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 0.697 0.178 0.738- 3 1.70 17 2.47
2 0.495 0.245 0.410- 4 1.39 31 1.45 17 1.80 5 2.09
3 0.817 0.182 0.606- 1 1.70 17 1.71 16 2.03
4 0.434 0.296 0.486- 2 1.39 5 1.83 17 2.29 31 2.52
5 0.231 0.272 0.410- 4 1.83 2 2.09 31 2.63
6 0.277 0.496 0.468- 23 2.05 10 2.26
7 0.283 0.682 0.338- 34 1.70
8 0.264 0.151 0.742- 28 0.47
9 0.932 0.761 0.672- 13 2.18
10 0.378 0.462 0.282- 27 2.11 6 2.26
11 0.166 0.443 0.930-
12 0.296 0.820 0.890- 21 2.33 20 2.57 13 2.61
13 0.084 0.722 0.826- 9 2.18 15 2.57 12 2.61
14 0.297 0.282 0.139- 29 2.35
15 0.814 0.769 0.939- 13 2.57
16 0.003 0.247 0.667- 3 2.03
17 0.651 0.219 0.524- 3 1.71 2 1.80 31 2.01 4 2.29 1 2.47
18 0.001 0.579 0.976-
19 0.420 0.045 0.598-
20 0.177 0.858 0.679- 21 1.55 12 2.57
21 0.312 0.906 0.741- 20 1.55 12 2.33
22 0.664 0.451 0.707-
23 0.309 0.466 0.648- 6 2.05
24 0.828 0.926 0.956-
25 0.185 0.120 0.240-
26 0.758 0.392 0.474-
27 0.531 0.521 0.160- 10 2.11 32 2.48
28 0.294 0.134 0.764- 8 0.47
29 0.381 0.255 0.937- 14 2.35
30 0.741 0.585 0.467-
31 0.461 0.173 0.427- 2 1.45 17 2.01 4 2.52 5 2.63
32 0.648 0.638 0.164- 27 2.48
33 0.244 0.571 0.562-
34 0.478 0.719 0.373- 7 1.70
35 0.445 0.955 0.948-
-----------------------------------------------------------------------------
| |
| 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)
0.696782490 0.178435030 0.737613710
0.494610030 0.245006840 0.409736520
0.816762200 0.181782890 0.605612020
0.434279130 0.296488220 0.486408720
0.230777900 0.271558480 0.409638950
0.276664890 0.496345110 0.467883850
0.282996050 0.682300910 0.337914270
0.263637810 0.150777460 0.741853210
0.931885870 0.761390800 0.671730650
0.378038970 0.462416820 0.281978430
0.166142670 0.442949470 0.930245070
0.296250390 0.820382960 0.889983040
0.084316500 0.722394300 0.826461330
0.296789450 0.282162380 0.139346900
0.814225230 0.768538840 0.939434330
0.003340030 0.246634950 0.667064240
0.651232130 0.218973630 0.524425820
0.001382670 0.578869620 0.975629420
0.419560290 0.045378720 0.598405410
0.176909840 0.858180200 0.678987370
0.312430920 0.905558130 0.741295050
0.663938010 0.451167210 0.707061160
0.308864270 0.466328540 0.647982620
0.828471570 0.925878240 0.955837690
0.185227050 0.119576310 0.239873720
0.758470940 0.391965480 0.474380730
0.531199640 0.520812110 0.159927650
0.293632420 0.133611830 0.763665920
0.381493170 0.254531590 0.936569510
0.740710900 0.584848040 0.467196020
0.461389990 0.173147530 0.427097400
0.647715660 0.638383530 0.164249950
0.244025290 0.570641250 0.561511720
0.477721450 0.718864490 0.372879910
0.444661800 0.955449510 0.948455810
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)
0.69678249 0.17843503 0.73761371
0.49461003 0.24500684 0.40973652
0.81676220 0.18178289 0.60561202
0.43427913 0.29648822 0.48640872
0.23077790 0.27155848 0.40963895
0.27666489 0.49634511 0.46788385
0.28299605 0.68230091 0.33791427
0.26363781 0.15077746 0.74185321
0.93188587 0.76139080 0.67173065
0.37803897 0.46241682 0.28197843
0.16614267 0.44294947 0.93024507
0.29625039 0.82038296 0.88998304
0.08431650 0.72239430 0.82646133
0.29678945 0.28216238 0.13934690
0.81422523 0.76853884 0.93943433
0.00334003 0.24663495 0.66706424
0.65123213 0.21897363 0.52442582
0.00138267 0.57886962 0.97562942
0.41956029 0.04537872 0.59840541
0.17690984 0.85818020 0.67898737
0.31243092 0.90555813 0.74129505
0.66393801 0.45116721 0.70706116
0.30886427 0.46632854 0.64798262
0.82847157 0.92587824 0.95583769
0.18522705 0.11957631 0.23987372
0.75847094 0.39196548 0.47438073
0.53119964 0.52081211 0.15992765
0.29363242 0.13361183 0.76366592
0.38149317 0.25453159 0.93656951
0.74071090 0.58484804 0.46719602
0.46138999 0.17314753 0.42709740
0.64771566 0.63838353 0.16424995
0.24402529 0.57064125 0.56151172
0.47772145 0.71886449 0.37287991
0.44466180 0.95544951 0.94845581
position of ions in cartesian coordinates (Angst):
5.33951390 3.50858584 7.99371155
3.79024612 4.81759400 4.44042120
6.25893041 3.57441514 6.56317492
3.32792440 5.82987752 5.27133776
1.76847413 5.33968155 4.43936381
2.12011072 9.75968353 5.07057893
2.16862703 13.41615102 3.66206480
2.02028290 2.96475227 8.03965612
7.14113461 14.97130344 7.27971970
2.89695043 9.09254817 3.05587356
1.27316789 8.70975972 10.08130769
2.27019636 16.13127218 9.64497760
0.64612577 14.20451136 8.95657631
2.27432723 5.54818709 1.51013859
6.23948936 15.11185606 10.18089409
0.02559498 4.84960769 7.22914861
4.99045694 4.30570038 5.68333896
0.01059554 11.38237123 10.57314969
3.21513246 0.89228631 6.48507501
1.35567779 16.87448309 7.35836267
2.39418938 17.80608007 8.03360719
5.08782336 8.87134597 7.66260563
2.36685779 9.16946471 7.02235613
6.34866049 18.20563642 10.35866156
1.41941341 2.35124094 2.59957387
5.81223866 7.70725643 5.14098731
4.07063596 10.24078060 1.73317752
2.25013460 2.62722277 8.27604613
2.92342031 5.00488011 10.14984729
5.67614170 11.49992550 5.06312474
3.53567763 3.40461720 4.62856557
4.96350987 12.55259919 1.78001941
1.86999020 11.22057596 6.08524850
3.66082724 14.13510435 4.04099653
3.40748784 18.78709926 10.27866221
--------------------------------------------------------------------------------------------------------
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 153598. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3166. 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 1354
Maximum index for augmentation-charges 1484 (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) : 0.8854727E+03 (-0.3858704E+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 = -784.88479626
-Hartree energ DENC = -2201.79244267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52536096
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.01977542
eigenvalues EBANDS = -176.60084532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 885.47271007 eV
energy without entropy = 885.45293465 energy(sigma->0) = 885.46611826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.6018425E+03 (-0.5820554E+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 = -784.88479626
-Hartree energ DENC = -2201.79244267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52536096
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = 0.01044180
eigenvalues EBANDS = -778.43400984
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.63021193 eV
energy without entropy = 283.61977013 energy(sigma->0) = 283.62673133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1046939E+03 (-0.9894388E+02)
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 = -784.88479626
-Hartree energ DENC = -2201.79244267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52536096
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.02355948
eigenvalues EBANDS = -883.09386293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 178.93635756 eV
energy without entropy = 178.95991704 energy(sigma->0) = 178.94421072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1095
total energy-change (2. order) :-0.1296828E+02 (-0.1263969E+02)
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 = -784.88479626
-Hartree energ DENC = -2201.79244267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52536096
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.04825735
eigenvalues EBANDS = -896.03744596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.96807665 eV
energy without entropy = 166.01633401 energy(sigma->0) = 165.98416244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) :-0.5227422E+00 (-0.5126646E+00)
number of electron 135.9999989 magnetization
augmentation part -8.1463845 magnetization
Broyden mixing:
rms(total) = 0.85892E+02 rms(broyden)= 0.85892E+02
rms(prec ) = 0.85957E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2201.79244267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -292.52536096
PAW double counting = 3170.77911944 -2609.61052727
entropy T*S EENTRO = -0.04272264
eigenvalues EBANDS = -896.56572284
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.44533449 eV
energy without entropy = 165.48805713 energy(sigma->0) = 165.45957537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1267645E+02 (-0.7562989E+02)
number of electron 135.9999999 magnetization
augmentation part -8.2963761 magnetization
Broyden mixing:
rms(total) = 0.11011E+02 rms(broyden)= 0.11010E+02
rms(prec ) = 0.12461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1233
1.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2438.71432270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.44741503
PAW double counting = 512929.07632639 -512372.13666706
entropy T*S EENTRO = -0.01144070
eigenvalues EBANDS = -676.20059158
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.76888074 eV
energy without entropy = 152.78032145 energy(sigma->0) = 152.77269431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.1719012E+03 (-0.3066560E+03)
number of electron 135.9999997 magnetization
augmentation part -6.6312370 magnetization
Broyden mixing:
rms(total) = 0.38915E+02 rms(broyden)= 0.38914E+02
rms(prec ) = 0.40146E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
1.2651 0.2073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2199.59479850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.32540789
PAW double counting = 631325.68061488 -630767.91372095
entropy T*S EENTRO = -0.00820368
eigenvalues EBANDS = -1083.17374862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.13227333 eV
energy without entropy = -19.12406965 energy(sigma->0) = -19.12953877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.1732075E+03 (-0.7145941E+02)
number of electron 135.9999990 magnetization
augmentation part -6.9653887 magnetization
Broyden mixing:
rms(total) = 0.38181E+02 rms(broyden)= 0.38181E+02
rms(prec ) = 0.38604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
1.5799 0.4148 0.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2238.84799818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.13413550
PAW double counting = 904961.65542423 -904404.00678814
entropy T*S EENTRO = 0.00268153
eigenvalues EBANDS = -870.79690731
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.07526806 eV
energy without entropy = 154.07258653 energy(sigma->0) = 154.07437421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.3469192E+02 (-0.2043198E+02)
number of electron 135.9999987 magnetization
augmentation part -7.2862298 magnetization
Broyden mixing:
rms(total) = 0.15712E+02 rms(broyden)= 0.15712E+02
rms(prec ) = 0.15975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
1.9017 0.4152 0.4335 0.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2285.28310847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -286.58631821
PAW double counting = 1277323.33361731 -1276766.73159134
entropy T*S EENTRO = -0.03062655
eigenvalues EBANDS = -791.13777385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 188.76719033 eV
energy without entropy = 188.79781688 energy(sigma->0) = 188.77739918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.1968468E+02 (-0.9823249E+01)
number of electron 135.9999988 magnetization
augmentation part -7.4498522 magnetization
Broyden mixing:
rms(total) = 0.52306E+01 rms(broyden)= 0.52301E+01
rms(prec ) = 0.53834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6493
1.9085 0.4245 0.4377 0.4377 0.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2324.18897426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.75353216
PAW double counting = 1401792.11345186 -1401236.07759832
entropy T*S EENTRO = 0.05872557
eigenvalues EBANDS = -733.90319514
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.45186899 eV
energy without entropy = 208.39314342 energy(sigma->0) = 208.43229380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) :-0.4348328E+00 (-0.1764351E+01)
number of electron 135.9999987 magnetization
augmentation part -7.5356267 magnetization
Broyden mixing:
rms(total) = 0.64542E+01 rms(broyden)= 0.64542E+01
rms(prec ) = 0.65651E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5749
1.4672 0.4414 0.4657 0.4657 0.3048 0.3048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2325.65547449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.73811771
PAW double counting = 1394473.78139905 -1393917.75852257
entropy T*S EENTRO = 0.05175458
eigenvalues EBANDS = -732.86699407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.01703623 eV
energy without entropy = 207.96528165 energy(sigma->0) = 207.99978470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 987
total energy-change (2. order) : 0.5057530E+01 (-0.7017863E+00)
number of electron 135.9999988 magnetization
augmentation part -7.5326254 magnetization
Broyden mixing:
rms(total) = 0.48282E+01 rms(broyden)= 0.48282E+01
rms(prec ) = 0.49604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
1.4748 0.4628 0.4678 0.4678 0.3183 0.3183 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2333.93004681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.64019606
PAW double counting = 1102522.03777683 -1101965.92837579
entropy T*S EENTRO = 0.01450855
eigenvalues EBANDS = -719.68209151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.07456665 eV
energy without entropy = 213.06005810 energy(sigma->0) = 213.06973047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 915
total energy-change (2. order) :-0.3050940E-01 (-0.1364190E+00)
number of electron 135.9999988 magnetization
augmentation part -7.5667096 magnetization
Broyden mixing:
rms(total) = 0.60555E+01 rms(broyden)= 0.60555E+01
rms(prec ) = 0.61577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
1.4655 0.4594 0.4699 0.4699 0.3164 0.3164 0.2749 0.0104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2334.12493549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.63548597
PAW double counting = 1095234.88861186 -1094678.77664389
entropy T*S EENTRO = 0.01618946
eigenvalues EBANDS = -719.52667016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.04405725 eV
energy without entropy = 213.02786779 energy(sigma->0) = 213.03866077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.6958687E+00 (-0.1484445E-01)
number of electron 135.9999988 magnetization
augmentation part -7.5759685 magnetization
Broyden mixing:
rms(total) = 0.67239E+01 rms(broyden)= 0.67239E+01
rms(prec ) = 0.68111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
1.5301 0.4472 0.4472 0.5134 0.4134 0.4134 0.3700 0.3700 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2335.63346921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.56167226
PAW double counting = 1069843.77400938 -1069287.67349686
entropy T*S EENTRO = 0.01864202
eigenvalues EBANDS = -717.38707853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.73992598 eV
energy without entropy = 213.72128396 energy(sigma->0) = 213.73371197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1023
total energy-change (2. order) : 0.1993240E+01 (-0.1967473E+00)
number of electron 135.9999988 magnetization
augmentation part -7.6204788 magnetization
Broyden mixing:
rms(total) = 0.74912E+01 rms(broyden)= 0.74912E+01
rms(prec ) = 0.75569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5996
1.6118 0.8573 0.8573 0.5528 0.3864 0.3864 0.4267 0.4267 0.3024 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2342.90586195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.21571086
PAW double counting = 1019686.71035567 -1019130.71852153
entropy T*S EENTRO = 0.03445368
eigenvalues EBANDS = -708.37454085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 215.73316559 eV
energy without entropy = 215.69871191 energy(sigma->0) = 215.72168103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 933
total energy-change (2. order) : 0.2593676E+01 (-0.2693208E+00)
number of electron 135.9999988 magnetization
augmentation part -7.7145008 magnetization
Broyden mixing:
rms(total) = 0.94583E+01 rms(broyden)= 0.94583E+01
rms(prec ) = 0.94902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6604
1.7490 1.1847 1.1847 0.1892 0.4025 0.4025 0.5464 0.4100 0.4100 0.3926
0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2348.71676401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.75752497
PAW double counting = 941250.54717232 -940694.74054495
entropy T*S EENTRO = 0.04282589
eigenvalues EBANDS = -700.25131394
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 218.32684177 eV
energy without entropy = 218.28401587 energy(sigma->0) = 218.31256647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1086
total energy-change (2. order) :-0.7184679E+00 (-0.1195455E+01)
number of electron 136.0000011 magnetization
augmentation part -8.5385515 magnetization
Broyden mixing:
rms(total) = 0.16243E+02 rms(broyden)= 0.16243E+02
rms(prec ) = 0.16295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
1.7462 1.1886 1.1886 0.1891 0.4028 0.4028 0.5109 0.5109 0.4001 0.4001
0.3423 0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2369.54571022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.49790498
PAW double counting = 766015.80878187 -765460.56223874
entropy T*S EENTRO = -0.04274206
eigenvalues EBANDS = -680.75480342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 217.60837388 eV
energy without entropy = 217.65111594 energy(sigma->0) = 217.62262124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.2172237E+01 (-0.2271693E+00)
number of electron 135.9999995 magnetization
augmentation part -8.0488454 magnetization
Broyden mixing:
rms(total) = 0.14374E+02 rms(broyden)= 0.14374E+02
rms(prec ) = 0.14379E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6321
1.7562 1.3135 1.3135 0.5619 0.5521 0.5521 0.4173 0.4173 0.1895 0.3662
0.3662 0.2054 0.2054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -784.88479626
-Hartree energ DENC = -2362.99601766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.81849287
PAW double counting = 804812.71218120 -804257.40746407
entropy T*S EENTRO = -0.07579500
eigenvalues EBANDS = -684.83679202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 219.78061102 eV
energy without entropy = 219.85640602 energy(sigma->0) = 219.80587602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------