vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.11.25 23:50:32
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 1 cores, 64 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 258.689
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LEPSILON = .TRUE.
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.45 1.98
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE Ba_sv 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Zr_sv 04Jan2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE Ba_sv 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0263 (will be added to EATOM!!)
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 2 EATOM=-1284.2219
kinetic energy error for atom= 0.0628 (will be added to EATOM!!)
PAW_PBE Ba_sv 06Sep2000 :
energy of atom 3 EATOM= -700.8560
kinetic energy error for atom= 0.0063 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.211 0.535 0.789- 15 2.56 16 2.57 19 3.18 18 3.38 17 3.41
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.35 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.23 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.57 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.14 20 3.38 19 3.46
6 0.711 0.535 0.711- 16 2.56 15 2.57 18 3.18 19 3.38 20 3.46
7 0.211 0.965 0.789- 13 2.56 14 2.57 19 3.18 18 3.38 17 3.51
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.42 18 3.46
9 0.993 0.250 0.565- 13 2.55 15 2.55 17 3.18 20 3.23
10 0.507 0.750 0.065- 14 2.55 16 2.55 18 3.18 19 3.23
11 0.007 0.750 0.435- 13 2.55 15 2.55 19 3.18 18 3.23
12 0.493 0.250 0.935- 14 2.55 16 2.55 20 3.18 17 3.23
13 0.000 0.000 0.500- 9 2.55 11 2.55 3 2.56 7 2.56 4 2.57 8 2.57 18 4.09 20 4.09
14 0.500 0.000 0.000- 10 2.55 12 2.55 4 2.56 8 2.56 7 2.57 3 2.57 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.06 19 4.09
17 0.049 0.256 0.011- 5 3.14 9 3.18 3 3.23 12 3.23 2 3.35 1 3.41 8 3.42 7 3.51
16 4.06
18 0.451 0.750 0.511- 10 3.18 6 3.18 4 3.18 11 3.23 1 3.38 7 3.38 2 3.46 8 3.46
13 4.09 15 4.09
19 0.951 0.750 0.989- 11 3.18 7 3.18 1 3.18 10 3.23 6 3.38 4 3.38 3 3.46 5 3.46
14 4.09 16 4.09
20 0.549 0.250 0.489- 12 3.18 8 3.18 2 3.18 9 3.23 5 3.38 3 3.38 6 3.46 4 3.46
13 4.09 15 4.09
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 507.9340
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
position of ions in fractional coordinates (direct lattice)
0.211137500 0.534707350 0.788841000
0.288862500 0.465292650 0.288841000
0.788862500 0.034707350 0.211159000
0.711137500 0.965292650 0.711159000
0.788862500 0.465292650 0.211159000
0.711137500 0.534707350 0.711159000
0.211137500 0.965292650 0.788841000
0.288862500 0.034707350 0.288841000
0.993276940 0.250000000 0.565064560
0.506723060 0.750000000 0.065064560
0.006723060 0.750000000 0.434935440
0.493276940 0.250000000 0.934935440
0.000000000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.255975000 0.011411640
0.450805530 0.750000000 0.511411640
0.950805530 0.750000000 0.988588360
0.549194470 0.250000000 0.488588360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 4 3 4
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.034883359 0.000000000 0.000000000 0.250000000 0.000000000 0.000000000
0.000000000 0.033196040 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.035419866 0.000000000 0.000000000 0.250000000
Length of vectors
0.034883359 0.033196040 0.035419866
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 26 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.250000 0.000000 0.000000 2.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.250000 0.333333 0.000000 2.000000
0.250000 -0.333333 0.000000 2.000000
0.500000 0.333333 0.000000 2.000000
0.000000 0.000000 0.250000 2.000000
0.250000 0.000000 0.250000 2.000000
-0.250000 0.000000 0.250000 2.000000
0.500000 0.000000 0.250000 2.000000
0.000000 0.333333 0.250000 2.000000
0.000000 -0.333333 0.250000 2.000000
0.250000 0.333333 0.250000 2.000000
-0.250000 -0.333333 0.250000 2.000000
0.250000 -0.333333 -0.250000 2.000000
-0.250000 0.333333 -0.250000 2.000000
0.500000 0.333333 0.250000 2.000000
0.500000 -0.333333 0.250000 2.000000
0.000000 0.000000 0.500000 1.000000
0.250000 0.000000 0.500000 2.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.333333 0.500000 2.000000
0.250000 0.333333 0.500000 2.000000
0.250000 -0.333333 0.500000 2.000000
0.500000 0.333333 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.034883 0.000000 0.000000 2.000000
0.069767 0.000000 0.000000 1.000000
0.000000 0.033196 0.000000 2.000000
0.034883 0.033196 0.000000 2.000000
0.034883 -0.033196 0.000000 2.000000
0.069767 0.033196 0.000000 2.000000
0.000000 0.000000 0.035420 2.000000
0.034883 0.000000 0.035420 2.000000
-0.034883 0.000000 0.035420 2.000000
0.069767 0.000000 0.035420 2.000000
0.000000 0.033196 0.035420 2.000000
0.000000 -0.033196 0.035420 2.000000
0.034883 0.033196 0.035420 2.000000
-0.034883 -0.033196 0.035420 2.000000
0.034883 -0.033196 -0.035420 2.000000
-0.034883 0.033196 -0.035420 2.000000
0.069767 0.033196 0.035420 2.000000
0.069767 -0.033196 0.035420 2.000000
0.000000 0.000000 0.070840 1.000000
0.034883 0.000000 0.070840 2.000000
0.069767 0.000000 0.070840 1.000000
0.000000 0.033196 0.070840 2.000000
0.034883 0.033196 0.070840 2.000000
0.034883 -0.033196 0.070840 2.000000
0.069767 0.033196 0.070840 2.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 48 k-points in 1st BZ
the following 48 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.02083333 1 t-inv F
0.250000 0.000000 0.000000 0.02083333 2 t-inv F
0.500000 0.000000 0.000000 0.02083333 3 t-inv F
0.000000 0.333333 0.000000 0.02083333 4 t-inv F
0.250000 0.333333 0.000000 0.02083333 5 t-inv F
0.250000 -0.333333 0.000000 0.02083333 6 t-inv F
0.500000 0.333333 0.000000 0.02083333 7 t-inv F
0.000000 0.000000 0.250000 0.02083333 8 t-inv F
0.250000 0.000000 0.250000 0.02083333 9 t-inv F
-0.250000 0.000000 0.250000 0.02083333 10 t-inv F
0.500000 0.000000 0.250000 0.02083333 11 t-inv F
0.000000 0.333333 0.250000 0.02083333 12 t-inv F
0.000000 -0.333333 0.250000 0.02083333 13 t-inv F
0.250000 0.333333 0.250000 0.02083333 14 t-inv F
-0.250000 -0.333333 0.250000 0.02083333 15 t-inv F
0.250000 -0.333333 -0.250000 0.02083333 16 t-inv F
-0.250000 0.333333 -0.250000 0.02083333 17 t-inv F
0.500000 0.333333 0.250000 0.02083333 18 t-inv F
0.500000 -0.333333 0.250000 0.02083333 19 t-inv F
0.000000 0.000000 0.500000 0.02083333 20 t-inv F
0.250000 0.000000 0.500000 0.02083333 21 t-inv F
0.500000 0.000000 0.500000 0.02083333 22 t-inv F
0.000000 0.333333 0.500000 0.02083333 23 t-inv F
0.250000 0.333333 0.500000 0.02083333 24 t-inv F
0.250000 -0.333333 0.500000 0.02083333 25 t-inv F
0.500000 0.333333 0.500000 0.02083333 26 t-inv F
-0.250000 0.000000 0.000000 0.02083333 2 t-inv T
0.000000 -0.333333 0.000000 0.02083333 4 t-inv T
-0.250000 -0.333333 0.000000 0.02083333 5 t-inv T
-0.250000 0.333333 0.000000 0.02083333 6 t-inv T
-0.500000 -0.333333 0.000000 0.02083333 7 t-inv T
0.000000 0.000000 -0.250000 0.02083333 8 t-inv T
-0.250000 0.000000 -0.250000 0.02083333 9 t-inv T
0.250000 0.000000 -0.250000 0.02083333 10 t-inv T
-0.500000 0.000000 -0.250000 0.02083333 11 t-inv T
0.000000 -0.333333 -0.250000 0.02083333 12 t-inv T
0.000000 0.333333 -0.250000 0.02083333 13 t-inv T
-0.250000 -0.333333 -0.250000 0.02083333 14 t-inv T
0.250000 0.333333 -0.250000 0.02083333 15 t-inv T
-0.250000 0.333333 0.250000 0.02083333 16 t-inv T
0.250000 -0.333333 0.250000 0.02083333 17 t-inv T
-0.500000 -0.333333 -0.250000 0.02083333 18 t-inv T
-0.500000 0.333333 -0.250000 0.02083333 19 t-inv T
-0.250000 0.000000 -0.500000 0.02083333 21 t-inv T
0.000000 -0.333333 -0.500000 0.02083333 23 t-inv T
-0.250000 -0.333333 -0.500000 0.02083333 24 t-inv T
-0.250000 0.333333 -0.500000 0.02083333 25 t-inv T
-0.500000 -0.333333 -0.500000 0.02083333 26 t-inv T
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 26 k-points in BZ NKDIM = 26 number of bands NBANDS= 128
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 31360
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4064
dimension x,y,z NGX = 28 NGY = 40 NGZ = 28
dimension x,y,z NGXF= 56 NGYF= 80 NGZF= 56
support grid NGXF= 56 NGYF= 80 NGZF= 56
ions per type = 12 4 4
NGX,Y,Z is equivalent to a cutoff of 6.50, 6.62, 6.60 a.u.
NGXF,Y,Z is equivalent to a cutoff of 12.99, 13.24, 13.19 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 258.7 eV 19.01 Ry 4.36 a.u. 9.40 13.17 9.26*2*pi/ulx,y,z
ENINI = 258.7 initial cutoff
ENAUG = 461.3 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-05 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.117E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 32.07 91.22137.33
Ionic Valenz
ZVAL = 6.00 12.00 10.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.45 1.98
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 160.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.20E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 25.40 171.39
Fermi-wavevector in a.u.,A,eV,Ry = 1.113899 2.104964 16.881708 1.240771
Thomas-Fermi vector in A = 2.250488
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= T determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 48
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.03488336 0.00000000 0.00000000 0.042
0.06976672 0.00000000 0.00000000 0.021
0.00000000 0.03319604 0.00000000 0.042
0.03488336 0.03319604 0.00000000 0.042
0.03488336 -0.03319604 0.00000000 0.042
0.06976672 0.03319604 0.00000000 0.042
0.00000000 0.00000000 0.03541987 0.042
0.03488336 0.00000000 0.03541987 0.042
-0.03488336 0.00000000 0.03541987 0.042
0.06976672 0.00000000 0.03541987 0.042
0.00000000 0.03319604 0.03541987 0.042
0.00000000 -0.03319604 0.03541987 0.042
0.03488336 0.03319604 0.03541987 0.042
-0.03488336 -0.03319604 0.03541987 0.042
0.03488336 -0.03319604 -0.03541987 0.042
-0.03488336 0.03319604 -0.03541987 0.042
0.06976672 0.03319604 0.03541987 0.042
0.06976672 -0.03319604 0.03541987 0.042
0.00000000 0.00000000 0.07083973 0.021
0.03488336 0.00000000 0.07083973 0.042
0.06976672 0.00000000 0.07083973 0.021
0.00000000 0.03319604 0.07083973 0.042
0.03488336 0.03319604 0.07083973 0.042
0.03488336 -0.03319604 0.07083973 0.042
0.06976672 0.03319604 0.07083973 0.042
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.021
0.25000000 0.00000000 0.00000000 0.042
0.50000000 0.00000000 0.00000000 0.021
0.00000000 0.33333333 0.00000000 0.042
0.25000000 0.33333333 0.00000000 0.042
0.25000000 -0.33333333 0.00000000 0.042
0.50000000 0.33333333 0.00000000 0.042
0.00000000 0.00000000 0.25000000 0.042
0.25000000 0.00000000 0.25000000 0.042
-0.25000000 0.00000000 0.25000000 0.042
0.50000000 0.00000000 0.25000000 0.042
0.00000000 0.33333333 0.25000000 0.042
0.00000000 -0.33333333 0.25000000 0.042
0.25000000 0.33333333 0.25000000 0.042
-0.25000000 -0.33333333 0.25000000 0.042
0.25000000 -0.33333333 -0.25000000 0.042
-0.25000000 0.33333333 -0.25000000 0.042
0.50000000 0.33333333 0.25000000 0.042
0.50000000 -0.33333333 0.25000000 0.042
0.00000000 0.00000000 0.50000000 0.021
0.25000000 0.00000000 0.50000000 0.042
0.50000000 0.00000000 0.50000000 0.021
0.00000000 0.33333333 0.50000000 0.042
0.25000000 0.33333333 0.50000000 0.042
0.25000000 -0.33333333 0.50000000 0.042
0.50000000 0.33333333 0.50000000 0.042
position of ions in fractional coordinates (direct lattice)
0.21113750 0.53470735 0.78884100
0.28886250 0.46529265 0.28884100
0.78886250 0.03470735 0.21115900
0.71113750 0.96529265 0.71115900
0.78886250 0.46529265 0.21115900
0.71113750 0.53470735 0.71115900
0.21113750 0.96529265 0.78884100
0.28886250 0.03470735 0.28884100
0.99327694 0.25000000 0.56506456
0.50672306 0.75000000 0.06506456
0.00672306 0.75000000 0.43493544
0.49327694 0.25000000 0.93493544
0.00000000 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25597500 0.01141164
0.45080553 0.75000000 0.51141164
0.95080553 0.75000000 0.98858836
0.54919447 0.25000000 0.48858836
position of ions in cartesian coordinates (Angst):
1.51316777 5.36918811 5.56778639
2.07020272 4.67217023 2.03869346
5.65357321 0.34850894 1.49039947
5.09653826 9.69284940 5.01949240
5.65357321 4.67217023 1.49039947
5.09653826 5.36918811 5.01949240
1.51316777 9.69284940 5.56778639
2.07020272 0.34850894 2.03869346
7.11855855 2.51033959 3.98833069
3.63155292 7.53101875 0.45923776
0.04818243 7.53101875 3.06985517
3.53518806 2.51033959 6.59894810
0.00000000 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.57033670 0.08054548
3.23080647 7.53101875 3.60963841
6.81417696 7.53101875 6.97764038
3.93593451 2.51033959 3.44854745
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 4831
k-point 2 : 0.2500 0.0000 0.0000 plane waves: 4797
k-point 3 : 0.5000 0.0000 0.0000 plane waves: 4778
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 4806
k-point 5 : 0.2500 0.3333 0.0000 plane waves: 4800
k-point 6 : 0.2500-0.3333 0.0000 plane waves: 4800
k-point 7 : 0.5000 0.3333 0.0000 plane waves: 4806
k-point 8 : 0.0000 0.0000 0.2500 plane waves: 4789
k-point 9 : 0.2500 0.0000 0.2500 plane waves: 4804
k-point 10 : -0.2500 0.0000 0.2500 plane waves: 4804
k-point 11 : 0.5000 0.0000 0.2500 plane waves: 4780
k-point 12 : 0.0000 0.3333 0.2500 plane waves: 4804
k-point 13 : 0.0000-0.3333 0.2500 plane waves: 4804
k-point 14 : 0.2500 0.3333 0.2500 plane waves: 4798
k-point 15 : -0.2500-0.3333 0.2500 plane waves: 4798
k-point 16 : 0.2500-0.3333-0.2500 plane waves: 4798
k-point 17 : -0.2500 0.3333-0.2500 plane waves: 4798
k-point 18 : 0.5000 0.3333 0.2500 plane waves: 4788
k-point 19 : 0.5000-0.3333 0.2500 plane waves: 4788
k-point 20 : 0.0000 0.0000 0.5000 plane waves: 4806
k-point 21 : 0.2500 0.0000 0.5000 plane waves: 4798
k-point 22 : 0.5000 0.0000 0.5000 plane waves: 4804
k-point 23 : 0.0000 0.3333 0.5000 plane waves: 4814
k-point 24 : 0.2500 0.3333 0.5000 plane waves: 4790
k-point 25 : 0.2500-0.3333 0.5000 plane waves: 4790
k-point 26 : 0.5000 0.3333 0.5000 plane waves: 4800
maximum and minimum number of plane-waves per node : 4831 4778
maximum number of plane-waves: 4831
maximum index in each direction:
IXMAX= 9 IYMAX= 13 IZMAX= 9
IXMIN= -9 IYMIN= -13 IZMIN= -9
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 40 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 40 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 19 NGY = 27 NGZ = 19
(NGX = 56 NGY = 80 NGZ = 56)
gives a total of 9747 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 160.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 270 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.222
Maximum number of real-space cells 3x 2x 3
Maximum number of reciprocal cells 3x 3x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) : 0.6036891E+03 (-0.5419713E+04)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2177.06432133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35910437
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00889721
eigenvalues EBANDS = -576.87389401
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.68914492 eV
energy without entropy = 603.69804213 energy(sigma->0) = 603.69359352
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9536
total energy-change (2. order) :-0.7025408E+03 (-0.6920544E+03)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2177.06432133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35910437
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.42357302
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.85163689 eV
energy without entropy = -98.85163689 energy(sigma->0) = -98.85163689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12928
total energy-change (2. order) :-0.4040250E+02 (-0.4033768E+02)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2177.06432133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35910437
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.82607542
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.25413929 eV
energy without entropy = -139.25413929 energy(sigma->0) = -139.25413929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.3700781E+00 (-0.3700361E+00)
number of electron 160.0000000 magnetization
augmentation part 160.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2177.06432133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35910437
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.19615353
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62421739 eV
energy without entropy = -139.62421739 energy(sigma->0) = -139.62421739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.6445650E-02 (-0.6445577E-02)
number of electron 160.0000182 magnetization
augmentation part -16.1304992 magnetization
Broyden mixing:
rms(total) = 0.31140E+01 rms(broyden)= 0.31137E+01
rms(prec ) = 0.36137E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2177.06432133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.35910437
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.20259918
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63066304 eV
energy without entropy = -139.63066304 energy(sigma->0) = -139.63066304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8192
total energy-change (2. order) : 0.1190981E+02 (-0.3271280E+01)
number of electron 160.0000170 magnetization
augmentation part -15.2633329 magnetization
Broyden mixing:
rms(total) = 0.15962E+01 rms(broyden)= 0.15961E+01
rms(prec ) = 0.16424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
1.4362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2114.63674675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03416097
PAW double counting = 10938.07386531 -10828.80161496
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.00365588
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72084882 eV
energy without entropy = -127.72084882 energy(sigma->0) = -127.72084882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3445244E-01 (-0.2659581E+00)
number of electron 160.0000164 magnetization
augmentation part -15.3007972 magnetization
Broyden mixing:
rms(total) = 0.87438E+00 rms(broyden)= 0.87427E+00
rms(prec ) = 0.90004E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8315
1.2131 2.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2104.81539848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.62771681
PAW double counting = 13429.57816288 -13323.16686706
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.59205791
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75530126 eV
energy without entropy = -127.75530126 energy(sigma->0) = -127.75530126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7808
total energy-change (2. order) :-0.6707100E-01 (-0.8327311E-01)
number of electron 160.0000165 magnetization
augmentation part -15.4879904 magnetization
Broyden mixing:
rms(total) = 0.15265E+00 rms(broyden)= 0.15260E+00
rms(prec ) = 0.20794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
2.3754 1.0577 1.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2117.36996494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72077454
PAW double counting = 16311.13870931 -16201.41985199
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.50518169
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82237226 eV
energy without entropy = -127.82237226 energy(sigma->0) = -127.82237226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5263288E-01 (-0.2966075E-01)
number of electron 160.0000164 magnetization
augmentation part -15.3726024 magnetization
Broyden mixing:
rms(total) = 0.48379E-01 rms(broyden)= 0.48354E-01
rms(prec ) = 0.58950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
2.2627 1.3690 0.9845 0.9845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2112.44262348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.74668467
PAW double counting = 16162.52046958 -16053.83404616
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.37336649
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76973938 eV
energy without entropy = -127.76973938 energy(sigma->0) = -127.76973938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.4170859E-03 (-0.1852434E-02)
number of electron 160.0000164 magnetization
augmentation part -15.3999043 magnetization
Broyden mixing:
rms(total) = 0.22034E-01 rms(broyden)= 0.22028E-01
rms(prec ) = 0.27710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5677
2.6521 2.2746 1.0561 1.0561 0.7995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2114.79909079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82593815
PAW double counting = 16091.38468247 -15982.27394712
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.52088167
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77015647 eV
energy without entropy = -127.77015647 energy(sigma->0) = -127.77015647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1977680E-02 (-0.2930295E-03)
number of electron 160.0000164 magnetization
augmentation part -15.3944212 magnetization
Broyden mixing:
rms(total) = 0.13230E-01 rms(broyden)= 0.13229E-01
rms(prec ) = 0.15411E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
2.5632 2.3202 1.2510 1.0672 0.8823 0.8823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2116.15430106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95953249
PAW double counting = 16109.86508097 -16000.44541723
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.61017183
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77213415 eV
energy without entropy = -127.77213415 energy(sigma->0) = -127.77213415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9984
total energy-change (2. order) : 0.6984093E-04 (-0.6853682E-04)
number of electron 160.0000164 magnetization
augmentation part -15.3876242 magnetization
Broyden mixing:
rms(total) = 0.35137E-02 rms(broyden)= 0.35124E-02
rms(prec ) = 0.38752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5578
2.6259 2.6259 1.4375 1.4375 0.9798 0.9798 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2115.79063375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95142161
PAW double counting = 16098.99960033 -15989.67240580
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.87318920
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77206431 eV
energy without entropy = -127.77206431 energy(sigma->0) = -127.77206431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.4989852E-04 (-0.9034994E-05)
number of electron 160.0000164 magnetization
augmentation part -15.3890749 magnetization
Broyden mixing:
rms(total) = 0.29276E-02 rms(broyden)= 0.29276E-02
rms(prec ) = 0.35380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5376
2.8780 2.3040 1.8768 1.2574 1.2574 0.8859 0.9206 0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2115.91064237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95552022
PAW double counting = 16085.31904444 -15975.99057880
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.75860019
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77211420 eV
energy without entropy = -127.77211420 energy(sigma->0) = -127.77211420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.2751724E-05 (-0.5604311E-05)
number of electron 160.0000164 magnetization
augmentation part -15.3875406 magnetization
Broyden mixing:
rms(total) = 0.66702E-03 rms(broyden)= 0.66674E-03
rms(prec ) = 0.80331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
3.0479 2.5610 1.7672 1.5602 1.3418 1.2050 0.9047 0.9068 0.9068
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2115.82307503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95703674
PAW double counting = 16091.60445640 -15982.30068294
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.82298913
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77211145 eV
energy without entropy = -127.77211145 energy(sigma->0) = -127.77211145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.1709686E-06 (-0.4982560E-06)
number of electron 160.0000164 magnetization
augmentation part -15.3875406 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2115.85195886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95800512
PAW double counting = 16090.35404419 -15981.04863588
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.79670870
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77211162 eV
energy without entropy = -127.77211162 energy(sigma->0) = -127.77211162
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.0638 1.2192
(the norm of the test charge is 1.0000)
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E-fermi : 3.9288 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9287797407
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127 11.9041 0.00000
128 11.9114 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3319 2.00000
2 -45.3316 2.00000
3 -45.3053 2.00000
4 -45.3050 2.00000
5 -23.3821 2.00000
6 -23.3813 2.00000
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14 -23.3499 2.00000
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17 -22.8123 2.00000
18 -22.8117 2.00000
19 -22.8103 2.00000
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22 -8.7987 2.00000
23 -8.6356 2.00000
24 -8.6300 2.00000
25 -8.4800 2.00000
26 -8.4651 2.00000
27 -8.2201 2.00000
28 -8.2052 2.00000
29 -8.1309 2.00000
30 -8.1267 2.00000
31 -8.1032 2.00000
32 -8.0923 2.00000
33 -7.5063 2.00000
34 -7.4961 2.00000
35 -7.3787 2.00000
36 -7.3701 2.00000
37 -7.2963 2.00000
38 -7.2916 2.00000
39 -7.1421 2.00000
40 -7.1349 2.00000
41 -7.0467 2.00000
42 -7.0428 2.00000
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55 1.1382 2.00000
56 1.1402 2.00000
57 1.1882 2.00000
58 1.1914 2.00000
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60 1.2668 2.00000
61 1.4517 2.00000
62 1.4538 2.00000
63 1.5022 2.00000
64 1.5043 2.00000
65 1.8423 2.00000
66 1.8442 2.00000
67 2.1858 2.00000
68 2.1892 2.00000
69 2.5979 2.00000
70 2.6034 2.00000
71 2.6944 2.00000
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73 2.7908 2.00000
74 2.7923 2.00000
75 2.9788 2.00000
76 2.9899 2.00000
77 3.0701 2.00000
78 3.0751 2.00000
79 3.4162 2.00000
80 3.4212 2.00000
81 5.4711 0.00000
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83 6.1039 0.00000
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85 6.1695 0.00000
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93 7.7135 0.00000
94 7.7168 0.00000
95 7.9847 0.00000
96 7.9868 0.00000
97 8.2250 0.00000
98 8.2364 0.00000
99 8.5099 0.00000
100 8.5144 0.00000
101 8.7480 0.00000
102 8.7616 0.00000
103 8.8555 0.00000
104 8.8602 0.00000
105 9.0745 0.00000
106 9.0865 0.00000
107 9.3413 0.00000
108 9.3533 0.00000
109 9.4528 0.00000
110 9.4652 0.00000
111 9.5537 0.00000
112 9.5677 0.00000
113 9.8576 0.00000
114 9.8657 0.00000
115 10.0434 0.00000
116 10.0584 0.00000
117 10.2252 0.00000
118 10.2325 0.00000
119 10.3960 0.00000
120 10.4108 0.00000
121 11.1562 0.00000
122 11.1659 0.00000
123 11.4508 0.00000
124 11.4645 0.00000
125 11.7394 0.00000
126 11.7446 0.00000
127 11.8948 0.00000
128 11.9017 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3319 2.00000
2 -45.3316 2.00000
3 -45.3053 2.00000
4 -45.3050 2.00000
5 -23.3842 2.00000
6 -23.3833 2.00000
7 -23.3766 2.00000
8 -23.3762 2.00000
9 -23.3638 2.00000
10 -23.3628 2.00000
11 -23.3550 2.00000
12 -23.3545 2.00000
13 -23.3522 2.00000
14 -23.3516 2.00000
15 -23.3333 2.00000
16 -23.3324 2.00000
17 -22.8114 2.00000
18 -22.8114 2.00000
19 -22.8108 2.00000
20 -22.8092 2.00000
21 -8.8695 2.00000
22 -8.8674 2.00000
23 -8.6797 2.00000
24 -8.6768 2.00000
25 -8.4225 2.00000
26 -8.4182 2.00000
27 -8.2468 2.00000
28 -8.2397 2.00000
29 -8.0532 2.00000
30 -8.0514 2.00000
31 -8.0339 2.00000
32 -8.0331 2.00000
33 -7.5706 2.00000
34 -7.5690 2.00000
35 -7.4630 2.00000
36 -7.4603 2.00000
37 -7.2626 2.00000
38 -7.2579 2.00000
39 -7.1411 2.00000
40 -7.1353 2.00000
41 -6.9154 2.00000
42 -6.9121 2.00000
43 -6.9056 2.00000
44 -6.9031 2.00000
45 -0.1457 2.00000
46 -0.1440 2.00000
47 0.0022 2.00000
48 0.0036 2.00000
49 0.3807 2.00000
50 0.3812 2.00000
51 0.5409 2.00000
52 0.5411 2.00000
53 0.9831 2.00000
54 0.9861 2.00000
55 1.0140 2.00000
56 1.0147 2.00000
57 1.2857 2.00000
58 1.2868 2.00000
59 1.4114 2.00000
60 1.4116 2.00000
61 1.6534 2.00000
62 1.6561 2.00000
63 1.8185 2.00000
64 1.8214 2.00000
65 1.9273 2.00000
66 1.9336 2.00000
67 2.2148 2.00000
68 2.2198 2.00000
69 2.3148 2.00000
70 2.3150 2.00000
71 2.5103 2.00000
72 2.5135 2.00000
73 2.8259 2.00000
74 2.8295 2.00000
75 2.8547 2.00000
76 2.8572 2.00000
77 2.9719 2.00000
78 2.9757 2.00000
79 3.4484 2.00000
80 3.4506 2.00000
81 5.3297 0.00000
82 5.3302 0.00000
83 6.0987 0.00000
84 6.1047 0.00000
85 6.1281 0.00000
86 6.1324 0.00000
87 6.2643 0.00000
88 6.2663 0.00000
89 6.6708 0.00000
90 6.6732 0.00000
91 6.7574 0.00000
92 6.7592 0.00000
93 7.5941 0.00000
94 7.5967 0.00000
95 7.7913 0.00000
96 7.7919 0.00000
97 8.4437 0.00000
98 8.4468 0.00000
99 8.5854 0.00000
100 8.5913 0.00000
101 8.8002 0.00000
102 8.8040 0.00000
103 9.0117 0.00000
104 9.0127 0.00000
105 9.1760 0.00000
106 9.1792 0.00000
107 9.2877 0.00000
108 9.3234 0.00000
109 9.3456 0.00000
110 9.3609 0.00000
111 9.7974 0.00000
112 9.8221 0.00000
113 10.0186 0.00000
114 10.0266 0.00000
115 10.1360 0.00000
116 10.1483 0.00000
117 10.3747 0.00000
118 10.3759 0.00000
119 10.4606 0.00000
120 10.4728 0.00000
121 11.4037 0.00000
122 11.4070 0.00000
123 11.4724 0.00000
124 11.4767 0.00000
125 11.4847 0.00000
126 11.4890 0.00000
127 11.7700 0.00000
128 11.7806 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
39.537 45.406 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.406 52.148 -0.002 -0.002 0.002 -0.003 -0.002 0.002
-0.002 -0.002 8.264 -0.000 0.000 11.202 -0.001 0.000
-0.002 -0.002 -0.000 8.267 0.004 -0.001 11.207 0.005
0.002 0.002 0.000 0.004 8.268 0.000 0.005 11.207
-0.002 -0.003 11.202 -0.001 0.000 15.204 -0.001 0.000
-0.002 -0.002 -0.001 11.207 0.005 -0.001 15.211 0.006
0.002 0.002 0.000 0.005 11.207 0.000 0.006 15.211
total augmentation occupancy for first ion, spin component: 1
9.191 -4.950 -0.176 -0.231 0.116 0.065 0.093 -0.042
-4.950 3.044 0.155 0.201 -0.104 -0.053 -0.074 0.035
-0.176 0.155 3.803 -0.007 -0.026 -1.058 0.013 0.010
-0.231 0.201 -0.007 4.347 0.549 0.013 -1.358 -0.301
0.116 -0.104 -0.026 0.549 4.363 0.010 -0.301 -1.367
0.065 -0.053 -1.058 0.013 0.010 0.317 -0.005 -0.005
0.093 -0.074 0.013 -1.358 -0.301 -0.005 0.452 0.137
-0.042 0.035 0.010 -0.301 -1.367 -0.005 0.137 0.457
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 565.26314 565.26314 565.26314
Ewald -3051.31173 -2954.52814 -3034.43116 0.32232 1.86652 -0.07195
Hartree 686.49099 738.25984 691.09846 0.22422 0.57626 -0.02212
E(xc) -591.87038 -591.69916 -591.82182 0.00021 0.01040 -0.00027
Local -510.06747 -658.94319 -531.23230 -0.59665 -2.50885 0.09415
n-local 708.32211 709.74385 709.48131 0.01068 -0.01059 0.00105
augment -226.19974 -226.22581 -226.48898 -0.00164 -0.00033 0.00004
Kinetic 2417.40779 2416.29729 2415.84644 0.00922 0.20296 -0.01056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9652982 -1.8321906 -2.2849188 -0.0316358 0.1363795 -0.0096656
in kB -6.1991447 -5.7792832 -7.2073246 -0.0997888 0.4301823 -0.0304884
external PRESSURE = -6.3952509 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 258.69
volume of cell : 507.93
direct lattice vectors reciprocal lattice vectors
7.166740980 0.000000000 0.000000000 0.139533437 0.000000000 0.000000000
0.000000000 10.041358340 0.000000000 0.000000000 0.099588120 0.000000000
0.000000000 0.000000000 7.058185860 0.000000000 0.000000000 0.141679465
length of vectors
7.166740980 10.041358340 7.058185860 0.139533437 0.099588120 0.141679465
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.114E+02 -.143E+02 -.176E+02 -.116E+02 0.146E+02 0.177E+02 0.255E+00 -.250E+00 -.108E+00 0.146E-03 -.227E-03 -.119E-03
-.135E+02 0.122E+02 -.201E+02 0.138E+02 -.124E+02 0.202E+02 -.252E+00 0.277E+00 -.108E+00 -.113E-03 0.224E-03 -.156E-03
-.140E+02 -.135E+02 0.201E+02 0.143E+02 0.137E+02 -.202E+02 -.220E+00 -.183E+00 0.802E-01 -.120E-03 -.247E-03 0.169E-03
0.119E+02 0.120E+02 0.184E+02 -.121E+02 -.122E+02 -.185E+02 0.244E+00 0.235E+00 0.101E+00 0.162E-03 0.242E-03 0.132E-03
-.106E+02 0.118E+02 0.175E+02 0.108E+02 -.121E+02 -.176E+02 -.298E+00 0.329E+00 0.148E+00 -.136E-03 0.223E-03 0.126E-03
0.128E+02 -.132E+02 0.193E+02 -.131E+02 0.134E+02 -.194E+02 0.264E+00 -.267E+00 0.119E+00 0.103E-03 -.219E-03 0.150E-03
0.132E+02 0.109E+02 -.200E+02 -.135E+02 -.111E+02 0.201E+02 0.256E+00 0.242E+00 -.116E+00 0.111E-03 0.235E-03 -.175E-03
-.112E+02 -.132E+02 -.176E+02 0.114E+02 0.134E+02 0.177E+02 -.251E+00 -.231E+00 -.107E+00 -.153E-03 -.244E-03 -.125E-03
-.125E+02 0.226E+01 -.301E+02 0.126E+02 -.225E+01 0.303E+02 -.539E-01 0.296E-01 -.249E+00 0.525E-04 -.775E-04 -.105E-03
0.125E+02 -.118E+01 -.300E+02 -.126E+02 0.116E+01 0.303E+02 0.539E-01 -.178E-01 -.250E+00 -.498E-04 0.213E-04 -.107E-03
0.125E+02 -.123E+01 0.300E+02 -.126E+02 0.122E+01 -.303E+02 0.542E-01 -.169E-01 0.249E+00 -.540E-04 0.751E-04 0.108E-03
-.125E+02 0.214E+01 0.300E+02 0.126E+02 -.213E+01 -.303E+02 -.547E-01 0.326E-01 0.250E+00 0.516E-04 -.180E-04 0.105E-03
-.253E+00 -.910E+00 0.175E+00 0.267E+00 0.915E+00 -.186E+00 -.390E-02 0.224E-02 0.256E-02 -.247E-04 -.120E-04 0.239E-04
0.789E+00 -.950E+00 -.439E-01 -.807E+00 0.959E+00 0.623E-01 -.138E-02 0.101E-02 -.629E-02 0.254E-04 -.152E-04 -.181E-04
0.259E+00 -.814E+00 -.182E+00 -.274E+00 0.818E+00 0.193E+00 0.416E-02 0.297E-02 -.241E-02 0.203E-04 0.507E-06 -.218E-04
-.819E+00 -.856E+00 0.456E-01 0.839E+00 0.864E+00 -.640E-01 0.166E-02 0.150E-02 0.640E-02 -.210E-04 -.303E-05 0.108E-04
0.316E+02 0.115E+02 0.130E+02 -.312E+02 -.115E+02 -.130E+02 -.379E+00 -.205E+00 -.850E-01 -.642E-04 0.160E-04 -.167E-03
-.316E+02 -.142E+01 0.130E+02 0.312E+02 0.149E+01 -.129E+02 0.379E+00 -.453E-01 -.817E-01 0.644E-04 0.167E-05 -.164E-03
-.315E+02 -.305E+01 -.130E+02 0.311E+02 0.313E+01 0.129E+02 0.379E+00 -.420E-01 0.819E-01 0.614E-04 -.870E-06 0.165E-03
0.316E+02 0.178E+01 -.130E+02 -.312E+02 -.184E+01 0.129E+02 -.379E+00 0.392E-01 0.815E-01 -.621E-04 -.866E-06 0.168E-03
-----------------------------------------------------------------------------------------------
0.147E-02 0.655E-01 -.822E-02 -.107E-13 0.260E-13 0.711E-14 -.191E-02 -.656E-01 0.736E-02 -.447E-06 -.247E-04 -.202E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.022336 -0.026711 -0.015494
2.07020 4.67217 2.03869 -0.014189 0.047506 -0.008437
5.65357 0.34851 1.49040 0.004626 0.000755 -0.007798
5.09654 9.69285 5.01949 0.015113 0.029836 0.011813
5.65357 4.67217 1.49040 -0.051192 0.079562 0.043721
5.09654 5.36919 5.01949 0.025452 -0.042454 0.018987
1.51317 9.69285 5.56779 0.019972 0.040687 -0.016909
2.07020 0.34851 2.03869 -0.024022 -0.027662 -0.019397
7.11856 2.51034 3.98833 0.009593 0.040460 -0.011081
3.63155 7.53102 0.45924 -0.009484 -0.030368 -0.011385
0.04818 7.53102 3.06986 -0.009426 -0.029213 0.011344
3.53519 2.51034 6.59895 0.009219 0.044677 0.011712
0.00000 0.00000 3.52909 0.010588 0.007368 -0.008278
3.58337 0.00000 0.00000 -0.019610 0.009819 0.012153
0.00000 5.02068 3.52909 -0.011050 0.006619 0.008265
3.58337 5.02068 0.00000 0.021613 0.009508 -0.011931
0.35256 2.57034 0.08055 0.017364 -0.198317 -0.022044
3.23081 7.53102 3.60964 -0.016826 0.028532 -0.014667
6.81418 7.53102 6.97764 -0.017052 0.037463 0.014657
3.93593 2.51034 3.44855 0.016974 -0.028068 0.014769
-----------------------------------------------------------------------------------
total drift: -0.000433 -0.000131 -0.000859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7721116229 eV
energy without entropy= -127.7721116229 energy(sigma->0) = -127.77211162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.26840750 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.54335416 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.15269818 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.51504616 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.81720153 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.86737409 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88116560 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88264861 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88299835 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88330192 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88354205 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88377007 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88364325 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88379346 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88373759 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88381583 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.88370676 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.30284121 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.90880101 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.64994820 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.03494213 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.30622143 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.34826383 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35503083 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35659471 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35712812 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35715911 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35724350 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35726692 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35722656 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35729898 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35722542 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35728878 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.03511690 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.77960700 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.45483257 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.75265755 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.04422683 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.05089670 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10418450 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11672122 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11623471 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11627508 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11313104 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11428406 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11403240 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11377101 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11451053 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11384292 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81380092
---------------------------------------------------
free energy TOTEN = -11.81380092 eV
energy without entropy = -11.81380092
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.42598452
---------------------------------------------------
free energy TOTEN = -13.42598452 eV
energy without entropy = -13.42598452
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48155572
---------------------------------------------------
free energy TOTEN = -13.48155572 eV
energy without entropy = -13.48155572
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.48890927
---------------------------------------------------
free energy TOTEN = -13.48890927 eV
energy without entropy = -13.48890927
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.49005127
---------------------------------------------------
free energy TOTEN = -13.49005127 eV
energy without entropy = -13.49005127
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.49022596
---------------------------------------------------
free energy TOTEN = -13.49022596 eV
energy without entropy = -13.49022596
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.49025717
---------------------------------------------------
free energy TOTEN = -13.49025717 eV
energy without entropy = -13.49025717
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.49026375
---------------------------------------------------
free energy TOTEN = -13.49026375 eV
energy without entropy = -13.49026375
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.49026567
---------------------------------------------------
free energy TOTEN = -13.49026567 eV
energy without entropy = -13.49026567
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.49026610
---------------------------------------------------
free energy TOTEN = -13.49026610 eV
energy without entropy = -13.49026610
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.980 -0.006 0.000
dielectric tensor component 1 : 10.612 -0.002 0.000
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79484263
---------------------------------------------------
free energy TOTEN = -11.79484263 eV
energy without entropy = -11.79484263
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.15498209
---------------------------------------------------
free energy TOTEN = -13.15498209 eV
energy without entropy = -13.15498209
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20207682
---------------------------------------------------
free energy TOTEN = -13.20207682 eV
energy without entropy = -13.20207682
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20880200
---------------------------------------------------
free energy TOTEN = -13.20880200 eV
energy without entropy = -13.20880200
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20975123
---------------------------------------------------
free energy TOTEN = -13.20975123 eV
energy without entropy = -13.20975123
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20991756
---------------------------------------------------
free energy TOTEN = -13.20991756 eV
energy without entropy = -13.20991756
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20995089
---------------------------------------------------
free energy TOTEN = -13.20995089 eV
energy without entropy = -13.20995089
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20995843
---------------------------------------------------
free energy TOTEN = -13.20995843 eV
energy without entropy = -13.20995843
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20996059
---------------------------------------------------
free energy TOTEN = -13.20996059 eV
energy without entropy = -13.20996059
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20996124
---------------------------------------------------
free energy TOTEN = -13.20996124 eV
energy without entropy = -13.20996124
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20996143
---------------------------------------------------
free energy TOTEN = -13.20996143 eV
energy without entropy = -13.20996143
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.20996150
---------------------------------------------------
free energy TOTEN = -13.20996150 eV
energy without entropy = -13.20996150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : -0.006 26.420 0.009
dielectric tensor component 2 : -0.002 10.412 0.003
--------------------------------------------------------------------------------------------------------
Linear response to external field (no local field effect), progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.44477775
---------------------------------------------------
free energy TOTEN = -11.44477775 eV
energy without entropy = -11.44477775
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.99575384
---------------------------------------------------
free energy TOTEN = -12.99575384 eV
energy without entropy = -12.99575384
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.04847462
---------------------------------------------------
free energy TOTEN = -13.04847462 eV
energy without entropy = -13.04847462
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05518190
---------------------------------------------------
free energy TOTEN = -13.05518190 eV
energy without entropy = -13.05518190
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05620823
---------------------------------------------------
free energy TOTEN = -13.05620823 eV
energy without entropy = -13.05620823
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05636888
---------------------------------------------------
free energy TOTEN = -13.05636888 eV
energy without entropy = -13.05636888
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05639845
---------------------------------------------------
free energy TOTEN = -13.05639845 eV
energy without entropy = -13.05639845
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05640526
---------------------------------------------------
free energy TOTEN = -13.05640526 eV
energy without entropy = -13.05640526
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05640705
---------------------------------------------------
free energy TOTEN = -13.05640705 eV
energy without entropy = -13.05640705
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05640755
---------------------------------------------------
free energy TOTEN = -13.05640755 eV
energy without entropy = -13.05640755
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05640768
---------------------------------------------------
free energy TOTEN = -13.05640768 eV
energy without entropy = -13.05640768
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.05640772
---------------------------------------------------
free energy TOTEN = -13.05640772 eV
energy without entropy = -13.05640772
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 0.009 26.113
dielectric tensor component 3 : 0.000 0.003 10.303
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE, excluding Hartree and local field effects)
------------------------------------------------------
10.611883 -0.002292 0.000044
-0.002295 10.412169 0.003042
0.000062 0.003062 10.302765
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 1
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.81380092
---------------------------------------------------
free energy TOTEN = -11.81380092 eV
energy without entropy = -11.81380092
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60267E+00 rms(broyden)= 0.60236E+00
rms(prec ) = 0.78981E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.42598452
---------------------------------------------------
free energy TOTEN = -13.42598452 eV
energy without entropy = -13.42598452
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30148E+00 rms(broyden)= 0.30145E+00
rms(prec ) = 0.37816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7810
1.7810
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34561489
-V(xc)+E(xc) XCENC = 0.24846775
PAW double counting = 1.41083042 -1.41134669
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.46795348
---------------------------------------------------
free energy TOTEN = -12.56561689 eV
energy without entropy = -12.56561689
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10340E+00 rms(broyden)= 0.10334E+00
rms(prec ) = 0.12182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
1.6003 2.4272
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07772396
-V(xc)+E(xc) XCENC = 0.91953444
PAW double counting = 4.64152321 -4.63925247
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.07335577
---------------------------------------------------
free energy TOTEN = -12.22927455 eV
energy without entropy = -12.22927455
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22748E-01 rms(broyden)= 0.22702E-01
rms(prec ) = 0.27351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6583
1.0067 1.7255 2.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23582870
-V(xc)+E(xc) XCENC = 1.28885832
PAW double counting = 5.73072455 -5.72503638
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18173392
---------------------------------------------------
free energy TOTEN = -12.12301613 eV
energy without entropy = -12.12301613
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12953E-01 rms(broyden)= 0.12908E-01
rms(prec ) = 0.14791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7376
2.6928 0.9922 1.8210 1.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27140783
-V(xc)+E(xc) XCENC = 1.33879432
PAW double counting = 5.58008507 -5.57442600
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18267072
---------------------------------------------------
free energy TOTEN = -12.10962514 eV
energy without entropy = -12.10962514
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59514E-02 rms(broyden)= 0.59272E-02
rms(prec ) = 0.62508E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7391
2.6532 2.4844 1.4953 1.1989 0.8637
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29997637
-V(xc)+E(xc) XCENC = 1.39626343
PAW double counting = 5.47560787 -5.46980757
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19533002
---------------------------------------------------
free energy TOTEN = -12.09324266 eV
energy without entropy = -12.09324266
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14254E-02 rms(broyden)= 0.14006E-02
rms(prec ) = 0.16118E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7182
2.9609 2.3858 1.5612 1.5612 1.0185 0.8218
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30316886
-V(xc)+E(xc) XCENC = 1.40266626
PAW double counting = 5.35694071 -5.35127062
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19765827
---------------------------------------------------
free energy TOTEN = -12.09249079 eV
energy without entropy = -12.09249079
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55191E-03 rms(broyden)= 0.54053E-03
rms(prec ) = 0.63364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
3.1142 2.5300 1.7458 1.4136 1.1112 0.8259 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544408
-V(xc)+E(xc) XCENC = 1.40685583
PAW double counting = 5.34109307 -5.33544721
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19924644
---------------------------------------------------
free energy TOTEN = -12.09218883 eV
energy without entropy = -12.09218883
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43983E-03 rms(broyden)= 0.43657E-03
rms(prec ) = 0.46044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6878
3.1552 2.5807 2.1845 1.4587 1.4587 0.9966 0.9966 0.6715
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30598229
-V(xc)+E(xc) XCENC = 1.40765370
PAW double counting = 5.33503104 -5.32939684
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19788400
---------------------------------------------------
free energy TOTEN = -12.09057839 eV
energy without entropy = -12.09057839
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13276E-03 rms(broyden)= 0.12989E-03
rms(prec ) = 0.14992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6970
3.4236 2.7190 2.3503 1.6836 1.4266 1.1624 0.9676 0.8893 0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30590306
-V(xc)+E(xc) XCENC = 1.40762541
PAW double counting = 5.34165163 -5.33602017
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19957767
---------------------------------------------------
free energy TOTEN = -12.09222386 eV
energy without entropy = -12.09222386
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63652E-04 rms(broyden)= 0.62503E-04
rms(prec ) = 0.65115E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6565
3.3057 2.7108 2.5670 1.7185 1.4104 1.4104 0.9888 0.9293 0.8765 0.6478
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30580639
-V(xc)+E(xc) XCENC = 1.40766935
PAW double counting = 5.34305730 -5.33742598
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19809745
---------------------------------------------------
free energy TOTEN = -12.09060317 eV
energy without entropy = -12.09060317
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27883E-04 rms(broyden)= 0.27327E-04
rms(prec ) = 0.30067E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
3.5883 2.8343 2.4082 1.9639 1.5685 1.4194 1.1272 0.9485 0.9485 0.7426
0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30579010
-V(xc)+E(xc) XCENC = 1.40761084
PAW double counting = 5.34450879 -5.33887671
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19691995
---------------------------------------------------
free energy TOTEN = -12.08946714 eV
energy without entropy = -12.08946714
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15499E-04 rms(broyden)= 0.15330E-04
rms(prec ) = 0.15899E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6634
3.8640 2.8955 2.6172 2.1209 1.5255 1.4729 1.1329 1.1329 0.9864 0.9296
0.6830 0.6005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578384
-V(xc)+E(xc) XCENC = 1.40761699
PAW double counting = 5.34443651 -5.33880499
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19693011
---------------------------------------------------
free energy TOTEN = -12.08946543 eV
energy without entropy = -12.08946543
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11785E-04 rms(broyden)= 0.11743E-04
rms(prec ) = 0.12204E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6139
3.5753 2.9154 2.6742 2.2934 1.7337 1.3522 1.3522 1.0935 1.0237 0.9556
0.8217 0.6521 0.5381
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578010
-V(xc)+E(xc) XCENC = 1.40761607
PAW double counting = 5.34485938 -5.33922785
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19759400
---------------------------------------------------
free energy TOTEN = -12.09012651 eV
energy without entropy = -12.09012651
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49029E-05 rms(broyden)= 0.48853E-05
rms(prec ) = 0.52639E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5885
3.6611 2.9352 2.6367 2.3754 1.8802 1.4686 1.4686 1.1187 1.0819 0.9606
0.9015 0.6829 0.6160 0.4515
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578022
-V(xc)+E(xc) XCENC = 1.40760782
PAW double counting = 5.34473337 -5.33910191
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19893074
---------------------------------------------------
free energy TOTEN = -12.09147168 eV
energy without entropy = -12.09147168
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58715E-05 rms(broyden)= 0.58676E-05
rms(prec ) = 0.61637E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
3.9378 3.0309 2.7679 2.3341 2.1081 1.6366 1.4176 1.2422 1.0330 0.8822
0.8562 0.8406 0.6842 0.5981 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577970
-V(xc)+E(xc) XCENC = 1.40760869
PAW double counting = 5.34475804 -5.33912666
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19495240
---------------------------------------------------
free energy TOTEN = -12.08749203 eV
energy without entropy = -12.08749203
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20085E-05 rms(broyden)= 0.20043E-05
rms(prec ) = 0.20693E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
3.9312 3.0401 2.7602 2.3330 2.1493 1.6374 1.4104 1.2537 1.0377 0.9122
0.8407 0.8407 0.7121 0.6163 0.4151 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577934
-V(xc)+E(xc) XCENC = 1.40760985
PAW double counting = 5.34478391 -5.33915259
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19907374
---------------------------------------------------
free energy TOTEN = -12.09161190 eV
energy without entropy = -12.09161190
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54486E-05 rms(broyden)= 0.54477E-05
rms(prec ) = 0.56025E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4821
4.0505 3.1050 2.7652 2.3376 2.3376 1.6716 1.3472 1.3472 1.0274 0.9381
0.9381 0.8972 0.7010 0.6218 0.5176 0.4149 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577911
-V(xc)+E(xc) XCENC = 1.40760959
PAW double counting = 5.34478001 -5.33914868
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19913929
---------------------------------------------------
free energy TOTEN = -12.09167747 eV
energy without entropy = -12.09167747
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22395E-05 rms(broyden)= 0.22377E-05
rms(prec ) = 0.22541E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4515
4.0846 3.1436 2.7794 2.3189 2.3189 1.7003 1.3738 1.3738 1.0027 1.0027
0.9611 0.9611 0.7399 0.6253 0.6140 0.6140 0.3602 0.1532
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577864
-V(xc)+E(xc) XCENC = 1.40760961
PAW double counting = 5.34477780 -5.33914648
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19595617
---------------------------------------------------
free energy TOTEN = -12.08849388 eV
energy without entropy = -12.08849388
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50467E-05 rms(broyden)= 0.50460E-05
rms(prec ) = 0.51580E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
4.0422 3.1568 2.7794 2.3691 2.3691 1.6805 1.3824 1.3824 1.0199 1.0199
0.9564 0.9564 0.7503 0.6400 0.5077 0.4635 0.4635 0.2954 0.1435
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577856
-V(xc)+E(xc) XCENC = 1.40760942
PAW double counting = 5.34477064 -5.33913932
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19627259
---------------------------------------------------
free energy TOTEN = -12.08881041 eV
energy without entropy = -12.08881041
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26707E-05 rms(broyden)= 0.26696E-05
rms(prec ) = 0.26963E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
4.1594 3.1684 2.7911 2.4512 2.2572 1.6910 1.3849 1.3849 1.0450 0.9908
0.9391 0.9391 0.7305 0.6297 0.6071 0.6071 0.4139 0.3515 0.1352 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577853
-V(xc)+E(xc) XCENC = 1.40760937
PAW double counting = 5.34476689 -5.33913559
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19825046
---------------------------------------------------
free energy TOTEN = -12.09078832 eV
energy without entropy = -12.09078832
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48812E-05 rms(broyden)= 0.48806E-05
rms(prec ) = 0.49612E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2982
4.0899 3.1608 2.7880 2.4892 2.2184 1.6766 1.3672 1.3672 0.9986 0.9986
0.9211 0.9211 0.7459 0.7459 0.7481 0.6283 0.4152 0.3280 0.3280 0.1286
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577855
-V(xc)+E(xc) XCENC = 1.40760951
PAW double counting = 5.34476494 -5.33913364
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19729065
---------------------------------------------------
free energy TOTEN = -12.08982838 eV
energy without entropy = -12.08982838
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30338E-05 rms(broyden)= 0.30329E-05
rms(prec ) = 0.30698E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
4.0725 3.1663 2.7862 2.5024 2.2109 1.6760 1.3682 1.3682 0.9980 0.9980
0.9285 0.9285 0.7133 0.7133 0.7584 0.6286 0.1287 0.4029 0.3523 0.3523
0.1260 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577859
-V(xc)+E(xc) XCENC = 1.40760944
PAW double counting = 5.34475993 -5.33912862
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19629691
---------------------------------------------------
free energy TOTEN = -12.08883475 eV
energy without entropy = -12.08883475
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48324E-05 rms(broyden)= 0.48318E-05
rms(prec ) = 0.48997E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
4.0959 3.1725 2.7861 2.4980 2.2309 1.6778 1.3632 1.3632 0.9953 0.9953
0.9158 0.9158 0.7536 0.6963 0.6963 0.6267 0.0807 0.3837 0.3528 0.3528
0.1419 0.1534 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577858
-V(xc)+E(xc) XCENC = 1.40760942
PAW double counting = 5.34476030 -5.33912900
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19807145
---------------------------------------------------
free energy TOTEN = -12.09060930 eV
energy without entropy = -12.09060930
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31021E-05 rms(broyden)= 0.31013E-05
rms(prec ) = 0.31199E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1567
4.1230 3.1731 2.7889 2.5071 2.2373 1.6846 1.3683 1.3683 1.0071 1.0071
0.9131 0.9131 0.7421 0.6291 0.6464 0.6464 0.4280 0.3707 0.3707 0.0700
0.2114 0.2114 0.1303 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577856
-V(xc)+E(xc) XCENC = 1.40760946
PAW double counting = 5.34476138 -5.33913008
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19768451
---------------------------------------------------
free energy TOTEN = -12.09022232 eV
energy without entropy = -12.09022232
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49079E-05 rms(broyden)= 0.49073E-05
rms(prec ) = 0.49718E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
4.1162 3.1703 2.7815 2.5055 2.2394 1.6826 1.3707 1.3707 1.0141 1.0141
0.9212 0.9212 0.7507 0.6310 0.6053 0.6053 0.4174 0.2869 0.2869 0.3782
0.3782 0.0673 0.1308 0.1308 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577853
-V(xc)+E(xc) XCENC = 1.40760951
PAW double counting = 5.34476112 -5.33912982
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19677702
---------------------------------------------------
free energy TOTEN = -12.08931473 eV
energy without entropy = -12.08931473
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32938E-05 rms(broyden)= 0.32929E-05
rms(prec ) = 0.33224E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0865
4.1181 3.1718 2.7809 2.5125 2.2511 1.6868 1.3787 1.3787 1.0295 1.0295
0.9091 0.9091 0.7599 0.6340 0.5554 0.5554 0.4343 0.3796 0.3796 0.3726
0.3726 0.0669 0.1246 0.1246 0.1304 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577852
-V(xc)+E(xc) XCENC = 1.40760950
PAW double counting = 5.34476048 -5.33912918
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19717748
---------------------------------------------------
free energy TOTEN = -12.08971520 eV
energy without entropy = -12.08971520
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49137E-05 rms(broyden)= 0.49132E-05
rms(prec ) = 0.49680E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
4.1248 3.1758 2.7909 2.4966 2.2411 1.6891 1.3838 1.3838 1.0333 1.0333
0.9234 0.9234 0.7545 0.6311 0.6264 0.6264 0.5404 0.5404 0.4144 0.0668
0.2939 0.2939 0.1809 0.1809 0.1921 0.1249 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577849
-V(xc)+E(xc) XCENC = 1.40760949
PAW double counting = 5.34475922 -5.33912791
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19668080
---------------------------------------------------
free energy TOTEN = -12.08921848 eV
energy without entropy = -12.08921848
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33909E-05 rms(broyden)= 0.33901E-05
rms(prec ) = 0.34032E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0676
4.1798 3.1554 2.7825 2.4072 2.4072 1.7286 1.4058 1.4058 1.0627 1.0627
0.9236 0.9236 0.6685 0.6685 0.7141 0.7141 0.7161 0.6216 0.0667 0.4433
0.4433 0.1928 0.1928 0.1252 0.1252 0.2705 0.2705 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577853
-V(xc)+E(xc) XCENC = 1.40760953
PAW double counting = 5.34475728 -5.33912599
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19740064
---------------------------------------------------
free energy TOTEN = -12.08993835 eV
energy without entropy = -12.08993835
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48898E-05 rms(broyden)= 0.48892E-05
rms(prec ) = 0.49363E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
4.1948 3.1567 2.7962 2.4135 2.4135 1.7247 1.3821 1.3821 1.0757 1.0757
0.9434 0.9434 0.8970 0.8970 0.6678 0.6678 0.7064 0.6167 0.4374 0.3874
0.3874 0.0667 0.2010 0.2010 0.2372 0.2372 0.2314 0.1234 0.1234
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577850
-V(xc)+E(xc) XCENC = 1.40760964
PAW double counting = 5.34475586 -5.33912456
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19765177
---------------------------------------------------
free energy TOTEN = -12.09018932 eV
energy without entropy = -12.09018932
----------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35370E-05 rms(broyden)= 0.35363E-05
rms(prec ) = 0.35489E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0683
4.1315 3.0763 2.6854 2.4485 2.4485 1.7826 1.7826 1.6946 1.3008 1.2766
0.9759 0.9759 0.7133 0.7133 0.8295 0.7120 0.7120 0.6065 0.5350 0.5350
0.0667 0.3791 0.2024 0.2024 0.2906 0.2906 0.2182 0.2182 0.1227 0.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577854
-V(xc)+E(xc) XCENC = 1.40760966
PAW double counting = 5.34475335 -5.33912205
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19752097
---------------------------------------------------
free energy TOTEN = -12.09005855 eV
energy without entropy = -12.09005855
----------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47689E-05 rms(broyden)= 0.47684E-05
rms(prec ) = 0.48059E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
4.3659 3.1343 2.8038 2.4918 2.1473 1.9545 1.9545 1.6884 1.3812 1.2385
0.7456 0.7456 0.9814 0.9814 0.8484 0.8484 0.6789 0.6029 0.4915 0.4915
0.0667 0.3969 0.3423 0.3423 0.2012 0.2012 0.2614 0.2044 0.2044 0.1226
0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577855
-V(xc)+E(xc) XCENC = 1.40760963
PAW double counting = 5.34474950 -5.33911821
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19687373
---------------------------------------------------
free energy TOTEN = -12.08941136 eV
energy without entropy = -12.08941136
----------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38229E-05 rms(broyden)= 0.38222E-05
rms(prec ) = 0.38685E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
4.3885 3.1331 2.8017 2.4964 2.1252 1.9748 1.9748 1.7014 1.3748 1.2455
0.7412 0.7412 0.9853 0.9853 0.8668 0.8668 0.6892 0.6138 0.4666 0.4666
0.4150 0.0667 0.3388 0.3388 0.2009 0.2009 0.2213 0.1226 0.1226 0.1540
0.2038 0.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577857
-V(xc)+E(xc) XCENC = 1.40760973
PAW double counting = 5.34474742 -5.33911611
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19890173
---------------------------------------------------
free energy TOTEN = -12.09143927 eV
energy without entropy = -12.09143927
----------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47217E-05 rms(broyden)= 0.47211E-05
rms(prec ) = 0.47513E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0212
4.4128 3.1248 2.7862 2.5928 2.0311 2.0311 2.0262 1.6929 1.3652 1.2451
0.7509 0.7509 0.9921 0.9921 0.8563 0.8563 0.6824 0.6087 0.4336 0.4336
0.0667 0.4124 0.3506 0.3506 0.2018 0.2018 0.2904 0.2904 0.1201 0.1251
0.1528 0.2356 0.2356
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577859
-V(xc)+E(xc) XCENC = 1.40760974
PAW double counting = 5.34474645 -5.33911516
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19722093
---------------------------------------------------
free energy TOTEN = -12.08975849 eV
energy without entropy = -12.08975849
----------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38410E-05 rms(broyden)= 0.38404E-05
rms(prec ) = 0.38573E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
4.4018 3.1441 2.7576 2.5391 2.0352 2.0352 2.0383 1.6853 1.3384 1.2612
0.9995 0.9995 0.7461 0.7461 0.8616 0.8616 0.6815 0.6114 0.4774 0.4774
0.3971 0.3971 0.4659 0.0667 0.3508 0.3508 0.2011 0.2011 0.1190 0.1271
0.1358 0.2225 0.2225 0.2557
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577858
-V(xc)+E(xc) XCENC = 1.40760973
PAW double counting = 5.34474424 -5.33911294
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19627239
---------------------------------------------------
free energy TOTEN = -12.08880995 eV
energy without entropy = -12.08880995
----------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47116E-05 rms(broyden)= 0.47112E-05
rms(prec ) = 0.47380E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
4.3754 3.1336 2.7535 2.5370 2.1279 2.1279 1.9036 1.6819 1.3441 1.2442
0.7445 0.7445 0.9939 0.9939 0.8518 0.8518 0.6830 0.5405 0.5405 0.6111
0.4201 0.4201 0.4423 0.0667 0.3734 0.3734 0.2011 0.2011 0.2221 0.2221
0.1185 0.1295 0.1295 0.2238 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577857
-V(xc)+E(xc) XCENC = 1.40760971
PAW double counting = 5.34474475 -5.33911346
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19763026
---------------------------------------------------
free energy TOTEN = -12.09016783 eV
energy without entropy = -12.09016783
----------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39190E-05 rms(broyden)= 0.39184E-05
rms(prec ) = 0.39398E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9799
4.3937 3.1445 2.7577 2.5553 2.1802 2.1802 1.8421 1.6599 1.3252 1.2342
1.0092 1.0092 0.7142 0.7142 0.8385 0.8385 0.6886 0.6886 0.6966 0.6239
0.4657 0.4657 0.4848 0.0667 0.2012 0.2012 0.2905 0.2905 0.3001 0.3001
0.2926 0.1184 0.1291 0.1291 0.2234 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577858
-V(xc)+E(xc) XCENC = 1.40760970
PAW double counting = 5.34474328 -5.33911199
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19822231
---------------------------------------------------
free energy TOTEN = -12.09075990 eV
energy without entropy = -12.09075990
----------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46659E-05 rms(broyden)= 0.46654E-05
rms(prec ) = 0.46889E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9790
4.4993 3.1559 2.7619 2.5937 2.0761 2.0761 2.0345 1.6735 1.3184 1.2694
1.0220 1.0220 0.8709 0.8709 0.8219 0.8219 0.7474 0.7474 0.6875 0.6191
0.4770 0.4770 0.4650 0.0667 0.3414 0.3414 0.3491 0.3491 0.2012 0.2012
0.1182 0.1281 0.1281 0.2270 0.2270 0.2336 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577858
-V(xc)+E(xc) XCENC = 1.40760969
PAW double counting = 5.34474249 -5.33911120
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19593700
---------------------------------------------------
free energy TOTEN = -12.08847460 eV
energy without entropy = -12.08847460
----------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39658E-05 rms(broyden)= 0.39652E-05
rms(prec ) = 0.39803E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
4.4274 3.1582 2.7934 2.5859 2.1977 2.1977 2.0117 1.6418 1.3478 1.2282
0.9069 0.9069 1.0269 1.0269 0.7555 0.7555 0.8463 0.8463 0.6877 0.6203
0.4682 0.4682 0.4972 0.0667 0.3416 0.3416 0.3647 0.3647 0.2012 0.2012
0.1182 0.1280 0.1280 0.2992 0.2330 0.2330 0.2064 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577859
-V(xc)+E(xc) XCENC = 1.40760978
PAW double counting = 5.34474273 -5.33911144
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19604818
---------------------------------------------------
free energy TOTEN = -12.08858569 eV
energy without entropy = -12.08858569
----------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46591E-05 rms(broyden)= 0.46586E-05
rms(prec ) = 0.46827E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
4.5041 3.1414 2.8509 2.5766 2.2114 2.2114 1.8799 1.6985 1.3699 1.2194
0.9498 0.9498 1.0155 1.0155 0.7626 0.7626 0.8496 0.8496 0.6764 0.6039
0.4870 0.4870 0.4537 0.4537 0.0667 0.3987 0.3244 0.3244 0.2012 0.2012
0.2891 0.2891 0.2646 0.1181 0.1277 0.1277 0.1719 0.2295 0.2295
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577861
-V(xc)+E(xc) XCENC = 1.40760973
PAW double counting = 5.34474114 -5.33910986
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19817277
---------------------------------------------------
free energy TOTEN = -12.09071036 eV
energy without entropy = -12.09071036
----------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40133E-05 rms(broyden)= 0.40128E-05
rms(prec ) = 0.40264E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9513
4.4399 3.1642 2.8243 2.5866 2.5127 2.5127 1.7638 1.5300 1.3851 1.1394
0.9162 0.9162 1.0107 1.0107 0.7683 0.7683 0.8212 0.8212 0.7046 0.6059
0.6059 0.6214 0.4566 0.4566 0.4558 0.0667 0.2012 0.2012 0.3115 0.3115
0.3247 0.3247 0.2291 0.2291 0.1181 0.1277 0.1277 0.1754 0.2520 0.2520
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577861
-V(xc)+E(xc) XCENC = 1.40760976
PAW double counting = 5.34474037 -5.33910907
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19878357
---------------------------------------------------
free energy TOTEN = -12.09132113 eV
energy without entropy = -12.09132113
----------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46029E-05 rms(broyden)= 0.46025E-05
rms(prec ) = 0.46229E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9325
4.4313 3.1855 2.8434 2.5666 2.4685 2.4685 1.7435 1.5342 1.3677 1.1358
0.7771 0.7771 0.8617 0.8617 1.0130 1.0130 0.7045 0.7045 0.8271 0.7829
0.7071 0.6213 0.4592 0.4592 0.4625 0.0667 0.3404 0.3404 0.2966 0.2966
0.2012 0.2012 0.2941 0.2316 0.2316 0.2219 0.2219 0.1384 0.1272 0.1272
0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577862
-V(xc)+E(xc) XCENC = 1.40760971
PAW double counting = 5.34473867 -5.33910738
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19597195
---------------------------------------------------
free energy TOTEN = -12.08850957 eV
energy without entropy = -12.08850957
----------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40746E-05 rms(broyden)= 0.40740E-05
rms(prec ) = 0.40970E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9197
4.4221 3.1750 2.8049 2.5386 2.4715 2.4715 1.7379 1.5488 1.3555 1.1371
1.0135 1.0135 0.7993 0.7993 0.7877 0.7877 0.8367 0.8367 0.7879 0.7879
0.7070 0.6228 0.4531 0.4531 0.0667 0.4342 0.2908 0.2908 0.3386 0.3386
0.2012 0.2012 0.3146 0.3146 0.1181 0.1276 0.1276 0.1614 0.2456 0.2456
0.2299 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577859
-V(xc)+E(xc) XCENC = 1.40760970
PAW double counting = 5.34473885 -5.33910756
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19667052
---------------------------------------------------
free energy TOTEN = -12.08920811 eV
energy without entropy = -12.08920811
----------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46349E-05 rms(broyden)= 0.46345E-05
rms(prec ) = 0.46596E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
4.4247 3.1652 2.8417 2.5381 2.4308 2.4308 1.7082 1.5916 1.3454 1.1458
1.0345 1.0345 0.8741 0.8741 0.8716 0.8716 0.7407 0.7407 0.7747 0.7747
0.7011 0.6238 0.4530 0.4530 0.4602 0.4129 0.4129 0.0667 0.2012 0.2012
0.3175 0.3175 0.3206 0.3206 0.2301 0.2301 0.1181 0.1275 0.1275 0.1478
0.2658 0.2247 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577860
-V(xc)+E(xc) XCENC = 1.40760972
PAW double counting = 5.34473978 -5.33910849
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19762970
---------------------------------------------------
free energy TOTEN = -12.09016730 eV
energy without entropy = -12.09016730
----------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41346E-05 rms(broyden)= 0.41342E-05
rms(prec ) = 0.41785E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8944
4.4270 3.1651 2.8340 2.5342 2.4542 2.4542 1.7072 1.5758 1.3480 1.1395
1.0227 1.0227 0.8832 0.8832 0.8663 0.8663 0.8213 0.8213 0.7117 0.7117
0.6984 0.6214 0.4387 0.4387 0.4606 0.4606 0.4551 0.0667 0.2012 0.2012
0.3079 0.3079 0.3210 0.3210 0.2304 0.2304 0.2743 0.2224 0.2224 0.1025
0.1465 0.1275 0.1275 0.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577861
-V(xc)+E(xc) XCENC = 1.40760973
PAW double counting = 5.34473909 -5.33910780
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19863693
---------------------------------------------------
free energy TOTEN = -12.09117453 eV
energy without entropy = -12.09117453
----------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46034E-05 rms(broyden)= 0.46029E-05
rms(prec ) = 0.46346E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8615
4.2059 3.1353 2.8707 2.2737 2.2737 2.2702 1.9940 1.5051 0.9494 0.9494
1.0753 0.7004 0.7004 0.8423 0.8423 0.7104 0.7104 0.4759 0.4759 0.5567
0.4562 0.4562 0.0698 0.3203 0.3203 0.3404 0.3404 0.0499 0.1247 0.1247
0.2026 0.2026 0.2559 0.2559 0.2635 0.2635 0.1938 0.1938 0.2550 0.2550
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577861
-V(xc)+E(xc) XCENC = 1.40760972
PAW double counting = 5.34473926 -5.33910796
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19548946
---------------------------------------------------
free energy TOTEN = -12.08802705 eV
energy without entropy = -12.08802705
----------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40714E-05 rms(broyden)= 0.40709E-05
rms(prec ) = 0.40925E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
4.1658 3.1403 2.8906 2.2629 2.2629 2.2570 1.9286 1.5025 0.9671 0.9671
1.0311 0.6843 0.6843 0.8149 0.8149 0.8033 0.8033 0.4933 0.4933 0.5569
0.4868 0.4868 0.0690 0.3121 0.3121 0.3573 0.3573 0.2027 0.2027 0.0438
0.1198 0.1198 0.3181 0.3181 0.1321 0.2638 0.2638 0.2529 0.2529 0.1940
0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577861
-V(xc)+E(xc) XCENC = 1.40760971
PAW double counting = 5.34473870 -5.33910741
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19829320
---------------------------------------------------
free energy TOTEN = -12.09083081 eV
energy without entropy = -12.09083081
----------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.45549E-05 rms(broyden)= 0.45545E-05
rms(prec ) = 0.45752E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8368
4.1889 3.1247 2.8948 2.2313 2.2313 2.2573 1.9704 1.5010 0.9717 0.9717
1.0421 0.8316 0.8316 0.6773 0.6773 0.7916 0.7916 0.5284 0.5284 0.5539
0.4957 0.4957 0.0672 0.3383 0.3383 0.3489 0.3489 0.2040 0.2040 0.0420
0.1153 0.1153 0.3341 0.3341 0.1702 0.1702 0.2651 0.2651 0.1932 0.1932
0.2554 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577862
-V(xc)+E(xc) XCENC = 1.40760971
PAW double counting = 5.34473786 -5.33910657
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19808786
---------------------------------------------------
free energy TOTEN = -12.09062547 eV
energy without entropy = -12.09062547
----------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41642E-05 rms(broyden)= 0.41638E-05
rms(prec ) = 0.41878E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
4.1090 3.0472 2.9071 2.4266 2.4266 2.2421 1.7603 1.4923 1.0396 1.0396
1.0185 0.8712 0.8712 0.7248 0.7248 0.8408 0.8408 0.5730 0.5730 0.4877
0.4877 0.5644 0.4387 0.4387 0.0693 0.3424 0.3424 0.3167 0.3167 0.2075
0.2075 0.1369 0.1369 0.0554 0.0794 0.2817 0.2817 0.3023 0.2059 0.2059
0.2156 0.2179 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577861
-V(xc)+E(xc) XCENC = 1.40760976
PAW double counting = 5.34473758 -5.33910628
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19653311
---------------------------------------------------
free energy TOTEN = -12.08907066 eV
energy without entropy = -12.08907066
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.199 -0.006 0.000
dielectric tensor component 1 : 9.977 -0.002 0.000
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
-0.00534 -0.05630 -0.00081 ( -0.00005 0.00119 -0.00009)
-0.05630 0.00281 0.04679 ( 0.00119 0.00007 -0.00062)
-0.00081 0.04677 0.00215 ( -0.00009 -0.00062 0.00018)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00017 -0.00178 -0.00003
-0.00178 0.00009 0.00148
-0.00003 0.00148 0.00007
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.38234 0.03805 -2.11049 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 -4.37973 0.04527 2.11116 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -4.41733 -0.04171 -2.16297 ( 0.82149 6.00000)
5.09654 9.69285 5.01949 -4.40173 -0.04576 2.12981 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -4.38242 0.05612 -2.09631 ( 0.82163 6.00000)
5.09654 5.36919 5.01949 -4.39663 0.05159 2.12948 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.41688 -0.05918 -2.14881 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 -4.42068 -0.05349 2.14872 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -1.96122 0.00387 -0.20277 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 -1.96138 0.00594 0.20291 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.96145 -0.00579 -0.20267 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -1.96020 0.00196 0.20275 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 8.07922 -0.03994 0.69105 ( -0.29199 12.00000)
3.58337 0.00000 0.00000 8.05066 -0.03088 -0.65762 ( -0.29199 12.00000)
0.00000 5.02068 3.52909 7.98100 0.03448 0.64010 ( -0.29220 12.00000)
3.58337 5.02068 0.00000 8.00917 0.04261 -0.67402 ( -0.29219 12.00000)
0.35256 2.57034 0.08055 2.69304 -0.00735 -0.20593 ( 1.67384 10.00000)
3.23081 7.53102 3.60964 2.69325 0.00006 0.20525 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 2.69324 0.00004 -0.20540 ( 1.67363 10.00000)
3.93593 2.51034 3.44855 2.69299 0.00436 0.20580 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14943 0.00025 0.00004
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 2
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.79484263
---------------------------------------------------
free energy TOTEN = -11.79484263 eV
energy without entropy = -11.79484263
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60300E+00 rms(broyden)= 0.60245E+00
rms(prec ) = 0.79482E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.15498209
---------------------------------------------------
free energy TOTEN = -13.15498209 eV
energy without entropy = -13.15498209
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30163E+00 rms(broyden)= 0.30155E+00
rms(prec ) = 0.37807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7586
1.7586
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35145421
-V(xc)+E(xc) XCENC = 0.24888560
PAW double counting = 1.40066749 -1.40127534
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.15316310
---------------------------------------------------
free energy TOTEN = -12.25633956 eV
energy without entropy = -12.25633956
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10510E+00 rms(broyden)= 0.10500E+00
rms(prec ) = 0.12357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
1.5244 2.2651
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06588208
-V(xc)+E(xc) XCENC = 0.90046856
PAW double counting = 4.65822612 -4.65607397
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.75604199
---------------------------------------------------
free energy TOTEN = -11.91930335 eV
energy without entropy = -11.91930335
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28062E-01 rms(broyden)= 0.27988E-01
rms(prec ) = 0.32993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
1.1145 1.7353 2.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22448200
-V(xc)+E(xc) XCENC = 1.24202513
PAW double counting = 5.77124575 -5.76604314
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84240531
---------------------------------------------------
free energy TOTEN = -11.81965956 eV
energy without entropy = -11.81965956
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14133E-01 rms(broyden)= 0.14072E-01
rms(prec ) = 0.15949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7530
2.6869 1.0989 1.3476 1.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27144217
-V(xc)+E(xc) XCENC = 1.32476202
PAW double counting = 5.63999566 -5.63449852
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85563766
---------------------------------------------------
free energy TOTEN = -11.79682067 eV
energy without entropy = -11.79682067
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61065E-02 rms(broyden)= 0.60771E-02
rms(prec ) = 0.64065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7444
2.5800 2.5800 1.5186 1.1349 0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30087420
-V(xc)+E(xc) XCENC = 1.38670547
PAW double counting = 5.48197339 -5.47628484
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87073119
---------------------------------------------------
free energy TOTEN = -11.77921136 eV
energy without entropy = -11.77921136
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14031E-02 rms(broyden)= 0.13681E-02
rms(prec ) = 0.15939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7258
3.0122 2.3502 1.6461 1.4695 1.0565 0.8202
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30534128
-V(xc)+E(xc) XCENC = 1.39290109
PAW double counting = 5.34732043 -5.34176330
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87091358
---------------------------------------------------
free energy TOTEN = -11.77779665 eV
energy without entropy = -11.77779665
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56248E-03 rms(broyden)= 0.54786E-03
rms(prec ) = 0.60787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7426
3.2772 2.6498 1.8139 1.3265 1.3265 0.9223 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30770633
-V(xc)+E(xc) XCENC = 1.39777838
PAW double counting = 5.33845291 -5.33289820
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87199704
---------------------------------------------------
free energy TOTEN = -11.77637029 eV
energy without entropy = -11.77637029
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.77216E-03 rms(broyden)= 0.76962E-03
rms(prec ) = 0.82027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
3.1359 2.6644 2.2084 1.4873 1.4873 1.0416 0.9740 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30821800
-V(xc)+E(xc) XCENC = 1.39820857
PAW double counting = 5.32373784 -5.31820616
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87181027
---------------------------------------------------
free energy TOTEN = -11.77628802 eV
energy without entropy = -11.77628802
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21322E-03 rms(broyden)= 0.21074E-03
rms(prec ) = 0.22864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6810
3.4822 2.7283 2.3412 1.5849 1.4752 1.0610 0.9898 0.7333 0.7333
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30788323
-V(xc)+E(xc) XCENC = 1.39799297
PAW double counting = 5.33596250 -5.33042188
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87199820
---------------------------------------------------
free energy TOTEN = -11.77634783 eV
energy without entropy = -11.77634783
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21194E-03 rms(broyden)= 0.21145E-03
rms(prec ) = 0.22076E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
3.7627 2.8361 2.4580 1.6665 1.6665 1.1537 1.1537 0.9224 0.9224 0.6489
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30787447
-V(xc)+E(xc) XCENC = 1.39813764
PAW double counting = 5.33729615 -5.33175538
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87211652
---------------------------------------------------
free energy TOTEN = -11.77631258 eV
energy without entropy = -11.77631258
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38105E-04 rms(broyden)= 0.37484E-04
rms(prec ) = 0.44100E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6837
3.3231 2.8276 2.7214 1.7736 1.7736 1.4309 1.1991 1.0118 1.0118 0.8121
0.6353
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30779960
-V(xc)+E(xc) XCENC = 1.39806117
PAW double counting = 5.34153965 -5.33599774
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87213609
---------------------------------------------------
free energy TOTEN = -11.77633261 eV
energy without entropy = -11.77633261
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34114E-04 rms(broyden)= 0.33976E-04
rms(prec ) = 0.35457E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
3.3568 2.8334 2.7151 1.7898 1.7898 1.4205 1.2077 1.0114 1.0114 0.8120
0.6360 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774815
-V(xc)+E(xc) XCENC = 1.39802043
PAW double counting = 5.34251278 -5.33697022
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87215732
---------------------------------------------------
free energy TOTEN = -11.77634249 eV
energy without entropy = -11.77634249
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24575E-04 rms(broyden)= 0.24535E-04
rms(prec ) = 0.26139E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
3.6741 2.9627 2.6016 1.9788 1.6613 1.4576 1.1755 1.0517 1.0517 0.7760
0.6029 0.6029 0.3427
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774892
-V(xc)+E(xc) XCENC = 1.39802390
PAW double counting = 5.34263807 -5.33709559
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87215975
---------------------------------------------------
free energy TOTEN = -11.77634228 eV
energy without entropy = -11.77634228
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16161E-04 rms(broyden)= 0.16150E-04
rms(prec ) = 0.16845E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5967
4.0000 3.0161 2.6619 2.0974 1.7570 1.7570 1.2740 1.2740 1.0057 0.9296
0.8610 0.8610 0.6369 0.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774349
-V(xc)+E(xc) XCENC = 1.39802858
PAW double counting = 5.34286180 -5.33731956
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216786
---------------------------------------------------
free energy TOTEN = -11.77634052 eV
energy without entropy = -11.77634052
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50566E-05 rms(broyden)= 0.50486E-05
rms(prec ) = 0.63564E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5622
3.8920 2.9467 2.6583 2.4703 2.0196 1.5528 1.3427 1.3041 0.9855 0.9282
0.8307 0.8307 0.8054 0.6412 0.2251
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30773775
-V(xc)+E(xc) XCENC = 1.39803299
PAW double counting = 5.34305037 -5.33750841
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217825
---------------------------------------------------
free energy TOTEN = -11.77634105 eV
energy without entropy = -11.77634105
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.98629E-05 rms(broyden)= 0.98615E-05
rms(prec ) = 0.10082E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
3.9420 3.0083 2.7149 2.3836 2.0239 1.6640 1.3385 1.3385 1.0203 0.9675
0.9675 0.8343 0.8343 0.7088 0.5851 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774368
-V(xc)+E(xc) XCENC = 1.39803500
PAW double counting = 5.34296894 -5.33742704
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217200
---------------------------------------------------
free energy TOTEN = -11.77633877 eV
energy without entropy = -11.77633877
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29452E-05 rms(broyden)= 0.29423E-05
rms(prec ) = 0.34915E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
3.8570 2.9858 2.8747 2.4364 2.1551 1.6795 1.3782 1.3782 1.0851 0.9185
0.9185 0.9523 0.9523 0.8070 0.6350 0.3740 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774304
-V(xc)+E(xc) XCENC = 1.39803444
PAW double counting = 5.34297071 -5.33742881
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217337
---------------------------------------------------
free energy TOTEN = -11.77634008 eV
energy without entropy = -11.77634008
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10044E-04 rms(broyden)= 0.10043E-04
rms(prec ) = 0.10245E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4623
3.9407 3.0235 2.8153 2.3118 2.3118 1.7041 1.4160 1.4160 1.0954 0.9439
0.9439 0.9411 0.9411 0.7699 0.6169 0.6169 0.2926 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774476
-V(xc)+E(xc) XCENC = 1.39803493
PAW double counting = 5.34295461 -5.33741271
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217062
---------------------------------------------------
free energy TOTEN = -11.77633856 eV
energy without entropy = -11.77633856
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28832E-05 rms(broyden)= 0.28811E-05
rms(prec ) = 0.31389E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
3.9318 2.9737 2.9737 2.5326 2.2803 1.7050 1.4163 1.4163 1.1172 0.9848
0.9848 0.9366 0.9366 0.7538 0.6671 0.6671 0.4858 0.2250 0.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774498
-V(xc)+E(xc) XCENC = 1.39803518
PAW double counting = 5.34296397 -5.33742208
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217172
---------------------------------------------------
free energy TOTEN = -11.77633964 eV
energy without entropy = -11.77633964
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.99050E-05 rms(broyden)= 0.99044E-05
rms(prec ) = 0.10094E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3884
3.9315 2.9658 2.9658 2.4110 2.4110 1.7255 1.4329 1.4329 1.1157 1.0290
1.0290 0.9197 0.9197 0.7403 0.7206 0.7206 0.5925 0.3240 0.1593 0.2223
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774544
-V(xc)+E(xc) XCENC = 1.39803537
PAW double counting = 5.34295795 -5.33741606
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217009
---------------------------------------------------
free energy TOTEN = -11.77633827 eV
energy without entropy = -11.77633827
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29559E-05 rms(broyden)= 0.29539E-05
rms(prec ) = 0.31239E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3452
3.9409 2.9226 2.9226 2.5563 2.2893 1.7092 1.4151 1.4151 1.0254 1.0254
1.1203 0.9382 0.9382 0.7658 0.7658 0.6924 0.5676 0.5676 0.1358 0.3146
0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774561
-V(xc)+E(xc) XCENC = 1.39803543
PAW double counting = 5.34296265 -5.33742075
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217133
---------------------------------------------------
free energy TOTEN = -11.77633961 eV
energy without entropy = -11.77633961
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.97483E-05 rms(broyden)= 0.97477E-05
rms(prec ) = 0.99212E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
3.9736 2.9092 2.9092 2.4807 2.3813 1.7197 1.4247 1.4247 1.0717 1.0717
1.1238 0.9337 0.9337 0.8054 0.8054 0.6982 0.6294 0.6294 0.3657 0.1212
0.2123 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774553
-V(xc)+E(xc) XCENC = 1.39803538
PAW double counting = 5.34296486 -5.33742297
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216993
---------------------------------------------------
free energy TOTEN = -11.77633819 eV
energy without entropy = -11.77633819
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28710E-05 rms(broyden)= 0.28690E-05
rms(prec ) = 0.30177E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
3.9649 2.9090 2.9090 2.5471 2.3313 1.7224 1.4272 1.4272 1.0596 1.0596
1.1321 0.9377 0.9377 0.7671 0.7671 0.6915 0.6779 0.6779 0.3878 0.1178
0.2145 0.2330 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774573
-V(xc)+E(xc) XCENC = 1.39803556
PAW double counting = 5.34297303 -5.33743112
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217131
---------------------------------------------------
free energy TOTEN = -11.77633957 eV
energy without entropy = -11.77633957
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.94918E-05 rms(broyden)= 0.94912E-05
rms(prec ) = 0.96495E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
3.9650 2.9058 2.9058 2.5345 2.3501 1.7218 1.4286 1.4286 1.0504 1.0504
1.1354 0.9376 0.9376 0.7701 0.7701 0.6938 0.6475 0.6475 0.3549 0.3549
0.3564 0.1136 0.1747 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774570
-V(xc)+E(xc) XCENC = 1.39803551
PAW double counting = 5.34297294 -5.33743104
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216987
---------------------------------------------------
free energy TOTEN = -11.77633815 eV
energy without entropy = -11.77633815
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28952E-05 rms(broyden)= 0.28933E-05
rms(prec ) = 0.30152E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
3.9844 2.9180 2.9180 2.6139 2.3086 1.7191 1.4219 1.4219 1.0321 1.0321
1.1479 0.9369 0.9369 0.6658 0.6658 0.7798 0.7798 0.6874 0.6239 0.6239
0.3740 0.1126 0.1651 0.2219 0.2683
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774591
-V(xc)+E(xc) XCENC = 1.39803563
PAW double counting = 5.34297850 -5.33743659
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217122
---------------------------------------------------
free energy TOTEN = -11.77633959 eV
energy without entropy = -11.77633959
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.92894E-05 rms(broyden)= 0.92888E-05
rms(prec ) = 0.94332E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2138
3.9714 2.8981 2.8981 2.5753 2.3329 1.7224 1.4291 1.4291 0.9831 0.9831
1.1174 1.1174 1.1486 0.9392 0.9392 0.7801 0.7801 0.6782 0.6727 0.6727
0.4096 0.1115 0.1544 0.3437 0.2214 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774590
-V(xc)+E(xc) XCENC = 1.39803570
PAW double counting = 5.34298181 -5.33743991
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216980
---------------------------------------------------
free energy TOTEN = -11.77633810 eV
energy without entropy = -11.77633810
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29356E-05 rms(broyden)= 0.29338E-05
rms(prec ) = 0.30363E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1954
3.9590 2.9231 2.9231 2.5990 2.2901 1.7073 1.1675 1.1675 1.4233 1.4233
1.1557 1.1557 1.1594 0.9401 0.9401 0.7800 0.7800 0.6795 0.6677 0.6677
0.3637 0.3613 0.3613 0.1112 0.1466 0.2002 0.2224
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774599
-V(xc)+E(xc) XCENC = 1.39803570
PAW double counting = 5.34298800 -5.33744609
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217117
---------------------------------------------------
free energy TOTEN = -11.77633955 eV
energy without entropy = -11.77633955
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.90021E-05 rms(broyden)= 0.90016E-05
rms(prec ) = 0.91292E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1836
3.9690 2.9158 2.9158 2.5396 2.3415 1.4218 1.4218 1.7104 1.4204 1.4204
1.1342 1.1342 1.1592 0.9349 0.9349 0.7904 0.7904 0.6839 0.6482 0.6482
0.3946 0.3946 0.1111 0.1472 0.3674 0.3546 0.2121 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774606
-V(xc)+E(xc) XCENC = 1.39803575
PAW double counting = 5.34299201 -5.33745010
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216963
---------------------------------------------------
free energy TOTEN = -11.77633803 eV
energy without entropy = -11.77633803
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29112E-05 rms(broyden)= 0.29094E-05
rms(prec ) = 0.29925E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1881
4.0002 2.9502 2.9502 2.6226 2.2381 1.7651 1.7651 1.6812 1.3990 1.3990
1.1993 1.0389 1.0389 0.9307 0.9307 0.7659 0.7659 0.7538 0.7538 0.6649
0.5708 0.5708 0.1110 0.1434 0.3766 0.3733 0.1874 0.2220 0.2862
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774619
-V(xc)+E(xc) XCENC = 1.39803584
PAW double counting = 5.34299993 -5.33745802
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217105
---------------------------------------------------
free energy TOTEN = -11.77633949 eV
energy without entropy = -11.77633949
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.86506E-05 rms(broyden)= 0.86500E-05
rms(prec ) = 0.87625E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
4.0213 3.0106 3.0106 2.6144 2.2398 2.0163 2.0163 1.6576 1.3650 1.3650
1.2772 0.9765 0.9765 0.9214 0.9214 0.8954 0.8954 0.7232 0.7232 0.6622
0.6348 0.6348 0.3872 0.3872 0.3557 0.1110 0.1425 0.1816 0.2219 0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774625
-V(xc)+E(xc) XCENC = 1.39803590
PAW double counting = 5.34300582 -5.33746390
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216955
---------------------------------------------------
free energy TOTEN = -11.77633799 eV
energy without entropy = -11.77633799
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29468E-05 rms(broyden)= 0.29452E-05
rms(prec ) = 0.30074E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
3.9906 3.0092 3.0092 2.5731 2.1651 2.1651 2.2507 1.5805 1.5805 1.0662
1.0662 1.2799 1.2799 0.9297 0.9297 0.7723 0.7723 0.8224 0.8224 0.7049
0.7049 0.6640 0.4547 0.4547 0.3649 0.3649 0.1110 0.1419 0.1771 0.2216
0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774636
-V(xc)+E(xc) XCENC = 1.39803597
PAW double counting = 5.34301323 -5.33747131
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217098
---------------------------------------------------
free energy TOTEN = -11.77633946 eV
energy without entropy = -11.77633946
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.82199E-05 rms(broyden)= 0.82193E-05
rms(prec ) = 0.83148E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
4.0384 3.0586 3.0586 2.6261 2.1028 2.1028 2.2541 1.2473 1.2473 1.5479
1.5479 1.2784 1.2784 0.8386 0.8386 0.9307 0.9307 0.8194 0.8194 0.6916
0.6916 0.6570 0.5222 0.5222 0.1110 0.3942 0.1416 0.1740 0.2210 0.2312
0.3580 0.3286
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774640
-V(xc)+E(xc) XCENC = 1.39803598
PAW double counting = 5.34302066 -5.33747873
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216943
---------------------------------------------------
free energy TOTEN = -11.77633792 eV
energy without entropy = -11.77633792
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30162E-05 rms(broyden)= 0.30146E-05
rms(prec ) = 0.30600E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
4.0037 3.0404 3.0404 2.6016 2.3125 2.0997 2.0997 1.3823 1.3823 1.6343
1.4124 1.2906 1.2906 0.9278 0.9278 0.9310 0.9310 0.8135 0.8135 0.6593
0.6465 0.6465 0.5534 0.5534 0.3960 0.3960 0.1110 0.1415 0.1723 0.2179
0.2240 0.3470 0.2926
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774643
-V(xc)+E(xc) XCENC = 1.39803600
PAW double counting = 5.34302830 -5.33748639
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217093
---------------------------------------------------
free energy TOTEN = -11.77633944 eV
energy without entropy = -11.77633944
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.78356E-05 rms(broyden)= 0.78350E-05
rms(prec ) = 0.79178E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
4.0006 3.0842 3.0842 2.6151 2.2889 2.1274 2.1274 1.6512 1.3144 1.3144
1.3875 1.2755 1.2755 1.0998 1.0998 0.9250 0.9250 0.8088 0.8088 0.6600
0.6306 0.6306 0.5810 0.5810 0.4547 0.4547 0.3778 0.3778 0.1110 0.1414
0.1709 0.2091 0.2224 0.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774642
-V(xc)+E(xc) XCENC = 1.39803599
PAW double counting = 5.34303333 -5.33749142
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216940
---------------------------------------------------
free energy TOTEN = -11.77633791 eV
energy without entropy = -11.77633791
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30918E-05 rms(broyden)= 0.30903E-05
rms(prec ) = 0.31232E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1358
4.0431 3.0986 3.0986 2.6010 2.3021 2.1055 2.1055 1.6438 1.2262 1.2262
1.3022 1.3022 1.4087 1.2684 1.2684 0.9194 0.9194 0.8245 0.8245 0.6583
0.6006 0.6006 0.6202 0.6202 0.4920 0.4920 0.3566 0.3566 0.3533 0.1110
0.1414 0.1701 0.2039 0.2221 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774648
-V(xc)+E(xc) XCENC = 1.39803603
PAW double counting = 5.34303886 -5.33749693
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217088
---------------------------------------------------
free energy TOTEN = -11.77633940 eV
energy without entropy = -11.77633940
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75258E-05 rms(broyden)= 0.75253E-05
rms(prec ) = 0.75966E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
4.0672 3.1225 3.1225 2.5731 2.3172 2.1923 2.1923 1.6580 1.3636 1.3636
1.2037 1.2037 1.4030 1.2531 1.2531 0.9090 0.9090 0.8186 0.8186 0.6158
0.6158 0.6600 0.6327 0.6327 0.5034 0.5034 0.1110 0.3562 0.3562 0.3511
0.3511 0.1414 0.1686 0.1933 0.2218 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774654
-V(xc)+E(xc) XCENC = 1.39803607
PAW double counting = 5.34304484 -5.33750292
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216938
---------------------------------------------------
free energy TOTEN = -11.77633793 eV
energy without entropy = -11.77633793
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32109E-05 rms(broyden)= 0.32096E-05
rms(prec ) = 0.32352E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
4.0524 3.1005 3.1005 2.2784 2.2784 2.5563 2.3259 1.6574 1.2098 1.2098
1.3229 1.3229 1.3951 1.2584 1.2584 0.9102 0.9102 0.8162 0.8162 0.6041
0.6041 0.6601 0.6458 0.6458 0.4407 0.4407 0.4317 0.4317 0.1110 0.1414
0.3658 0.3658 0.1674 0.1859 0.2212 0.2300 0.2861
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774655
-V(xc)+E(xc) XCENC = 1.39803610
PAW double counting = 5.34304938 -5.33750744
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217089
---------------------------------------------------
free energy TOTEN = -11.77633940 eV
energy without entropy = -11.77633940
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.72814E-05 rms(broyden)= 0.72808E-05
rms(prec ) = 0.73445E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
4.0762 3.1448 3.1448 2.2362 2.2362 2.5644 2.3482 1.6494 1.4380 1.4380
1.1366 1.1366 1.4114 1.2780 1.2780 0.7592 0.7592 0.9140 0.9140 0.8264
0.8264 0.6612 0.6612 0.6582 0.5200 0.5200 0.5031 0.5031 0.1110 0.3898
0.3898 0.1414 0.1667 0.1836 0.2211 0.2297 0.3513 0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774659
-V(xc)+E(xc) XCENC = 1.39803612
PAW double counting = 5.34305376 -5.33751182
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216939
---------------------------------------------------
free energy TOTEN = -11.77633792 eV
energy without entropy = -11.77633792
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33455E-05 rms(broyden)= 0.33443E-05
rms(prec ) = 0.33640E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1083
4.1042 3.2025 3.2025 2.5069 2.5069 2.6079 2.3206 1.6377 1.4493 1.4493
1.4291 1.2745 1.2745 1.0447 1.0447 0.8938 0.8938 0.9121 0.9121 0.8300
0.8300 0.6873 0.6873 0.6541 0.5447 0.5447 0.5216 0.5216 0.1110 0.1414
0.3523 0.3523 0.3629 0.3629 0.1642 0.1774 0.2154 0.2228 0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774660
-V(xc)+E(xc) XCENC = 1.39803614
PAW double counting = 5.34305721 -5.33751527
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217081
---------------------------------------------------
free energy TOTEN = -11.77633934 eV
energy without entropy = -11.77633934
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.70343E-05 rms(broyden)= 0.70337E-05
rms(prec ) = 0.70894E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0984
4.1328 3.2142 3.2142 2.4650 2.4650 2.5985 2.3158 1.5793 1.5793 1.6229
1.4761 1.0976 1.0976 1.2618 1.2618 0.9099 0.9099 0.9072 0.9072 0.8405
0.8405 0.6546 0.6391 0.6391 0.5631 0.5631 0.5395 0.5395 0.1110 0.3897
0.3897 0.1414 0.1629 0.1756 0.2115 0.2224 0.2626 0.3533 0.3533 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774668
-V(xc)+E(xc) XCENC = 1.39803615
PAW double counting = 5.34306030 -5.33751836
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216929
---------------------------------------------------
free energy TOTEN = -11.77633788 eV
energy without entropy = -11.77633788
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34489E-05 rms(broyden)= 0.34477E-05
rms(prec ) = 0.34621E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0958
4.2335 3.2700 3.2700 2.4713 2.4713 2.6319 2.2736 1.5980 1.5980 1.5567
1.5567 1.1334 1.1334 1.2418 1.2418 0.9395 0.9395 0.9005 0.9005 0.8474
0.8474 0.6033 0.6033 0.6800 0.6800 0.6516 0.5111 0.5111 0.4702 0.4702
0.3887 0.3887 0.1110 0.3496 0.1414 0.1604 0.1730 0.2025 0.2219 0.2447
0.3070
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774667
-V(xc)+E(xc) XCENC = 1.39803618
PAW double counting = 5.34306554 -5.33752360
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217074
---------------------------------------------------
free energy TOTEN = -11.77633929 eV
energy without entropy = -11.77633929
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.67645E-05 rms(broyden)= 0.67639E-05
rms(prec ) = 0.68139E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0915
4.2101 3.3094 3.3094 2.5676 2.5676 2.6136 2.2993 1.5315 1.5315 1.5841
1.5205 1.2039 1.2039 1.2501 1.2501 0.9879 0.9879 0.9046 0.9046 0.8382
0.8382 0.6585 0.6585 0.6758 0.6758 0.6530 0.5394 0.5394 0.5169 0.5169
0.3888 0.3888 0.1110 0.3496 0.3496 0.1414 0.2827 0.1591 0.1720 0.1971
0.2216 0.2335
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774678
-V(xc)+E(xc) XCENC = 1.39803622
PAW double counting = 5.34306935 -5.33752740
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216923
---------------------------------------------------
free energy TOTEN = -11.77633784 eV
energy without entropy = -11.77633784
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34962E-05 rms(broyden)= 0.34951E-05
rms(prec ) = 0.35059E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
4.2252 3.3317 3.3317 2.5328 2.5328 2.6167 2.2894 1.5787 1.5787 1.2621
1.2621 1.5960 1.5068 1.2292 1.2292 0.9885 0.9885 0.9024 0.9024 0.8336
0.8336 0.7105 0.7105 0.6530 0.6529 0.6529 0.5485 0.5485 0.5419 0.5419
0.3854 0.3854 0.1110 0.3363 0.3363 0.3175 0.2848 0.2276 0.2209 0.1414
0.1915 0.1709 0.1576
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774672
-V(xc)+E(xc) XCENC = 1.39803619
PAW double counting = 5.34307349 -5.33753155
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217072
---------------------------------------------------
free energy TOTEN = -11.77633931 eV
energy without entropy = -11.77633931
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65539E-05 rms(broyden)= 0.65533E-05
rms(prec ) = 0.65966E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
4.1717 3.2483 3.2483 2.8076 2.8076 2.5908 2.2852 1.5968 1.5968 1.6446
1.4289 1.2630 1.2630 1.2148 1.2148 1.1080 1.1080 0.7632 0.7632 0.9027
0.9027 0.8053 0.8053 0.8022 0.8022 0.6169 0.6169 0.6500 0.4855 0.4855
0.4793 0.4793 0.3953 0.3953 0.1110 0.3430 0.3430 0.2715 0.1414 0.2258
0.2206 0.1576 0.1911 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774680
-V(xc)+E(xc) XCENC = 1.39803621
PAW double counting = 5.34307689 -5.33753494
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216919
---------------------------------------------------
free energy TOTEN = -11.77633783 eV
energy without entropy = -11.77633783
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34940E-05 rms(broyden)= 0.34930E-05
rms(prec ) = 0.35017E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
4.7120 3.5647 2.9016 2.3954 2.3954 2.0603 2.0603 2.1877 2.1877 1.7180
1.3628 1.3628 1.1459 1.1459 0.8355 0.8355 0.9520 0.9520 0.7287 0.7287
0.7514 0.6012 0.6012 0.4904 0.4904 0.0532 0.0532 0.1446 0.1446 0.4802
0.4802 0.2778 0.2778 0.5187 0.2780 0.2780 0.3730 0.3730 0.3531 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774675
-V(xc)+E(xc) XCENC = 1.39803624
PAW double counting = 5.34308039 -5.33753843
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217072
---------------------------------------------------
free energy TOTEN = -11.77633928 eV
energy without entropy = -11.77633928
----------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62999E-05 rms(broyden)= 0.62993E-05
rms(prec ) = 0.63359E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
4.9119 3.6038 2.8962 2.1484 2.1484 2.3168 2.3168 2.1920 2.1920 1.7116
1.4262 1.4262 1.1147 1.1147 0.8418 0.8418 0.9479 0.9479 0.6890 0.6890
0.5624 0.5624 0.7551 0.5674 0.5674 0.0498 0.0498 0.1472 0.1472 0.3334
0.3334 0.4778 0.4778 0.5185 0.3888 0.3888 0.3335 0.3335 0.3808 0.3808
0.3332
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774677
-V(xc)+E(xc) XCENC = 1.39803630
PAW double counting = 5.34308738 -5.33754542
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216932
---------------------------------------------------
free energy TOTEN = -11.77633783 eV
energy without entropy = -11.77633783
----------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35708E-05 rms(broyden)= 0.35699E-05
rms(prec ) = 0.35766E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0999
5.3539 3.5830 2.8878 2.3025 2.3025 2.4807 2.4807 2.1804 2.1804 1.7177
1.2654 1.2654 0.9039 0.9039 1.0687 1.0687 0.7905 0.7905 0.9399 0.9399
0.7059 0.7059 0.7689 0.5513 0.5513 0.0766 0.0766 0.1826 0.1826 0.0717
0.4727 0.4727 0.4751 0.4751 0.5274 0.3359 0.3359 0.3295 0.3759 0.3759
0.3705 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774681
-V(xc)+E(xc) XCENC = 1.39803630
PAW double counting = 5.34309060 -5.33754866
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217066
---------------------------------------------------
free energy TOTEN = -11.77633923 eV
energy without entropy = -11.77633923
----------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60514E-05 rms(broyden)= 0.60509E-05
rms(prec ) = 0.60816E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
5.5532 3.6798 2.5909 2.5909 2.8697 2.4913 2.4913 2.1763 2.1763 1.7091
1.3767 1.3767 1.0146 1.0146 0.9494 0.9494 1.0536 0.8460 0.8460 0.6963
0.6963 0.7931 0.7931 0.5800 0.5800 0.5203 0.5203 0.0764 0.0764 0.1830
0.1830 0.0739 0.4983 0.4983 0.3076 0.3076 0.5026 0.4032 0.4032 0.4190
0.3430 0.3430 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774679
-V(xc)+E(xc) XCENC = 1.39803633
PAW double counting = 5.34309552 -5.33755357
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216935
---------------------------------------------------
free energy TOTEN = -11.77633786 eV
energy without entropy = -11.77633786
----------------------------------------- Iteration 2( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36700E-05 rms(broyden)= 0.36690E-05
rms(prec ) = 0.36742E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
5.5004 3.6778 2.6195 2.6195 2.8353 2.3824 2.3824 2.2185 2.2185 1.5017
1.5017 1.7163 1.0701 1.0701 1.0417 1.0417 1.0152 0.6974 0.6974 0.7697
0.7697 0.8209 0.8209 0.6079 0.6079 0.0557 0.0557 0.1584 0.1584 0.5185
0.5185 0.1708 0.2858 0.2858 0.4927 0.4927 0.5351 0.4120 0.4120 0.3504
0.3504 0.3898 0.3898 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774684
-V(xc)+E(xc) XCENC = 1.39803632
PAW double counting = 5.34309766 -5.33755572
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217067
---------------------------------------------------
free energy TOTEN = -11.77633925 eV
energy without entropy = -11.77633925
----------------------------------------- Iteration 2( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58250E-05 rms(broyden)= 0.58245E-05
rms(prec ) = 0.58507E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
6.3413 3.1232 2.5073 2.5073 2.5919 2.5919 1.9333 1.5035 1.5035 1.4878
1.1323 1.1323 1.1094 1.1094 0.9508 0.9508 0.7051 0.7051 0.7303 0.6149
0.6149 0.0668 0.0668 0.1679 0.1679 0.4981 0.4981 0.5436 0.5436 0.1021
0.4142 0.4142 0.4591 0.3020 0.3020 0.3798 0.3798 0.3337 0.3337 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774686
-V(xc)+E(xc) XCENC = 1.39803632
PAW double counting = 5.34310065 -5.33755870
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216925
---------------------------------------------------
free energy TOTEN = -11.77633784 eV
energy without entropy = -11.77633784
----------------------------------------- Iteration 2( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37274E-05 rms(broyden)= 0.37265E-05
rms(prec ) = 0.37315E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
6.7735 3.0042 2.5469 2.5469 2.5661 2.5661 1.5890 1.5890 1.9448 1.1697
1.1697 1.4083 0.9582 0.9582 1.1130 1.1130 0.6963 0.6963 0.6202 0.6202
0.7423 0.0746 0.0746 0.1709 0.1709 0.5780 0.5780 0.0811 0.5126 0.5126
0.5557 0.5557 0.4942 0.3063 0.3063 0.4122 0.4122 0.3330 0.3330 0.3477
0.3477
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774685
-V(xc)+E(xc) XCENC = 1.39803631
PAW double counting = 5.34310321 -5.33756125
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217066
---------------------------------------------------
free energy TOTEN = -11.77633925 eV
energy without entropy = -11.77633925
----------------------------------------- Iteration 2( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56096E-05 rms(broyden)= 0.56090E-05
rms(prec ) = 0.56321E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0570
6.7942 3.0026 2.5039 2.5039 2.5740 2.5740 1.9771 1.5790 1.5790 1.3880
1.1745 1.1745 1.1529 1.1529 1.0158 1.0158 0.7022 0.7022 0.7262 0.7262
0.7104 0.7104 0.5615 0.5615 0.5292 0.5292 0.0767 0.0767 0.1773 0.1773
0.0611 0.5061 0.5061 0.2981 0.2981 0.4321 0.4321 0.3359 0.3359 0.3565
0.3565 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774687
-V(xc)+E(xc) XCENC = 1.39803634
PAW double counting = 5.34310601 -5.33756405
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216924
---------------------------------------------------
free energy TOTEN = -11.77633782 eV
energy without entropy = -11.77633782
----------------------------------------- Iteration 2( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37835E-05 rms(broyden)= 0.37827E-05
rms(prec ) = 0.37873E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
6.8516 3.0031 2.4893 2.4893 2.5982 2.5982 1.9786 1.5696 1.5696 1.4149
1.4149 1.3660 1.1006 1.1006 1.0377 1.0377 0.7073 0.7073 0.7146 0.7146
0.7745 0.7745 0.5316 0.5316 0.5631 0.5631 0.0783 0.0783 0.1795 0.1795
0.0568 0.4926 0.4926 0.4257 0.4257 0.3054 0.3054 0.3889 0.3889 0.3367
0.3367 0.3414 0.3414
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774690
-V(xc)+E(xc) XCENC = 1.39803636
PAW double counting = 5.34310763 -5.33756565
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217063
---------------------------------------------------
free energy TOTEN = -11.77633920 eV
energy without entropy = -11.77633920
----------------------------------------- Iteration 2( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54666E-05 rms(broyden)= 0.54661E-05
rms(prec ) = 0.54878E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
7.0853 3.0542 2.3033 2.3033 2.5513 2.5513 2.0191 1.7169 1.7169 1.2782
1.2782 1.4069 1.0973 1.0973 1.0706 1.0706 0.9100 0.9100 0.7028 0.7028
0.6736 0.6736 0.0782 0.0782 0.1811 0.1811 0.0519 0.5497 0.5497 0.5779
0.5779 0.5931 0.4698 0.4698 0.2858 0.2858 0.4791 0.4185 0.4185 0.3391
0.3391 0.3585 0.3585 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774691
-V(xc)+E(xc) XCENC = 1.39803637
PAW double counting = 5.34310881 -5.33756684
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216921
---------------------------------------------------
free energy TOTEN = -11.77633779 eV
energy without entropy = -11.77633779
----------------------------------------- Iteration 2( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38371E-05 rms(broyden)= 0.38363E-05
rms(prec ) = 0.38406E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8523
2.4120 2.4120 2.3693 1.9400 1.9400 1.9507 1.7865 1.3931 1.3931 1.0517
1.0517 1.1074 1.1074 0.9567 0.7656 0.7656 0.6446 0.6446 0.6059 0.6059
0.6933 0.3203 0.3203 0.0717 0.0717 0.0424 0.5231 0.5231 0.5048 0.5048
0.4477 0.4477 0.2339 0.3114 0.3114 0.3231 0.3231 0.4084 0.4084 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774693
-V(xc)+E(xc) XCENC = 1.39803639
PAW double counting = 5.34311116 -5.33756921
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217063
---------------------------------------------------
free energy TOTEN = -11.77633922 eV
energy without entropy = -11.77633922
----------------------------------------- Iteration 2( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50159E-05 rms(broyden)= 0.50153E-05
rms(prec ) = 0.50305E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8416
2.4517 2.4517 2.3692 1.9278 1.9278 1.9511 1.7730 1.4047 1.4047 1.0613
1.0613 1.0652 1.0652 0.9481 0.7764 0.7764 0.6886 0.6886 0.6104 0.6104
0.7182 0.3408 0.3408 0.0588 0.0588 0.0292 0.5213 0.5213 0.5021 0.5021
0.2265 0.2265 0.4455 0.4455 0.3623 0.3623 0.4110 0.4110 0.3061 0.3061
0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774703
-V(xc)+E(xc) XCENC = 1.39803647
PAW double counting = 5.34312442 -5.33758245
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216917
---------------------------------------------------
free energy TOTEN = -11.77633777 eV
energy without entropy = -11.77633777
----------------------------------------- Iteration 2( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40859E-05 rms(broyden)= 0.40852E-05
rms(prec ) = 0.40904E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
2.4984 2.4984 2.3618 1.9461 1.9461 1.9703 1.7734 1.3588 1.3588 1.1103
1.1103 1.0607 1.0607 0.7739 0.7739 0.9326 0.7728 0.7728 0.7787 0.6055
0.6055 0.2876 0.2876 0.0478 0.0478 0.0253 0.4417 0.4417 0.5389 0.5389
0.3730 0.3730 0.4575 0.4575 0.4209 0.4209 0.4144 0.4144 0.3243 0.3243
0.3510 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774703
-V(xc)+E(xc) XCENC = 1.39803647
PAW double counting = 5.34312684 -5.33758487
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87217060
---------------------------------------------------
free energy TOTEN = -11.77633919 eV
energy without entropy = -11.77633919
----------------------------------------- Iteration 2( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48662E-05 rms(broyden)= 0.48656E-05
rms(prec ) = 0.48790E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
2.5891 2.5891 2.3619 1.9609 1.9609 1.9921 1.8946 1.4555 1.4555 1.1673
1.1673 1.0718 1.0718 0.8187 0.8187 0.9119 0.7888 0.7888 0.7878 0.6022
0.6022 0.5948 0.5948 0.3216 0.3216 0.1045 0.1045 0.0475 0.0475 0.5412
0.5412 0.4461 0.4461 0.4637 0.4637 0.3471 0.3471 0.4228 0.4228 0.3565
0.3565 0.3524 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774703
-V(xc)+E(xc) XCENC = 1.39803646
PAW double counting = 5.34312800 -5.33758603
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.87216922
---------------------------------------------------
free energy TOTEN = -11.77633782 eV
energy without entropy = -11.77633782
change of polarisation eV/A/(eV/A) component 2 : -0.006 24.586 0.011
dielectric tensor component 2 : -0.002 9.759 0.004
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
0.01018 -0.00067 0.02225 ( -0.00760 0.00002 -0.00043)
-0.00068 -0.02741 0.00331 ( 0.00002 -0.00615 -0.00005)
0.02224 0.00333 0.00299 ( -0.00043 -0.00005 -0.00695)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
0.00032 -0.00002 0.00070
-0.00002 -0.00086 0.00010
0.00070 0.00010 0.00009
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.06944 -2.13243 0.01080 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 0.07047 -2.12245 -0.00699 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -0.06386 -2.16537 -0.00289 ( 0.82149 6.00000)
5.09654 9.69285 5.01949 -0.07007 -2.15457 0.00043 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 0.08310 -2.12022 -0.00291 ( 0.82163 6.00000)
5.09654 5.36919 5.01949 0.07787 -2.13195 0.00124 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.07852 -2.15380 0.01148 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 -0.07662 -2.16401 -0.00809 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 -0.00435 -6.46072 -0.00673 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 -0.00688 -6.45960 -0.01260 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -0.00066 -6.45982 0.01189 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 0.00756 -6.46055 -0.01352 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.06839 8.06617 0.81798 ( -0.29199 12.00000)
3.58337 0.00000 0.00000 -0.05838 8.06543 -0.81990 ( -0.29199 12.00000)
0.00000 5.02068 3.52909 0.05930 8.05130 -0.84213 ( -0.29220 12.00000)
3.58337 5.02068 0.00000 0.06926 8.05166 0.84002 ( -0.29219 12.00000)
0.35256 2.57034 0.08055 -0.01849 2.69791 0.01007 ( 1.67384 10.00000)
3.23081 7.53102 3.60964 0.00166 2.70034 0.00372 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 0.00262 2.70073 -0.00442 ( 1.67363 10.00000)
3.93593 2.51034 3.44855 0.00511 2.70037 0.01221 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00016 0.04842 -0.00036
--------------------------------------------------------------------------------------------------------
Linear response to external field, progress :
Direction: 3
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.44477775
---------------------------------------------------
free energy TOTEN = -11.44477775 eV
energy without entropy = -11.44477775
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60412E+00 rms(broyden)= 0.60381E+00
rms(prec ) = 0.81343E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.99575384
---------------------------------------------------
free energy TOTEN = -12.99575384 eV
energy without entropy = -12.99575384
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29967E+00 rms(broyden)= 0.29964E+00
rms(prec ) = 0.37897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6815
1.6815
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36385702
-V(xc)+E(xc) XCENC = 0.24831339
PAW double counting = 1.43559383 -1.43670645
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90725715
---------------------------------------------------
free energy TOTEN = -12.02391340 eV
energy without entropy = -12.02391340
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11104E+00 rms(broyden)= 0.11099E+00
rms(prec ) = 0.13079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7367
1.3739 2.0996
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03787686
-V(xc)+E(xc) XCENC = 0.84986099
PAW double counting = 4.75540589 -4.75377726
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50893300
---------------------------------------------------
free energy TOTEN = -11.69532024 eV
energy without entropy = -11.69532024
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39077E-01 rms(broyden)= 0.39050E-01
rms(prec ) = 0.46062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6380
1.2414 1.5844 2.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21388925
-V(xc)+E(xc) XCENC = 1.16949480
PAW double counting = 5.98887669 -5.98443665
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55932748
---------------------------------------------------
free energy TOTEN = -11.59928189 eV
energy without entropy = -11.59928189
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16575E-01 rms(broyden)= 0.16543E-01
rms(prec ) = 0.18470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7472
1.2069 1.2069 2.4677 2.1075
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28295441
-V(xc)+E(xc) XCENC = 1.30221744
PAW double counting = 5.88866605 -5.88340511
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58545976
---------------------------------------------------
free energy TOTEN = -11.56093579 eV
energy without entropy = -11.56093579
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62738E-02 rms(broyden)= 0.62527E-02
rms(prec ) = 0.68946E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7469
2.5766 2.5766 1.5225 1.0295 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30769972
-V(xc)+E(xc) XCENC = 1.36106429
PAW double counting = 5.57831796 -5.57284790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60397563
---------------------------------------------------
free energy TOTEN = -11.54514100 eV
energy without entropy = -11.54514100
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14254E-02 rms(broyden)= 0.14045E-02
rms(prec ) = 0.16932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6812
3.0318 2.2630 1.6657 1.1702 1.1702 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31700778
-V(xc)+E(xc) XCENC = 1.37323551
PAW double counting = 5.43394460 -5.42856143
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60285875
---------------------------------------------------
free energy TOTEN = -11.54124785 eV
energy without entropy = -11.54124785
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59845E-03 rms(broyden)= 0.58938E-03
rms(prec ) = 0.65254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6632
3.1445 2.3845 1.8493 1.2662 1.2662 0.9476 0.7844
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013165
-V(xc)+E(xc) XCENC = 1.37872961
PAW double counting = 5.41675002 -5.41136916
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60367555
---------------------------------------------------
free energy TOTEN = -11.53969673 eV
energy without entropy = -11.53969673
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55038E-03 rms(broyden)= 0.54799E-03
rms(prec ) = 0.58343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7339
3.0902 2.5542 2.5542 1.4589 1.4589 1.0453 1.0453 0.6644
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31998744
-V(xc)+E(xc) XCENC = 1.37883375
PAW double counting = 5.41353243 -5.40815950
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60389947
---------------------------------------------------
free energy TOTEN = -11.53968023 eV
energy without entropy = -11.53968023
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20193E-03 rms(broyden)= 0.20053E-03
rms(prec ) = 0.21646E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6833
3.3456 2.7259 2.3900 1.6530 1.4013 1.0415 1.0415 0.8914 0.6590
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31975982
-V(xc)+E(xc) XCENC = 1.37873107
PAW double counting = 5.42883819 -5.42346421
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60408651
---------------------------------------------------
free energy TOTEN = -11.53974128 eV
energy without entropy = -11.53974128
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50252E-04 rms(broyden)= 0.49140E-04
rms(prec ) = 0.52270E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
3.2280 2.7080 2.5073 1.7297 1.3391 1.3391 1.0259 1.0259 0.8612 0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31961815
-V(xc)+E(xc) XCENC = 1.37868472
PAW double counting = 5.42614685 -5.42077637
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421646
---------------------------------------------------
free energy TOTEN = -11.53977941 eV
energy without entropy = -11.53977941
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47974E-04 rms(broyden)= 0.47750E-04
rms(prec ) = 0.50528E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
3.4039 2.7970 2.4794 1.9129 1.5097 1.3767 1.0220 1.0220 0.9995 0.6833
0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31957809
-V(xc)+E(xc) XCENC = 1.37862408
PAW double counting = 5.42750358 -5.42213239
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421197
---------------------------------------------------
free energy TOTEN = -11.53979479 eV
energy without entropy = -11.53979479
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13114E-04 rms(broyden)= 0.12957E-04
rms(prec ) = 0.13928E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6292
3.7958 2.8576 2.4199 2.2061 1.5355 1.3563 1.1155 1.1155 0.9700 0.9700
0.6715 0.5368
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958120
-V(xc)+E(xc) XCENC = 1.37863363
PAW double counting = 5.42734843 -5.42197761
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421706
---------------------------------------------------
free energy TOTEN = -11.53979379 eV
energy without entropy = -11.53979379
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22460E-04 rms(broyden)= 0.22440E-04
rms(prec ) = 0.23714E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6169
3.4305 2.9810 2.6640 2.3266 1.8252 1.4346 1.3038 1.0508 0.9980 0.9980
0.8625 0.6641 0.4809
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31957952
-V(xc)+E(xc) XCENC = 1.37864128
PAW double counting = 5.42746724 -5.42209679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60422081
---------------------------------------------------
free energy TOTEN = -11.53978860 eV
energy without entropy = -11.53978860
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46066E-05 rms(broyden)= 0.45844E-05
rms(prec ) = 0.49752E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5836
3.3371 3.0070 2.7239 2.3819 1.9863 1.5564 1.3353 1.1035 1.0162 1.0162
0.9502 0.6765 0.6186 0.4614
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958193
-V(xc)+E(xc) XCENC = 1.37863026
PAW double counting = 5.42724915 -5.42187890
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421787
---------------------------------------------------
free energy TOTEN = -11.53979929 eV
energy without entropy = -11.53979929
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10379E-04 rms(broyden)= 0.10377E-04
rms(prec ) = 0.10906E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5665
3.7307 2.9925 2.6747 2.2738 2.2738 1.6760 1.3658 1.1659 1.0106 0.9717
0.9717 0.8043 0.6690 0.5386 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958066
-V(xc)+E(xc) XCENC = 1.37863020
PAW double counting = 5.42721592 -5.42184572
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421245
---------------------------------------------------
free energy TOTEN = -11.53979272 eV
energy without entropy = -11.53979272
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19644E-05 rms(broyden)= 0.19554E-05
rms(prec ) = 0.19938E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5597
4.0998 3.0347 2.7249 2.3902 2.3902 1.6992 1.3741 1.2441 1.0070 1.0070
1.0058 0.8979 0.6938 0.6436 0.4684 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958073
-V(xc)+E(xc) XCENC = 1.37863228
PAW double counting = 5.42721400 -5.42184385
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421540
---------------------------------------------------
free energy TOTEN = -11.53979370 eV
energy without entropy = -11.53979370
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.76071E-05 rms(broyden)= 0.76056E-05
rms(prec ) = 0.79220E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
4.0067 3.0457 2.6050 2.4431 2.4431 1.6983 1.3404 1.3404 1.0244 1.0244
0.9997 0.8742 0.6586 0.6505 0.6505 0.4552 0.2174
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958106
-V(xc)+E(xc) XCENC = 1.37863305
PAW double counting = 5.42719031 -5.42182018
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421360
---------------------------------------------------
free energy TOTEN = -11.53979148 eV
energy without entropy = -11.53979148
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21008E-05 rms(broyden)= 0.20955E-05
rms(prec ) = 0.21189E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
3.9703 3.0271 2.7254 2.3718 2.3718 1.7572 1.3628 1.3628 1.0024 1.0024
0.9749 0.9749 0.7334 0.7334 0.6698 0.5201 0.3695 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958100
-V(xc)+E(xc) XCENC = 1.37863260
PAW double counting = 5.42717131 -5.42180118
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421597
---------------------------------------------------
free energy TOTEN = -11.53979424 eV
energy without entropy = -11.53979424
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65023E-05 rms(broyden)= 0.65008E-05
rms(prec ) = 0.67440E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
3.9878 3.0310 2.7374 2.3742 2.3742 1.7601 1.3603 1.3603 0.9951 0.9951
0.9795 0.9795 0.7075 0.7075 0.6745 0.5633 0.4140 0.1174 0.2173
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958112
-V(xc)+E(xc) XCENC = 1.37863257
PAW double counting = 5.42716012 -5.42178997
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421254
---------------------------------------------------
free energy TOTEN = -11.53979094 eV
energy without entropy = -11.53979094
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24460E-05 rms(broyden)= 0.24422E-05
rms(prec ) = 0.24651E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
4.0373 3.0362 2.7172 2.3691 2.3691 1.7630 1.3475 1.3475 0.9801 0.9801
0.9740 0.9740 0.8013 0.8013 0.6720 0.5386 0.4176 0.4176 0.1196 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958113
-V(xc)+E(xc) XCENC = 1.37863261
PAW double counting = 5.42715664 -5.42178652
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421486
---------------------------------------------------
free energy TOTEN = -11.53979325 eV
energy without entropy = -11.53979325
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61718E-05 rms(broyden)= 0.61705E-05
rms(prec ) = 0.63716E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2925
4.0454 3.0364 2.7190 2.3677 2.3677 1.7682 1.3516 1.3516 0.9842 0.9842
0.9782 0.9782 0.7089 0.7089 0.6725 0.5407 0.4711 0.4711 0.3599 0.0958
0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958113
-V(xc)+E(xc) XCENC = 1.37863265
PAW double counting = 5.42715182 -5.42178168
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421225
---------------------------------------------------
free energy TOTEN = -11.53979058 eV
energy without entropy = -11.53979058
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27416E-05 rms(broyden)= 0.27385E-05
rms(prec ) = 0.27636E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2458
4.0434 3.0394 2.7140 2.3694 2.3694 1.7704 1.3554 1.3554 0.9849 0.9849
0.9803 0.9803 0.7295 0.7295 0.6727 0.2122 0.5371 0.4797 0.4797 0.3482
0.0941 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958113
-V(xc)+E(xc) XCENC = 1.37863266
PAW double counting = 5.42715167 -5.42178153
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421400
---------------------------------------------------
free energy TOTEN = -11.53979233 eV
energy without entropy = -11.53979233
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61346E-05 rms(broyden)= 0.61333E-05
rms(prec ) = 0.63101E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2042
4.0435 3.0422 2.7139 2.3683 2.3683 1.7736 1.3596 1.3596 0.9873 0.9873
0.9817 0.9817 0.7369 0.7369 0.6733 0.3593 0.5432 0.4840 0.4840 0.3625
0.0566 0.1038 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958113
-V(xc)+E(xc) XCENC = 1.37863270
PAW double counting = 5.42715119 -5.42178106
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421372
---------------------------------------------------
free energy TOTEN = -11.53979202 eV
energy without entropy = -11.53979202
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30137E-05 rms(broyden)= 0.30111E-05
rms(prec ) = 0.30328E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
4.0311 3.0420 2.7130 2.3690 2.3690 1.7711 1.3590 1.3590 0.9866 0.9866
0.9802 0.9802 0.7367 0.7367 0.6725 0.4221 0.5349 0.4937 0.4937 0.3574
0.1869 0.0642 0.0642 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958113
-V(xc)+E(xc) XCENC = 1.37863270
PAW double counting = 5.42715119 -5.42178105
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421543
---------------------------------------------------
free energy TOTEN = -11.53979371 eV
energy without entropy = -11.53979371
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61286E-05 rms(broyden)= 0.61275E-05
rms(prec ) = 0.62853E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
4.0361 3.0419 2.7103 2.3729 2.3729 1.7697 1.3590 1.3590 0.9867 0.9867
0.9784 0.9784 0.7354 0.7354 0.6722 0.3741 0.5324 0.5000 0.5000 0.0848
0.3534 0.0490 0.0931 0.1238 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958112
-V(xc)+E(xc) XCENC = 1.37863274
PAW double counting = 5.42715158 -5.42178145
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421408
---------------------------------------------------
free energy TOTEN = -11.53979234 eV
energy without entropy = -11.53979234
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31755E-05 rms(broyden)= 0.31733E-05
rms(prec ) = 0.31933E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
4.0295 3.0420 2.7147 2.3673 2.3673 1.7751 1.3595 1.3595 0.9843 0.9843
0.9806 0.9806 0.7423 0.7423 0.6721 0.3452 0.3452 0.5337 0.5047 0.5047
0.3661 0.1642 0.1642 0.0451 0.0946 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958112
-V(xc)+E(xc) XCENC = 1.37863278
PAW double counting = 5.42715073 -5.42178059
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421448
---------------------------------------------------
free energy TOTEN = -11.53979269 eV
energy without entropy = -11.53979269
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60838E-05 rms(broyden)= 0.60827E-05
rms(prec ) = 0.62264E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
4.0416 3.0417 2.7244 2.3712 2.3712 1.7775 1.3633 1.3633 0.9871 0.9871
0.9818 0.9818 0.7474 0.7474 0.6732 0.4861 0.4861 0.5473 0.4149 0.4149
0.3675 0.2626 0.2626 0.0451 0.0934 0.1520 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958109
-V(xc)+E(xc) XCENC = 1.37863274
PAW double counting = 5.42715001 -5.42177989
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421363
---------------------------------------------------
free energy TOTEN = -11.53979186 eV
energy without entropy = -11.53979186
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33309E-05 rms(broyden)= 0.33290E-05
rms(prec ) = 0.33455E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
4.0540 3.0423 2.7280 2.3629 2.3629 1.7863 1.3629 1.3629 0.9853 0.9853
0.9856 0.9856 0.6437 0.6437 0.7655 0.7655 0.6734 0.5465 0.3572 0.3572
0.4388 0.4388 0.3598 0.0451 0.0934 0.2043 0.1736 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958113
-V(xc)+E(xc) XCENC = 1.37863282
PAW double counting = 5.42714794 -5.42177782
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421479
---------------------------------------------------
free energy TOTEN = -11.53979298 eV
energy without entropy = -11.53979298
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60008E-05 rms(broyden)= 0.59997E-05
rms(prec ) = 0.61323E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
4.0496 3.0444 2.7481 2.3960 2.3423 1.7785 0.9629 0.9629 1.3554 1.3554
0.9787 0.9787 0.9755 0.9755 0.8392 0.8392 0.6696 0.4450 0.4450 0.5356
0.5356 0.5160 0.3601 0.2545 0.2545 0.0451 0.0934 0.1517 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958109
-V(xc)+E(xc) XCENC = 1.37863282
PAW double counting = 5.42714700 -5.42177687
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421268
---------------------------------------------------
free energy TOTEN = -11.53979082 eV
energy without entropy = -11.53979082
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34682E-05 rms(broyden)= 0.34664E-05
rms(prec ) = 0.34806E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
4.0724 3.0505 2.7584 2.4263 2.2969 1.7783 1.0925 1.0925 1.3415 1.3415
0.9826 0.9826 0.9700 0.9700 0.9130 0.9130 0.6708 0.4620 0.4620 0.5348
0.4872 0.4872 0.3640 0.0451 0.0933 0.2705 0.2705 0.2893 0.1470 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958117
-V(xc)+E(xc) XCENC = 1.37863282
PAW double counting = 5.42714181 -5.42177169
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421503
---------------------------------------------------
free energy TOTEN = -11.53979325 eV
energy without entropy = -11.53979325
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58307E-05 rms(broyden)= 0.58298E-05
rms(prec ) = 0.59431E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
4.0999 3.0354 2.7764 2.4453 2.2632 1.7835 1.1584 1.1584 1.3305 1.3305
0.9711 0.9711 0.9823 0.9823 0.9548 0.9548 0.6699 0.4765 0.4765 0.5209
0.4811 0.4811 0.4422 0.4422 0.3422 0.0451 0.0933 0.2361 0.2361 0.1456
0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958117
-V(xc)+E(xc) XCENC = 1.37863283
PAW double counting = 5.42713963 -5.42176952
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421334
---------------------------------------------------
free energy TOTEN = -11.53979158 eV
energy without entropy = -11.53979158
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35876E-05 rms(broyden)= 0.35861E-05
rms(prec ) = 0.36001E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0406
4.1170 3.0196 2.7905 2.4582 2.2480 1.7904 1.1536 1.1536 1.3163 1.3163
1.1096 1.1096 0.9790 0.9790 0.9355 0.9355 0.6696 0.5924 0.5924 0.4859
0.4859 0.5207 0.4819 0.4819 0.3572 0.0451 0.0933 0.2627 0.2627 0.2394
0.1443 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958121
-V(xc)+E(xc) XCENC = 1.37863287
PAW double counting = 5.42713646 -5.42176633
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421450
---------------------------------------------------
free energy TOTEN = -11.53979271 eV
energy without entropy = -11.53979271
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57761E-05 rms(broyden)= 0.57753E-05
rms(prec ) = 0.58787E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0309
4.1378 3.0128 2.7745 2.4974 2.2429 1.7991 1.2193 1.2193 1.3213 1.3213
1.0835 1.0835 0.9855 0.9855 0.9295 0.9295 0.7147 0.7147 0.6704 0.4900
0.4900 0.5332 0.4531 0.4531 0.3662 0.3662 0.0451 0.0933 0.2747 0.2747
0.1437 0.1716 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958120
-V(xc)+E(xc) XCENC = 1.37863286
PAW double counting = 5.42713476 -5.42176464
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421224
---------------------------------------------------
free energy TOTEN = -11.53979045 eV
energy without entropy = -11.53979045
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36668E-05 rms(broyden)= 0.36655E-05
rms(prec ) = 0.36785E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0266
4.1646 3.0271 2.7867 2.3847 2.2087 1.8352 1.3944 1.3944 1.3196 1.3196
0.8467 0.8467 1.0172 1.0172 0.9900 0.9900 0.9390 0.9390 0.6731 0.4825
0.4825 0.5597 0.4930 0.4930 0.3854 0.3854 0.3833 0.0451 0.0933 0.2504
0.2504 0.1432 0.1919 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958125
-V(xc)+E(xc) XCENC = 1.37863286
PAW double counting = 5.42713243 -5.42176230
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421565
---------------------------------------------------
free energy TOTEN = -11.53979390 eV
energy without entropy = -11.53979390
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57898E-05 rms(broyden)= 0.57890E-05
rms(prec ) = 0.58827E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0259
4.1585 3.0182 2.7529 2.4274 2.0739 1.7455 1.7455 1.8778 1.3138 1.3138
0.8611 0.8611 1.0108 1.0108 0.9944 0.9944 0.9216 0.9216 0.4806 0.4806
0.6728 0.5227 0.5227 0.5516 0.4338 0.4338 0.0451 0.3812 0.0933 0.1426
0.1661 0.1778 0.2496 0.2496 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958124
-V(xc)+E(xc) XCENC = 1.37863289
PAW double counting = 5.42713415 -5.42176402
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421260
---------------------------------------------------
free energy TOTEN = -11.53979083 eV
energy without entropy = -11.53979083
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37068E-05 rms(broyden)= 0.37056E-05
rms(prec ) = 0.37166E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0345
4.2479 3.0126 2.7237 2.3904 2.3904 2.4422 1.7655 1.7655 1.2977 1.2467
0.9029 0.9029 1.0188 1.0188 0.9941 0.9941 0.8873 0.8873 0.6702 0.4816
0.4816 0.5600 0.5600 0.5261 0.4556 0.4556 0.3816 0.3816 0.0451 0.0933
0.1422 0.1607 0.1746 0.2513 0.2513 0.2826
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958126
-V(xc)+E(xc) XCENC = 1.37863288
PAW double counting = 5.42713293 -5.42176280
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421530
---------------------------------------------------
free energy TOTEN = -11.53979355 eV
energy without entropy = -11.53979355
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57438E-05 rms(broyden)= 0.57430E-05
rms(prec ) = 0.58290E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
4.5089 2.9428 2.8129 2.8129 2.5643 2.5643 1.7573 1.7573 1.3311 0.9388
0.9388 1.1871 0.8767 0.8767 0.9949 0.9949 0.8995 0.8995 0.4816 0.4816
0.6722 0.5895 0.5895 0.5621 0.4926 0.4926 0.0451 0.4055 0.3833 0.3833
0.0933 0.1411 0.1519 0.1727 0.2569 0.2569 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958128
-V(xc)+E(xc) XCENC = 1.37863291
PAW double counting = 5.42713231 -5.42176217
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421200
---------------------------------------------------
free energy TOTEN = -11.53979023 eV
energy without entropy = -11.53979023
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37283E-05 rms(broyden)= 0.37272E-05
rms(prec ) = 0.37375E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
4.4511 3.0544 3.0544 2.9781 2.5460 2.5460 1.7156 1.7156 1.3363 0.9615
0.9615 1.1475 0.8112 0.8112 0.9896 0.9896 0.8935 0.8935 0.6853 0.6853
0.4815 0.4815 0.6731 0.5361 0.5361 0.5593 0.4293 0.4293 0.3832 0.0451
0.3348 0.0933 0.2534 0.2534 0.1402 0.1484 0.1721 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958130
-V(xc)+E(xc) XCENC = 1.37863294
PAW double counting = 5.42713091 -5.42176077
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421539
---------------------------------------------------
free energy TOTEN = -11.53979362 eV
energy without entropy = -11.53979362
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57301E-05 rms(broyden)= 0.57294E-05
rms(prec ) = 0.58088E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0228
4.2263 3.1539 3.1539 2.9473 2.5645 2.5645 1.7272 1.7272 1.3446 0.9862
0.9862 1.1390 0.8168 0.8168 0.9929 0.9929 0.8788 0.8788 0.7314 0.7314
0.6728 0.4812 0.4812 0.5532 0.5532 0.5563 0.4155 0.4155 0.0451 0.3960
0.3495 0.3495 0.0933 0.2525 0.2525 0.1396 0.1474 0.1718 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958132
-V(xc)+E(xc) XCENC = 1.37863289
PAW double counting = 5.42713041 -5.42176028
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421157
---------------------------------------------------
free energy TOTEN = -11.53978987 eV
energy without entropy = -11.53978987
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37586E-05 rms(broyden)= 0.37576E-05
rms(prec ) = 0.37673E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0121
4.2485 3.1192 3.1192 2.9658 2.6467 2.4779 1.7087 1.7087 1.0311 1.0311
1.3352 0.8403 0.8403 1.1445 0.9971 0.9971 0.8736 0.8736 0.7925 0.7925
0.4812 0.4812 0.6730 0.5810 0.5810 0.5552 0.4418 0.4418 0.0451 0.3928
0.3849 0.3849 0.0933 0.1385 0.1459 0.1710 0.1868 0.2541 0.2541 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958131
-V(xc)+E(xc) XCENC = 1.37863285
PAW double counting = 5.42713004 -5.42175992
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421519
---------------------------------------------------
free energy TOTEN = -11.53979352 eV
energy without entropy = -11.53979352
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56988E-05 rms(broyden)= 0.56981E-05
rms(prec ) = 0.57728E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9991
4.2279 3.1608 3.1608 2.9416 2.6169 2.4942 1.7080 1.7080 1.3401 1.0849
1.0849 1.1340 0.8587 0.8587 0.9981 0.9981 0.8726 0.8726 0.8363 0.8363
0.6727 0.4813 0.4813 0.5800 0.5800 0.5555 0.4458 0.4458 0.3959 0.3777
0.3777 0.0451 0.0933 0.2855 0.2535 0.2535 0.1377 0.1451 0.1687 0.1764
0.2172
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958130
-V(xc)+E(xc) XCENC = 1.37863287
PAW double counting = 5.42713055 -5.42176042
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421215
---------------------------------------------------
free energy TOTEN = -11.53979044 eV
energy without entropy = -11.53979044
----------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37649E-05 rms(broyden)= 0.37640E-05
rms(prec ) = 0.37725E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9926
4.3907 3.0646 3.0646 2.9329 2.5521 2.4956 1.7744 1.6925 1.1690 1.1690
1.3341 1.1369 0.8844 0.8844 0.9926 0.9926 0.8953 0.8953 0.8236 0.8236
0.6768 0.4815 0.4815 0.5614 0.5614 0.5891 0.4697 0.4697 0.4312 0.3995
0.3995 0.0451 0.3454 0.3454 0.0933 0.2569 0.2569 0.1375 0.1449 0.1680
0.1761 0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958132
-V(xc)+E(xc) XCENC = 1.37863291
PAW double counting = 5.42713047 -5.42176034
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421558
---------------------------------------------------
free energy TOTEN = -11.53979387 eV
energy without entropy = -11.53979387
----------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56700E-05 rms(broyden)= 0.56694E-05
rms(prec ) = 0.57388E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9791
4.4143 2.9666 2.9666 2.9216 2.5440 2.5440 1.7362 1.7362 1.1937 1.1937
1.3474 1.1190 0.8938 0.8938 0.9956 0.9956 0.9046 0.9046 0.7924 0.7924
0.6739 0.4815 0.4815 0.5763 0.5763 0.5279 0.5279 0.5670 0.4482 0.4482
0.4010 0.3801 0.3801 0.0451 0.0933 0.2534 0.2534 0.1370 0.1445 0.1635
0.1735 0.2110 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958133
-V(xc)+E(xc) XCENC = 1.37863294
PAW double counting = 5.42713057 -5.42176044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421196
---------------------------------------------------
free energy TOTEN = -11.53979022 eV
energy without entropy = -11.53979022
----------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37433E-05 rms(broyden)= 0.37424E-05
rms(prec ) = 0.37506E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9705
4.3516 3.0147 2.8323 2.8323 2.6743 2.4398 1.7181 1.7181 1.1736 1.1736
1.3500 0.8760 0.8760 1.1215 0.9932 0.9932 0.8880 0.8880 0.8901 0.8901
0.6516 0.6516 0.6750 0.6387 0.6387 0.4813 0.4813 0.5696 0.4572 0.4572
0.4069 0.4069 0.0451 0.3768 0.0933 0.3215 0.3215 0.2535 0.2535 0.1369
0.1444 0.1628 0.1733 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958133
-V(xc)+E(xc) XCENC = 1.37863293
PAW double counting = 5.42712997 -5.42175984
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421504
---------------------------------------------------
free energy TOTEN = -11.53979330 eV
energy without entropy = -11.53979330
----------------------------------------- Iteration 3( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56940E-05 rms(broyden)= 0.56934E-05
rms(prec ) = 0.57593E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
3.9540 2.9398 2.7661 2.7661 2.6219 2.5174 1.8218 1.1501 1.1501 1.4024
1.1656 1.1656 0.8638 0.8638 0.9961 0.6911 0.6911 0.4845 0.4845 0.6362
0.6362 0.7117 0.7117 0.0985 0.0985 0.0367 0.0367 0.4403 0.4403 0.2116
0.2116 0.3445 0.3445 0.1940 0.3686 0.3686 0.2677 0.3403 0.3403 0.3323
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958132
-V(xc)+E(xc) XCENC = 1.37863291
PAW double counting = 5.42713174 -5.42176161
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421153
---------------------------------------------------
free energy TOTEN = -11.53978981 eV
energy without entropy = -11.53978981
----------------------------------------- Iteration 3( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37203E-05 rms(broyden)= 0.37195E-05
rms(prec ) = 0.37283E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9332
4.0626 2.9415 2.6445 2.6445 2.5745 2.5745 1.8428 1.1126 1.1126 1.4029
1.2363 1.2363 0.8457 0.8457 0.7870 0.7870 0.9966 0.4807 0.4807 0.7611
0.5980 0.5980 0.6890 0.4112 0.4112 0.0942 0.0942 0.0294 0.4288 0.4288
0.2229 0.2229 0.3337 0.3337 0.1942 0.3576 0.3576 0.3461 0.3461 0.3099
0.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958135
-V(xc)+E(xc) XCENC = 1.37863294
PAW double counting = 5.42712899 -5.42175886
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421586
---------------------------------------------------
free energy TOTEN = -11.53979415 eV
energy without entropy = -11.53979415
----------------------------------------- Iteration 3( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56406E-05 rms(broyden)= 0.56401E-05
rms(prec ) = 0.56992E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9231
4.0081 2.9412 2.6406 2.6406 2.5772 2.5772 1.8283 1.0826 1.0826 1.3463
1.3463 1.4043 0.8661 0.8661 0.8061 0.8061 0.9963 0.4802 0.4802 0.7131
0.7131 0.5817 0.5817 0.4855 0.4855 0.4353 0.4353 0.0943 0.0943 0.0297
0.0677 0.2128 0.2128 0.3364 0.3364 0.1945 0.3706 0.3706 0.3440 0.3440
0.3105 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958135
-V(xc)+E(xc) XCENC = 1.37863293
PAW double counting = 5.42712919 -5.42175906
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421168
---------------------------------------------------
free energy TOTEN = -11.53978997 eV
energy without entropy = -11.53978997
----------------------------------------- Iteration 3( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37126E-05 rms(broyden)= 0.37119E-05
rms(prec ) = 0.37192E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9146
4.0292 2.9449 2.5245 2.5245 2.6647 2.3640 1.9284 1.0264 1.0264 1.3209
1.3209 1.4040 0.9434 0.9434 0.8390 0.8390 0.9866 0.8914 0.4744 0.4744
0.5603 0.5603 0.6132 0.6132 0.6759 0.0935 0.0935 0.0304 0.4521 0.4521
0.0754 0.2148 0.2148 0.3414 0.3414 0.1927 0.3663 0.3663 0.3236 0.3236
0.3436 0.3052 0.3052
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958137
-V(xc)+E(xc) XCENC = 1.37863292
PAW double counting = 5.42712931 -5.42175918
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421541
---------------------------------------------------
free energy TOTEN = -11.53979373 eV
energy without entropy = -11.53979373
----------------------------------------- Iteration 3( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56355E-05 rms(broyden)= 0.56350E-05
rms(prec ) = 0.56910E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
4.0166 2.9566 2.6109 2.6109 2.6748 2.3371 1.8616 1.0435 1.0435 1.3003
1.3003 1.4041 0.9650 0.9650 0.8801 0.8801 0.9949 0.8519 0.4765 0.4765
0.6071 0.6071 0.6344 0.6344 0.6760 0.4701 0.4701 0.0887 0.0887 0.0226
0.3647 0.3647 0.3658 0.3658 0.1718 0.1718 0.1980 0.1980 0.3502 0.3502
0.3458 0.3458 0.3087 0.1885
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958139
-V(xc)+E(xc) XCENC = 1.37863298
PAW double counting = 5.42713067 -5.42176054
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421217
---------------------------------------------------
free energy TOTEN = -11.53979044 eV
energy without entropy = -11.53979044
----------------------------------------- Iteration 3( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36687E-05 rms(broyden)= 0.36680E-05
rms(prec ) = 0.36741E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8258
3.3630 2.4369 2.4369 2.3920 2.0481 1.1367 1.1367 1.2568 1.2568 1.3478
1.3478 1.0204 1.0204 0.8424 0.8424 0.6560 0.6560 0.7944 0.4697 0.4697
0.5103 0.5103 0.1108 0.1108 0.0324 0.0324 0.5105 0.4770 0.4770 0.4572
0.4572 0.2240 0.2240 0.2958 0.2958 0.3286 0.3286 0.1902 0.2177 0.3091
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958137
-V(xc)+E(xc) XCENC = 1.37863290
PAW double counting = 5.42712890 -5.42175877
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421494
---------------------------------------------------
free energy TOTEN = -11.53979328 eV
energy without entropy = -11.53979328
----------------------------------------- Iteration 3( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55899E-05 rms(broyden)= 0.55894E-05
rms(prec ) = 0.56421E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8204
3.3724 2.4925 2.4925 2.3548 2.0396 1.3798 1.3798 1.1664 1.1664 1.0026
1.0026 1.2203 1.2203 0.9047 0.9047 0.6603 0.6603 0.8015 0.4529 0.4529
0.5559 0.5559 0.5226 0.5003 0.5003 0.1233 0.1233 0.0649 0.0649 0.0289
0.4189 0.4189 0.3276 0.3276 0.2458 0.2458 0.1898 0.3305 0.3305 0.3135
0.3207
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958139
-V(xc)+E(xc) XCENC = 1.37863291
PAW double counting = 5.42712903 -5.42175890
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421151
---------------------------------------------------
free energy TOTEN = -11.53978986 eV
energy without entropy = -11.53978986
----------------------------------------- Iteration 3( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36525E-05 rms(broyden)= 0.36518E-05
rms(prec ) = 0.36579E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8233
3.3526 2.5445 2.2762 2.2762 2.0668 1.6763 1.6763 1.1859 1.1859 1.2939
1.2939 0.9863 0.9863 0.8509 0.8509 0.8077 0.6911 0.6911 0.4661 0.4661
0.5748 0.5748 0.4909 0.4909 0.1282 0.1282 0.0395 0.0395 0.4932 0.4932
0.4088 0.4088 0.0696 0.2306 0.2306 0.3058 0.3058 0.1899 0.3296 0.3296
0.3119 0.3804
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958137
-V(xc)+E(xc) XCENC = 1.37863290
PAW double counting = 5.42712915 -5.42175902
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421535
---------------------------------------------------
free energy TOTEN = -11.53979368 eV
energy without entropy = -11.53979368
----------------------------------------- Iteration 3( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55871E-05 rms(broyden)= 0.55866E-05
rms(prec ) = 0.56403E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8275
3.3486 2.4699 2.3017 2.3017 1.8528 1.8528 2.0645 1.1636 1.1636 0.9870
0.9870 1.0470 1.0470 1.0792 1.0792 0.7511 0.7511 0.7965 0.6102 0.6102
0.4700 0.4700 0.5544 0.5544 0.5201 0.5201 0.1322 0.1322 0.0473 0.0473
0.0369 0.4268 0.4268 0.2436 0.2436 0.3110 0.3110 0.4089 0.1891 0.3341
0.3341 0.3109 0.2940
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958136
-V(xc)+E(xc) XCENC = 1.37863290
PAW double counting = 5.42713169 -5.42176156
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421189
---------------------------------------------------
free energy TOTEN = -11.53979022 eV
energy without entropy = -11.53979022
----------------------------------------- Iteration 3( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36422E-05 rms(broyden)= 0.36415E-05
rms(prec ) = 0.36481E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8345
3.3481 2.1913 2.1913 2.5632 2.3115 2.3115 2.0785 1.1582 1.1582 1.1484
1.1484 0.9841 0.9841 1.0906 0.7781 0.7781 0.8762 0.6324 0.6324 0.4658
0.4658 0.7146 0.5779 0.5779 0.1314 0.1314 0.0483 0.0483 0.0364 0.4612
0.4612 0.4473 0.4473 0.2398 0.2398 0.3321 0.3321 0.4237 0.1898 0.3328
0.3328 0.3004 0.3004 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958135
-V(xc)+E(xc) XCENC = 1.37863291
PAW double counting = 5.42713238 -5.42176225
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421522
---------------------------------------------------
free energy TOTEN = -11.53979353 eV
energy without entropy = -11.53979353
----------------------------------------- Iteration 3( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55356E-05 rms(broyden)= 0.55352E-05
rms(prec ) = 0.55880E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7152
2.5332 2.5332 2.5533 2.1572 1.1881 1.1881 1.2777 1.2777 1.0032 1.0032
0.7694 0.7694 0.6944 0.6944 0.4634 0.4634 0.6296 0.6296 0.6388 0.6388
0.4730 0.4730 0.1341 0.1341 0.0567 0.0567 0.0336 0.3700 0.3700 0.4472
0.4472 0.2283 0.2283 0.1796 0.3159 0.3159 0.3207 0.3207 0.2710 0.3249
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958135
-V(xc)+E(xc) XCENC = 1.37863291
PAW double counting = 5.42713288 -5.42176276
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421173
---------------------------------------------------
free energy TOTEN = -11.53979004 eV
energy without entropy = -11.53979004
----------------------------------------- Iteration 3( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36400E-05 rms(broyden)= 0.36393E-05
rms(prec ) = 0.36466E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
2.6009 2.6009 2.5510 2.1345 1.1978 1.1978 1.2971 1.2971 1.0586 1.0586
0.8543 0.8543 0.6845 0.6845 0.4368 0.4368 0.6315 0.6315 0.6273 0.6273
0.4658 0.4658 0.1274 0.1274 0.4423 0.4423 0.4675 0.4675 0.0555 0.0555
0.0952 0.0952 0.2212 0.2212 0.3289 0.3289 0.1909 0.3383 0.3383 0.3054
0.3244
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958136
-V(xc)+E(xc) XCENC = 1.37863291
PAW double counting = 5.42713334 -5.42176320
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421518
---------------------------------------------------
free energy TOTEN = -11.53979349 eV
energy without entropy = -11.53979349
----------------------------------------- Iteration 3( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55564E-05 rms(broyden)= 0.55560E-05
rms(prec ) = 0.56107E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7297
2.8451 2.8451 2.5106 2.2589 1.2035 1.2035 1.3096 1.3096 1.0673 1.0673
0.9015 0.9015 0.6867 0.6867 0.4979 0.4979 0.6473 0.6473 0.5299 0.5299
0.6506 0.4860 0.4860 0.4551 0.4551 0.0783 0.0783 0.0462 0.0462 0.1555
0.1555 0.4773 0.2336 0.2336 0.1811 0.3060 0.3060 0.3449 0.3449 0.3625
0.3115 0.3045
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958135
-V(xc)+E(xc) XCENC = 1.37863292
PAW double counting = 5.42713512 -5.42176499
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421162
---------------------------------------------------
free energy TOTEN = -11.53978992 eV
energy without entropy = -11.53978992
----------------------------------------- Iteration 3( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36284E-05 rms(broyden)= 0.36278E-05
rms(prec ) = 0.36362E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
2.9041 2.9041 2.4917 2.4917 1.2127 1.2127 1.3006 1.3006 1.0171 1.0171
1.0035 1.0035 0.7127 0.7127 0.4943 0.4943 0.5613 0.5613 0.6171 0.6171
0.0993 0.0993 0.0292 0.0292 0.1744 0.1744 0.4733 0.4733 0.5215 0.5215
0.4850 0.4850 0.3688 0.3688 0.2412 0.2412 0.1812 0.3460 0.3460 0.3371
0.3371 0.3342 0.3058
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958135
-V(xc)+E(xc) XCENC = 1.37863293
PAW double counting = 5.42713625 -5.42176611
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60421505
---------------------------------------------------
free energy TOTEN = -11.53979333 eV
energy without entropy = -11.53979333
change of polarisation eV/A/(eV/A) component 3 : 0.000 0.011 24.100
dielectric tensor component 3 : 0.000 0.004 9.586
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
0.00146 0.03839 -0.00076 ( -0.00001 -0.00064 0.00009)
0.03839 0.00505 -0.02358 ( -0.00064 -0.00012 0.00039)
-0.00074 -0.02359 -0.01061 ( 0.00009 0.00039 0.00005)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00005 0.00121 -0.00002
0.00121 0.00016 -0.00074
-0.00002 -0.00074 -0.00033
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.03806 0.05804 -4.13394 ( 0.82154 6.00000)
2.07020 4.67217 2.03869 2.04743 -0.05342 -4.14206 ( 0.82156 6.00000)
5.65357 0.34851 1.49040 -2.08726 -0.06072 -4.16193 ( 0.82149 6.00000)
5.09654 9.69285 5.01949 2.06647 0.05483 -4.15632 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -2.04025 0.04448 -4.14281 ( 0.82163 6.00000)
5.09654 5.36919 5.01949 2.06097 -0.04943 -4.14755 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -2.08866 -0.04407 -4.16974 ( 0.82157 6.00000)
2.07020 0.34851 2.03869 2.07921 0.04882 -4.16223 ( 0.82155 6.00000)
7.11856 2.51034 3.98833 0.02015 -0.01222 -2.20928 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 -0.01942 -0.00418 -2.21069 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01933 -0.00244 -2.21038 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -0.01958 0.00670 -2.21029 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.84066 -1.12328 7.80750 ( -0.29199 12.00000)
3.58337 0.00000 0.00000 0.87046 1.12778 7.83467 ( -0.29199 12.00000)
0.00000 5.02068 3.52909 -0.85856 1.11545 7.78061 ( -0.29220 12.00000)
3.58337 5.02068 0.00000 0.82873 -1.11073 7.75319 ( -0.29219 12.00000)
0.35256 2.57034 0.08055 -0.22462 0.00538 2.72925 ( 1.67384 10.00000)
3.23081 7.53102 3.60964 0.22453 -0.00127 2.72926 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 -0.22431 -0.00016 2.72884 ( 1.67363 10.00000)
3.93593 2.51034 3.44855 0.22414 0.00015 2.72896 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00004 -0.00029 0.03506
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.977081 -0.002028 0.000038
-0.002031 9.758868 0.003811
0.000054 0.003829 9.585831
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.0581858600
B/A-ratio = 1.0153800314
C/A-ratio = 1.4226542824
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 7.0581858600)
A2 = ( 7.1667409800, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 10.0413583400, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
--------------------------------------------------------------------------------------------------------
MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)
------------------------------------------------------
9.977081 -0.002028 0.000038
-0.002031 9.758868 0.003811
0.000054 0.003829 9.585831
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00534 0.00281 0.00215 -0.05630 0.04677 -0.00081
y 0.01018 -0.02741 0.00299 -0.00068 0.00333 0.02225
z 0.00146 0.00505 -0.01061 0.03839 -0.02359 -0.00076
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00017 0.00009 0.00007 -0.00178 0.00148 -0.00003
y 0.00032 -0.00086 0.00009 -0.00002 0.00010 0.00070
z 0.00005 0.00016 -0.00033 0.00121 -0.00074 -0.00002
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.37487 0.03804 -2.11049
2 0.06943 -2.13485 0.01081
3 -2.03806 0.05805 -4.13569
ion 2
1 -4.37226 0.04526 2.11116
2 0.07047 -2.12487 -0.00697
3 2.04743 -0.05340 -4.14381
ion 3
1 -4.40985 -0.04173 -2.16298
2 -0.06386 -2.16779 -0.00287
3 -2.08726 -0.06070 -4.16368
ion 4
1 -4.39426 -0.04577 2.12981
2 -0.07008 -2.15699 0.00045
3 2.06647 0.05485 -4.15808
ion 5
1 -4.37495 0.05611 -2.09631
2 0.08309 -2.12264 -0.00290
3 -2.04026 0.04450 -4.14457
ion 6
1 -4.38916 0.05157 2.12947
2 0.07786 -2.13437 0.00126
3 2.06097 -0.04941 -4.14930
ion 7
1 -4.40941 -0.05919 -2.14881
2 -0.07852 -2.15622 0.01149
3 -2.08866 -0.04405 -4.17149
ion 8
1 -4.41321 -0.05351 2.14872
2 -0.07663 -2.16643 -0.00807
3 2.07921 0.04883 -4.16398
ion 9
1 -1.95375 0.00385 -0.20277
2 -0.00436 -6.46314 -0.00671
3 0.02015 -0.01221 -2.21103
ion 10
1 -1.95391 0.00593 0.20290
2 -0.00689 -6.46202 -0.01258
3 -0.01942 -0.00417 -2.21245
ion 11
1 -1.95398 -0.00580 -0.20268
2 -0.00066 -6.46224 0.01191
3 0.01933 -0.00242 -2.21213
ion 12
1 -1.95272 0.00195 0.20275
2 0.00755 -6.46298 -0.01351
3 -0.01958 0.00671 -2.21204
ion 13
1 8.08669 -0.03995 0.69105
2 -0.06840 8.06374 0.81799
3 -0.84066 -1.12326 7.80574
ion 14
1 8.05814 -0.03089 -0.65762
2 -0.05839 8.06301 -0.81988
3 0.87046 1.12780 7.83292
ion 15
1 7.98847 0.03447 0.64010
2 0.05929 8.04888 -0.84211
3 -0.85857 1.11546 7.77885
ion 16
1 8.01664 0.04260 -0.67403
2 0.06925 8.04924 0.84003
3 0.82873 -1.11071 7.75144
ion 17
1 2.70051 -0.00737 -0.20593
2 -0.01850 2.69549 0.01009
3 -0.22462 0.00539 2.72749
ion 18
1 2.70072 0.00005 0.20525
2 0.00165 2.69792 0.00374
3 0.22453 -0.00126 2.72751
ion 19
1 2.70071 0.00003 -0.20540
2 0.00261 2.69831 -0.00440
3 -0.22431 -0.00015 2.72709
ion 20
1 2.70046 0.00435 0.20580
2 0.00510 2.69795 0.01223
3 0.22414 0.00016 2.72721
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.5 %
volume of typ 2: 10.1 %
volume of typ 3: 25.6 %
total charge
# of ion s p d tot
------------------------------------------
1 1.154 2.112 0.011 3.277
2 1.154 2.112 0.011 3.276
3 1.154 2.109 0.011 3.274
4 1.154 2.111 0.011 3.275
5 1.154 2.113 0.011 3.277
6 1.154 2.111 0.011 3.275
7 1.154 2.110 0.011 3.274
8 1.154 2.110 0.011 3.274
9 1.155 2.115 0.011 3.281
10 1.155 2.115 0.011 3.281
11 1.155 2.115 0.011 3.281
12 1.155 2.115 0.011 3.281
13 2.095 5.990 1.440 9.525
14 2.095 5.990 1.440 9.525
15 2.095 5.990 1.441 9.526
16 2.095 5.990 1.441 9.526
17 2.019 5.843 0.480 8.342
18 2.018 5.842 0.479 8.339
19 2.018 5.842 0.479 8.339
20 2.018 5.842 0.479 8.339
--------------------------------------------------
tot 30.30 72.68 7.81 110.79
total amount of memory used by VASP MPI-rank0 92631. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 56188. kBytes
fftplans : 307. kBytes
grid : 1566. kBytes
one-center: 311. kBytes
wavefun : 4259. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 817.353
User time (sec): 811.026
System time (sec): 6.326
Elapsed time (sec): 834.521
Maximum memory used (kb): 200696.
Average memory used (kb): N/A
Minor page faults: 32113
Major page faults: 67
Voluntary context switches: 195927