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 2024.08.19 01:54:33
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.430 0.427 0.479- 2 1.68 3 1.68 4 1.94
2 0.479 0.450 0.566- 12 1.02 1 1.68
3 0.361 0.363 0.476- 6 1.43 1 1.68
4 0.443 0.498 0.373- 8 1.08 10 1.08 9 1.08 1 1.94
5 0.354 0.505 0.600- 11 1.10 7 1.42
6 0.372 0.271 0.498- 15 1.09 14 1.09 16 1.11 3 1.43
7 0.343 0.531 0.510- 17 1.08 18 1.12 19 1.28 5 1.42
8 0.428 0.462 0.314- 4 1.08
9 0.421 0.564 0.364- 4 1.08
10 0.496 0.508 0.363- 4 1.08
11 0.367 0.438 0.622- 5 1.10
12 0.507 0.398 0.587- 2 1.02
13 0.470 0.613 0.540- 22 1.03
14 0.331 0.228 0.476- 6 1.09
15 0.417 0.252 0.464- 6 1.09
16 0.375 0.264 0.571- 6 1.11
17 0.335 0.601 0.500- 7 1.08
18 0.334 0.495 0.446- 7 1.12
19 0.315 0.462 0.543- 7 1.28
20 0.506 0.636 0.444- 22 1.01
21 0.550 0.639 0.534- 22 1.02
22 0.504 0.653 0.509- 20 1.01 21 1.02 13 1.03
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.429914130 0.426974360 0.478556530
0.478919850 0.450403280 0.566462010
0.360881650 0.362884690 0.476226930
0.443432260 0.498368810 0.372567260
0.354184070 0.505175260 0.599720030
0.371584310 0.271332650 0.497921680
0.343160780 0.530854780 0.510014500
0.428455220 0.461948790 0.314097600
0.420867000 0.563524340 0.364318270
0.496299360 0.508061400 0.363444220
0.367332540 0.437734140 0.622171680
0.507471950 0.398233470 0.587198080
0.469951070 0.612744520 0.540204240
0.330676780 0.228438010 0.476454240
0.417355880 0.252054470 0.463688930
0.375309160 0.264330490 0.571222150
0.334960960 0.601203840 0.500103410
0.333880570 0.494961600 0.445963100
0.314597970 0.461829110 0.543171840
0.505861240 0.636417210 0.443789790
0.550011630 0.639131070 0.534210870
0.503997300 0.653385420 0.508656430
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 1 k-points in 1st BZ
the following 1 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1.00000000 1 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 38
number of dos NEDOS = 301 number of ions NIONS = 22
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 14 1
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 = 3 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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 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 = 53 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 = 0.66E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 204.55 1380.34
Fermi-wavevector in a.u.,A,eV,Ry = 0.367729 0.694906 1.839838 0.135224
Thomas-Fermi vector in A = 1.293057
Write flags
LWAVE = T 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
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
perform sub-space diagonalisation
before 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 12
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.42991413 0.42697436 0.47855653
0.47891985 0.45040328 0.56646201
0.36088165 0.36288469 0.47622693
0.44343226 0.49836881 0.37256726
0.35418407 0.50517526 0.59972003
0.37158431 0.27133265 0.49792168
0.34316078 0.53085478 0.51001450
0.42845522 0.46194879 0.31409760
0.42086700 0.56352434 0.36431827
0.49629936 0.50806140 0.36344422
0.36733254 0.43773414 0.62217168
0.50747195 0.39823347 0.58719808
0.46995107 0.61274452 0.54020424
0.33067678 0.22843801 0.47645424
0.41735588 0.25205447 0.46368893
0.37530916 0.26433049 0.57122215
0.33496096 0.60120384 0.50010341
0.33388057 0.49496160 0.44596310
0.31459797 0.46182911 0.54317184
0.50586124 0.63641721 0.44378979
0.55001163 0.63913107 0.53421087
0.50399730 0.65338542 0.50865643
position of ions in cartesian coordinates (Angst):
8.59828260 6.40461540 7.17834795
9.57839700 6.75604920 8.49693015
7.21763300 5.44327035 7.14340395
8.86864520 7.47553215 5.58850890
7.08368140 7.57762890 8.99580045
7.43168620 4.06998975 7.46882520
6.86321560 7.96282170 7.65021750
8.56910440 6.92923185 4.71146400
8.41734000 8.45286510 5.46477405
9.92598720 7.62092100 5.45166330
7.34665080 6.56601210 9.33257520
10.14943900 5.97350205 8.80797120
9.39902140 9.19116780 8.10306360
6.61353560 3.42657015 7.14681360
8.34711760 3.78081705 6.95533395
7.50618320 3.96495735 8.56833225
6.69921920 9.01805760 7.50155115
6.67761140 7.42442400 6.68944650
6.29195940 6.92743665 8.14757760
10.11722480 9.54625815 6.65684685
11.00023260 9.58696605 8.01316305
10.07994600 9.80078130 7.62984645
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.874 (default was 0.699)
energy cutoff for augmentation 1600.0
for species 4 augmentation radius 0.650 (default was 0.520)
energy cutoff for augmentation 1600.0
for species 5 augmentation radius 0.886 (default was 0.709)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 423956. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3413. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 67. kBytes
HF : 23. kBytes
wavefun : 74823. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 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 2537
Maximum index for augmentation-charges 2243 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 90
total energy-change (2. order) : 0.5258532E+03 (-0.7109456E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4677.85971424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.84895770
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = 0.00556401
eigenvalues EBANDS = 124.94650241
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 525.85320428 eV
energy without entropy = 525.84764026 energy(sigma->0) = 525.85134960
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3596691E+03 (-0.3349488E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4677.85971424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.84895770
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.06291119
eigenvalues EBANDS = -234.65408348
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 166.18414318 eV
energy without entropy = 166.24705438 energy(sigma->0) = 166.20511358
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3739030E+03 (-0.3481010E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4677.85971424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.84895770
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.04318158
eigenvalues EBANDS = -608.57677912
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -207.71882285 eV
energy without entropy = -207.67564127 energy(sigma->0) = -207.70442899
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1868373E+03 (-0.1835683E+03)
number of electron 51.0000000 magnetization
augmentation part 51.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4677.85971424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.84895770
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.05630650
eigenvalues EBANDS = -795.40091056
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -394.55607920 eV
energy without entropy = -394.49977270 energy(sigma->0) = -394.53731037
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2673638E+03 (-0.5385370E+02)
number of electron 50.9999970 magnetization
augmentation part 2.5182678 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4677.85971424
-exchange EXHF = 116.76224094
-V(xc)+E(xc) XCENC = 116.00945737
PAW double counting = 1479.12216159 -1469.61099418
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -912.56051738
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -127.19229164 eV
energy without entropy = -127.13587269 energy(sigma->0) = -127.17348532
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.2984338E+02 (-0.5425191E+02)
number of electron 50.9999973 magnetization
augmentation part 1.9552474 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4950.51434162
-exchange EXHF = 126.18216736
-V(xc)+E(xc) XCENC = 130.76778461
PAW double counting = 5184.75561768 -5177.93292176
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -631.55229382
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -97.34891330 eV
energy without entropy = -97.29249434 energy(sigma->0) = -97.33010698
exchange ACFDT corr. = -0.07365055 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2217494E+02 (-0.1105494E+02)
number of electron 50.9999974 magnetization
augmentation part 1.8416399 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4742.39224153
-exchange EXHF = 114.91352890
-V(xc)+E(xc) XCENC = 120.40143031
PAW double counting = 5247.25835632 -5238.90869822
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -841.74130025
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -119.52385021 eV
energy without entropy = -119.46743126 energy(sigma->0) = -119.50504389
exchange ACFDT corr. = -0.10761237 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4975952E+01 (-0.5176308E+01)
number of electron 50.9999974 magnetization
augmentation part 1.9115193 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4811.61330116
-exchange EXHF = 116.24996919
-V(xc)+E(xc) XCENC = 121.45579533
PAW double counting = 5127.40314561 -5118.60532649
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -780.33515916
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -124.49980242 eV
energy without entropy = -124.44338346 energy(sigma->0) = -124.48099610
exchange ACFDT corr. = -0.16202486 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2141890E+01 (-0.1793704E+01)
number of electron 50.9999973 magnetization
augmentation part 1.9472041 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4899.04171159
-exchange EXHF = 119.64744065
-V(xc)+E(xc) XCENC = 124.45769480
PAW double counting = 4934.83664092 -4926.11710135
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -701.36973031
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -126.64169263 eV
energy without entropy = -126.58527367 energy(sigma->0) = -126.62288631
exchange ACFDT corr. = -0.20653601 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9985237E+00 (-0.9527962E+00)
number of electron 50.9999973 magnetization
augmentation part 1.9384002 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4904.47016972
-exchange EXHF = 120.21829410
-V(xc)+E(xc) XCENC = 124.93751566
PAW double counting = 4761.94350898 -4753.33491007
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -697.87952949
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -127.64021628 eV
energy without entropy = -127.58379732 energy(sigma->0) = -127.62140996
exchange ACFDT corr. = -0.23232229 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4938491E+00 (-0.3594166E+00)
number of electron 50.9999973 magnetization
augmentation part 1.9384651 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4883.43379040
-exchange EXHF = 119.53783444
-V(xc)+E(xc) XCENC = 124.32427739
PAW double counting = 4640.51946328 -4631.90547464
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -718.12144970
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.13406537 eV
energy without entropy = -128.07764641 energy(sigma->0) = -128.11525905
exchange ACFDT corr. = -0.25181939 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2287653E+00 (-0.1734998E+00)
number of electron 50.9999973 magnetization
augmentation part 1.9433657 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4885.63738738
-exchange EXHF = 119.49225800
-V(xc)+E(xc) XCENC = 124.31014409
PAW double counting = 4590.32265572 -4581.70761802
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -716.08795737
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.36283070 eV
energy without entropy = -128.30641174 energy(sigma->0) = -128.34402438
exchange ACFDT corr. = -0.27101625 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1071864E+00 (-0.7056689E-01)
number of electron 50.9999973 magnetization
augmentation part 1.9434375 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4894.93326654
-exchange EXHF = 119.69850889
-V(xc)+E(xc) XCENC = 124.52225891
PAW double counting = 4578.08121020 -4569.48258487
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -707.30121796
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.47001712 eV
energy without entropy = -128.41359816 energy(sigma->0) = -128.45121080
exchange ACFDT corr. = -0.28561175 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4990590E-01 (-0.4064370E-01)
number of electron 50.9999973 magnetization
augmentation part 1.9412293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4897.51883322
-exchange EXHF = 119.73401154
-V(xc)+E(xc) XCENC = 124.56768347
PAW double counting = 4577.09687850 -4568.50556577
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -704.83917181
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.51992302 eV
energy without entropy = -128.46350406 energy(sigma->0) = -128.50111670
exchange ACFDT corr. = -0.29345838 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2873415E-01 (-0.1826439E-01)
number of electron 50.9999973 magnetization
augmentation part 1.9414820 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4895.69189272
-exchange EXHF = 119.66595843
-V(xc)+E(xc) XCENC = 124.50999090
PAW double counting = 4580.20963590 -4571.61423447
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -706.57318946
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.54865717 eV
energy without entropy = -128.49223821 energy(sigma->0) = -128.52985085
exchange ACFDT corr. = -0.29699307 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1387388E-01 (-0.9709404E-02)
number of electron 50.9999973 magnetization
augmentation part 1.9428349 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4895.21636415
-exchange EXHF = 119.65570982
-V(xc)+E(xc) XCENC = 124.50239914
PAW double counting = 4586.80908401 -4578.21247155
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -707.04596256
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.56253104 eV
energy without entropy = -128.50611208 energy(sigma->0) = -128.54372472
exchange ACFDT corr. = -0.29948758 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7644451E-02 (-0.4949683E-02)
number of electron 50.9999973 magnetization
augmentation part 1.9435165 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4896.03964143
-exchange EXHF = 119.68161734
-V(xc)+E(xc) XCENC = 124.52791753
PAW double counting = 4594.33692231 -4585.74298266
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -706.27908285
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.57017549 eV
energy without entropy = -128.51375653 energy(sigma->0) = -128.55136917
exchange ACFDT corr. = -0.30184217 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4031637E-02 (-0.2706141E-02)
number of electron 50.9999973 magnetization
augmentation part 1.9435824 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4896.58803133
-exchange EXHF = 119.69401835
-V(xc)+E(xc) XCENC = 124.54088302
PAW double counting = 4600.41822450 -4591.82661801
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -705.75775792
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.57420713 eV
energy without entropy = -128.51778817 energy(sigma->0) = -128.55540081
exchange ACFDT corr. = -0.30363732 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2243893E-02 (-0.1441634E-02)
number of electron 50.9999973 magnetization
augmentation part 1.9436674 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4896.59459947
-exchange EXHF = 119.68979536
-V(xc)+E(xc) XCENC = 124.53802780
PAW double counting = 4604.64220412 -4596.05148438
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -705.74546871
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.57645102 eV
energy without entropy = -128.52003206 energy(sigma->0) = -128.55764470
exchange ACFDT corr. = -0.30480083 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1202674E-02 (-0.7445656E-03)
number of electron 50.9999973 magnetization
augmentation part 1.9439236 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4896.52607828
-exchange EXHF = 119.68599971
-V(xc)+E(xc) XCENC = 124.53504476
PAW double counting = 4607.38951987 -4598.79922438
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -705.80798963
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.57765370 eV
energy without entropy = -128.52123474 energy(sigma->0) = -128.55884738
exchange ACFDT corr. = -0.30567769 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6306809E-03 (-0.3737770E-03)
number of electron 50.9999973 magnetization
augmentation part 1.9441461 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4896.60144689
-exchange EXHF = 119.68815289
-V(xc)+E(xc) XCENC = 124.53733153
PAW double counting = 4609.18240864 -4600.59284980
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -705.73695499
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.57828438 eV
energy without entropy = -128.52186542 energy(sigma->0) = -128.55947806
exchange ACFDT corr. = -0.30643733 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3187297E-03 (-0.1873231E-03)
number of electron 50.9999973 magnetization
augmentation part 1.9442605 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4896.69869936
-exchange EXHF = 119.69106455
-V(xc)+E(xc) XCENC = 124.54025734
PAW double counting = 4610.36593817 -4601.77709268
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -705.64514538
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.57860311 eV
energy without entropy = -128.52218415 energy(sigma->0) = -128.55979679
exchange ACFDT corr. = -0.30701031 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1612792E-03 (-0.9780064E-04)
number of electron 50.9999973 magnetization
augmentation part 1.9443087 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.05004386
-Hartree energ DENC = -4896.74016491
-exchange EXHF = 119.69207170
-V(xc)+E(xc) XCENC = 124.54138237
PAW double counting = 4611.15856720 -4602.57014569
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -705.60554931
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.57876439 eV
energy without entropy = -128.52234543 energy(sigma->0) = -128.55995807
exchange ACFDT corr. = -0.30739598 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------