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 23:57:32
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 3.51
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.42 18 3.46
3 0.789 0.035 0.211- 13 2.56 14 2.57 17 3.14 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 3.23 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 3.41
8 0.289 0.035 0.289- 14 2.56 13 2.57 20 3.18 17 3.35 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 17 4.06 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 19 4.09
17 0.049 0.244 0.011- 3 3.14 9 3.18 5 3.23 12 3.23 8 3.35 7 3.41 2 3.42 1 3.51
14 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 0.244025000 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 0.24402500 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 2.45034247 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) : 0.6036948E+03 (-0.5419337E+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 = -0.00903975
eigenvalues EBANDS = -576.86812824
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.69476815 eV
energy without entropy = 603.70380790 energy(sigma->0) = 603.69928802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9600
total energy-change (2. order) :-0.7026177E+03 (-0.6921766E+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 = -1279.49484736
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.92291123 eV
energy without entropy = -98.92291123 energy(sigma->0) = -98.92291123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12992
total energy-change (2. order) :-0.4033401E+02 (-0.4027052E+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 = -1319.82886006
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.25692393 eV
energy without entropy = -139.25692393 energy(sigma->0) = -139.25692393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9216
total energy-change (2. order) :-0.3672933E+00 (-0.3672544E+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 = -1320.19615335
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.62421722 eV
energy without entropy = -139.62421722 energy(sigma->0) = -139.62421722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11200
total energy-change (2. order) :-0.6446377E-02 (-0.6446306E-02)
number of electron 160.0000182 magnetization
augmentation part -16.1305408 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 = -1320.20259973
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.63066359 eV
energy without entropy = -139.63066359 energy(sigma->0) = -139.63066359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1190968E+02 (-0.3271422E+01)
number of electron 160.0000170 magnetization
augmentation part -15.2617730 magnetization
Broyden mixing:
rms(total) = 0.15965E+01 rms(broyden)= 0.15964E+01
rms(prec ) = 0.16427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
1.4363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2114.63693564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03416873
PAW double counting = 10938.08003732 -10828.80764903
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.00375092
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.72098704 eV
energy without entropy = -127.72098704 energy(sigma->0) = -127.72098704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3442090E-01 (-0.2662386E+00)
number of electron 160.0000164 magnetization
augmentation part -15.3010307 magnetization
Broyden mixing:
rms(total) = 0.87424E+00 rms(broyden)= 0.87413E+00
rms(prec ) = 0.89994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
1.2138 2.4497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2104.79983998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.62738538
PAW double counting = 13429.84498110 -13323.44386017
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.59721678
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.75540794 eV
energy without entropy = -127.75540794 energy(sigma->0) = -127.75540794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7936
total energy-change (2. order) :-0.6738249E-01 (-0.8370327E-01)
number of electron 160.0000165 magnetization
augmentation part -15.4883106 magnetization
Broyden mixing:
rms(total) = 0.15316E+00 rms(broyden)= 0.15311E+00
rms(prec ) = 0.20867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.3755 1.0578 1.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2117.39310326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72112579
PAW double counting = 16311.28159152 -16201.55604303
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.48950396
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.82279044 eV
energy without entropy = -127.82279044 energy(sigma->0) = -127.82279044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.5303295E-01 (-0.2989910E-01)
number of electron 160.0000164 magnetization
augmentation part -15.3724491 magnetization
Broyden mixing:
rms(total) = 0.48514E-01 rms(broyden)= 0.48489E-01
rms(prec ) = 0.59124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
2.2619 1.3699 0.9846 0.9846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2112.43807360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.74675049
PAW double counting = 16162.71717222 -16054.03161698
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.37713212
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76975748 eV
energy without entropy = -127.76975748 energy(sigma->0) = -127.76975748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.3950139E-03 (-0.1866727E-02)
number of electron 160.0000164 magnetization
augmentation part -15.3999027 magnetization
Broyden mixing:
rms(total) = 0.22078E-01 rms(broyden)= 0.22072E-01
rms(prec ) = 0.27754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
2.6523 2.2766 1.0561 1.0561 0.7989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2114.79799963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.82578955
PAW double counting = 16091.30872331 -15982.19824537
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.52156286
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77015250 eV
energy without entropy = -127.77015250 energy(sigma->0) = -127.77015250
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.1983855E-02 (-0.2937968E-03)
number of electron 160.0000164 magnetization
augmentation part -15.3944514 magnetization
Broyden mixing:
rms(total) = 0.13271E-01 rms(broyden)= 0.13270E-01
rms(prec ) = 0.15470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
2.5639 2.3205 1.2551 1.0651 0.8830 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2116.15681846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95959086
PAW double counting = 16109.77836213 -16000.35810664
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.60830674
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77213635 eV
energy without entropy = -127.77213635 energy(sigma->0) = -127.77213635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.7179459E-04 (-0.6957508E-04)
number of electron 160.0000164 magnetization
augmentation part -15.3876110 magnetization
Broyden mixing:
rms(total) = 0.35170E-02 rms(broyden)= 0.35157E-02
rms(prec ) = 0.38766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5586
2.6280 2.6280 1.4386 1.4386 0.9796 0.9796 0.8180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2115.78992128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95143769
PAW double counting = 16099.01229256 -15989.68528391
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.87373212
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77206456 eV
energy without entropy = -127.77206456 energy(sigma->0) = -127.77206456
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.4978544E-04 (-0.9170783E-05)
number of electron 160.0000164 magnetization
augmentation part -15.3890804 magnetization
Broyden mixing:
rms(total) = 0.29448E-02 rms(broyden)= 0.29447E-02
rms(prec ) = 0.35566E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5369
2.8756 2.3047 1.8704 1.2586 1.2586 0.8867 0.9202 0.9202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2115.91102963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95551749
PAW double counting = 16085.23900098 -15975.91053159
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.75821410
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77211434 eV
energy without entropy = -127.77211434 energy(sigma->0) = -127.77211434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) : 0.2911278E-05 (-0.5613605E-05)
number of electron 160.0000164 magnetization
augmentation part -15.3875440 magnetization
Broyden mixing:
rms(total) = 0.66441E-03 rms(broyden)= 0.66413E-03
rms(prec ) = 0.79914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5788
3.0488 2.5596 1.7933 1.5277 1.3705 1.1899 0.9065 0.9065 0.9065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2115.82327940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95703271
PAW double counting = 16091.59325332 -15982.28943266
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.82282791
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.77211143 eV
energy without entropy = -127.77211143 energy(sigma->0) = -127.77211143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9856
total energy-change (2. order) :-0.1899498E-06 (-0.4937541E-06)
number of electron 160.0000164 magnetization
augmentation part -15.3875440 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.24547925
-Hartree energ DENC = -2115.85169521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95800025
PAW double counting = 16090.36410805 -15981.05877865
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.79688857
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 : 3.9342 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9342282100
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k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
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2 -45.3316 2.00000
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124 11.4640 0.00000
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127 11.9042 0.00000
128 11.9115 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
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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
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16 -23.3324 2.00000
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20 -22.8092 2.00000
21 -8.8695 2.00000
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23 -8.6797 2.00000
24 -8.6768 2.00000
25 -8.4225 2.00000
26 -8.4182 2.00000
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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
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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
39.521 45.387 -0.001 -0.002 0.002 -0.002 -0.002 0.002
45.387 52.126 -0.002 -0.002 0.002 -0.002 -0.003 0.003
-0.001 -0.002 8.261 -0.000 -0.000 11.198 -0.000 -0.000
-0.002 -0.002 -0.000 8.264 0.004 -0.000 11.203 0.005
0.002 0.002 -0.000 0.004 8.265 -0.000 0.005 11.203
-0.002 -0.002 11.198 -0.000 -0.000 15.199 -0.001 -0.000
-0.002 -0.003 -0.000 11.203 0.005 -0.001 15.205 0.006
0.002 0.003 -0.000 0.005 11.203 -0.000 0.006 15.206
total augmentation occupancy for first ion, spin component: 1
9.127 -4.904 -0.121 -0.267 0.143 0.045 0.107 -0.052
-4.904 3.014 0.108 0.232 -0.128 -0.037 -0.085 0.043
-0.121 0.108 3.779 0.004 -0.035 -1.048 0.007 0.015
-0.267 0.232 0.004 4.331 0.556 0.007 -1.349 -0.304
0.143 -0.128 -0.035 0.556 4.350 0.015 -0.304 -1.361
0.045 -0.037 -1.048 0.007 0.015 0.312 -0.003 -0.007
0.107 -0.085 0.007 -1.349 -0.304 -0.003 0.448 0.138
-0.052 0.043 0.015 -0.304 -1.361 -0.007 0.138 0.454
------------------------ 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 686.49120 738.26005 691.09866 -0.22422 -0.57627 -0.02212
E(xc) -591.87038 -591.69915 -591.82181 -0.00021 -0.01040 -0.00027
Local -510.06745 -658.94318 -531.23227 0.59665 2.50886 0.09414
n-local 708.32185 709.74360 709.48106 -0.01068 0.01059 0.00106
augment -226.19967 -226.22574 -226.48891 0.00164 0.00033 0.00003
Kinetic 2417.40775 2416.29724 2415.84639 -0.00922 -0.20296 -0.01056
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9652906 -1.8321863 -2.2849108 0.0316384 -0.1363769 -0.0096692
in kB -6.1991207 -5.7792694 -7.2072996 0.0997971 -0.4301740 -0.0304997
external PRESSURE = -6.3952299 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
-----------------------------------------------------------------------------------------------
0.132E+02 -.109E+02 -.200E+02 -.135E+02 0.111E+02 0.201E+02 0.256E+00 -.242E+00 -.116E+00 0.909E-04 -.228E-03 -.180E-03
-.112E+02 0.132E+02 -.176E+02 0.114E+02 -.134E+02 0.177E+02 -.251E+00 0.231E+00 -.107E+00 -.161E-03 0.233E-03 -.104E-03
-.106E+02 -.118E+02 0.175E+02 0.108E+02 0.121E+02 -.176E+02 -.298E+00 -.329E+00 0.148E+00 -.143E-03 -.209E-03 0.996E-04
0.128E+02 0.132E+02 0.193E+02 -.131E+02 -.134E+02 -.194E+02 0.264E+00 0.267E+00 0.119E+00 0.823E-04 0.209E-03 0.158E-03
-.140E+02 0.135E+02 0.201E+02 0.143E+02 -.137E+02 -.202E+02 -.220E+00 0.183E+00 0.802E-01 -.967E-04 0.235E-03 0.173E-03
0.119E+02 -.120E+02 0.184E+02 -.121E+02 0.122E+02 -.185E+02 0.244E+00 -.235E+00 0.101E+00 0.168E-03 -.235E-03 0.115E-03
0.114E+02 0.143E+02 -.176E+02 -.116E+02 -.146E+02 0.177E+02 0.255E+00 0.250E+00 -.108E+00 0.150E-03 0.215E-03 -.922E-04
-.135E+02 -.122E+02 -.201E+02 0.138E+02 0.124E+02 0.202E+02 -.252E+00 -.277E+00 -.108E+00 -.903E-04 -.212E-03 -.168E-03
-.125E+02 -.226E+01 -.301E+02 0.126E+02 0.225E+01 0.303E+02 -.539E-01 -.296E-01 -.249E+00 0.487E-04 0.102E-03 -.948E-04
0.125E+02 0.118E+01 -.300E+02 -.126E+02 -.116E+01 0.303E+02 0.539E-01 0.178E-01 -.250E+00 -.496E-04 -.468E-05 -.948E-04
0.125E+02 0.123E+01 0.300E+02 -.126E+02 -.122E+01 -.303E+02 0.542E-01 0.169E-01 0.249E+00 -.499E-04 -.100E-03 0.958E-04
-.125E+02 -.214E+01 0.300E+02 0.126E+02 0.213E+01 -.303E+02 -.547E-01 -.326E-01 0.250E+00 0.512E-04 0.465E-05 0.951E-04
0.259E+00 0.814E+00 -.182E+00 -.274E+00 -.818E+00 0.193E+00 0.416E-02 -.297E-02 -.241E-02 0.171E-04 0.549E-05 -.222E-04
-.819E+00 0.856E+00 0.456E-01 0.839E+00 -.864E+00 -.640E-01 0.166E-02 -.150E-02 0.640E-02 -.200E-04 0.533E-05 0.188E-04
-.253E+00 0.910E+00 0.175E+00 0.267E+00 -.915E+00 -.186E+00 -.390E-02 -.224E-02 0.256E-02 -.211E-04 0.103E-04 0.204E-04
0.789E+00 0.950E+00 -.439E-01 -.807E+00 -.959E+00 0.623E-01 -.138E-02 -.101E-02 -.629E-02 0.248E-04 0.667E-05 -.218E-04
0.316E+02 -.115E+02 0.130E+02 -.312E+02 0.115E+02 -.130E+02 -.379E+00 0.205E+00 -.850E-01 -.694E-04 -.118E-04 -.164E-03
-.316E+02 0.142E+01 0.130E+02 0.312E+02 -.149E+01 -.129E+02 0.379E+00 0.453E-01 -.817E-01 0.677E-04 -.678E-05 -.165E-03
-.315E+02 0.305E+01 -.130E+02 0.311E+02 -.313E+01 0.129E+02 0.379E+00 0.420E-01 0.819E-01 0.673E-04 -.416E-05 0.165E-03
0.316E+02 -.178E+01 -.130E+02 -.312E+02 0.184E+01 0.129E+02 -.379E+00 -.392E-01 0.815E-01 -.659E-04 0.645E-05 0.167E-03
-----------------------------------------------------------------------------------------------
0.147E-02 -.655E-01 -.823E-02 0.355E-14 0.586E-13 0.249E-13 -.191E-02 0.656E-01 0.737E-02 0.166E-05 0.222E-04 0.407E-06
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.019974 -0.040688 -0.016911
2.07020 4.67217 2.03869 -0.024022 0.027663 -0.019397
5.65357 0.34851 1.49040 -0.051192 -0.079564 0.043722
5.09654 9.69285 5.01949 0.025454 0.042456 0.018989
5.65357 4.67217 1.49040 0.004625 -0.000754 -0.007796
5.09654 5.36919 5.01949 0.015113 -0.029837 0.011814
1.51317 9.69285 5.56779 0.022336 0.026713 -0.015495
2.07020 0.34851 2.03869 -0.014191 -0.047508 -0.008439
7.11856 2.51034 3.98833 0.009593 -0.040462 -0.011083
3.63155 7.53102 0.45924 -0.009483 0.030366 -0.011387
0.04818 7.53102 3.06986 -0.009427 0.029215 0.011346
3.53519 2.51034 6.59895 0.009219 -0.044676 0.011714
0.00000 0.00000 3.52909 -0.011050 -0.006619 0.008264
3.58337 0.00000 0.00000 0.021613 -0.009508 -0.011932
0.00000 5.02068 3.52909 0.010588 -0.007368 -0.008278
3.58337 5.02068 0.00000 -0.019610 -0.009819 0.012154
0.35256 2.45034 0.08055 0.017364 0.198317 -0.022044
3.23081 7.53102 3.60964 -0.016827 -0.028532 -0.014667
6.81418 7.53102 6.97764 -0.017053 -0.037463 0.014657
3.93593 2.51034 3.44855 0.016975 0.028068 0.014769
-----------------------------------------------------------------------------------
total drift: -0.000434 0.000131 -0.000859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7721116228 eV
energy without entropy= -127.7721116228 energy(sigma->0) = -127.77211162
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -650.26848581 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.56069847 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.16583659 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52668757 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.84384110 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.87713680 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89605764 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89521842 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89450912 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89594479 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89608393 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89626514 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89631180 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89629769 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89633838 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89636093 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.89633535 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -641.30305710 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.91527832 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.66114024 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.04622678 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.31650221 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.35929192 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36519796 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36646046 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36725658 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36721355 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36723141 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36726526 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36722407 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36727137 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36719146 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.36728125 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -649.03512405 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.78118175 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.45726066 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.74955151 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.03941863 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.06672796 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10690162 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11211987 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11227289 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11086708 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10973219 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.11007005 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10917297 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10973617 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10940760 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.10982862 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 = -11.81380335
---------------------------------------------------
free energy TOTEN = -11.81380335 eV
energy without entropy = -11.81380335
----------------------------------------- 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 = -13.42600960
---------------------------------------------------
free energy TOTEN = -13.42600960 eV
energy without entropy = -13.42600960
----------------------------------------- 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 = -13.48156870
---------------------------------------------------
free energy TOTEN = -13.48156870 eV
energy without entropy = -13.48156870
----------------------------------------- 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 = -13.48890858
---------------------------------------------------
free energy TOTEN = -13.48890858 eV
energy without entropy = -13.48890858
----------------------------------------- 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 = -13.49005120
---------------------------------------------------
free energy TOTEN = -13.49005120 eV
energy without entropy = -13.49005120
----------------------------------------- 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 = -13.49022704
---------------------------------------------------
free energy TOTEN = -13.49022704 eV
energy without entropy = -13.49022704
----------------------------------------- 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 = -13.49025825
---------------------------------------------------
free energy TOTEN = -13.49025825 eV
energy without entropy = -13.49025825
----------------------------------------- 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 = -13.49026470
---------------------------------------------------
free energy TOTEN = -13.49026470 eV
energy without entropy = -13.49026470
----------------------------------------- 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 = -13.49026656
---------------------------------------------------
free energy TOTEN = -13.49026656 eV
energy without entropy = -13.49026656
----------------------------------------- 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 = -13.49026700
---------------------------------------------------
free energy TOTEN = -13.49026700 eV
energy without entropy = -13.49026700
------------------------ 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 = -11.79489844
---------------------------------------------------
free energy TOTEN = -11.79489844 eV
energy without entropy = -11.79489844
----------------------------------------- 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 = -13.15505533
---------------------------------------------------
free energy TOTEN = -13.15505533 eV
energy without entropy = -13.15505533
----------------------------------------- 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 = -13.20215156
---------------------------------------------------
free energy TOTEN = -13.20215156 eV
energy without entropy = -13.20215156
----------------------------------------- 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 = -13.20886728
---------------------------------------------------
free energy TOTEN = -13.20886728 eV
energy without entropy = -13.20886728
----------------------------------------- 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 = -13.20981575
---------------------------------------------------
free energy TOTEN = -13.20981575 eV
energy without entropy = -13.20981575
----------------------------------------- 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 = -13.20998232
---------------------------------------------------
free energy TOTEN = -13.20998232 eV
energy without entropy = -13.20998232
----------------------------------------- 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 = -13.21001525
---------------------------------------------------
free energy TOTEN = -13.21001525 eV
energy without entropy = -13.21001525
----------------------------------------- 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 = -13.21002284
---------------------------------------------------
free energy TOTEN = -13.21002284 eV
energy without entropy = -13.21002284
----------------------------------------- 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 = -13.21002495
---------------------------------------------------
free energy TOTEN = -13.21002495 eV
energy without entropy = -13.21002495
----------------------------------------- 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 = -13.21002560
---------------------------------------------------
free energy TOTEN = -13.21002560 eV
energy without entropy = -13.21002560
----------------------------------------- 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 = -13.21002580
---------------------------------------------------
free energy TOTEN = -13.21002580 eV
energy without entropy = -13.21002580
----------------------------------------- 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 = -13.21002587
---------------------------------------------------
free energy TOTEN = -13.21002587 eV
energy without entropy = -13.21002587
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
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 = -13.21002589
---------------------------------------------------
free energy TOTEN = -13.21002589 eV
energy without entropy = -13.21002589
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
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 = -13.21002590
---------------------------------------------------
free energy TOTEN = -13.21002590 eV
energy without entropy = -13.21002590
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.006 26.420 -0.008
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 = -11.44476926
---------------------------------------------------
free energy TOTEN = -11.44476926 eV
energy without entropy = -11.44476926
----------------------------------------- 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 = -12.99584233
---------------------------------------------------
free energy TOTEN = -12.99584233 eV
energy without entropy = -12.99584233
----------------------------------------- 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 = -13.04847442
---------------------------------------------------
free energy TOTEN = -13.04847442 eV
energy without entropy = -13.04847442
----------------------------------------- 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 = -13.05517220
---------------------------------------------------
free energy TOTEN = -13.05517220 eV
energy without entropy = -13.05517220
----------------------------------------- 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 = -13.05619873
---------------------------------------------------
free energy TOTEN = -13.05619873 eV
energy without entropy = -13.05619873
----------------------------------------- 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 = -13.05635882
---------------------------------------------------
free energy TOTEN = -13.05635882 eV
energy without entropy = -13.05635882
----------------------------------------- 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 = -13.05638819
---------------------------------------------------
free energy TOTEN = -13.05638819 eV
energy without entropy = -13.05638819
----------------------------------------- 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 = -13.05639491
---------------------------------------------------
free energy TOTEN = -13.05639491 eV
energy without entropy = -13.05639491
----------------------------------------- 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 = -13.05639668
---------------------------------------------------
free energy TOTEN = -13.05639668 eV
energy without entropy = -13.05639668
----------------------------------------- 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 = -13.05639719
---------------------------------------------------
free energy TOTEN = -13.05639719 eV
energy without entropy = -13.05639719
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.000 -0.008 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)
------------------------------------------------------
10.611884 0.002304 0.000067
0.002304 10.412220 -0.003004
0.000083 -0.002986 10.302743
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.81380335
---------------------------------------------------
free energy TOTEN = -11.81380335 eV
energy without entropy = -11.81380335
----------------------------------------- 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 = -13.42600960
---------------------------------------------------
free energy TOTEN = -13.42600960 eV
energy without entropy = -13.42600960
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30149E+00 rms(broyden)= 0.30146E+00
rms(prec ) = 0.37818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7812
1.7812
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34560915
-V(xc)+E(xc) XCENC = 0.24846508
PAW double counting = 1.41085587 -1.41137208
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.46781888
---------------------------------------------------
free energy TOTEN = -12.56547916 eV
energy without entropy = -12.56547916
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10340E+00 rms(broyden)= 0.10333E+00
rms(prec ) = 0.12182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0143
1.6010 2.4275
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.07793972
-V(xc)+E(xc) XCENC = 0.91968033
PAW double counting = 4.64209799 -4.63982698
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.07307150
---------------------------------------------------
free energy TOTEN = -12.22905988 eV
energy without entropy = -12.22905988
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22733E-01 rms(broyden)= 0.22687E-01
rms(prec ) = 0.27342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6585
1.0067 1.7257 2.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.23583714
-V(xc)+E(xc) XCENC = 1.28895202
PAW double counting = 5.73053972 -5.72484964
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18172639
---------------------------------------------------
free energy TOTEN = -12.12292142 eV
energy without entropy = -12.12292142
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12954E-01 rms(broyden)= 0.12908E-01
rms(prec ) = 0.14790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7380
2.6934 0.9927 1.8219 1.4441
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27144867
-V(xc)+E(xc) XCENC = 1.33883286
PAW double counting = 5.58012335 -5.57446393
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.18255250
---------------------------------------------------
free energy TOTEN = -12.10950889 eV
energy without entropy = -12.10950889
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59483E-02 rms(broyden)= 0.59240E-02
rms(prec ) = 0.62472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7393
2.6509 2.4866 1.4957 1.1992 0.8640
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29997679
-V(xc)+E(xc) XCENC = 1.39630802
PAW double counting = 5.47540852 -5.46960798
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19530576
---------------------------------------------------
free energy TOTEN = -12.09317397 eV
energy without entropy = -12.09317397
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14223E-02 rms(broyden)= 0.13974E-02
rms(prec ) = 0.16080E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
2.9611 2.3850 1.5622 1.5622 1.0187 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30316386
-V(xc)+E(xc) XCENC = 1.40265694
PAW double counting = 5.35673275 -5.35106305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19770363
---------------------------------------------------
free energy TOTEN = -12.09254085 eV
energy without entropy = -12.09254085
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55150E-03 rms(broyden)= 0.54012E-03
rms(prec ) = 0.63229E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
3.1160 2.5328 1.7477 1.4098 1.1154 0.8292 0.8292
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544739
-V(xc)+E(xc) XCENC = 1.40686628
PAW double counting = 5.34109639 -5.33545053
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19938622
---------------------------------------------------
free energy TOTEN = -12.09232147 eV
energy without entropy = -12.09232147
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.44215E-03 rms(broyden)= 0.43890E-03
rms(prec ) = 0.46303E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6874
3.1568 2.5788 2.1827 1.4592 1.4592 0.9958 0.9958 0.6709
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30598375
-V(xc)+E(xc) XCENC = 1.40765243
PAW double counting = 5.33494164 -5.32930762
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19757403
---------------------------------------------------
free energy TOTEN = -12.09027133 eV
energy without entropy = -12.09027133
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13302E-03 rms(broyden)= 0.13017E-03
rms(prec ) = 0.14969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6973
3.4247 2.7204 2.3470 1.6842 1.4255 1.1640 0.9700 0.8886 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30590442
-V(xc)+E(xc) XCENC = 1.40762605
PAW double counting = 5.34159762 -5.33596620
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19930693
---------------------------------------------------
free energy TOTEN = -12.09195389 eV
energy without entropy = -12.09195389
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65761E-04 rms(broyden)= 0.64658E-04
rms(prec ) = 0.67277E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
3.3056 2.7124 2.5718 1.7213 1.4087 1.4087 0.9849 0.9317 0.8736 0.6476
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30580716
-V(xc)+E(xc) XCENC = 1.40766941
PAW double counting = 5.34299286 -5.33736158
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19814271
---------------------------------------------------
free energy TOTEN = -12.09064919 eV
energy without entropy = -12.09064919
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27652E-04 rms(broyden)= 0.27096E-04
rms(prec ) = 0.29763E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6517
3.5854 2.8340 2.4147 1.9556 1.5677 1.4175 1.1264 0.9487 0.9487 0.7418
0.6277
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578965
-V(xc)+E(xc) XCENC = 1.40761025
PAW double counting = 5.34449061 -5.33885854
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19724512
---------------------------------------------------
free energy TOTEN = -12.08979245 eV
energy without entropy = -12.08979245
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15904E-04 rms(broyden)= 0.15739E-04
rms(prec ) = 0.16307E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6659
3.8765 2.9005 2.6206 2.1192 1.5203 1.4773 1.1392 1.1392 0.9803 0.9338
0.6840 0.5999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30578383
-V(xc)+E(xc) XCENC = 1.40761659
PAW double counting = 5.34442366 -5.33879213
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19615921
---------------------------------------------------
free energy TOTEN = -12.08869493 eV
energy without entropy = -12.08869493
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12160E-04 rms(broyden)= 0.12119E-04
rms(prec ) = 0.12585E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6142
3.5827 2.9231 2.6735 2.2876 1.7343 1.3536 1.3536 1.1038 1.0042 0.9631
0.8168 0.6515 0.5364
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577968
-V(xc)+E(xc) XCENC = 1.40761563
PAW double counting = 5.34486534 -5.33923380
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19764869
---------------------------------------------------
free energy TOTEN = -12.09018121 eV
energy without entropy = -12.09018121
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48925E-05 rms(broyden)= 0.48752E-05
rms(prec ) = 0.52423E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5793
3.6548 2.9312 2.6526 2.3459 1.8442 1.4547 1.4547 1.1222 1.0700 0.9609
0.8907 0.6774 0.6099 0.4415
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577999
-V(xc)+E(xc) XCENC = 1.40760741
PAW double counting = 5.34473430 -5.33910286
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19884186
---------------------------------------------------
free energy TOTEN = -12.09138300 eV
energy without entropy = -12.09138300
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61467E-05 rms(broyden)= 0.61429E-05
rms(prec ) = 0.64354E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5762
3.9376 3.0167 2.7700 2.3381 2.0921 1.6415 1.4156 1.2470 1.0349 0.8936
0.8378 0.8378 0.6837 0.5952 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577957
-V(xc)+E(xc) XCENC = 1.40760823
PAW double counting = 5.34475695 -5.33912558
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19515637
---------------------------------------------------
free energy TOTEN = -12.08769633 eV
energy without entropy = -12.08769633
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20695E-05 rms(broyden)= 0.20654E-05
rms(prec ) = 0.21267E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5207
3.9278 3.0355 2.7513 2.2756 2.2264 1.6462 1.3972 1.2816 1.0437 0.9241
0.8636 0.8636 0.7368 0.6303 0.4886 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577917
-V(xc)+E(xc) XCENC = 1.40760949
PAW double counting = 5.34478372 -5.33915240
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19841915
---------------------------------------------------
free energy TOTEN = -12.09095752 eV
energy without entropy = -12.09095752
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56255E-05 rms(broyden)= 0.56246E-05
rms(prec ) = 0.57642E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5018
4.0746 3.1378 2.7745 2.3745 2.3745 1.6849 1.3617 1.3617 1.0219 0.9765
0.9765 0.9000 0.7075 0.6279 0.5069 0.4578 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577883
-V(xc)+E(xc) XCENC = 1.40760909
PAW double counting = 5.34477881 -5.33914750
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19874743
---------------------------------------------------
free energy TOTEN = -12.09128587 eV
energy without entropy = -12.09128587
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23562E-05 rms(broyden)= 0.23543E-05
rms(prec ) = 0.23700E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
4.1139 3.1617 2.7938 2.3481 2.2910 1.7063 1.3602 1.3602 0.9866 0.9866
0.9809 0.9809 0.7216 0.7216 0.7038 0.5923 0.3224 0.1836
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577835
-V(xc)+E(xc) XCENC = 1.40760911
PAW double counting = 5.34477580 -5.33914449
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19581096
---------------------------------------------------
free energy TOTEN = -12.08834889 eV
energy without entropy = -12.08834889
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52411E-05 rms(broyden)= 0.52404E-05
rms(prec ) = 0.53350E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4107
4.0667 3.1747 2.7874 2.4879 2.2566 1.6792 1.3583 1.3583 0.9653 0.9653
0.9709 0.9709 0.7057 0.7057 0.7414 0.6363 0.5186 0.2851 0.1695
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577830
-V(xc)+E(xc) XCENC = 1.40760899
PAW double counting = 5.34477073 -5.33913945
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19696771
---------------------------------------------------
free energy TOTEN = -12.08950574 eV
energy without entropy = -12.08950574
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29097E-05 rms(broyden)= 0.29085E-05
rms(prec ) = 0.29639E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
4.0910 3.1788 2.7881 2.4899 2.2584 1.6833 1.3633 1.3633 0.9701 0.9701
0.9718 0.9718 0.6873 0.6873 0.7362 0.6351 0.5123 0.0486 0.2847 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577828
-V(xc)+E(xc) XCENC = 1.40760893
PAW double counting = 5.34476493 -5.33913363
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19864329
---------------------------------------------------
free energy TOTEN = -12.09118133 eV
energy without entropy = -12.09118133
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51468E-05 rms(broyden)= 0.51461E-05
rms(prec ) = 0.52328E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
4.0726 3.1789 2.7817 2.5062 2.2423 1.6785 1.3644 1.3644 0.9800 0.9800
0.9677 0.9677 0.6920 0.6920 0.7517 0.6372 0.5078 0.0464 0.2658 0.1672
0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577828
-V(xc)+E(xc) XCENC = 1.40760896
PAW double counting = 5.34476540 -5.33913411
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19521324
---------------------------------------------------
free energy TOTEN = -12.08775126 eV
energy without entropy = -12.08775126
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30713E-05 rms(broyden)= 0.30702E-05
rms(prec ) = 0.30935E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2305
4.0868 3.1791 2.7834 2.5059 2.2425 1.6796 1.3643 1.3643 0.9844 0.9844
0.9577 0.9577 0.7076 0.7076 0.7473 0.6366 0.5084 0.2744 0.0341 0.0735
0.1529 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577828
-V(xc)+E(xc) XCENC = 1.40760891
PAW double counting = 5.34476216 -5.33913087
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19710962
---------------------------------------------------
free energy TOTEN = -12.08964769 eV
energy without entropy = -12.08964769
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51380E-05 rms(broyden)= 0.51373E-05
rms(prec ) = 0.52083E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1819
4.0779 3.1814 2.7823 2.5094 2.2331 1.6765 1.3609 1.3609 0.9798 0.9798
0.9615 0.9615 0.6933 0.6933 0.7549 0.6363 0.5005 0.2567 0.1301 0.1301
0.1417 0.1417 0.0407
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577828
-V(xc)+E(xc) XCENC = 1.40760897
PAW double counting = 5.34476263 -5.33913134
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19855796
---------------------------------------------------
free energy TOTEN = -12.09109597 eV
energy without entropy = -12.09109597
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32129E-05 rms(broyden)= 0.32120E-05
rms(prec ) = 0.32329E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
4.0958 3.1820 2.7772 2.5057 2.2728 1.6824 1.3679 1.3679 1.0166 1.0166
0.9384 0.9384 0.7601 0.6504 0.6504 0.6436 0.5422 0.3101 0.3101 0.3042
0.0387 0.0745 0.1805 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577828
-V(xc)+E(xc) XCENC = 1.40760894
PAW double counting = 5.34476143 -5.33913013
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19690098
---------------------------------------------------
free energy TOTEN = -12.08943902 eV
energy without entropy = -12.08943902
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51633E-05 rms(broyden)= 0.51626E-05
rms(prec ) = 0.52305E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1133
4.0912 3.1815 2.7752 2.5060 2.2775 1.6819 1.3687 1.3687 1.0220 1.0220
0.9367 0.9367 0.7635 0.6445 0.6291 0.6291 0.5443 0.3356 0.3356 0.3049
0.0383 0.0448 0.0768 0.1397 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577822
-V(xc)+E(xc) XCENC = 1.40760896
PAW double counting = 5.34476205 -5.33913077
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19477521
---------------------------------------------------
free energy TOTEN = -12.08731318 eV
energy without entropy = -12.08731318
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.33417E-05 rms(broyden)= 0.33406E-05
rms(prec ) = 0.33704E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1070
4.1538 3.1865 2.7995 2.5041 2.2493 1.7058 1.3829 1.3829 1.0193 1.0193
0.9408 0.9408 0.7713 0.7713 0.7583 0.6325 0.5088 0.5088 0.5052 0.2707
0.1784 0.1784 0.0386 0.0710 0.1522 0.1522
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577822
-V(xc)+E(xc) XCENC = 1.40760895
PAW double counting = 5.34476173 -5.33913044
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19819388
---------------------------------------------------
free energy TOTEN = -12.09073186 eV
energy without entropy = -12.09073186
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51138E-05 rms(broyden)= 0.51132E-05
rms(prec ) = 0.51648E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
4.1725 3.1849 2.8033 2.5159 2.2653 1.7193 1.4053 1.4053 1.0528 1.0528
0.9403 0.9403 0.8456 0.8456 0.7370 0.6368 0.5706 0.5706 0.5245 0.2965
0.2066 0.2066 0.0386 0.0697 0.1943 0.1216 0.1397
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577821
-V(xc)+E(xc) XCENC = 1.40760904
PAW double counting = 5.34475847 -5.33912719
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19877837
---------------------------------------------------
free energy TOTEN = -12.09131626 eV
energy without entropy = -12.09131626
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35691E-05 rms(broyden)= 0.35682E-05
rms(prec ) = 0.35852E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
4.2323 3.2033 2.8087 2.4439 2.4439 1.7391 1.4353 1.4353 1.0804 1.0804
0.9372 0.9372 0.9159 0.9159 0.5970 0.5970 0.7181 0.6413 0.5535 0.3561
0.2125 0.2125 0.2881 0.0386 0.0697 0.1330 0.1330 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577823
-V(xc)+E(xc) XCENC = 1.40760909
PAW double counting = 5.34475566 -5.33912437
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19630746
---------------------------------------------------
free energy TOTEN = -12.08884531 eV
energy without entropy = -12.08884531
----------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50408E-05 rms(broyden)= 0.50402E-05
rms(prec ) = 0.50838E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
4.2550 3.2014 2.8232 2.4243 2.4243 1.7590 1.4396 1.4396 1.1056 1.1056
0.9509 0.9509 0.5867 0.5867 0.7914 0.7914 0.7011 0.6235 0.6235 0.5947
0.3427 0.2140 0.2140 0.0386 0.0697 0.1247 0.1402 0.2058 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577822
-V(xc)+E(xc) XCENC = 1.40760912
PAW double counting = 5.34475421 -5.33912293
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19650108
---------------------------------------------------
free energy TOTEN = -12.08903889 eV
energy without entropy = -12.08903889
----------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37153E-05 rms(broyden)= 0.37145E-05
rms(prec ) = 0.37296E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0469
4.3036 3.1693 2.7934 2.4259 2.4259 1.7747 1.4128 1.4128 1.0313 1.0313
1.0679 1.0679 0.9312 0.9312 0.5704 0.5704 0.7041 0.6242 0.5695 0.5695
0.4975 0.2131 0.2131 0.3108 0.0386 0.0697 0.1232 0.1411 0.2184 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577826
-V(xc)+E(xc) XCENC = 1.40760915
PAW double counting = 5.34475214 -5.33912085
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19901697
---------------------------------------------------
free energy TOTEN = -12.09155479 eV
energy without entropy = -12.09155479
----------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50259E-05 rms(broyden)= 0.50253E-05
rms(prec ) = 0.50627E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
4.3589 3.1600 2.7858 2.4681 2.4681 1.7670 1.4127 1.4127 1.1543 1.1543
1.0592 1.0592 0.9226 0.9226 0.5670 0.5670 0.6978 0.6246 0.5887 0.5887
0.5128 0.3425 0.3425 0.2136 0.2136 0.0386 0.0697 0.2258 0.1220 0.1422
0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577828
-V(xc)+E(xc) XCENC = 1.40760921
PAW double counting = 5.34475206 -5.33912077
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19765482
---------------------------------------------------
free energy TOTEN = -12.09019260 eV
energy without entropy = -12.09019260
----------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41161E-05 rms(broyden)= 0.41153E-05
rms(prec ) = 0.42548E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
4.4240 3.1718 2.8119 2.4730 2.4730 1.7633 1.4162 1.4162 1.2941 1.2941
1.0588 1.0588 0.9160 0.9160 0.7003 0.5646 0.5646 0.6250 0.5563 0.5563
0.4650 0.3901 0.3901 0.2147 0.2147 0.0386 0.0697 0.2324 0.1041 0.1320
0.1320 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577829
-V(xc)+E(xc) XCENC = 1.40760924
PAW double counting = 5.34475092 -5.33911963
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19500182
---------------------------------------------------
free energy TOTEN = -12.08753957 eV
energy without entropy = -12.08753957
----------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50429E-05 rms(broyden)= 0.50422E-05
rms(prec ) = 0.50925E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
4.4285 3.1739 2.8168 2.4751 2.4751 1.7623 1.4159 1.4159 1.3066 1.3066
1.0578 1.0578 0.9153 0.9153 0.5660 0.5660 0.7009 0.6246 0.5594 0.5594
0.4411 0.4014 0.4014 0.2147 0.2147 0.2238 0.0386 0.0610 0.0697 0.1725
0.1405 0.1233 0.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577833
-V(xc)+E(xc) XCENC = 1.40760926
PAW double counting = 5.34474975 -5.33911848
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19700763
---------------------------------------------------
free energy TOTEN = -12.08954542 eV
energy without entropy = -12.08954542
----------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38993E-05 rms(broyden)= 0.38986E-05
rms(prec ) = 0.39104E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9844
4.4280 3.1801 2.7892 2.4628 2.4628 1.7953 1.4438 1.4438 1.2268 1.2268
1.0787 1.0787 0.8863 0.8863 0.7086 0.7086 0.5791 0.5791 0.6802 0.5800
0.5459 0.5459 0.3389 0.2202 0.2202 0.2139 0.2139 0.2782 0.0386 0.1960
0.0697 0.1321 0.1321 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577834
-V(xc)+E(xc) XCENC = 1.40760925
PAW double counting = 5.34474866 -5.33911736
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19928395
---------------------------------------------------
free energy TOTEN = -12.09182174 eV
energy without entropy = -12.09182174
----------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49232E-05 rms(broyden)= 0.49226E-05
rms(prec ) = 0.49497E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
4.5626 3.2205 2.8560 2.5306 2.3291 1.7727 1.3765 1.3765 1.3803 1.3803
1.0502 1.0502 0.8024 0.8024 0.8694 0.8694 0.5842 0.5842 0.6703 0.5827
0.5252 0.5252 0.2803 0.2803 0.3177 0.2191 0.2191 0.2474 0.2474 0.0386
0.2022 0.0697 0.1320 0.1320 0.0989
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577831
-V(xc)+E(xc) XCENC = 1.40760920
PAW double counting = 5.34474600 -5.33911471
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19544591
---------------------------------------------------
free energy TOTEN = -12.08798373 eV
energy without entropy = -12.08798373
----------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40892E-05 rms(broyden)= 0.40885E-05
rms(prec ) = 0.41161E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
4.6171 3.1938 2.8207 2.4998 2.3029 1.7817 1.6984 1.6984 1.3124 1.3124
1.0368 1.0368 0.8436 0.8436 0.8625 0.8625 0.5832 0.5832 0.6729 0.5911
0.5391 0.5391 0.3915 0.3915 0.3319 0.2179 0.2179 0.2053 0.2053 0.0386
0.0697 0.2165 0.1953 0.0984 0.1321 0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577832
-V(xc)+E(xc) XCENC = 1.40760925
PAW double counting = 5.34474464 -5.33911335
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19714812
---------------------------------------------------
free energy TOTEN = -12.08968589 eV
energy without entropy = -12.08968589
----------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48646E-05 rms(broyden)= 0.48640E-05
rms(prec ) = 0.48924E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9682
4.6496 3.1659 2.8063 2.5504 2.3083 1.8114 1.8114 1.7560 1.3315 1.3315
0.8874 0.8874 1.0293 1.0293 0.8785 0.8785 0.5800 0.5800 0.6746 0.6011
0.5136 0.5136 0.4406 0.4019 0.4019 0.2188 0.2188 0.2871 0.2118 0.2118
0.1915 0.1915 0.0386 0.1322 0.1322 0.0982 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577834
-V(xc)+E(xc) XCENC = 1.40760925
PAW double counting = 5.34474307 -5.33911179
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19854745
---------------------------------------------------
free energy TOTEN = -12.09108526 eV
energy without entropy = -12.09108526
----------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.41469E-05 rms(broyden)= 0.41463E-05
rms(prec ) = 0.41571E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9714
4.6578 3.1386 2.7309 2.5934 2.1822 2.0676 2.0676 1.7747 1.3301 1.3301
1.0677 1.0677 0.9037 0.9037 0.8815 0.8815 0.5773 0.5773 0.6369 0.6369
0.6747 0.6149 0.5252 0.3797 0.3797 0.3277 0.2192 0.2192 0.2139 0.2139
0.2961 0.0386 0.0697 0.0982 0.1323 0.1323 0.1752 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577834
-V(xc)+E(xc) XCENC = 1.40760928
PAW double counting = 5.34474210 -5.33911083
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19601424
---------------------------------------------------
free energy TOTEN = -12.08855203 eV
energy without entropy = -12.08855203
----------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48275E-05 rms(broyden)= 0.48270E-05
rms(prec ) = 0.48567E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9631
4.6744 3.1112 2.6817 2.6817 2.3109 2.3109 1.7816 1.7816 1.2956 1.2956
0.9310 0.9310 1.0759 1.0759 0.8977 0.5765 0.5765 0.8162 0.6872 0.6872
0.6571 0.5963 0.5963 0.5592 0.3424 0.3424 0.3224 0.2188 0.2188 0.2118
0.2118 0.2732 0.0386 0.1971 0.1604 0.1325 0.1325 0.0981 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577832
-V(xc)+E(xc) XCENC = 1.40760926
PAW double counting = 5.34474078 -5.33910950
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19726744
---------------------------------------------------
free energy TOTEN = -12.08980522 eV
energy without entropy = -12.08980522
----------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.42889E-05 rms(broyden)= 0.42883E-05
rms(prec ) = 0.43235E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9506
4.7355 3.0938 2.6537 2.6537 2.5272 2.5272 1.7037 1.7037 0.9567 0.9567
1.2425 1.2425 1.1227 1.1227 0.8813 0.8573 0.5764 0.5764 0.6631 0.6389
0.6389 0.5798 0.5662 0.5662 0.3706 0.3706 0.3680 0.2188 0.2188 0.2116
0.2116 0.0386 0.0697 0.2673 0.0981 0.1333 0.1333 0.1408 0.1923 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577835
-V(xc)+E(xc) XCENC = 1.40760927
PAW double counting = 5.34473892 -5.33910763
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19779917
---------------------------------------------------
free energy TOTEN = -12.09033695 eV
energy without entropy = -12.09033695
----------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47408E-05 rms(broyden)= 0.47403E-05
rms(prec ) = 0.47645E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
4.7292 3.1039 2.6903 2.6903 2.4503 2.4503 1.7114 1.7114 0.9962 0.9962
1.2436 1.2436 1.0883 1.0883 0.8665 0.8665 0.5768 0.5768 0.6366 0.6366
0.6522 0.5993 0.5993 0.5220 0.3845 0.3845 0.2189 0.2189 0.2374 0.2374
0.2127 0.2127 0.3063 0.2791 0.0386 0.0697 0.0981 0.1329 0.1329 0.1469
0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30577835
-V(xc)+E(xc) XCENC = 1.40760926
PAW double counting = 5.34473840 -5.33910713
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.19603306
---------------------------------------------------
free energy TOTEN = -12.08857087 eV
energy without entropy = -12.08857087
------------------------ 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)
-----------------------------------------------------------------------------
-0.00527 0.05452 -0.00092 ( -0.00006 -0.00122 -0.00009)
0.05450 0.00281 -0.04399 ( -0.00122 0.00008 0.00062)
-0.00094 -0.04399 0.00192 ( -0.00009 0.00062 0.00018)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
-0.00017 0.00172 -0.00003
0.00172 0.00009 -0.00139
-0.00003 -0.00139 0.00006
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.41691 0.05920 -2.14895 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 -4.42058 0.05353 2.14878 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -4.38241 -0.05619 -2.09633 ( 0.82163 6.00000)
5.09654 9.69285 5.01949 -4.39668 -0.05167 2.12950 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -4.41727 0.04168 -2.16288 ( 0.82149 6.00000)
5.09654 5.36919 5.01949 -4.40178 0.04571 2.12974 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.38236 -0.03801 -2.11051 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -4.37963 -0.04518 2.11113 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 -1.96115 -0.00401 -0.20281 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 -1.96136 -0.00610 0.20291 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 -1.96144 0.00594 -0.20264 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -1.96018 -0.00182 0.20274 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 7.98099 -0.03447 0.64011 ( -0.29220 12.00000)
3.58337 0.00000 0.00000 8.00921 -0.04261 -0.67404 ( -0.29219 12.00000)
0.00000 5.02068 3.52909 8.07920 0.03994 0.69104 ( -0.29199 12.00000)
3.58337 5.02068 0.00000 8.05066 0.03089 -0.65761 ( -0.29199 12.00000)
0.35256 2.45034 0.08055 2.69303 0.00733 -0.20594 ( 1.67384 10.00000)
3.23081 7.53102 3.60964 2.69319 -0.00005 0.20530 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 2.69324 -0.00001 -0.20537 ( 1.67363 10.00000)
3.93593 2.51034 3.44855 2.69302 -0.00436 0.20579 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14919 -0.00026 -0.00006
--------------------------------------------------------------------------------------------------------
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 = -11.79489844
---------------------------------------------------
free energy TOTEN = -11.79489844 eV
energy without entropy = -11.79489844
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60300E+00 rms(broyden)= 0.60245E+00
rms(prec ) = 0.79483E+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 = -13.15505533
---------------------------------------------------
free energy TOTEN = -13.15505533 eV
energy without entropy = -13.15505533
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30165E+00 rms(broyden)= 0.30156E+00
rms(prec ) = 0.37808E+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 = -0.35145877
-V(xc)+E(xc) XCENC = 0.24888869
PAW double counting = 1.40067065 -1.40127846
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.14926549
---------------------------------------------------
free energy TOTEN = -12.25244339 eV
energy without entropy = -12.25244339
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10510E+00 rms(broyden)= 0.10499E+00
rms(prec ) = 0.12356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8946
1.5243 2.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06585500
-V(xc)+E(xc) XCENC = 0.90046780
PAW double counting = 4.65867592 -4.65652327
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.74302076
---------------------------------------------------
free energy TOTEN = -11.90625531 eV
energy without entropy = -11.90625531
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28067E-01 rms(broyden)= 0.27993E-01
rms(prec ) = 0.32994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6566
1.1145 1.7363 2.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22451894
-V(xc)+E(xc) XCENC = 1.24205324
PAW double counting = 5.77182445 -5.76662156
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82941000
---------------------------------------------------
free energy TOTEN = -11.80667282 eV
energy without entropy = -11.80667282
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14128E-01 rms(broyden)= 0.14067E-01
rms(prec ) = 0.15946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7526
2.6868 1.0977 1.3492 1.8765
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27141508
-V(xc)+E(xc) XCENC = 1.32473852
PAW double counting = 5.63989677 -5.63439948
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.84270691
---------------------------------------------------
free energy TOTEN = -11.78388619 eV
energy without entropy = -11.78388619
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61127E-02 rms(broyden)= 0.60833E-02
rms(prec ) = 0.64093E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7440
2.5796 2.5796 1.5181 1.1349 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30091650
-V(xc)+E(xc) XCENC = 1.38671576
PAW double counting = 5.48247678 -5.47678816
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85768662
---------------------------------------------------
free energy TOTEN = -11.76619874 eV
energy without entropy = -11.76619874
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14026E-02 rms(broyden)= 0.13677E-02
rms(prec ) = 0.15941E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
3.0111 2.3495 1.6412 1.4756 1.0549 0.8216
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30533451
-V(xc)+E(xc) XCENC = 1.39289362
PAW double counting = 5.34769625 -5.34213884
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85799017
---------------------------------------------------
free energy TOTEN = -11.76487364 eV
energy without entropy = -11.76487364
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.56524E-03 rms(broyden)= 0.55074E-03
rms(prec ) = 0.61235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7411
3.2721 2.6492 1.8128 1.3251 1.3251 0.9171 0.8864
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30769731
-V(xc)+E(xc) XCENC = 1.39777645
PAW double counting = 5.33863420 -5.33307933
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85904774
---------------------------------------------------
free energy TOTEN = -11.76341373 eV
energy without entropy = -11.76341373
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.76580E-03 rms(broyden)= 0.76323E-03
rms(prec ) = 0.81371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
3.1434 2.6661 2.1962 1.4877 1.4877 1.0373 0.9749 0.6992
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30821864
-V(xc)+E(xc) XCENC = 1.39820512
PAW double counting = 5.32388458 -5.31835279
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85886252
---------------------------------------------------
free energy TOTEN = -11.76334425 eV
energy without entropy = -11.76334425
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21360E-03 rms(broyden)= 0.21114E-03
rms(prec ) = 0.22912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6799
3.4836 2.7285 2.3321 1.5786 1.4819 1.0559 0.9894 0.7345 0.7345
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30788987
-V(xc)+E(xc) XCENC = 1.39799797
PAW double counting = 5.33590371 -5.33036315
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85904448
---------------------------------------------------
free energy TOTEN = -11.76339582 eV
energy without entropy = -11.76339582
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21277E-03 rms(broyden)= 0.21229E-03
rms(prec ) = 0.22172E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7199
3.7734 2.8337 2.4619 1.6668 1.6668 1.1550 1.1550 0.9198 0.9198 0.6471
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30787996
-V(xc)+E(xc) XCENC = 1.39814107
PAW double counting = 5.33724285 -5.33170210
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85916314
---------------------------------------------------
free energy TOTEN = -11.76336129 eV
energy without entropy = -11.76336129
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38004E-04 rms(broyden)= 0.37382E-04
rms(prec ) = 0.43900E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6817
3.3597 2.8248 2.6969 1.7679 1.7679 1.4150 1.2028 1.0088 1.0088 0.8115
0.6351
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30780465
-V(xc)+E(xc) XCENC = 1.39806561
PAW double counting = 5.34150912 -5.33596718
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85918265
---------------------------------------------------
free energy TOTEN = -11.76337976 eV
energy without entropy = -11.76337976
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34772E-04 rms(broyden)= 0.34629E-04
rms(prec ) = 0.36106E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5581
3.4026 2.8309 2.6924 1.7878 1.7878 1.4032 1.2122 1.0086 1.0086 0.8119
0.6364 0.1150
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775406
-V(xc)+E(xc) XCENC = 1.39802461
PAW double counting = 5.34245396 -5.33691139
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85920367
---------------------------------------------------
free energy TOTEN = -11.76339056 eV
energy without entropy = -11.76339056
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24307E-04 rms(broyden)= 0.24264E-04
rms(prec ) = 0.25822E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5388
3.7203 2.9521 2.5856 1.9808 1.6601 1.4365 1.1858 1.0502 1.0502 0.7659
0.6313 0.6313 0.3543
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775462
-V(xc)+E(xc) XCENC = 1.39802834
PAW double counting = 5.34259666 -5.33705417
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85920590
---------------------------------------------------
free energy TOTEN = -11.76338969 eV
energy without entropy = -11.76338969
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16467E-04 rms(broyden)= 0.16455E-04
rms(prec ) = 0.17120E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6020
4.0527 3.0137 2.6702 2.1022 1.7532 1.7532 1.2803 1.2803 1.0205 0.9354
0.8485 0.8485 0.6350 0.2338
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774884
-V(xc)+E(xc) XCENC = 1.39803265
PAW double counting = 5.34282134 -5.33727909
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921519
---------------------------------------------------
free energy TOTEN = -11.76338913 eV
energy without entropy = -11.76338913
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.52903E-05 rms(broyden)= 0.52822E-05
rms(prec ) = 0.66865E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5657
3.8767 2.9095 2.6202 2.6202 2.0104 1.5330 1.3922 1.2672 0.9606 0.9606
0.8396 0.8396 0.7851 0.6349 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774239
-V(xc)+E(xc) XCENC = 1.39803646
PAW double counting = 5.34302734 -5.33748535
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85922484
---------------------------------------------------
free energy TOTEN = -11.76338878 eV
energy without entropy = -11.76338878
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10997E-04 rms(broyden)= 0.10996E-04
rms(prec ) = 0.11219E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
3.9889 3.0175 2.7017 2.3137 2.0237 1.6459 1.3586 1.3586 1.0382 0.9600
0.9600 0.8632 0.8632 0.6869 0.5546 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774891
-V(xc)+E(xc) XCENC = 1.39803837
PAW double counting = 5.34292919 -5.33738727
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921893
---------------------------------------------------
free energy TOTEN = -11.76338755 eV
energy without entropy = -11.76338755
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28829E-05 rms(broyden)= 0.28794E-05
rms(prec ) = 0.33947E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4997
3.8878 2.9594 2.8709 2.5018 2.0942 1.6423 1.3732 1.3732 1.0922 0.9594
0.9594 0.8972 0.8972 0.7850 0.6287 0.3415 0.2313
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774839
-V(xc)+E(xc) XCENC = 1.39803790
PAW double counting = 5.34295378 -5.33741186
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921937
---------------------------------------------------
free energy TOTEN = -11.76338795 eV
energy without entropy = -11.76338795
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11121E-04 rms(broyden)= 0.11120E-04
rms(prec ) = 0.11322E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
3.9205 3.0030 2.8634 2.3169 2.3169 1.6511 1.4365 1.4365 1.1128 0.9528
0.9528 0.9196 0.9196 0.7817 0.6177 0.6177 0.2531 0.2252
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30774999
-V(xc)+E(xc) XCENC = 1.39803831
PAW double counting = 5.34293074 -5.33738883
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921769
---------------------------------------------------
free energy TOTEN = -11.76338746 eV
energy without entropy = -11.76338746
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29168E-05 rms(broyden)= 0.29140E-05
rms(prec ) = 0.30976E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
3.9527 2.9380 2.9380 2.5198 2.2396 1.6915 1.4103 1.4103 1.1217 0.9138
0.9138 0.9538 0.9538 0.7736 0.7736 0.6929 0.5320 0.2338 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775048
-V(xc)+E(xc) XCENC = 1.39803856
PAW double counting = 5.34294035 -5.33739844
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921762
---------------------------------------------------
free energy TOTEN = -11.76338763 eV
energy without entropy = -11.76338763
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10940E-04 rms(broyden)= 0.10939E-04
rms(prec ) = 0.11124E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
3.9382 2.9472 2.9472 2.3792 2.3792 1.7033 1.4253 1.4253 1.0203 1.0203
1.1179 0.9334 0.9334 0.8049 0.8049 0.7221 0.5942 0.3299 0.1707 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775047
-V(xc)+E(xc) XCENC = 1.39803867
PAW double counting = 5.34294076 -5.33739885
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921748
---------------------------------------------------
free energy TOTEN = -11.76338737 eV
energy without entropy = -11.76338737
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31126E-05 rms(broyden)= 0.31099E-05
rms(prec ) = 0.32391E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
3.9535 2.9707 2.9707 2.5484 2.2665 1.7063 1.4060 1.4060 1.2195 1.2195
1.1304 0.9350 0.9350 0.8126 0.8126 0.7027 0.5739 0.5739 0.1622 0.3088
0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775078
-V(xc)+E(xc) XCENC = 1.39803877
PAW double counting = 5.34294685 -5.33740493
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921748
---------------------------------------------------
free energy TOTEN = -11.76338757 eV
energy without entropy = -11.76338757
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10691E-04 rms(broyden)= 0.10691E-04
rms(prec ) = 0.10854E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
4.0016 2.9771 2.9771 2.5680 2.2396 1.7016 1.3880 1.3880 1.4093 1.4093
1.1455 0.9294 0.9294 0.8269 0.8269 0.7082 0.5564 0.5407 0.5407 0.1547
0.2285 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775068
-V(xc)+E(xc) XCENC = 1.39803882
PAW double counting = 5.34295152 -5.33740959
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921742
---------------------------------------------------
free energy TOTEN = -11.76338735 eV
energy without entropy = -11.76338735
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32275E-05 rms(broyden)= 0.32249E-05
rms(prec ) = 0.33197E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
3.9602 3.0295 3.0295 2.5920 2.2622 1.6962 1.4647 1.4647 1.3448 1.3448
1.1718 0.9258 0.9258 0.8330 0.8330 0.7301 0.7301 0.6664 0.4908 0.4908
0.1521 0.2236 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775099
-V(xc)+E(xc) XCENC = 1.39803900
PAW double counting = 5.34296217 -5.33742025
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921749
---------------------------------------------------
free energy TOTEN = -11.76338757 eV
energy without entropy = -11.76338757
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10313E-04 rms(broyden)= 0.10312E-04
rms(prec ) = 0.10454E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3205
3.9687 3.0598 3.0598 2.6244 2.2649 1.6920 1.4198 1.4198 1.4666 1.4666
1.2062 0.9109 0.9109 0.9388 0.9388 0.8271 0.8271 0.6641 0.5438 0.5438
0.3539 0.1490 0.2032 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775096
-V(xc)+E(xc) XCENC = 1.39803893
PAW double counting = 5.34296630 -5.33742436
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921719
---------------------------------------------------
free energy TOTEN = -11.76338729 eV
energy without entropy = -11.76338729
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34376E-05 rms(broyden)= 0.34351E-05
rms(prec ) = 0.34969E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
4.0144 3.0151 3.0151 2.6021 2.2895 1.5700 1.5700 1.6370 1.6370 1.3941
1.2380 0.9990 0.9990 0.9353 0.9353 0.8430 0.8430 0.6634 0.5460 0.5460
0.4792 0.3119 0.1482 0.2324 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775117
-V(xc)+E(xc) XCENC = 1.39803908
PAW double counting = 5.34297648 -5.33743455
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921732
---------------------------------------------------
free energy TOTEN = -11.76338748 eV
energy without entropy = -11.76338748
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.98561E-05 rms(broyden)= 0.98553E-05
rms(prec ) = 0.99764E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
4.0396 3.0250 3.0250 2.6336 2.2180 1.6568 1.6568 1.6035 1.6035 1.3168
1.3168 1.0169 1.0169 0.9359 0.9359 0.8489 0.8489 0.6580 0.5376 0.5376
0.4008 0.4008 0.1471 0.1835 0.2306 0.2614
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775118
-V(xc)+E(xc) XCENC = 1.39803914
PAW double counting = 5.34298518 -5.33744326
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921713
---------------------------------------------------
free energy TOTEN = -11.76338725 eV
energy without entropy = -11.76338725
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36772E-05 rms(broyden)= 0.36749E-05
rms(prec ) = 0.37172E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2613
4.0423 3.1036 3.1036 2.6403 2.1029 1.8790 1.8790 1.5542 1.5542 1.3164
1.3164 0.9738 0.9738 0.9417 0.9417 0.8451 0.8451 0.6599 0.5791 0.5791
0.4840 0.4840 0.4393 0.1472 0.1840 0.2305 0.2551
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775129
-V(xc)+E(xc) XCENC = 1.39803921
PAW double counting = 5.34299343 -5.33745150
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921728
---------------------------------------------------
free energy TOTEN = -11.76338742 eV
energy without entropy = -11.76338742
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.94842E-05 rms(broyden)= 0.94833E-05
rms(prec ) = 0.95870E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2468
4.0075 3.1295 3.1295 2.5843 2.1673 1.9832 1.9832 1.5836 1.5836 1.3075
1.3075 0.9715 0.9715 0.9453 0.9453 0.8440 0.8440 0.6983 0.6983 0.6604
0.4999 0.4709 0.4709 0.3457 0.1467 0.1749 0.2201 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775128
-V(xc)+E(xc) XCENC = 1.39803922
PAW double counting = 5.34300085 -5.33745891
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921710
---------------------------------------------------
free energy TOTEN = -11.76338722 eV
energy without entropy = -11.76338722
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.40021E-05 rms(broyden)= 0.40000E-05
rms(prec ) = 0.40286E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2331
4.0746 3.1017 3.1017 2.6295 2.1599 2.1599 2.1031 1.5249 1.5249 1.2954
1.2954 0.9589 0.9589 0.7962 0.7962 0.9378 0.9378 0.8541 0.8541 0.6577
0.4998 0.4998 0.4548 0.4548 0.3551 0.1467 0.1743 0.2186 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775137
-V(xc)+E(xc) XCENC = 1.39803929
PAW double counting = 5.34300872 -5.33746678
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921722
---------------------------------------------------
free energy TOTEN = -11.76338736 eV
energy without entropy = -11.76338736
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.91494E-05 rms(broyden)= 0.91485E-05
rms(prec ) = 0.92375E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
4.1229 3.1549 3.1549 2.6250 2.1519 2.1519 2.1304 1.5228 1.5228 1.2768
1.2768 0.9238 0.9238 0.9713 0.9713 0.9265 0.9265 0.8669 0.8669 0.6553
0.5463 0.5463 0.4341 0.4209 0.4209 0.1466 0.1703 0.2076 0.2326 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775131
-V(xc)+E(xc) XCENC = 1.39803928
PAW double counting = 5.34301644 -5.33747450
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921706
---------------------------------------------------
free energy TOTEN = -11.76338714 eV
energy without entropy = -11.76338714
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.43139E-05 rms(broyden)= 0.43120E-05
rms(prec ) = 0.43318E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
4.0957 3.1286 3.1286 2.6421 2.3263 2.3263 2.1138 1.5251 1.5251 1.0735
1.0735 1.3067 1.3067 0.9731 0.9731 0.9319 0.9319 0.8645 0.8645 0.6543
0.5603 0.5603 0.4806 0.4806 0.4551 0.4356 0.1466 0.1708 0.2088 0.2327
0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775143
-V(xc)+E(xc) XCENC = 1.39803936
PAW double counting = 5.34302393 -5.33748198
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921725
---------------------------------------------------
free energy TOTEN = -11.76338737 eV
energy without entropy = -11.76338737
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.88639E-05 rms(broyden)= 0.88630E-05
rms(prec ) = 0.89378E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
4.1239 3.1851 3.1851 2.6230 2.4500 2.4500 2.1322 1.1980 1.1980 1.5212
1.5212 1.2579 1.2579 0.9790 0.9790 0.9031 0.9031 0.8857 0.8857 0.6491
0.6491 0.6561 0.5006 0.5006 0.4494 0.4494 0.3832 0.1466 0.1694 0.2024
0.2315 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775136
-V(xc)+E(xc) XCENC = 1.39803931
PAW double counting = 5.34302897 -5.33748702
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921706
---------------------------------------------------
free energy TOTEN = -11.76338716 eV
energy without entropy = -11.76338716
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.46438E-05 rms(broyden)= 0.46420E-05
rms(prec ) = 0.46564E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1917
4.1443 3.2446 3.2446 2.6165 2.3851 2.3851 2.1648 1.2358 1.2358 1.5255
1.5255 1.2417 1.2417 1.0277 1.0277 0.9004 0.9004 0.8782 0.8782 0.6625
0.6625 0.6568 0.5045 0.5045 0.4524 0.3985 0.3985 0.1466 0.1693 0.2999
0.2000 0.2291 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775147
-V(xc)+E(xc) XCENC = 1.39803941
PAW double counting = 5.34303693 -5.33749499
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921723
---------------------------------------------------
free energy TOTEN = -11.76338734 eV
energy without entropy = -11.76338734
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.85627E-05 rms(broyden)= 0.85617E-05
rms(prec ) = 0.86255E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
4.1115 3.2973 3.2973 2.6233 2.3393 2.3393 2.1744 1.3162 1.3162 1.5193
1.5193 1.2452 1.2452 1.0901 1.0901 0.9040 0.9040 0.8699 0.8699 0.6577
0.6577 0.6552 0.5218 0.5218 0.4599 0.4599 0.4544 0.4544 0.1466 0.1690
0.1984 0.2289 0.2389 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775142
-V(xc)+E(xc) XCENC = 1.39803940
PAW double counting = 5.34304162 -5.33749968
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921701
---------------------------------------------------
free energy TOTEN = -11.76338709 eV
energy without entropy = -11.76338709
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49264E-05 rms(broyden)= 0.49248E-05
rms(prec ) = 0.49364E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
4.1349 3.2541 3.2541 2.5171 2.5171 2.6238 2.1890 1.3206 1.3206 1.5281
1.5281 1.2451 1.2451 1.0769 1.0769 0.9000 0.9000 0.8720 0.8720 0.7152
0.7152 0.6564 0.6144 0.6144 0.4843 0.4843 0.4429 0.4429 0.4312 0.1466
0.1687 0.1932 0.2187 0.2335 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775146
-V(xc)+E(xc) XCENC = 1.39803940
PAW double counting = 5.34304659 -5.33750464
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921724
---------------------------------------------------
free energy TOTEN = -11.76338735 eV
energy without entropy = -11.76338735
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.83648E-05 rms(broyden)= 0.83638E-05
rms(prec ) = 0.84191E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
4.1681 3.2902 3.2902 2.5245 2.5245 2.6331 2.1974 1.3862 1.3862 1.5353
1.5353 1.2458 1.2458 1.0714 1.0714 0.8208 0.8208 0.8999 0.8999 0.8695
0.8695 0.6300 0.6300 0.6564 0.4983 0.4983 0.4429 0.4429 0.3830 0.3830
0.1466 0.1686 0.1908 0.2158 0.2331 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775144
-V(xc)+E(xc) XCENC = 1.39803944
PAW double counting = 5.34305060 -5.33750865
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921707
---------------------------------------------------
free energy TOTEN = -11.76338712 eV
energy without entropy = -11.76338712
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.51535E-05 rms(broyden)= 0.51519E-05
rms(prec ) = 0.51613E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
4.2108 3.3085 3.3085 2.6359 2.4566 2.4566 2.1786 1.4952 1.4952 1.5415
1.5415 1.2427 1.2427 1.0267 1.0267 0.9006 0.9006 0.8947 0.8947 0.8774
0.8774 0.6544 0.6160 0.6160 0.5353 0.5353 0.4504 0.4504 0.4083 0.4083
0.1466 0.1684 0.1873 0.2109 0.2324 0.2627 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775151
-V(xc)+E(xc) XCENC = 1.39803946
PAW double counting = 5.34305614 -5.33751419
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921724
---------------------------------------------------
free energy TOTEN = -11.76338734 eV
energy without entropy = -11.76338734
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.80939E-05 rms(broyden)= 0.80930E-05
rms(prec ) = 0.81399E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
4.1634 3.3681 3.3681 2.6232 2.4412 2.4412 2.1850 1.6106 1.6106 1.5425
1.5425 1.0109 1.0109 1.2427 1.2427 1.0142 1.0142 0.8929 0.8929 0.8839
0.8839 0.6812 0.6812 0.6543 0.5779 0.5779 0.4883 0.4883 0.4481 0.4421
0.4421 0.1466 0.1684 0.1867 0.2103 0.2323 0.2609 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775149
-V(xc)+E(xc) XCENC = 1.39803947
PAW double counting = 5.34306056 -5.33751860
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921700
---------------------------------------------------
free energy TOTEN = -11.76338706 eV
energy without entropy = -11.76338706
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.53898E-05 rms(broyden)= 0.53884E-05
rms(prec ) = 0.53965E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
4.1893 3.3786 3.3786 2.6294 2.4191 2.4191 2.1774 1.6703 1.6703 1.5392
1.5392 1.0664 1.0664 1.2331 1.2331 1.0178 1.0178 0.8914 0.8914 0.8867
0.8867 0.6863 0.6863 0.6548 0.5912 0.5912 0.4892 0.4892 0.4355 0.4355
0.4428 0.1466 0.1524 0.1686 0.1899 0.2134 0.2327 0.2715 0.3699
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775153
-V(xc)+E(xc) XCENC = 1.39803947
PAW double counting = 5.34306566 -5.33752370
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921722
---------------------------------------------------
free energy TOTEN = -11.76338732 eV
energy without entropy = -11.76338732
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.78668E-05 rms(broyden)= 0.78658E-05
rms(prec ) = 0.79058E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
4.2693 3.2493 3.2493 2.6208 2.6208 2.6292 2.2012 1.8855 1.8855 1.2457
1.2457 1.5485 1.5485 1.2379 1.2379 0.9558 0.9558 0.8883 0.8883 0.8851
0.8851 0.7300 0.7300 0.6108 0.6108 0.6524 0.5913 0.5913 0.4671 0.4671
0.4489 0.4489 0.4399 0.1466 0.1683 0.1839 0.2062 0.2308 0.2408 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775150
-V(xc)+E(xc) XCENC = 1.39803950
PAW double counting = 5.34306957 -5.33752760
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921704
---------------------------------------------------
free energy TOTEN = -11.76338707 eV
energy without entropy = -11.76338707
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.55759E-05 rms(broyden)= 0.55746E-05
rms(prec ) = 0.55830E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1512
4.3672 3.2643 3.2643 2.6383 2.6383 2.6308 2.2021 1.9469 1.9469 1.3111
1.3111 1.5490 1.5490 1.2356 1.2356 0.9580 0.9580 0.8815 0.8815 0.8846
0.8846 0.7604 0.7604 0.6498 0.6498 0.6504 0.5988 0.5988 0.4763 0.4763
0.4422 0.4422 0.4424 0.1466 0.1681 0.1764 0.1924 0.2126 0.2325 0.2590
0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775149
-V(xc)+E(xc) XCENC = 1.39803951
PAW double counting = 5.34307419 -5.33753224
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921725
---------------------------------------------------
free energy TOTEN = -11.76338728 eV
energy without entropy = -11.76338728
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.76669E-05 rms(broyden)= 0.76659E-05
rms(prec ) = 0.77001E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
4.3925 3.2807 3.2807 2.5897 2.5897 2.6293 2.2238 2.2238 2.2024 1.2753
1.2753 1.5438 1.5438 1.2258 1.2258 1.0285 1.0285 0.8862 0.8862 0.8804
0.8804 0.7651 0.7651 0.6609 0.6609 0.6526 0.5884 0.5884 0.4734 0.4734
0.4403 0.4335 0.4335 0.4015 0.4015 0.2893 0.2346 0.2263 0.1466 0.2033
0.1824 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775151
-V(xc)+E(xc) XCENC = 1.39803954
PAW double counting = 5.34307790 -5.33753593
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921708
---------------------------------------------------
free energy TOTEN = -11.76338708 eV
energy without entropy = -11.76338708
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.57312E-05 rms(broyden)= 0.57299E-05
rms(prec ) = 0.57373E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1306
4.4154 3.2791 3.2791 2.5974 2.5974 2.6272 2.2413 2.2413 2.2068 1.5457
1.5457 1.2878 1.2878 1.2213 1.2213 1.0433 1.0433 0.8860 0.8860 0.8797
0.8797 0.7378 0.7378 0.6473 0.6473 0.6524 0.5783 0.5783 0.4904 0.4904
0.4334 0.4334 0.4458 0.4458 0.4411 0.1466 0.1654 0.1685 0.1852 0.2068
0.2309 0.2405 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775154
-V(xc)+E(xc) XCENC = 1.39803952
PAW double counting = 5.34308097 -5.33753900
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921720
---------------------------------------------------
free energy TOTEN = -11.76338725 eV
energy without entropy = -11.76338725
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.74634E-05 rms(broyden)= 0.74624E-05
rms(prec ) = 0.74923E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1419
4.6336 3.3129 3.3129 2.6100 2.4493 2.4493 2.2412 2.2412 2.2194 1.4597
1.4597 1.5492 1.5492 1.2048 1.2048 1.1065 1.1065 0.8835 0.8835 0.8819
0.8819 0.8669 0.8669 0.7123 0.7123 0.6532 0.6110 0.6110 0.5739 0.5739
0.4819 0.4819 0.4618 0.4337 0.4337 0.1466 0.3961 0.1683 0.1813 0.2000
0.2186 0.2330 0.2652 0.3200
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775162
-V(xc)+E(xc) XCENC = 1.39803958
PAW double counting = 5.34308460 -5.33754263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921696
---------------------------------------------------
free energy TOTEN = -11.76338703 eV
energy without entropy = -11.76338703
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58672E-05 rms(broyden)= 0.58660E-05
rms(prec ) = 0.58731E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
6.3539 3.4806 2.8458 2.2516 2.2516 2.4801 2.4801 2.1500 2.1500 1.6706
1.6706 1.7022 1.1590 1.1590 0.9763 0.9763 0.7697 0.7697 0.9560 0.9560
0.6835 0.6835 0.8010 0.1050 0.1050 0.5936 0.5936 0.0678 0.2536 0.2536
0.3435 0.3435 0.4836 0.4836 0.5356 0.5356 0.4345 0.4345 0.4109 0.4109
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775160
-V(xc)+E(xc) XCENC = 1.39803958
PAW double counting = 5.34308907 -5.33754709
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921721
---------------------------------------------------
free energy TOTEN = -11.76338725 eV
energy without entropy = -11.76338725
----------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.72232E-05 rms(broyden)= 0.72222E-05
rms(prec ) = 0.72464E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
6.5944 3.5152 2.3524 2.3524 2.8349 2.4761 2.4761 1.7356 1.7356 2.1572
2.1572 1.7039 1.2121 1.2121 0.9954 0.9954 0.7654 0.7654 0.9404 0.9404
0.6685 0.6685 0.7994 0.1060 0.1060 0.6081 0.6081 0.0655 0.2751 0.2751
0.4833 0.4833 0.4357 0.4357 0.3225 0.3225 0.5969 0.4310 0.4310 0.5047
0.4036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775158
-V(xc)+E(xc) XCENC = 1.39803960
PAW double counting = 5.34309472 -5.33755275
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921703
---------------------------------------------------
free energy TOTEN = -11.76338704 eV
energy without entropy = -11.76338704
----------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60009E-05 rms(broyden)= 0.59998E-05
rms(prec ) = 0.60069E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
6.9897 3.5553 2.4998 2.4998 2.8171 2.5933 2.5933 2.1230 2.1230 1.6377
1.6377 1.7065 1.1845 1.1845 1.1008 1.1008 0.9346 0.9346 0.7318 0.7318
0.7159 0.7159 0.8184 0.6671 0.6671 0.1090 0.1090 0.5389 0.5389 0.0859
0.3280 0.3280 0.2132 0.2132 0.4869 0.4869 0.5429 0.5429 0.4343 0.4343
0.3981 0.4350
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775163
-V(xc)+E(xc) XCENC = 1.39803962
PAW double counting = 5.34309779 -5.33755582
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921723
---------------------------------------------------
free energy TOTEN = -11.76338727 eV
energy without entropy = -11.76338727
----------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.70288E-05 rms(broyden)= 0.70278E-05
rms(prec ) = 0.70475E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
7.6513 3.6036 2.6981 2.6981 2.8134 2.5985 2.5985 2.1124 2.1124 1.5860
1.5860 1.7146 1.1773 1.1773 1.1739 1.1739 0.8522 0.8522 0.9248 0.9248
0.7084 0.7084 0.8172 0.6605 0.6605 0.1102 0.1102 0.5501 0.5501 0.1134
0.1134 0.3255 0.3255 0.4909 0.4909 0.5174 0.5174 0.4891 0.4891 0.3310
0.3310 0.4000 0.4000
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775163
-V(xc)+E(xc) XCENC = 1.39803963
PAW double counting = 5.34310145 -5.33755949
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921694
---------------------------------------------------
free energy TOTEN = -11.76338698 eV
energy without entropy = -11.76338698
----------------------------------------- Iteration 2( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61176E-05 rms(broyden)= 0.61165E-05
rms(prec ) = 0.61241E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
7.6964 3.5862 2.7184 2.7184 2.8247 2.6113 2.6113 2.1167 2.1167 1.6119
1.6119 1.7188 1.1579 1.1579 1.1730 1.1730 0.8795 0.8795 0.9297 0.9297
0.7125 0.7125 0.8122 0.6612 0.6612 0.1023 0.1023 0.5428 0.5428 0.0758
0.1936 0.1936 0.3430 0.3430 0.4931 0.4931 0.3924 0.3924 0.5300 0.5300
0.4590 0.4590 0.3747 0.3747
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775165
-V(xc)+E(xc) XCENC = 1.39803964
PAW double counting = 5.34310461 -5.33756263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921727
---------------------------------------------------
free energy TOTEN = -11.76338729 eV
energy without entropy = -11.76338729
----------------------------------------- Iteration 2( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.68694E-05 rms(broyden)= 0.68684E-05
rms(prec ) = 0.68851E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1689
8.4284 3.2006 2.4733 2.4733 2.5441 2.5441 1.6116 1.6116 1.9049 1.6490
1.6490 1.1723 1.1723 0.9443 0.9443 1.1311 1.1311 0.7141 0.7141 0.5923
0.5923 0.1065 0.1065 0.6385 0.6385 0.0678 0.2076 0.2076 0.5392 0.5392
0.3561 0.3561 0.6175 0.5164 0.5164 0.4258 0.4258 0.3604 0.4848 0.4460
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775163
-V(xc)+E(xc) XCENC = 1.39803964
PAW double counting = 5.34310766 -5.33756569
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921699
---------------------------------------------------
free energy TOTEN = -11.76338700 eV
energy without entropy = -11.76338700
----------------------------------------- Iteration 2( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61929E-05 rms(broyden)= 0.61919E-05
rms(prec ) = 0.61996E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1676
8.4441 3.2227 2.6119 2.6119 2.5217 2.5217 1.9437 1.5576 1.5576 1.5341
1.5341 1.0792 1.0792 1.3012 1.3012 1.1045 1.1045 0.7586 0.7586 0.6772
0.6772 0.1127 0.1127 0.6532 0.6532 0.0721 0.1780 0.1780 0.5754 0.5754
0.3308 0.3308 0.5052 0.5052 0.4193 0.4193 0.5224 0.5224 0.3882 0.3882
0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775166
-V(xc)+E(xc) XCENC = 1.39803962
PAW double counting = 5.34310952 -5.33756754
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921718
---------------------------------------------------
free energy TOTEN = -11.76338725 eV
energy without entropy = -11.76338725
----------------------------------------- Iteration 2( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.67051E-05 rms(broyden)= 0.67041E-05
rms(prec ) = 0.67180E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1753
8.6104 3.2031 2.7419 2.7419 2.5222 2.5222 1.9533 1.6298 1.6298 1.5114
1.5114 1.2243 1.2243 1.3899 1.3899 1.2453 0.7926 0.7926 0.7004 0.7004
0.8023 0.6961 0.6961 0.1128 0.1128 0.0686 0.1746 0.1746 0.5668 0.5668
0.3317 0.3317 0.5613 0.5613 0.4737 0.4737 0.4294 0.4294 0.3885 0.3885
0.5130 0.4734
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30775167
-V(xc)+E(xc) XCENC = 1.39803963
PAW double counting = 5.34311208 -5.33757010
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85921693
---------------------------------------------------
free energy TOTEN = -11.76338698 eV
energy without entropy = -11.76338698
------------------------ aborting loop because EDIFF is reached ----------------------------------------
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)
-----------------------------------------------------------------------------
-0.00918 -0.00077 -0.01832 ( 0.00757 0.00002 0.00041)
-0.00078 0.02571 0.00339 ( 0.00002 0.00624 -0.00006)
-0.01830 0.00338 -0.00105 ( 0.00041 -0.00006 0.00696)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00029 -0.00002 -0.00058
-0.00002 0.00081 0.00011
-0.00058 0.00011 -0.00003
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07839 -2.15395 -0.01132 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 0.07673 -2.16384 0.00813 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -0.08306 -2.12041 0.00270 ( 0.82163 6.00000)
5.09654 9.69285 5.01949 -0.07791 -2.13176 -0.00136 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 0.06387 -2.16536 0.00262 ( 0.82149 6.00000)
5.09654 5.36919 5.01949 0.07008 -2.15465 -0.00056 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.06945 -2.13240 -0.01061 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 -0.07047 -2.12251 0.00712 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 0.00434 -6.46072 0.00664 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 0.00677 -6.45964 0.01240 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.00069 -6.45988 -0.01188 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -0.00749 -6.46055 0.01366 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.05926 8.05129 0.84210 ( -0.29220 12.00000)
3.58337 0.00000 0.00000 -0.06928 8.05173 -0.84000 ( -0.29219 12.00000)
0.00000 5.02068 3.52909 0.06837 8.06620 -0.81788 ( -0.29199 12.00000)
3.58337 5.02068 0.00000 0.05847 8.06550 0.81999 ( -0.29199 12.00000)
0.35256 2.45034 0.08055 0.01843 2.69795 -0.00995 ( 1.67384 10.00000)
3.23081 7.53102 3.60964 -0.00169 2.70036 -0.00357 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 -0.00250 2.70070 0.00431 ( 1.67363 10.00000)
3.93593 2.51034 3.44855 -0.00511 2.70035 -0.01239 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00008 0.04842 0.00014
--------------------------------------------------------------------------------------------------------
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 = -11.44476926
---------------------------------------------------
free energy TOTEN = -11.44476926 eV
energy without entropy = -11.44476926
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60408E+00 rms(broyden)= 0.60378E+00
rms(prec ) = 0.81340E+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 = -12.99584233
---------------------------------------------------
free energy TOTEN = -12.99584233 eV
energy without entropy = -12.99584233
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29968E+00 rms(broyden)= 0.29965E+00
rms(prec ) = 0.37899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6816
1.6816
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36384128
-V(xc)+E(xc) XCENC = 0.24830149
PAW double counting = 1.43528733 -1.43639998
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.90723354
---------------------------------------------------
free energy TOTEN = -12.02388598 eV
energy without entropy = -12.02388598
----------------------------------------- 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= 1.7366
1.3741 2.0990
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03789156
-V(xc)+E(xc) XCENC = 0.84987232
PAW double counting = 4.75520943 -4.75358084
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.50889241
---------------------------------------------------
free energy TOTEN = -11.69528307 eV
energy without entropy = -11.69528307
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39085E-01 rms(broyden)= 0.39059E-01
rms(prec ) = 0.46074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
1.2423 1.5826 2.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21375072
-V(xc)+E(xc) XCENC = 1.16936660
PAW double counting = 5.98765059 -5.98321192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55928539
---------------------------------------------------
free energy TOTEN = -11.59923085 eV
energy without entropy = -11.59923085
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16564E-01 rms(broyden)= 0.16531E-01
rms(prec ) = 0.18458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7468
1.2066 1.2066 2.4662 2.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28299535
-V(xc)+E(xc) XCENC = 1.30227225
PAW double counting = 5.88854569 -5.88328424
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.58543781
---------------------------------------------------
free energy TOTEN = -11.56089944 eV
energy without entropy = -11.56089944
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62777E-02 rms(broyden)= 0.62566E-02
rms(prec ) = 0.68977E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7477
2.5779 2.5779 1.5228 1.0298 1.0298
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30767399
-V(xc)+E(xc) XCENC = 1.36102133
PAW double counting = 5.57847176 -5.57300171
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60383719
---------------------------------------------------
free energy TOTEN = -11.54501980 eV
energy without entropy = -11.54501980
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14238E-02 rms(broyden)= 0.14028E-02
rms(prec ) = 0.16914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6818
3.0325 2.2638 1.6663 1.1704 1.1704 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31702256
-V(xc)+E(xc) XCENC = 1.37325730
PAW double counting = 5.43367122 -5.42828816
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60280523
---------------------------------------------------
free energy TOTEN = -11.54118744 eV
energy without entropy = -11.54118744
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59712E-03 rms(broyden)= 0.58799E-03
rms(prec ) = 0.65126E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
3.1435 2.3828 1.8489 1.2655 1.2655 0.9472 0.7860
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013424
-V(xc)+E(xc) XCENC = 1.37873391
PAW double counting = 5.41665383 -5.41127293
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60363556
---------------------------------------------------
free energy TOTEN = -11.53965500 eV
energy without entropy = -11.53965500
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54946E-03 rms(broyden)= 0.54705E-03
rms(prec ) = 0.58266E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7350
3.1031 2.5521 2.5521 1.4598 1.4598 1.0443 1.0443 0.6642
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31998830
-V(xc)+E(xc) XCENC = 1.37883297
PAW double counting = 5.41358757 -5.40821448
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60385642
---------------------------------------------------
free energy TOTEN = -11.53963867 eV
energy without entropy = -11.53963867
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19553E-03 rms(broyden)= 0.19409E-03
rms(prec ) = 0.21016E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6821
3.3365 2.7240 2.3912 1.6518 1.4014 1.0428 1.0428 0.8894 0.6585
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31976267
-V(xc)+E(xc) XCENC = 1.37873888
PAW double counting = 5.42868422 -5.42331031
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60404408
---------------------------------------------------
free energy TOTEN = -11.53969397 eV
energy without entropy = -11.53969397
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.49958E-04 rms(broyden)= 0.48852E-04
rms(prec ) = 0.51978E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6427
3.2266 2.7126 2.5079 1.7310 1.3390 1.3390 1.0266 1.0266 0.8596 0.6581
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31961729
-V(xc)+E(xc) XCENC = 1.37868172
PAW double counting = 5.42614433 -5.42077384
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417051
---------------------------------------------------
free energy TOTEN = -11.53973559 eV
energy without entropy = -11.53973559
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.48003E-04 rms(broyden)= 0.47780E-04
rms(prec ) = 0.50601E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
3.4037 2.7963 2.4785 1.9139 1.5093 1.3765 1.0232 1.0232 0.9940 0.6826
0.5713
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31957713
-V(xc)+E(xc) XCENC = 1.37862294
PAW double counting = 5.42751283 -5.42214164
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417274
---------------------------------------------------
free energy TOTEN = -11.53975574 eV
energy without entropy = -11.53975574
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12808E-04 rms(broyden)= 0.12648E-04
rms(prec ) = 0.13631E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6372
3.8207 2.8612 2.4137 2.2441 1.5347 1.3622 1.1231 1.1231 0.9782 0.9782
0.6716 0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958084
-V(xc)+E(xc) XCENC = 1.37863299
PAW double counting = 5.42734445 -5.42197363
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416847
---------------------------------------------------
free energy TOTEN = -11.53974550 eV
energy without entropy = -11.53974550
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22737E-04 rms(broyden)= 0.22718E-04
rms(prec ) = 0.24029E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
3.4125 2.9732 2.6703 2.3066 1.8424 1.4443 1.3035 1.0639 0.9961 0.9961
0.8605 0.6637 0.4807
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31957882
-V(xc)+E(xc) XCENC = 1.37864050
PAW double counting = 5.42747060 -5.42210017
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60418512
---------------------------------------------------
free energy TOTEN = -11.53975300 eV
energy without entropy = -11.53975300
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.47902E-05 rms(broyden)= 0.47676E-05
rms(prec ) = 0.51701E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
3.3343 3.0100 2.7185 2.3895 2.0116 1.5585 1.3376 1.1033 1.0187 1.0187
0.9509 0.6765 0.6189 0.4628
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958145
-V(xc)+E(xc) XCENC = 1.37862953
PAW double counting = 5.42726093 -5.42189068
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416656
---------------------------------------------------
free energy TOTEN = -11.53974823 eV
energy without entropy = -11.53974823
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10711E-04 rms(broyden)= 0.10709E-04
rms(prec ) = 0.11256E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
3.7839 3.0085 2.6727 2.2941 2.2941 1.6822 1.3670 1.1725 1.0150 0.9759
0.9759 0.8085 0.6682 0.5347 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958029
-V(xc)+E(xc) XCENC = 1.37862958
PAW double counting = 5.42722145 -5.42185126
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417556
---------------------------------------------------
free energy TOTEN = -11.53975607 eV
energy without entropy = -11.53975607
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19507E-05 rms(broyden)= 0.19415E-05
rms(prec ) = 0.19922E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
4.0500 3.0375 2.7224 2.3745 2.3745 1.7014 1.3666 1.2508 1.0018 1.0018
1.0036 0.8845 0.6876 0.6356 0.4644 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958034
-V(xc)+E(xc) XCENC = 1.37863167
PAW double counting = 5.42722001 -5.42184985
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416736
---------------------------------------------------
free energy TOTEN = -11.53974587 eV
energy without entropy = -11.53974587
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.80136E-05 rms(broyden)= 0.80120E-05
rms(prec ) = 0.83574E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4791
3.9602 3.0384 2.6676 2.3892 2.3892 1.6972 1.3215 1.3215 1.0102 1.0102
1.0059 0.8556 0.6742 0.5998 0.5512 0.4518 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958066
-V(xc)+E(xc) XCENC = 1.37863225
PAW double counting = 5.42719735 -5.42182722
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417354
---------------------------------------------------
free energy TOTEN = -11.53975183 eV
energy without entropy = -11.53975183
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19594E-05 rms(broyden)= 0.19534E-05
rms(prec ) = 0.19711E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4365
3.9656 3.0291 2.7384 2.3421 2.3421 1.7458 1.3421 1.3421 0.9871 0.9871
0.9695 0.9695 0.6735 0.6768 0.6768 0.5399 0.3728 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958064
-V(xc)+E(xc) XCENC = 1.37863191
PAW double counting = 5.42718294 -5.42181281
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416879
---------------------------------------------------
free energy TOTEN = -11.53974738 eV
energy without entropy = -11.53974738
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.69841E-05 rms(broyden)= 0.69826E-05
rms(prec ) = 0.72553E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
3.9596 3.0303 2.7415 2.3426 2.3426 1.7493 1.3416 1.3416 0.9764 0.9764
0.9724 0.9724 0.6832 0.6832 0.6759 0.5630 0.3998 0.0933 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958076
-V(xc)+E(xc) XCENC = 1.37863195
PAW double counting = 5.42717084 -5.42180069
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417550
---------------------------------------------------
free energy TOTEN = -11.53975417 eV
energy without entropy = -11.53975417
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22631E-05 rms(broyden)= 0.22587E-05
rms(prec ) = 0.22735E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
4.0157 3.0374 2.7274 2.3373 2.3373 1.7483 1.3288 1.3288 0.9693 0.9693
0.9951 0.9307 0.7717 0.7717 0.6722 0.5439 0.3472 0.3472 0.1064 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958076
-V(xc)+E(xc) XCENC = 1.37863193
PAW double counting = 5.42716743 -5.42179730
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416821
---------------------------------------------------
free energy TOTEN = -11.53974690 eV
energy without entropy = -11.53974690
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66064E-05 rms(broyden)= 0.66050E-05
rms(prec ) = 0.68323E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
4.0520 3.0400 2.7350 2.3432 2.3432 1.7496 1.3521 1.3060 0.9744 0.9744
1.0065 0.9299 0.7813 0.7813 0.6746 0.5695 0.4242 0.4242 0.3932 0.0877
0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958079
-V(xc)+E(xc) XCENC = 1.37863204
PAW double counting = 5.42716354 -5.42179342
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417397
---------------------------------------------------
free energy TOTEN = -11.53975258 eV
energy without entropy = -11.53975258
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25668E-05 rms(broyden)= 0.25634E-05
rms(prec ) = 0.25822E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2482
4.0667 3.0363 2.7346 2.3431 2.3431 1.7489 1.3544 1.2979 1.0132 0.9764
0.9764 0.9225 0.8507 0.8507 0.6738 0.5655 0.4510 0.4510 0.3917 0.0866
0.1816 0.1437
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958082
-V(xc)+E(xc) XCENC = 1.37863211
PAW double counting = 5.42716195 -5.42179181
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416782
---------------------------------------------------
free energy TOTEN = -11.53974639 eV
energy without entropy = -11.53974639
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64782E-05 rms(broyden)= 0.64769E-05
rms(prec ) = 0.66730E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1943
4.0672 3.0362 2.7345 2.3433 2.3433 1.7487 1.3545 1.2977 1.0131 0.9765
0.9765 0.9224 0.8514 0.8514 0.6738 0.5658 0.4497 0.4497 0.3917 0.0125
0.0871 0.1787 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958082
-V(xc)+E(xc) XCENC = 1.37863217
PAW double counting = 5.42715952 -5.42178939
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417347
---------------------------------------------------
free energy TOTEN = -11.53975200 eV
energy without entropy = -11.53975200
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27977E-05 rms(broyden)= 0.27948E-05
rms(prec ) = 0.28121E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
4.0770 3.0422 2.7371 2.3462 2.3462 1.7430 1.3621 1.2812 0.9357 0.9357
1.0191 0.9751 0.9751 0.9113 0.5668 0.6729 0.5603 0.4351 0.4351 0.3765
0.3765 0.0792 0.1070 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958082
-V(xc)+E(xc) XCENC = 1.37863219
PAW double counting = 5.42715988 -5.42178974
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416781
---------------------------------------------------
free energy TOTEN = -11.53974630 eV
energy without entropy = -11.53974630
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64741E-05 rms(broyden)= 0.64729E-05
rms(prec ) = 0.66495E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
4.0759 3.0394 2.7407 2.3458 2.3458 1.7442 1.3605 1.2853 0.9033 0.9033
1.0187 0.9751 0.9751 0.9124 0.4919 0.6725 0.5545 0.4565 0.4565 0.3676
0.3676 0.0238 0.0760 0.1002 0.1862
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958081
-V(xc)+E(xc) XCENC = 1.37863219
PAW double counting = 5.42716024 -5.42179011
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417429
---------------------------------------------------
free energy TOTEN = -11.53975279 eV
energy without entropy = -11.53975279
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30256E-05 rms(broyden)= 0.30231E-05
rms(prec ) = 0.30371E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0949
4.0787 3.0401 2.7413 2.3461 2.3461 1.7447 1.3598 1.2861 0.9033 0.9033
1.0181 0.9750 0.9750 0.9133 0.4418 0.6726 0.5558 0.4518 0.4518 0.1119
0.3707 0.3707 0.0308 0.0810 0.1095 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958086
-V(xc)+E(xc) XCENC = 1.37863226
PAW double counting = 5.42715896 -5.42178882
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416750
---------------------------------------------------
free energy TOTEN = -11.53974597 eV
energy without entropy = -11.53974597
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64746E-05 rms(broyden)= 0.64735E-05
rms(prec ) = 0.66352E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0834
4.0762 3.0440 2.7481 2.3385 2.3385 1.7472 1.3587 1.2868 0.9212 0.9212
1.0176 0.9704 0.9704 0.9156 0.5671 0.5671 0.6726 0.5563 0.4055 0.4055
0.3535 0.3535 0.0471 0.0871 0.2061 0.2061 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958082
-V(xc)+E(xc) XCENC = 1.37863227
PAW double counting = 5.42715884 -5.42178870
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417339
---------------------------------------------------
free energy TOTEN = -11.53975180 eV
energy without entropy = -11.53975180
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32387E-05 rms(broyden)= 0.32367E-05
rms(prec ) = 0.32492E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0440
4.0747 3.0438 2.7479 2.3387 2.3387 1.7468 1.3588 1.2871 0.9147 0.9147
1.0176 0.9707 0.9707 0.9151 0.5373 0.5373 0.6726 0.5559 0.4040 0.4040
0.0488 0.3530 0.3530 0.2114 0.2114 0.0469 0.0869 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958086
-V(xc)+E(xc) XCENC = 1.37863227
PAW double counting = 5.42715599 -5.42178587
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416803
---------------------------------------------------
free energy TOTEN = -11.53974649 eV
energy without entropy = -11.53974649
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63954E-05 rms(broyden)= 0.63944E-05
rms(prec ) = 0.65425E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0670
4.0813 3.0424 2.7449 2.3295 2.3295 1.7572 0.9302 0.9302 1.3317 1.3317
1.0203 0.9838 0.9838 0.9238 0.8771 0.8771 0.6719 0.5852 0.5852 0.5431
0.3036 0.3036 0.3542 0.3262 0.3262 0.0466 0.0866 0.1863 0.1505
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958086
-V(xc)+E(xc) XCENC = 1.37863231
PAW double counting = 5.42715520 -5.42178508
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417415
---------------------------------------------------
free energy TOTEN = -11.53975257 eV
energy without entropy = -11.53975257
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34301E-05 rms(broyden)= 0.34282E-05
rms(prec ) = 0.34398E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
4.0686 3.0329 2.7743 2.3107 2.3107 1.7672 1.0734 1.0734 1.0512 1.0512
1.3384 1.3192 1.0260 0.9860 0.9860 0.9227 0.6708 0.6975 0.6975 0.5360
0.3137 0.3137 0.3702 0.3255 0.3255 0.3088 0.0466 0.0866 0.1763 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958092
-V(xc)+E(xc) XCENC = 1.37863230
PAW double counting = 5.42714922 -5.42177909
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416737
---------------------------------------------------
free energy TOTEN = -11.53974586 eV
energy without entropy = -11.53974586
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62366E-05 rms(broyden)= 0.62356E-05
rms(prec ) = 0.63627E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0596
4.0616 3.0221 2.7848 2.2995 2.2995 1.7820 1.1380 1.1380 1.3220 1.3220
1.0099 1.0099 1.0076 0.9555 0.9555 0.9283 0.9092 0.9092 0.6699 0.5318
0.3104 0.3104 0.3702 0.3702 0.3565 0.3565 0.2645 0.0466 0.1753 0.1446
0.0866
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958093
-V(xc)+E(xc) XCENC = 1.37863228
PAW double counting = 5.42714594 -5.42177581
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417297
---------------------------------------------------
free energy TOTEN = -11.53975149 eV
energy without entropy = -11.53975149
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35447E-05 rms(broyden)= 0.35430E-05
rms(prec ) = 0.35539E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0493
4.0513 3.0277 2.7805 2.2744 2.2744 1.7881 1.1617 1.1617 1.2939 1.2939
1.3404 1.2633 1.0043 0.9310 0.9279 0.9279 0.8183 0.8183 0.6709 0.5448
0.4282 0.4282 0.3076 0.3076 0.3924 0.3212 0.3212 0.0466 0.0866 0.1440
0.1742 0.2649
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958098
-V(xc)+E(xc) XCENC = 1.37863228
PAW double counting = 5.42714019 -5.42177006
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416800
---------------------------------------------------
free energy TOTEN = -11.53974657 eV
energy without entropy = -11.53974657
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61907E-05 rms(broyden)= 0.61898E-05
rms(prec ) = 0.63032E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0573
4.1997 3.0108 2.8048 2.3359 2.3359 1.7849 1.0998 1.0998 1.3197 1.3197
1.0254 1.0254 1.3439 1.2764 1.0152 0.9534 0.9534 0.9398 0.6715 0.5649
0.5649 0.5464 0.3088 0.3088 0.3889 0.3393 0.3393 0.3320 0.0466 0.0866
0.1438 0.1732 0.2322
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958097
-V(xc)+E(xc) XCENC = 1.37863226
PAW double counting = 5.42714050 -5.42177037
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417294
---------------------------------------------------
free energy TOTEN = -11.53975152 eV
energy without entropy = -11.53975152
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36189E-05 rms(broyden)= 0.36174E-05
rms(prec ) = 0.36299E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
4.2476 2.9783 2.8264 2.2755 2.2755 1.9062 1.9062 1.8161 1.0270 1.0270
1.3342 1.2778 0.9528 0.9528 0.9968 0.9747 0.9591 0.9591 0.6714 0.6342
0.6342 0.5380 0.3087 0.3087 0.3725 0.3725 0.3726 0.3289 0.3289 0.0466
0.0866 0.1438 0.1728 0.2193
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958105
-V(xc)+E(xc) XCENC = 1.37863240
PAW double counting = 5.42713566 -5.42176553
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416895
---------------------------------------------------
free energy TOTEN = -11.53974748 eV
energy without entropy = -11.53974748
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61916E-05 rms(broyden)= 0.61908E-05
rms(prec ) = 0.62909E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0686
4.3201 2.9087 2.8339 2.4276 2.2089 2.2089 2.1044 1.8673 1.0238 1.0238
1.3083 1.3083 0.8826 0.8826 0.9801 0.9801 0.9944 0.9944 0.7204 0.7204
0.6700 0.5275 0.4323 0.4323 0.3089 0.3089 0.3920 0.0466 0.3352 0.3352
0.0866 0.2975 0.1437 0.1725 0.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958105
-V(xc)+E(xc) XCENC = 1.37863238
PAW double counting = 5.42713709 -5.42176696
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417328
---------------------------------------------------
free energy TOTEN = -11.53975181 eV
energy without entropy = -11.53975181
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36123E-05 rms(broyden)= 0.36109E-05
rms(prec ) = 0.36206E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0645
4.3804 2.9609 2.5805 2.5805 2.7017 2.4595 1.8516 1.8516 1.0298 1.0298
1.2928 1.2928 0.8441 0.8441 0.9986 0.9986 0.9710 0.9710 0.7885 0.7885
0.6714 0.5415 0.4693 0.4693 0.3090 0.3090 0.3895 0.3460 0.3460 0.0466
0.0866 0.3353 0.1437 0.1722 0.2001 0.2709
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958109
-V(xc)+E(xc) XCENC = 1.37863238
PAW double counting = 5.42713501 -5.42176488
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416805
---------------------------------------------------
free energy TOTEN = -11.53974663 eV
energy without entropy = -11.53974663
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.62922E-05 rms(broyden)= 0.62914E-05
rms(prec ) = 0.63835E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0482
4.4164 2.9401 2.6768 2.6768 2.6071 2.6071 1.7652 1.7652 1.0313 1.0313
1.3275 1.2022 1.0006 1.0006 0.9653 0.9653 0.8264 0.8264 0.8101 0.8101
0.6703 0.5319 0.5319 0.5297 0.3090 0.3090 0.3728 0.3728 0.3767 0.0466
0.3296 0.3296 0.0866 0.1437 0.1714 0.1849 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958108
-V(xc)+E(xc) XCENC = 1.37863237
PAW double counting = 5.42713721 -5.42176708
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417225
---------------------------------------------------
free energy TOTEN = -11.53975083 eV
energy without entropy = -11.53975083
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.36418E-05 rms(broyden)= 0.36405E-05
rms(prec ) = 0.36490E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0357
4.3492 2.8460 2.8460 2.9136 2.7188 2.4812 1.7124 1.7124 1.0325 1.0325
1.3118 1.1737 0.8123 0.8123 0.9966 0.9966 0.8970 0.8970 0.8368 0.8368
0.6704 0.6218 0.6218 0.5325 0.3089 0.3089 0.4160 0.4160 0.3944 0.3392
0.3392 0.0466 0.0866 0.3153 0.2306 0.1437 0.1791 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958111
-V(xc)+E(xc) XCENC = 1.37863237
PAW double counting = 5.42713576 -5.42176563
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416833
---------------------------------------------------
free energy TOTEN = -11.53974693 eV
energy without entropy = -11.53974693
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63099E-05 rms(broyden)= 0.63092E-05
rms(prec ) = 0.63960E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
4.3407 2.9944 2.9944 2.8636 2.5883 2.5883 1.6987 1.6987 1.0343 1.0343
1.3289 0.8260 0.8260 1.1352 0.9945 0.9945 0.8813 0.8813 0.7960 0.7960
0.6654 0.6654 0.6696 0.5300 0.3089 0.3089 0.4223 0.4223 0.0466 0.0866
0.3445 0.3445 0.3736 0.1437 0.1589 0.1732 0.2150 0.3183 0.3183
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958109
-V(xc)+E(xc) XCENC = 1.37863233
PAW double counting = 5.42713676 -5.42176664
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417288
---------------------------------------------------
free energy TOTEN = -11.53975152 eV
energy without entropy = -11.53975152
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37137E-05 rms(broyden)= 0.37126E-05
rms(prec ) = 0.37205E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0092
4.4812 2.9301 2.9301 2.8976 2.5674 2.5674 1.7004 1.7004 1.0341 1.0341
1.3156 1.1524 0.8499 0.8499 0.9894 0.9894 0.9093 0.9093 0.7392 0.7392
0.7264 0.7264 0.6707 0.5391 0.4741 0.4741 0.3090 0.3090 0.0466 0.3631
0.3631 0.3906 0.0866 0.3251 0.3251 0.1437 0.1534 0.1729 0.2104 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958109
-V(xc)+E(xc) XCENC = 1.37863232
PAW double counting = 5.42713658 -5.42176646
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416846
---------------------------------------------------
free energy TOTEN = -11.53974710 eV
energy without entropy = -11.53974710
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63258E-05 rms(broyden)= 0.63251E-05
rms(prec ) = 0.64071E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
4.5304 2.9712 2.9712 2.9054 2.5368 2.5368 1.6892 1.6892 1.0378 1.0378
1.3155 0.9358 0.9358 1.1474 0.8021 0.8021 0.9911 0.9911 0.9198 0.9198
0.6996 0.6996 0.6720 0.5493 0.4783 0.4783 0.3090 0.3090 0.0466 0.3992
0.3529 0.3529 0.0866 0.3183 0.3183 0.1436 0.1477 0.1726 0.2034 0.3165
0.2617
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958110
-V(xc)+E(xc) XCENC = 1.37863239
PAW double counting = 5.42713693 -5.42176680
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417271
---------------------------------------------------
free energy TOTEN = -11.53975130 eV
energy without entropy = -11.53975130
----------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37289E-05 rms(broyden)= 0.37279E-05
rms(prec ) = 0.37352E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
4.5665 2.9691 2.9691 2.9651 2.5018 2.5018 1.7101 1.7101 1.0685 1.0685
1.3200 1.0215 1.0215 1.1380 0.9789 0.9789 0.9306 0.9306 0.8367 0.8367
0.6823 0.6823 0.6715 0.5489 0.4579 0.4579 0.4465 0.4465 0.3090 0.3090
0.0466 0.0866 0.3622 0.3622 0.3629 0.3629 0.3564 0.1429 0.1442 0.1723
0.1948 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958111
-V(xc)+E(xc) XCENC = 1.37863241
PAW double counting = 5.42713788 -5.42176775
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416828
---------------------------------------------------
free energy TOTEN = -11.53974686 eV
energy without entropy = -11.53974686
----------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63460E-05 rms(broyden)= 0.63454E-05
rms(prec ) = 0.64251E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9811
4.5534 2.9601 2.9601 2.9631 2.5166 2.5166 1.6990 1.6990 1.0815 1.0815
1.3262 1.0275 1.0275 1.1255 0.8330 0.8330 0.9825 0.9825 0.9286 0.9286
0.6917 0.6917 0.6715 0.4999 0.4999 0.5475 0.4672 0.4672 0.3090 0.3090
0.0466 0.3626 0.3626 0.3828 0.0866 0.3361 0.3361 0.1408 0.1438 0.1717
0.1807 0.2102 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958107
-V(xc)+E(xc) XCENC = 1.37863237
PAW double counting = 5.42713979 -5.42176966
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417290
---------------------------------------------------
free energy TOTEN = -11.53975148 eV
energy without entropy = -11.53975148
----------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37363E-05 rms(broyden)= 0.37353E-05
rms(prec ) = 0.37425E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
4.6194 2.9479 2.9479 2.9630 2.5114 2.5114 1.6992 1.6992 1.0862 1.0862
1.3361 1.0008 1.0008 1.1241 0.8445 0.8445 0.9803 0.9803 0.9426 0.9426
0.6810 0.6810 0.6723 0.5685 0.5685 0.5586 0.5286 0.5286 0.3090 0.3090
0.3935 0.0466 0.3471 0.3471 0.3115 0.3115 0.0866 0.3505 0.3153 0.1398
0.1438 0.1717 0.1833 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958108
-V(xc)+E(xc) XCENC = 1.37863238
PAW double counting = 5.42714065 -5.42177052
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416875
---------------------------------------------------
free energy TOTEN = -11.53974732 eV
energy without entropy = -11.53974732
----------------------------------------- Iteration 3( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64318E-05 rms(broyden)= 0.64313E-05
rms(prec ) = 0.65109E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9568
4.2506 2.9410 2.9410 2.9497 2.4543 2.4543 1.7237 1.0766 1.0766 1.3796
0.9664 0.9664 1.0490 1.0490 0.8977 0.8977 1.0229 0.6726 0.6726 0.6944
0.6944 0.4670 0.4670 0.3112 0.3112 0.1379 0.1379 0.0378 0.0378 0.3951
0.3951 0.3794 0.3794 0.2279 0.2279 0.2287 0.3459 0.3459 0.3036 0.3036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958107
-V(xc)+E(xc) XCENC = 1.37863241
PAW double counting = 5.42714394 -5.42177382
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417241
---------------------------------------------------
free energy TOTEN = -11.53975095 eV
energy without entropy = -11.53975095
----------------------------------------- Iteration 3( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37232E-05 rms(broyden)= 0.37223E-05
rms(prec ) = 0.37295E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9495
4.0911 2.9522 2.8700 2.8700 2.4730 2.4730 1.0976 1.0976 1.7007 0.9879
0.9879 1.2528 1.2528 1.3799 0.9003 0.9003 1.0230 0.6812 0.6812 0.6860
0.6860 0.5043 0.5043 0.3179 0.3179 0.4395 0.4395 0.0389 0.0389 0.1351
0.1351 0.3781 0.3781 0.2145 0.2145 0.2647 0.2647 0.3179 0.3179 0.3379
0.3262
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958109
-V(xc)+E(xc) XCENC = 1.37863238
PAW double counting = 5.42714017 -5.42177004
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416826
---------------------------------------------------
free energy TOTEN = -11.53974684 eV
energy without entropy = -11.53974684
----------------------------------------- Iteration 3( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64435E-05 rms(broyden)= 0.64430E-05
rms(prec ) = 0.65202E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
4.0663 2.9575 2.7666 2.7666 2.4234 2.4234 1.5473 1.5473 1.1469 1.1469
1.7124 1.0131 1.0131 1.3858 0.8812 0.8812 1.0223 0.6969 0.6969 0.6941
0.6941 0.5159 0.5159 0.4748 0.4748 0.3132 0.3132 0.1392 0.1392 0.0410
0.0410 0.1327 0.2509 0.2509 0.3739 0.3739 0.3251 0.3251 0.3364 0.3364
0.3148 0.3148
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958108
-V(xc)+E(xc) XCENC = 1.37863234
PAW double counting = 5.42714358 -5.42177345
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417257
---------------------------------------------------
free energy TOTEN = -11.53975119 eV
energy without entropy = -11.53975119
----------------------------------------- Iteration 3( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37209E-05 rms(broyden)= 0.37201E-05
rms(prec ) = 0.37284E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9419
4.1297 2.9586 2.7630 2.7630 2.3505 2.3505 1.5957 1.5957 1.1729 1.1729
1.7191 1.0215 1.0215 1.3843 0.8951 0.8951 1.0227 0.7631 0.7631 0.7073
0.7073 0.5402 0.5402 0.4836 0.4836 0.3125 0.3125 0.1409 0.1409 0.0420
0.0420 0.1135 0.3705 0.3705 0.2468 0.2468 0.3756 0.3756 0.3454 0.3454
0.3083 0.3083 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958108
-V(xc)+E(xc) XCENC = 1.37863236
PAW double counting = 5.42714581 -5.42177568
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416831
---------------------------------------------------
free energy TOTEN = -11.53974691 eV
energy without entropy = -11.53974691
----------------------------------------- Iteration 3( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65416E-05 rms(broyden)= 0.65411E-05
rms(prec ) = 0.66210E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9432
3.9477 2.9300 2.9300 2.9587 2.3125 2.3125 1.6403 1.6403 1.1935 1.1935
1.7325 1.0328 1.0328 1.3977 0.9124 0.9124 1.0203 0.8382 0.8382 0.7150
0.7150 0.6027 0.6027 0.4776 0.4776 0.3134 0.3134 0.1371 0.1371 0.0414
0.0414 0.4197 0.4197 0.1196 0.2424 0.2424 0.3806 0.3806 0.3319 0.3319
0.3081 0.3081 0.3164 0.3466
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958106
-V(xc)+E(xc) XCENC = 1.37863237
PAW double counting = 5.42714878 -5.42177864
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417248
---------------------------------------------------
free energy TOTEN = -11.53975103 eV
energy without entropy = -11.53975103
----------------------------------------- Iteration 3( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37479E-05 rms(broyden)= 0.37471E-05
rms(prec ) = 0.37592E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
3.1766 2.9533 2.9533 1.9608 1.9608 2.1183 1.7527 1.1729 1.1729 1.0576
1.0576 1.1552 1.1552 0.8844 0.8844 0.8280 0.8280 0.7827 0.4924 0.4924
0.1278 0.1278 0.0309 0.0309 0.3136 0.3136 0.5028 0.5028 0.1681 0.2487
0.2487 0.4389 0.4389 0.3699 0.3699 0.3522 0.3522 0.2450 0.3957 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958102
-V(xc)+E(xc) XCENC = 1.37863230
PAW double counting = 5.42715210 -5.42178196
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416873
---------------------------------------------------
free energy TOTEN = -11.53974731 eV
energy without entropy = -11.53974731
----------------------------------------- Iteration 3( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66181E-05 rms(broyden)= 0.66176E-05
rms(prec ) = 0.67042E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
3.1773 2.9413 2.9413 2.0639 2.0639 2.1172 1.7487 1.1507 1.1507 1.0850
1.0850 1.1683 1.1683 0.8831 0.8831 0.8216 0.8216 0.7841 0.4929 0.4929
0.1690 0.1690 0.3070 0.3070 0.0480 0.0480 0.0227 0.5107 0.5107 0.2631
0.2631 0.4350 0.4350 0.3579 0.3579 0.3638 0.3638 0.2922 0.2922 0.3906
0.3557
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958099
-V(xc)+E(xc) XCENC = 1.37863229
PAW double counting = 5.42715466 -5.42178452
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417216
---------------------------------------------------
free energy TOTEN = -11.53975072 eV
energy without entropy = -11.53975072
----------------------------------------- Iteration 3( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38162E-05 rms(broyden)= 0.38154E-05
rms(prec ) = 0.38340E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
3.2751 2.9253 2.9253 2.3983 2.3983 2.1332 1.7521 1.1685 1.1685 1.0746
1.0746 0.8795 0.8795 1.0283 1.0283 0.8514 0.8514 0.6444 0.6444 0.5405
0.5405 0.4251 0.4251 0.1316 0.1316 0.0364 0.0364 0.3114 0.3114 0.0824
0.4700 0.4700 0.2542 0.2542 0.3728 0.3728 0.2731 0.3461 0.3461 0.3728
0.3728 0.3607
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958096
-V(xc)+E(xc) XCENC = 1.37863226
PAW double counting = 5.42715806 -5.42178793
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416864
---------------------------------------------------
free energy TOTEN = -11.53974721 eV
energy without entropy = -11.53974721
----------------------------------------- Iteration 3( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66643E-05 rms(broyden)= 0.66639E-05
rms(prec ) = 0.67550E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
3.2987 2.9149 2.9149 2.4403 2.4403 2.1356 1.7464 1.1830 1.1830 1.0689
1.0689 0.8787 0.8787 1.0080 1.0080 0.8625 0.8625 0.6399 0.6399 0.5385
0.5385 0.1070 0.4158 0.4158 0.3514 0.3514 0.2067 0.2067 0.0086 0.0526
0.0526 0.4608 0.4608 0.2839 0.2839 0.3802 0.3802 0.4356 0.3349 0.3349
0.3211 0.3648 0.3648
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958091
-V(xc)+E(xc) XCENC = 1.37863224
PAW double counting = 5.42715936 -5.42178923
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417252
---------------------------------------------------
free energy TOTEN = -11.53975106 eV
energy without entropy = -11.53975106
----------------------------------------- Iteration 3( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.38643E-05 rms(broyden)= 0.38637E-05
rms(prec ) = 0.38868E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8561
3.3004 2.9022 2.9022 2.5441 2.5441 2.1374 1.7462 1.1704 1.1704 1.0733
1.0733 0.8948 0.8948 0.9793 0.9793 0.8611 0.8611 0.5825 0.5825 0.6466
0.6466 0.5026 0.5026 0.1553 0.1553 0.3075 0.3075 0.0371 0.0371 0.0467
0.4893 0.4893 0.2637 0.2637 0.3639 0.3639 0.3927 0.3927 0.4104 0.4104
0.3455 0.3455 0.2967 0.2967
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958091
-V(xc)+E(xc) XCENC = 1.37863226
PAW double counting = 5.42716079 -5.42179065
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416860
---------------------------------------------------
free energy TOTEN = -11.53974711 eV
energy without entropy = -11.53974711
----------------------------------------- Iteration 3( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66504E-05 rms(broyden)= 0.66500E-05
rms(prec ) = 0.67450E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
2.3331 2.3331 2.5836 2.5836 1.0529 1.0529 1.0847 1.0847 0.8556 0.8556
0.9030 0.9030 0.9041 0.9041 0.6947 0.6947 0.2156 0.2156 0.5120 0.5120
0.3038 0.3038 0.0588 0.0588 0.0158 0.5262 0.5262 0.2930 0.2930 0.4003
0.4003 0.4266 0.4266 0.2195 0.2878 0.3373 0.3373 0.3706 0.3706 0.3887
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958089
-V(xc)+E(xc) XCENC = 1.37863225
PAW double counting = 5.42716277 -5.42179263
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417221
---------------------------------------------------
free energy TOTEN = -11.53975072 eV
energy without entropy = -11.53975072
----------------------------------------- Iteration 3( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39174E-05 rms(broyden)= 0.39168E-05
rms(prec ) = 0.39458E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7038
2.3310 2.3310 2.5900 2.5900 1.0955 1.0955 1.0079 1.0079 0.9729 0.9729
0.9231 0.9231 0.9167 0.9167 0.6961 0.6961 0.4740 0.4740 0.0443 0.2356
0.2356 0.2894 0.2894 0.0228 0.0453 0.0453 0.5181 0.5181 0.4091 0.4091
0.3078 0.3078 0.4224 0.4224 0.3996 0.3546 0.3546 0.3484 0.3484 0.2182
0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958089
-V(xc)+E(xc) XCENC = 1.37863224
PAW double counting = 5.42716402 -5.42179389
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416990
---------------------------------------------------
free energy TOTEN = -11.53974841 eV
energy without entropy = -11.53974841
----------------------------------------- Iteration 3( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66688E-05 rms(broyden)= 0.66685E-05
rms(prec ) = 0.67673E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7250
2.3984 2.3984 2.6317 2.6317 1.0547 1.0547 1.2420 1.2420 1.0604 1.0604
0.8853 0.8853 0.9534 0.9534 0.6943 0.6943 0.2024 0.2024 0.4807 0.4807
0.3054 0.3054 0.0577 0.0577 0.0178 0.5064 0.5064 0.5105 0.5105 0.2794
0.2794 0.3868 0.3868 0.4215 0.4215 0.2241 0.3132 0.3132 0.4003 0.3607
0.3607 0.3168
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958088
-V(xc)+E(xc) XCENC = 1.37863225
PAW double counting = 5.42716563 -5.42179550
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60417162
---------------------------------------------------
free energy TOTEN = -11.53975013 eV
energy without entropy = -11.53975013
----------------------------------------- Iteration 3( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39742E-05 rms(broyden)= 0.39736E-05
rms(prec ) = 0.40078E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
2.6263 2.6263 2.8207 2.8207 1.3777 1.3777 1.0856 1.0856 1.0593 1.0593
1.0650 1.0650 0.8371 0.8371 0.7244 0.7244 0.6259 0.6259 0.1845 0.1845
0.4944 0.4944 0.3062 0.3062 0.0607 0.0607 0.0172 0.5155 0.5155 0.2730
0.2730 0.4317 0.4317 0.4052 0.4052 0.2418 0.2418 0.4263 0.3920 0.3920
0.3459 0.3459 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31958087
-V(xc)+E(xc) XCENC = 1.37863225
PAW double counting = 5.42716663 -5.42179650
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.60416950
---------------------------------------------------
free energy TOTEN = -11.53974798 eV
energy without entropy = -11.53974798
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)
-----------------------------------------------------------------------------
0.00132 -0.03562 -0.00055 ( -0.00001 0.00068 0.00009)
-0.03559 0.00503 0.02358 ( 0.00068 -0.00012 -0.00036)
-0.00053 0.02358 -0.01063 ( 0.00009 -0.00036 0.00005)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
0.00004 -0.00112 -0.00002
-0.00112 0.00016 0.00074
-0.00002 0.00074 -0.00034
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.08845 0.04411 -4.16988 ( 0.82157 6.00000)
2.07020 4.67217 2.03869 2.07933 -0.04875 -4.16229 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -2.04013 -0.04452 -4.14286 ( 0.82163 6.00000)
5.09654 9.69285 5.01949 2.06102 0.04934 -4.14767 ( 0.82155 6.00000)
5.65357 4.67217 1.49040 -2.08748 0.06067 -4.16183 ( 0.82149 6.00000)
5.09654 5.36919 5.01949 2.06633 -0.05491 -4.15621 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -2.03816 -0.05799 -4.13392 ( 0.82154 6.00000)
2.07020 0.34851 2.03869 2.04738 0.05351 -4.14188 ( 0.82156 6.00000)
7.11856 2.51034 3.98833 0.02014 0.01228 -2.20933 ( 0.82229 6.00000)
3.63155 7.53102 0.45924 -0.01942 0.00436 -2.21065 ( 0.82229 6.00000)
0.04818 7.53102 3.06986 0.01933 0.00232 -2.21033 ( 0.82229 6.00000)
3.53519 2.51034 6.59895 -0.01959 -0.00692 -2.21030 ( 0.82229 6.00000)
0.00000 0.00000 3.52909 -0.85854 -1.11545 7.78062 ( -0.29220 12.00000)
3.58337 0.00000 0.00000 0.82876 1.11073 7.75320 ( -0.29219 12.00000)
0.00000 5.02068 3.52909 -0.84067 1.12331 7.80750 ( -0.29199 12.00000)
3.58337 5.02068 0.00000 0.87044 -1.12775 7.83467 ( -0.29199 12.00000)
0.35256 2.45034 0.08055 -0.22465 -0.00519 2.72919 ( 1.67384 10.00000)
3.23081 7.53102 3.60964 0.22458 0.00108 2.72928 ( 1.67362 10.00000)
6.81418 7.53102 6.97764 -0.22435 -0.00002 2.72888 ( 1.67363 10.00000)
3.93593 2.51034 3.44855 0.22410 0.00005 2.72894 ( 1.67362 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00003 0.00027 0.03513
--------------------------------------------------------------------------------------------------------
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 0.002039 0.000060
0.002040 9.758911 -0.003773
0.000074 -0.003756 9.585824
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.002039 0.000060
0.002040 9.758911 -0.003773
0.000074 -0.003756 9.585824
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x -0.00527 0.00281 0.00192 0.05450 -0.04399 -0.00092
y -0.00918 0.02571 -0.00105 -0.00078 0.00338 -0.01832
z 0.00132 0.00503 -0.01063 -0.03559 0.02358 -0.00055
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 0.00006 0.00172 -0.00139 -0.00003
y -0.00029 0.00081 -0.00003 -0.00002 0.00011 -0.00058
z 0.00004 0.00016 -0.00034 -0.00112 0.00074 -0.00002
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.40945 0.05921 -2.14895
2 0.07839 -2.15637 -0.01133
3 -2.08845 0.04410 -4.17163
ion 2
1 -4.41312 0.05355 2.14879
2 0.07673 -2.16626 0.00812
3 2.07933 -0.04876 -4.16405
ion 3
1 -4.37495 -0.05617 -2.09633
2 -0.08305 -2.12283 0.00270
3 -2.04013 -0.04453 -4.14462
ion 4
1 -4.38922 -0.05166 2.12950
2 -0.07790 -2.13419 -0.00137
3 2.06102 0.04933 -4.14943
ion 5
1 -4.40981 0.04169 -2.16288
2 0.06387 -2.16778 0.00262
3 -2.08747 0.06066 -4.16359
ion 6
1 -4.39432 0.04572 2.12974
2 0.07008 -2.15707 -0.00057
3 2.06633 -0.05493 -4.15797
ion 7
1 -4.37490 -0.03800 -2.11051
2 -0.06945 -2.13482 -0.01061
3 -2.03816 -0.05800 -4.13568
ion 8
1 -4.37217 -0.04517 2.11113
2 -0.07046 -2.12493 0.00711
3 2.04738 0.05350 -4.14363
ion 9
1 -1.95369 -0.00400 -0.20281
2 0.00434 -6.46315 0.00663
3 0.02014 0.01227 -2.21109
ion 10
1 -1.95390 -0.00609 0.20291
2 0.00677 -6.46206 0.01239
3 -0.01942 0.00435 -2.21241
ion 11
1 -1.95398 0.00595 -0.20264
2 0.00070 -6.46230 -0.01189
3 0.01933 0.00230 -2.21209
ion 12
1 -1.95272 -0.00180 0.20274
2 -0.00749 -6.46297 0.01365
3 -0.01958 -0.00694 -2.21205
ion 13
1 7.98845 -0.03446 0.64011
2 -0.05926 8.04886 0.84210
3 -0.85854 -1.11546 7.77887
ion 14
1 8.01667 -0.04260 -0.67404
2 -0.06927 8.04931 -0.84001
3 0.82876 1.11071 7.75144
ion 15
1 8.08666 0.03995 0.69105
2 0.06837 8.06378 -0.81788
3 -0.84067 1.12330 7.80574
ion 16
1 8.05812 0.03091 -0.65760
2 0.05847 8.06308 0.81998
3 0.87044 -1.12776 7.83291
ion 17
1 2.70049 0.00734 -0.20594
2 0.01844 2.69553 -0.00996
3 -0.22465 -0.00520 2.72744
ion 18
1 2.70065 -0.00004 0.20530
2 -0.00169 2.69794 -0.00358
3 0.22458 0.00107 2.72752
ion 19
1 2.70070 0.00001 -0.20536
2 -0.00250 2.69828 0.00431
3 -0.22435 -0.00004 2.72713
ion 20
1 2.70048 -0.00434 0.20579
2 -0.00511 2.69793 -0.01240
3 0.22411 0.00004 2.72719
--------------------------------------------------------------------------------------------------------
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 2.110 0.011 3.274
2 1.154 2.110 0.011 3.274
3 1.154 2.113 0.011 3.277
4 1.154 2.111 0.011 3.275
5 1.154 2.109 0.011 3.274
6 1.154 2.111 0.011 3.275
7 1.154 2.112 0.011 3.277
8 1.154 2.112 0.011 3.276
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 1.441 9.526
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.440 9.525
16 2.095 5.990 1.440 9.525
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): 780.324
User time (sec): 774.129
System time (sec): 6.195
Elapsed time (sec): 795.877
Maximum memory used (kb): 201620.
Average memory used (kb): N/A
Minor page faults: 30716
Major page faults: 63
Voluntary context switches: 195411