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 17:45:53
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 0.530 0.389 0.475- 4 1.63 2 1.64 3 1.65 5 1.65
2 0.574 0.453 0.363- 7 1.43 1 1.64
3 0.598 0.434 0.586- 9 1.44 1 1.65
4 0.549 0.254 0.468- 11 1.44 1 1.63
5 0.395 0.414 0.486- 13 1.43 1 1.65
6 0.295 0.671 0.657- 33 1.03
7 0.515 0.523 0.286- 16 1.10 15 1.10 2 1.43 8 1.52
8 0.595 0.604 0.233- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.603 0.551 0.614- 20 1.10 21 1.11 3 1.44 10 1.52
10 0.639 0.563 0.735- 24 1.10 22 1.10 23 1.10 9 1.52
11 0.650 0.199 0.437- 25 1.10 26 1.10 4 1.44 12 1.52
12 0.729 0.184 0.535- 29 1.10 28 1.10 27 1.10 11 1.52
13 0.328 0.380 0.578- 30 1.11 34 1.11 5 1.43 14 1.48
14 0.228 0.452 0.590- 32 1.09 31 1.09 13 1.48
15 0.475 0.469 0.223- 7 1.10
16 0.448 0.567 0.331- 7 1.10
17 0.551 0.658 0.173- 8 1.10
18 0.661 0.559 0.188- 8 1.10
19 0.635 0.657 0.296- 8 1.10
20 0.663 0.592 0.558- 9 1.10
21 0.521 0.590 0.602- 9 1.11
22 0.645 0.651 0.757- 10 1.10
23 0.721 0.524 0.748- 10 1.10
24 0.578 0.523 0.791- 10 1.10
25 0.625 0.117 0.403- 11 1.10
26 0.691 0.245 0.369- 11 1.10
27 0.804 0.138 0.508- 12 1.10
28 0.689 0.136 0.602- 12 1.10
29 0.756 0.265 0.568- 12 1.10
30 0.376 0.376 0.656- 13 1.11
31 0.176 0.442 0.664- 14 1.09
32 0.191 0.489 0.516- 14 1.09
33 0.278 0.590 0.636- 6 1.03
34 0.298 0.293 0.562- 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)
0.529631400 0.388902780 0.475132080
0.574030250 0.453107800 0.363429770
0.597526690 0.433990750 0.585602850
0.548920100 0.254326230 0.467938410
0.394784040 0.414361710 0.485860110
0.295241830 0.670814730 0.656958810
0.514647310 0.522685750 0.286461250
0.595305430 0.603846540 0.232872770
0.603008490 0.550519120 0.614225830
0.638712070 0.562517770 0.734747980
0.650486480 0.198564990 0.436802270
0.729387890 0.183791640 0.534646500
0.327500210 0.379534380 0.577540600
0.228271140 0.451722000 0.589840770
0.475306130 0.469244930 0.222720280
0.447502730 0.567275040 0.330642890
0.551001520 0.657670900 0.173366680
0.661322070 0.559134040 0.187740560
0.634650780 0.657178200 0.296150580
0.662891300 0.592122650 0.558093140
0.520628150 0.589999110 0.601709740
0.644566690 0.651247650 0.756943200
0.720538250 0.523586060 0.748493030
0.578044920 0.522966090 0.790826540
0.625189480 0.116961180 0.403305440
0.691363320 0.244926340 0.368608990
0.804067410 0.137882050 0.507589760
0.689342460 0.136353420 0.601980810
0.755726000 0.264772760 0.568269120
0.376461190 0.376065750 0.655775090
0.175897780 0.442405870 0.663868230
0.190792310 0.488923340 0.515907880
0.278247150 0.589568740 0.635937030
0.298212880 0.292916320 0.562247180
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)
0.52963140 0.38890278 0.47513208
0.57403025 0.45310780 0.36342977
0.59752669 0.43399075 0.58560285
0.54892010 0.25432623 0.46793841
0.39478404 0.41436171 0.48586011
0.29524183 0.67081473 0.65695881
0.51464731 0.52268575 0.28646125
0.59530543 0.60384654 0.23287277
0.60300849 0.55051912 0.61422583
0.63871207 0.56251777 0.73474798
0.65048648 0.19856499 0.43680227
0.72938789 0.18379164 0.53464650
0.32750021 0.37953438 0.57754060
0.22827114 0.45172200 0.58984077
0.47530613 0.46924493 0.22272028
0.44750273 0.56727504 0.33064289
0.55100152 0.65767090 0.17336668
0.66132207 0.55913404 0.18774056
0.63465078 0.65717820 0.29615058
0.66289130 0.59212265 0.55809314
0.52062815 0.58999911 0.60170974
0.64456669 0.65124765 0.75694320
0.72053825 0.52358606 0.74849303
0.57804492 0.52296609 0.79082654
0.62518948 0.11696118 0.40330544
0.69136332 0.24492634 0.36860899
0.80406741 0.13788205 0.50758976
0.68934246 0.13635342 0.60198081
0.75572600 0.26477276 0.56826912
0.37646119 0.37606575 0.65577509
0.17589778 0.44240587 0.66386823
0.19079231 0.48892334 0.51590788
0.27824715 0.58956874 0.63593703
0.29821288 0.29291632 0.56224718
position of ions in cartesian coordinates (Angst):
6.35557680 4.66683336 5.70158496
6.88836300 5.43729360 4.36115724
7.17032028 5.20788900 7.02723420
6.58704120 3.05191476 5.61526092
4.73740848 4.97234052 5.83032132
3.54290196 8.04977676 7.88350572
6.17576772 6.27222900 3.43753500
7.14366516 7.24615848 2.79447324
7.23610188 6.60622944 7.37070996
7.66454484 6.75021324 8.81697576
7.80583776 2.38277988 5.24162724
8.75265468 2.20549968 6.41575800
3.93000252 4.55441256 6.93048720
2.73925368 5.42066400 7.07808924
5.70367356 5.63093916 2.67264336
5.37003276 6.80730048 3.96771468
6.61201824 7.89205080 2.08040016
7.93586484 6.70960848 2.25288672
7.61580936 7.88613840 3.55380696
7.95469560 7.10547180 6.69711768
6.24753780 7.07998932 7.22051688
7.73480028 7.81497180 9.08331840
8.64645900 6.28303272 8.98191636
6.93653904 6.27559308 9.48991848
7.50227376 1.40353416 4.83966528
8.29635984 2.93911608 4.42330788
9.64880892 1.65458460 6.09107712
8.27210952 1.63624104 7.22376972
9.06871200 3.17727312 6.81922944
4.51753428 4.51278900 7.86930108
2.11077336 5.30887044 7.96641876
2.28950772 5.86708008 6.19089456
3.33896580 7.07482488 7.63124436
3.57855456 3.51499584 6.74696616
--------------------------------------------------------------------------------------------------------
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 237874. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2870. 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 1339
Maximum index for augmentation-charges 1029 (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) : 0.6156017E+03 (-0.2528397E+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 = 3630.16259866
-Hartree energ DENC = -6441.82158225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.63000435
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = 0.00635581
eigenvalues EBANDS = -565.00622382
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 615.60169625 eV
energy without entropy = 615.59534043 energy(sigma->0) = 615.59957764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.6405241E+03 (-0.6125692E+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 = 3630.16259866
-Hartree energ DENC = -6441.82158225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.63000435
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = 0.01138018
eigenvalues EBANDS = -1205.53534919
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.92240476 eV
energy without entropy = -24.93378494 energy(sigma->0) = -24.92619815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) :-0.1698039E+03 (-0.1688364E+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 = 3630.16259866
-Hartree energ DENC = -6441.82158225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.63000435
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.04063051
eigenvalues EBANDS = -1375.28725321
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.72631947 eV
energy without entropy = -194.68568896 energy(sigma->0) = -194.71277596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.7827617E+01 (-0.7787377E+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 = 3630.16259866
-Hartree energ DENC = -6441.82158225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.63000435
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.05030897
eigenvalues EBANDS = -1383.10519222
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.55393693 eV
energy without entropy = -202.50362796 energy(sigma->0) = -202.53716728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.1810664E+00 (-0.1808282E+00)
number of electron 85.9999927 magnetization 1.5501665
augmentation part 4.8201010 magnetization -0.1470908
Broyden mixing:
rms(total) = 0.25299E+01 rms(broyden)= 0.25272E+01
rms(prec ) = 0.30596E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6441.82158225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.63000435
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.05029878
eigenvalues EBANDS = -1383.28626884
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.73500336 eV
energy without entropy = -202.68470459 energy(sigma->0) = -202.71823711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.1512337E+02 (-0.3496403E+01)
number of electron 85.9999926 magnetization 1.7552157
augmentation part 4.2818714 magnetization 0.0449896
Broyden mixing:
rms(total) = 0.12924E+01 rms(broyden)= 0.12908E+01
rms(prec ) = 0.14830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6614.17534751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.53283065
PAW double counting = 4264.05832883 -4262.15920512
entropy T*S EENTRO = -0.02859952
eigenvalues EBANDS = -1203.75774130
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.61162942 eV
energy without entropy = -187.58302990 energy(sigma->0) = -187.60209624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) : 0.2415429E+01 (-0.6506658E+00)
number of electron 85.9999921 magnetization 1.8925020
augmentation part 4.1881484 magnetization 0.1687034
Broyden mixing:
rms(total) = 0.65542E+00 rms(broyden)= 0.65297E+00
rms(prec ) = 0.74444E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
0.9285 1.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6700.16408630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.58213089
PAW double counting = 5938.26917110 -5936.75479831
entropy T*S EENTRO = 0.01944303
eigenvalues EBANDS = -1120.06616510
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.19620014 eV
energy without entropy = -185.21564318 energy(sigma->0) = -185.20268115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) : 0.4539210E+00 (-0.1055672E+00)
number of electron 85.9999919 magnetization 1.9573864
augmentation part 4.2112158 magnetization 0.2340485
Broyden mixing:
rms(total) = 0.24739E+00 rms(broyden)= 0.24693E+00
rms(prec ) = 0.30066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
2.0793 1.2456 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6740.29617594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.89197605
PAW double counting = 6938.27210297 -6936.68285622
entropy T*S EENTRO = 0.01967116
eigenvalues EBANDS = -1081.86510175
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.74227919 eV
energy without entropy = -184.76195034 energy(sigma->0) = -184.74883624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) : 0.6473857E-01 (-0.2154462E-01)
number of electron 85.9999919 magnetization 1.9786755
augmentation part 4.1922696 magnetization 0.2535034
Broyden mixing:
rms(total) = 0.87715E-01 rms(broyden)= 0.87514E-01
rms(prec ) = 0.13435E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
2.2332 1.4095 0.9275 0.7159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6763.26332930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.02417338
PAW double counting = 7294.47681409 -7292.97174334
entropy T*S EENTRO = 0.01973172
eigenvalues EBANDS = -1059.88129173
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.67754062 eV
energy without entropy = -184.69727235 energy(sigma->0) = -184.68411786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.7432021E-02 (-0.5161454E-02)
number of electron 85.9999920 magnetization 1.9881496
augmentation part 4.1823350 magnetization 0.2639094
Broyden mixing:
rms(total) = 0.50222E-01 rms(broyden)= 0.50185E-01
rms(prec ) = 0.92187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2383
2.2016 1.6018 0.8623 0.8623 0.6637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6772.80511689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.32912564
PAW double counting = 7327.35015417 -7325.80652226
entropy T*S EENTRO = 0.02016165
eigenvalues EBANDS = -1050.69087950
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68497264 eV
energy without entropy = -184.70513429 energy(sigma->0) = -184.69169319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) : 0.1318358E-02 (-0.9070141E-03)
number of electron 85.9999920 magnetization 1.9992211
augmentation part 4.1846021 magnetization 0.2746617
Broyden mixing:
rms(total) = 0.34222E-01 rms(broyden)= 0.34155E-01
rms(prec ) = 0.71426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.0093 1.9877 1.0250 1.0250 0.7579 0.6213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6778.07473178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.41320294
PAW double counting = 7311.90864642 -7310.35303946
entropy T*S EENTRO = 0.02019471
eigenvalues EBANDS = -1045.51603166
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68365429 eV
energy without entropy = -184.70384899 energy(sigma->0) = -184.69038585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) : 0.9224696E-03 (-0.1982827E-02)
number of electron 85.9999920 magnetization 2.0024903
augmentation part 4.1870766 magnetization 0.2779412
Broyden mixing:
rms(total) = 0.35253E-01 rms(broyden)= 0.34929E-01
rms(prec ) = 0.55766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.0278 2.0278 1.0299 1.0299 0.7315 0.6277 0.5477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6786.62337897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.55699162
PAW double counting = 7291.62511993 -7290.04653241
entropy T*S EENTRO = 0.02019447
eigenvalues EBANDS = -1037.13323100
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68273182 eV
energy without entropy = -184.70292629 energy(sigma->0) = -184.68946331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.3417042E-02 (-0.1219540E-02)
number of electron 85.9999920 magnetization 2.0020528
augmentation part 4.1840466 magnetization 0.2773169
Broyden mixing:
rms(total) = 0.41502E-01 rms(broyden)= 0.41162E-01
rms(prec ) = 0.53894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1887
2.0783 2.0783 1.0622 1.0934 1.0934 0.7454 0.7454 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6791.43920177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.63935158
PAW double counting = 7280.28761650 -7278.71141178
entropy T*S EENTRO = 0.02032662
eigenvalues EBANDS = -1032.40093455
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68614886 eV
energy without entropy = -184.70647548 energy(sigma->0) = -184.69292440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) :-0.1361156E-02 (-0.2351843E-03)
number of electron 85.9999920 magnetization 2.0037654
augmentation part 4.1830954 magnetization 0.2790279
Broyden mixing:
rms(total) = 0.44470E-01 rms(broyden)= 0.44375E-01
rms(prec ) = 0.55915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4265
2.9651 2.3471 2.3471 1.1160 0.9712 0.8994 0.8994 0.6880 0.6053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6791.99714417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.64185633
PAW double counting = 7278.69885482 -7277.12294386
entropy T*S EENTRO = 0.02037993
eigenvalues EBANDS = -1031.84661761
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.68751001 eV
energy without entropy = -184.70788994 energy(sigma->0) = -184.69430332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.8588350E-02 (-0.1020639E-02)
number of electron 85.9999920 magnetization 2.0068244
augmentation part 4.1812006 magnetization 0.2820885
Broyden mixing:
rms(total) = 0.37633E-01 rms(broyden)= 0.37438E-01
rms(prec ) = 0.49943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
4.0322 2.5451 2.5451 1.0833 1.0833 0.8967 0.8967 0.8548 0.6675 0.6017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6792.31691388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.66836157
PAW double counting = 7274.22794299 -7272.65640289
entropy T*S EENTRO = 0.02048464
eigenvalues EBANDS = -1031.54049865
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.67892166 eV
energy without entropy = -184.69940630 energy(sigma->0) = -184.68574988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.1081705E-01 (-0.4515861E-02)
number of electron 85.9999920 magnetization 2.0057054
augmentation part 4.1800405 magnetization 0.2811688
Broyden mixing:
rms(total) = 0.31913E-01 rms(broyden)= 0.30293E-01
rms(prec ) = 0.41475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
4.5618 2.5758 2.5758 1.1554 1.1554 1.0552 0.7933 0.7933 0.7364 0.6598
0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3630.16259866
-Hartree energ DENC = -6795.16158571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.73516459
PAW double counting = 7261.31033189 -7259.73817149
entropy T*S EENTRO = 0.02042120
eigenvalues EBANDS = -1028.75236964
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.66810462 eV
energy without entropy = -184.68852582 energy(sigma->0) = -184.67491168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------