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 2024.09.04 20:47:23
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 = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.881 0.536 0.968- 36 0.89 19 2.20 3 2.28
2 0.852 0.233 0.398-
3 0.051 0.459 0.071- 7 2.12 1 2.28 8 2.46 24 2.57 17 2.66
4 0.060 0.287 0.219- 33 1.50 18 2.31 24 2.44
5 0.725 0.407 0.859- 31 2.06 10 2.13
6 0.809 0.471 0.437- 8 2.45 13 2.58
7 0.999 0.360 0.004- 3 2.12 21 2.25 24 2.42
8 0.998 0.418 0.282- 24 1.61 33 2.18 6 2.45 3 2.46
9 0.325 0.567 0.509- 32 1.71
10 0.707 0.309 0.774- 5 2.13 13 2.45 28 2.46 31 2.64
11 0.459 0.759 0.882-
12 0.985 0.221 0.714- 26 2.25
13 0.784 0.366 0.580- 10 2.45 6 2.58
14 0.614 0.502 0.655- 32 1.47 31 1.84
15 0.082 0.411 0.679-
16 0.038 0.646 0.694-
17 0.397 0.453 0.083- 22 2.18 19 2.25 30 2.27 23 2.58 3 2.66
18 0.283 0.237 0.331- 4 2.31 29 2.56 20 2.61
19 0.681 0.482 0.074- 1 2.20 17 2.25
20 0.587 0.268 0.236- 22 2.17 23 2.31 18 2.61
21 0.267 0.333 0.935- 26 2.05 7 2.25 30 2.27 23 2.59
22 0.452 0.361 0.188- 23 1.60 33 2.11 20 2.17 17 2.18
23 0.549 0.336 0.065- 22 1.60 20 2.31 17 2.58 21 2.59
24 0.854 0.380 0.198- 8 1.61 7 2.42 4 2.44 3 2.57
25 0.309 0.907 0.008-
26 0.233 0.260 0.800- 21 2.05 12 2.25 28 2.34
27 0.042 0.875 0.807-
28 0.479 0.239 0.678- 26 2.34 10 2.46 29 2.66
29 0.374 0.322 0.499- 18 2.56 28 2.66
30 0.371 0.436 0.876- 31 2.06 17 2.27 21 2.27
31 0.535 0.423 0.727- 14 1.84 5 2.06 30 2.06 10 2.64
32 0.506 0.522 0.550- 14 1.47 9 1.71
33 0.194 0.340 0.246- 4 1.50 22 2.11 8 2.18
34 0.185 0.803 0.085-
35 0.654 0.307 0.438-
36 0.870 0.575 0.009- 1 0.89
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 .
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 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 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 : 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)
0.881453980 0.535905740 0.967600450
0.851930050 0.233319160 0.397902530
0.050599790 0.459399840 0.070586250
0.060456350 0.286549590 0.219376270
0.725440790 0.406859330 0.858602630
0.809175610 0.470930840 0.437397960
0.999314730 0.360215100 0.003691990
0.998135700 0.418012820 0.281729310
0.324650680 0.567144900 0.508525420
0.707125860 0.309222760 0.773568630
0.458774700 0.759155180 0.881672420
0.985069170 0.221475480 0.713510570
0.784310300 0.366143790 0.579959520
0.614422010 0.501945640 0.655217580
0.081915870 0.410725550 0.678587100
0.038052760 0.646070770 0.693654370
0.396760010 0.452960580 0.083080310
0.283472670 0.237412220 0.331127360
0.680982530 0.481689120 0.073797770
0.586950980 0.267709320 0.235810070
0.266502900 0.332756100 0.934826270
0.452098890 0.360792010 0.187747260
0.549491360 0.336452980 0.064819790
0.853606340 0.380201390 0.197986600
0.308720540 0.907379910 0.007672720
0.232968580 0.260386220 0.800153200
0.041674500 0.875023240 0.807018610
0.478677730 0.238754780 0.677645270
0.373575590 0.322083580 0.499054620
0.370688330 0.436156110 0.876326140
0.534941720 0.422885530 0.727385610
0.506054450 0.521867820 0.549509600
0.194380130 0.340283050 0.246408540
0.184551770 0.803454670 0.085047950
0.654210370 0.307490450 0.437646750
0.869926700 0.574729560 0.008724340
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
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
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 36
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 2
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 = 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. 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 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 142.0000 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 = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.36 306.10
Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047
Thomas-Fermi vector in A = 1.815976
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 37
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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.88145398 0.53590574 0.96760045
0.85193005 0.23331916 0.39790253
0.05059979 0.45939984 0.07058625
0.06045635 0.28654959 0.21937627
0.72544079 0.40685933 0.85860263
0.80917561 0.47093084 0.43739796
0.99931473 0.36021510 0.00369199
0.99813570 0.41801282 0.28172931
0.32465068 0.56714490 0.50852542
0.70712586 0.30922276 0.77356863
0.45877470 0.75915518 0.88167242
0.98506917 0.22147548 0.71351057
0.78431030 0.36614379 0.57995952
0.61442201 0.50194564 0.65521758
0.08191587 0.41072555 0.67858710
0.03805276 0.64607077 0.69365437
0.39676001 0.45296058 0.08308031
0.28347267 0.23741222 0.33112736
0.68098253 0.48168912 0.07379777
0.58695098 0.26770932 0.23581007
0.26650290 0.33275610 0.93482627
0.45209889 0.36079201 0.18774726
0.54949136 0.33645298 0.06481979
0.85360634 0.38020139 0.19798660
0.30872054 0.90737991 0.00767272
0.23296858 0.26038622 0.80015320
0.04167450 0.87502324 0.80701861
0.47867773 0.23875478 0.67764527
0.37357559 0.32208358 0.49905462
0.37068833 0.43615611 0.87632614
0.53494172 0.42288553 0.72738561
0.50605445 0.52186782 0.54950960
0.19438013 0.34028305 0.24640854
0.18455177 0.80345467 0.08504795
0.65421037 0.30749045 0.43764675
0.86992670 0.57472956 0.00872434
position of ions in cartesian coordinates (Angst):
6.75466999 10.53756816 10.48613765
6.52842517 4.58777797 4.31217317
0.38775125 9.03322499 0.76496154
0.46328306 5.63445324 2.37743768
5.55912532 8.00011569 9.30489994
6.20079362 9.25996020 4.74019542
7.65784871 7.08294553 0.04001106
7.64881368 8.21942788 3.05317378
2.48783063 11.15182688 5.51102219
5.41877618 6.08027805 8.38336437
3.51563640 14.92734422 9.55491325
7.54868356 4.35489451 7.73249956
6.01024826 7.19952196 6.28517211
4.70837730 9.86980731 7.10076327
0.62772950 8.07613756 7.35402484
0.29160211 12.70375416 7.51731276
3.04041163 8.90660918 0.90036292
2.17227942 4.66826022 3.58851329
5.21843723 9.47150134 0.79976562
4.49786405 5.26399513 2.55553504
2.04223837 6.54301647 10.13095534
3.46447900 7.09428937 2.03466587
4.21080724 6.61570859 0.70246892
6.54127074 7.47593795 2.14563226
2.36575637 17.84190191 0.08315126
1.78526153 5.12000028 8.67146827
0.31935586 17.20566947 8.74587050
3.66815531 4.69465911 7.34381798
2.86274710 6.33316164 5.40838467
2.84062174 8.57618121 9.49697422
4.09931189 8.31524046 7.88286698
3.87794586 10.26153913 5.95517841
1.48955437 6.69101964 2.67039341
1.41423867 15.79840952 0.92168675
5.01327949 6.04621547 4.74289162
6.66633529 11.30096481 0.09454794
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 396822. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3292. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 221. kBytes
wavefun : 276645. 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 142.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1480 (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 : 3456
total energy-change (2. order) : 0.6734316E+03 (-0.4119370E+04)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -8903.54730915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.55789917
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.00659680
eigenvalues EBANDS = -226.12207941
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.43161401 eV
energy without entropy = 673.43821081 energy(sigma->0) = 673.43381294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) :-0.6941698E+03 (-0.6518780E+03)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -8903.54730915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.55789917
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = -0.01669135
eigenvalues EBANDS = -920.28180827
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20.73820940 eV
energy without entropy = -20.72151806 energy(sigma->0) = -20.73264562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.9814772E+02 (-0.9499179E+02)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -8903.54730915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.55789917
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.01693278
eigenvalues EBANDS = -1018.46315531
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.88593231 eV
energy without entropy = -118.90286509 energy(sigma->0) = -118.89157657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4626
total energy-change (2. order) :-0.4153687E+01 (-0.4109574E+01)
number of electron 142.0000000 magnetization 36.0000000
augmentation part 142.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -8903.54730915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.55789917
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.02692354
eigenvalues EBANDS = -1022.62683339
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.03961964 eV
energy without entropy = -123.06654318 energy(sigma->0) = -123.04859415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5175
total energy-change (2. order) :-0.1714706E+00 (-0.1713445E+00)
number of electron 142.0000001 magnetization 31.7534383
augmentation part -7.0377656 magnetization 24.3173258
Broyden mixing:
rms(total) = 0.33345E+01 rms(broyden)= 0.33341E+01
rms(prec ) = 0.40377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -8903.54730915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.55789917
PAW double counting = 3513.49417245 -2953.91778466
entropy T*S EENTRO = 0.02722341
eigenvalues EBANDS = -1022.79860383
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -123.21109020 eV
energy without entropy = -123.23831361 energy(sigma->0) = -123.22016467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.2113181E+02 (-0.2093784E+02)
number of electron 142.0000000 magnetization 30.3078869
augmentation part -7.6058572 magnetization 20.6732609
Broyden mixing:
rms(total) = 0.32923E+01 rms(broyden)= 0.32911E+01
rms(prec ) = 0.47499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5715
0.5715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9192.37905106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.47466290
PAW double counting = 6748.32781778 -6192.37432585
entropy T*S EENTRO = -0.00676143
eigenvalues EBANDS = -728.26140688
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.07927960 eV
energy without entropy = -102.07251817 energy(sigma->0) = -102.07702579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) : 0.1807374E+02 (-0.1402484E+02)
number of electron 142.0000006 magnetization 27.4493288
augmentation part -6.9963046 magnetization 17.6672298
Broyden mixing:
rms(total) = 0.18269E+01 rms(broyden)= 0.18253E+01
rms(prec ) = 0.21781E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
1.0756 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9043.46408062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.79501325
PAW double counting = 7905.48184303 -7349.54874173
entropy T*S EENTRO = -0.02737171
eigenvalues EBANDS = -858.74128491
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.00553844 eV
energy without entropy = -83.97816674 energy(sigma->0) = -83.99641454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) : 0.4061927E+01 (-0.2180988E+01)
number of electron 142.0000004 magnetization 24.7827322
augmentation part -7.1063221 magnetization 13.4972168
Broyden mixing:
rms(total) = 0.11119E+01 rms(broyden)= 0.11118E+01
rms(prec ) = 0.13051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8237
1.3939 0.3606 0.7165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9081.07599167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.28844878
PAW double counting = 10709.00903465 -10153.92317807
entropy T*S EENTRO = 0.00181604
eigenvalues EBANDS = -817.75595465
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.94361174 eV
energy without entropy = -79.94542778 energy(sigma->0) = -79.94421709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.1990477E+01 (-0.1167567E+01)
number of electron 141.9999995 magnetization 23.1436286
augmentation part -7.5394150 magnetization 12.9297468
Broyden mixing:
rms(total) = 0.12956E+01 rms(broyden)= 0.12941E+01
rms(prec ) = 0.15423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8215
1.7732 0.8056 0.3536 0.3536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9108.12745663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.95289310
PAW double counting = 12996.52804852 -12442.10537646
entropy T*S EENTRO = -0.05643983
eigenvalues EBANDS = -792.30908180
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.93408855 eV
energy without entropy = -81.87764873 energy(sigma->0) = -81.91527528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) :-0.3645422E+00 (-0.1532871E+01)
number of electron 142.0000006 magnetization 21.2511957
augmentation part -7.0097990 magnetization 10.9183818
Broyden mixing:
rms(total) = 0.72508E+00 rms(broyden)= 0.72286E+00
rms(prec ) = 0.10498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7887
1.9633 0.8151 0.5556 0.3387 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9127.51385189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -223.31288628
PAW double counting = 14114.57347902 -13560.33764482
entropy T*S EENTRO = -0.03033222
eigenvalues EBANDS = -772.76650534
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.29863079 eV
energy without entropy = -82.26829858 energy(sigma->0) = -82.28852005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3771
total energy-change (2. order) :-0.1813152E+01 (-0.1051728E+01)
number of electron 142.0000003 magnetization 19.4261308
augmentation part -7.2190006 magnetization 9.3461991
Broyden mixing:
rms(total) = 0.47250E+00 rms(broyden)= 0.47218E+00
rms(prec ) = 0.51947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8017
2.0929 0.8786 0.8786 0.3644 0.3644 0.2312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9121.27981313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.14144901
PAW double counting = 14896.49770462 -14342.44019140
entropy T*S EENTRO = 0.00112776
eigenvalues EBANDS = -779.83827229
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.11178271 eV
energy without entropy = -84.11291047 energy(sigma->0) = -84.11215863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3717
total energy-change (2. order) :-0.2442186E+01 (-0.1292982E+00)
number of electron 142.0000003 magnetization 17.1824277
augmentation part -7.2044515 magnetization 7.9792915
Broyden mixing:
rms(total) = 0.38299E+00 rms(broyden)= 0.38290E+00
rms(prec ) = 0.39303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8445
2.1218 1.0754 1.0754 0.6359 0.3837 0.3837 0.2358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9127.50319931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.40596431
PAW double counting = 15053.73889779 -14499.69198538
entropy T*S EENTRO = 0.02482891
eigenvalues EBANDS = -774.80565670
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.55396826 eV
energy without entropy = -86.57879717 energy(sigma->0) = -86.56224456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.3012508E+01 (-0.1412485E+00)
number of electron 142.0000002 magnetization 14.5303678
augmentation part -7.2190843 magnetization 6.0476835
Broyden mixing:
rms(total) = 0.33139E+00 rms(broyden)= 0.33120E+00
rms(prec ) = 0.34674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9362
2.0711 2.0711 0.8388 0.8388 0.6788 0.3786 0.3786 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9129.39598602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.05952628
PAW double counting = 15026.63925005 -14472.55985232
entropy T*S EENTRO = 0.00245031
eigenvalues EBANDS = -774.28192284
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.56647635 eV
energy without entropy = -89.56892666 energy(sigma->0) = -89.56729312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3762
total energy-change (2. order) :-0.3680667E+01 (-0.1891291E+00)
number of electron 142.0000002 magnetization 11.5647963
augmentation part -7.1823797 magnetization 4.3496959
Broyden mixing:
rms(total) = 0.27063E+00 rms(broyden)= 0.27051E+00
rms(prec ) = 0.27822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
2.8752 2.1306 0.9037 0.9037 0.6469 0.6469 0.3771 0.3771 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9132.66327996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.18021067
PAW double counting = 14871.84654636 -14317.69279351
entropy T*S EENTRO = -0.00754230
eigenvalues EBANDS = -772.63897411
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.24714344 eV
energy without entropy = -93.23960114 energy(sigma->0) = -93.24462934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3627
total energy-change (2. order) :-0.3541708E+01 (-0.1983470E+00)
number of electron 142.0000002 magnetization 8.5373496
augmentation part -7.1791912 magnetization 2.4956064
Broyden mixing:
rms(total) = 0.22222E+00 rms(broyden)= 0.22198E+00
rms(prec ) = 0.22788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1033
3.7244 1.9053 1.1481 1.1481 0.8310 0.2337 0.3778 0.3778 0.6808 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9134.26141753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.19200106
PAW double counting = 14793.81420975 -14239.61238664
entropy T*S EENTRO = -0.01330386
eigenvalues EBANDS = -772.61306301
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.78885162 eV
energy without entropy = -96.77554776 energy(sigma->0) = -96.78441700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) :-0.3455176E+01 (-0.2613679E+00)
number of electron 142.0000002 magnetization 6.4431617
augmentation part -7.1617702 magnetization 1.7549754
Broyden mixing:
rms(total) = 0.16802E+00 rms(broyden)= 0.16755E+00
rms(prec ) = 0.17406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2343
4.6592 1.9124 1.9124 1.2838 0.8008 0.8008 0.2337 0.3775 0.3775 0.6093
0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 27.86983208
Ewald energy TEWEN = 5271.63174195
-Hartree energ DENC = -9132.45296743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.29787951
PAW double counting = 14752.06139673 -14197.79038897
entropy T*S EENTRO = 0.00095864
eigenvalues EBANDS = -775.85425771
atomic energy EATOM = 4187.58753671
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24402750 eV
energy without entropy = -100.24498614 energy(sigma->0) = -100.24434705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------