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 2025.12.30 17:45:54
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
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 = 2
MAGMOM = -0.001 0.016 0.011 0.009 0.001 1.274 2*0.001 3*0 0.001 2*0 0.001 19*0
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 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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
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 = 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
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
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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.529 0.391 0.476- 4 1.63 2 1.63 3 1.65 5 1.65
2 0.574 0.459 0.367- 7 1.44 1 1.63
3 0.595 0.435 0.588- 9 1.44 1 1.65
4 0.548 0.257 0.467- 11 1.44 1 1.63
5 0.394 0.414 0.485- 13 1.43 1 1.65
6 0.314 0.667 0.672- 33 1.00
7 0.514 0.524 0.286- 16 1.10 15 1.10 2 1.44 8 1.52
8 0.594 0.605 0.232- 19 1.10 18 1.10 17 1.10 7 1.52
9 0.603 0.552 0.615- 20 1.10 21 1.11 3 1.44 10 1.51
10 0.640 0.564 0.735- 24 1.10 22 1.10 23 1.10 9 1.51
11 0.650 0.201 0.437- 25 1.10 26 1.10 4 1.44 12 1.52
12 0.728 0.185 0.535- 29 1.10 28 1.10 27 1.10 11 1.52
13 0.327 0.375 0.575- 30 1.11 34 1.11 5 1.43 14 1.48
14 0.225 0.442 0.587- 32 1.09 31 1.09 13 1.48
15 0.477 0.468 0.223- 7 1.10
16 0.445 0.568 0.328- 7 1.10
17 0.550 0.657 0.171- 8 1.10
18 0.661 0.561 0.188- 8 1.10
19 0.632 0.660 0.294- 8 1.10
20 0.663 0.591 0.558- 9 1.10
21 0.521 0.593 0.603- 9 1.11
22 0.648 0.653 0.757- 10 1.10
23 0.721 0.524 0.748- 10 1.10
24 0.580 0.525 0.792- 10 1.10
25 0.625 0.120 0.402- 11 1.10
26 0.692 0.248 0.369- 11 1.10
27 0.803 0.139 0.508- 12 1.10
28 0.687 0.137 0.601- 12 1.10
29 0.754 0.265 0.570- 12 1.10
30 0.375 0.373 0.654- 13 1.11
31 0.167 0.424 0.655- 14 1.09
32 0.193 0.487 0.514- 14 1.09
33 0.279 0.599 0.639- 6 1.00
34 0.302 0.287 0.560- 13 1.11
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.528772730 0.391069150 0.476025830
0.573756860 0.458562090 0.366590670
0.594716290 0.435210390 0.588166180
0.548390850 0.256644880 0.467445370
0.393565000 0.414166740 0.485016150
0.314117780 0.666997510 0.672242420
0.514007400 0.523931340 0.286120720
0.593847130 0.605322220 0.231712400
0.603049750 0.551837640 0.615295270
0.640155060 0.563986890 0.735261760
0.650083300 0.200957830 0.436556190
0.727978550 0.184644580 0.534869630
0.327021570 0.374727640 0.575321530
0.224929770 0.442391320 0.586700050
0.476934020 0.467807580 0.223327750
0.445153080 0.568452030 0.327698730
0.549533980 0.657393770 0.170670200
0.661067000 0.560739900 0.188310390
0.631557610 0.660340660 0.294471810
0.663118790 0.591210350 0.557854010
0.521363720 0.593182090 0.603346980
0.647662120 0.652682490 0.757154120
0.721487160 0.523637910 0.748077440
0.579544780 0.525357430 0.792030620
0.624897290 0.119843530 0.401749210
0.691532460 0.248122680 0.369274420
0.802711800 0.138834340 0.507921120
0.687167240 0.136590220 0.601232010
0.754211210 0.265070780 0.569734880
0.375267110 0.373054420 0.654086710
0.167259710 0.424346050 0.654972960
0.193403660 0.487076080 0.514158950
0.278645230 0.599019910 0.638977050
0.302295820 0.286674210 0.559862740
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 64
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 5 8 20
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 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 = 2 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. 19.57 19.57 19.57*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= -0.329E-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 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 86.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.82 342.97
Fermi-wavevector in a.u.,A,eV,Ry = 0.602180 1.137955 4.933757 0.362621
Thomas-Fermi vector in A = 1.654692
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
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 21
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.52877273 0.39106915 0.47602583
0.57375686 0.45856209 0.36659067
0.59471629 0.43521039 0.58816618
0.54839085 0.25664488 0.46744537
0.39356500 0.41416674 0.48501615
0.31411778 0.66699751 0.67224242
0.51400740 0.52393134 0.28612072
0.59384713 0.60532222 0.23171240
0.60304975 0.55183764 0.61529527
0.64015506 0.56398689 0.73526176
0.65008330 0.20095783 0.43655619
0.72797855 0.18464458 0.53486963
0.32702157 0.37472764 0.57532153
0.22492977 0.44239132 0.58670005
0.47693402 0.46780758 0.22332775
0.44515308 0.56845203 0.32769873
0.54953398 0.65739377 0.17067020
0.66106700 0.56073990 0.18831039
0.63155761 0.66034066 0.29447181
0.66311879 0.59121035 0.55785401
0.52136372 0.59318209 0.60334698
0.64766212 0.65268249 0.75715412
0.72148716 0.52363791 0.74807744
0.57954478 0.52535743 0.79203062
0.62489729 0.11984353 0.40174921
0.69153246 0.24812268 0.36927442
0.80271180 0.13883434 0.50792112
0.68716724 0.13659022 0.60123201
0.75421121 0.26507078 0.56973488
0.37526711 0.37305442 0.65408671
0.16725971 0.42434605 0.65497296
0.19340366 0.48707608 0.51415895
0.27864523 0.59901991 0.63897705
0.30229582 0.28667421 0.55986274
position of ions in cartesian coordinates (Angst):
6.34527276 4.69282980 5.71230996
6.88508232 5.50274508 4.39908804
7.13659548 5.22252468 7.05799416
6.58069020 3.07973856 5.60934444
4.72278000 4.97000088 5.82019380
3.76941336 8.00397012 8.06690904
6.16808880 6.28717608 3.43344864
7.12616556 7.26386664 2.78054880
7.23659700 6.62205168 7.38354324
7.68186072 6.76784268 8.82314112
7.80099960 2.41149396 5.23867428
8.73574260 2.21573496 6.41843556
3.92425884 4.49673168 6.90385836
2.69915724 5.30869584 7.04040060
5.72320824 5.61369096 2.67993300
5.34183696 6.82142436 3.93238476
6.59440776 7.88872524 2.04804240
7.93280400 6.72887880 2.25972468
7.57869132 7.92408792 3.53366172
7.95742548 7.09452420 6.69424812
6.25636464 7.11818508 7.24016376
7.77194544 7.83218988 9.08584944
8.65784592 6.28365492 8.97692928
6.95453736 6.30428916 9.50436744
7.49876748 1.43812236 4.82099052
8.29838952 2.97747216 4.43129304
9.63254160 1.66601208 6.09505344
8.24600688 1.63908264 7.21478412
9.05053452 3.18084936 6.83681856
4.50320532 4.47665304 7.84904052
2.00711652 5.09215260 7.85967552
2.32084392 5.84491296 6.16990740
3.34374276 7.18823892 7.66772460
3.62754984 3.44009052 6.71835288
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 237873. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2869. kBytes
fftplans : 15609. kBytes
grid : 59443. kBytes
one-center: 208. kBytes
wavefun : 129744. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization 1.3140000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 1025 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.6156583E+03 (-0.2528872E+04)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6443.61084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.57426820
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.00188915
eigenvalues EBANDS = -565.57842510
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 615.65834920 eV
energy without entropy = 615.66023835 energy(sigma->0) = 615.65897891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.6408627E+03 (-0.6129916E+03)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6443.61084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.57426820
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = 0.00757421
eigenvalues EBANDS = -1206.45055653
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.20431887 eV
energy without entropy = -25.21189308 energy(sigma->0) = -25.20684360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.1696211E+03 (-0.1686936E+03)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6443.61084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.57426820
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.03943392
eigenvalues EBANDS = -1376.02462496
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.82539543 eV
energy without entropy = -194.78596151 energy(sigma->0) = -194.81225079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7794870E+01 (-0.7755155E+01)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6443.61084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.57426820
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.05013814
eigenvalues EBANDS = -1383.80879107
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.62026576 eV
energy without entropy = -202.57012762 energy(sigma->0) = -202.60355305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.1799587E+00 (-0.1797358E+00)
number of electron 86.0000085 magnetization 1.5501665
augmentation part 4.8294139 magnetization -0.1565150
Broyden mixing:
rms(total) = 0.25425E+01 rms(broyden)= 0.25399E+01
rms(prec ) = 0.30728E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6443.61084035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.57426820
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.05012452
eigenvalues EBANDS = -1383.98876338
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.80022446 eV
energy without entropy = -202.75009993 energy(sigma->0) = -202.78351628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.1519810E+02 (-0.3534309E+01)
number of electron 86.0000073 magnetization 1.7527177
augmentation part 4.2844978 magnetization 0.0314345
Broyden mixing:
rms(total) = 0.13083E+01 rms(broyden)= 0.13065E+01
rms(prec ) = 0.14989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
1.0987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6616.81609321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.57466713
PAW double counting = 4268.91235706 -4267.02381913
entropy T*S EENTRO = -0.01989723
eigenvalues EBANDS = -1203.62953226
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.60211965 eV
energy without entropy = -187.58222242 energy(sigma->0) = -187.59548724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) : 0.2430159E+01 (-0.6724980E+00)
number of electron 86.0000072 magnetization 1.8872729
augmentation part 4.1944255 magnetization 0.1521001
Broyden mixing:
rms(total) = 0.66166E+00 rms(broyden)= 0.65996E+00
rms(prec ) = 0.75074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
0.8898 1.6384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6701.91784743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.57746091
PAW double counting = 5925.51025782 -5923.99277514
entropy T*S EENTRO = 0.02181608
eigenvalues EBANDS = -1120.77107066
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.17196044 eV
energy without entropy = -185.19377651 energy(sigma->0) = -185.17923246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.3793525E+00 (-0.1101654E+00)
number of electron 86.0000075 magnetization 1.9545715
augmentation part 4.2122524 magnetization 0.2229056
Broyden mixing:
rms(total) = 0.25477E+00 rms(broyden)= 0.25468E+00
rms(prec ) = 0.31463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3586
2.0614 1.2230 0.7913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6741.55225968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.78182381
PAW double counting = 6913.43334724 -6911.86888043
entropy T*S EENTRO = 0.01930745
eigenvalues EBANDS = -1083.00614429
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.79260792 eV
energy without entropy = -184.81191537 energy(sigma->0) = -184.79904374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.8484857E-01 (-0.3444673E-01)
number of electron 86.0000074 magnetization 1.9766946
augmentation part 4.1983282 magnetization 0.2434342
Broyden mixing:
rms(total) = 0.99517E-01 rms(broyden)= 0.99272E-01
rms(prec ) = 0.14597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2705
2.2422 1.3182 0.8169 0.7047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6765.46687247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.97567200
PAW double counting = 7296.31822978 -7294.81610728
entropy T*S EENTRO = 0.02217446
eigenvalues EBANDS = -1060.14105382
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.70775935 eV
energy without entropy = -184.72993381 energy(sigma->0) = -184.71515084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.9051779E-03 (-0.6699566E-02)
number of electron 86.0000074 magnetization 1.9864611
augmentation part 4.1870148 magnetization 0.2537703
Broyden mixing:
rms(total) = 0.58804E-01 rms(broyden)= 0.58669E-01
rms(prec ) = 0.10141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2268
2.2057 1.5466 0.8508 0.8508 0.6802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6775.25911059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.30675269
PAW double counting = 7343.78420031 -7342.25495800
entropy T*S EENTRO = 0.02255256
eigenvalues EBANDS = -1050.70648912
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.70685417 eV
energy without entropy = -184.72940673 energy(sigma->0) = -184.71437169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2480
total energy-change (2. order) : 0.4182240E-02 (-0.1530989E-02)
number of electron 86.0000074 magnetization 1.9939948
augmentation part 4.1886510 magnetization 0.2602684
Broyden mixing:
rms(total) = 0.52261E-01 rms(broyden)= 0.51980E-01
rms(prec ) = 0.85785E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1042
2.1803 1.5893 0.8264 0.8264 0.7164 0.4868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6780.70162977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.39529653
PAW double counting = 7328.48794857 -7326.94330710
entropy T*S EENTRO = 0.02352035
eigenvalues EBANDS = -1045.36469850
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.70267193 eV
energy without entropy = -184.72619228 energy(sigma->0) = -184.71051205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1443972E-02 (-0.1766264E-02)
number of electron 86.0000075 magnetization 1.9941870
augmentation part 4.1897437 magnetization 0.2603759
Broyden mixing:
rms(total) = 0.67163E-01 rms(broyden)= 0.66526E-01
rms(prec ) = 0.87863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.1880 0.8745 1.6244 0.9252 0.9252 0.7483 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6786.67638999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49216486
PAW double counting = 7312.47822640 -7310.91792388
entropy T*S EENTRO = 0.02476231
eigenvalues EBANDS = -1039.50226564
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.70122796 eV
energy without entropy = -184.72599027 energy(sigma->0) = -184.70948206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.9382068E-03 (-0.1433363E-03)
number of electron 86.0000075 magnetization 1.9974515
augmentation part 4.1891635 magnetization 0.2636620
Broyden mixing:
rms(total) = 0.69772E-01 rms(broyden)= 0.69691E-01
rms(prec ) = 0.90066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
2.0570 2.0327 2.0327 1.0707 1.0707 0.7166 0.7166 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6787.13517122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.49976126
PAW double counting = 7311.34530447 -7309.78549804
entropy T*S EENTRO = 0.02520046
eigenvalues EBANDS = -1039.05008467
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.70028975 eV
energy without entropy = -184.72549021 energy(sigma->0) = -184.70868991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.1950259E-01 (-0.1643672E-02)
number of electron 86.0000074 magnetization 2.0046894
augmentation part 4.1890751 magnetization 0.2709283
Broyden mixing:
rms(total) = 0.53494E-01 rms(broyden)= 0.52871E-01
rms(prec ) = 0.73884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3685
2.7457 2.2584 2.2584 1.0408 1.0408 0.9309 0.7378 0.6520 0.6520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6788.54492998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.54904747
PAW double counting = 7299.94855283 -7298.39782523
entropy T*S EENTRO = 0.02334831
eigenvalues EBANDS = -1037.65917857
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68078716 eV
energy without entropy = -184.70413548 energy(sigma->0) = -184.68856993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.7784662E-02 (-0.3271255E-02)
number of electron 86.0000074 magnetization 2.0045540
augmentation part 4.1876187 magnetization 0.2708908
Broyden mixing:
rms(total) = 0.43338E-01 rms(broyden)= 0.41019E-01
rms(prec ) = 0.57919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
2.9866 2.2945 2.2945 1.0571 1.0571 1.0165 0.7402 0.7402 0.7177 0.6074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6793.73744084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.67030282
PAW double counting = 7284.88170195 -7283.33826317
entropy T*S EENTRO = 0.02248948
eigenvalues EBANDS = -1032.57199073
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.67300250 eV
energy without entropy = -184.69549198 energy(sigma->0) = -184.68049899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1093352E-01 (-0.7897251E-03)
number of electron 86.0000074 magnetization 2.0043689
augmentation part 4.1859642 magnetization 0.2707737
Broyden mixing:
rms(total) = 0.34716E-01 rms(broyden)= 0.33870E-01
rms(prec ) = 0.50236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
3.1648 2.2816 2.2816 0.9802 0.9802 1.0394 1.0394 0.9881 0.7674 0.6009
0.6009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3632.64469210
-Hartree energ DENC = -6795.72923000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.68543144
PAW double counting = 7281.70362076 -7280.15858139
entropy T*S EENTRO = 0.02613735
eigenvalues EBANDS = -1030.61151216
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68393602 eV
energy without entropy = -184.71007336 energy(sigma->0) = -184.69264847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------