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 23:39:58
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 3.46
2 0.289 0.465 0.289- 16 2.56 15 2.57 20 3.18 17 3.38 18 3.46
3 0.789 0.035 0.211- 14 2.57 13 2.60 17 3.18 20 3.38 19 3.46
4 0.711 0.965 0.711- 14 2.56 13 2.62 18 3.18 19 3.38 20 3.46
5 0.789 0.465 0.211- 15 2.56 16 2.57 17 3.18 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 2.53 14 2.57 19 3.18 18 3.38 17 3.46
8 0.289 0.035 0.289- 13 2.53 14 2.56 20 3.18 17 3.38 18 3.46
9 0.993 0.250 0.565- 15 2.55 13 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 0.008 0.000 0.500- 8 2.53 7 2.53 11 2.55 9 2.55 3 2.60 4 2.62 18 4.05
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 4.09 19 4.09
15 0.000 0.500 0.500- 9 2.55 11 2.55 1 2.56 5 2.56 2 2.57 6 2.57 18 4.09 20 4.09
16 0.500 0.500 0.000- 10 2.55 12 2.55 2 2.56 6 2.56 5 2.57 1 2.57 17 4.09 19 4.09
17 0.049 0.250 0.011- 9 3.18 5 3.18 3 3.18 12 3.23 2 3.38 8 3.38 7 3.46 1 3.46
14 4.09 16 4.09
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 4.05 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
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
0.008372000 0.000000000 0.500000000
0.500000000 0.000000000 0.000000000
0.000000000 0.500000000 0.500000000
0.500000000 0.500000000 0.000000000
0.049194470 0.250000000 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
0.00837200 0.00000000 0.50000000
0.50000000 0.00000000 0.00000000
0.00000000 0.50000000 0.50000000
0.50000000 0.50000000 0.00000000
0.04919447 0.25000000 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
0.05999996 0.00000000 3.52909293
3.58337049 0.00000000 0.00000000
0.00000000 5.02067917 3.52909293
3.58337049 5.02067917 0.00000000
0.35256402 2.51033959 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) : 0.6036574E+03 (-0.5419588E+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 = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00803240
eigenvalues EBANDS = -576.93978600
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.65735863 eV
energy without entropy = 603.66539102 energy(sigma->0) = 603.66137483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9408
total energy-change (2. order) :-0.7023898E+03 (-0.6918321E+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 = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1279.33757219
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.73239517 eV
energy without entropy = -98.73239517 energy(sigma->0) = -98.73239517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13056
total energy-change (2. order) :-0.4050700E+02 (-0.4043980E+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 = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1319.84457601
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.23939899 eV
energy without entropy = -139.23939899 energy(sigma->0) = -139.23939899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9152
total energy-change (2. order) :-0.3698535E+00 (-0.3698210E+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 = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.21442955
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.60925253 eV
energy without entropy = -139.60925253 energy(sigma->0) = -139.60925253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11264
total energy-change (2. order) :-0.6443619E-02 (-0.6443540E-02)
number of electron 160.0000206 magnetization
augmentation part -16.1310950 magnetization
Broyden mixing:
rms(total) = 0.31166E+01 rms(broyden)= 0.31163E+01
rms(prec ) = 0.36157E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2177.04284886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 446.36061935
PAW double counting = 8695.42488641 -8570.76087583
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1320.22087317
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.61569615 eV
energy without entropy = -139.61569615 energy(sigma->0) = -139.61569615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8128
total energy-change (2. order) : 0.1190234E+02 (-0.3270739E+01)
number of electron 160.0000195 magnetization
augmentation part -15.2635939 magnetization
Broyden mixing:
rms(total) = 0.15974E+01 rms(broyden)= 0.15972E+01
rms(prec ) = 0.16436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4366
1.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2114.65821681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.03710550
PAW double counting = 10939.78751471 -10830.50646847
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.99669161
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.71336073 eV
energy without entropy = -127.71336073 energy(sigma->0) = -127.71336073
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.3397503E-01 (-0.2660191E+00)
number of electron 160.0000190 magnetization
augmentation part -15.3024193 magnetization
Broyden mixing:
rms(total) = 0.87428E+00 rms(broyden)= 0.87417E+00
rms(prec ) = 0.89994E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8314
1.2130 2.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2104.87508160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 447.63224930
PAW double counting = 13433.20314630 -13326.77981991
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1363.55122580
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.74733576 eV
energy without entropy = -127.74733576 energy(sigma->0) = -127.74733576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8064
total energy-change (2. order) :-0.6694383E-01 (-0.8327268E-01)
number of electron 160.0000190 magnetization
augmentation part -15.4885993 magnetization
Broyden mixing:
rms(total) = 0.15239E+00 rms(broyden)= 0.15234E+00
rms(prec ) = 0.20768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.3757 1.0576 1.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2117.42911832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.72553587
PAW double counting = 16315.00970170 -16205.27108381
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1355.47271097
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.81427958 eV
energy without entropy = -127.81427958 energy(sigma->0) = -127.81427958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) : 0.5251445E-01 (-0.2969352E-01)
number of electron 160.0000190 magnetization
augmentation part -15.3733222 magnetization
Broyden mixing:
rms(total) = 0.48467E-01 rms(broyden)= 0.48442E-01
rms(prec ) = 0.59005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3982
2.2659 1.3614 0.9827 0.9827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2112.50549328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.75154757
PAW double counting = 16167.01988061 -16058.31433483
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1359.33676115
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76176514 eV
energy without entropy = -127.76176514 energy(sigma->0) = -127.76176514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.4119925E-03 (-0.1852496E-02)
number of electron 160.0000190 magnetization
augmentation part -15.4005983 magnetization
Broyden mixing:
rms(total) = 0.22038E-01 rms(broyden)= 0.22032E-01
rms(prec ) = 0.27692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5661
2.6433 2.2772 1.0559 1.0559 0.7983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2114.84964180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.83029333
PAW double counting = 16096.63216060 -15987.50478041
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1357.49360479
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76217713 eV
energy without entropy = -127.76217713 energy(sigma->0) = -127.76217713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) :-0.1980355E-02 (-0.2914676E-03)
number of electron 160.0000190 magnetization
augmentation part -15.3952077 magnetization
Broyden mixing:
rms(total) = 0.13270E-01 rms(broyden)= 0.13269E-01
rms(prec ) = 0.15442E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4915
2.5675 2.3193 1.2256 1.0834 0.8764 0.8764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2116.20116040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96334889
PAW double counting = 16114.46514645 -16005.03009763
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.58479074
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76415748 eV
energy without entropy = -127.76415748 energy(sigma->0) = -127.76415748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9920
total energy-change (2. order) : 0.6792900E-04 (-0.6641608E-04)
number of electron 160.0000190 magnetization
augmentation part -15.3885041 magnetization
Broyden mixing:
rms(total) = 0.36258E-02 rms(broyden)= 0.36246E-02
rms(prec ) = 0.39806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5552
2.6195 2.6195 1.4350 1.4350 0.9795 0.9795 0.8184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2115.85107798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95594048
PAW double counting = 16103.81522027 -15994.46974388
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.83782440
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76408956 eV
energy without entropy = -127.76408956 energy(sigma->0) = -127.76408956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9728
total energy-change (2. order) :-0.4950219E-04 (-0.8154644E-05)
number of electron 160.0000190 magnetization
augmentation part -15.3897976 magnetization
Broyden mixing:
rms(total) = 0.28572E-02 rms(broyden)= 0.28571E-02
rms(prec ) = 0.34450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5338
2.8711 2.3201 1.8419 1.2557 1.2557 0.8889 0.9186 0.9186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2115.95899037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.95965034
PAW double counting = 16090.13032259 -15980.78636907
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.73214849
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76413906 eV
energy without entropy = -127.76413906 energy(sigma->0) = -127.76413906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9792
total energy-change (2. order) : 0.1770353E-05 (-0.5184081E-05)
number of electron 160.0000190 magnetization
augmentation part -15.3883368 magnetization
Broyden mixing:
rms(total) = 0.64357E-03 rms(broyden)= 0.64329E-03
rms(prec ) = 0.76911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
2.9993 2.5498 1.7781 1.3901 1.3901 1.2130 0.8996 0.9075 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2115.87817403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96138748
PAW double counting = 16096.18984328 -15986.86924397
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.79134599
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76413729 eV
energy without entropy = -127.76413729 energy(sigma->0) = -127.76413729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9664
total energy-change (2. order) :-0.2862271E-06 (-0.4147285E-06)
number of electron 160.0000190 magnetization
augmentation part -15.3883368 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 565.26313503
Ewald energy TEWEN = -9040.23522581
-Hartree energ DENC = -2115.90299900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 448.96225528
PAW double counting = 16095.07438482 -15985.75268315
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -1356.76849148
atomic energy EATOM = 11261.59548672
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.76413757 eV
energy without entropy = -127.76413757 energy(sigma->0) = -127.76413757
--------------------------------------------------------------------------------------------------------
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 : 3.9373 XC(G=0): -9.4178 alpha+bet :-11.1188
Fermi energy: 3.9373268432
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124 11.4618 0.00000
125 11.7427 0.00000
126 11.7548 0.00000
127 11.9015 0.00000
128 11.9040 0.00000
k-point 25 : 0.2500 -0.3333 0.5000
band No. band energies occupation
1 -45.3181 2.00000
2 -45.3181 2.00000
3 -45.3173 2.00000
4 -45.3131 2.00000
5 -23.3696 2.00000
6 -23.3683 2.00000
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12 -23.3577 2.00000
13 -23.3497 2.00000
14 -23.3496 2.00000
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16 -23.3470 2.00000
17 -22.8149 2.00000
18 -22.8132 2.00000
19 -22.8095 2.00000
20 -22.8079 2.00000
21 -8.7992 2.00000
22 -8.7980 2.00000
23 -8.6410 2.00000
24 -8.6370 2.00000
25 -8.4691 2.00000
26 -8.4665 2.00000
27 -8.2148 2.00000
28 -8.2126 2.00000
29 -8.1302 2.00000
30 -8.1277 2.00000
31 -8.0981 2.00000
32 -8.0974 2.00000
33 -7.5120 2.00000
34 -7.5041 2.00000
35 -7.3847 2.00000
36 -7.3809 2.00000
37 -7.2913 2.00000
38 -7.2856 2.00000
39 -7.1352 2.00000
40 -7.1341 2.00000
41 -7.0437 2.00000
42 -7.0407 2.00000
43 -6.8893 2.00000
44 -6.8857 2.00000
45 -0.0622 2.00000
46 -0.0605 2.00000
47 0.1126 2.00000
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50 0.5548 2.00000
51 0.5918 2.00000
52 0.6014 2.00000
53 0.9159 2.00000
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55 1.1389 2.00000
56 1.1426 2.00000
57 1.1826 2.00000
58 1.1860 2.00000
59 1.2636 2.00000
60 1.2672 2.00000
61 1.4481 2.00000
62 1.4541 2.00000
63 1.5004 2.00000
64 1.5024 2.00000
65 1.8435 2.00000
66 1.8528 2.00000
67 2.1790 2.00000
68 2.1843 2.00000
69 2.6082 2.00000
70 2.6175 2.00000
71 2.6956 2.00000
72 2.6995 2.00000
73 2.7888 2.00000
74 2.7965 2.00000
75 2.9751 2.00000
76 2.9784 2.00000
77 3.0748 2.00000
78 3.0758 2.00000
79 3.4183 2.00000
80 3.4219 2.00000
81 5.4677 0.00000
82 5.4779 0.00000
83 6.0775 0.00000
84 6.1161 0.00000
85 6.1648 0.00000
86 6.1861 0.00000
87 6.3401 0.00000
88 6.3475 0.00000
89 6.4095 0.00000
90 6.4404 0.00000
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92 6.5872 0.00000
93 7.7124 0.00000
94 7.7201 0.00000
95 7.9685 0.00000
96 8.0061 0.00000
97 8.2248 0.00000
98 8.2384 0.00000
99 8.5132 0.00000
100 8.5218 0.00000
101 8.7426 0.00000
102 8.7618 0.00000
103 8.8506 0.00000
104 8.8559 0.00000
105 9.0743 0.00000
106 9.0802 0.00000
107 9.3396 0.00000
108 9.3458 0.00000
109 9.4605 0.00000
110 9.4665 0.00000
111 9.5551 0.00000
112 9.5653 0.00000
113 9.8609 0.00000
114 9.8632 0.00000
115 10.0475 0.00000
116 10.0582 0.00000
117 10.2237 0.00000
118 10.2251 0.00000
119 10.3990 0.00000
120 10.4014 0.00000
121 11.1613 0.00000
122 11.1643 0.00000
123 11.4538 0.00000
124 11.4613 0.00000
125 11.7419 0.00000
126 11.7559 0.00000
127 11.9022 0.00000
128 11.9035 0.00000
k-point 26 : 0.5000 0.3333 0.5000
band No. band energies occupation
1 -45.3182 2.00000
2 -45.3181 2.00000
3 -45.3173 2.00000
4 -45.3132 2.00000
5 -23.3700 2.00000
6 -23.3692 2.00000
7 -23.3672 2.00000
8 -23.3667 2.00000
9 -23.3662 2.00000
10 -23.3658 2.00000
11 -23.3601 2.00000
12 -23.3576 2.00000
13 -23.3477 2.00000
14 -23.3477 2.00000
15 -23.3467 2.00000
16 -23.3452 2.00000
17 -22.8143 2.00000
18 -22.8134 2.00000
19 -22.8090 2.00000
20 -22.8083 2.00000
21 -8.8688 2.00000
22 -8.8676 2.00000
23 -8.6791 2.00000
24 -8.6779 2.00000
25 -8.4201 2.00000
26 -8.4194 2.00000
27 -8.2447 2.00000
28 -8.2442 2.00000
29 -8.0527 2.00000
30 -8.0517 2.00000
31 -8.0340 2.00000
32 -8.0329 2.00000
33 -7.5786 2.00000
34 -7.5725 2.00000
35 -7.4670 2.00000
36 -7.4648 2.00000
37 -7.2580 2.00000
38 -7.2550 2.00000
39 -7.1387 2.00000
40 -7.1368 2.00000
41 -6.9143 2.00000
42 -6.9131 2.00000
43 -6.9021 2.00000
44 -6.8978 2.00000
45 -0.1435 2.00000
46 -0.1415 2.00000
47 -0.0021 2.00000
48 0.0001 2.00000
49 0.3786 2.00000
50 0.3807 2.00000
51 0.5401 2.00000
52 0.5415 2.00000
53 0.9745 2.00000
54 0.9841 2.00000
55 1.0150 2.00000
56 1.0219 2.00000
57 1.2863 2.00000
58 1.2897 2.00000
59 1.4097 2.00000
60 1.4141 2.00000
61 1.6434 2.00000
62 1.6543 2.00000
63 1.7968 2.00000
64 1.8115 2.00000
65 1.9379 2.00000
66 1.9517 2.00000
67 2.2165 2.00000
68 2.2247 2.00000
69 2.3162 2.00000
70 2.3193 2.00000
71 2.5036 2.00000
72 2.5161 2.00000
73 2.8096 2.00000
74 2.8273 2.00000
75 2.8554 2.00000
76 2.8731 2.00000
77 2.9748 2.00000
78 2.9793 2.00000
79 3.4508 2.00000
80 3.4522 2.00000
81 5.3254 0.00000
82 5.3355 0.00000
83 6.1044 0.00000
84 6.1093 0.00000
85 6.1250 0.00000
86 6.1290 0.00000
87 6.2619 0.00000
88 6.2691 0.00000
89 6.6762 0.00000
90 6.6784 0.00000
91 6.7549 0.00000
92 6.7564 0.00000
93 7.5911 0.00000
94 7.6013 0.00000
95 7.7873 0.00000
96 7.7951 0.00000
97 8.4463 0.00000
98 8.4479 0.00000
99 8.5873 0.00000
100 8.5883 0.00000
101 8.7942 0.00000
102 8.8100 0.00000
103 9.0109 0.00000
104 9.0144 0.00000
105 9.1726 0.00000
106 9.1830 0.00000
107 9.3118 0.00000
108 9.3133 0.00000
109 9.3428 0.00000
110 9.3485 0.00000
111 9.8084 0.00000
112 9.8103 0.00000
113 10.0205 0.00000
114 10.0246 0.00000
115 10.1401 0.00000
116 10.1432 0.00000
117 10.3750 0.00000
118 10.3761 0.00000
119 10.4548 0.00000
120 10.4768 0.00000
121 11.4046 0.00000
122 11.4059 0.00000
123 11.4681 0.00000
124 11.4768 0.00000
125 11.4848 0.00000
126 11.4919 0.00000
127 11.7728 0.00000
128 11.7766 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
39.528 45.395 -0.002 -0.002 0.002 -0.002 -0.002 0.002
45.395 52.136 -0.002 -0.002 0.002 -0.003 -0.003 0.003
-0.002 -0.002 8.262 -0.000 -0.000 11.200 -0.001 -0.000
-0.002 -0.002 -0.000 8.266 0.004 -0.001 11.205 0.005
0.002 0.002 -0.000 0.004 8.266 -0.000 0.005 11.205
-0.002 -0.003 11.200 -0.001 -0.000 15.201 -0.001 -0.000
-0.002 -0.003 -0.001 11.205 0.005 -0.001 15.208 0.006
0.002 0.003 -0.000 0.005 11.205 -0.000 0.006 15.208
total augmentation occupancy for first ion, spin component: 1
9.160 -4.928 -0.146 -0.250 0.130 0.054 0.100 -0.047
-4.928 3.030 0.130 0.217 -0.117 -0.044 -0.080 0.039
-0.146 0.130 3.791 -0.001 -0.031 -1.053 0.010 0.013
-0.250 0.217 -0.001 4.338 0.553 0.010 -1.353 -0.303
0.130 -0.117 -0.031 0.553 4.356 0.012 -0.303 -1.364
0.054 -0.044 -1.053 0.010 0.012 0.314 -0.004 -0.006
0.100 -0.080 0.010 -1.353 -0.303 -0.004 0.450 0.137
-0.047 0.039 0.013 -0.303 -1.364 -0.006 0.137 0.455
------------------------ 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 -3052.09422 -2954.33263 -3033.83405 0.08261 -0.26968 -0.42354
Hartree 685.99645 738.59898 691.31216 0.02998 -0.08929 -0.13939
E(xc) -591.87623 -591.70461 -591.82475 0.00012 -0.00055 -0.00103
Local -508.77650 -659.45800 -532.07027 -0.11683 0.35698 0.57341
n-local 708.30082 709.73394 709.44002 0.00164 0.00171 0.00799
augment -226.21510 -226.24679 -226.49148 0.00058 -0.00224 -0.00497
Kinetic 2417.48945 2416.27846 2415.98931 0.00678 -0.01665 -0.04158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.9121973 -1.8675056 -2.2159270 0.0048727 -0.0197278 -0.0291195
in kB -6.0316485 -5.8906772 -6.9897038 0.0153699 -0.0622274 -0.0918518
external PRESSURE = -6.3040099 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
-----------------------------------------------------------------------------------------------
0.124E+02 -.125E+02 -.189E+02 -.127E+02 0.128E+02 0.190E+02 0.254E+00 -.249E+00 -.112E+00 0.275E-03 -.182E-03 0.786E-04
-.124E+02 0.125E+02 -.188E+02 0.127E+02 -.127E+02 0.189E+02 -.256E+00 0.247E+00 -.112E+00 0.955E-04 0.187E-03 -.274E-03
-.135E+02 -.118E+02 0.140E+02 0.136E+02 0.120E+02 -.142E+02 -.136E+00 -.294E+00 0.317E+00 0.179E-03 -.186E-03 0.319E-03
0.768E+01 0.115E+02 0.235E+02 -.812E+01 -.118E+02 -.234E+02 0.479E+00 0.301E+00 -.234E-01 0.317E-03 0.174E-03 -.124E-03
-.123E+02 0.127E+02 0.188E+02 0.125E+02 -.129E+02 -.189E+02 -.253E+00 0.252E+00 0.107E+00 -.268E-03 0.190E-03 -.848E-04
0.122E+02 -.127E+02 0.189E+02 -.125E+02 0.130E+02 -.190E+02 0.250E+00 -.254E+00 0.108E+00 -.104E-03 -.184E-03 0.285E-03
0.115E+02 0.136E+02 -.239E+02 -.118E+02 -.137E+02 0.238E+02 0.389E+00 0.201E+00 0.134E+00 -.211E-03 0.188E-03 -.435E-03
-.171E+02 -.139E+02 -.138E+02 0.171E+02 0.140E+02 0.141E+02 0.440E-01 -.184E+00 -.301E+00 -.427E-03 -.200E-03 0.231E-03
-.938E+01 0.346E+00 -.300E+02 0.942E+01 -.327E+00 0.302E+02 -.136E-01 -.200E-01 -.253E+00 0.833E-04 -.335E-03 -.233E-04
0.118E+02 -.934E-02 -.300E+02 -.118E+02 0.719E-02 0.303E+02 -.115E-02 0.393E-02 -.232E+00 -.466E-04 -.331E-03 0.927E-05
0.157E+02 0.798E-01 0.300E+02 -.158E+02 -.761E-01 -.303E+02 0.932E-01 0.393E-02 0.252E+00 -.153E-04 0.342E-03 0.236E-04
-.133E+02 -.323E-01 0.300E+02 0.134E+02 0.309E-01 -.303E+02 -.109E+00 0.136E-02 0.268E+00 0.406E-04 0.329E-03 -.908E-05
0.120E+02 -.887E+00 0.143E+00 -.119E+02 0.916E+00 -.154E+00 -.559E+00 0.288E-02 -.424E-02 0.449E-04 -.140E-05 -.142E-04
-.243E+01 -.188E-01 -.171E+00 0.294E+01 0.711E-13 -.506E-13 -.164E+00 0.927E-02 0.632E-01 0.653E-04 -.148E-04 -.190E-04
0.859E+00 -.121E-01 0.313E-02 -.837E+00 0.142E-13 0.446E-13 -.122E-01 0.445E-02 -.117E-02 0.590E-04 0.126E-05 -.126E-06
-.524E+00 -.976E-03 0.136E-02 0.516E+00 -.711E-13 -.506E-13 0.678E-02 0.168E-02 -.214E-02 -.371E-04 0.106E-04 0.230E-05
0.328E+02 -.219E+00 0.130E+02 -.325E+02 0.249E+00 -.129E+02 -.328E+00 -.176E-01 -.805E-01 -.131E-03 0.110E-04 -.199E-03
-.344E+02 0.868E+00 0.130E+02 0.341E+02 -.895E+00 -.129E+02 0.333E+00 0.311E-02 -.954E-01 0.970E-04 -.128E-05 -.221E-03
-.304E+02 -.270E+00 -.129E+02 0.299E+02 0.293E+00 0.129E+02 0.430E+00 -.132E-01 0.807E-01 0.135E-03 0.494E-05 0.209E-03
0.287E+02 0.735E+00 -.130E+02 -.282E+02 -.753E+00 0.129E+02 -.426E+00 -.437E-05 0.676E-01 -.134E-03 0.124E-05 0.217E-03
-----------------------------------------------------------------------------------------------
-.243E-01 -.575E-03 -.181E+00 -.284E-13 0.141E-13 0.142E-13 0.219E-01 0.652E-03 0.181E+00 0.182E-04 0.299E-05 -.280E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.019325 -0.032891 -0.016896
2.07020 4.67217 2.03869 -0.021870 0.032284 -0.014598
5.65357 0.34851 1.49040 -0.007909 -0.046695 0.060555
5.09654 9.69285 5.01949 0.034502 0.043919 0.013799
5.65357 4.67217 1.49040 -0.021229 0.039375 0.012657
5.09654 5.36919 5.01949 0.017383 -0.039884 0.016298
1.51317 9.69285 5.56779 0.046418 0.022311 0.049102
2.07020 0.34851 2.03869 0.030006 -0.023080 -0.042263
7.11856 2.51034 3.98833 0.028609 -0.000663 -0.009201
3.63155 7.53102 0.45924 -0.040406 0.001438 0.000238
0.04818 7.53102 3.06986 0.009400 0.007936 0.014389
3.53519 2.51034 6.59895 -0.021409 0.000254 0.023104
0.06000 0.00000 3.52909 -0.466937 0.031722 -0.015611
3.58337 0.00000 0.00000 0.348322 -0.009522 -0.107811
0.00000 5.02068 3.52909 0.009966 -0.007639 0.001956
3.58337 5.02068 0.00000 -0.001408 0.000707 -0.000782
0.35256 2.51034 0.08055 -0.018944 0.011903 -0.018746
3.23081 7.53102 3.60964 0.037988 -0.023147 -0.003429
6.81418 7.53102 6.97764 -0.052083 0.009708 0.011180
3.93593 2.51034 3.44855 0.070277 -0.018037 0.026058
-----------------------------------------------------------------------------------
total drift: -0.002393 0.000080 0.000050
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.7641375737 eV
energy without entropy= -127.7641375737 energy(sigma->0) = -127.76413757
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response reoptimize wavefunctions
Linear response G [H, r] |phi>, progress :
Direction: 1
----------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -652.86348173 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -598.47128639 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.27471811 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.64888580 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.93409530 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97438597 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.96136324 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97471030 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97167705 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97151159 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97142098 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97110466 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97096275 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97100914 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97105193 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97117322 eV
---------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.97114622 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 2
----------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -643.67237965 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.99020015 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.85591979 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.24391678 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.52683501 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.56918395 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57674665 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57861358 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57852386 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57843169 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57858883 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57841545 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57863721 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57843107 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57863095 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57843810 eV
---------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.57863362 eV
---------------------------------------------------
------------------------ aborting loop because EDIFF is reached ----------------------------------------
--------------------------------------------------------------------------------------------------------
Linear response G [H, r] |phi>, progress :
Direction: 3
----------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
free energy TOTEN = -653.15692484 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
free energy TOTEN = -597.69056813 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
free energy TOTEN = -605.46618880 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
free energy TOTEN = -606.75838106 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.05530569 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.14203757 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.14908213 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.16116905 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.16827042 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17369629 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17260402 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17347285 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17301276 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17322049 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17292010 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17311289 eV
---------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
free energy TOTEN = -607.17302564 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 = -11.72675340
---------------------------------------------------
free energy TOTEN = -11.72675340 eV
energy without entropy = -11.72675340
----------------------------------------- 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 = -13.38247386
---------------------------------------------------
free energy TOTEN = -13.38247386 eV
energy without entropy = -13.38247386
----------------------------------------- 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 = -13.43906597
---------------------------------------------------
free energy TOTEN = -13.43906597 eV
energy without entropy = -13.43906597
----------------------------------------- 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 = -13.44637877
---------------------------------------------------
free energy TOTEN = -13.44637877 eV
energy without entropy = -13.44637877
----------------------------------------- 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 = -13.44752127
---------------------------------------------------
free energy TOTEN = -13.44752127 eV
energy without entropy = -13.44752127
----------------------------------------- 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 = -13.44768945
---------------------------------------------------
free energy TOTEN = -13.44768945 eV
energy without entropy = -13.44768945
----------------------------------------- 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 = -13.44772011
---------------------------------------------------
free energy TOTEN = -13.44772011 eV
energy without entropy = -13.44772011
----------------------------------------- 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 = -13.44772634
---------------------------------------------------
free energy TOTEN = -13.44772634 eV
energy without entropy = -13.44772634
----------------------------------------- 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 = -13.44772816
---------------------------------------------------
free energy TOTEN = -13.44772816 eV
energy without entropy = -13.44772816
----------------------------------------- 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 = -13.44772860
---------------------------------------------------
free energy TOTEN = -13.44772860 eV
energy without entropy = -13.44772860
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 26.895 0.003 0.009
dielectric tensor component 1 : 10.582 0.001 0.003
--------------------------------------------------------------------------------------------------------
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 = -11.71188760
---------------------------------------------------
free energy TOTEN = -11.71188760 eV
energy without entropy = -11.71188760
----------------------------------------- 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 = -13.13524768
---------------------------------------------------
free energy TOTEN = -13.13524768 eV
energy without entropy = -13.13524768
----------------------------------------- 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 = -13.18357222
---------------------------------------------------
free energy TOTEN = -13.18357222 eV
energy without entropy = -13.18357222
----------------------------------------- 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 = -13.19020517
---------------------------------------------------
free energy TOTEN = -13.19020517 eV
energy without entropy = -13.19020517
----------------------------------------- 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 = -13.19115286
---------------------------------------------------
free energy TOTEN = -13.19115286 eV
energy without entropy = -13.19115286
----------------------------------------- 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 = -13.19131799
---------------------------------------------------
free energy TOTEN = -13.19131799 eV
energy without entropy = -13.19131799
----------------------------------------- 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 = -13.19135093
---------------------------------------------------
free energy TOTEN = -13.19135093 eV
energy without entropy = -13.19135093
----------------------------------------- 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 = -13.19135861
---------------------------------------------------
free energy TOTEN = -13.19135861 eV
energy without entropy = -13.19135861
----------------------------------------- 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 = -13.19136082
---------------------------------------------------
free energy TOTEN = -13.19136082 eV
energy without entropy = -13.19136082
----------------------------------------- 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 = -13.19136146
---------------------------------------------------
free energy TOTEN = -13.19136146 eV
energy without entropy = -13.19136146
----------------------------------------- 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 = -13.19136166
---------------------------------------------------
free energy TOTEN = -13.19136166 eV
energy without entropy = -13.19136166
----------------------------------------- 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 = -13.19136172
---------------------------------------------------
free energy TOTEN = -13.19136172 eV
energy without entropy = -13.19136172
----------------------------------------- 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 = -13.19136175
---------------------------------------------------
free energy TOTEN = -13.19136175 eV
energy without entropy = -13.19136175
----------------------------------------- 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 = -13.19136175
---------------------------------------------------
free energy TOTEN = -13.19136175 eV
energy without entropy = -13.19136175
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 2 : 0.003 26.383 -0.002
dielectric tensor component 2 : 0.001 10.399 -0.001
--------------------------------------------------------------------------------------------------------
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 = -11.32747165
---------------------------------------------------
free energy TOTEN = -11.32747165 eV
energy without entropy = -11.32747165
----------------------------------------- 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 = -12.97430938
---------------------------------------------------
free energy TOTEN = -12.97430938 eV
energy without entropy = -12.97430938
----------------------------------------- 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 = -13.02746965
---------------------------------------------------
free energy TOTEN = -13.02746965 eV
energy without entropy = -13.02746965
----------------------------------------- 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 = -13.03412023
---------------------------------------------------
free energy TOTEN = -13.03412023 eV
energy without entropy = -13.03412023
----------------------------------------- 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 = -13.03518388
---------------------------------------------------
free energy TOTEN = -13.03518388 eV
energy without entropy = -13.03518388
----------------------------------------- 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 = -13.03535049
---------------------------------------------------
free energy TOTEN = -13.03535049 eV
energy without entropy = -13.03535049
----------------------------------------- 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 = -13.03537958
---------------------------------------------------
free energy TOTEN = -13.03537958 eV
energy without entropy = -13.03537958
----------------------------------------- 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 = -13.03538689
---------------------------------------------------
free energy TOTEN = -13.03538689 eV
energy without entropy = -13.03538689
----------------------------------------- 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 = -13.03538873
---------------------------------------------------
free energy TOTEN = -13.03538873 eV
energy without entropy = -13.03538873
----------------------------------------- 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 = -13.03538925
---------------------------------------------------
free energy TOTEN = -13.03538925 eV
energy without entropy = -13.03538925
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03538938
---------------------------------------------------
free energy TOTEN = -13.03538938 eV
energy without entropy = -13.03538938
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = 0.00000000
-V(xc)+E(xc) XCENC = 0.00000000
PAW double counting = 0.00000000 0.00000000
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -13.03538942
---------------------------------------------------
free energy TOTEN = -13.03538942 eV
energy without entropy = -13.03538942
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 3 : 0.009 -0.002 26.071
dielectric tensor component 3 : 0.003 -0.001 10.288
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
10.581577 0.000957 0.003227
0.001009 10.398924 -0.000708
0.003373 -0.000702 10.287785
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 = -11.72675340
---------------------------------------------------
free energy TOTEN = -11.72675340 eV
energy without entropy = -11.72675340
----------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60363E+00 rms(broyden)= 0.60333E+00
rms(prec ) = 0.79164E+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 = -13.38247386
---------------------------------------------------
free energy TOTEN = -13.38247386 eV
energy without entropy = -13.38247386
----------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30211E+00 rms(broyden)= 0.30208E+00
rms(prec ) = 0.37874E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7610
1.7610
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.34733302
-V(xc)+E(xc) XCENC = 0.24858131
PAW double counting = 1.42839128 -1.42878276
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.30273179
---------------------------------------------------
free energy TOTEN = -12.40187498 eV
energy without entropy = -12.40187498
----------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10482E+00 rms(broyden)= 0.10476E+00
rms(prec ) = 0.12344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7999
1.4526 2.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06586739
-V(xc)+E(xc) XCENC = 0.90724521
PAW double counting = 4.66685449 -4.66457367
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.93004068
---------------------------------------------------
free energy TOTEN = -12.08638204 eV
energy without entropy = -12.08638204
----------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.34473E-01 rms(broyden)= 0.34436E-01
rms(prec ) = 0.41410E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.3546 0.9186 1.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.20155224
-V(xc)+E(xc) XCENC = 1.20006990
PAW double counting = 5.59513124 -5.59024288
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.94379476
---------------------------------------------------
free energy TOTEN = -11.94038874 eV
energy without entropy = -11.94038874
----------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14582E-01 rms(broyden)= 0.14543E-01
rms(prec ) = 0.16366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
2.1360 2.1360 0.9095 1.4196
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27071113
-V(xc)+E(xc) XCENC = 1.34149119
PAW double counting = 5.75512420 -5.74931271
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01073270
---------------------------------------------------
free energy TOTEN = -11.93414115 eV
energy without entropy = -11.93414115
----------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59430E-02 rms(broyden)= 0.59197E-02
rms(prec ) = 0.68535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6608
2.8503 2.0267 1.4121 1.1676 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29059069
-V(xc)+E(xc) XCENC = 1.37362991
PAW double counting = 5.54681177 -5.54112430
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.00226211
---------------------------------------------------
free energy TOTEN = -11.91353542 eV
energy without entropy = -11.91353542
----------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.27854E-02 rms(broyden)= 0.27769E-02
rms(prec ) = 0.30031E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6531
2.8952 2.4624 1.5346 1.3013 0.9399 0.7852
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30286604
-V(xc)+E(xc) XCENC = 1.40168217
PAW double counting = 5.48519456 -5.47943822
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.02166170
---------------------------------------------------
free energy TOTEN = -11.91708924 eV
energy without entropy = -11.91708924
----------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.64329E-03 rms(broyden)= 0.63609E-03
rms(prec ) = 0.70065E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6053
2.9984 2.4424 1.7610 1.3532 1.1196 0.8640 0.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30488769
-V(xc)+E(xc) XCENC = 1.40432591
PAW double counting = 5.42650008 -5.42081900
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01744631
---------------------------------------------------
free energy TOTEN = -11.91232701 eV
energy without entropy = -11.91232701
----------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26431E-03 rms(broyden)= 0.26091E-03
rms(prec ) = 0.29155E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
3.1160 2.5396 1.8533 1.3085 1.3085 0.8735 0.8735 0.7438
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30556559
-V(xc)+E(xc) XCENC = 1.40532939
PAW double counting = 5.42843154 -5.42275676
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01814595
---------------------------------------------------
free energy TOTEN = -11.91270737 eV
energy without entropy = -11.91270737
----------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28946E-03 rms(broyden)= 0.28899E-03
rms(prec ) = 0.30835E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6122
3.1184 2.4375 2.4375 1.4941 1.4941 1.0294 1.0294 0.8316 0.6379
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30563752
-V(xc)+E(xc) XCENC = 1.40563945
PAW double counting = 5.42706665 -5.42139512
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01822106
---------------------------------------------------
free energy TOTEN = -11.91254761 eV
energy without entropy = -11.91254761
----------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.54369E-04 rms(broyden)= 0.53821E-04
rms(prec ) = 0.61971E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6106
3.1857 2.6090 2.6090 1.7087 1.4663 1.1586 1.0528 0.8713 0.8042 0.6402
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30551313
-V(xc)+E(xc) XCENC = 1.40554102
PAW double counting = 5.43291809 -5.42724501
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01879786
---------------------------------------------------
free energy TOTEN = -11.91309689 eV
energy without entropy = -11.91309689
----------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39703E-04 rms(broyden)= 0.39574E-04
rms(prec ) = 0.41436E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5436
3.2895 2.6987 2.5529 1.7105 1.4979 1.1747 1.1035 0.8917 0.8409 0.6758
0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30545442
-V(xc)+E(xc) XCENC = 1.40552515
PAW double counting = 5.43365204 -5.42797947
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01886117
---------------------------------------------------
free energy TOTEN = -11.91311788 eV
energy without entropy = -11.91311788
----------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13151E-04 rms(broyden)= 0.12997E-04
rms(prec ) = 0.14064E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
3.3892 2.8191 2.5216 1.7594 1.5308 1.2970 1.0379 0.9614 0.9614 0.8415
0.6484 0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30545426
-V(xc)+E(xc) XCENC = 1.40553466
PAW double counting = 5.43407396 -5.42840146
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01836769
---------------------------------------------------
free energy TOTEN = -11.91261479 eV
energy without entropy = -11.91261479
----------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.16280E-04 rms(broyden)= 0.16251E-04
rms(prec ) = 0.16937E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5163
3.5248 2.8682 2.4669 2.0707 1.6382 1.3361 1.1874 1.0374 1.0374 0.8555
0.7366 0.6256 0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544663
-V(xc)+E(xc) XCENC = 1.40552960
PAW double counting = 5.43429484 -5.42862252
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01911866
---------------------------------------------------
free energy TOTEN = -11.91336338 eV
energy without entropy = -11.91336338
----------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.63250E-05 rms(broyden)= 0.62715E-05
rms(prec ) = 0.65072E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
3.6613 2.9026 2.4626 2.2399 1.6861 1.3630 1.2623 1.0322 1.0322 0.8667
0.8038 0.6461 0.5025 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544500
-V(xc)+E(xc) XCENC = 1.40552901
PAW double counting = 5.43433513 -5.42866300
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01861565
---------------------------------------------------
free energy TOTEN = -11.91285951 eV
energy without entropy = -11.91285951
----------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10256E-04 rms(broyden)= 0.10244E-04
rms(prec ) = 0.10518E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
3.5809 2.9076 2.5064 2.2938 1.6778 1.3518 1.1560 1.1560 1.1092 0.8728
0.7685 0.6645 0.6645 0.4126 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544408
-V(xc)+E(xc) XCENC = 1.40552834
PAW double counting = 5.43442681 -5.42875472
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01895321
---------------------------------------------------
free energy TOTEN = -11.91319686 eV
energy without entropy = -11.91319686
----------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59530E-05 rms(broyden)= 0.59370E-05
rms(prec ) = 0.60511E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
3.5916 2.9100 2.5096 2.3283 1.6586 1.2542 1.2542 1.1346 1.1346 0.8658
0.7497 0.6465 0.6465 0.5893 0.2991 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544352
-V(xc)+E(xc) XCENC = 1.40552684
PAW double counting = 5.43442275 -5.42875067
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01855777
---------------------------------------------------
free energy TOTEN = -11.91280236 eV
energy without entropy = -11.91280236
----------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.94773E-05 rms(broyden)= 0.94702E-05
rms(prec ) = 0.96685E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
3.6124 2.9173 2.5016 2.3431 1.6699 1.2766 1.2766 1.1215 1.1215 0.8661
0.7669 0.6185 0.5955 0.5955 0.3166 0.2379 0.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544340
-V(xc)+E(xc) XCENC = 1.40552681
PAW double counting = 5.43442769 -5.42875562
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01958281
---------------------------------------------------
free energy TOTEN = -11.91382734 eV
energy without entropy = -11.91382734
----------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59295E-05 rms(broyden)= 0.59205E-05
rms(prec ) = 0.60606E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
3.6258 2.9176 2.4942 2.3503 1.6723 1.2865 1.2865 1.1103 1.1103 0.8670
0.7688 0.6183 0.5850 0.5850 0.2861 0.0650 0.2067 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544344
-V(xc)+E(xc) XCENC = 1.40552692
PAW double counting = 5.43443537 -5.42876332
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01873424
---------------------------------------------------
free energy TOTEN = -11.91297871 eV
energy without entropy = -11.91297871
----------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.93118E-05 rms(broyden)= 0.93054E-05
rms(prec ) = 0.94629E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1729
3.6252 2.9120 2.4928 2.3372 1.6528 1.2528 1.2528 1.1275 1.1275 0.8648
0.7445 0.6344 0.6344 0.5958 0.2899 0.2821 0.2821 0.0371 0.1393
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544348
-V(xc)+E(xc) XCENC = 1.40552704
PAW double counting = 5.43443622 -5.42876417
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01875794
---------------------------------------------------
free energy TOTEN = -11.91300233 eV
energy without entropy = -11.91300233
----------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60694E-05 rms(broyden)= 0.60623E-05
rms(prec ) = 0.61400E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
3.6140 2.9117 2.4825 2.3835 1.6522 1.2519 1.2519 1.1548 1.1548 0.8693
0.7272 0.6880 0.6880 0.5808 0.2978 0.2978 0.2724 0.2724 0.0345 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544340
-V(xc)+E(xc) XCENC = 1.40552708
PAW double counting = 5.43443758 -5.42876552
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01862059
---------------------------------------------------
free energy TOTEN = -11.91286485 eV
energy without entropy = -11.91286485
----------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.82144E-05 rms(broyden)= 0.82088E-05
rms(prec ) = 0.83924E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0885
3.6117 2.9096 2.4939 2.3781 1.6514 1.2355 1.2355 1.1731 1.1731 0.8683
0.7321 0.6981 0.6981 0.5952 0.3002 0.3002 0.2817 0.2817 0.1308 0.0340
0.0762
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544339
-V(xc)+E(xc) XCENC = 1.40552696
PAW double counting = 5.43443596 -5.42876391
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01854279
---------------------------------------------------
free energy TOTEN = -11.91278717 eV
energy without entropy = -11.91278717
----------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.59441E-05 rms(broyden)= 0.59354E-05
rms(prec ) = 0.60907E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
3.6141 2.9103 2.4965 2.3734 1.6523 1.2441 1.2441 1.1658 1.1658 0.8689
0.7355 0.6879 0.6879 0.5957 0.3014 0.3014 0.2784 0.2784 0.0276 0.0352
0.0931 0.1286
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544341
-V(xc)+E(xc) XCENC = 1.40552699
PAW double counting = 5.43443724 -5.42876518
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01880387
---------------------------------------------------
free energy TOTEN = -11.91304824 eV
energy without entropy = -11.91304824
----------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.79386E-05 rms(broyden)= 0.79306E-05
rms(prec ) = 0.80722E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
3.6052 2.9097 2.5310 2.3267 1.6533 1.2575 1.2575 1.1753 1.1753 0.8722
0.7515 0.6540 0.6540 0.6030 0.3304 0.3304 0.2263 0.2263 0.0318 0.0392
0.1488 0.1488 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544341
-V(xc)+E(xc) XCENC = 1.40552702
PAW double counting = 5.43443772 -5.42876567
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01877973
---------------------------------------------------
free energy TOTEN = -11.91302406 eV
energy without entropy = -11.91302406
----------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.66754E-05 rms(broyden)= 0.66691E-05
rms(prec ) = 0.67457E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
3.6027 2.9087 2.5305 2.3234 1.6515 1.2570 1.2570 1.1734 1.1734 0.8714
0.7489 0.6590 0.6590 0.6016 0.3467 0.3467 0.2558 0.2558 0.1463 0.1463
0.0289 0.0353 0.0740 0.1472
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544348
-V(xc)+E(xc) XCENC = 1.40552707
PAW double counting = 5.43444415 -5.42877209
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01893848
---------------------------------------------------
free energy TOTEN = -11.91318283 eV
energy without entropy = -11.91318283
----------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.84793E-05 rms(broyden)= 0.84736E-05
rms(prec ) = 0.86753E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
3.6153 2.9124 2.5187 2.3302 1.6575 1.2766 1.2766 1.1564 1.1564 0.8719
0.7489 0.6806 0.6806 0.6049 0.2913 0.2913 0.1289 0.2646 0.2646 0.2539
0.1288 0.1288 0.0285 0.0350 0.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544348
-V(xc)+E(xc) XCENC = 1.40552707
PAW double counting = 5.43444363 -5.42877157
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01878694
---------------------------------------------------
free energy TOTEN = -11.91303129 eV
energy without entropy = -11.91303129
----------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.65147E-05 rms(broyden)= 0.65062E-05
rms(prec ) = 0.65839E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8991
3.6160 2.9123 2.5182 2.3303 1.6571 1.2760 1.2760 1.1565 1.1565 0.8719
0.7490 0.6820 0.6820 0.6053 0.2869 0.2869 0.1293 0.2685 0.2685 0.2521
0.0058 0.1293 0.1293 0.0286 0.0351 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544350
-V(xc)+E(xc) XCENC = 1.40552711
PAW double counting = 5.43444342 -5.42877136
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01891406
---------------------------------------------------
free energy TOTEN = -11.91315840 eV
energy without entropy = -11.91315840
----------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.74748E-05 rms(broyden)= 0.74700E-05
rms(prec ) = 0.76184E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8716
3.6121 2.9145 2.5163 2.3334 1.6570 1.2894 1.2894 1.1464 1.1464 0.8705
0.7487 0.6993 0.6993 0.6089 0.3126 0.3126 0.1453 0.2797 0.1858 0.1858
0.1672 0.1672 0.0493 0.0493 0.0294 0.0357 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544350
-V(xc)+E(xc) XCENC = 1.40552707
PAW double counting = 5.43444297 -5.42877091
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01886358
---------------------------------------------------
free energy TOTEN = -11.91310795 eV
energy without entropy = -11.91310795
----------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.69510E-05 rms(broyden)= 0.69445E-05
rms(prec ) = 0.70303E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
3.6097 2.9143 2.5148 2.3431 1.6597 1.2926 1.2926 1.1458 1.1458 0.8703
0.7515 0.6834 0.6834 0.6096 0.3250 0.3250 0.2832 0.1453 0.2137 0.2137
0.0907 0.1396 0.1396 0.0300 0.0372 0.0472 0.0472 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30544349
-V(xc)+E(xc) XCENC = 1.40552700
PAW double counting = 5.43444273 -5.42877068
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.01870723
---------------------------------------------------
free energy TOTEN = -11.91295166 eV
energy without entropy = -11.91295166
------------------------ aborting loop because EDIFF is reached ----------------------------------------
change of polarisation eV/A/(eV/A) component 1 : 25.104 0.003 0.014
dielectric tensor component 1 : 9.944 0.001 0.005
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (e Angst)
-----------------------------------------------------------------------------
0.01440 -0.04512 0.21038 ( 0.05433 0.00404 -0.01937)
-0.04512 0.28396 0.02755 ( 0.00404 -0.00076 -0.00791)
0.21041 0.02754 -0.19284 ( -0.01937 -0.00791 0.08110)
PIEZOELECTRIC TENSOR FIELD DIRECTION 1 (C/m^2)
-----------------------------------------------------------------------------
0.00045 -0.00142 0.00664
-0.00142 0.00896 0.00087
0.00664 0.00087 -0.00608
POSITION DIRECTION 1 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -4.40582 0.04794 -2.12753 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 -4.39924 0.04813 2.12788 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -4.44388 -0.07351 -2.05931 ( 0.82123 6.00000)
5.09654 9.69285 5.01949 -4.33893 -0.01432 2.02815 ( 0.82122 6.00000)
5.65357 4.67217 1.49040 -4.39205 0.04966 -2.13004 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 -4.39677 0.04969 2.12881 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -4.29403 -0.02767 -2.18474 ( 0.82194 6.00000)
2.07020 0.34851 2.03869 -4.38552 -0.08437 2.20482 ( 0.82205 6.00000)
7.11856 2.51034 3.98833 -1.96623 0.02686 -0.19031 ( 0.82223 6.00000)
3.63155 7.53102 0.45924 -1.95722 -0.02510 0.19755 ( 0.82227 6.00000)
0.04818 7.53102 3.06986 -1.95341 -0.02883 -0.21743 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -1.95905 0.02513 0.20518 ( 0.82230 6.00000)
0.06000 0.00000 3.52909 7.94867 -0.03774 0.66181 ( -0.29134 12.00000)
3.58337 0.00000 0.00000 7.97548 -0.03441 -0.64379 ( -0.29209 12.00000)
0.00000 5.02068 3.52909 8.02900 0.03899 0.66505 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 8.02763 0.03714 -0.66365 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 2.69707 0.04541 -0.22347 ( 1.67369 10.00000)
3.23081 7.53102 3.60964 2.68525 -0.01566 0.20178 ( 1.67397 10.00000)
6.81418 7.53102 6.97764 2.69389 -0.04584 -0.18852 ( 1.67356 10.00000)
3.93593 2.51034 3.44855 2.69504 0.01822 0.20790 ( 1.67333 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.14013 -0.00028 0.00016
--------------------------------------------------------------------------------------------------------
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 = -11.71188760
---------------------------------------------------
free energy TOTEN = -11.71188760 eV
energy without entropy = -11.71188760
----------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60251E+00 rms(broyden)= 0.60196E+00
rms(prec ) = 0.79406E+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 = -13.13524768
---------------------------------------------------
free energy TOTEN = -13.13524768 eV
energy without entropy = -13.13524768
----------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30174E+00 rms(broyden)= 0.30165E+00
rms(prec ) = 0.37823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7615
1.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.35073816
-V(xc)+E(xc) XCENC = 0.24853225
PAW double counting = 1.39805557 -1.39865511
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -12.13678112
---------------------------------------------------
free energy TOTEN = -12.23958657 eV
energy without entropy = -12.23958657
----------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.10496E+00 rms(broyden)= 0.10485E+00
rms(prec ) = 0.12341E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8947
1.5295 2.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.06694637
-V(xc)+E(xc) XCENC = 0.90147062
PAW double counting = 4.65822899 -4.65606182
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.73619091
---------------------------------------------------
free energy TOTEN = -11.89949949 eV
energy without entropy = -11.89949949
----------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28040E-01 rms(broyden)= 0.27965E-01
rms(prec ) = 0.33023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6550
1.1091 1.7305 2.1254
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.22258900
-V(xc)+E(xc) XCENC = 1.24022035
PAW double counting = 5.75595345 -5.75073405
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.82361067
---------------------------------------------------
free energy TOTEN = -11.80075992 eV
energy without entropy = -11.80075992
----------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14239E-01 rms(broyden)= 0.14174E-01
rms(prec ) = 0.16054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7494
2.6715 1.0929 1.3515 1.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.27060308
-V(xc)+E(xc) XCENC = 1.32391065
PAW double counting = 5.63217661 -5.62666239
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.83575436
---------------------------------------------------
free energy TOTEN = -11.77693256 eV
energy without entropy = -11.77693256
----------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61143E-02 rms(broyden)= 0.60827E-02
rms(prec ) = 0.64215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7439
2.6164 2.5436 1.5182 1.1315 0.9098
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.29981122
-V(xc)+E(xc) XCENC = 1.38525898
PAW double counting = 5.47328855 -5.46759656
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85113004
---------------------------------------------------
free energy TOTEN = -11.75999029 eV
energy without entropy = -11.75999029
----------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14433E-02 rms(broyden)= 0.14052E-02
rms(prec ) = 0.16323E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7236
3.0117 2.3463 1.6334 1.4776 1.0535 0.8192
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30457050
-V(xc)+E(xc) XCENC = 1.39219238
PAW double counting = 5.34021765 -5.33465467
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85114829
---------------------------------------------------
free energy TOTEN = -11.75796343 eV
energy without entropy = -11.75796343
----------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.58616E-03 rms(broyden)= 0.56928E-03
rms(prec ) = 0.63680E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
3.2143 2.5835 1.8010 1.2863 1.2863 0.8854 0.8854
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30686147
-V(xc)+E(xc) XCENC = 1.39693933
PAW double counting = 5.33028442 -5.32472768
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85241003
---------------------------------------------------
free energy TOTEN = -11.75677544 eV
energy without entropy = -11.75677544
----------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61586E-03 rms(broyden)= 0.61256E-03
rms(prec ) = 0.64751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7135
3.1893 2.5984 2.2501 1.4873 1.4873 1.0091 1.0091 0.6769
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30730727
-V(xc)+E(xc) XCENC = 1.39738742
PAW double counting = 5.32069332 -5.31515319
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85216561
---------------------------------------------------
free energy TOTEN = -11.75654533 eV
energy without entropy = -11.75654533
----------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13543E-03 rms(broyden)= 0.13292E-03
rms(prec ) = 0.14667E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7109
3.4052 2.6910 2.5076 1.6769 1.3652 1.1843 0.9762 0.9222 0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30707674
-V(xc)+E(xc) XCENC = 1.39726663
PAW double counting = 5.33112978 -5.32558762
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85236664
---------------------------------------------------
free energy TOTEN = -11.75663459 eV
energy without entropy = -11.75663459
----------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.86371E-04 rms(broyden)= 0.85664E-04
rms(prec ) = 0.87944E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
3.3585 2.6717 2.6717 1.6864 1.4664 1.3048 1.0443 0.8985 0.8985 0.6550
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30698214
-V(xc)+E(xc) XCENC = 1.39730687
PAW double counting = 5.33346301 -5.32791957
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85250172
---------------------------------------------------
free energy TOTEN = -11.75663355 eV
energy without entropy = -11.75663355
----------------------------------------- Iteration 2( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21558E-04 rms(broyden)= 0.21045E-04
rms(prec ) = 0.23082E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
3.5518 2.8376 2.4938 1.8243 1.5470 1.3000 1.1883 0.9651 0.9651 0.7436
0.6350
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30695884
-V(xc)+E(xc) XCENC = 1.39725301
PAW double counting = 5.33530750 -5.32976356
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85248511
---------------------------------------------------
free energy TOTEN = -11.75664700 eV
energy without entropy = -11.75664700
----------------------------------------- Iteration 2( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20154E-04 rms(broyden)= 0.20085E-04
rms(prec ) = 0.20670E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6023
3.6768 2.8280 2.5484 2.0046 1.5812 1.3126 1.2123 0.9962 0.9962 0.8881
0.6722 0.5111
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694685
-V(xc)+E(xc) XCENC = 1.39725202
PAW double counting = 5.33530149 -5.32975807
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249780
---------------------------------------------------
free energy TOTEN = -11.75664921 eV
energy without entropy = -11.75664921
----------------------------------------- Iteration 2( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.50259E-05 rms(broyden)= 0.49455E-05
rms(prec ) = 0.56062E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6274
3.4829 2.9504 2.7049 2.1975 1.8916 1.3910 1.3910 1.1760 0.9802 0.9597
0.8641 0.6686 0.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694443
-V(xc)+E(xc) XCENC = 1.39725330
PAW double counting = 5.33562641 -5.33008305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85250057
---------------------------------------------------
free energy TOTEN = -11.75664834 eV
energy without entropy = -11.75664834
----------------------------------------- Iteration 2( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61615E-05 rms(broyden)= 0.61249E-05
rms(prec ) = 0.64042E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6116
3.8652 2.9942 2.6301 2.3904 1.8687 1.5204 1.3519 1.2348 1.0020 1.0020
0.9105 0.7119 0.6361 0.4438
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694335
-V(xc)+E(xc) XCENC = 1.39724434
PAW double counting = 5.33567757 -5.33013441
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249413
---------------------------------------------------
free energy TOTEN = -11.75664997 eV
energy without entropy = -11.75664997
----------------------------------------- Iteration 2( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21536E-05 rms(broyden)= 0.21476E-05
rms(prec ) = 0.22212E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5779
3.7434 3.0008 2.7521 2.4426 1.9547 1.6164 1.3325 1.3325 1.0478 0.8787
0.8787 0.8740 0.7335 0.6415 0.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694249
-V(xc)+E(xc) XCENC = 1.39724671
PAW double counting = 5.33574101 -5.33019797
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249671
---------------------------------------------------
free energy TOTEN = -11.75664945 eV
energy without entropy = -11.75664945
----------------------------------------- Iteration 2( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32356E-05 rms(broyden)= 0.32276E-05
rms(prec ) = 0.33024E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5370
3.8170 3.0182 2.8046 2.4253 2.0384 1.7026 1.3499 1.3499 1.0640 0.9586
0.8708 0.8708 0.7975 0.6602 0.4948 0.3691
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694222
-V(xc)+E(xc) XCENC = 1.39724576
PAW double counting = 5.33571182 -5.33016878
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249617
---------------------------------------------------
free energy TOTEN = -11.75664959 eV
energy without entropy = -11.75664959
----------------------------------------- Iteration 2( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11120E-05 rms(broyden)= 0.11054E-05
rms(prec ) = 0.11644E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4645
3.8765 3.0153 2.7977 2.4256 2.0694 1.6911 1.3487 1.3487 1.0572 0.9324
0.8811 0.7538 0.7538 0.6720 0.5479 0.4312 0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694210
-V(xc)+E(xc) XCENC = 1.39724593
PAW double counting = 5.33572228 -5.33017925
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249661
---------------------------------------------------
free energy TOTEN = -11.75664976 eV
energy without entropy = -11.75664976
----------------------------------------- Iteration 2( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28881E-05 rms(broyden)= 0.28830E-05
rms(prec ) = 0.29460E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
3.8758 3.0152 2.7973 2.4247 2.0675 1.6911 1.3488 1.3488 1.0572 0.9332
0.8797 0.7529 0.7529 0.6710 0.5382 0.4284 0.0122 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694217
-V(xc)+E(xc) XCENC = 1.39724622
PAW double counting = 5.33572546 -5.33018243
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249670
---------------------------------------------------
free energy TOTEN = -11.75664962 eV
energy without entropy = -11.75664962
----------------------------------------- Iteration 2( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12326E-05 rms(broyden)= 0.12285E-05
rms(prec ) = 0.13048E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
3.8608 2.9932 2.7923 2.3941 2.1216 1.7038 1.3535 1.3535 1.0609 0.9366
0.8745 0.7204 0.7204 0.6574 0.5104 0.5104 0.4070 0.0588 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724622
PAW double counting = 5.33572564 -5.33018262
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249652
---------------------------------------------------
free energy TOTEN = -11.75664946 eV
energy without entropy = -11.75664946
----------------------------------------- Iteration 2( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29979E-05 rms(broyden)= 0.29965E-05
rms(prec ) = 0.30656E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
3.8620 2.9972 2.8017 2.3892 2.1144 1.7043 1.3539 1.3539 1.0611 0.9397
0.8647 0.7276 0.7276 0.6561 0.5110 0.5110 0.4013 0.1047 0.0398 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694219
-V(xc)+E(xc) XCENC = 1.39724619
PAW double counting = 5.33572532 -5.33018229
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249682
---------------------------------------------------
free energy TOTEN = -11.75664979 eV
energy without entropy = -11.75664979
----------------------------------------- Iteration 2( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13665E-05 rms(broyden)= 0.13640E-05
rms(prec ) = 0.14508E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2044
3.8612 3.0027 2.8179 2.3920 2.1025 1.7039 1.3539 1.3539 1.0592 0.9402
0.8627 0.7357 0.7357 0.6608 0.4936 0.4936 0.3948 0.1665 0.0782 0.0782
0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694220
-V(xc)+E(xc) XCENC = 1.39724620
PAW double counting = 5.33572630 -5.33018327
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249703
---------------------------------------------------
free energy TOTEN = -11.75665000 eV
energy without entropy = -11.75665000
----------------------------------------- Iteration 2( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30143E-05 rms(broyden)= 0.30130E-05
rms(prec ) = 0.30823E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
3.8595 3.0024 2.8219 2.3835 2.1063 1.7047 1.3545 1.3545 1.0592 0.9410
0.8639 0.7438 0.7438 0.6641 0.4911 0.4911 0.3928 0.1872 0.0987 0.0987
0.0462 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694220
-V(xc)+E(xc) XCENC = 1.39724621
PAW double counting = 5.33572639 -5.33018337
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249657
---------------------------------------------------
free energy TOTEN = -11.75664953 eV
energy without entropy = -11.75664953
----------------------------------------- Iteration 2( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14709E-05 rms(broyden)= 0.14682E-05
rms(prec ) = 0.15641E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
3.8655 3.0049 2.8159 2.3698 2.1350 1.7163 1.3570 1.3570 1.0543 0.9498
0.8196 0.8196 0.8214 0.6578 0.4530 0.4530 0.4218 0.2191 0.1427 0.1427
0.1046 0.0516 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694221
-V(xc)+E(xc) XCENC = 1.39724623
PAW double counting = 5.33572691 -5.33018387
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249612
---------------------------------------------------
free energy TOTEN = -11.75664906 eV
energy without entropy = -11.75664906
----------------------------------------- Iteration 2( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30075E-05 rms(broyden)= 0.30069E-05
rms(prec ) = 0.30743E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
3.9107 3.0115 2.8025 2.3654 2.2247 1.7074 1.3548 1.3548 1.0589 0.9487
0.8566 0.7791 0.7791 0.6640 0.5148 0.5148 0.3781 0.2479 0.2054 0.2054
0.1379 0.1379 0.0486 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724623
PAW double counting = 5.33572761 -5.33018459
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249681
---------------------------------------------------
free energy TOTEN = -11.75664974 eV
energy without entropy = -11.75664974
----------------------------------------- Iteration 2( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13281E-05 rms(broyden)= 0.13259E-05
rms(prec ) = 0.14167E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
3.9175 3.0058 2.7938 2.3702 2.2083 1.7182 1.3566 1.3566 1.0552 0.9547
0.8453 0.7717 0.7717 0.6645 0.5460 0.5230 0.3771 0.2578 0.2462 0.2462
0.1595 0.1595 0.1209 0.0054 0.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694220
-V(xc)+E(xc) XCENC = 1.39724635
PAW double counting = 5.33572904 -5.33018601
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249701
---------------------------------------------------
free energy TOTEN = -11.75664983 eV
energy without entropy = -11.75664983
----------------------------------------- Iteration 2( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29123E-05 rms(broyden)= 0.29116E-05
rms(prec ) = 0.29676E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0245
3.9172 3.0042 2.7966 2.3762 2.2012 1.7148 1.3563 1.3563 1.0560 0.9544
0.8571 0.7537 0.7537 0.6694 0.5296 0.5296 0.3868 0.2706 0.2706 0.2596
0.1729 0.1729 0.0054 0.0485 0.1218 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694217
-V(xc)+E(xc) XCENC = 1.39724636
PAW double counting = 5.33572946 -5.33018644
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249732
---------------------------------------------------
free energy TOTEN = -11.75665010 eV
energy without entropy = -11.75665010
----------------------------------------- Iteration 2( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12122E-05 rms(broyden)= 0.12106E-05
rms(prec ) = 0.13022E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9876
3.9159 3.0039 2.7981 2.3750 2.2025 1.7155 1.3565 1.3565 1.0562 0.9543
0.8569 0.7578 0.7578 0.6697 0.5388 0.5143 0.3851 0.2597 0.2680 0.2680
0.1751 0.1751 0.1304 0.0950 0.0259 0.0485 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724637
PAW double counting = 5.33572919 -5.33018618
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249704
---------------------------------------------------
free energy TOTEN = -11.75664983 eV
energy without entropy = -11.75664983
----------------------------------------- Iteration 2( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29644E-05 rms(broyden)= 0.29637E-05
rms(prec ) = 0.30248E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
3.9221 3.0115 2.7930 2.3889 2.1833 1.7139 1.3554 1.3554 1.0524 0.9558
0.8514 0.7621 0.7621 0.6688 0.5337 0.5264 0.3883 0.2517 0.2583 0.2583
0.1571 0.1860 0.1860 0.1573 0.1051 0.0485 0.0160 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724637
PAW double counting = 5.33572895 -5.33018592
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249668
---------------------------------------------------
free energy TOTEN = -11.75664947 eV
energy without entropy = -11.75664947
----------------------------------------- Iteration 2( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13549E-05 rms(broyden)= 0.13531E-05
rms(prec ) = 0.14627E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
3.9364 3.0192 2.8103 2.3859 2.2295 1.7075 1.3547 1.3547 1.0584 0.9585
0.8592 0.7994 0.7994 0.6715 0.5403 0.4186 0.4186 0.2527 0.2079 0.2079
0.2317 0.2317 0.2109 0.1863 0.1863 0.1053 0.0166 0.0054 0.0485
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694217
-V(xc)+E(xc) XCENC = 1.39724637
PAW double counting = 5.33572946 -5.33018643
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249728
---------------------------------------------------
free energy TOTEN = -11.75665006 eV
energy without entropy = -11.75665006
----------------------------------------- Iteration 2( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29930E-05 rms(broyden)= 0.29917E-05
rms(prec ) = 0.30602E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9191
3.9593 3.0304 2.8112 2.3830 2.2606 1.7119 1.3552 1.3552 1.0597 0.9607
0.8541 0.8339 0.8339 0.6712 0.5517 0.3875 0.3875 0.2389 0.2414 0.2414
0.1806 0.2205 0.2205 0.3027 0.1728 0.1728 0.1057 0.0485 0.0164 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694219
-V(xc)+E(xc) XCENC = 1.39724639
PAW double counting = 5.33572964 -5.33018663
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249714
---------------------------------------------------
free energy TOTEN = -11.75664993 eV
energy without entropy = -11.75664993
----------------------------------------- Iteration 2( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14342E-05 rms(broyden)= 0.14323E-05
rms(prec ) = 0.15492E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
3.9576 3.0287 2.8107 2.3967 2.2489 1.7112 1.3550 1.3550 1.0604 0.9605
0.8549 0.8282 0.8282 0.6716 0.5566 0.3862 0.3862 0.2425 0.2420 0.2420
0.2271 0.2271 0.1738 0.2801 0.1779 0.1779 0.1058 0.0164 0.0485 0.0454
0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694219
-V(xc)+E(xc) XCENC = 1.39724641
PAW double counting = 5.33573055 -5.33018753
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249716
---------------------------------------------------
free energy TOTEN = -11.75664992 eV
energy without entropy = -11.75664992
----------------------------------------- Iteration 2( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30160E-05 rms(broyden)= 0.30154E-05
rms(prec ) = 0.30872E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8644
3.9592 3.0280 2.8102 2.3975 2.2501 1.7110 1.3549 1.3549 1.0605 0.9604
0.8559 0.8270 0.8270 0.6720 0.5587 0.3875 0.3716 0.2443 0.2418 0.2418
0.2252 0.2252 0.2924 0.1472 0.1776 0.1776 0.0591 0.0164 0.0054 0.1061
0.0485 0.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724639
PAW double counting = 5.33573001 -5.33018699
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249704
---------------------------------------------------
free energy TOTEN = -11.75664981 eV
energy without entropy = -11.75664981
----------------------------------------- Iteration 2( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14777E-05 rms(broyden)= 0.14756E-05
rms(prec ) = 0.15859E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
3.9654 3.0292 2.8089 2.4041 2.2452 1.7112 1.3553 1.3553 1.0606 0.9609
0.8566 0.8321 0.8321 0.6720 0.5574 0.3857 0.3857 0.2478 0.2443 0.2443
0.2202 0.2202 0.2840 0.1484 0.1762 0.1762 0.1062 0.0414 0.0414 0.0485
0.0164 0.0008 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724639
PAW double counting = 5.33572986 -5.33018685
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249706
---------------------------------------------------
free energy TOTEN = -11.75664984 eV
energy without entropy = -11.75664984
----------------------------------------- Iteration 2( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29390E-05 rms(broyden)= 0.29382E-05
rms(prec ) = 0.30047E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8138
3.9656 3.0293 2.8091 2.4034 2.2454 1.7113 1.3553 1.3553 1.0605 0.9610
0.8564 0.8325 0.8325 0.6719 0.5573 0.3863 0.3863 0.2481 0.2446 0.2446
0.2201 0.2201 0.2821 0.1485 0.1764 0.1764 0.1062 0.0443 0.0443 0.0485
0.0164 0.0243 0.0003 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724642
PAW double counting = 5.33573025 -5.33018724
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249766
---------------------------------------------------
free energy TOTEN = -11.75665041 eV
energy without entropy = -11.75665041
----------------------------------------- Iteration 2( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13623E-05 rms(broyden)= 0.13579E-05
rms(prec ) = 0.14457E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
3.9536 3.0284 2.8025 2.3967 2.2384 1.7102 1.3554 1.3554 1.0594 0.9617
0.8527 0.8289 0.8289 0.6703 0.5511 0.3902 0.3902 0.2196 0.2196 0.2232
0.2232 0.2266 0.2266 0.2678 0.1211 0.1789 0.1789 0.0830 0.0830 0.1063
0.0164 0.0054 0.0002 0.0485 0.0443
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724643
PAW double counting = 5.33573072 -5.33018770
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249692
---------------------------------------------------
free energy TOTEN = -11.75664964 eV
energy without entropy = -11.75664964
----------------------------------------- Iteration 2( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28499E-05 rms(broyden)= 0.28485E-05
rms(prec ) = 0.29014E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
3.9534 3.0286 2.8019 2.3998 2.2355 1.7097 1.3552 1.3552 1.0596 0.9612
0.8540 0.8276 0.8276 0.6706 0.5527 0.3937 0.3857 0.2198 0.2140 0.2239
0.2239 0.2274 0.2274 0.2673 0.1265 0.1788 0.1788 0.0825 0.0825 0.1063
0.0509 0.0485 0.0164 0.0002 0.0031 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724644
PAW double counting = 5.33573047 -5.33018745
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249718
---------------------------------------------------
free energy TOTEN = -11.75664991 eV
energy without entropy = -11.75664991
----------------------------------------- Iteration 2( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12895E-05 rms(broyden)= 0.12870E-05
rms(prec ) = 0.13703E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7572
3.9381 3.0316 2.7850 2.3789 2.2345 1.7149 1.3570 1.3570 1.0531 0.9707
0.8513 0.8513 0.8350 0.6664 0.5172 0.4104 0.4104 0.2493 0.2493 0.2432
0.2217 0.2401 0.2401 0.1103 0.2344 0.1835 0.1835 0.0984 0.0984 0.1068
0.0546 0.0546 0.0485 0.0164 0.0134 0.0002 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694218
-V(xc)+E(xc) XCENC = 1.39724644
PAW double counting = 5.33573094 -5.33018791
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249735
---------------------------------------------------
free energy TOTEN = -11.75665007 eV
energy without entropy = -11.75665007
----------------------------------------- Iteration 2( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28683E-05 rms(broyden)= 0.28676E-05
rms(prec ) = 0.29234E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7398
3.9267 3.0280 2.7875 2.3706 2.2561 1.7134 1.3571 1.3571 1.0549 0.9684
0.8527 0.8527 0.8347 0.6664 0.5189 0.4154 0.4154 0.2429 0.2429 0.2392
0.2392 0.2327 0.2327 0.2162 0.1875 0.1875 0.1242 0.1023 0.1023 0.1070
0.0535 0.0727 0.0727 0.0485 0.0164 0.0125 0.0002 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694215
-V(xc)+E(xc) XCENC = 1.39724638
PAW double counting = 5.33573063 -5.33018761
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249709
---------------------------------------------------
free energy TOTEN = -11.75664984 eV
energy without entropy = -11.75664984
----------------------------------------- Iteration 2( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.13433E-05 rms(broyden)= 0.13417E-05
rms(prec ) = 0.14329E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
3.9265 3.0284 2.7883 2.3706 2.2576 1.7133 1.3570 1.3570 1.0550 0.9684
0.8547 0.8547 0.8350 0.6666 0.5228 0.4114 0.4114 0.2346 0.2346 0.2380
0.2380 0.2422 0.2422 0.1250 0.2192 0.1875 0.1875 0.1070 0.1018 0.1018
0.0758 0.0758 0.0505 0.0485 0.0183 0.0164 0.0125 0.0002 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694216
-V(xc)+E(xc) XCENC = 1.39724637
PAW double counting = 5.33573022 -5.33018721
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249773
---------------------------------------------------
free energy TOTEN = -11.75665050 eV
energy without entropy = -11.75665050
----------------------------------------- Iteration 2( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29229E-05 rms(broyden)= 0.29221E-05
rms(prec ) = 0.29785E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
3.9277 3.0290 2.7899 2.3732 2.2553 1.7133 1.3569 1.3569 1.0550 0.9690
0.8574 0.8574 0.8357 0.6670 0.5271 0.4090 0.4090 0.2385 0.2385 0.2356
0.2356 0.2421 0.2421 0.2237 0.1866 0.1866 0.1320 0.1034 0.1034 0.1069
0.0766 0.0766 0.0502 0.0502 0.0485 0.0164 0.0127 0.0109 0.0002 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694216
-V(xc)+E(xc) XCENC = 1.39724637
PAW double counting = 5.33573020 -5.33018718
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249746
---------------------------------------------------
free energy TOTEN = -11.75665022 eV
energy without entropy = -11.75665022
----------------------------------------- Iteration 2( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.14870E-05 rms(broyden)= 0.14836E-05
rms(prec ) = 0.15896E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
3.9267 3.0291 2.7911 2.3721 2.2578 1.7135 1.3569 1.3569 1.0555 0.9685
0.8582 0.8582 0.8359 0.6670 0.5279 0.4056 0.4056 0.2453 0.2453 0.2345
0.2345 0.2426 0.2426 0.2269 0.1865 0.1865 0.1352 0.1046 0.1046 0.1069
0.0560 0.0560 0.0753 0.0753 0.0485 0.0164 0.0156 0.0156 0.0124 0.0002
0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694215
-V(xc)+E(xc) XCENC = 1.39724638
PAW double counting = 5.33573028 -5.33018727
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249702
---------------------------------------------------
free energy TOTEN = -11.75664979 eV
energy without entropy = -11.75664979
----------------------------------------- Iteration 2( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30158E-05 rms(broyden)= 0.30142E-05
rms(prec ) = 0.30823E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
3.9280 3.0298 2.7916 2.3689 2.2614 1.7135 1.3569 1.3569 1.0556 0.9682
0.8576 0.8576 0.8357 0.6668 0.5251 0.4086 0.4086 0.2528 0.2528 0.2344
0.2344 0.2423 0.2423 0.2287 0.1440 0.1861 0.1861 0.1032 0.1032 0.1070
0.0605 0.0605 0.0753 0.0753 0.0485 0.0298 0.0298 0.0164 0.0140 0.0123
0.0002 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694216
-V(xc)+E(xc) XCENC = 1.39724638
PAW double counting = 5.33573035 -5.33018734
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249737
---------------------------------------------------
free energy TOTEN = -11.75665013 eV
energy without entropy = -11.75665013
----------------------------------------- Iteration 2( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17950E-05 rms(broyden)= 0.17918E-05
rms(prec ) = 0.19231E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
3.9319 3.0308 2.7918 2.3625 2.2760 1.7133 1.3569 1.3569 1.0565 0.9675
0.8545 0.8545 0.8371 0.6668 0.5199 0.4132 0.4132 0.2779 0.2779 0.2313
0.2313 0.2431 0.2431 0.1513 0.2377 0.1851 0.1851 0.0627 0.0627 0.0970
0.0970 0.1069 0.0779 0.0779 0.0458 0.0458 0.0485 0.0164 0.0002 0.0227
0.0054 0.0139 0.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694215
-V(xc)+E(xc) XCENC = 1.39724637
PAW double counting = 5.33573021 -5.33018719
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249766
---------------------------------------------------
free energy TOTEN = -11.75665043 eV
energy without entropy = -11.75665043
----------------------------------------- Iteration 2( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31708E-05 rms(broyden)= 0.31697E-05
rms(prec ) = 0.32585E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
3.9324 3.0319 2.7924 2.3646 2.2735 1.7130 1.3567 1.3567 1.0563 0.9678
0.8558 0.8558 0.8370 0.6667 0.5185 0.4148 0.4148 0.2901 0.2901 0.2339
0.2339 0.2446 0.2446 0.1559 0.2318 0.1874 0.1874 0.0633 0.0633 0.1071
0.1008 0.1008 0.0639 0.0639 0.0761 0.0761 0.0164 0.0485 0.0344 0.0344
0.0002 0.0054 0.0138 0.0123
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694214
-V(xc)+E(xc) XCENC = 1.39724635
PAW double counting = 5.33572981 -5.33018679
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249739
---------------------------------------------------
free energy TOTEN = -11.75665016 eV
energy without entropy = -11.75665016
----------------------------------------- Iteration 2( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18309E-05 rms(broyden)= 0.18299E-05
rms(prec ) = 0.19717E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5642
3.9523 2.9407 2.6346 2.2592 1.8501 1.5979 1.3247 0.8803 0.6000 0.6000
0.4254 0.3092 0.3092 0.2497 0.2497 0.2438 0.2438 0.1829 0.1829 0.1580
0.1770 0.1770 0.1533 0.1533 0.0814 0.0814 0.0765 0.0765 0.0855 0.0711
0.0711 0.0396 0.0396 0.0414 0.0163 0.0142 0.0142 0.0004 0.0014 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694214
-V(xc)+E(xc) XCENC = 1.39724635
PAW double counting = 5.33572966 -5.33018664
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249741
---------------------------------------------------
free energy TOTEN = -11.75665018 eV
energy without entropy = -11.75665018
----------------------------------------- Iteration 2( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32988E-05 rms(broyden)= 0.32978E-05
rms(prec ) = 0.33814E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5565
3.9558 2.9426 2.6340 2.2553 1.8756 1.5923 1.3226 0.8860 0.5803 0.5803
0.4163 0.4163 0.3225 0.3225 0.2502 0.2596 0.2596 0.2531 0.1970 0.1970
0.1604 0.1544 0.1544 0.0846 0.0846 0.0910 0.0693 0.0693 0.0709 0.0709
0.0472 0.0472 0.0445 0.0445 0.0153 0.0281 0.0281 0.0192 0.0003 0.0061
0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694202
-V(xc)+E(xc) XCENC = 1.39724624
PAW double counting = 5.33572577 -5.33018276
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249737
---------------------------------------------------
free energy TOTEN = -11.75665014 eV
energy without entropy = -11.75665014
----------------------------------------- Iteration 2( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17868E-05 rms(broyden)= 0.17853E-05
rms(prec ) = 0.19267E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5478
3.9534 2.9431 2.6353 2.2565 1.8888 1.5891 1.3250 0.8863 0.5570 0.5570
0.4326 0.4326 0.3140 0.3140 0.2678 0.2650 0.2650 0.2005 0.2578 0.2065
0.2065 0.1275 0.1552 0.1552 0.0825 0.0825 0.0655 0.0655 0.0895 0.0699
0.0699 0.0658 0.0368 0.0368 0.0430 0.0430 0.0178 0.0182 0.0125 0.0125
0.0002 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694199
-V(xc)+E(xc) XCENC = 1.39724621
PAW double counting = 5.33572537 -5.33018235
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249713
---------------------------------------------------
free energy TOTEN = -11.75664990 eV
energy without entropy = -11.75664990
----------------------------------------- Iteration 2( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.32241E-05 rms(broyden)= 0.32228E-05
rms(prec ) = 0.32951E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
3.9455 2.9416 2.6370 2.2680 1.9037 1.5847 1.3408 0.9039 0.5566 0.5566
0.3866 0.3866 0.4226 0.4226 0.2693 0.3120 0.2648 0.2648 0.1982 0.1982
0.1605 0.1524 0.1524 0.0863 0.0863 0.0984 0.0984 0.0666 0.0666 0.0747
0.0747 0.0620 0.0620 0.0501 0.0501 0.0338 0.0338 0.0160 0.0180 0.0085
0.0085 0.0003 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694199
-V(xc)+E(xc) XCENC = 1.39724621
PAW double counting = 5.33572558 -5.33018257
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249824
---------------------------------------------------
free energy TOTEN = -11.75665101 eV
energy without entropy = -11.75665101
----------------------------------------- Iteration 2( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.15104E-05 rms(broyden)= 0.15085E-05
rms(prec ) = 0.16297E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
3.9365 2.9434 2.6365 2.2830 1.9026 1.5810 1.3496 0.9107 0.4201 0.4201
0.5772 0.4999 0.4999 0.3552 0.3552 0.2689 0.2645 0.2645 0.1926 0.1926
0.1579 0.1341 0.1341 0.1499 0.1499 0.0822 0.0822 0.0768 0.0768 0.0656
0.0656 0.0802 0.0802 0.0437 0.0437 0.0164 0.0425 0.0425 0.0291 0.0176
0.0084 0.0084 0.0036 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694197
-V(xc)+E(xc) XCENC = 1.39724619
PAW double counting = 5.33572566 -5.33018264
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249701
---------------------------------------------------
free energy TOTEN = -11.75664978 eV
energy without entropy = -11.75664978
----------------------------------------- Iteration 2( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31202E-05 rms(broyden)= 0.31195E-05
rms(prec ) = 0.31769E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4170
3.3490 2.5068 2.2438 1.7649 1.2366 0.7697 0.4985 0.4985 0.4249 0.2837
0.2685 0.2685 0.2701 0.2233 0.2233 0.1507 0.1586 0.1586 0.1643 0.1643
0.0994 0.0994 0.1047 0.1047 0.0690 0.1090 0.0988 0.0661 0.0661 0.0478
0.0478 0.0190 0.0353 0.0353 0.0202 0.0102 0.0102 0.0002 0.0029 0.0068
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694196
-V(xc)+E(xc) XCENC = 1.39724620
PAW double counting = 5.33572535 -5.33018235
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249779
---------------------------------------------------
free energy TOTEN = -11.75665054 eV
energy without entropy = -11.75665054
----------------------------------------- Iteration 2( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12702E-05 rms(broyden)= 0.12667E-05
rms(prec ) = 0.13623E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4133
3.3480 2.2614 2.5068 1.8517 1.2172 0.7265 0.5337 0.5337 0.4779 0.2902
0.2680 0.2680 0.2688 0.2236 0.2236 0.1497 0.1733 0.1733 0.1732 0.1732
0.1058 0.1058 0.1220 0.0953 0.0953 0.0702 0.0951 0.0629 0.0629 0.0230
0.0537 0.0537 0.0425 0.0425 0.0153 0.0153 0.0159 0.0159 0.0002 0.0069
0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694210
-V(xc)+E(xc) XCENC = 1.39724649
PAW double counting = 5.33572578 -5.33018278
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249752
---------------------------------------------------
free energy TOTEN = -11.75665012 eV
energy without entropy = -11.75665012
----------------------------------------- Iteration 2( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30111E-05 rms(broyden)= 0.30106E-05
rms(prec ) = 0.30566E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4161
3.2925 2.5195 2.2852 1.8451 1.2669 0.7378 0.5683 0.5683 0.4687 0.3193
0.3193 0.2707 0.3218 0.2377 0.2377 0.2258 0.2258 0.1475 0.1674 0.1674
0.1294 0.1294 0.0773 0.0773 0.1129 0.1129 0.1190 0.0833 0.0833 0.0882
0.0506 0.0506 0.0325 0.0325 0.0327 0.0327 0.0190 0.0070 0.0070 0.0038
0.0005 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694210
-V(xc)+E(xc) XCENC = 1.39724652
PAW double counting = 5.33572605 -5.33018305
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249726
---------------------------------------------------
free energy TOTEN = -11.75664983 eV
energy without entropy = -11.75664983
----------------------------------------- Iteration 2( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12659E-05 rms(broyden)= 0.12642E-05
rms(prec ) = 0.13516E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4278
3.3560 2.5054 2.3621 1.8447 1.2523 0.7290 0.6168 0.6168 0.5334 0.5334
0.4665 0.3841 0.2693 0.2471 0.2471 0.2173 0.2173 0.1476 0.1866 0.1866
0.1770 0.1770 0.1122 0.1122 0.0741 0.0741 0.1127 0.1127 0.0821 0.0821
0.0862 0.0507 0.0507 0.0336 0.0336 0.0320 0.0320 0.0194 0.0064 0.0068
0.0068 0.0004 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694214
-V(xc)+E(xc) XCENC = 1.39724660
PAW double counting = 5.33572609 -5.33018308
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249796
---------------------------------------------------
free energy TOTEN = -11.75665047 eV
energy without entropy = -11.75665047
----------------------------------------- Iteration 2( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30091E-05 rms(broyden)= 0.30086E-05
rms(prec ) = 0.30506E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4343
3.3767 2.5058 2.3243 1.7923 1.1893 0.8097 0.8097 0.5556 0.5556 0.6000
0.6000 0.2703 0.3395 0.3395 0.3402 0.2450 0.2450 0.2172 0.2172 0.1465
0.1700 0.1700 0.1714 0.0748 0.0748 0.1136 0.1136 0.1073 0.1073 0.0844
0.0844 0.0876 0.0336 0.0336 0.0498 0.0498 0.0320 0.0320 0.0195 0.0063
0.0069 0.0069 0.0004 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694213
-V(xc)+E(xc) XCENC = 1.39724669
PAW double counting = 5.33572798 -5.33018497
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249752
---------------------------------------------------
free energy TOTEN = -11.75664995 eV
energy without entropy = -11.75664995
----------------------------------------- Iteration 2( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11896E-05 rms(broyden)= 0.11883E-05
rms(prec ) = 0.12716E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2896
2.1534 2.1534 1.0045 0.7816 0.4865 0.4236 0.4236 0.4244 0.2642 0.2602
0.2602 0.2791 0.2791 0.2807 0.2099 0.2099 0.1442 0.1626 0.1626 0.1570
0.1570 0.1106 0.1185 0.1185 0.1084 0.0659 0.0659 0.0387 0.0387 0.0531
0.0531 0.0417 0.0417 0.0145 0.0127 0.0127 0.0050 0.0005 0.0020 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694216
-V(xc)+E(xc) XCENC = 1.39724680
PAW double counting = 5.33572937 -5.33018637
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249795
---------------------------------------------------
free energy TOTEN = -11.75665031 eV
energy without entropy = -11.75665031
----------------------------------------- Iteration 2( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.30667E-05 rms(broyden)= 0.30663E-05
rms(prec ) = 0.31083E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3150
2.2707 2.2707 1.6826 0.7891 0.5913 0.4185 0.4185 0.2671 0.3686 0.3686
0.2548 0.2548 0.2922 0.2922 0.2573 0.2171 0.2171 0.1430 0.1200 0.1661
0.1661 0.1156 0.1156 0.1514 0.1514 0.1075 0.0652 0.0652 0.0431 0.0431
0.0493 0.0493 0.0420 0.0420 0.0136 0.0130 0.0130 0.0045 0.0005 0.0024
0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694220
-V(xc)+E(xc) XCENC = 1.39724687
PAW double counting = 5.33572898 -5.33018598
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249746
---------------------------------------------------
free energy TOTEN = -11.75664979 eV
energy without entropy = -11.75664979
----------------------------------------- Iteration 2( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.12296E-05 rms(broyden)= 0.12288E-05
rms(prec ) = 0.13009E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3276
2.4334 2.4334 1.7269 0.7383 0.7383 0.4184 0.4184 0.4357 0.4357 0.2659
0.2501 0.2501 0.2864 0.2864 0.2146 0.2146 0.2650 0.2631 0.1430 0.1195
0.1156 0.1156 0.1705 0.1705 0.1473 0.1473 0.1074 0.0656 0.0656 0.0418
0.0418 0.0506 0.0506 0.0419 0.0419 0.0136 0.0128 0.0128 0.0042 0.0005
0.0023 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694219
-V(xc)+E(xc) XCENC = 1.39724694
PAW double counting = 5.33572834 -5.33018533
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249772
---------------------------------------------------
free energy TOTEN = -11.75664996 eV
energy without entropy = -11.75664996
----------------------------------------- Iteration 2( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31447E-05 rms(broyden)= 0.31442E-05
rms(prec ) = 0.31776E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3278
2.4626 2.4626 1.6673 0.8316 0.5291 0.4830 0.4830 0.4165 0.4165 0.4451
0.2614 0.2513 0.2513 0.2853 0.2853 0.2160 0.2160 0.2257 0.2257 0.1424
0.1223 0.1536 0.1536 0.1673 0.1618 0.1140 0.1140 0.1034 0.0640 0.0640
0.0443 0.0443 0.0502 0.0502 0.0420 0.0420 0.0133 0.0128 0.0128 0.0046
0.0005 0.0024 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30694222
-V(xc)+E(xc) XCENC = 1.39724708
PAW double counting = 5.33572897 -5.33018596
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.85249807
---------------------------------------------------
free energy TOTEN = -11.75665021 eV
energy without entropy = -11.75665021
change of polarisation eV/A/(eV/A) component 2 : 0.002 24.551 -0.002
dielectric tensor component 2 : 0.001 9.746 -0.001
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (e Angst)
-----------------------------------------------------------------------------
-0.05268 0.15126 0.06312 ( 0.00237 -0.01619 -0.00686)
0.15126 0.02781 0.05623 ( -0.01619 -0.00533 0.00082)
0.06312 0.05626 -0.00800 ( -0.00686 0.00082 -0.00292)
PIEZOELECTRIC TENSOR FIELD DIRECTION 2 (C/m^2)
-----------------------------------------------------------------------------
-0.00166 0.00477 0.00199
0.00477 0.00088 0.00177
0.00199 0.00177 -0.00025
POSITION DIRECTION 2 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 0.07081 -2.14573 -0.00220 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 0.07607 -2.14711 -0.00216 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -0.08681 -2.17317 -0.01179 ( 0.82123 6.00000)
5.09654 9.69285 5.01949 -0.05785 -2.17879 -0.01780 ( 0.82122 6.00000)
5.65357 4.67217 1.49040 0.07640 -2.13838 0.00096 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 0.07219 -2.13535 0.00189 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -0.06215 -2.10986 0.01167 ( 0.82194 6.00000)
2.07020 0.34851 2.03869 -0.09137 -2.10249 0.01968 ( 0.82205 6.00000)
7.11856 2.51034 3.98833 0.08644 -6.44101 0.00601 ( 0.82223 6.00000)
3.63155 7.53102 0.45924 0.02140 -6.45891 -0.00811 ( 0.82227 6.00000)
0.04818 7.53102 3.06986 -0.08829 -6.45690 -0.00170 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -0.02176 -6.45251 0.00829 ( 0.82230 6.00000)
0.06000 0.00000 3.52909 -0.06057 8.03550 0.82394 ( -0.29134 12.00000)
3.58337 0.00000 0.00000 -0.06230 8.05417 -0.82833 ( -0.29209 12.00000)
0.00000 5.02068 3.52909 0.06386 8.04989 -0.82939 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 0.06372 8.05402 0.82949 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 0.01442 2.69536 -0.00142 ( 1.67369 10.00000)
3.23081 7.53102 3.60964 0.01395 2.69549 0.00367 ( 1.67397 10.00000)
6.81418 7.53102 6.97764 -0.01487 2.70506 0.00082 ( 1.67356 10.00000)
3.93593 2.51034 3.44855 -0.01356 2.70516 -0.00367 ( 1.67333 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): -0.00029 0.05445 -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 = -11.32747165
---------------------------------------------------
free energy TOTEN = -11.32747165 eV
energy without entropy = -11.32747165
----------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.60482E+00 rms(broyden)= 0.60451E+00
rms(prec ) = 0.81443E+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 = -12.97430938
---------------------------------------------------
free energy TOTEN = -12.97430938 eV
energy without entropy = -12.97430938
----------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29969E+00 rms(broyden)= 0.29966E+00
rms(prec ) = 0.37902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6768
1.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -0.36452064
-V(xc)+E(xc) XCENC = 0.24845968
PAW double counting = 1.44130942 -1.44242817
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.88312227
---------------------------------------------------
free energy TOTEN = -12.00030199 eV
energy without entropy = -12.00030199
----------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11141E+00 rms(broyden)= 0.11137E+00
rms(prec ) = 0.13126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7256
1.3606 2.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.03607470
-V(xc)+E(xc) XCENC = 0.84761906
PAW double counting = 4.76303505 -4.76140363
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.48427805
---------------------------------------------------
free energy TOTEN = -11.67110227 eV
energy without entropy = -11.67110227
----------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.39945E-01 rms(broyden)= 0.39919E-01
rms(prec ) = 0.47229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
1.2010 2.1079 1.5674
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.21242974
-V(xc)+E(xc) XCENC = 1.16442363
PAW double counting = 6.00151033 -5.99709362
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.52986818
---------------------------------------------------
free energy TOTEN = -11.57345759 eV
energy without entropy = -11.57345759
----------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.17309E-01 rms(broyden)= 0.17278E-01
rms(prec ) = 0.19391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
1.1675 1.1675 2.2116 2.2116
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.28178360
-V(xc)+E(xc) XCENC = 1.29909649
PAW double counting = 5.92777231 -5.92249821
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.55905089
---------------------------------------------------
free energy TOTEN = -11.53646390 eV
energy without entropy = -11.53646390
----------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.75455E-02 rms(broyden)= 0.75260E-02
rms(prec ) = 0.84507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6731
2.6398 2.3215 1.4328 1.1359 0.8354
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.30397044
-V(xc)+E(xc) XCENC = 1.35007091
PAW double counting = 5.65397408 -5.64852549
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57334687
---------------------------------------------------
free energy TOTEN = -11.52179781 eV
energy without entropy = -11.52179781
----------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20346E-02 rms(broyden)= 0.20198E-02
rms(prec ) = 0.22963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6656
2.9731 2.3448 1.6170 1.1762 1.1234 0.7589
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.31618163
-V(xc)+E(xc) XCENC = 1.37159083
PAW double counting = 5.48730638 -5.48187795
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57802777
---------------------------------------------------
free energy TOTEN = -11.51719015 eV
energy without entropy = -11.51719015
----------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.61528E-03 rms(broyden)= 0.60693E-03
rms(prec ) = 0.71327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6044
3.0585 2.2949 1.7962 1.3145 1.1632 0.9020 0.7012
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32009569
-V(xc)+E(xc) XCENC = 1.37770660
PAW double counting = 5.43942611 -5.43402581
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57796194
---------------------------------------------------
free energy TOTEN = -11.51495072 eV
energy without entropy = -11.51495072
----------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.37199E-03 rms(broyden)= 0.36978E-03
rms(prec ) = 0.39610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
3.0819 2.2025 2.2025 1.3706 1.2385 0.9776 0.9776 0.6894
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32038089
-V(xc)+E(xc) XCENC = 1.37846685
PAW double counting = 5.43925919 -5.43386260
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57841459
---------------------------------------------------
free energy TOTEN = -11.51493204 eV
energy without entropy = -11.51493204
----------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18383E-03 rms(broyden)= 0.18319E-03
rms(prec ) = 0.20993E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6648
3.2870 2.6476 2.4824 1.6433 1.3869 1.0441 1.0441 0.8000 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32031688
-V(xc)+E(xc) XCENC = 1.37849297
PAW double counting = 5.44506236 -5.43966786
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57845557
---------------------------------------------------
free energy TOTEN = -11.51488498 eV
energy without entropy = -11.51488498
----------------------------------------- Iteration 3( 12) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.31862E-04 rms(broyden)= 0.31220E-04
rms(prec ) = 0.41385E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
3.1281 2.5625 2.5625 1.6540 1.3890 1.1224 0.9683 0.9683 0.7978 0.6461
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32016531
-V(xc)+E(xc) XCENC = 1.37845545
PAW double counting = 5.44792002 -5.44252817
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57863803
---------------------------------------------------
free energy TOTEN = -11.51495604 eV
energy without entropy = -11.51495604
----------------------------------------- Iteration 3( 13) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25669E-04 rms(broyden)= 0.25530E-04
rms(prec ) = 0.28843E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
3.2425 2.6542 2.5013 1.7785 1.4628 1.1421 1.0911 1.0911 0.8580 0.7359
0.6235
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32014410
-V(xc)+E(xc) XCENC = 1.37839854
PAW double counting = 5.44820828 -5.44281614
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57860896
---------------------------------------------------
free energy TOTEN = -11.51496239 eV
energy without entropy = -11.51496239
----------------------------------------- Iteration 3( 14) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.11953E-04 rms(broyden)= 0.11890E-04
rms(prec ) = 0.12881E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5821
3.5517 2.7992 2.5032 2.0320 1.5487 1.2150 1.2150 1.0272 1.0272 0.8240
0.6691 0.5725
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013548
-V(xc)+E(xc) XCENC = 1.37840394
PAW double counting = 5.44833072 -5.44293885
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861751
---------------------------------------------------
free energy TOTEN = -11.51495718 eV
energy without entropy = -11.51495718
----------------------------------------- Iteration 3( 15) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.72939E-05 rms(broyden)= 0.72660E-05
rms(prec ) = 0.81138E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5724
3.4755 2.8951 2.5234 2.3461 1.7147 1.3726 1.2075 1.0064 0.9626 0.9626
0.7984 0.6525 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013678
-V(xc)+E(xc) XCENC = 1.37840951
PAW double counting = 5.44859958 -5.44320790
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862651
---------------------------------------------------
free energy TOTEN = -11.51496211 eV
energy without entropy = -11.51496211
----------------------------------------- Iteration 3( 16) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.35675E-05 rms(broyden)= 0.35442E-05
rms(prec ) = 0.38479E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
3.5014 2.9215 2.4909 2.3687 1.7484 1.4360 1.2247 1.0644 0.9713 0.9713
0.8088 0.6787 0.6172 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013472
-V(xc)+E(xc) XCENC = 1.37839992
PAW double counting = 5.44855246 -5.44316099
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862099
---------------------------------------------------
free energy TOTEN = -11.51496433 eV
energy without entropy = -11.51496433
----------------------------------------- Iteration 3( 17) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28884E-05 rms(broyden)= 0.28769E-05
rms(prec ) = 0.32357E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4723
3.5727 2.9370 2.4909 2.3636 1.7793 1.4840 1.2537 1.0947 0.9994 0.9994
0.8183 0.6853 0.6563 0.5711 0.3794
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013386
-V(xc)+E(xc) XCENC = 1.37839952
PAW double counting = 5.44856505 -5.44317358
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862235
---------------------------------------------------
free energy TOTEN = -11.51496522 eV
energy without entropy = -11.51496522
----------------------------------------- Iteration 3( 18) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28064E-05 rms(broyden)= 0.27982E-05
rms(prec ) = 0.29660E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4281
3.6566 2.9545 2.5096 2.3792 1.7774 1.4912 1.2654 1.0814 1.0049 1.0049
0.7944 0.7583 0.7583 0.6476 0.5081 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013369
-V(xc)+E(xc) XCENC = 1.37840005
PAW double counting = 5.44857796 -5.44318652
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862060
---------------------------------------------------
free energy TOTEN = -11.51496280 eV
energy without entropy = -11.51496280
----------------------------------------- Iteration 3( 19) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21580E-05 rms(broyden)= 0.21545E-05
rms(prec ) = 0.23181E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3811
3.7016 2.9619 2.5287 2.3549 1.8396 1.5195 1.2456 1.1279 0.9884 0.9884
0.8025 0.7542 0.7542 0.6558 0.5868 0.4681 0.1999
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013365
-V(xc)+E(xc) XCENC = 1.37840037
PAW double counting = 5.44858624 -5.44319481
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861949
---------------------------------------------------
free energy TOTEN = -11.51496134 eV
energy without entropy = -11.51496134
----------------------------------------- Iteration 3( 20) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25199E-05 rms(broyden)= 0.25126E-05
rms(prec ) = 0.26287E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3519
3.7991 2.9736 2.6065 2.3451 1.8913 1.6094 1.3309 1.1422 1.0500 0.9547
0.7848 0.7581 0.7581 0.6364 0.5463 0.5463 0.4292 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013367
-V(xc)+E(xc) XCENC = 1.37840062
PAW double counting = 5.44859275 -5.44320133
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861885
---------------------------------------------------
free energy TOTEN = -11.51496048 eV
energy without entropy = -11.51496048
----------------------------------------- Iteration 3( 21) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20065E-05 rms(broyden)= 0.19971E-05
rms(prec ) = 0.20981E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
3.9435 2.9869 2.6020 2.3520 2.0443 1.6595 1.3484 1.1875 1.0411 0.9473
0.8680 0.8680 0.7736 0.6446 0.5120 0.4265 0.4265 0.3088 0.1563
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013354
-V(xc)+E(xc) XCENC = 1.37840085
PAW double counting = 5.44859814 -5.44320672
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861845
---------------------------------------------------
free energy TOTEN = -11.51495971 eV
energy without entropy = -11.51495971
----------------------------------------- Iteration 3( 22) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24356E-05 rms(broyden)= 0.24333E-05
rms(prec ) = 0.25192E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
3.9808 2.9880 2.6069 2.3346 2.0899 1.6550 1.3499 1.1924 1.0455 0.9412
0.8958 0.8958 0.7688 0.6434 0.5053 0.4313 0.4313 0.3224 0.1223 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013350
-V(xc)+E(xc) XCENC = 1.37840108
PAW double counting = 5.44860215 -5.44321073
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862261
---------------------------------------------------
free energy TOTEN = -11.51496360 eV
energy without entropy = -11.51496360
----------------------------------------- Iteration 3( 23) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.20446E-05 rms(broyden)= 0.20428E-05
rms(prec ) = 0.21241E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2231
3.9986 2.9895 2.6051 2.3220 2.1776 1.6673 1.3577 1.1977 1.0469 0.9471
0.8820 0.8820 0.7691 0.6439 0.5086 0.4254 0.4254 0.2909 0.2909 0.1721
0.0859
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013353
-V(xc)+E(xc) XCENC = 1.37840116
PAW double counting = 5.44860344 -5.44321204
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861954
---------------------------------------------------
free energy TOTEN = -11.51496050 eV
energy without entropy = -11.51496050
----------------------------------------- Iteration 3( 24) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23356E-05 rms(broyden)= 0.23335E-05
rms(prec ) = 0.24142E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
4.0714 2.9947 2.6173 2.3392 2.1980 1.6745 1.3732 1.1999 1.0656 0.9171
0.9074 0.9074 0.7690 0.6447 0.5106 0.4437 0.4437 0.3043 0.2334 0.2334
0.0661 0.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013349
-V(xc)+E(xc) XCENC = 1.37840114
PAW double counting = 5.44860352 -5.44321211
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862288
---------------------------------------------------
free energy TOTEN = -11.51496382 eV
energy without entropy = -11.51496382
----------------------------------------- Iteration 3( 25) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19710E-05 rms(broyden)= 0.19690E-05
rms(prec ) = 0.20323E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1363
4.0699 2.9947 2.6141 2.3312 2.2146 1.6732 1.3724 1.1992 1.0659 0.9193
0.9073 0.9073 0.7692 0.6445 0.5090 0.4430 0.4430 0.2975 0.2430 0.2430
0.0363 0.0766 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013349
-V(xc)+E(xc) XCENC = 1.37840123
PAW double counting = 5.44860469 -5.44321327
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861889
---------------------------------------------------
free energy TOTEN = -11.51495974 eV
energy without entropy = -11.51495974
----------------------------------------- Iteration 3( 26) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22746E-05 rms(broyden)= 0.22727E-05
rms(prec ) = 0.23621E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0908
4.0768 2.9943 2.6161 2.3311 2.2144 1.6735 1.3715 1.2012 1.0655 0.9152
0.9110 0.9110 0.7672 0.6443 0.5099 0.4387 0.4387 0.2989 0.2295 0.2295
0.0255 0.1544 0.0803 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013349
-V(xc)+E(xc) XCENC = 1.37840123
PAW double counting = 5.44860478 -5.44321335
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862400
---------------------------------------------------
free energy TOTEN = -11.51496484 eV
energy without entropy = -11.51496484
----------------------------------------- Iteration 3( 27) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19716E-05 rms(broyden)= 0.19703E-05
rms(prec ) = 0.20404E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0555
4.1026 2.9963 2.6230 2.3281 2.2391 1.6781 1.3710 1.2127 1.0568 0.9189
0.9095 0.9095 0.7658 0.6447 0.5124 0.4364 0.4364 0.3342 0.2023 0.2023
0.1890 0.0209 0.1051 0.1051 0.0862
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013350
-V(xc)+E(xc) XCENC = 1.37840124
PAW double counting = 5.44860489 -5.44321348
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862079
---------------------------------------------------
free energy TOTEN = -11.51496164 eV
energy without entropy = -11.51496164
----------------------------------------- Iteration 3( 28) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22855E-05 rms(broyden)= 0.22832E-05
rms(prec ) = 0.23734E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
4.1061 2.9965 2.6215 2.3745 2.1851 1.6857 1.3740 1.2074 1.0513 0.9377
0.8925 0.8925 0.7683 0.6445 0.5067 0.4512 0.4512 0.2127 0.2127 0.2592
0.2270 0.2270 0.0204 0.0712 0.0712 0.1475
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013350
-V(xc)+E(xc) XCENC = 1.37840127
PAW double counting = 5.44860514 -5.44321373
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861881
---------------------------------------------------
free energy TOTEN = -11.51495963 eV
energy without entropy = -11.51495963
----------------------------------------- Iteration 3( 29) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19654E-05 rms(broyden)= 0.19636E-05
rms(prec ) = 0.20357E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9973
4.1262 2.9944 2.6342 2.3893 2.1513 1.7007 1.3828 1.2153 1.0578 0.9078
0.9078 0.9038 0.7602 0.6429 0.5087 0.5087 0.5029 0.2504 0.2504 0.2983
0.2086 0.2086 0.1619 0.0202 0.0847 0.0847 0.0654
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013348
-V(xc)+E(xc) XCENC = 1.37840126
PAW double counting = 5.44860430 -5.44321289
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862383
---------------------------------------------------
free energy TOTEN = -11.51496463 eV
energy without entropy = -11.51496463
----------------------------------------- Iteration 3( 30) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22715E-05 rms(broyden)= 0.22708E-05
rms(prec ) = 0.23517E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
4.1500 2.9943 2.6426 2.3993 2.1489 1.7102 1.3891 1.2259 1.0602 0.9095
0.9095 0.9087 0.7623 0.6435 0.5210 0.5210 0.5029 0.2653 0.2653 0.3003
0.1949 0.1949 0.1780 0.0202 0.1123 0.0586 0.0805 0.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013348
-V(xc)+E(xc) XCENC = 1.37840130
PAW double counting = 5.44860351 -5.44321211
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861996
---------------------------------------------------
free energy TOTEN = -11.51496074 eV
energy without entropy = -11.51496074
----------------------------------------- Iteration 3( 31) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.18306E-05 rms(broyden)= 0.18276E-05
rms(prec ) = 0.18836E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9366
4.1492 2.9944 2.6426 2.4001 2.1448 1.7097 1.3891 1.2263 1.0610 0.9103
0.9103 0.9086 0.7629 0.6436 0.5207 0.5207 0.5034 0.2666 0.2666 0.2992
0.1950 0.1950 0.1751 0.0139 0.0203 0.1052 0.0836 0.0836 0.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013347
-V(xc)+E(xc) XCENC = 1.37840134
PAW double counting = 5.44860361 -5.44321221
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861940
---------------------------------------------------
free energy TOTEN = -11.51496013 eV
energy without entropy = -11.51496013
----------------------------------------- Iteration 3( 32) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24576E-05 rms(broyden)= 0.24563E-05
rms(prec ) = 0.25329E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
4.1557 2.9944 2.6361 2.4025 2.1446 1.7098 1.3926 1.2305 1.0651 0.9166
0.9166 0.9037 0.7649 0.6439 0.5275 0.5275 0.5015 0.2611 0.2611 0.0944
0.2830 0.2011 0.2011 0.1963 0.1333 0.0834 0.0834 0.0622 0.0202 0.0120
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013347
-V(xc)+E(xc) XCENC = 1.37840134
PAW double counting = 5.44860333 -5.44321192
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862016
---------------------------------------------------
free energy TOTEN = -11.51496089 eV
energy without entropy = -11.51496089
----------------------------------------- Iteration 3( 33) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19579E-05 rms(broyden)= 0.19555E-05
rms(prec ) = 0.20237E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8818
4.1519 2.9942 2.6370 2.4021 2.1426 1.7097 1.3922 1.2299 1.0646 0.9139
0.9139 0.9073 0.7654 0.6439 0.5276 0.5276 0.5016 0.2627 0.2627 0.2826
0.0979 0.2005 0.2005 0.1964 0.1326 0.0118 0.0118 0.0202 0.0838 0.0838
0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013348
-V(xc)+E(xc) XCENC = 1.37840135
PAW double counting = 5.44860356 -5.44321215
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862036
---------------------------------------------------
free energy TOTEN = -11.51496109 eV
energy without entropy = -11.51496109
----------------------------------------- Iteration 3( 34) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24478E-05 rms(broyden)= 0.24472E-05
rms(prec ) = 0.25288E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8625
4.1289 2.9969 2.6713 2.4072 2.1527 1.7042 1.3893 1.2316 1.0608 0.9360
0.8907 0.8907 0.7747 0.6455 0.5410 0.5410 0.5041 0.2478 0.2478 0.1477
0.1477 0.2841 0.2419 0.1983 0.1983 0.1484 0.0048 0.0117 0.0202 0.0851
0.0851 0.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013348
-V(xc)+E(xc) XCENC = 1.37840135
PAW double counting = 5.44860358 -5.44321217
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57861980
---------------------------------------------------
free energy TOTEN = -11.51496053 eV
energy without entropy = -11.51496053
----------------------------------------- Iteration 3( 35) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19948E-05 rms(broyden)= 0.19938E-05
rms(prec ) = 0.20798E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
4.1700 2.9980 2.6641 2.4152 2.2057 1.7063 1.3880 1.2237 1.0465 0.9586
0.8846 0.8846 0.7647 0.6451 0.5204 0.5204 0.5066 0.1836 0.2308 0.2308
0.3395 0.1902 0.1902 0.1971 0.1971 0.2345 0.1471 0.0049 0.0118 0.0202
0.0848 0.0848 0.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013347
-V(xc)+E(xc) XCENC = 1.37840130
PAW double counting = 5.44860221 -5.44321079
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862366
---------------------------------------------------
free energy TOTEN = -11.51496442 eV
energy without entropy = -11.51496442
----------------------------------------- Iteration 3( 36) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24608E-05 rms(broyden)= 0.24593E-05
rms(prec ) = 0.25547E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8249
4.1921 2.9980 2.6519 2.4249 2.2290 1.7054 1.3884 1.2281 1.0454 0.9578
0.8903 0.8903 0.7640 0.6455 0.5084 0.5146 0.5146 0.3389 0.2541 0.2541
0.1474 0.1863 0.1863 0.2425 0.1981 0.1981 0.0746 0.1489 0.0049 0.0118
0.0202 0.0850 0.0850 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013346
-V(xc)+E(xc) XCENC = 1.37840131
PAW double counting = 5.44860232 -5.44321092
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862136
---------------------------------------------------
free energy TOTEN = -11.51496210 eV
energy without entropy = -11.51496210
----------------------------------------- Iteration 3( 37) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19197E-05 rms(broyden)= 0.19183E-05
rms(prec ) = 0.20063E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
4.1949 2.9978 2.6649 2.4260 2.2222 1.7050 1.3886 1.2296 1.0439 0.9697
0.8853 0.8853 0.7644 0.6454 0.5177 0.5177 0.5072 0.2630 0.2630 0.3459
0.1356 0.1356 0.1873 0.1873 0.2443 0.1990 0.1990 0.1489 0.0416 0.0850
0.0850 0.0632 0.0202 0.0049 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013346
-V(xc)+E(xc) XCENC = 1.37840133
PAW double counting = 5.44860270 -5.44321130
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862020
---------------------------------------------------
free energy TOTEN = -11.51496092 eV
energy without entropy = -11.51496092
----------------------------------------- Iteration 3( 38) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22978E-05 rms(broyden)= 0.22956E-05
rms(prec ) = 0.23945E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7831
4.1792 2.9978 2.6662 2.4227 2.2221 1.7065 1.3890 1.2282 1.0449 0.9675
0.8852 0.8852 0.7650 0.6458 0.5159 0.5159 0.5092 0.2634 0.2634 0.3455
0.1857 0.1857 0.2456 0.2014 0.2014 0.1020 0.1020 0.0901 0.1493 0.0396
0.0850 0.0850 0.0049 0.0118 0.0202 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013346
-V(xc)+E(xc) XCENC = 1.37840133
PAW double counting = 5.44860237 -5.44321096
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862063
---------------------------------------------------
free energy TOTEN = -11.51496134 eV
energy without entropy = -11.51496134
----------------------------------------- Iteration 3( 39) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19311E-05 rms(broyden)= 0.19301E-05
rms(prec ) = 0.20163E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7654
4.1626 2.9977 2.6921 2.4037 2.2164 1.7079 1.3884 1.2317 1.0479 0.9636
0.8763 0.8763 0.7667 0.6467 0.5132 0.4926 0.4926 0.3616 0.2510 0.2510
0.2442 0.1894 0.1894 0.1986 0.1986 0.1401 0.1401 0.1240 0.1034 0.1494
0.0340 0.0850 0.0850 0.0049 0.0118 0.0202 0.0632
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013345
-V(xc)+E(xc) XCENC = 1.37840128
PAW double counting = 5.44860179 -5.44321038
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862252
---------------------------------------------------
free energy TOTEN = -11.51496327 eV
energy without entropy = -11.51496327
----------------------------------------- Iteration 3( 40) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24413E-05 rms(broyden)= 0.24403E-05
rms(prec ) = 0.25460E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
4.1359 2.9939 2.6744 2.4119 2.2130 1.7062 1.3853 1.2362 1.0473 0.9735
0.8640 0.8640 0.7734 0.6478 0.5137 0.4927 0.4927 0.3633 0.2496 0.2496
0.1436 0.1436 0.1883 0.1883 0.2483 0.2250 0.2250 0.1756 0.1756 0.0566
0.1496 0.0310 0.0850 0.0850 0.0632 0.0202 0.0049 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013345
-V(xc)+E(xc) XCENC = 1.37840127
PAW double counting = 5.44860185 -5.44321043
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862236
---------------------------------------------------
free energy TOTEN = -11.51496311 eV
energy without entropy = -11.51496311
----------------------------------------- Iteration 3( 41) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19892E-05 rms(broyden)= 0.19876E-05
rms(prec ) = 0.20886E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
4.1133 2.9952 2.6890 2.4074 2.1882 1.6924 1.3755 1.2366 1.0437 0.9897
0.8542 0.8542 0.7789 0.6482 0.5100 0.4641 0.4641 0.3874 0.2633 0.2633
0.2701 0.2485 0.2485 0.1931 0.1931 0.1490 0.1490 0.1745 0.1745 0.1115
0.1502 0.0539 0.0850 0.0850 0.0308 0.0632 0.0202 0.0118 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013345
-V(xc)+E(xc) XCENC = 1.37840127
PAW double counting = 5.44860172 -5.44321030
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862134
---------------------------------------------------
free energy TOTEN = -11.51496211 eV
energy without entropy = -11.51496211
----------------------------------------- Iteration 3( 42) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25281E-05 rms(broyden)= 0.25274E-05
rms(prec ) = 0.26319E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
4.0795 2.9985 2.6939 2.3948 2.1641 1.6944 1.3746 1.2423 1.0463 0.9798
0.8697 0.8697 0.7735 0.6478 0.5100 0.4557 0.4557 0.4099 0.2646 0.2646
0.2741 0.2686 0.2686 0.1977 0.1977 0.1665 0.1665 0.1752 0.1752 0.1145
0.1145 0.1502 0.0850 0.0850 0.0503 0.0306 0.0632 0.0202 0.0118 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013346
-V(xc)+E(xc) XCENC = 1.37840124
PAW double counting = 5.44860073 -5.44320932
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862168
---------------------------------------------------
free energy TOTEN = -11.51496248 eV
energy without entropy = -11.51496248
----------------------------------------- Iteration 3( 43) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.19775E-05 rms(broyden)= 0.19761E-05
rms(prec ) = 0.20742E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
4.0967 3.0047 2.7003 2.3944 2.1784 1.7018 1.3795 1.2290 1.0446 0.9676
0.8708 0.8708 0.7594 0.6461 0.5040 0.4544 0.4544 0.4343 0.2733 0.2733
0.2844 0.2579 0.2579 0.2077 0.2077 0.1822 0.1822 0.1783 0.1783 0.1362
0.1362 0.1504 0.0921 0.0850 0.0850 0.0493 0.0306 0.0632 0.0049 0.0118
0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013345
-V(xc)+E(xc) XCENC = 1.37840118
PAW double counting = 5.44860043 -5.44320902
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862110
---------------------------------------------------
free energy TOTEN = -11.51496196 eV
energy without entropy = -11.51496196
----------------------------------------- Iteration 3( 44) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.25943E-05 rms(broyden)= 0.25931E-05
rms(prec ) = 0.27061E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
4.0969 3.0046 2.7002 2.3947 2.1785 1.7018 1.3795 1.2292 1.0445 0.9680
0.8707 0.8707 0.7595 0.6462 0.5044 0.4543 0.4543 0.4344 0.2733 0.2733
0.2843 0.2579 0.2579 0.2077 0.2077 0.1821 0.1821 0.1783 0.1783 0.1361
0.1361 0.1504 0.0923 0.0850 0.0850 0.0632 0.0493 0.0306 0.0202 0.0014
0.0118 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013343
-V(xc)+E(xc) XCENC = 1.37840116
PAW double counting = 5.44860073 -5.44320931
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862204
---------------------------------------------------
free energy TOTEN = -11.51496290 eV
energy without entropy = -11.51496290
----------------------------------------- Iteration 3( 45) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21078E-05 rms(broyden)= 0.21066E-05
rms(prec ) = 0.22302E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
4.1292 3.0076 2.7027 2.3899 2.2011 1.7035 1.3831 1.2252 1.0541 0.9225
0.8982 0.8982 0.7470 0.6444 0.5100 0.4583 0.4583 0.4404 0.2722 0.2722
0.2847 0.2584 0.2584 0.2086 0.2086 0.1833 0.1833 0.1822 0.1822 0.1424
0.1424 0.1505 0.0956 0.0956 0.0850 0.0850 0.0492 0.0632 0.0306 0.0280
0.0202 0.0118 0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013343
-V(xc)+E(xc) XCENC = 1.37840115
PAW double counting = 5.44860049 -5.44320908
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862200
---------------------------------------------------
free energy TOTEN = -11.51496287 eV
energy without entropy = -11.51496287
----------------------------------------- Iteration 3( 46) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26782E-05 rms(broyden)= 0.26776E-05
rms(prec ) = 0.27825E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
4.1333 3.0086 2.7046 2.3960 2.1913 1.7039 1.3832 1.2246 1.0518 0.9383
0.8921 0.8921 0.7516 0.6459 0.5169 0.4454 0.4454 0.4302 0.2715 0.2715
0.2812 0.1948 0.1948 0.2627 0.2627 0.2125 0.2125 0.1439 0.1439 0.1813
0.1813 0.0967 0.0967 0.1504 0.0493 0.0306 0.0850 0.0850 0.0632 0.0364
0.0364 0.0049 0.0118 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013343
-V(xc)+E(xc) XCENC = 1.37840118
PAW double counting = 5.44860108 -5.44320967
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862495
---------------------------------------------------
free energy TOTEN = -11.51496580 eV
energy without entropy = -11.51496580
----------------------------------------- Iteration 3( 47) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21884E-05 rms(broyden)= 0.21873E-05
rms(prec ) = 0.23045E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5892
3.7941 2.8920 2.7792 2.1142 2.1142 1.6932 1.0906 0.7343 0.7343 0.7132
0.4445 0.4445 0.4118 0.2775 0.2775 0.3008 0.2551 0.2551 0.2057 0.2057
0.1747 0.1747 0.1827 0.1827 0.1275 0.1275 0.1038 0.1038 0.0974 0.0501
0.1125 0.0905 0.0905 0.0786 0.0301 0.0336 0.0336 0.0048 0.0153 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013343
-V(xc)+E(xc) XCENC = 1.37840118
PAW double counting = 5.44860091 -5.44320950
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862528
---------------------------------------------------
free energy TOTEN = -11.51496612 eV
energy without entropy = -11.51496612
----------------------------------------- Iteration 3( 48) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28025E-05 rms(broyden)= 0.28012E-05
rms(prec ) = 0.29010E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5749
3.7968 2.8989 2.7733 2.1108 2.1108 1.6916 1.0922 0.7352 0.7352 0.7123
0.4425 0.4425 0.4123 0.2768 0.2768 0.3008 0.2556 0.2556 0.2059 0.2059
0.1738 0.1738 0.1826 0.1826 0.1320 0.1320 0.1005 0.1005 0.0956 0.1083
0.0916 0.0916 0.0500 0.0808 0.0301 0.0272 0.0272 0.0274 0.0047 0.0127
0.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013339
-V(xc)+E(xc) XCENC = 1.37840109
PAW double counting = 5.44860007 -5.44320866
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862146
---------------------------------------------------
free energy TOTEN = -11.51496235 eV
energy without entropy = -11.51496235
----------------------------------------- Iteration 3( 49) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21727E-05 rms(broyden)= 0.21719E-05
rms(prec ) = 0.23082E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5664
3.8212 2.9023 2.7761 2.1546 2.0689 1.6986 1.0906 0.7353 0.7353 0.7204
0.4661 0.4661 0.4266 0.2829 0.2829 0.3009 0.2482 0.2482 0.2032 0.2032
0.1745 0.1745 0.1812 0.1812 0.1290 0.1290 0.1088 0.1088 0.0819 0.0819
0.1082 0.0926 0.0926 0.0498 0.0804 0.0302 0.0382 0.0382 0.0403 0.0048
0.0148 0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013339
-V(xc)+E(xc) XCENC = 1.37840109
PAW double counting = 5.44859988 -5.44320846
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862228
---------------------------------------------------
free energy TOTEN = -11.51496317 eV
energy without entropy = -11.51496317
----------------------------------------- Iteration 3( 50) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28581E-05 rms(broyden)= 0.28575E-05
rms(prec ) = 0.29760E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
3.7021 2.9053 2.7475 2.1302 2.1302 1.6999 1.0921 0.7423 0.7423 0.7196
0.4741 0.4741 0.4419 0.2966 0.2966 0.3025 0.2375 0.2375 0.1602 0.1602
0.1699 0.1699 0.1933 0.1933 0.1800 0.1800 0.1268 0.1058 0.1058 0.0794
0.0794 0.1067 0.0947 0.0947 0.0799 0.0501 0.0448 0.0448 0.0301 0.0458
0.0048 0.0149 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013338
-V(xc)+E(xc) XCENC = 1.37840109
PAW double counting = 5.44859974 -5.44320833
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862495
---------------------------------------------------
free energy TOTEN = -11.51496583 eV
energy without entropy = -11.51496583
----------------------------------------- Iteration 3( 51) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.23078E-05 rms(broyden)= 0.23056E-05
rms(prec ) = 0.24415E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5480
3.7180 2.9023 2.7589 2.1423 2.1423 1.7001 1.0918 0.7492 0.7492 0.7252
0.4885 0.4885 0.4295 0.3090 0.3090 0.2949 0.2329 0.2329 0.1646 0.1646
0.1749 0.1749 0.1912 0.1912 0.1770 0.1770 0.1126 0.1126 0.0990 0.0990
0.0894 0.0894 0.1008 0.0984 0.0984 0.0803 0.0501 0.0464 0.0464 0.0301
0.0460 0.0048 0.0149 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013340
-V(xc)+E(xc) XCENC = 1.37840110
PAW double counting = 5.44859925 -5.44320783
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862256
---------------------------------------------------
free energy TOTEN = -11.51496346 eV
energy without entropy = -11.51496346
----------------------------------------- Iteration 3( 52) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28770E-05 rms(broyden)= 0.28753E-05
rms(prec ) = 0.30078E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4011
3.3841 2.3639 2.1606 1.5024 0.8447 0.5927 0.5177 0.5177 0.3059 0.3059
0.2791 0.2376 0.2376 0.1919 0.1919 0.2094 0.2094 0.1773 0.1773 0.1823
0.1823 0.1231 0.1231 0.0930 0.0930 0.0974 0.0974 0.0837 0.0715 0.0715
0.0881 0.0881 0.0515 0.0321 0.0480 0.0379 0.0379 0.0155 0.0155 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013341
-V(xc)+E(xc) XCENC = 1.37840112
PAW double counting = 5.44859931 -5.44320789
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862307
---------------------------------------------------
free energy TOTEN = -11.51496395 eV
energy without entropy = -11.51496395
----------------------------------------- Iteration 3( 53) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22109E-05 rms(broyden)= 0.22094E-05
rms(prec ) = 0.23640E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3916
3.3924 2.3798 2.1573 1.4935 0.8661 0.5927 0.5213 0.5213 0.3059 0.3059
0.2706 0.2284 0.2284 0.1882 0.1882 0.2098 0.2098 0.1757 0.1757 0.1819
0.1819 0.1192 0.1192 0.0990 0.0990 0.0734 0.0734 0.0716 0.1049 0.0861
0.0861 0.0832 0.0508 0.0605 0.0336 0.0360 0.0360 0.0352 0.0060 0.0060
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013342
-V(xc)+E(xc) XCENC = 1.37840104
PAW double counting = 5.44859995 -5.44320853
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862052
---------------------------------------------------
free energy TOTEN = -11.51496148 eV
energy without entropy = -11.51496148
----------------------------------------- Iteration 3( 54) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28099E-05 rms(broyden)= 0.28090E-05
rms(prec ) = 0.29527E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3872
3.4177 2.3881 2.1496 1.4936 0.8710 0.5881 0.5307 0.5307 0.3082 0.3082
0.2765 0.2001 0.2001 0.2215 0.2215 0.2109 0.2109 0.1868 0.1868 0.1826
0.1826 0.1351 0.1351 0.0984 0.0931 0.0931 0.0825 0.0825 0.1054 0.0890
0.0890 0.0511 0.0326 0.0775 0.0556 0.0556 0.0353 0.0353 0.0290 0.0081
0.0081 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013342
-V(xc)+E(xc) XCENC = 1.37840104
PAW double counting = 5.44860027 -5.44320885
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862177
---------------------------------------------------
free energy TOTEN = -11.51496273 eV
energy without entropy = -11.51496273
----------------------------------------- Iteration 3( 55) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.21746E-05 rms(broyden)= 0.21721E-05
rms(prec ) = 0.23349E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3802
3.4180 2.3881 2.1465 1.5076 0.8812 0.6060 0.5290 0.5290 0.3066 0.3066
0.2702 0.1970 0.1970 0.1889 0.1889 0.2102 0.2102 0.1973 0.1973 0.1822
0.1822 0.1375 0.1375 0.1346 0.1346 0.0954 0.0954 0.0989 0.0815 0.0815
0.0968 0.0798 0.0518 0.0532 0.0532 0.0381 0.0381 0.0327 0.0323 0.0128
0.0103 0.0103 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013342
-V(xc)+E(xc) XCENC = 1.37840104
PAW double counting = 5.44859998 -5.44320856
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862588
---------------------------------------------------
free energy TOTEN = -11.51496684 eV
energy without entropy = -11.51496684
----------------------------------------- Iteration 3( 56) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.26981E-05 rms(broyden)= 0.26962E-05
rms(prec ) = 0.28630E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3749
3.4113 2.3281 2.2002 1.5046 0.9035 0.6011 0.5378 0.5378 0.3039 0.3039
0.2162 0.2162 0.2590 0.2590 0.1981 0.1981 0.2090 0.2090 0.1524 0.1524
0.1823 0.1823 0.1486 0.1486 0.1534 0.0908 0.0908 0.0927 0.0777 0.0777
0.0721 0.0721 0.0781 0.0582 0.0582 0.0496 0.0366 0.0366 0.0337 0.0275
0.0077 0.0077 0.0075 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013342
-V(xc)+E(xc) XCENC = 1.37840104
PAW double counting = 5.44860007 -5.44320865
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862639
---------------------------------------------------
free energy TOTEN = -11.51496735 eV
energy without entropy = -11.51496735
----------------------------------------- Iteration 3( 57) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.22505E-05 rms(broyden)= 0.22491E-05
rms(prec ) = 0.24202E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2159
2.8643 0.5839 0.5839 0.2811 0.2811 0.2871 0.2871 0.2598 0.2134 0.2134
0.1866 0.1866 0.1667 0.1667 0.1947 0.1947 0.1858 0.1858 0.1126 0.1126
0.1028 0.1028 0.1260 0.0819 0.0819 0.0950 0.0950 0.0556 0.0556 0.0567
0.0477 0.0440 0.0440 0.0346 0.0177 0.0177 0.0136 0.0053 0.0053 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013342
-V(xc)+E(xc) XCENC = 1.37840105
PAW double counting = 5.44859981 -5.44320841
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862353
---------------------------------------------------
free energy TOTEN = -11.51496449 eV
energy without entropy = -11.51496449
----------------------------------------- Iteration 3( 58) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.29035E-05 rms(broyden)= 0.29023E-05
rms(prec ) = 0.30724E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2186
2.9106 0.5661 0.5661 0.3268 0.2773 0.2773 0.2549 0.2549 0.2331 0.2331
0.2018 0.2018 0.1972 0.1832 0.1832 0.1975 0.1975 0.1791 0.1791 0.1380
0.1145 0.1145 0.1125 0.1125 0.0945 0.0945 0.0818 0.0818 0.0573 0.0573
0.0578 0.0500 0.0442 0.0442 0.0352 0.0135 0.0135 0.0093 0.0093 0.0016
0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013349
-V(xc)+E(xc) XCENC = 1.37840105
PAW double counting = 5.44859903 -5.44320761
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862635
---------------------------------------------------
free energy TOTEN = -11.51496738 eV
energy without entropy = -11.51496738
----------------------------------------- Iteration 3( 59) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.24225E-05 rms(broyden)= 0.24217E-05
rms(prec ) = 0.26301E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2189
2.9025 0.5523 0.5523 0.3264 0.2931 0.2931 0.2811 0.2811 0.2505 0.2505
0.1891 0.1891 0.1805 0.1805 0.1823 0.1823 0.1954 0.1954 0.1779 0.1779
0.1241 0.1241 0.1077 0.1077 0.1309 0.0911 0.0911 0.0946 0.0946 0.0576
0.0576 0.0556 0.0473 0.0435 0.0435 0.0355 0.0100 0.0100 0.0144 0.0144
0.0019 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013348
-V(xc)+E(xc) XCENC = 1.37840102
PAW double counting = 5.44859899 -5.44320757
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862535
---------------------------------------------------
free energy TOTEN = -11.51496640 eV
energy without entropy = -11.51496640
----------------------------------------- Iteration 3( 60) ---------------------------------------
--------------------------------------------
Broyden mixing:
rms(total) = 0.28775E-05 rms(broyden)= 0.28765E-05
rms(prec ) = 0.30779E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2235
2.9105 0.5308 0.5308 0.3621 0.3621 0.3135 0.3135 0.2993 0.2993 0.2297
0.2297 0.1957 0.1746 0.1746 0.2142 0.2142 0.1823 0.1823 0.1851 0.1851
0.1899 0.1190 0.1190 0.1078 0.1078 0.1053 0.1053 0.1096 0.0838 0.0838
0.0617 0.0537 0.0537 0.0509 0.0403 0.0403 0.0336 0.0119 0.0119 0.0138
0.0138 0.0016 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
-Hartree energ DENC = -1.32013347
-V(xc)+E(xc) XCENC = 1.37840100
PAW double counting = 5.44859880 -5.44320739
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -11.57862561
---------------------------------------------------
free energy TOTEN = -11.51496667 eV
energy without entropy = -11.51496667
change of polarisation eV/A/(eV/A) component 3 : 0.014 -0.002 24.053
dielectric tensor component 3 : 0.005 -0.001 9.569
--------------------------------------------------------------------------------------------------------
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (e Angst)
-----------------------------------------------------------------------------
-0.01413 -0.05482 -0.27221 ( -0.02612 -0.00732 0.06403)
-0.05482 -0.06855 0.11803 ( -0.00732 -0.00309 -0.00277)
-0.27217 0.11803 0.05840 ( 0.06403 -0.00277 0.00414)
PIEZOELECTRIC TENSOR FIELD DIRECTION 3 (C/m^2)
-----------------------------------------------------------------------------
-0.00045 -0.00173 -0.00859
-0.00173 -0.00216 0.00372
-0.00859 0.00372 0.00184
POSITION DIRECTION 3 BORN EFFECTIVE CHARGE (rigid.aug. ionic)
-----------------------------------------------------------------------------------------
1.51317 5.36919 5.56779 -2.06693 0.05153 -4.15346 ( 0.82155 6.00000)
2.07020 4.67217 2.03869 2.06362 -0.05088 -4.15592 ( 0.82155 6.00000)
5.65357 0.34851 1.49040 -2.08992 -0.09068 -4.07320 ( 0.82123 6.00000)
5.09654 9.69285 5.01949 1.99775 0.01158 -4.12478 ( 0.82122 6.00000)
5.65357 4.67217 1.49040 -2.05843 0.05143 -4.14931 ( 0.82155 6.00000)
5.09654 5.36919 5.01949 2.06060 -0.05299 -4.14602 ( 0.82155 6.00000)
1.51317 9.69285 5.56779 -2.03110 -0.01518 -4.20785 ( 0.82194 6.00000)
2.07020 0.34851 2.03869 2.10688 0.09296 -4.15323 ( 0.82205 6.00000)
7.11856 2.51034 3.98833 0.03376 -0.00403 -2.21074 ( 0.82223 6.00000)
3.63155 7.53102 0.45924 -0.01763 0.00619 -2.21259 ( 0.82227 6.00000)
0.04818 7.53102 3.06986 0.00230 0.00582 -2.20417 ( 0.82231 6.00000)
3.53519 2.51034 6.59895 -0.02277 -0.00534 -2.20266 ( 0.82230 6.00000)
0.06000 0.00000 3.52909 -0.83585 -1.11412 7.76435 ( -0.29134 12.00000)
3.58337 0.00000 0.00000 0.85661 1.11460 7.76917 ( -0.29209 12.00000)
0.00000 5.02068 3.52909 -0.84846 1.11719 7.79309 ( -0.29207 12.00000)
3.58337 5.02068 0.00000 0.84914 -1.11895 7.79034 ( -0.29209 12.00000)
0.35256 2.51034 0.08055 -0.21640 0.00946 2.73598 ( 1.67369 10.00000)
3.23081 7.53102 3.60964 0.24432 0.01934 2.72472 ( 1.67397 10.00000)
6.81418 7.53102 6.97764 -0.23194 -0.00805 2.72121 ( 1.67356 10.00000)
3.93593 2.51034 3.44855 0.20511 -0.01990 2.73706 ( 1.67333 10.00000)
-----------------------------------------------------------------------------------------
total drift (improves with k-points): 0.00067 -0.00002 0.04199
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.943522 0.000882 0.004946
0.000927 9.746319 -0.000615
0.005078 -0.000606 9.569053
------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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)
------------------------------------------------------
9.943522 0.000882 0.004946
0.000927 9.746319 -0.000615
0.005078 -0.000606 9.569053
------------------------------------------------------
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.01440 0.28396 -0.19284 -0.04512 0.02754 0.21038
y -0.05268 0.02781 -0.00800 0.15126 0.05626 0.06312
z -0.01413 -0.06855 0.05840 -0.05482 0.11803 -0.27221
PIEZOELECTRIC TENSOR (including local field effects) for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00045 0.00896 -0.00608 -0.00142 0.00087 0.00664
y -0.00166 0.00088 -0.00025 0.00477 0.00177 0.00199
z -0.00045 -0.00216 0.00184 -0.00173 0.00372 -0.00859
BORN EFFECTIVE CHARGES (including local field effects) (in |e|, cummulative output)
---------------------------------------------------------------------------------
ion 1
1 -4.39881 0.04796 -2.12754
2 0.07082 -2.14845 -0.00220
3 -2.06697 0.05153 -4.15556
ion 2
1 -4.39223 0.04814 2.12788
2 0.07608 -2.14983 -0.00215
3 2.06359 -0.05088 -4.15802
ion 3
1 -4.43688 -0.07350 -2.05932
2 -0.08679 -2.17590 -0.01178
3 -2.08995 -0.09068 -4.07530
ion 4
1 -4.33193 -0.01431 2.02814
2 -0.05784 -2.18152 -0.01779
3 1.99772 0.01158 -4.12688
ion 5
1 -4.38504 0.04968 -2.13005
2 0.07641 -2.14110 0.00097
3 -2.05847 0.05144 -4.15141
ion 6
1 -4.38977 0.04970 2.12881
2 0.07220 -2.13807 0.00190
3 2.06057 -0.05299 -4.14812
ion 7
1 -4.28703 -0.02766 -2.18475
2 -0.06214 -2.11258 0.01168
3 -2.03114 -0.01518 -4.20995
ion 8
1 -4.37851 -0.08435 2.20481
2 -0.09135 -2.10521 0.01969
3 2.10685 0.09296 -4.15533
ion 9
1 -1.95922 0.02687 -0.19032
2 0.08646 -6.44373 0.00602
3 0.03373 -0.00403 -2.21284
ion 10
1 -1.95021 -0.02508 0.19754
2 0.02141 -6.46163 -0.00810
3 -0.01766 0.00619 -2.21469
ion 11
1 -1.94640 -0.02881 -0.21744
2 -0.08827 -6.45962 -0.00169
3 0.00227 0.00582 -2.20627
ion 12
1 -1.95205 0.02514 0.20518
2 -0.02175 -6.45524 0.00829
3 -0.02281 -0.00534 -2.20475
ion 13
1 7.95568 -0.03773 0.66180
2 -0.06056 8.03277 0.82395
3 -0.83589 -1.11412 7.76225
ion 14
1 7.98248 -0.03440 -0.64379
2 -0.06229 8.05145 -0.82833
3 0.85658 1.11460 7.76707
ion 15
1 8.03601 0.03900 0.66504
2 0.06387 8.04717 -0.82939
3 -0.84850 1.11719 7.79099
ion 16
1 8.03464 0.03716 -0.66366
2 0.06373 8.05130 0.82950
3 0.84911 -1.11895 7.78824
ion 17
1 2.70407 0.04543 -0.22347
2 0.01444 2.69263 -0.00141
3 -0.21643 0.00946 2.73388
ion 18
1 2.69226 -0.01565 0.20178
2 0.01396 2.69277 0.00367
3 0.24429 0.01934 2.72262
ion 19
1 2.70090 -0.04582 -0.18852
2 -0.01486 2.70234 0.00083
3 -0.23197 -0.00805 2.71911
ion 20
1 2.70204 0.01823 0.20789
2 -0.01354 2.70244 -0.00367
3 0.20508 -0.01989 2.73496
--------------------------------------------------------------------------------------------------------
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 2.111 0.011 3.275
2 1.154 2.111 0.011 3.275
3 1.154 2.106 0.010 3.271
4 1.154 2.105 0.010 3.269
5 1.154 2.111 0.011 3.275
6 1.154 2.111 0.011 3.275
7 1.154 2.115 0.011 3.280
8 1.154 2.117 0.011 3.282
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 1.444 9.529
14 2.095 5.990 1.441 9.526
15 2.095 5.990 1.441 9.525
16 2.095 5.990 1.441 9.526
17 2.018 5.842 0.479 8.340
18 2.019 5.843 0.480 8.342
19 2.018 5.842 0.478 8.339
20 2.018 5.842 0.477 8.337
--------------------------------------------------
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): 791.252
User time (sec): 785.981
System time (sec): 5.271
Elapsed time (sec): 806.269
Maximum memory used (kb): 200864.
Average memory used (kb): N/A
Minor page faults: 32416
Major page faults: 72
Voluntary context switches: 195226