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 03:05:49
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 0.389 0.456 0.492- 3 1.65 2 1.66 7 1.86 5 1.87
2 0.469 0.474 0.519- 4 1.41 1 1.66
3 0.376 0.348 0.487- 6 1.41 1 1.65
4 0.517 0.459 0.452- 10 1.09 9 1.10 8 1.10 2 1.41
5 0.342 0.519 0.579- 11 1.09 12 1.09 13 1.10 1 1.87
6 0.376 0.288 0.559- 14 1.09 16 1.10 15 1.10 3 1.41
7 0.370 0.492 0.376- 17 1.09 18 1.09 19 1.10 1 1.86
8 0.519 0.389 0.431- 4 1.10
9 0.505 0.499 0.393- 4 1.10
10 0.566 0.479 0.477- 4 1.09
11 0.288 0.506 0.582- 5 1.09
12 0.363 0.509 0.646- 5 1.09
13 0.349 0.590 0.562- 5 1.10
14 0.363 0.223 0.534- 6 1.09
15 0.425 0.284 0.593- 6 1.10
16 0.338 0.308 0.608- 6 1.10
17 0.377 0.563 0.364- 7 1.09
18 0.399 0.454 0.327- 7 1.09
19 0.317 0.476 0.364- 7 1.10
20 0.511 0.632 0.429- 22 1.03
21 0.501 0.651 0.533- 22 1.03
22 0.478 0.661 0.473- 20 1.03 21 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)
0.389375410 0.456276300 0.491957510
0.469002770 0.473977720 0.518959400
0.376455530 0.347980960 0.486972080
0.517138070 0.458774160 0.451707280
0.342131010 0.518892100 0.579146580
0.375949930 0.288495800 0.559485610
0.369613150 0.491982080 0.375987810
0.519460480 0.388661280 0.431008200
0.505356940 0.498782210 0.392622490
0.566042660 0.478821870 0.477176150
0.288342510 0.505913780 0.582487900
0.362965520 0.509482830 0.645969370
0.348787980 0.589557230 0.562053490
0.363264360 0.222510240 0.533882150
0.424676680 0.284221320 0.593003300
0.338091420 0.308144570 0.608454610
0.376997080 0.563139490 0.363555000
0.398891940 0.454440700 0.327128520
0.316965250 0.476007840 0.363653950
0.510832370 0.631620600 0.429073820
0.500643680 0.651004710 0.533314320
0.478120980 0.661303990 0.472564260
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)
0.38937541 0.45627630 0.49195751
0.46900277 0.47397772 0.51895940
0.37645553 0.34798096 0.48697208
0.51713807 0.45877416 0.45170728
0.34213101 0.51889210 0.57914658
0.37594993 0.28849580 0.55948561
0.36961315 0.49198208 0.37598781
0.51946048 0.38866128 0.43100820
0.50535694 0.49878221 0.39262249
0.56604266 0.47882187 0.47717615
0.28834251 0.50591378 0.58248790
0.36296552 0.50948283 0.64596937
0.34878798 0.58955723 0.56205349
0.36326436 0.22251024 0.53388215
0.42467668 0.28422132 0.59300330
0.33809142 0.30814457 0.60845461
0.37699708 0.56313949 0.36355500
0.39889194 0.45444070 0.32712852
0.31696525 0.47600784 0.36365395
0.51083237 0.63162060 0.42907382
0.50064368 0.65100471 0.53331432
0.47812098 0.66130399 0.47256426
position of ions in cartesian coordinates (Angst):
7.78750820 6.84414450 7.37936265
9.38005540 7.10966580 7.78439100
7.52911060 5.21971440 7.30458120
10.34276140 6.88161240 6.77560920
6.84262020 7.78338150 8.68719870
7.51899860 4.32743700 8.39228415
7.39226300 7.37973120 5.63981715
10.38920960 5.82991920 6.46512300
10.10713880 7.48173315 5.88933735
11.32085320 7.18232805 7.15764225
5.76685020 7.58870670 8.73731850
7.25931040 7.64224245 9.68954055
6.97575960 8.84335845 8.43080235
7.26528720 3.33765360 8.00823225
8.49353360 4.26331980 8.89504950
6.76182840 4.62216855 9.12681915
7.53994160 8.44709235 5.45332500
7.97783880 6.81661050 4.90692780
6.33930500 7.14011760 5.45480925
10.21664740 9.47430900 6.43610730
10.01287360 9.76507065 7.99971480
9.56241960 9.91955985 7.08846390
--------------------------------------------------------------------------------------------------------
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 423958. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3415. 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 2263 (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 : 106
total energy-change (2. order) : 0.4920057E+03 (-0.7535863E+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 = 3247.43665738
-Hartree energ DENC = -4680.14662269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.48879565
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.02410889
eigenvalues EBANDS = 93.38913344
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 492.00570542 eV
energy without entropy = 492.02981431 energy(sigma->0) = 492.01374172
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3753533E+03 (-0.3395535E+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 = 3247.43665738
-Hartree energ DENC = -4680.14662269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.48879565
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = 0.02783691
eigenvalues EBANDS = -282.01611516
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = 116.65240262 eV
energy without entropy = 116.62456571 energy(sigma->0) = 116.64312365
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3631937E+03 (-0.3436261E+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 = 3247.43665738
-Hartree energ DENC = -4680.14662269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.48879565
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.05328881
eigenvalues EBANDS = -645.12867594
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -246.54128388 eV
energy without entropy = -246.48799507 energy(sigma->0) = -246.52352094
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1725982E+03 (-0.1688608E+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 = 3247.43665738
-Hartree energ DENC = -4680.14662269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.48879565
PAW double counting = 1450.12005463 -1743.20965345
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -817.72374960
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -419.13948769 eV
energy without entropy = -419.08306873 energy(sigma->0) = -419.12068137
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2773421E+03 (-0.4376134E+02)
number of electron 50.9999997 magnetization
augmentation part 2.5024354 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4680.14662269
-exchange EXHF = 121.14374559
-V(xc)+E(xc) XCENC = 115.72866213
PAW double counting = 1479.12216159 -1469.61099418
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -929.36606245
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -141.79742224 eV
energy without entropy = -141.74100328 energy(sigma->0) = -141.77861592
exchange ACFDT corr. = 0.00000000 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) : 0.3012371E+02 (-0.4250259E+02)
number of electron 51.0000000 magnetization
augmentation part 2.0258894 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -5102.60338459
-exchange EXHF = 128.58873553
-V(xc)+E(xc) XCENC = 132.77002371
PAW double counting = 6044.03580926 -6037.38759474
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -498.40898607
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -111.67370912 eV
energy without entropy = -111.61729016 energy(sigma->0) = -111.65490280
exchange ACFDT corr. = -0.78923706 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1718964E+02 (-0.6346766E+01)
number of electron 50.9999999 magnetization
augmentation part 1.9085274 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4817.06582609
-exchange EXHF = 116.84226959
-V(xc)+E(xc) XCENC = 121.88969980
PAW double counting = 6013.95620930 -6005.79387722
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -780.02350904
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -128.86334589 eV
energy without entropy = -128.80692693 energy(sigma->0) = -128.84453957
exchange ACFDT corr. = -0.71737955 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2656484E+01 (-0.4083565E+01)
number of electron 50.9999999 magnetization
augmentation part 1.9539940 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4849.88380960
-exchange EXHF = 117.43024386
-V(xc)+E(xc) XCENC = 122.21549773
PAW double counting = 5788.83317538 -5780.21186154
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -751.23476322
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -131.51982963 eV
energy without entropy = -131.46341067 energy(sigma->0) = -131.50102331
exchange ACFDT corr. = -0.73910204 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1618251E+01 (-0.9880341E+00)
number of electron 50.9999999 magnetization
augmentation part 1.9855600 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4934.81103408
-exchange EXHF = 120.71164200
-V(xc)+E(xc) XCENC = 125.11731964
PAW double counting = 5550.50234308 -5541.94044091
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -674.04959823
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -133.13808072 eV
energy without entropy = -133.08166176 energy(sigma->0) = -133.11927440
exchange ACFDT corr. = -0.77381410 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4735871E+00 (-0.7156519E+00)
number of electron 50.9999999 magnetization
augmentation part 1.9781361 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4946.94440155
-exchange EXHF = 121.52037895
-V(xc)+E(xc) XCENC = 125.82469858
PAW double counting = 5371.72234523 -5363.26032537
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -663.80605146
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -133.61166786 eV
energy without entropy = -133.55524890 energy(sigma->0) = -133.59286154
exchange ACFDT corr. = -0.78806447 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3503711E+00 (-0.1776340E+00)
number of electron 50.9999999 magnetization
augmentation part 1.9741649 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4920.43504856
-exchange EXHF = 120.77247126
-V(xc)+E(xc) XCENC = 125.13542927
PAW double counting = 5247.05828970 -5238.57818451
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -689.24668386
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -133.96203892 eV
energy without entropy = -133.90561996 energy(sigma->0) = -133.94323260
exchange ACFDT corr. = -0.78748450 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8058350E-01 (-0.8850337E-01)
number of electron 51.0000000 magnetization
augmentation part 1.9776575 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4913.57199216
-exchange EXHF = 120.50289350
-V(xc)+E(xc) XCENC = 124.89505588
PAW double counting = 5185.60403262 -5177.10315294
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -695.70114710
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.04262242 eV
energy without entropy = -133.98620346 energy(sigma->0) = -134.02381610
exchange ACFDT corr. = -0.78814336 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4716236E-01 (-0.3149922E-01)
number of electron 51.0000000 magnetization
augmentation part 1.9785935 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4920.71416059
-exchange EXHF = 120.67208514
-V(xc)+E(xc) XCENC = 125.05781503
PAW double counting = 5168.57927600 -5160.08785554
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -688.92863260
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.08978478 eV
energy without entropy = -134.03336583 energy(sigma->0) = -134.07097846
exchange ACFDT corr. = -0.79038889 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1686894E-01 (-0.1608904E-01)
number of electron 51.0000000 magnetization
augmentation part 1.9762773 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4924.22193793
-exchange EXHF = 120.75761992
-V(xc)+E(xc) XCENC = 125.14180154
PAW double counting = 5168.10702908 -5159.62414595
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -685.59870816
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.10665373 eV
energy without entropy = -134.05023477 energy(sigma->0) = -134.08784741
exchange ACFDT corr. = -0.79062354 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.9372091E-02 (-0.6214748E-02)
number of electron 51.0000000 magnetization
augmentation part 1.9749374 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4922.48619867
-exchange EXHF = 120.70203822
-V(xc)+E(xc) XCENC = 125.09278192
PAW double counting = 5171.47510435 -5162.98892142
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -687.24251798
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.11602582 eV
energy without entropy = -134.05960686 energy(sigma->0) = -134.09721950
exchange ACFDT corr. = -0.78918084 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3449877E-02 (-0.2440888E-02)
number of electron 51.0000000 magnetization
augmentation part 1.9753469 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4920.77059813
-exchange EXHF = 120.65724568
-V(xc)+E(xc) XCENC = 125.05129172
PAW double counting = 5175.60618609 -5167.11441812
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -688.88087071
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.11947569 eV
energy without entropy = -134.06305674 energy(sigma->0) = -134.10066937
exchange ACFDT corr. = -0.78845136 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1564530E-02 (-0.1178710E-02)
number of electron 51.0000000 magnetization
augmentation part 1.9757970 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4920.91012360
-exchange EXHF = 120.66548956
-V(xc)+E(xc) XCENC = 125.05863106
PAW double counting = 5180.10621478 -5171.61370336
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -688.75923645
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.12104022 eV
energy without entropy = -134.06462127 energy(sigma->0) = -134.10223391
exchange ACFDT corr. = -0.78875167 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8101552E-03 (-0.5969313E-03)
number of electron 51.0000000 magnetization
augmentation part 1.9757379 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4921.40084255
-exchange EXHF = 120.67907563
-V(xc)+E(xc) XCENC = 125.07145762
PAW double counting = 5183.93311110 -5175.44148707
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -688.29485289
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.12185038 eV
energy without entropy = -134.06543142 energy(sigma->0) = -134.10304406
exchange ACFDT corr. = -0.78909748 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.4335878E-03 (-0.3121699E-03)
number of electron 51.0000000 magnetization
augmentation part 1.9755453 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4921.46097707
-exchange EXHF = 120.67788849
-V(xc)+E(xc) XCENC = 125.07085201
PAW double counting = 5186.62543726 -5178.13388879
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -688.23328364
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.12228397 eV
energy without entropy = -134.06586501 energy(sigma->0) = -134.10347765
exchange ACFDT corr. = -0.78915178 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2377829E-03 (-0.1740097E-03)
number of electron 51.0000000 magnetization
augmentation part 1.9755580 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4921.30320579
-exchange EXHF = 120.67184638
-V(xc)+E(xc) XCENC = 125.06552713
PAW double counting = 5188.21835290 -5179.72610962
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -688.38062052
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.12252175 eV
energy without entropy = -134.06610279 energy(sigma->0) = -134.10371543
exchange ACFDT corr. = -0.78910097 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1428804E-03 (-0.1045122E-03)
number of electron 51.0000000 magnetization
augmentation part 1.9756326 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4921.25110664
-exchange EXHF = 120.67067079
-V(xc)+E(xc) XCENC = 125.06449853
PAW double counting = 5189.09520283 -5180.60257550
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -688.43104241
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.12266463 eV
energy without entropy = -134.06624567 energy(sigma->0) = -134.10385831
exchange ACFDT corr. = -0.78913120 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8939808E-04 (-0.6670933E-04)
number of electron 51.0000000 magnetization
augmentation part 1.9756425 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18207684
Ewald energy TEWEN = 3247.43665738
-Hartree energ DENC = -4921.28047099
-exchange EXHF = 120.67205936
-V(xc)+E(xc) XCENC = 125.06580711
PAW double counting = 5189.58806058 -5181.09536755
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -688.40453031
atomic energy EATOM = 1971.76937252
---------------------------------------------------
free energy TOTEN = -134.12275403 eV
energy without entropy = -134.06633507 energy(sigma->0) = -134.10394771
exchange ACFDT corr. = -0.78918978 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------