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 23:18:11
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 0.155 0.564 0.718- 8 1.50 3 1.64 7 1.87 6 1.87
2 0.372 0.625 0.701- 22 1.49 3 1.73 4 1.89 5 2.20
3 0.256 0.622 0.695- 1 1.64 2 1.73
4 0.403 0.667 0.523- 10 1.09 11 1.09 9 1.09 2 1.89
5 0.505 0.654 0.789- 12 1.10 13 1.10 21 1.12 2 2.20
6 0.157 0.378 0.740- 15 1.10 14 1.10 16 1.10 1 1.87
7 0.091 0.615 0.565- 19 1.10 18 1.10 17 1.10 1 1.87
8 0.117 0.629 0.840- 1 1.50
9 0.473 0.649 0.499- 4 1.09
10 0.387 0.769 0.495- 4 1.09
11 0.364 0.602 0.458- 4 1.09
12 0.531 0.757 0.782- 5 1.10
13 0.512 0.621 0.894- 5 1.10
14 0.088 0.340 0.752- 6 1.10
15 0.195 0.348 0.828- 6 1.10
16 0.186 0.329 0.652- 6 1.10
17 0.120 0.569 0.475- 7 1.10
18 0.093 0.724 0.552- 7 1.10
19 0.022 0.583 0.574- 7 1.10
20 0.354 0.795 0.849-
21 0.550 0.588 0.729- 5 1.12
22 0.390 0.481 0.725- 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)
0.155478000 0.564054820 0.717998940
0.371638090 0.625070610 0.701050800
0.256472880 0.621863730 0.694759610
0.403294350 0.666826770 0.522792110
0.504615410 0.653819400 0.789287030
0.156795070 0.377966970 0.739816270
0.091456100 0.614907980 0.565437260
0.117107920 0.629289450 0.839891790
0.473465300 0.649115560 0.499303370
0.387466610 0.769185160 0.495321710
0.363825490 0.601967210 0.457741670
0.530582550 0.756604190 0.781599910
0.512343850 0.620621930 0.893972360
0.088455910 0.340095440 0.751987370
0.195449230 0.347910350 0.828215330
0.186246260 0.328504580 0.652088160
0.119817850 0.569290250 0.474810990
0.093087640 0.723968160 0.552084380
0.021516550 0.583382790 0.573677810
0.353865370 0.794799160 0.848650220
0.549818520 0.587805350 0.728953250
0.389843380 0.480685030 0.724822390
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)
0.15547800 0.56405482 0.71799894
0.37163809 0.62507061 0.70105080
0.25647288 0.62186373 0.69475961
0.40329435 0.66682677 0.52279211
0.50461541 0.65381940 0.78928703
0.15679507 0.37796697 0.73981627
0.09145610 0.61490798 0.56543726
0.11710792 0.62928945 0.83989179
0.47346530 0.64911556 0.49930337
0.38746661 0.76918516 0.49532171
0.36382549 0.60196721 0.45774167
0.53058255 0.75660419 0.78159991
0.51234385 0.62062193 0.89397236
0.08845591 0.34009544 0.75198737
0.19544923 0.34791035 0.82821533
0.18624626 0.32850458 0.65208816
0.11981785 0.56929025 0.47481099
0.09308764 0.72396816 0.55208438
0.02151655 0.58338279 0.57367781
0.35386537 0.79479916 0.84865022
0.54981852 0.58780535 0.72895325
0.38984338 0.48068503 0.72482239
position of ions in cartesian coordinates (Angst):
2.33217000 5.64054820 7.17998940
5.57457135 6.25070610 7.01050800
3.84709320 6.21863730 6.94759610
6.04941525 6.66826770 5.22792110
7.56923115 6.53819400 7.89287030
2.35192605 3.77966970 7.39816270
1.37184150 6.14907980 5.65437260
1.75661880 6.29289450 8.39891790
7.10197950 6.49115560 4.99303370
5.81199915 7.69185160 4.95321710
5.45738235 6.01967210 4.57741670
7.95873825 7.56604190 7.81599910
7.68515775 6.20621930 8.93972360
1.32683865 3.40095440 7.51987370
2.93173845 3.47910350 8.28215330
2.79369390 3.28504580 6.52088160
1.79726775 5.69290250 4.74810990
1.39631460 7.23968160 5.52084380
0.32274825 5.83382790 5.73677810
5.30798055 7.94799160 8.48650220
8.24727780 5.87805350 7.28953250
5.84765070 4.80685030 7.24822390
--------------------------------------------------------------------------------------------------------
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 99528. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1849. 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 1425
Maximum index for augmentation-charges 1088 (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) : 0.2822998E+03 (-0.1137760E+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 = 1280.95952742
-Hartree energ DENC = -2270.91606123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.80668264
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = 0.03266522
eigenvalues EBANDS = -272.40355814
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.29982895 eV
energy without entropy = 282.26716373 energy(sigma->0) = 282.28894054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.3105466E+03 (-0.2999081E+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 = 1280.95952742
-Hartree energ DENC = -2270.91606123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.80668264
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.01961324
eigenvalues EBANDS = -582.89791246
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28.24680383 eV
energy without entropy = -28.22719060 energy(sigma->0) = -28.24026609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.8736884E+02 (-0.8682900E+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 = 1280.95952742
-Hartree energ DENC = -2270.91606123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.80668264
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05304012
eigenvalues EBANDS = -670.23332726
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.61564551 eV
energy without entropy = -115.56260539 energy(sigma->0) = -115.59796547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) :-0.6124719E+01 (-0.6103543E+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 = 1280.95952742
-Hartree energ DENC = -2270.91606123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.80668264
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05640975
eigenvalues EBANDS = -676.35467668
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.74036457 eV
energy without entropy = -121.68395482 energy(sigma->0) = -121.72156132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1850455E+00 (-0.1849736E+00)
number of electron 44.9999980 magnetization
augmentation part 1.2967229 magnetization
Broyden mixing:
rms(total) = 0.20400E+01 rms(broyden)= 0.20394E+01
rms(prec ) = 0.24112E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2270.91606123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.80668264
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641879
eigenvalues EBANDS = -676.53971317
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.92541010 eV
energy without entropy = -121.86899131 energy(sigma->0) = -121.90660383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) : 0.1290619E+02 (-0.4161133E+01)
number of electron 44.9999986 magnetization
augmentation part 0.9872373 magnetization
Broyden mixing:
rms(total) = 0.10048E+01 rms(broyden)= 0.10044E+01
rms(prec ) = 0.11044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1478
1.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2369.24088567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.61975414
PAW double counting = 1894.09241981 -1864.08753797
entropy T*S EENTRO = -0.05641790
eigenvalues EBANDS = -570.14955050
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.01922062 eV
energy without entropy = -108.96280273 energy(sigma->0) = -109.00041466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1348311E+01 (-0.4257424E+00)
number of electron 44.9999987 magnetization
augmentation part 0.9332447 magnetization
Broyden mixing:
rms(total) = 0.51716E+00 rms(broyden)= 0.51707E+00
rms(prec ) = 0.57469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3130
1.2047 1.4212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2404.87354884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.09639210
PAW double counting = 2837.00942722 -2807.11422363
entropy T*S EENTRO = -0.05641787
eigenvalues EBANDS = -535.53553648
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.67091002 eV
energy without entropy = -107.61449215 energy(sigma->0) = -107.65210407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.5499906E+00 (-0.5860570E-01)
number of electron 44.9999986 magnetization
augmentation part 0.9427338 magnetization
Broyden mixing:
rms(total) = 0.19498E+00 rms(broyden)= 0.19496E+00
rms(prec ) = 0.23512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.2143 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2427.51743965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71809875
PAW double counting = 3348.01672326 -3318.13165038
entropy T*S EENTRO = -0.05641725
eigenvalues EBANDS = -513.95323166
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.12091947 eV
energy without entropy = -107.06450222 energy(sigma->0) = -107.10211372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1730451E+00 (-0.1906644E-01)
number of electron 44.9999986 magnetization
augmentation part 0.9345059 magnetization
Broyden mixing:
rms(total) = 0.49562E-01 rms(broyden)= 0.49520E-01
rms(prec ) = 0.83892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3408
2.2371 1.2583 0.9339 0.9339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2445.61478184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86804676
PAW double counting = 3616.21384293 -3586.34471504
entropy T*S EENTRO = -0.05641663
eigenvalues EBANDS = -496.81684805
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94787440 eV
energy without entropy = -106.89145777 energy(sigma->0) = -106.92906886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1682075E-01 (-0.2480568E-02)
number of electron 44.9999986 magnetization
augmentation part 0.9331025 magnetization
Broyden mixing:
rms(total) = 0.37938E-01 rms(broyden)= 0.37934E-01
rms(prec ) = 0.65659E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4804
2.1995 2.1995 1.0848 1.0848 0.8333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2450.13020382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04277229
PAW double counting = 3625.91110600 -3596.02738767
entropy T*S EENTRO = -0.05641644
eigenvalues EBANDS = -492.47392148
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.93105365 eV
energy without entropy = -106.87463721 energy(sigma->0) = -106.91224817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.9036913E-02 (-0.2624066E-02)
number of electron 44.9999986 magnetization
augmentation part 0.9372563 magnetization
Broyden mixing:
rms(total) = 0.23195E-01 rms(broyden)= 0.23183E-01
rms(prec ) = 0.39748E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4768
2.5674 2.5674 1.0162 1.0162 0.8468 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2457.12924633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.21970137
PAW double counting = 3587.29529792 -3557.37196140
entropy T*S EENTRO = -0.05641631
eigenvalues EBANDS = -485.68238946
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.92201674 eV
energy without entropy = -106.86560044 energy(sigma->0) = -106.90321131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) : 0.1075858E-02 (-0.6454038E-03)
number of electron 44.9999986 magnetization
augmentation part 0.9344527 magnetization
Broyden mixing:
rms(total) = 0.14081E-01 rms(broyden)= 0.14078E-01
rms(prec ) = 0.25882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5167
2.8956 2.6174 1.2033 1.2033 0.8265 0.9353 0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2460.85406655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33485732
PAW double counting = 3583.70013327 -3553.77486288
entropy T*S EENTRO = -0.05641630
eigenvalues EBANDS = -482.07358322
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.92094088 eV
energy without entropy = -106.86452459 energy(sigma->0) = -106.90213545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.4761524E-02 (-0.4456195E-03)
number of electron 44.9999986 magnetization
augmentation part 0.9323949 magnetization
Broyden mixing:
rms(total) = 0.84403E-02 rms(broyden)= 0.84330E-02
rms(prec ) = 0.15856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5825
3.3901 2.5496 1.7586 1.1413 1.1413 0.7998 0.9397 0.9397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2463.50631249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38328095
PAW double counting = 3576.21474839 -3546.28799860
entropy T*S EENTRO = -0.05641644
eigenvalues EBANDS = -479.47600168
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.92570241 eV
energy without entropy = -106.86928597 energy(sigma->0) = -106.90689693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.5430883E-02 (-0.1514495E-03)
number of electron 44.9999986 magnetization
augmentation part 0.9330119 magnetization
Broyden mixing:
rms(total) = 0.44042E-02 rms(broyden)= 0.44034E-02
rms(prec ) = 0.87993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
4.6924 2.5927 2.3826 1.1787 1.1787 0.9575 0.9575 0.9928 0.7954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2465.29795729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40281974
PAW double counting = 3573.72286217 -3543.79581602
entropy T*S EENTRO = -0.05641671
eigenvalues EBANDS = -477.70962264
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.93113329 eV
energy without entropy = -106.87471658 energy(sigma->0) = -106.91232772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.4608343E-02 (-0.6537369E-04)
number of electron 44.9999986 magnetization
augmentation part 0.9328192 magnetization
Broyden mixing:
rms(total) = 0.26478E-02 rms(broyden)= 0.26470E-02
rms(prec ) = 0.50222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7899
5.4583 2.3875 2.3875 1.7089 1.1644 1.1644 0.9508 0.9508 0.7903 0.9360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.34604722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.41074384
PAW double counting = 3573.71774103 -3543.79242357
entropy T*S EENTRO = -0.05641678
eigenvalues EBANDS = -476.67233640
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.93574163 eV
energy without entropy = -106.87932485 energy(sigma->0) = -106.91693604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.3340188E-02 (-0.2233948E-04)
number of electron 44.9999986 magnetization
augmentation part 0.9329288 magnetization
Broyden mixing:
rms(total) = 0.15699E-02 rms(broyden)= 0.15696E-02
rms(prec ) = 0.32260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9276
6.3137 3.1234 2.5472 1.7976 1.4216 1.1775 1.1775 0.9438 0.9438 0.9659
0.7910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.44903236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.40230753
PAW double counting = 3574.27795776 -3544.35181506
entropy T*S EENTRO = -0.05641669
eigenvalues EBANDS = -476.56508047
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.93908182 eV
energy without entropy = -106.88266513 energy(sigma->0) = -106.92027626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 352
total energy-change (2. order) :-0.2934700E-02 (-0.2935829E-04)
number of electron 44.9999986 magnetization
augmentation part 0.9328735 magnetization
Broyden mixing:
rms(total) = 0.11366E-02 rms(broyden)= 0.11365E-02
rms(prec ) = 0.17958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9742
6.7841 3.5575 2.2962 2.2962 1.6286 1.2088 1.2088 0.9466 0.9466 0.7903
1.0674 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.55238718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39803682
PAW double counting = 3576.95890903 -3547.03290886
entropy T*S EENTRO = -0.05641656
eigenvalues EBANDS = -476.46024724
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94201652 eV
energy without entropy = -106.88559996 energy(sigma->0) = -106.92321100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 380
total energy-change (2. order) :-0.1011070E-02 (-0.9865433E-05)
number of electron 44.9999986 magnetization
augmentation part 0.9328443 magnetization
Broyden mixing:
rms(total) = 0.52395E-03 rms(broyden)= 0.52389E-03
rms(prec ) = 0.89431E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0778
7.2714 4.5116 2.5332 2.5332 1.5496 1.5496 1.1928 1.1928 0.9450 0.9450
0.7912 1.0472 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.51451650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39362516
PAW double counting = 3576.04654926 -3546.12015104
entropy T*S EENTRO = -0.05641645
eigenvalues EBANDS = -476.49511548
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94302759 eV
energy without entropy = -106.88661114 energy(sigma->0) = -106.92422211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 320
total energy-change (2. order) :-0.3993070E-03 (-0.3548945E-05)
number of electron 44.9999986 magnetization
augmentation part 0.9329101 magnetization
Broyden mixing:
rms(total) = 0.45707E-03 rms(broyden)= 0.45677E-03
rms(prec ) = 0.62106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1272
7.6366 4.8956 2.6904 2.6904 1.8888 1.8888 1.1912 1.1912 0.9419 0.9419
0.7919 1.0438 1.0438 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.52619179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39400884
PAW double counting = 3576.07920308 -3546.15258312
entropy T*S EENTRO = -0.05641638
eigenvalues EBANDS = -476.48444500
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94342690 eV
energy without entropy = -106.88701052 energy(sigma->0) = -106.92462144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.1401326E-03 (-0.1077535E-05)
number of electron 44.9999986 magnetization
augmentation part 0.9328606 magnetization
Broyden mixing:
rms(total) = 0.16035E-03 rms(broyden)= 0.15999E-03
rms(prec ) = 0.24987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1232
7.9767 5.3298 3.0187 2.5167 2.0113 1.5537 1.2314 1.2314 0.9418 0.9418
1.2181 1.2181 0.7925 0.9623 0.9033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.52988730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39402548
PAW double counting = 3575.64420241 -3545.71783870
entropy T*S EENTRO = -0.05641635
eigenvalues EBANDS = -476.48065003
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94356703 eV
energy without entropy = -106.88715068 energy(sigma->0) = -106.92476158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 312
total energy-change (2. order) :-0.2942810E-04 (-0.1653044E-06)
number of electron 44.9999986 magnetization
augmentation part 0.9328484 magnetization
Broyden mixing:
rms(total) = 0.12055E-03 rms(broyden)= 0.12050E-03
rms(prec ) = 0.18457E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1486
8.0327 5.5895 3.2025 2.5235 2.3466 1.7353 1.7353 1.1902 1.1902 0.9400
0.9400 0.7919 0.9624 1.0267 1.0854 1.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.53317962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39416565
PAW double counting = 3575.74958998 -3545.82322274
entropy T*S EENTRO = -0.05641635
eigenvalues EBANDS = -476.47753086
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94359646 eV
energy without entropy = -106.88718011 energy(sigma->0) = -106.92479101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 268
total energy-change (2. order) :-0.2989762E-04 (-0.2286397E-06)
number of electron 44.9999986 magnetization
augmentation part 0.9328520 magnetization
Broyden mixing:
rms(total) = 0.64789E-04 rms(broyden)= 0.64769E-04
rms(prec ) = 0.92160E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1802
8.2152 5.9044 3.8317 2.6664 2.5313 1.9336 1.5758 1.2390 1.2390 0.9413
0.9413 1.1943 1.1943 0.7920 0.9666 0.9489 0.9489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.54109989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39429393
PAW double counting = 3575.83712296 -3545.91078576
entropy T*S EENTRO = -0.05641635
eigenvalues EBANDS = -476.46973872
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94362636 eV
energy without entropy = -106.88721001 energy(sigma->0) = -106.92482091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5864755E-05 (-0.5312463E-07)
number of electron 44.9999986 magnetization
augmentation part 0.9328520 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.95952742
-Hartree energ DENC = -2466.54128441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39421691
PAW double counting = 3575.82519596 -3545.89884420
entropy T*S EENTRO = -0.05641635
eigenvalues EBANDS = -476.46949761
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94363222 eV
energy without entropy = -106.88721588 energy(sigma->0) = -106.92482677
--------------------------------------------------------------------------------------------------------
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 -92.5581 2 -93.5163 3 -79.4651 4 -57.4825 5 -58.1976
6 -57.3358 7 -57.3224 8 -39.5020 9 -41.2965 10 -41.3060
11 -41.2618 12 -41.2382 13 -41.2702 14 -41.1733 15 -41.1141
16 -41.1268 17 -41.1108 18 -41.0803 19 -41.1579 20 -40.3077
21 -41.3423 22 -39.8372
E-fermi : -4.9646 XC(G=0): -1.8252 alpha+bet : -0.9131
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3215 2.00000
2 -16.7731 2.00000
3 -16.6074 2.00000
4 -16.1116 2.00000
5 -16.0524 2.00000
6 -12.8975 2.00000
7 -10.6217 2.00000
8 -9.7616 2.00000
9 -9.4345 2.00000
10 -9.3152 2.00000
11 -9.2514 2.00000
12 -9.0346 2.00000
13 -9.0134 2.00000
14 -8.8400 2.00000
15 -8.8153 2.00000
16 -8.4988 2.00000
17 -8.0042 2.00000
18 -7.9409 2.00000
19 -6.9125 2.00000
20 -6.7297 2.00000
21 -6.0054 2.00000
22 -5.8111 2.00000
23 -4.9650 1.00405
24 -0.7985 -0.00000
25 -0.2344 -0.00000
26 0.2304 -0.00000
27 0.5088 0.00000
28 0.7018 0.00000
29 0.8610 0.00000
30 1.0932 0.00000
31 1.2296 0.00000
32 1.4113 0.00000
33 1.4630 0.00000
34 1.5792 0.00000
35 1.6233 0.00000
36 1.7069 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.3215 2.00000
2 -16.7731 2.00000
3 -16.6073 2.00000
4 -16.1116 2.00000
5 -16.0524 2.00000
6 -12.8975 2.00000
7 -10.6217 2.00000
8 -9.7618 2.00000
9 -9.4345 2.00000
10 -9.3154 2.00000
11 -9.2513 2.00000
12 -9.0345 2.00000
13 -9.0134 2.00000
14 -8.8400 2.00000
15 -8.8152 2.00000
16 -8.4989 2.00000
17 -8.0038 2.00000
18 -7.9407 2.00000
19 -6.9125 2.00000
20 -6.7308 2.00000
21 -6.0057 2.00000
22 -5.8107 2.00000
23 -4.9636 0.99185
24 -0.7911 -0.00000
25 0.0105 -0.00000
26 0.1512 -0.00000
27 0.4838 0.00000
28 0.7089 0.00000
29 0.7711 0.00000
30 0.8053 0.00000
31 1.0170 0.00000
32 1.3267 0.00000
33 1.3722 0.00000
34 1.5249 0.00000
35 1.6170 0.00000
36 1.7622 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.3215 2.00000
2 -16.7731 2.00000
3 -16.6074 2.00000
4 -16.1117 2.00000
5 -16.0524 2.00000
6 -12.8975 2.00000
7 -10.6218 2.00000
8 -9.7617 2.00000
9 -9.4345 2.00000
10 -9.3151 2.00000
11 -9.2515 2.00000
12 -9.0344 2.00000
13 -9.0136 2.00000
14 -8.8398 2.00000
15 -8.8151 2.00000
16 -8.4987 2.00000
17 -8.0042 2.00000
18 -7.9404 2.00000
19 -6.9127 2.00000
20 -6.7291 2.00000
21 -6.0052 2.00000
22 -5.8110 2.00000
23 -4.9656 1.00850
24 -0.8050 -0.00000
25 -0.0877 -0.00000
26 0.1689 -0.00000
27 0.4495 0.00000
28 0.6221 0.00000
29 0.8057 0.00000
30 0.8498 0.00000
31 1.1688 0.00000
32 1.3189 0.00000
33 1.4508 0.00000
34 1.5865 0.00000
35 1.6410 0.00000
36 1.7295 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.3213 2.00000
2 -16.7731 2.00000
3 -16.6073 2.00000
4 -16.1116 2.00000
5 -16.0524 2.00000
6 -12.8975 2.00000
7 -10.6217 2.00000
8 -9.7617 2.00000
9 -9.4343 2.00000
10 -9.3151 2.00000
11 -9.2513 2.00000
12 -9.0342 2.00000
13 -9.0133 2.00000
14 -8.8397 2.00000
15 -8.8148 2.00000
16 -8.4987 2.00000
17 -8.0038 2.00000
18 -7.9401 2.00000
19 -6.9124 2.00000
20 -6.7301 2.00000
21 -6.0051 2.00000
22 -5.8103 2.00000
23 -4.9640 0.99559
24 -0.7964 -0.00000
25 0.1010 -0.00000
26 0.2720 -0.00000
27 0.4625 0.00000
28 0.6752 0.00000
29 0.7375 0.00000
30 0.8916 0.00000
31 0.9330 0.00000
32 0.9934 0.00000
33 1.1121 0.00000
34 1.2159 0.00000
35 1.4117 0.00000
36 1.5586 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
19.510 27.226 0.004 -0.000 0.009 0.007 -0.001 0.017
27.226 37.999 0.005 -0.001 0.013 0.010 -0.001 0.024
0.004 0.005 4.339 0.000 0.002 8.094 0.000 0.004
-0.000 -0.001 0.000 4.339 -0.001 0.000 8.093 -0.002
0.009 0.013 0.002 -0.001 4.344 0.004 -0.002 8.102
0.007 0.010 8.094 0.000 0.004 15.107 0.000 0.007
-0.001 -0.001 0.000 8.093 -0.002 0.000 15.106 -0.003
0.017 0.024 0.004 -0.002 8.102 0.007 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
8.932 -4.151 0.477 -0.464 1.553 -0.197 0.205 -0.661
-4.151 2.058 -0.357 0.322 -1.145 0.134 -0.137 0.449
0.477 -0.357 4.225 -0.188 0.429 -1.142 0.080 -0.229
-0.464 0.322 -0.188 3.987 -0.126 0.080 -1.028 0.067
1.553 -1.145 0.429 -0.126 4.961 -0.229 0.066 -1.572
-0.197 0.134 -1.142 0.080 -0.229 0.324 -0.033 0.100
0.205 -0.137 0.080 -1.028 0.066 -0.033 0.274 -0.028
-0.661 0.449 -0.229 0.067 -1.572 0.100 -0.028 0.516
------------------------ 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 599.72399 303.92590 377.30863 231.97551 -146.47089 89.32881
Hartree 835.44462 783.42086 847.67572 171.25408 -108.30282 80.50101
E(xc) -160.30126 -161.01354 -161.05862 0.11882 0.13770 0.00533
Local -1834.87167 -1510.52495 -1652.31536 -397.93114 258.37759 -174.05681
n-local -10.12706 -10.77006 -10.36854 -0.19719 -2.24926 -0.00798
augment -4.04513 -3.14473 -3.17160 -0.26307 0.19822 -0.07876
Kinetic 562.28313 590.55846 593.21215 -4.20241 -3.45057 4.21872
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1329787 -2.7876612 -3.9572154 0.7545953 -1.7600318 -0.0896694
in kB -7.6188646 -2.9775518 -4.2267739 0.8059970 -1.8799220 -0.0957775
external PRESSURE = -4.9410634 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
-----------------------------------------------------------------------------------------------
0.116E+03 0.109E+01 -.643E+02 -.119E+03 -.211E+01 0.642E+02 0.232E+01 0.998E+00 0.828E-01 -.329E-04 0.191E-04 -.841E-04
-.839E+02 -.141E+02 -.576E+02 0.872E+02 0.644E+01 0.499E+02 -.347E+01 0.797E+01 0.770E+01 0.700E-04 -.105E-05 0.419E-04
-.146E+01 -.678E+02 -.244E+02 0.283E+01 0.783E+02 0.162E+02 0.574E+00 -.983E+01 0.847E+01 0.179E-03 0.626E-04 0.954E-04
-.604E+02 -.241E+02 0.785E+02 0.600E+02 0.236E+02 -.756E+02 0.165E+00 0.449E+00 -.246E+01 0.221E-03 -.627E-04 0.155E-03
-.698E+02 -.846E+01 -.386E+02 0.683E+02 0.863E+01 0.382E+02 0.193E+01 0.243E-01 0.649E+00 0.138E-05 -.726E-05 -.831E-04
0.428E+02 0.903E+02 -.291E+02 -.426E+02 -.872E+02 0.288E+02 -.256E+00 -.300E+01 0.288E+00 -.171E-03 0.657E-04 -.104E-03
0.970E+02 -.258E+02 0.595E+02 -.952E+02 0.252E+02 -.571E+02 -.179E+01 0.601E+00 -.237E+01 -.950E-04 -.828E-04 0.755E-04
0.294E+02 -.192E+02 -.404E+02 -.307E+02 0.206E+02 0.429E+02 0.113E+01 -.134E+01 -.246E+01 -.225E-04 -.126E-04 -.281E-04
-.640E+02 0.616E+01 0.287E+02 0.695E+02 -.706E+01 -.298E+02 -.529E+01 0.880E+00 0.126E+01 0.959E-04 -.791E-05 0.823E-05
0.616E+00 -.608E+02 0.292E+02 -.194E+01 0.665E+02 -.308E+02 0.123E+01 -.528E+01 0.145E+01 0.426E-04 0.165E-04 0.292E-04
0.152E+02 0.309E+02 0.527E+02 -.184E+02 -.343E+02 -.562E+02 0.297E+01 0.324E+01 0.331E+01 0.207E-04 -.172E-04 0.393E-05
-.362E+02 -.535E+02 -.386E+01 0.378E+02 0.587E+02 0.345E+01 -.197E+01 -.511E+01 0.357E+00 0.221E-04 0.218E-04 -.173E-04
-.217E+02 0.152E+02 -.574E+02 0.218E+02 -.167E+02 0.624E+02 -.650E+00 0.163E+01 -.515E+01 0.236E-04 -.460E-05 0.111E-04
0.610E+02 0.339E+02 -.116E+02 -.661E+02 -.358E+02 0.122E+02 0.499E+01 0.190E+01 -.603E+00 -.541E-04 0.865E-06 -.233E-04
-.208E+02 0.323E+02 -.521E+02 0.237E+02 -.338E+02 0.565E+02 -.285E+01 0.152E+01 -.433E+01 -.237E-04 0.168E-04 -.369E-04
-.142E+02 0.453E+02 0.420E+02 0.164E+02 -.477E+02 -.463E+02 -.217E+01 0.246E+01 0.427E+01 -.359E-04 0.649E-05 0.154E-04
-.163E+01 0.199E+02 0.611E+02 0.370E+01 -.221E+02 -.656E+02 -.206E+01 0.219E+01 0.446E+01 -.501E-04 0.934E-05 0.489E-04
0.190E+02 -.620E+02 0.178E+02 -.189E+02 0.674E+02 -.185E+02 -.123E+00 -.537E+01 0.691E+00 -.324E-04 -.354E-04 0.278E-04
0.705E+02 0.112E+02 0.561E+01 -.758E+02 -.127E+02 -.528E+01 0.516E+01 0.153E+01 -.370E+00 -.235E-04 -.892E-05 0.665E-05
-.159E+01 -.270E+02 -.233E+02 0.182E+01 0.263E+02 0.227E+02 0.102E+00 -.459E+00 -.402E+00 0.417E-04 -.251E-04 -.440E-04
-.522E+02 0.315E+02 0.201E+02 0.546E+02 -.343E+02 -.228E+02 -.322E+01 0.299E+01 0.266E+01 0.253E-04 -.103E-04 -.230E-04
-.201E+02 0.446E+02 -.978E+01 0.206E+02 -.478E+02 0.104E+02 -.588E+00 0.293E+01 -.453E+00 0.370E-04 0.554E-04 -.689E-05
-----------------------------------------------------------------------------------------------
0.389E+01 -.911E+00 -.170E+02 0.533E-13 0.142E-13 0.711E-14 -.388E+01 0.913E+00 0.170E+02 0.239E-03 -.136E-05 0.679E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.33217 5.64055 7.17999 -0.042645 -0.027206 -0.010093
5.57457 6.25071 7.01051 -0.156860 0.265069 0.021963
3.84709 6.21864 6.94760 1.942971 0.621240 0.294666
6.04942 6.66827 5.22792 -0.221801 -0.046494 0.366234
7.56923 6.53819 7.89287 0.439516 0.196525 0.299935
2.35193 3.77967 7.39816 -0.031770 0.050257 0.007185
1.37184 6.14908 5.65437 -0.063768 -0.023510 0.029958
1.75662 6.29289 8.39892 -0.070531 -0.028064 0.018724
7.10198 6.49116 4.99303 0.229634 -0.024713 0.173723
5.81200 7.69185 4.95322 -0.094834 0.462050 -0.074217
5.45738 6.01967 4.57742 -0.217834 -0.165947 -0.140499
7.95874 7.56604 7.81600 -0.383926 0.018701 -0.053122
7.68516 6.20622 8.93972 -0.516617 0.087259 -0.108553
1.32684 3.40095 7.51987 -0.047909 -0.057333 0.022105
2.93174 3.47910 8.28215 0.005210 0.001193 0.038320
2.79369 3.28505 6.52088 0.004264 -0.011281 -0.033719
1.79727 5.69290 4.74811 0.009080 -0.042626 0.008987
1.39631 7.23968 5.52084 -0.019676 0.026717 0.033283
0.32275 5.83383 5.73678 -0.109154 -0.000567 -0.039943
5.30798 7.94799 8.48650 0.328323 -1.149008 -0.951287
8.24728 5.87805 7.28953 -0.899585 0.146117 -0.103572
5.84765 4.80685 7.24822 -0.082086 -0.298380 0.199922
-----------------------------------------------------------------------------------
total drift: 0.004213 0.001677 0.000697
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -106.9436322223 eV
energy without entropy= -106.8872158750 energy(sigma->0) = -106.92482677
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.684 0.978 0.248 1.911
2 0.663 0.857 0.189 1.708
3 1.236 2.944 0.004 4.184
4 0.674 1.506 0.018 2.198
5 0.680 1.400 0.017 2.097
6 0.672 1.504 0.017 2.193
7 0.672 1.503 0.017 2.193
8 0.152 0.001 0.000 0.153
9 0.163 0.002 0.000 0.166
10 0.164 0.002 0.000 0.167
11 0.163 0.002 0.000 0.166
12 0.163 0.002 0.000 0.165
13 0.162 0.002 0.000 0.164
14 0.162 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 0.164
18 0.162 0.002 0.000 0.164
19 0.162 0.002 0.000 0.164
20 0.105 0.000 0.000 0.105
21 0.158 0.002 0.000 0.160
22 0.152 0.001 0.000 0.152
--------------------------------------------------
tot 7.63 10.72 0.51 18.86
total amount of memory used by VASP MPI-rank0 99528. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1849. 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): 66.053
User time (sec): 60.329
System time (sec): 5.724
Elapsed time (sec): 68.205
Maximum memory used (kb): 732904.
Average memory used (kb): N/A
Minor page faults: 145785
Major page faults: 6
Voluntary context switches: 4236