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 2024.10.19 20:28:18
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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
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 N 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
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.625 0.607 0.456- 5 1.51 3 1.64 2 1.65 4 1.66
2 0.637 0.632 0.294- 17 1.43 1 1.65
3 0.736 0.705 0.526- 18 1.43 1 1.64
4 0.471 0.633 0.513- 19 1.44 1 1.66
5 0.647 0.463 0.494- 1 1.51
6 0.585 0.609 0.097- 17 1.10
7 0.447 0.598 0.211- 17 1.10
8 0.564 0.462 0.196- 17 1.10
9 0.745 0.912 0.505- 18 1.10
10 0.799 0.819 0.361- 18 1.10
11 0.902 0.826 0.508- 18 1.10
12 0.432 0.817 0.603- 19 1.10
13 0.296 0.739 0.517- 19 1.10
14 0.426 0.819 0.423- 19 1.10
15 0.422 0.396 0.534- 20 1.05
16 0.523 0.289 0.602- 20 1.05
17 0.553 0.572 0.195- 6 1.10 8 1.10 7 1.10 2 1.43
18 0.798 0.822 0.471- 11 1.10 10 1.10 9 1.10 3 1.43
19 0.404 0.760 0.514- 13 1.10 12 1.10 14 1.10 4 1.44
20 0.490 0.321 0.508- 15 1.05 16 1.05
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 .
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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.624756200 0.607274250 0.456227450
0.637393930 0.632490190 0.293565020
0.736096400 0.705228060 0.526305740
0.470991490 0.632778920 0.512640790
0.647315540 0.462860380 0.494338660
0.584980490 0.609324190 0.096547050
0.447194390 0.597632740 0.210948930
0.563592650 0.461844100 0.196419080
0.745022070 0.911830090 0.504645590
0.798881200 0.819327770 0.361365660
0.901641140 0.825741200 0.507848390
0.432349700 0.817359820 0.602580710
0.296113080 0.739429850 0.517316500
0.425748520 0.818908970 0.423463860
0.421826050 0.395766320 0.533990650
0.522865280 0.289039950 0.602098170
0.553345900 0.571680870 0.194957260
0.798294970 0.821559180 0.471206220
0.403798070 0.759598550 0.513570640
0.490092180 0.320973550 0.508062050
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
----------------------------------------------------------------------------------------
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)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
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
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 36
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 3 12 3 1
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*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
ROPT = -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= -0.229E-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 12.01 14.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 51.0000 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 = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.00 337.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.607107 1.147265 5.014812 0.368578
Thomas-Fermi vector in A = 1.661446
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 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)
0.62475620 0.60727425 0.45622745
0.63739393 0.63249019 0.29356502
0.73609640 0.70522806 0.52630574
0.47099149 0.63277892 0.51264079
0.64731554 0.46286038 0.49433866
0.58498049 0.60932419 0.09654705
0.44719439 0.59763274 0.21094893
0.56359265 0.46184410 0.19641908
0.74502207 0.91183009 0.50464559
0.79888120 0.81932777 0.36136566
0.90164114 0.82574120 0.50784839
0.43234970 0.81735982 0.60258071
0.29611308 0.73942985 0.51731650
0.42574852 0.81890897 0.42346386
0.42182605 0.39576632 0.53399065
0.52286528 0.28903995 0.60209817
0.55334590 0.57168087 0.19495726
0.79829497 0.82155918 0.47120622
0.40379807 0.75959855 0.51357064
0.49009218 0.32097355 0.50806205
position of ions in cartesian coordinates (Angst):
6.24756200 6.07274250 4.56227450
6.37393930 6.32490190 2.93565020
7.36096400 7.05228060 5.26305740
4.70991490 6.32778920 5.12640790
6.47315540 4.62860380 4.94338660
5.84980490 6.09324190 0.96547050
4.47194390 5.97632740 2.10948930
5.63592650 4.61844100 1.96419080
7.45022070 9.11830090 5.04645590
7.98881200 8.19327770 3.61365660
9.01641140 8.25741200 5.07848390
4.32349700 8.17359820 6.02580710
2.96113080 7.39429850 5.17316500
4.25748520 8.18908970 4.23463860
4.21826050 3.95766320 5.33990650
5.22865280 2.89039950 6.02098170
5.53345900 5.71680870 1.94957260
7.98294970 8.21559180 4.71206220
4.03798070 7.59598550 5.13570640
4.90092180 3.20973550 5.08062050
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 105031. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2081. kBytes
fftplans : 12087. kBytes
grid : 32675. kBytes
one-center: 61. kBytes
wavefun : 28127. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 51.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2264
Maximum index for augmentation-charges 1353 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) : 0.3723321E+03 (-0.1498756E+04)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3086.66385174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.15137866
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.00505690
eigenvalues EBANDS = -321.00043003
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.33207858 eV
energy without entropy = 372.33713548 energy(sigma->0) = 372.33376421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 909
total energy-change (2. order) :-0.3865662E+03 (-0.3737355E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3086.66385174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.15137866
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.00709256
eigenvalues EBANDS = -707.56464055
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.23416760 eV
energy without entropy = -14.22707504 energy(sigma->0) = -14.23180341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9635477E+02 (-0.9589280E+02)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3086.66385174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.15137866
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05016393
eigenvalues EBANDS = -803.87633724
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.58893567 eV
energy without entropy = -110.53877174 energy(sigma->0) = -110.57221436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) :-0.4421698E+01 (-0.4408518E+01)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3086.66385174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.15137866
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05640361
eigenvalues EBANDS = -808.29179572
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.01063382 eV
energy without entropy = -114.95423021 energy(sigma->0) = -114.99183261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.6509890E-01 (-0.6507107E-01)
number of electron 50.9999937 magnetization
augmentation part 2.9345823 magnetization
Broyden mixing:
rms(total) = 0.19673E+01 rms(broyden)= 0.19653E+01
rms(prec ) = 0.25133E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3086.66385174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.15137866
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05641758
eigenvalues EBANDS = -808.35688064
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.07573272 eV
energy without entropy = -115.01931514 energy(sigma->0) = -115.05692686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.8663733E+01 (-0.2339875E+01)
number of electron 50.9999941 magnetization
augmentation part 2.5316812 magnetization
Broyden mixing:
rms(total) = 0.99864E+00 rms(broyden)= 0.99838E+00
rms(prec ) = 0.11842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
1.3112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3191.06190337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.24011159
PAW double counting = 2604.23698159 -2596.32583769
entropy T*S EENTRO = -0.05641774
eigenvalues EBANDS = -700.10343746
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.41199940 eV
energy without entropy = -106.35558166 energy(sigma->0) = -106.39319348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) : 0.1384219E+01 (-0.2124612E+00)
number of electron 50.9999941 magnetization
augmentation part 2.4776978 magnetization
Broyden mixing:
rms(total) = 0.45005E+00 rms(broyden)= 0.44997E+00
rms(prec ) = 0.54782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5194
1.1679 1.8709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3234.53495681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 168.97348330
PAW double counting = 3617.69078689 -3609.97373026
entropy T*S EENTRO = -0.05641787
eigenvalues EBANDS = -657.78544966
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.02778072 eV
energy without entropy = -104.97136285 energy(sigma->0) = -105.00897476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 747
total energy-change (2. order) : 0.3950549E+00 (-0.6566359E-01)
number of electron 50.9999941 magnetization
augmentation part 2.4966447 magnetization
Broyden mixing:
rms(total) = 0.11300E+00 rms(broyden)= 0.11296E+00
rms(prec ) = 0.17493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5185
2.2485 1.1535 1.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3259.94045691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.63449914
PAW double counting = 4271.25354367 -4263.54654974
entropy T*S EENTRO = -0.05641791
eigenvalues EBANDS = -633.63584777
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.63272583 eV
energy without entropy = -104.57630792 energy(sigma->0) = -104.61391986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 783
total energy-change (2. order) : 0.5660009E-01 (-0.8705548E-02)
number of electron 50.9999941 magnetization
augmentation part 2.4814281 magnetization
Broyden mixing:
rms(total) = 0.45963E-01 rms(broyden)= 0.45935E-01
rms(prec ) = 0.94212E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.2220 1.8430 1.0086 1.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3271.73253557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.22154683
PAW double counting = 4386.73675334 -4379.06205199
entropy T*S EENTRO = -0.05641791
eigenvalues EBANDS = -622.34192411
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.57612574 eV
energy without entropy = -104.51970783 energy(sigma->0) = -104.55731977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 711
total energy-change (2. order) : 0.8716707E-02 (-0.3331349E-02)
number of electron 50.9999941 magnetization
augmentation part 2.4767164 magnetization
Broyden mixing:
rms(total) = 0.31431E-01 rms(broyden)= 0.31419E-01
rms(prec ) = 0.66308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
2.1097 1.8384 0.9906 1.0674 1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3277.43570560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.39159650
PAW double counting = 4381.42994245 -4373.73510686
entropy T*S EENTRO = -0.05641791
eigenvalues EBANDS = -616.82022129
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.56740903 eV
energy without entropy = -104.51099112 energy(sigma->0) = -104.54860306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.1280606E-02 (-0.1810090E-02)
number of electron 50.9999941 magnetization
augmentation part 2.4835517 magnetization
Broyden mixing:
rms(total) = 0.18799E-01 rms(broyden)= 0.18789E-01
rms(prec ) = 0.47141E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
2.4942 2.4942 1.3676 1.0896 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3280.25769523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.40202535
PAW double counting = 4357.13225192 -4349.41987732
entropy T*S EENTRO = -0.05641791
eigenvalues EBANDS = -614.02748014
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.56868964 eV
energy without entropy = -104.51227173 energy(sigma->0) = -104.54988367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) : 0.3933855E-04 (-0.7975919E-03)
number of electron 50.9999941 magnetization
augmentation part 2.4823238 magnetization
Broyden mixing:
rms(total) = 0.17784E-01 rms(broyden)= 0.17781E-01
rms(prec ) = 0.29789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5872
3.2182 2.4427 1.4461 1.0081 1.0081 0.9936 0.9936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3286.14251672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.53385839
PAW double counting = 4346.38800464 -4338.67130325
entropy T*S EENTRO = -0.05641791
eigenvalues EBANDS = -608.27877912
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.56865030 eV
energy without entropy = -104.51223239 energy(sigma->0) = -104.54984433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 657
total energy-change (2. order) :-0.3443911E-02 (-0.5505773E-03)
number of electron 50.9999941 magnetization
augmentation part 2.4774686 magnetization
Broyden mixing:
rms(total) = 0.77847E-02 rms(broyden)= 0.77709E-02
rms(prec ) = 0.15976E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
3.9440 2.4386 1.9787 1.3866 1.0497 1.0497 0.9414 0.9414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3288.29191081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.56914736
PAW double counting = 4341.78712401 -4334.07394384
entropy T*S EENTRO = -0.05641792
eigenvalues EBANDS = -606.16459669
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.57209421 eV
energy without entropy = -104.51567629 energy(sigma->0) = -104.55328824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.7016046E-02 (-0.1360489E-03)
number of electron 50.9999941 magnetization
augmentation part 2.4783082 magnetization
Broyden mixing:
rms(total) = 0.38677E-02 rms(broyden)= 0.38654E-02
rms(prec ) = 0.85723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8029
4.8560 2.6411 2.3294 1.3966 1.0078 1.0078 1.0873 0.9499 0.9499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3288.92609920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.55274388
PAW double counting = 4348.20464672 -4340.48514935
entropy T*S EENTRO = -0.05641793
eigenvalues EBANDS = -605.52733806
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.57911026 eV
energy without entropy = -104.52269233 energy(sigma->0) = -104.56030428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3185581E-02 (-0.3106376E-04)
number of electron 50.9999941 magnetization
augmentation part 2.4776950 magnetization
Broyden mixing:
rms(total) = 0.39031E-02 rms(broyden)= 0.39026E-02
rms(prec ) = 0.63217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9098
5.7332 2.8157 2.0693 2.0693 1.4053 1.0385 1.0385 1.0912 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3289.55273838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.55948878
PAW double counting = 4351.43394851 -4343.71665304
entropy T*S EENTRO = -0.05641794
eigenvalues EBANDS = -604.90842746
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.58229584 eV
energy without entropy = -104.52587790 energy(sigma->0) = -104.56348986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3064414E-02 (-0.4865362E-04)
number of electron 50.9999941 magnetization
augmentation part 2.4780910 magnetization
Broyden mixing:
rms(total) = 0.17608E-02 rms(broyden)= 0.17591E-02
rms(prec ) = 0.29143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9506
6.3922 3.2301 2.3434 2.0285 1.0198 1.0198 1.2217 1.2217 1.1417 0.9188
0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3289.58232108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.54822762
PAW double counting = 4350.79310230 -4343.07721219
entropy T*S EENTRO = -0.05641793
eigenvalues EBANDS = -604.86924266
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.58536025 eV
energy without entropy = -104.52894232 energy(sigma->0) = -104.56655427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.7805690E-03 (-0.1177414E-04)
number of electron 50.9999941 magnetization
augmentation part 2.4783477 magnetization
Broyden mixing:
rms(total) = 0.12756E-02 rms(broyden)= 0.12748E-02
rms(prec ) = 0.18040E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9664
7.0823 3.2434 2.3228 2.2568 1.3073 1.3073 1.0249 1.0249 1.0908 1.0908
0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3289.52116224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.54583272
PAW double counting = 4351.90796076 -4344.19152317
entropy T*S EENTRO = -0.05641793
eigenvalues EBANDS = -604.92933464
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.58614082 eV
energy without entropy = -104.52972289 energy(sigma->0) = -104.56733484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.3326447E-03 (-0.2562828E-05)
number of electron 50.9999941 magnetization
augmentation part 2.4783377 magnetization
Broyden mixing:
rms(total) = 0.72518E-03 rms(broyden)= 0.72502E-03
rms(prec ) = 0.10745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0621
7.5667 4.1644 2.5396 2.2267 1.7372 1.2365 1.2365 0.9998 0.9998 1.1278
1.1278 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1345.49830440
-Hartree energ DENC = -3289.48632918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.54471170
PAW double counting = 4350.96205560 -4343.24530356
entropy T*S EENTRO = -0.05641793
eigenvalues EBANDS = -604.96369378
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.58647347 eV
energy without entropy = -104.53005554 energy(sigma->0) = -104.56766749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------