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 0.610 0.654 0.460- 4 1.65 3 1.66 2 1.67
2 0.625 0.662 0.295- 17 1.43 1 1.67
3 0.696 0.784 0.518- 18 1.44 1 1.66
4 0.454 0.665 0.514- 19 1.44 1 1.65
5 0.595 0.365 0.473- 20 1.03
6 0.557 0.633 0.104- 17 1.10
7 0.438 0.586 0.231- 17 1.10
8 0.581 0.482 0.196- 17 1.10
9 0.847 0.920 0.504- 18 1.11
10 0.836 0.810 0.361- 18 1.11
11 0.902 0.749 0.520- 18 1.11
12 0.426 0.842 0.624- 19 1.10
13 0.278 0.761 0.562- 19 1.10
14 0.385 0.854 0.449- 19 1.11
15 0.441 0.334 0.511- 20 1.02
16 0.554 0.216 0.526- 20 1.03
17 0.545 0.586 0.203- 6 1.10 8 1.10 7 1.10 2 1.43
18 0.828 0.816 0.472- 9 1.11 11 1.11 10 1.11 3 1.44
19 0.383 0.788 0.539- 13 1.10 12 1.10 14 1.11 4 1.44
20 0.522 0.293 0.466- 15 1.02 16 1.03 5 1.03
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)
0.609553750 0.654135020 0.460301730
0.624543620 0.661790870 0.294516410
0.695698320 0.784052210 0.518468050
0.453667810 0.665463420 0.513981160
0.594759980 0.364930300 0.472977380
0.556681380 0.633348050 0.104216750
0.438396090 0.585558110 0.230815660
0.581370420 0.481775690 0.196294070
0.847457620 0.920396530 0.504442970
0.836246040 0.809999940 0.361096680
0.901561870 0.749072820 0.520350120
0.426471570 0.841939370 0.624201230
0.278113350 0.761362190 0.561620670
0.384992180 0.853511990 0.449411600
0.440791130 0.334164680 0.511356610
0.554053000 0.216346620 0.525857710
0.545171960 0.585629380 0.202506360
0.828234250 0.816447170 0.471625680
0.382611260 0.787926370 0.538539800
0.521923570 0.292798060 0.465517790
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)
0.60955375 0.65413502 0.46030173
0.62454362 0.66179087 0.29451641
0.69569832 0.78405221 0.51846805
0.45366781 0.66546342 0.51398116
0.59475998 0.36493030 0.47297738
0.55668138 0.63334805 0.10421675
0.43839609 0.58555811 0.23081566
0.58137042 0.48177569 0.19629407
0.84745762 0.92039653 0.50444297
0.83624604 0.80999994 0.36109668
0.90156187 0.74907282 0.52035012
0.42647157 0.84193937 0.62420123
0.27811335 0.76136219 0.56162067
0.38499218 0.85351199 0.44941160
0.44079113 0.33416468 0.51135661
0.55405300 0.21634662 0.52585771
0.54517196 0.58562938 0.20250636
0.82823425 0.81644717 0.47162568
0.38261126 0.78792637 0.53853980
0.52192357 0.29279806 0.46551779
position of ions in cartesian coordinates (Angst):
6.09553750 6.54135020 4.60301730
6.24543620 6.61790870 2.94516410
6.95698320 7.84052210 5.18468050
4.53667810 6.65463420 5.13981160
5.94759980 3.64930300 4.72977380
5.56681380 6.33348050 1.04216750
4.38396090 5.85558110 2.30815660
5.81370420 4.81775690 1.96294070
8.47457620 9.20396530 5.04442970
8.36246040 8.09999940 3.61096680
9.01561870 7.49072820 5.20350120
4.26471570 8.41939370 6.24201230
2.78113350 7.61362190 5.61620670
3.84992180 8.53511990 4.49411600
4.40791130 3.34164680 5.11356610
5.54053000 2.16346620 5.25857710
5.45171960 5.85629380 2.02506360
8.28234250 8.16447170 4.71625680
3.82611260 7.87926370 5.38539800
5.21923570 2.92798060 4.65517790
--------------------------------------------------------------------------------------------------------
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 105033. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2083. 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 2271
Maximum index for augmentation-charges 1350 (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) : 0.3755176E+03 (-0.1497731E+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 = 1251.06252220
-Hartree energ DENC = -2987.66228936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.29302726
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = 0.00415819
eigenvalues EBANDS = -322.53151002
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.51764245 eV
energy without entropy = 375.51348426 energy(sigma->0) = 375.51625639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.3889957E+03 (-0.3739610E+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 = 1251.06252220
-Hartree energ DENC = -2987.66228936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.29302726
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.00070686
eigenvalues EBANDS = -711.52232184
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.47803441 eV
energy without entropy = -13.47732756 energy(sigma->0) = -13.47779879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9912830E+02 (-0.9868085E+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 = 1251.06252220
-Hartree energ DENC = -2987.66228936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.29302726
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05150535
eigenvalues EBANDS = -810.59982147
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.60633253 eV
energy without entropy = -112.55482719 energy(sigma->0) = -112.58916408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 738
total energy-change (2. order) :-0.4651724E+01 (-0.4637098E+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 = 1251.06252220
-Hartree energ DENC = -2987.66228936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.29302726
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05637487
eigenvalues EBANDS = -815.24667553
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.25805612 eV
energy without entropy = -117.20168125 energy(sigma->0) = -117.23926450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.1169485E+00 (-0.1168736E+00)
number of electron 50.9999864 magnetization
augmentation part 2.9914623 magnetization
Broyden mixing:
rms(total) = 0.20090E+01 rms(broyden)= 0.20068E+01
rms(prec ) = 0.26175E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -2987.66228936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 160.29302726
PAW double counting = 1683.87943027 -1674.68789537
entropy T*S EENTRO = -0.05641539
eigenvalues EBANDS = -815.36358351
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.37500462 eV
energy without entropy = -117.31858923 energy(sigma->0) = -117.35619949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.1008430E+02 (-0.3080858E+01)
number of electron 50.9999882 magnetization
augmentation part 2.5272699 magnetization
Broyden mixing:
rms(total) = 0.98303E+00 rms(broyden)= 0.98267E+00
rms(prec ) = 0.11622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
1.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3101.00233038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 166.73393560
PAW double counting = 2583.19759444 -2575.32691756
entropy T*S EENTRO = -0.05640279
eigenvalues EBANDS = -697.05930456
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29070377 eV
energy without entropy = -107.23430098 energy(sigma->0) = -107.27190284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 774
total energy-change (2. order) : 0.1211139E+01 (-0.2262760E+00)
number of electron 50.9999883 magnetization
augmentation part 2.4873988 magnetization
Broyden mixing:
rms(total) = 0.49637E+00 rms(broyden)= 0.49631E+00
rms(prec ) = 0.59409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5408
1.1493 1.9324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3139.12270934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 169.10147497
PAW double counting = 3456.63990523 -3448.88683226
entropy T*S EENTRO = -0.05640892
eigenvalues EBANDS = -659.97771603
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.07956486 eV
energy without entropy = -106.02315594 energy(sigma->0) = -106.06076189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.4389969E+00 (-0.8265156E-01)
number of electron 50.9999881 magnetization
augmentation part 2.5113913 magnetization
Broyden mixing:
rms(total) = 0.10702E+00 rms(broyden)= 0.10697E+00
rms(prec ) = 0.16992E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4926
2.2615 1.1081 1.1081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3166.06982273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.88945759
PAW double counting = 4167.18380139 -4159.47341692
entropy T*S EENTRO = -0.05640781
eigenvalues EBANDS = -634.33690098
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.64056797 eV
energy without entropy = -105.58416016 energy(sigma->0) = -105.62176537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 774
total energy-change (2. order) : 0.5104219E-01 (-0.1055679E-01)
number of electron 50.9999882 magnetization
augmentation part 2.4914041 magnetization
Broyden mixing:
rms(total) = 0.48232E-01 rms(broyden)= 0.48198E-01
rms(prec ) = 0.95981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.1849 1.7972 1.0033 1.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3177.10786803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.44254667
PAW double counting = 4283.95754589 -4276.28881763
entropy T*S EENTRO = -0.05640514
eigenvalues EBANDS = -623.75924902
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.58952579 eV
energy without entropy = -105.53312065 energy(sigma->0) = -105.57072407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7452788E-02 (-0.3923539E-02)
number of electron 50.9999882 magnetization
augmentation part 2.4874819 magnetization
Broyden mixing:
rms(total) = 0.31087E-01 rms(broyden)= 0.31072E-01
rms(prec ) = 0.66671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4068
2.1815 1.5762 0.9935 1.1413 1.1413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3182.06233581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.58809621
PAW double counting = 4282.79833177 -4275.11045180
entropy T*S EENTRO = -0.05640417
eigenvalues EBANDS = -618.96203069
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.58207300 eV
energy without entropy = -105.52566883 energy(sigma->0) = -105.56327161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8192935E-04 (-0.1297145E-02)
number of electron 50.9999882 magnetization
augmentation part 2.4934925 magnetization
Broyden mixing:
rms(total) = 0.16642E-01 rms(broyden)= 0.16635E-01
rms(prec ) = 0.48560E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
2.3889 2.3889 1.1647 1.1647 0.9872 0.9872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3184.33005535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.61129187
PAW double counting = 4270.07064171 -4262.36852168
entropy T*S EENTRO = -0.05640456
eigenvalues EBANDS = -616.73182841
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.58215493 eV
energy without entropy = -105.52575037 energy(sigma->0) = -105.56335341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.1624587E-02 (-0.7688085E-03)
number of electron 50.9999882 magnetization
augmentation part 2.4926412 magnetization
Broyden mixing:
rms(total) = 0.12666E-01 rms(broyden)= 0.12663E-01
rms(prec ) = 0.27087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5614
3.0901 2.4423 1.2385 1.0066 1.0066 1.0728 1.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3190.17047391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.73990692
PAW double counting = 4256.64247164 -4248.93375051
entropy T*S EENTRO = -0.05640464
eigenvalues EBANDS = -611.02825051
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.58377952 eV
energy without entropy = -105.52737488 energy(sigma->0) = -105.56497797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3859579E-02 (-0.4679172E-03)
number of electron 50.9999882 magnetization
augmentation part 2.4884065 magnetization
Broyden mixing:
rms(total) = 0.79224E-02 rms(broyden)= 0.79123E-02
rms(prec ) = 0.16620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6503
3.7359 2.4400 1.7525 1.0619 1.0619 1.2642 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3192.62494049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.77834945
PAW double counting = 4248.15133457 -4240.44462012
entropy T*S EENTRO = -0.05640423
eigenvalues EBANDS = -608.61407976
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.58763910 eV
energy without entropy = -105.53123487 energy(sigma->0) = -105.56883769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5745489E-02 (-0.1229281E-03)
number of electron 50.9999882 magnetization
augmentation part 2.4902180 magnetization
Broyden mixing:
rms(total) = 0.38654E-02 rms(broyden)= 0.38638E-02
rms(prec ) = 0.89603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8113
4.9405 2.5978 2.3583 1.0288 1.0288 1.3241 1.1409 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3193.27164988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.75892462
PAW double counting = 4248.64253098 -4240.92935545
entropy T*S EENTRO = -0.05640368
eigenvalues EBANDS = -607.96015266
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.59338458 eV
energy without entropy = -105.53698090 energy(sigma->0) = -105.57458336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.3782566E-02 (-0.4283547E-04)
number of electron 50.9999882 magnetization
augmentation part 2.4896363 magnetization
Broyden mixing:
rms(total) = 0.21642E-02 rms(broyden)= 0.21637E-02
rms(prec ) = 0.47060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
6.1353 2.8662 2.2083 1.8557 1.0474 1.0474 1.1721 1.1721 0.9350 0.9350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3193.93909524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.76338863
PAW double counting = 4251.84664876 -4244.13480561
entropy T*S EENTRO = -0.05640299
eigenvalues EBANDS = -607.29962218
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.59716715 eV
energy without entropy = -105.54076416 energy(sigma->0) = -105.57836615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 684
total energy-change (2. order) :-0.2714958E-02 (-0.3312308E-04)
number of electron 50.9999882 magnetization
augmentation part 2.4892580 magnetization
Broyden mixing:
rms(total) = 0.18632E-02 rms(broyden)= 0.18627E-02
rms(prec ) = 0.29099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
6.8459 3.3370 2.3305 2.3305 1.3275 1.0244 1.0244 1.1087 1.0044 0.9092
0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3193.96975833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.75587968
PAW double counting = 4251.56009755 -4243.84919958
entropy T*S EENTRO = -0.05640256
eigenvalues EBANDS = -607.26322034
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.59988211 eV
energy without entropy = -105.54347955 energy(sigma->0) = -105.58108125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 702
total energy-change (2. order) :-0.9374329E-03 (-0.1223348E-04)
number of electron 50.9999882 magnetization
augmentation part 2.4896591 magnetization
Broyden mixing:
rms(total) = 0.69587E-03 rms(broyden)= 0.69523E-03
rms(prec ) = 0.12101E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0372
7.3609 3.6081 2.3536 2.3195 1.5268 1.0320 1.0320 1.2008 1.2008 0.9664
0.9225 0.9225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3193.94041624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.75342394
PAW double counting = 4252.60734565 -4244.89620699
entropy T*S EENTRO = -0.05640247
eigenvalues EBANDS = -607.29128491
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.60081954 eV
energy without entropy = -105.54441707 energy(sigma->0) = -105.58201872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 567
total energy-change (2. order) :-0.2874029E-03 (-0.3072291E-05)
number of electron 50.9999882 magnetization
augmentation part 2.4897151 magnetization
Broyden mixing:
rms(total) = 0.70320E-03 rms(broyden)= 0.70293E-03
rms(prec ) = 0.98020E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0909
7.6670 4.2756 2.6774 2.3151 1.8490 1.0124 1.0124 1.2606 1.1114 0.9411
0.9411 1.0593 1.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.70459894
Ewald energy TEWEN = 1251.06252220
-Hartree energ DENC = -3193.90852638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.75244613
PAW double counting = 4252.31095828 -4244.59964352
entropy T*S EENTRO = -0.05640249
eigenvalues EBANDS = -607.32266046
atomic energy EATOM = 2255.45560034
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.60110695 eV
energy without entropy = -105.54470446 energy(sigma->0) = -105.58230612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------