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 2024.08.30 12:31:11
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 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 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 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
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 = 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 = 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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.935 0.218 0.683- 31 2.18
2 0.893 0.097 0.869- 20 0.74 35 1.94
3 0.713 0.085 0.145- 28 2.25 7 2.53
4 0.363 0.866 0.544-
5 0.361 0.543 0.002- 15 2.42
6 0.942 0.571 0.208- 25 1.29
7 0.788 0.202 0.228- 3 2.53 26 2.64
8 0.107 0.322 0.181- 24 2.34
9 0.914 0.652 0.899- 18 2.23 15 2.26
10 0.181 0.833 0.844- 17 1.50 14 2.40
11 0.842 0.440 0.446- 16 1.45 33 1.49 24 2.40 25 2.62
12 0.542 0.435 0.317- 30 1.10
13 0.356 0.637 0.302- 34 1.28 29 2.40
14 0.989 0.817 0.671- 10 2.40
15 0.065 0.554 0.929- 9 2.26 5 2.42
16 0.003 0.429 0.378- 24 1.13 11 1.45
17 0.339 0.802 0.784- 10 1.50
18 0.639 0.672 0.957- 9 2.23
19 0.239 0.728 0.109- 27 1.83
20 0.856 0.127 0.900- 2 0.74
21 1.000 0.626 0.447- 29 1.33
22 0.242 0.057 0.509- 32 2.49
23 0.877 0.884 0.291- 32 2.66
24 0.044 0.425 0.279- 16 1.13 8 2.34 11 2.40
25 0.841 0.537 0.280- 6 1.29 11 2.62
26 0.775 0.115 0.413- 31 2.38 7 2.64
27 0.016 0.714 0.164- 19 1.83
28 0.524 0.999 0.168- 3 2.25
29 0.131 0.670 0.443- 21 1.33 13 2.40
30 0.438 0.410 0.263- 12 1.10
31 0.952 0.120 0.593- 1 2.18 26 2.38
32 0.128 0.966 0.372- 22 2.49 23 2.66
33 0.938 0.439 0.565- 11 1.49
34 0.287 0.588 0.242- 13 1.28
35 0.770 0.032 0.766- 2 1.94
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.934748420 0.218357450 0.683446960
0.893021460 0.096938760 0.869453050
0.712781630 0.085497290 0.144671640
0.362843200 0.866240540 0.544378790
0.361392820 0.543329080 0.002313070
0.942420080 0.571246430 0.208379620
0.787617050 0.201949130 0.227716630
0.106841570 0.322313370 0.181358160
0.914100960 0.651991640 0.899192650
0.180961250 0.832682610 0.843565640
0.842061240 0.440130190 0.445796080
0.542439000 0.435001900 0.316596430
0.356155020 0.636928440 0.302315160
0.988503640 0.816849680 0.670973280
0.064759240 0.554477690 0.928812830
0.002658420 0.428757230 0.378437780
0.339095860 0.801733540 0.784043030
0.639407900 0.671798730 0.956864360
0.238514000 0.728425110 0.109383140
0.855657430 0.127425400 0.899527760
0.999629490 0.626466320 0.447080470
0.241799030 0.056885910 0.509021490
0.877273050 0.883764340 0.290503250
0.043579050 0.425452890 0.278846500
0.841348960 0.536852450 0.279694200
0.774796790 0.115318990 0.413316880
0.015885650 0.714291080 0.163877950
0.524323460 0.998844660 0.167965440
0.131330930 0.670318610 0.443494000
0.438462520 0.410356430 0.263344320
0.951533130 0.119656200 0.593362540
0.127616100 0.965725380 0.371897950
0.938483270 0.439462810 0.564754460
0.287197110 0.588084550 0.241590460
0.769673380 0.032214410 0.766006090
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 87
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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
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= -0.134E-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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.29E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 19
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.93474842 0.21835745 0.68344696
0.89302146 0.09693876 0.86945305
0.71278163 0.08549729 0.14467164
0.36284320 0.86624054 0.54437879
0.36139282 0.54332908 0.00231307
0.94242008 0.57124643 0.20837962
0.78761705 0.20194913 0.22771663
0.10684157 0.32231337 0.18135816
0.91410096 0.65199164 0.89919265
0.18096125 0.83268261 0.84356564
0.84206124 0.44013019 0.44579608
0.54243900 0.43500190 0.31659643
0.35615502 0.63692844 0.30231516
0.98850364 0.81684968 0.67097328
0.06475924 0.55447769 0.92881283
0.00265842 0.42875723 0.37843778
0.33909586 0.80173354 0.78404303
0.63940790 0.67179873 0.95686436
0.23851400 0.72842511 0.10938314
0.85565743 0.12742540 0.89952776
0.99962949 0.62646632 0.44708047
0.24179903 0.05688591 0.50902149
0.87727305 0.88376434 0.29050325
0.04357905 0.42545289 0.27884650
0.84134896 0.53685245 0.27969420
0.77479679 0.11531899 0.41331688
0.01588565 0.71429108 0.16387795
0.52432346 0.99884466 0.16796544
0.13133093 0.67031861 0.44349400
0.43846252 0.41035643 0.26334432
0.95153313 0.11965620 0.59336254
0.12761610 0.96572538 0.37189795
0.93848327 0.43946281 0.56475446
0.28719711 0.58808455 0.24159046
0.76967338 0.03221441 0.76600609
position of ions in cartesian coordinates (Angst):
7.16307062 4.29358438 7.40669240
6.84331275 1.90611653 9.42248876
5.46211691 1.68114176 1.56784418
2.78050373 17.03297436 5.89957449
2.76938932 10.68353403 0.02506734
7.22185932 11.23247568 2.25826412
6.03558822 3.97094594 2.46782433
0.81873764 6.33768003 1.96542553
7.00484707 12.82017682 9.74478454
1.38672415 16.37312143 9.14194017
6.45279949 8.65432394 4.83120803
4.15676430 8.55348586 3.43103783
2.72925153 12.52398761 3.27626799
7.57500224 16.06179694 7.27151189
0.49625653 10.90275027 10.06578613
0.02037174 8.43069629 4.10122862
2.59852548 15.76456677 8.49687817
4.89984668 13.20964561 10.36978785
1.82775663 14.32309578 1.18541353
6.55698845 2.50557838 9.74841621
7.66026074 12.31826990 4.84512729
1.85293015 1.11855334 5.51639823
6.72263111 17.37754659 3.14825925
0.33395062 8.36572272 3.02193202
6.44734122 10.55618341 3.03111877
5.93734528 2.26752883 4.47922249
0.12173332 14.04517694 1.77598795
4.01794311 19.64038243 1.82028514
1.00640205 13.18054186 4.80625979
3.35998214 8.06887952 2.85393087
7.29169353 2.35281183 6.43042412
0.97793494 18.98915472 4.03035478
7.19169115 8.64120118 6.12039092
2.20082017 11.56356532 2.61817863
5.89808408 0.63343517 8.30140716
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 153600. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 19938. kBytes
grid : 44685. kBytes
one-center: 107. kBytes
wavefun : 55702. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1365
Maximum index for augmentation-charges 1479 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8463715E+03 (-0.3873366E+04)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2070.90493119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.96289225
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.00978763
eigenvalues EBANDS = -183.93284852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 846.37152860 eV
energy without entropy = 846.38131623 energy(sigma->0) = 846.37479114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.6339765E+03 (-0.6132791E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2070.90493119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.96289225
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.00271442
eigenvalues EBANDS = -817.92183627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.39504290 eV
energy without entropy = 212.39232848 energy(sigma->0) = 212.39413809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1113
total energy-change (2. order) :-0.1053837E+03 (-0.1022844E+03)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2070.90493119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.96289225
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01194772
eigenvalues EBANDS = -923.29090126
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.01131577 eV
energy without entropy = 107.02326348 energy(sigma->0) = 107.01529834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1005
total energy-change (2. order) :-0.6750063E+01 (-0.6637236E+01)
number of electron 136.0000000 magnetization
augmentation part 136.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2070.90493119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.96289225
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.01965507
eigenvalues EBANDS = -930.03325720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.26125248 eV
energy without entropy = 100.28090755 energy(sigma->0) = 100.26780417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3724858E+00 (-0.3658936E+00)
number of electron 136.0000025 magnetization
augmentation part -9.1771861 magnetization
Broyden mixing:
rms(total) = 0.34999E+02 rms(broyden)= 0.34999E+02
rms(prec ) = 0.35071E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2070.90493119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.96289225
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.02333083
eigenvalues EBANDS = -930.40206725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.88876667 eV
energy without entropy = 99.91209750 energy(sigma->0) = 99.89654361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) : 0.3300194E+02 (-0.2049029E+02)
number of electron 136.0000020 magnetization
augmentation part -9.0577157 magnetization
Broyden mixing:
rms(total) = 0.11689E+02 rms(broyden)= 0.11689E+02
rms(prec ) = 0.11917E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
1.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2246.97198343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.20761715
PAW double counting = 108960.51419711 -108405.85546898
entropy T*S EENTRO = -0.02012621
eigenvalues EBANDS = -723.58169408
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 132.89070327 eV
energy without entropy = 132.91082948 energy(sigma->0) = 132.89741201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.5618114E+02 (-0.2526422E+02)
number of electron 136.0000019 magnetization
augmentation part -8.0730332 magnetization
Broyden mixing:
rms(total) = 0.11409E+02 rms(broyden)= 0.11408E+02
rms(prec ) = 0.11933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
1.9495 0.5331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2146.89468716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.87610418
PAW double counting = 213986.82639006 -213433.69328168
entropy T*S EENTRO = -0.00212782
eigenvalues EBANDS = -876.66402136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 76.70956388 eV
energy without entropy = 76.71169170 energy(sigma->0) = 76.71027315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) : 0.3835111E+02 (-0.1318526E+02)
number of electron 136.0000018 magnetization
augmentation part -7.8146342 magnetization
Broyden mixing:
rms(total) = 0.28131E+01 rms(broyden)= 0.28127E+01
rms(prec ) = 0.32921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
1.8443 0.5451 0.5451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2190.78189539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.44271303
PAW double counting = 313422.48642220 -312871.02231521
entropy T*S EENTRO = 0.01679377
eigenvalues EBANDS = -796.20901785
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.06067051 eV
energy without entropy = 115.04387674 energy(sigma->0) = 115.05507259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.1673973E+02 (-0.5517174E+01)
number of electron 136.0000017 magnetization
augmentation part -8.0556982 magnetization
Broyden mixing:
rms(total) = 0.25471E+01 rms(broyden)= 0.25470E+01
rms(prec ) = 0.28657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8506
1.4470 0.7921 0.7921 0.3714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2222.34412789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.78082819
PAW double counting = 310704.63502413 -310153.54080289
entropy T*S EENTRO = -0.03989000
eigenvalues EBANDS = -749.14236910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.80040208 eV
energy without entropy = 131.84029208 energy(sigma->0) = 131.81369875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.8651176E+01 (-0.2762711E+01)
number of electron 136.0000015 magnetization
augmentation part -8.1823050 magnetization
Broyden mixing:
rms(total) = 0.11616E+01 rms(broyden)= 0.11613E+01
rms(prec ) = 0.14631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7697
1.4599 0.8216 0.8216 0.4439 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2246.70381661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.03481393
PAW double counting = 272968.03538773 -272416.82118478
entropy T*S EENTRO = 0.01801629
eigenvalues EBANDS = -717.05540665
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 140.45157806 eV
energy without entropy = 140.43356177 energy(sigma->0) = 140.44557263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 906
total energy-change (2. order) : 0.1549340E+01 (-0.1215463E+01)
number of electron 136.0000015 magnetization
augmentation part -8.3528092 magnetization
Broyden mixing:
rms(total) = 0.15021E+01 rms(broyden)= 0.15016E+01
rms(prec ) = 0.15459E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6556
1.4692 0.7837 0.7837 0.4482 0.2245 0.2245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2253.61866259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.61065120
PAW double counting = 267276.03848561 -266724.86211391
entropy T*S EENTRO = 0.01852035
eigenvalues EBANDS = -708.97805594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.00091834 eV
energy without entropy = 141.98239799 energy(sigma->0) = 141.99474489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.7817946E-01 (-0.1876234E+00)
number of electron 136.0000015 magnetization
augmentation part -8.3936211 magnetization
Broyden mixing:
rms(total) = 0.12250E+01 rms(broyden)= 0.12249E+01
rms(prec ) = 0.12850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7122
1.6103 0.6324 0.6324 0.7209 0.7209 0.3904 0.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2254.36125422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.59644297
PAW double counting = 266709.04148676 -266157.86589078
entropy T*S EENTRO = 0.02065253
eigenvalues EBANDS = -708.32920846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.92273888 eV
energy without entropy = 141.90208635 energy(sigma->0) = 141.91585471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.6410281E+00 (-0.1608455E+00)
number of electron 136.0000015 magnetization
augmentation part -8.3371906 magnetization
Broyden mixing:
rms(total) = 0.84516E+00 rms(broyden)= 0.84508E+00
rms(prec ) = 0.97048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8539
1.9351 0.9973 0.9973 0.8604 0.8604 0.5087 0.4392 0.2325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2250.75207968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.70813786
PAW double counting = 275055.50119659 -274504.36115645
entropy T*S EENTRO = 0.00465604
eigenvalues EBANDS = -712.41616387
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 141.28171078 eV
energy without entropy = 141.27705475 energy(sigma->0) = 141.28015877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) : 0.1223740E+01 (-0.2007591E+00)
number of electron 136.0000014 magnetization
augmentation part -8.4294522 magnetization
Broyden mixing:
rms(total) = 0.23950E+01 rms(broyden)= 0.23948E+01
rms(prec ) = 0.24139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
1.9398 1.1596 1.1596 0.9795 0.9795 0.4739 0.4224 0.4224 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2264.72105783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.92633573
PAW double counting = 283636.99587287 -283086.01629292
entropy T*S EENTRO = -0.00137371
eigenvalues EBANDS = -697.83875822
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.50545048 eV
energy without entropy = 142.50682419 energy(sigma->0) = 142.50590838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1419180E+00 (-0.1858023E+00)
number of electron 136.0000014 magnetization
augmentation part -8.4234248 magnetization
Broyden mixing:
rms(total) = 0.20656E+01 rms(broyden)= 0.20656E+01
rms(prec ) = 0.20879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8813
1.8924 1.8924 0.9632 0.9632 0.9287 0.5939 0.4737 0.4737 0.4009 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2270.68163262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.67628734
PAW double counting = 282533.96400448 -281982.98404978
entropy T*S EENTRO = 0.00706741
eigenvalues EBANDS = -691.99512965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.64736852 eV
energy without entropy = 142.64030111 energy(sigma->0) = 142.64501271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1194
total energy-change (2. order) : 0.1294860E+00 (-0.1445076E+00)
number of electron 136.0000014 magnetization
augmentation part -8.4766785 magnetization
Broyden mixing:
rms(total) = 0.15831E+01 rms(broyden)= 0.15831E+01
rms(prec ) = 0.15925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8553
1.9794 1.7624 0.9734 0.9734 0.9458 0.6240 0.6240 0.4781 0.4781 0.2310
0.3383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2273.98817190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.51941641
PAW double counting = 274228.79867420 -273677.75401146
entropy T*S EENTRO = -0.01175718
eigenvalues EBANDS = -688.76185879
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.77685448 eV
energy without entropy = 142.78861166 energy(sigma->0) = 142.78077354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.1380153E-01 (-0.1524708E-01)
number of electron 136.0000014 magnetization
augmentation part -8.4747717 magnetization
Broyden mixing:
rms(total) = 0.11560E+01 rms(broyden)= 0.11560E+01
rms(prec ) = 0.11640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8855
2.2649 1.4172 1.4172 0.8975 0.8975 0.8501 0.8501 0.4551 0.4551 0.5122
0.3787 0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2273.40157120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.52509167
PAW double counting = 270879.37957660 -270328.32340287
entropy T*S EENTRO = -0.00552575
eigenvalues EBANDS = -689.34672513
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.79065600 eV
energy without entropy = 142.79618175 energy(sigma->0) = 142.79249792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2535352E-01 (-0.1454717E-01)
number of electron 136.0000014 magnetization
augmentation part -8.4432144 magnetization
Broyden mixing:
rms(total) = 0.69614E+00 rms(broyden)= 0.69610E+00
rms(prec ) = 0.71658E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
2.3737 1.4681 1.4681 0.9622 0.9622 0.8235 0.8235 0.5063 0.5063 0.4673
0.4673 0.2311 0.3685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -951.07439167
-Hartree energ DENC = -2272.43170863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.53626344
PAW double counting = 267243.96380613 -266692.92801206
entropy T*S EENTRO = 0.00590180
eigenvalues EBANDS = -690.32181735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.76530248 eV
energy without entropy = 142.75940068 energy(sigma->0) = 142.76333521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------