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 2025.05.17 23:18:13
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
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
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!!)
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 0.171 0.565 0.722- 8 1.50 3 1.66 6 1.88 7 1.88
2 0.382 0.582 0.679- 22 1.49 3 1.67 4 1.88 5 1.90
3 0.276 0.616 0.718- 1 1.66 2 1.67
4 0.402 0.644 0.504- 11 1.09 10 1.10 9 1.10 2 1.88
5 0.479 0.649 0.782- 21 1.09 13 1.09 12 1.10 2 1.90
6 0.165 0.378 0.741- 16 1.10 15 1.10 14 1.10 1 1.88
7 0.108 0.620 0.569- 18 1.10 17 1.10 19 1.10 1 1.88
8 0.128 0.628 0.842- 1 1.50
9 0.471 0.625 0.470- 4 1.10
10 0.389 0.751 0.496- 4 1.10
11 0.356 0.592 0.437- 4 1.09
12 0.495 0.756 0.777- 5 1.10
13 0.484 0.617 0.886- 5 1.09
14 0.095 0.345 0.749- 6 1.10
15 0.200 0.344 0.830- 6 1.10
16 0.194 0.328 0.654- 6 1.10
17 0.135 0.575 0.478- 7 1.10
18 0.109 0.729 0.557- 7 1.10
19 0.037 0.589 0.576- 7 1.10
20 0.323 0.901 0.907-
21 0.531 0.596 0.727- 5 1.09
22 0.392 0.434 0.689- 2 1.49
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.170829150 0.564690740 0.722168440
0.382090380 0.582470630 0.678987230
0.276344610 0.615803160 0.717781300
0.402010040 0.643589470 0.504104260
0.478986310 0.648864810 0.782120760
0.164871920 0.377877080 0.740568330
0.107723240 0.619649970 0.569012620
0.127913590 0.628219110 0.842268250
0.470574120 0.624992200 0.470451120
0.389258820 0.751287480 0.495887400
0.355912840 0.592249860 0.436708070
0.495153360 0.755853630 0.777007670
0.484383740 0.616545630 0.886257190
0.095118130 0.344582290 0.748871890
0.200304850 0.343678150 0.830433880
0.194365060 0.327534090 0.653581870
0.135028900 0.574838680 0.477528920
0.108561220 0.728744760 0.556889860
0.037340390 0.588782260 0.576025490
0.323014830 0.900767580 0.906856910
0.531270440 0.596144270 0.727329990
0.391514140 0.434092700 0.688631950
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 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 36
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 = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 1 4 15
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-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
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.69E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 68.18 460.11
Fermi-wavevector in a.u.,A,eV,Ry = 0.508685 0.961274 3.520644 0.258760
Thomas-Fermi vector in A = 1.520821
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 13
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.17082915 0.56469074 0.72216844
0.38209038 0.58247063 0.67898723
0.27634461 0.61580316 0.71778130
0.40201004 0.64358947 0.50410426
0.47898631 0.64886481 0.78212076
0.16487192 0.37787708 0.74056833
0.10772324 0.61964997 0.56901262
0.12791359 0.62821911 0.84226825
0.47057412 0.62499220 0.47045112
0.38925882 0.75128748 0.49588740
0.35591284 0.59224986 0.43670807
0.49515336 0.75585363 0.77700767
0.48438374 0.61654563 0.88625719
0.09511813 0.34458229 0.74887189
0.20030485 0.34367815 0.83043388
0.19436506 0.32753409 0.65358187
0.13502890 0.57483868 0.47752892
0.10856122 0.72874476 0.55688986
0.03734039 0.58878226 0.57602549
0.32301483 0.90076758 0.90685691
0.53127044 0.59614427 0.72732999
0.39151414 0.43409270 0.68863195
position of ions in cartesian coordinates (Angst):
2.56243725 5.64690740 7.22168440
5.73135570 5.82470630 6.78987230
4.14516915 6.15803160 7.17781300
6.03015060 6.43589470 5.04104260
7.18479465 6.48864810 7.82120760
2.47307880 3.77877080 7.40568330
1.61584860 6.19649970 5.69012620
1.91870385 6.28219110 8.42268250
7.05861180 6.24992200 4.70451120
5.83888230 7.51287480 4.95887400
5.33869260 5.92249860 4.36708070
7.42730040 7.55853630 7.77007670
7.26575610 6.16545630 8.86257190
1.42677195 3.44582290 7.48871890
3.00457275 3.43678150 8.30433880
2.91547590 3.27534090 6.53581870
2.02543350 5.74838680 4.77528920
1.62841830 7.28744760 5.56889860
0.56010585 5.88782260 5.76025490
4.84522245 9.00767580 9.06856910
7.96905660 5.96144270 7.27329990
5.87271210 4.34092700 6.88631950
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 99526. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1847. kBytes
fftplans : 14520. kBytes
grid : 37312. kBytes
one-center: 67. kBytes
wavefun : 15780. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1421
Maximum index for augmentation-charges 1090 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) : 0.2846561E+03 (-0.1141378E+04)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2340.36763302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.07168714
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.00636535
eigenvalues EBANDS = -275.95992337
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.65607362 eV
energy without entropy = 284.66243897 energy(sigma->0) = 284.65819541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.3133872E+03 (-0.3024209E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2340.36763302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.07168714
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = 0.00392416
eigenvalues EBANDS = -589.35736515
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.73107865 eV
energy without entropy = -28.73500281 energy(sigma->0) = -28.73238670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.8807401E+02 (-0.8765795E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2340.36763302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.07168714
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05564569
eigenvalues EBANDS = -677.37180348
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.80508683 eV
energy without entropy = -116.74944114 energy(sigma->0) = -116.78653827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5921017E+01 (-0.5903270E+01)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2340.36763302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.07168714
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641799
eigenvalues EBANDS = -683.29204865
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.72610430 eV
energy without entropy = -122.66968631 energy(sigma->0) = -122.70729830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1783791E+00 (-0.1783066E+00)
number of electron 44.9999939 magnetization
augmentation part 1.2975649 magnetization
Broyden mixing:
rms(total) = 0.20537E+01 rms(broyden)= 0.20530E+01
rms(prec ) = 0.24085E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2340.36763302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.07168714
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641889
eigenvalues EBANDS = -683.47042685
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.90448339 eV
energy without entropy = -122.84806451 energy(sigma->0) = -122.88567710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) : 0.1288836E+02 (-0.3412469E+01)
number of electron 44.9999943 magnetization
augmentation part 1.0075540 magnetization
Broyden mixing:
rms(total) = 0.10119E+01 rms(broyden)= 0.10117E+01
rms(prec ) = 0.11154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2413
1.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2437.37730237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.91293084
PAW double counting = 1945.41898588 -1915.44185017
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -578.41367356
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.01612303 eV
energy without entropy = -109.95970415 energy(sigma->0) = -109.99731673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1499340E+01 (-0.5253342E+00)
number of electron 44.9999944 magnetization
augmentation part 0.9386288 magnetization
Broyden mixing:
rms(total) = 0.50364E+00 rms(broyden)= 0.50352E+00
rms(prec ) = 0.55732E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3731
1.3731 1.3731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2482.10069705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.86273540
PAW double counting = 3084.06070600 -3054.26820802
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -534.95610586
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.51678316 eV
energy without entropy = -108.46036429 energy(sigma->0) = -108.49797687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.5128301E+00 (-0.4547527E-01)
number of electron 44.9999944 magnetization
augmentation part 0.9551064 magnetization
Broyden mixing:
rms(total) = 0.17579E+00 rms(broyden)= 0.17578E+00
rms(prec ) = 0.21632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
2.3016 1.1315 1.1315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2501.77388078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.27486873
PAW double counting = 3572.29083297 -3542.48281547
entropy T*S EENTRO = -0.05641884
eigenvalues EBANDS = -516.19774490
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.00395306 eV
energy without entropy = -107.94753421 energy(sigma->0) = -107.98514678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.1679769E+00 (-0.2037095E-01)
number of electron 44.9999944 magnetization
augmentation part 0.9469575 magnetization
Broyden mixing:
rms(total) = 0.46364E-01 rms(broyden)= 0.46329E-01
rms(prec ) = 0.77820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3893
2.2075 1.0074 1.0074 1.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2521.50255811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49453991
PAW double counting = 3882.56264868 -3852.78223857
entropy T*S EENTRO = -0.05641051
eigenvalues EBANDS = -497.49316281
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83597618 eV
energy without entropy = -107.77956567 energy(sigma->0) = -107.81717267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) : 0.1034457E-01 (-0.1051517E-02)
number of electron 44.9999944 magnetization
augmentation part 0.9465821 magnetization
Broyden mixing:
rms(total) = 0.30720E-01 rms(broyden)= 0.30718E-01
rms(prec ) = 0.58214E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6842
2.5690 2.5690 1.1158 1.1158 1.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2525.12839618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.57257355
PAW double counting = 3859.53887249 -3829.73614395
entropy T*S EENTRO = -0.05637706
eigenvalues EBANDS = -493.95736568
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.82563160 eV
energy without entropy = -107.76925454 energy(sigma->0) = -107.80683925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1144803E-01 (-0.3311317E-02)
number of electron 44.9999945 magnetization
augmentation part 0.9477736 magnetization
Broyden mixing:
rms(total) = 0.22247E-01 rms(broyden)= 0.22239E-01
rms(prec ) = 0.32217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5926
2.7377 2.6723 1.0820 1.0820 0.9907 0.9907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2535.20617754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.85604761
PAW double counting = 3825.97143189 -3796.12953317
entropy T*S EENTRO = -0.05440017
eigenvalues EBANDS = -484.19275744
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.81418357 eV
energy without entropy = -107.75978341 energy(sigma->0) = -107.79605018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1885493E-02 (-0.4610162E-03)
number of electron 44.9999945 magnetization
augmentation part 0.9453407 magnetization
Broyden mixing:
rms(total) = 0.12080E-01 rms(broyden)= 0.12074E-01
rms(prec ) = 0.21570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
3.1099 2.4890 1.2371 1.2371 0.9382 1.0364 1.0364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2536.75685108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.89147339
PAW double counting = 3822.45865876 -3792.62198645
entropy T*S EENTRO = -0.05237719
eigenvalues EBANDS = -482.67619172
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.81606906 eV
energy without entropy = -107.76369187 energy(sigma->0) = -107.79861000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.4750190E-02 (-0.4609149E-03)
number of electron 44.9999945 magnetization
augmentation part 0.9460464 magnetization
Broyden mixing:
rms(total) = 0.97147E-02 rms(broyden)= 0.97047E-02
rms(prec ) = 0.15963E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6061
3.5154 2.4450 1.3887 1.2517 1.2517 0.9195 1.0382 1.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2538.82234818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92091796
PAW double counting = 3820.85280821 -3791.01458572
entropy T*S EENTRO = -0.04775668
eigenvalues EBANDS = -480.65106008
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.82081925 eV
energy without entropy = -107.77306257 energy(sigma->0) = -107.80490036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.1986767E-02 (-0.2408217E-03)
number of electron 44.9999945 magnetization
augmentation part 0.9467672 magnetization
Broyden mixing:
rms(total) = 0.13590E-01 rms(broyden)= 0.13568E-01
rms(prec ) = 0.20648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
3.5421 2.4625 1.4613 1.2606 1.2606 0.9148 1.0512 1.0512 0.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.49492169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94353409
PAW double counting = 3819.12024275 -3789.28370931
entropy T*S EENTRO = -0.03813510
eigenvalues EBANDS = -479.01102200
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.82280602 eV
energy without entropy = -107.78467092 energy(sigma->0) = -107.81009432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1840207E-03 (-0.4791834E-04)
number of electron 44.9999945 magnetization
augmentation part 0.9462910 magnetization
Broyden mixing:
rms(total) = 0.94585E-02 rms(broyden)= 0.94551E-02
rms(prec ) = 0.15001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6852
4.6682 2.4524 2.4524 1.0644 1.0644 1.0828 1.0828 1.1048 0.9013 0.9787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.23897313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93855082
PAW double counting = 3818.00143904 -3788.16431570
entropy T*S EENTRO = -0.04341107
eigenvalues EBANDS = -479.25748523
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.82299004 eV
energy without entropy = -107.77957898 energy(sigma->0) = -107.80851969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.4244848E-02 (-0.1203450E-03)
number of electron 44.9999945 magnetization
augmentation part 0.9459161 magnetization
Broyden mixing:
rms(total) = 0.69612E-02 rms(broyden)= 0.69463E-02
rms(prec ) = 0.99491E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7206
5.0686 1.1597 2.7405 2.3964 1.1613 1.1613 1.2313 1.0760 1.0760 1.0187
0.8369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.65536170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93260113
PAW double counting = 3818.70397797 -3788.86714354
entropy T*S EENTRO = -0.04887836
eigenvalues EBANDS = -478.83363563
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.82723489 eV
energy without entropy = -107.77835653 energy(sigma->0) = -107.81094210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.3532146E-02 (-0.9594623E-04)
number of electron 44.9999945 magnetization
augmentation part 0.9455690 magnetization
Broyden mixing:
rms(total) = 0.58267E-02 rms(broyden)= 0.58120E-02
rms(prec ) = 0.78783E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7724
5.2591 1.2430 2.9557 2.3938 1.6234 1.6234 1.0043 1.0043 1.1934 1.0352
1.0352 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.48821265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92081491
PAW double counting = 3818.99451416 -3789.15730390
entropy T*S EENTRO = -0.05317651
eigenvalues EBANDS = -478.98860827
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83076704 eV
energy without entropy = -107.77759053 energy(sigma->0) = -107.81304153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3678755E-02 (-0.1828046E-03)
number of electron 44.9999945 magnetization
augmentation part 0.9458593 magnetization
Broyden mixing:
rms(total) = 0.83828E-02 rms(broyden)= 0.83776E-02
rms(prec ) = 0.11039E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6911
5.0454 3.0983 1.2698 2.3624 1.7507 1.7507 1.0050 1.0050 1.0880 1.0880
1.0760 0.8898 0.5553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.10488505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90879586
PAW double counting = 3819.38219947 -3789.54389912
entropy T*S EENTRO = -0.05571764
eigenvalues EBANDS = -479.36214455
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83444579 eV
energy without entropy = -107.77872815 energy(sigma->0) = -107.81587325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6362374E-03 (-0.2283389E-04)
number of electron 44.9999945 magnetization
augmentation part 0.9460201 magnetization
Broyden mixing:
rms(total) = 0.10064E-01 rms(broyden)= 0.10063E-01
rms(prec ) = 0.13213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6338
5.1510 3.2491 1.2255 2.3340 1.6875 1.6875 0.9904 0.9904 1.1887 1.0502
1.0502 0.8830 0.7956 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2539.97289196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90696351
PAW double counting = 3819.37092522 -3789.53250463
entropy T*S EENTRO = -0.05600726
eigenvalues EBANDS = -479.49277215
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83508203 eV
energy without entropy = -107.77907477 energy(sigma->0) = -107.81641294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4281616E-03 (-0.5001899E-04)
number of electron 44.9999945 magnetization
augmentation part 0.9459148 magnetization
Broyden mixing:
rms(total) = 0.77057E-02 rms(broyden)= 0.77052E-02
rms(prec ) = 0.98834E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8332
6.3519 2.5401 3.3424 1.4117 2.3725 2.3725 1.4070 1.1618 1.1618 1.0173
1.0173 1.0141 0.8050 0.7613 0.7613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.27436740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90942059
PAW double counting = 3820.28122657 -3790.44285469
entropy T*S EENTRO = -0.05526572
eigenvalues EBANDS = -479.19401845
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83465387 eV
energy without entropy = -107.77938815 energy(sigma->0) = -107.81623196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.3200218E-03 (-0.3457561E-03)
number of electron 44.9999945 magnetization
augmentation part 0.9462721 magnetization
Broyden mixing:
rms(total) = 0.84059E-02 rms(broyden)= 0.83847E-02
rms(prec ) = 0.10633E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
6.4974 3.3347 3.5001 1.3853 2.3335 2.3335 1.2726 1.2726 1.1952 1.0142
1.0142 0.9912 0.9912 0.9404 0.8001 0.8001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2541.05267175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91711778
PAW double counting = 3820.69757343 -3790.85953055
entropy T*S EENTRO = -0.04749445
eigenvalues EBANDS = -478.43053354
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83433384 eV
energy without entropy = -107.78683940 energy(sigma->0) = -107.81850236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) : 0.7395576E-03 (-0.1415927E-03)
number of electron 44.9999945 magnetization
augmentation part 0.9473155 magnetization
Broyden mixing:
rms(total) = 0.15959E-01 rms(broyden)= 0.15937E-01
rms(prec ) = 0.21692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7397
6.4878 3.0087 3.4978 1.3940 2.3351 2.3351 1.2603 1.2603 1.0216 1.0216
1.2189 0.9377 0.9931 0.9931 0.7856 0.7856 0.2381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2541.38762475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92051222
PAW double counting = 3820.78502863 -3790.94736991
entropy T*S EENTRO = -0.03738157
eigenvalues EBANDS = -478.10796414
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83359429 eV
energy without entropy = -107.79621272 energy(sigma->0) = -107.82113377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) : 0.5911343E-03 (-0.1916428E-04)
number of electron 44.9999945 magnetization
augmentation part 0.9478831 magnetization
Broyden mixing:
rms(total) = 0.19862E-01 rms(broyden)= 0.19857E-01
rms(prec ) = 0.27254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6896
6.5052 3.2457 3.5424 1.3854 2.3402 2.3402 1.2598 1.2598 1.2210 1.0158
1.0158 0.9890 0.9890 0.9476 0.7939 0.7939 0.3838 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2541.48861100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92182278
PAW double counting = 3821.03940176 -3791.20172614
entropy T*S EENTRO = -0.03348049
eigenvalues EBANDS = -478.01161529
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83300315 eV
energy without entropy = -107.79952266 energy(sigma->0) = -107.82184299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) : 0.1213066E-03 (-0.4139353E-06)
number of electron 44.9999945 magnetization
augmentation part 0.9479317 magnetization
Broyden mixing:
rms(total) = 0.20278E-01 rms(broyden)= 0.20278E-01
rms(prec ) = 0.27848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6460
6.4822 2.9264 3.5657 2.3272 2.3272 1.4030 1.2864 1.2864 1.1824 1.0177
1.0177 1.0193 1.0193 0.9218 0.7623 0.7623 0.6599 0.6599 0.6465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2541.49995445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92205029
PAW double counting = 3821.12285230 -3791.28518638
entropy T*S EENTRO = -0.03308081
eigenvalues EBANDS = -478.00076805
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83288185 eV
energy without entropy = -107.79980104 energy(sigma->0) = -107.82185491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.7064866E-03 (-0.1508459E-04)
number of electron 44.9999945 magnetization
augmentation part 0.9476617 magnetization
Broyden mixing:
rms(total) = 0.17813E-01 rms(broyden)= 0.17813E-01
rms(prec ) = 0.24596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7340
6.6427 4.2352 2.2358 1.5438 2.6123 1.0441 2.1932 1.7989 1.7989 1.5085
1.0061 1.0061 1.1188 1.1188 1.0499 0.9658 0.8396 0.8396 0.5613 0.5613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2541.40619391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91990514
PAW double counting = 3819.89864283 -3790.06083668
entropy T*S EENTRO = -0.03512963
eigenvalues EBANDS = -478.09118132
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83358833 eV
energy without entropy = -107.79845870 energy(sigma->0) = -107.82187846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1813729E-02 (-0.1482433E-03)
number of electron 44.9999945 magnetization
augmentation part 0.9461042 magnetization
Broyden mixing:
rms(total) = 0.77269E-02 rms(broyden)= 0.76822E-02
rms(prec ) = 0.10572E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7378
7.0922 4.7473 1.6399 1.6399 2.7365 2.5370 1.2085 2.1377 1.4321 1.4321
1.0044 1.0044 1.1322 1.1322 0.9443 0.9443 0.9468 0.9468 0.6491 0.6491
0.5381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2541.10909421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91564127
PAW double counting = 3817.45104041 -3787.61372068
entropy T*S EENTRO = -0.04569888
eigenvalues EBANDS = -478.37477520
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83540206 eV
energy without entropy = -107.78970318 energy(sigma->0) = -107.82016910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.6134476E-03 (-0.8731911E-04)
number of electron 44.9999945 magnetization
augmentation part 0.9455034 magnetization
Broyden mixing:
rms(total) = 0.51300E-02 rms(broyden)= 0.50956E-02
rms(prec ) = 0.66202E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6623
7.0834 4.7307 1.6225 1.6225 2.7415 2.5572 1.2193 2.1354 1.3982 1.3982
1.0085 1.0085 1.1293 1.1293 0.9519 0.9519 0.9523 0.9523 0.6517 0.6517
0.5223 0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.82329930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91138724
PAW double counting = 3816.42484990 -3786.58756799
entropy T*S EENTRO = -0.05158894
eigenvalues EBANDS = -478.65100166
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83601551 eV
energy without entropy = -107.78442657 energy(sigma->0) = -107.81881920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.9136476E-04 (-0.6305306E-05)
number of electron 44.9999945 magnetization
augmentation part 0.9455535 magnetization
Broyden mixing:
rms(total) = 0.48150E-02 rms(broyden)= 0.48123E-02
rms(prec ) = 0.63122E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6026
7.0826 4.7278 1.6162 1.6162 2.7396 2.5133 1.2245 2.1717 1.3707 1.3707
1.0052 1.0052 1.1266 1.1266 0.9598 0.9598 0.9599 0.9599 0.6483 0.6483
0.5253 0.2508 0.2508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.77477187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91070823
PAW double counting = 3816.36937953 -3786.53206700
entropy T*S EENTRO = -0.05227776
eigenvalues EBANDS = -478.69828324
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83610687 eV
energy without entropy = -107.78382912 energy(sigma->0) = -107.81868096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.1880452E-04 (-0.2957214E-06)
number of electron 44.9999945 magnetization
augmentation part 0.9455342 magnetization
Broyden mixing:
rms(total) = 0.46772E-02 rms(broyden)= 0.46770E-02
rms(prec ) = 0.61706E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6604
7.3076 5.0017 3.0282 1.5550 1.5550 2.4705 1.2488 2.0336 1.4297 1.4297
1.4405 1.2031 1.2031 1.0245 1.0245 0.8930 0.8930 0.9966 0.8730 0.8730
0.7287 0.5885 0.5885 0.4600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.76706027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91080186
PAW double counting = 3816.43824911 -3786.60098289
entropy T*S EENTRO = -0.05244532
eigenvalues EBANDS = -478.70589341
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83612568 eV
energy without entropy = -107.78368036 energy(sigma->0) = -107.81864391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.1764486E-03 (-0.7673410E-05)
number of electron 44.9999945 magnetization
augmentation part 0.9454728 magnetization
Broyden mixing:
rms(total) = 0.44188E-02 rms(broyden)= 0.44179E-02
rms(prec ) = 0.59604E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
7.5164 5.1511 3.0495 1.5262 1.5262 2.0951 2.0951 2.4013 1.2537 1.9859
1.9859 1.1406 1.1406 1.0225 1.0225 1.0644 0.8813 0.8813 0.9311 0.9014
0.7734 0.7734 0.4949 0.4949 0.4891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.69054517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91004380
PAW double counting = 3816.66932219 -3786.83214848
entropy T*S EENTRO = -0.05350918
eigenvalues EBANDS = -478.78067053
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83630213 eV
energy without entropy = -107.78279295 energy(sigma->0) = -107.81846573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2699001E-03 (-0.2786516E-04)
number of electron 44.9999945 magnetization
augmentation part 0.9454947 magnetization
Broyden mixing:
rms(total) = 0.47902E-02 rms(broyden)= 0.47887E-02
rms(prec ) = 0.66802E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6421
7.5146 5.1587 3.0271 2.1074 2.1074 1.5252 1.5252 1.2538 2.3972 1.9919
1.9919 1.1369 1.1369 1.0252 1.0252 1.0455 0.9334 0.9028 0.8575 0.8575
0.7775 0.7775 0.4954 0.4954 0.4812 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.56962763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90941128
PAW double counting = 3817.23679255 -3787.39980661
entropy T*S EENTRO = -0.05478401
eigenvalues EBANDS = -478.89976283
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83657203 eV
energy without entropy = -107.78178801 energy(sigma->0) = -107.81831069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.1300802E-04 (-0.3533335E-05)
number of electron 44.9999945 magnetization
augmentation part 0.9455293 magnetization
Broyden mixing:
rms(total) = 0.48112E-02 rms(broyden)= 0.48111E-02
rms(prec ) = 0.67159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5852
7.5015 5.1903 2.9778 2.1042 2.1042 1.5240 1.5240 2.3396 2.0087 2.0087
1.2540 1.1341 1.1341 1.0228 1.0228 1.0334 0.9337 0.8899 0.8514 0.8514
0.7938 0.7938 0.4931 0.4931 0.4870 0.1647 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.56523524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90932801
PAW double counting = 3817.24099491 -3787.40398618
entropy T*S EENTRO = -0.05480645
eigenvalues EBANDS = -478.90408532
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83658504 eV
energy without entropy = -107.78177858 energy(sigma->0) = -107.81831622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3617753E-05 (-0.4062553E-07)
number of electron 44.9999945 magnetization
augmentation part 0.9455293 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1356.09773519
-Hartree energ DENC = -2540.56348780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90932139
PAW double counting = 3817.26013493 -3787.42312122
entropy T*S EENTRO = -0.05481792
eigenvalues EBANDS = -478.90582327
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.83658865 eV
energy without entropy = -107.78177073 energy(sigma->0) = -107.81831601
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -92.7172 2 -92.7923 3 -79.5926 4 -57.3834 5 -57.4851
6 -57.3898 7 -57.4147 8 -39.5137 9 -41.2269 10 -41.2065
11 -41.2076 12 -41.1926 13 -41.1967 14 -41.2038 15 -41.1457
16 -41.1841 17 -41.2061 18 -41.1653 19 -41.2219 20 -41.3604
21 -41.4406 22 -39.6222
E-fermi : -5.4991 XC(G=0): -1.8439 alpha+bet : -0.9131
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5574 2.00000
2 -16.8703 2.00000
3 -16.6896 2.00000
4 -16.1271 2.00000
5 -16.1028 2.00000
6 -12.8589 2.00000
7 -10.6082 2.00000
8 -9.7926 2.00000
9 -9.5579 2.00000
10 -9.3882 2.00000
11 -9.2176 2.00000
12 -9.0620 2.00000
13 -8.9285 2.00000
14 -8.8914 2.00000
15 -8.7886 2.00000
16 -8.3964 2.00000
17 -8.1133 2.00000
18 -7.9891 2.00000
19 -6.8682 2.00000
20 -6.7945 2.00000
21 -6.1111 2.00013
22 -5.9896 2.00286
23 -5.4991 1.00039
24 -0.2672 -0.00000
25 0.2087 0.00000
26 0.5359 0.00000
27 0.6443 0.00000
28 0.7486 0.00000
29 0.8847 0.00000
30 1.1043 0.00000
31 1.3089 0.00000
32 1.3848 0.00000
33 1.4880 0.00000
34 1.5957 0.00000
35 1.6430 0.00000
36 1.7493 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.5574 2.00000
2 -16.8703 2.00000
3 -16.6896 2.00000
4 -16.1272 2.00000
5 -16.1028 2.00000
6 -12.8589 2.00000
7 -10.6081 2.00000
8 -9.7928 2.00000
9 -9.5579 2.00000
10 -9.3883 2.00000
11 -9.2176 2.00000
12 -9.0619 2.00000
13 -8.9286 2.00000
14 -8.8912 2.00000
15 -8.7885 2.00000
16 -8.3963 2.00000
17 -8.1131 2.00000
18 -7.9893 2.00000
19 -6.8676 2.00000
20 -6.7944 2.00000
21 -6.1124 2.00013
22 -5.9898 2.00284
23 -5.4982 0.99283
24 -0.0784 0.00000
25 0.1489 0.00000
26 0.4442 0.00000
27 0.6774 0.00000
28 0.7125 0.00000
29 0.7500 0.00000
30 0.9489 0.00000
31 1.1187 0.00000
32 1.3446 0.00000
33 1.4539 0.00000
34 1.5335 0.00000
35 1.7049 0.00000
36 1.7424 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.5574 2.00000
2 -16.8703 2.00000
3 -16.6896 2.00000
4 -16.1272 2.00000
5 -16.1028 2.00000
6 -12.8589 2.00000
7 -10.6081 2.00000
8 -9.7928 2.00000
9 -9.5579 2.00000
10 -9.3877 2.00000
11 -9.2174 2.00000
12 -9.0621 2.00000
13 -8.9289 2.00000
14 -8.8911 2.00000
15 -8.7884 2.00000
16 -8.3967 2.00000
17 -8.1131 2.00000
18 -7.9892 2.00000
19 -6.8683 2.00000
20 -6.7945 2.00000
21 -6.1109 2.00013
22 -5.9898 2.00284
23 -5.4993 1.00169
24 -0.0926 0.00000
25 0.1592 0.00000
26 0.4460 0.00000
27 0.6027 0.00000
28 0.6560 0.00000
29 0.8038 0.00000
30 0.9763 0.00000
31 1.1940 0.00000
32 1.3855 0.00000
33 1.4512 0.00000
34 1.5805 0.00000
35 1.6449 0.00000
36 1.7265 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.5573 2.00000
2 -16.8702 2.00000
3 -16.6895 2.00000
4 -16.1272 2.00000
5 -16.1028 2.00000
6 -12.8589 2.00000
7 -10.6080 2.00000
8 -9.7929 2.00000
9 -9.5578 2.00000
10 -9.3877 2.00000
11 -9.2172 2.00000
12 -9.0618 2.00000
13 -8.9287 2.00000
14 -8.8908 2.00000
15 -8.7883 2.00000
16 -8.3965 2.00000
17 -8.1126 2.00000
18 -7.9889 2.00000
19 -6.8676 2.00000
20 -6.7944 2.00000
21 -6.1121 2.00013
22 -5.9898 2.00284
23 -5.4983 0.99319
24 0.1171 0.00000
25 0.2218 0.00000
26 0.3646 0.00000
27 0.6848 0.00000
28 0.6902 0.00000
29 0.7620 0.00000
30 0.8258 0.00000
31 0.9072 0.00000
32 1.1112 0.00000
33 1.2283 0.00000
34 1.3452 0.00000
35 1.4118 0.00000
36 1.5932 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.523 27.245 0.005 -0.001 0.012 0.009 -0.002 0.023
27.245 38.026 0.007 -0.002 0.017 0.013 -0.003 0.032
0.005 0.007 4.340 0.000 0.002 8.095 0.001 0.003
-0.001 -0.002 0.000 4.339 -0.001 0.001 8.095 -0.001
0.012 0.017 0.002 -0.001 4.344 0.003 -0.001 8.103
0.009 0.013 8.095 0.001 0.003 15.110 0.001 0.005
-0.002 -0.003 0.001 8.095 -0.001 0.001 15.109 -0.002
0.023 0.032 0.003 -0.001 8.103 0.005 -0.002 15.124
total augmentation occupancy for first ion, spin component: 1
8.505 -3.893 0.280 -0.189 1.303 -0.115 0.088 -0.558
-3.893 1.907 -0.235 0.139 -1.006 0.085 -0.063 0.392
0.280 -0.235 4.041 -0.091 0.312 -1.070 0.039 -0.179
-0.189 0.139 -0.091 3.809 0.093 0.039 -0.962 -0.030
1.303 -1.006 0.312 0.093 4.831 -0.180 -0.030 -1.526
-0.115 0.085 -1.070 0.039 -0.180 0.297 -0.016 0.080
0.088 -0.063 0.039 -0.962 -0.030 -0.016 0.251 0.012
-0.558 0.392 -0.179 -0.030 -1.526 0.080 0.012 0.498
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 4.76040 4.76040 4.76040
Ewald 479.65532 379.87143 496.57000 191.38211 -106.86007 48.48886
Hartree 725.02029 858.49164 957.89613 151.19578 -86.34463 51.07411
E(xc) -161.10083 -161.69657 -161.72354 0.06741 0.04144 -0.06690
Local -1605.03928 -1662.05438 -1883.23968 -342.04850 198.45525 -107.55005
n-local -9.69363 -9.85872 -9.82760 0.34722 -0.90554 0.68793
augment -4.12596 -3.33549 -3.26709 -0.08222 -0.00257 0.05718
Kinetic 566.52652 592.16761 597.21842 -1.73218 -4.16790 6.56821
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.9971753 -1.6540818 -1.6129750 -0.8703864 0.2159768 -0.7406604
in kB -4.2694558 -1.7667549 -1.7228479 -0.9296756 0.2306888 -0.7911129
external PRESSURE = -2.5863529 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.115E+03 -.777E+01 -.539E+02 -.118E+03 0.609E+01 0.542E+02 0.380E+01 0.170E+01 -.209E+00 -.102E-01 -.278E-02 0.172E-01
-.938E+02 0.459E+02 -.484E+01 0.973E+02 -.480E+02 0.223E+01 -.344E+01 0.238E+01 0.271E+01 0.177E-01 0.351E-02 0.185E-01
0.531E+01 -.818E+02 -.694E+02 -.550E+01 0.970E+02 0.754E+02 0.413E+00 -.152E+02 -.592E+01 0.127E-01 0.542E-01 0.415E-01
-.590E+02 -.202E+02 0.898E+02 0.586E+02 0.193E+02 -.869E+02 0.275E+00 0.800E+00 -.276E+01 0.119E-01 0.184E-01 -.290E-01
-.891E+02 -.244E+02 -.568E+02 0.853E+02 0.246E+02 0.564E+02 0.319E+01 -.232E+00 0.251E+00 0.881E-02 0.258E-01 0.246E-01
0.518E+02 0.892E+02 -.272E+02 -.515E+02 -.862E+02 0.271E+02 -.304E+00 -.290E+01 0.140E+00 -.208E-02 -.305E-01 0.797E-02
0.947E+02 -.303E+02 0.573E+02 -.929E+02 0.296E+02 -.547E+02 -.171E+01 0.665E+00 -.246E+01 -.198E-01 0.132E-01 -.232E-01
0.316E+02 -.192E+02 -.395E+02 -.327E+02 0.205E+02 0.418E+02 0.129E+01 -.127E+01 -.240E+01 -.113E-02 0.638E-02 0.833E-02
-.634E+02 0.705E+01 0.331E+02 0.685E+02 -.800E+01 -.349E+02 -.506E+01 0.887E+00 0.170E+01 0.842E-02 0.817E-03 -.514E-02
-.194E+01 -.632E+02 0.220E+02 0.963E+00 0.686E+02 -.224E+02 0.949E+00 -.533E+01 0.455E+00 0.303E-03 0.121E-01 -.266E-02
0.220E+02 0.238E+02 0.537E+02 -.255E+02 -.264E+02 -.574E+02 0.346E+01 0.255E+01 0.339E+01 -.231E-02 -.150E-02 -.983E-02
-.311E+02 -.596E+02 -.698E+01 0.321E+02 0.649E+02 0.667E+01 -.125E+01 -.529E+01 0.209E+00 -.256E-02 0.123E-01 0.577E-02
-.222E+02 0.136E+02 -.614E+02 0.224E+02 -.153E+02 0.668E+02 -.449E+00 0.160E+01 -.526E+01 -.507E-03 0.371E-02 0.871E-02
0.635E+02 0.316E+02 -.939E+01 -.686E+02 -.332E+02 0.980E+01 0.507E+01 0.168E+01 -.416E+00 -.206E-02 -.558E-02 0.163E-02
-.166E+02 0.344E+02 -.528E+02 0.192E+02 -.361E+02 0.572E+02 -.261E+01 0.172E+01 -.442E+01 0.171E-02 -.738E-02 0.418E-02
-.121E+02 0.459E+02 0.421E+02 0.143E+02 -.485E+02 -.464E+02 -.218E+01 0.252E+01 0.426E+01 0.688E-03 -.760E-02 -.657E-05
-.383E+00 0.186E+02 0.610E+02 0.243E+01 -.208E+02 -.656E+02 -.198E+01 0.218E+01 0.453E+01 -.483E-03 -.130E-02 -.861E-02
0.191E+02 -.624E+02 0.165E+02 -.191E+02 0.679E+02 -.172E+02 -.428E-01 -.540E+01 0.627E+00 -.173E-02 0.941E-02 -.254E-02
0.711E+02 0.998E+01 0.635E+01 -.762E+02 -.115E+02 -.600E+01 0.513E+01 0.146E+01 -.281E+00 -.814E-02 -.521E-03 -.173E-02
-.958E+00 -.143E+02 -.114E+02 0.943E+00 0.142E+02 0.114E+02 0.142E-01 0.179E-01 0.589E-02 0.106E-02 0.387E-02 0.254E-02
-.635E+02 0.248E+02 0.171E+02 0.680E+02 -.276E+02 -.199E+02 -.397E+01 0.260E+01 0.267E+01 0.665E-02 -.430E-03 0.521E-03
-.202E+02 0.481E+02 -.205E+01 0.205E+02 -.512E+02 0.218E+01 -.281E+00 0.301E+01 -.220E+00 0.314E-02 -.851E-02 0.232E-02
-----------------------------------------------------------------------------------------------
-.317E+00 0.974E+01 0.335E+01 0.462E-13 0.782E-13 0.124E-13 0.311E+00 -.984E+01 -.339E+01 0.220E-01 0.976E-01 0.612E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.56244 5.64691 7.22168 -0.000888 0.021519 0.092535
5.73136 5.82471 6.78987 -0.006006 0.309305 0.118324
4.14517 6.15803 7.17781 0.235435 0.096114 0.124292
6.03015 6.43589 5.04104 -0.068364 -0.126527 0.155358
7.18479 6.48865 7.82121 -0.583116 -0.020025 -0.065248
2.47308 3.77877 7.40568 0.003491 0.102382 -0.001366
1.61585 6.19650 5.69013 0.068057 -0.027294 0.098227
1.91870 6.28219 8.42268 0.108395 -0.006183 -0.071896
7.05861 6.24992 4.70451 0.038047 -0.061468 -0.022389
5.83888 7.51287 4.95887 -0.031194 0.116146 0.038646
5.33869 5.92250 4.36708 -0.073127 -0.063580 -0.262898
7.42730 7.55854 7.77008 -0.244160 0.063287 -0.093119
7.26576 6.16546 8.86257 -0.196999 -0.088311 0.159140
1.42677 3.44582 7.48872 -0.013180 0.036080 -0.004564
3.00457 3.43678 8.30434 0.035337 -0.012834 0.028176
2.91548 3.27534 6.53582 0.044668 -0.068895 -0.060334
2.02543 5.74839 4.77529 0.062615 -0.032041 -0.082520
1.62842 7.28745 5.56890 0.042980 0.077425 0.006918
0.56011 5.88782 5.76025 0.027664 -0.023322 0.064852
4.84522 9.00768 9.06857 -0.000742 -0.023250 -0.021675
7.96906 5.96144 7.27330 0.525665 -0.144063 -0.113539
5.87271 4.34093 6.88632 0.025421 -0.124466 -0.086920
-----------------------------------------------------------------------------------
total drift: 0.015725 0.000191 0.020209
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.8365886531 eV
energy without entropy= -107.7817707306 energy(sigma->0) = -107.81831601
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.8 %
volume of typ 2: 0.1 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.681 0.963 0.235 1.879
2 0.680 0.957 0.235 1.871
3 1.233 2.961 0.005 4.198
4 0.672 1.508 0.017 2.197
5 0.673 1.498 0.018 2.188
6 0.671 1.502 0.017 2.191
7 0.672 1.501 0.017 2.190
8 0.151 0.001 0.000 0.152
9 0.162 0.002 0.000 0.164
10 0.162 0.002 0.000 0.164
11 0.163 0.002 0.000 0.166
12 0.162 0.002 0.000 0.164
13 0.163 0.002 0.000 0.165
14 0.161 0.002 0.000 0.164
15 0.162 0.002 0.000 0.164
16 0.162 0.002 0.000 0.164
17 0.162 0.002 0.000 0.165
18 0.162 0.002 0.000 0.164
19 0.161 0.002 0.000 0.163
20 0.096 0.000 0.000 0.096
21 0.164 0.002 0.000 0.166
22 0.153 0.001 0.000 0.153
--------------------------------------------------
tot 7.63 10.92 0.55 19.09
total amount of memory used by VASP MPI-rank0 99526. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1847. kBytes
fftplans : 14520. kBytes
grid : 37312. kBytes
one-center: 67. kBytes
wavefun : 15780. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 73.174
User time (sec): 66.529
System time (sec): 6.645
Elapsed time (sec): 75.371
Maximum memory used (kb): 738700.
Average memory used (kb): N/A
Minor page faults: 166014
Major page faults: 0
Voluntary context switches: 5885