vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.10.21 20:23:54
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.618 0.314 0.417- 23 1.56
2 0.861 0.296 0.105- 6 1.54
3 0.253 0.817 0.540- 39 1.78
4 0.895 0.828 0.455-
5 0.501 0.043 0.055- 40 1.70
6 0.861 0.218 0.038- 2 1.54
7 0.332 0.764 0.080-
8 0.197 0.436 0.747- 37 1.00
9 0.247 0.387 0.315- 15 0.98
10 0.934 0.964 0.815- 34 0.99
11 0.819 0.174 0.553-
12 0.945 0.717 0.235- 25 0.99
13 0.129 0.780 0.385-
14 0.781 0.412 0.105- 20 0.75
15 0.290 0.366 0.290- 9 0.98
16 0.688 0.895 0.602- 43 1.15
17 0.373 0.765 0.376-
18 0.038 0.436 0.333-
19 0.691 0.845 0.507- 43 1.13
20 0.759 0.444 0.079- 14 0.75
21 0.737 0.472 0.753-
22 0.557 0.137 0.773-
23 0.689 0.310 0.375- 1 1.56
24 0.793 0.128 0.275- 36 0.76
25 0.976 0.667 0.224- 12 0.99
26 0.141 0.232 0.919-
27 0.575 0.940 0.172- 31 0.67
28 0.808 0.766 0.797- 41 1.16
29 0.534 0.132 0.455-
30 0.382 0.032 0.032- 40 1.11
31 0.564 0.973 0.146- 27 0.67
32 0.389 0.386 0.056-
33 0.416 0.927 0.998- 40 1.09
34 0.962 0.997 0.858- 10 0.99
35 0.765 0.436 0.753-
36 0.809 0.150 0.315- 24 0.76
37 0.165 0.435 0.696- 8 1.00
38 0.163 0.541 0.352-
39 0.185 0.885 0.572- 3 1.78
40 0.428 0.991 0.029- 33 1.09 30 1.11 5 1.70
41 0.839 0.778 0.861- 28 1.16
42 0.508 0.658 0.779-
43 0.659 0.900 0.536- 19 1.13 16 1.15
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.617972900 0.313692140 0.417443770
0.861405010 0.295595380 0.104817030
0.253477720 0.816818710 0.540134290
0.894856450 0.827725750 0.455454450
0.500844810 0.043288430 0.054693930
0.860852870 0.217652320 0.037535230
0.332429440 0.763690630 0.079676610
0.196826990 0.436121230 0.747430710
0.247038530 0.386837320 0.314682060
0.933540490 0.964381510 0.815314490
0.819028390 0.174468090 0.553304930
0.944651440 0.717478760 0.234626860
0.128948250 0.779597800 0.384632630
0.780502050 0.411991360 0.104990690
0.289639870 0.365632810 0.290309340
0.687935660 0.894584220 0.602295770
0.372551000 0.764909120 0.376321510
0.038248260 0.436010150 0.333250680
0.690887450 0.844919340 0.506662250
0.759138210 0.443729600 0.079326260
0.737055420 0.472427870 0.753249220
0.557351100 0.136654160 0.773199750
0.689123970 0.309787090 0.375359690
0.792966750 0.128138170 0.274616750
0.976030900 0.667215970 0.223567570
0.141471820 0.231897730 0.918664210
0.574717620 0.940191390 0.172216490
0.808412730 0.766091060 0.796596400
0.534166930 0.132046350 0.454558340
0.381933390 0.032422730 0.031670680
0.564119560 0.973467970 0.145873220
0.389078710 0.386307160 0.055819250
0.416286590 0.927464510 0.997835600
0.961834770 0.996741440 0.858229830
0.764988200 0.435890870 0.753375180
0.809455890 0.149801760 0.314645550
0.165352880 0.434800750 0.695501880
0.163149290 0.541029870 0.352049500
0.184641000 0.884740480 0.572171320
0.427780400 0.991056420 0.028747540
0.839299900 0.777581960 0.861210330
0.508062970 0.658312550 0.779213570
0.659173440 0.899882500 0.536013120
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
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 80
number of dos NEDOS = 301 number of ions NIONS = 43
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 5 7 25 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 111.0000 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 = 1; SIGMA = 0.20 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 = 0.31E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 104.65 706.22
Fermi-wavevector in a.u.,A,eV,Ry = 0.476553 0.900556 3.089927 0.227103
Thomas-Fermi vector in A = 1.472006
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
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= F 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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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 24
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.61797290 0.31369214 0.41744377
0.86140501 0.29559538 0.10481703
0.25347772 0.81681871 0.54013429
0.89485645 0.82772575 0.45545445
0.50084481 0.04328843 0.05469393
0.86085287 0.21765232 0.03753523
0.33242944 0.76369063 0.07967661
0.19682699 0.43612123 0.74743071
0.24703853 0.38683732 0.31468206
0.93354049 0.96438151 0.81531449
0.81902839 0.17446809 0.55330493
0.94465144 0.71747876 0.23462686
0.12894825 0.77959780 0.38463263
0.78050205 0.41199136 0.10499069
0.28963987 0.36563281 0.29030934
0.68793566 0.89458422 0.60229577
0.37255100 0.76490912 0.37632151
0.03824826 0.43601015 0.33325068
0.69088745 0.84491934 0.50666225
0.75913821 0.44372960 0.07932626
0.73705542 0.47242787 0.75324922
0.55735110 0.13665416 0.77319975
0.68912397 0.30978709 0.37535969
0.79296675 0.12813817 0.27461675
0.97603090 0.66721597 0.22356757
0.14147182 0.23189773 0.91866421
0.57471762 0.94019139 0.17221649
0.80841273 0.76609106 0.79659640
0.53416693 0.13204635 0.45455834
0.38193339 0.03242273 0.03167068
0.56411956 0.97346797 0.14587322
0.38907871 0.38630716 0.05581925
0.41628659 0.92746451 0.99783560
0.96183477 0.99674144 0.85822983
0.76498820 0.43589087 0.75337518
0.80945589 0.14980176 0.31464555
0.16535288 0.43480075 0.69550188
0.16314929 0.54102987 0.35204950
0.18464100 0.88474048 0.57217132
0.42778040 0.99105642 0.02874754
0.83929990 0.77758196 0.86121033
0.50806297 0.65831255 0.77921357
0.65917344 0.89988250 0.53601312
position of ions in cartesian coordinates (Angst):
12.35945800 4.70538210 6.26165655
17.22810020 4.43393070 1.57225545
5.06955440 12.25228065 8.10201435
17.89712900 12.41588625 6.83181675
10.01689620 0.64932645 0.82040895
17.21705740 3.26478480 0.56302845
6.64858880 11.45535945 1.19514915
3.93653980 6.54181845 11.21146065
4.94077060 5.80255980 4.72023090
18.67080980 14.46572265 12.22971735
16.38056780 2.61702135 8.29957395
18.89302880 10.76218140 3.51940290
2.57896500 11.69396700 5.76948945
15.61004100 6.17987040 1.57486035
5.79279740 5.48449215 4.35464010
13.75871320 13.41876330 9.03443655
7.45102000 11.47363680 5.64482265
0.76496520 6.54015225 4.99876020
13.81774900 12.67379010 7.59993375
15.18276420 6.65594400 1.18989390
14.74110840 7.08641805 11.29873830
11.14702200 2.04981240 11.59799625
13.78247940 4.64680635 5.63039535
15.85933500 1.92207255 4.11925125
19.52061800 10.00823955 3.35351355
2.82943640 3.47846595 13.77996315
11.49435240 14.10287085 2.58324735
16.16825460 11.49136590 11.94894600
10.68333860 1.98069525 6.81837510
7.63866780 0.48634095 0.47506020
11.28239120 14.60201955 2.18809830
7.78157420 5.79460740 0.83728875
8.32573180 13.91196765 14.96753400
19.23669540 14.95112160 12.87344745
15.29976400 6.53836305 11.30062770
16.18911780 2.24702640 4.71968325
3.30705760 6.52201125 10.43252820
3.26298580 8.11544805 5.28074250
3.69282000 13.27110720 8.58256980
8.55560800 14.86584630 0.43121310
16.78599800 11.66372940 12.91815495
10.16125940 9.87468825 11.68820355
13.18346880 13.49823750 8.04019680
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 222019. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4015. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 132. kBytes
wavefun : 26298. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 111.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1494
Maximum index for augmentation-charges 1154 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6488270E+03 (-0.2586397E+04)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3287.33128591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.52410263
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.02924363
eigenvalues EBANDS = -592.06972175
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 648.82703946 eV
energy without entropy = 648.85628309 energy(sigma->0) = 648.83678734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 248
total energy-change (2. order) :-0.5550722E+03 (-0.5354485E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3287.33128591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.52410263
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = 0.01943368
eigenvalues EBANDS = -1147.19064835
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.75479017 eV
energy without entropy = 93.73535649 energy(sigma->0) = 93.74831227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2327449E+03 (-0.2094268E+03)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3287.33128591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.52410263
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.13560921
eigenvalues EBANDS = -1379.78049739
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.99010176 eV
energy without entropy = -138.85449256 energy(sigma->0) = -138.94489869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3034555E+02 (-0.2916548E+02)
number of electron 111.0000000 magnetization
augmentation part 111.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3287.33128591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.52410263
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.12614437
eigenvalues EBANDS = -1410.13551550
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.33565504 eV
energy without entropy = -169.20951066 energy(sigma->0) = -169.29360691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8125464E+00 (-0.8086260E+00)
number of electron 110.9999984 magnetization
augmentation part 5.3109590 magnetization
Broyden mixing:
rms(total) = 0.37708E+01 rms(broyden)= 0.37684E+01
rms(prec ) = 0.44982E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3287.33128591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 254.52410263
PAW double counting = 3570.94830049 -3499.21096548
entropy T*S EENTRO = -0.12691232
eigenvalues EBANDS = -1410.94729398
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.14820146 eV
energy without entropy = -170.02128915 energy(sigma->0) = -170.10589736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6824811E+02 (-0.3098306E+02)
number of electron 110.9999939 magnetization
augmentation part 0.2366162 magnetization
Broyden mixing:
rms(total) = 0.73779E+01 rms(broyden)= 0.73718E+01
rms(prec ) = 0.88887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3169
0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3609.40420568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.78281691
PAW double counting = 4722.94690956 -4654.35676151
entropy T*S EENTRO = -0.05950065
eigenvalues EBANDS = -1171.30141952
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.39630780 eV
energy without entropy = -238.33680716 energy(sigma->0) = -238.37647425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.9274635E+02 (-0.1074063E+02)
number of electron 111.0000005 magnetization
augmentation part 4.2209593 magnetization
Broyden mixing:
rms(total) = 0.29706E+01 rms(broyden)= 0.29613E+01
rms(prec ) = 0.37259E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3359
0.4378 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3466.16654457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.13320641
PAW double counting = 4620.46387086 -4550.44299684
entropy T*S EENTRO = -0.08292810
eigenvalues EBANDS = -1217.55041394
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.64995307 eV
energy without entropy = -145.56702497 energy(sigma->0) = -145.62231037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.8805508E+01 (-0.3118832E+01)
number of electron 111.0000005 magnetization
augmentation part 2.2347212 magnetization
Broyden mixing:
rms(total) = 0.43895E+01 rms(broyden)= 0.43875E+01
rms(prec ) = 0.53605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2476
0.4081 0.2727 0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3476.28437478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.85262528
PAW double counting = 4741.62027496 -4671.62600538
entropy T*S EENTRO = -0.06712501
eigenvalues EBANDS = -1199.33569308
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.84444490 eV
energy without entropy = -136.77731990 energy(sigma->0) = -136.82206990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5990726E+01 (-0.7742788E+00)
number of electron 110.9999989 magnetization
augmentation part 4.0276155 magnetization
Broyden mixing:
rms(total) = 0.23526E+01 rms(broyden)= 0.23491E+01
rms(prec ) = 0.29606E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2909
0.5768 0.2604 0.2604 0.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3474.41895942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.93812692
PAW double counting = 4757.74267735 -4687.67416857
entropy T*S EENTRO = -0.13404933
eigenvalues EBANDS = -1195.30319916
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.85371910 eV
energy without entropy = -130.71966977 energy(sigma->0) = -130.80903599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4721671E+01 (-0.2385142E+01)
number of electron 111.0000017 magnetization
augmentation part 2.4032165 magnetization
Broyden mixing:
rms(total) = 0.44435E+01 rms(broyden)= 0.44412E+01
rms(prec ) = 0.54774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3309
0.7290 0.3278 0.3278 0.2133 0.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3488.16936419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.53917239
PAW double counting = 4891.64573038 -4821.56472299
entropy T*S EENTRO = -0.04497359
eigenvalues EBANDS = -1186.97708556
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.57539047 eV
energy without entropy = -135.53041688 energy(sigma->0) = -135.56039928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5540693E+01 (-0.1122512E+01)
number of electron 110.9999996 magnetization
augmentation part 2.7980655 magnetization
Broyden mixing:
rms(total) = 0.31505E+01 rms(broyden)= 0.31498E+01
rms(prec ) = 0.38741E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3146
0.7840 0.3615 0.3615 0.1949 0.0575 0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3507.53393928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.65662366
PAW double counting = 5040.12492147 -4970.04471129
entropy T*S EENTRO = -0.26805444
eigenvalues EBANDS = -1162.96539054
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.03469731 eV
energy without entropy = -129.76664287 energy(sigma->0) = -129.94534583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1910886E+01 (-0.7175691E+00)
number of electron 110.9999994 magnetization
augmentation part 2.8628864 magnetization
Broyden mixing:
rms(total) = 0.35111E+01 rms(broyden)= 0.35087E+01
rms(prec ) = 0.43180E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3293
0.9238 0.4727 0.3086 0.2437 0.2437 0.0563 0.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3513.16665006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.96519060
PAW double counting = 5094.99703857 -5024.87815232
entropy T*S EENTRO = -0.09582577
eigenvalues EBANDS = -1159.76303772
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.94558358 eV
energy without entropy = -131.84975782 energy(sigma->0) = -131.91364166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.1765601E+00 (-0.1407504E+01)
number of electron 110.9999942 magnetization
augmentation part 0.8496151 magnetization
Broyden mixing:
rms(total) = 0.52372E+01 rms(broyden)= 0.52336E+01
rms(prec ) = 0.63980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3167
0.9795 0.5774 0.2843 0.2843 0.1873 0.1108 0.0549 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.99946431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.48530137
PAW double counting = 5197.42736374 -5127.17881203
entropy T*S EENTRO = 0.05346782
eigenvalues EBANDS = -1152.55273321
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131.76902352 eV
energy without entropy = -131.82249134 energy(sigma->0) = -131.78684613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.5109398E+01 (-0.7299826E+00)
number of electron 111.0000007 magnetization
augmentation part 1.4394270 magnetization
Broyden mixing:
rms(total) = 0.46821E+01 rms(broyden)= 0.46778E+01
rms(prec ) = 0.57105E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3286
1.0623 0.6372 0.3418 0.3418 0.2003 0.2003 0.0657 0.0572 0.0507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3513.39121404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.40151585
PAW double counting = 5219.99250775 -5149.61734710
entropy T*S EENTRO = -0.29178672
eigenvalues EBANDS = -1154.74915386
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.65962502 eV
energy without entropy = -126.36783830 energy(sigma->0) = -126.56236278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.2245586E+01 (-0.3226303E+01)
number of electron 110.9999986 magnetization
augmentation part 3.6217241 magnetization
Broyden mixing:
rms(total) = 0.25889E+01 rms(broyden)= 0.25815E+01
rms(prec ) = 0.32961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3232
1.1904 0.6193 0.3708 0.3708 0.2036 0.2036 0.1156 0.0556 0.0509 0.0509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3506.67906840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.99403576
PAW double counting = 5243.49640651 -5173.01140136
entropy T*S EENTRO = -0.05708237
eigenvalues EBANDS = -1159.15278180
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.41403855 eV
energy without entropy = -124.35695618 energy(sigma->0) = -124.39501109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6792967E+00 (-0.1627882E+01)
number of electron 110.9999949 magnetization
augmentation part 3.2311993 magnetization
Broyden mixing:
rms(total) = 0.27148E+01 rms(broyden)= 0.27102E+01
rms(prec ) = 0.33977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3209
1.3357 0.5025 0.3996 0.3996 0.3093 0.1844 0.1844 0.0575 0.0575 0.0498
0.0498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3509.70598401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.02754710
PAW double counting = 5283.91885530 -5213.41014239
entropy T*S EENTRO = 0.15453007
eigenvalues EBANDS = -1157.07399440
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.09333523 eV
energy without entropy = -125.24786530 energy(sigma->0) = -125.14484525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1056296E+01 (-0.5700934E+00)
number of electron 110.9999981 magnetization
augmentation part 3.7382105 magnetization
Broyden mixing:
rms(total) = 0.22830E+01 rms(broyden)= 0.22789E+01
rms(prec ) = 0.28432E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3400
1.4962 0.8231 0.3423 0.3423 0.3568 0.1902 0.1902 0.1183 0.0588 0.0588
0.0514 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3510.02817049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.16907533
PAW double counting = 5324.57179236 -5254.00408630
entropy T*S EENTRO = 0.14628073
eigenvalues EBANDS = -1155.88778445
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.03703971 eV
energy without entropy = -124.18332044 energy(sigma->0) = -124.08579996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1459100E+00 (-0.7919404E+00)
number of electron 110.9999990 magnetization
augmentation part 4.0593093 magnetization
Broyden mixing:
rms(total) = 0.21020E+01 rms(broyden)= 0.21000E+01
rms(prec ) = 0.26292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3638
1.8577 0.6561 0.6561 0.3233 0.3233 0.2293 0.1820 0.1820 0.0982 0.0591
0.0591 0.0514 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3507.21446402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.09738909
PAW double counting = 5374.86130471 -5304.15044188
entropy T*S EENTRO = 0.18840588
eigenvalues EBANDS = -1158.66917664
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.89112976 eV
energy without entropy = -124.07953564 energy(sigma->0) = -123.95393172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1134614E+01 (-0.3126436E+00)
number of electron 110.9999994 magnetization
augmentation part 4.2150314 magnetization
Broyden mixing:
rms(total) = 0.18970E+01 rms(broyden)= 0.18962E+01
rms(prec ) = 0.23452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3680
2.0570 0.8249 0.5233 0.3266 0.3266 0.2829 0.1827 0.1827 0.1121 0.1121
0.0591 0.0591 0.0513 0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3512.13840358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.30472558
PAW double counting = 5451.03040340 -5380.29681789
entropy T*S EENTRO = -0.12053605
eigenvalues EBANDS = -1152.53174043
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.75651588 eV
energy without entropy = -122.63597983 energy(sigma->0) = -122.71633720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1603789E+00 (-0.9019802E+00)
number of electron 110.9999983 magnetization
augmentation part 3.7676133 magnetization
Broyden mixing:
rms(total) = 0.21093E+01 rms(broyden)= 0.21080E+01
rms(prec ) = 0.26369E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3627
2.1348 0.8630 0.5232 0.3362 0.3362 0.3303 0.1752 0.1752 0.1440 0.1260
0.0744 0.0594 0.0594 0.0514 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3517.49956375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.67877742
PAW double counting = 5496.33302598 -5425.60777902
entropy T*S EENTRO = 0.21211536
eigenvalues EBANDS = -1148.02932387
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.91689478 eV
energy without entropy = -123.12901013 energy(sigma->0) = -122.98759990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1157247E+01 (-0.5645750E-01)
number of electron 110.9999987 magnetization
augmentation part 3.8391379 magnetization
Broyden mixing:
rms(total) = 0.15997E+01 rms(broyden)= 0.15989E+01
rms(prec ) = 0.19931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
2.1437 0.9935 0.4348 0.4348 0.3511 0.3511 0.1849 0.1849 0.1561 0.1561
0.0819 0.0819 0.0593 0.0593 0.0514 0.0514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3519.77388841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.80158752
PAW double counting = 5515.65874619 -5444.93070978
entropy T*S EENTRO = 0.07184265
eigenvalues EBANDS = -1144.58307870
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.75964744 eV
energy without entropy = -121.83149009 energy(sigma->0) = -121.78359499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2738253E+00 (-0.1154095E+00)
number of electron 110.9999979 magnetization
augmentation part 3.4730411 magnetization
Broyden mixing:
rms(total) = 0.11704E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.14798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3645
2.1206 1.0431 0.5237 0.5237 0.3490 0.3490 0.2805 0.1941 0.1525 0.1525
0.1273 0.0939 0.0514 0.0514 0.0593 0.0593 0.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.96773283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.79782697
PAW double counting = 5521.42032031 -5450.69312613
entropy T*S EENTRO = -0.28784196
eigenvalues EBANDS = -1142.75112159
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.48582213 eV
energy without entropy = -121.19798017 energy(sigma->0) = -121.38987481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1941324E+00 (-0.7682501E-01)
number of electron 110.9999989 magnetization
augmentation part 3.3557460 magnetization
Broyden mixing:
rms(total) = 0.55046E+00 rms(broyden)= 0.54897E+00
rms(prec ) = 0.71456E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3549
2.1327 1.0419 0.5167 0.5167 0.3528 0.3528 0.3281 0.1718 0.1718 0.1538
0.1538 0.1215 0.0873 0.0514 0.0514 0.0593 0.0593 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.74954580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.71919944
PAW double counting = 5523.76747914 -5453.03248846
entropy T*S EENTRO = -0.52373347
eigenvalues EBANDS = -1142.46845371
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29168975 eV
energy without entropy = -120.76795628 energy(sigma->0) = -121.11711193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1660008E-02 (-0.2729750E-01)
number of electron 110.9999985 magnetization
augmentation part 3.2743431 magnetization
Broyden mixing:
rms(total) = 0.46489E+00 rms(broyden)= 0.46461E+00
rms(prec ) = 0.59857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3658
2.1577 1.0485 0.6239 0.6239 0.4655 0.3440 0.3440 0.2804 0.1841 0.1564
0.1564 0.1311 0.0879 0.0514 0.0514 0.0688 0.0592 0.0592 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3521.12320353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.68684544
PAW double counting = 5526.35470867 -5455.61179488
entropy T*S EENTRO = -0.55796863
eigenvalues EBANDS = -1142.03778993
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29334976 eV
energy without entropy = -120.73538112 energy(sigma->0) = -121.10736021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9433150E-01 (-0.1118864E+00)
number of electron 110.9999975 magnetization
augmentation part 3.2562750 magnetization
Broyden mixing:
rms(total) = 0.98756E+00 rms(broyden)= 0.98706E+00
rms(prec ) = 0.12674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3694
2.2046 1.0013 0.7347 0.7347 0.5595 0.3466 0.3466 0.2909 0.1785 0.1618
0.1618 0.1166 0.1166 0.0933 0.0514 0.0514 0.0644 0.0592 0.0592 0.0554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3521.36179055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.65026666
PAW double counting = 5530.39105608 -5459.62333035
entropy T*S EENTRO = -0.40298689
eigenvalues EBANDS = -1142.03674930
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.38768125 eV
energy without entropy = -120.98469436 energy(sigma->0) = -121.25335229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1568772E+00 (-0.1776918E+00)
number of electron 110.9999979 magnetization
augmentation part 2.6082270 magnetization
Broyden mixing:
rms(total) = 0.18132E+01 rms(broyden)= 0.18101E+01
rms(prec ) = 0.22069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3611
2.2003 1.0722 0.7538 0.7538 0.5604 0.3491 0.3491 0.3215 0.1649 0.1649
0.1485 0.1436 0.1436 0.0917 0.0514 0.0514 0.0652 0.0593 0.0593 0.0568
0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3523.30288608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.72846700
PAW double counting = 5537.57923460 -5466.81743327
entropy T*S EENTRO = -0.69243195
eigenvalues EBANDS = -1140.03536187
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.54455848 eV
energy without entropy = -120.85212652 energy(sigma->0) = -121.31374782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.4016121E+00 (-0.1440564E+00)
number of electron 110.9999985 magnetization
augmentation part 3.0551384 magnetization
Broyden mixing:
rms(total) = 0.62843E+00 rms(broyden)= 0.62553E+00
rms(prec ) = 0.78297E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3636
2.2100 1.1812 0.7729 0.7729 0.4675 0.4675 0.3477 0.3477 0.2428 0.1736
0.1563 0.1563 0.1380 0.0977 0.0977 0.0514 0.0514 0.0656 0.0593 0.0593
0.0559 0.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3521.58117309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.73283992
PAW double counting = 5533.83220574 -5463.05516942
entropy T*S EENTRO = -0.69698328
eigenvalues EBANDS = -1141.37051933
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.14294635 eV
energy without entropy = -120.44596308 energy(sigma->0) = -120.91061859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1509483E+00 (-0.3703935E-01)
number of electron 110.9999987 magnetization
augmentation part 3.5105357 magnetization
Broyden mixing:
rms(total) = 0.77818E+00 rms(broyden)= 0.77637E+00
rms(prec ) = 0.95569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3672
2.1886 1.3503 0.6978 0.6978 0.6158 0.6158 0.3461 0.3461 0.2883 0.1566
0.1566 0.1568 0.1568 0.1127 0.0943 0.0943 0.0514 0.0514 0.0659 0.0593
0.0593 0.0558 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3519.80573333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.55481903
PAW double counting = 5531.63283547 -5460.82304085
entropy T*S EENTRO = -0.43845563
eigenvalues EBANDS = -1143.41017242
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29389463 eV
energy without entropy = -120.85543900 energy(sigma->0) = -121.14774276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2642207E-01 (-0.2115529E-01)
number of electron 110.9999988 magnetization
augmentation part 3.1458543 magnetization
Broyden mixing:
rms(total) = 0.83595E+00 rms(broyden)= 0.83499E+00
rms(prec ) = 0.10279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3873
2.1020 1.8258 0.8347 0.6918 0.6918 0.6254 0.3489 0.3489 0.3333 0.1718
0.1718 0.1543 0.1543 0.1369 0.1369 0.0987 0.0987 0.0514 0.0514 0.0655
0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.41975011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.52422950
PAW double counting = 5534.01379894 -5463.20701464
entropy T*S EENTRO = -0.59699643
eigenvalues EBANDS = -1142.63043707
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.32031671 eV
energy without entropy = -120.72332028 energy(sigma->0) = -121.12131790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2294875E-01 (-0.2527094E-01)
number of electron 110.9999986 magnetization
augmentation part 3.2447500 magnetization
Broyden mixing:
rms(total) = 0.62493E+00 rms(broyden)= 0.62475E+00
rms(prec ) = 0.77033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3861
2.0110 2.0110 0.7615 0.7615 0.6924 0.6924 0.3491 0.3491 0.3507 0.1973
0.1973 0.1772 0.1553 0.1553 0.1282 0.1113 0.0911 0.0911 0.0514 0.0514
0.0656 0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.30761110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.48611146
PAW double counting = 5534.77525694 -5463.95588582
entropy T*S EENTRO = -0.58680446
eigenvalues EBANDS = -1142.70428807
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29736796 eV
energy without entropy = -120.71056350 energy(sigma->0) = -121.10176647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2900811E-01 (-0.9502523E-02)
number of electron 110.9999985 magnetization
augmentation part 3.3763326 magnetization
Broyden mixing:
rms(total) = 0.49627E+00 rms(broyden)= 0.49571E+00
rms(prec ) = 0.62262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4008
2.2011 2.2011 0.9145 0.7681 0.7681 0.4531 0.4531 0.3497 0.3497 0.2308
0.2308 0.1896 0.1896 0.1568 0.1568 0.1247 0.1247 0.0948 0.0948 0.0514
0.0514 0.0656 0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3519.76551277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.45379631
PAW double counting = 5532.28878613 -5461.45847838
entropy T*S EENTRO = -0.52898029
eigenvalues EBANDS = -1143.25382395
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.26835985 eV
energy without entropy = -120.73937957 energy(sigma->0) = -121.09203309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.4451498E-02 (-0.4396199E-02)
number of electron 110.9999986 magnetization
augmentation part 3.2246762 magnetization
Broyden mixing:
rms(total) = 0.20536E+00 rms(broyden)= 0.20477E+00
rms(prec ) = 0.26099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4150
2.2863 2.2863 0.8973 0.7957 0.7957 0.4595 0.4595 0.4297 0.4297 0.3492
0.3492 0.1992 0.1992 0.1564 0.1564 0.1330 0.1323 0.1323 0.0944 0.0944
0.0514 0.0514 0.0656 0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.23106672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.44273885
PAW double counting = 5534.68739743 -5463.85605639
entropy T*S EENTRO = -0.66350695
eigenvalues EBANDS = -1142.63926768
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.26390836 eV
energy without entropy = -120.60040140 energy(sigma->0) = -121.04273937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4181504E-01 (-0.1074998E-01)
number of electron 110.9999982 magnetization
augmentation part 3.1343885 magnetization
Broyden mixing:
rms(total) = 0.40065E+00 rms(broyden)= 0.40030E+00
rms(prec ) = 0.52126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4183
2.3064 2.1646 1.0730 0.8448 0.8448 0.5786 0.5786 0.3500 0.3500 0.3203
0.3203 0.3173 0.1953 0.1953 0.1565 0.1565 0.1375 0.1375 0.1250 0.0945
0.0945 0.0514 0.0514 0.0656 0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.57396739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.43713132
PAW double counting = 5535.21424073 -5464.38040895
entropy T*S EENTRO = -0.62434763
eigenvalues EBANDS = -1142.37422458
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.30572339 eV
energy without entropy = -120.68137576 energy(sigma->0) = -121.09760751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.4831451E-02 (-0.7728068E-02)
number of electron 110.9999983 magnetization
augmentation part 2.9696681 magnetization
Broyden mixing:
rms(total) = 0.42843E+00 rms(broyden)= 0.42798E+00
rms(prec ) = 0.52295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4194
2.3115 2.3115 0.9919 0.9125 0.9125 0.5328 0.5328 0.4011 0.4011 0.3486
0.3486 0.3054 0.1966 0.1966 0.1977 0.1563 0.1563 0.1343 0.1343 0.1218
0.0945 0.0945 0.0514 0.0514 0.0656 0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3521.20454458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.46049913
PAW double counting = 5537.88458093 -5467.05373312
entropy T*S EENTRO = -0.74536975
eigenvalues EBANDS = -1141.63817764
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.30089194 eV
energy without entropy = -120.55552219 energy(sigma->0) = -121.05243535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.6442795E-02 (-0.3647163E-02)
number of electron 110.9999986 magnetization
augmentation part 3.1845312 magnetization
Broyden mixing:
rms(total) = 0.17993E+00 rms(broyden)= 0.17934E+00
rms(prec ) = 0.22865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4509
2.4004 2.4004 1.1564 1.1564 0.9195 0.6339 0.6339 0.5359 0.5359 0.3490
0.3490 0.2994 0.2444 0.2444 0.2001 0.2001 0.1564 0.1564 0.1363 0.1363
0.1234 0.0945 0.0945 0.0514 0.0514 0.0656 0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.43074906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.41978457
PAW double counting = 5535.51809248 -5464.67848830
entropy T*S EENTRO = -0.66265356
eigenvalues EBANDS = -1142.45628836
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.29444914 eV
energy without entropy = -120.63179558 energy(sigma->0) = -121.07356462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1394017E-01 (-0.3032348E-02)
number of electron 110.9999984 magnetization
augmentation part 3.2125741 magnetization
Broyden mixing:
rms(total) = 0.17470E+00 rms(broyden)= 0.17441E+00
rms(prec ) = 0.21221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4539
2.2867 2.2867 1.7323 1.1010 0.6673 0.6673 0.6942 0.5581 0.5581 0.3490
0.3490 0.3714 0.2991 0.2415 0.2415 0.2007 0.2007 0.1564 0.1564 0.1362
0.1362 0.1232 0.0945 0.0945 0.0514 0.0514 0.0656 0.0593 0.0593 0.0559
0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.39467822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.40122485
PAW double counting = 5534.99912538 -5464.15688441
entropy T*S EENTRO = -0.63907504
eigenvalues EBANDS = -1142.51395498
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.30838931 eV
energy without entropy = -120.66931427 energy(sigma->0) = -121.09536430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3471913E-02 (-0.8393462E-03)
number of electron 110.9999985 magnetization
augmentation part 3.1953447 magnetization
Broyden mixing:
rms(total) = 0.94869E-01 rms(broyden)= 0.94609E-01
rms(prec ) = 0.11581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4741
3.0496 2.4235 1.5781 0.8354 0.8354 0.7286 0.7286 0.5182 0.5182 0.4267
0.3488 0.3488 0.3695 0.3060 0.2430 0.2430 0.2007 0.2007 0.1564 0.1564
0.1363 0.1363 0.1232 0.0945 0.0945 0.0514 0.0514 0.0656 0.0593 0.0593
0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.46639768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.40550507
PAW double counting = 5535.23250439 -5464.38974907
entropy T*S EENTRO = -0.64044943
eigenvalues EBANDS = -1142.44218377
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.30491740 eV
energy without entropy = -120.66446796 energy(sigma->0) = -121.09143425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1035360E-01 (-0.3190624E-03)
number of electron 110.9999985 magnetization
augmentation part 3.1854003 magnetization
Broyden mixing:
rms(total) = 0.68969E-01 rms(broyden)= 0.68848E-01
rms(prec ) = 0.91005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4777
3.0769 2.4497 1.4636 0.9656 0.9656 0.7327 0.6060 0.6060 0.5410 0.5410
0.3489 0.3489 0.3513 0.3513 0.2466 0.2466 0.2536 0.2007 0.2007 0.1564
0.1564 0.1363 0.1363 0.1232 0.0945 0.0945 0.0514 0.0514 0.0656 0.0593
0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.57458329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.39254167
PAW double counting = 5535.46642059 -5464.62163305
entropy T*S EENTRO = -0.64525033
eigenvalues EBANDS = -1142.32861970
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.31527100 eV
energy without entropy = -120.67002067 energy(sigma->0) = -121.10018755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5174395E-02 (-0.2205965E-03)
number of electron 110.9999984 magnetization
augmentation part 3.2106223 magnetization
Broyden mixing:
rms(total) = 0.14530E+00 rms(broyden)= 0.14521E+00
rms(prec ) = 0.18288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4953
3.1506 2.4614 1.3718 1.1985 1.1985 0.6615 0.6615 0.6124 0.6124 0.5614
0.4489 0.4489 0.3489 0.3489 0.3430 0.2451 0.2451 0.2538 0.2009 0.2009
0.1564 0.1564 0.1363 0.1363 0.1232 0.0945 0.0945 0.0514 0.0514 0.0656
0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.46811799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.38150163
PAW double counting = 5534.71025337 -5463.86318198
entropy T*S EENTRO = -0.62750146
eigenvalues EBANDS = -1142.44925205
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.32044539 eV
energy without entropy = -120.69294394 energy(sigma->0) = -121.11127824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4794438E-02 (-0.1049515E-02)
number of electron 110.9999985 magnetization
augmentation part 3.1938767 magnetization
Broyden mixing:
rms(total) = 0.15945E+00 rms(broyden)= 0.15925E+00
rms(prec ) = 0.19547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5080
3.1644 2.5167 1.4037 1.3934 1.3934 0.7020 0.7020 0.6557 0.6557 0.5204
0.5204 0.3489 0.3489 0.3797 0.3797 0.2958 0.2439 0.2439 0.2421 0.2010
0.2010 0.1564 0.1564 0.1363 0.1363 0.1232 0.0945 0.0945 0.0514 0.0514
0.0656 0.0593 0.0593 0.0559 0.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.57847877
Ewald energy TEWEN = -543.48288892
-Hartree energ DENC = -3520.43388655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.37504378
PAW double counting = 5534.34624009 -5463.50086017
entropy T*S EENTRO = -0.63230474
eigenvalues EBANDS = -1142.47532534
atomic energy EATOM = 4735.90026324
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.32523983 eV
energy without entropy = -120.69293509 energy(sigma->0) = -121.11447158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------