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 23:18:12
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 0.162 0.565 0.718- 8 1.50 3 1.66 6 1.88 7 1.89
2 0.377 0.596 0.688- 22 1.49 3 1.68 4 1.89 5 2.00
3 0.266 0.619 0.706- 1 1.66 2 1.68
4 0.405 0.658 0.515- 11 1.09 10 1.09 9 1.09 2 1.89
5 0.488 0.652 0.785- 13 1.10 12 1.11 21 1.13 2 2.00
6 0.158 0.379 0.740- 15 1.10 16 1.10 14 1.10 1 1.88
7 0.095 0.616 0.567- 18 1.10 17 1.10 19 1.10 1 1.89
8 0.119 0.629 0.839- 1 1.50
9 0.475 0.648 0.488- 4 1.09
10 0.387 0.763 0.502- 4 1.09
11 0.365 0.601 0.445- 4 1.09
12 0.520 0.751 0.777- 5 1.11
13 0.504 0.620 0.888- 5 1.10
14 0.089 0.343 0.751- 6 1.10
15 0.196 0.347 0.828- 6 1.10
16 0.187 0.328 0.652- 6 1.10
17 0.121 0.570 0.475- 7 1.10
18 0.094 0.724 0.552- 7 1.10
19 0.025 0.583 0.577- 7 1.10
20 0.338 0.848 0.878-
21 0.534 0.586 0.724- 5 1.13
22 0.389 0.449 0.704- 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)
0.161613180 0.565332180 0.718332550
0.376825130 0.595885920 0.688343130
0.266408750 0.618833440 0.706270450
0.404917890 0.657817770 0.515166010
0.487627920 0.651636240 0.784914050
0.158085400 0.378663280 0.739682910
0.094848760 0.615705200 0.566730360
0.119329610 0.629238480 0.838555850
0.475135350 0.647805470 0.488167010
0.386623480 0.762593070 0.502297510
0.364734240 0.600935990 0.445071180
0.520193870 0.751159240 0.776846100
0.503695590 0.619515390 0.887581660
0.089095310 0.342720220 0.751390140
0.195786140 0.346960280 0.828282680
0.186716510 0.328075700 0.652117650
0.120719270 0.569898920 0.474676700
0.093998650 0.724495990 0.551825820
0.024852090 0.583343720 0.576776470
0.338440100 0.847783370 0.877753570
0.533719790 0.586228560 0.723576320
0.389229730 0.449022890 0.704457570
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)
0.16161318 0.56533218 0.71833255
0.37682513 0.59588592 0.68834313
0.26640875 0.61883344 0.70627045
0.40491789 0.65781777 0.51516601
0.48762792 0.65163624 0.78491405
0.15808540 0.37866328 0.73968291
0.09484876 0.61570520 0.56673036
0.11932961 0.62923848 0.83855585
0.47513535 0.64780547 0.48816701
0.38662348 0.76259307 0.50229751
0.36473424 0.60093599 0.44507118
0.52019387 0.75115924 0.77684610
0.50369559 0.61951539 0.88758166
0.08909531 0.34272022 0.75139014
0.19578614 0.34696028 0.82828268
0.18671651 0.32807570 0.65211765
0.12071927 0.56989892 0.47467670
0.09399865 0.72449599 0.55182582
0.02485209 0.58334372 0.57677647
0.33844010 0.84778337 0.87775357
0.53371979 0.58622856 0.72357632
0.38922973 0.44902289 0.70445757
position of ions in cartesian coordinates (Angst):
2.42419770 5.65332180 7.18332550
5.65237695 5.95885920 6.88343130
3.99613125 6.18833440 7.06270450
6.07376835 6.57817770 5.15166010
7.31441880 6.51636240 7.84914050
2.37128100 3.78663280 7.39682910
1.42273140 6.15705200 5.66730360
1.78994415 6.29238480 8.38555850
7.12703025 6.47805470 4.88167010
5.79935220 7.62593070 5.02297510
5.47101360 6.00935990 4.45071180
7.80290805 7.51159240 7.76846100
7.55543385 6.19515390 8.87581660
1.33642965 3.42720220 7.51390140
2.93679210 3.46960280 8.28282680
2.80074765 3.28075700 6.52117650
1.81078905 5.69898920 4.74676700
1.40997975 7.24495990 5.51825820
0.37278135 5.83343720 5.76776470
5.07660150 8.47783370 8.77753570
8.00579685 5.86228560 7.23576320
5.83844595 4.49022890 7.04457570
--------------------------------------------------------------------------------------------------------
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 99527. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1848. 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 1426
Maximum index for augmentation-charges 1098 (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) : 0.2829124E+03 (-0.1138738E+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 = 1303.92090056
-Hartree energ DENC = -2292.07991250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85909426
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.01728987
eigenvalues EBANDS = -273.59099264
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 282.91237285 eV
energy without entropy = 282.92966272 energy(sigma->0) = 282.91813614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3127720E+03 (-0.3027152E+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 = 1303.92090056
-Hartree energ DENC = -2292.07991250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85909426
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.00462346
eigenvalues EBANDS = -586.37563491
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.85960301 eV
energy without entropy = -29.85497955 energy(sigma->0) = -29.85806185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.8635165E+02 (-0.8591159E+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 = 1303.92090056
-Hartree energ DENC = -2292.07991250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85909426
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05600224
eigenvalues EBANDS = -672.67590959
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.21125647 eV
energy without entropy = -116.15525423 energy(sigma->0) = -116.19258906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.5814138E+01 (-0.5797988E+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 = 1303.92090056
-Hartree energ DENC = -2292.07991250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85909426
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641044
eigenvalues EBANDS = -678.48963928
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.02539436 eV
energy without entropy = -121.96898392 energy(sigma->0) = -122.00659088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 424
total energy-change (2. order) :-0.1565152E+00 (-0.1564368E+00)
number of electron 45.0000006 magnetization
augmentation part 1.2955508 magnetization
Broyden mixing:
rms(total) = 0.20314E+01 rms(broyden)= 0.20308E+01
rms(prec ) = 0.23887E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2292.07991250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.85909426
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641867
eigenvalues EBANDS = -678.64614624
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.18190955 eV
energy without entropy = -122.12549088 energy(sigma->0) = -122.16310333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) : 0.1278516E+02 (-0.3478212E+01)
number of electron 45.0000006 magnetization
augmentation part 1.0004859 magnetization
Broyden mixing:
rms(total) = 0.99589E+00 rms(broyden)= 0.99564E+00
rms(prec ) = 0.10978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
1.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2388.22456234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.64878152
PAW double counting = 1910.62300194 -1880.61560708
entropy T*S EENTRO = -0.05641825
eigenvalues EBANDS = -574.53631248
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.39674608 eV
energy without entropy = -109.34032782 energy(sigma->0) = -109.37793999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1442654E+01 (-0.4928650E+00)
number of electron 45.0000006 magnetization
augmentation part 0.9331533 magnetization
Broyden mixing:
rms(total) = 0.50292E+00 rms(broyden)= 0.50281E+00
rms(prec ) = 0.55637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
1.3593 1.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2430.58856082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.47177802
PAW double counting = 2977.87433519 -2948.03093192
entropy T*S EENTRO = -0.05641786
eigenvalues EBANDS = -533.38866538
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.95409216 eV
energy without entropy = -107.89767429 energy(sigma->0) = -107.93528620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.5024983E+00 (-0.5208460E-01)
number of electron 45.0000006 magnetization
augmentation part 0.9510672 magnetization
Broyden mixing:
rms(total) = 0.17504E+00 rms(broyden)= 0.17502E+00
rms(prec ) = 0.21503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5066
2.2770 1.1214 1.1214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2449.81871508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.87914277
PAW double counting = 3435.71010209 -3405.84889475
entropy T*S EENTRO = -0.05641758
eigenvalues EBANDS = -515.08118193
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.45159387 eV
energy without entropy = -107.39517629 energy(sigma->0) = -107.43278801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1614309E+00 (-0.2107706E-01)
number of electron 45.0000006 magnetization
augmentation part 0.9404228 magnetization
Broyden mixing:
rms(total) = 0.47094E-01 rms(broyden)= 0.47063E-01
rms(prec ) = 0.77763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
2.1976 1.3453 0.9913 0.9913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2469.18901960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.09046568
PAW double counting = 3723.46601479 -3693.63612498
entropy T*S EENTRO = -0.05641663
eigenvalues EBANDS = -496.72945288
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29016301 eV
energy without entropy = -107.23374638 energy(sigma->0) = -107.27135747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1006102E-01 (-0.1126381E-02)
number of electron 45.0000006 magnetization
augmentation part 0.9406222 magnetization
Broyden mixing:
rms(total) = 0.31665E-01 rms(broyden)= 0.31663E-01
rms(prec ) = 0.58741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6576
2.5170 2.5170 1.0741 1.0741 1.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2472.44558766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.16950636
PAW double counting = 3705.54203482 -3675.68959697
entropy T*S EENTRO = -0.05641658
eigenvalues EBANDS = -493.56441258
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.28010200 eV
energy without entropy = -107.22368542 energy(sigma->0) = -107.26129647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.9200671E-02 (-0.3291223E-02)
number of electron 45.0000006 magnetization
augmentation part 0.9427705 magnetization
Broyden mixing:
rms(total) = 0.24590E-01 rms(broyden)= 0.24582E-01
rms(prec ) = 0.34896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
2.6268 2.6268 1.0778 1.0778 0.9549 0.9549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2482.01688172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44950394
PAW double counting = 3671.15670048 -3641.26617525
entropy T*S EENTRO = -0.05641596
eigenvalues EBANDS = -484.30200344
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.27090133 eV
energy without entropy = -107.21448537 energy(sigma->0) = -107.25209601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.1673485E-02 (-0.4865484E-03)
number of electron 45.0000006 magnetization
augmentation part 0.9398867 magnetization
Broyden mixing:
rms(total) = 0.11892E-01 rms(broyden)= 0.11888E-01
rms(prec ) = 0.22135E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
2.9252 2.5459 1.2751 1.2751 0.9634 1.0004 1.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2483.36419661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.48150374
PAW double counting = 3668.55106682 -3638.66615295
entropy T*S EENTRO = -0.05641544
eigenvalues EBANDS = -482.98275098
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.27257481 eV
energy without entropy = -107.21615938 energy(sigma->0) = -107.25376967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5431718E-02 (-0.4185680E-03)
number of electron 45.0000006 magnetization
augmentation part 0.9396510 magnetization
Broyden mixing:
rms(total) = 0.86095E-02 rms(broyden)= 0.86059E-02
rms(prec ) = 0.14745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6348
3.5514 2.4947 1.6216 0.9329 1.1896 1.1896 1.0494 1.0494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2485.49354991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51558987
PAW double counting = 3665.34876134 -3635.46156256
entropy T*S EENTRO = -0.05641496
eigenvalues EBANDS = -480.89520092
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.27800653 eV
energy without entropy = -107.22159157 energy(sigma->0) = -107.25920154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3907547E-02 (-0.1632652E-03)
number of electron 45.0000006 magnetization
augmentation part 0.9392776 magnetization
Broyden mixing:
rms(total) = 0.36673E-02 rms(broyden)= 0.36666E-02
rms(prec ) = 0.77981E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
5.1316 2.4861 2.4861 1.0857 1.0857 1.2143 0.9444 1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2487.10864014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53380560
PAW double counting = 3661.36708341 -3631.48079659
entropy T*S EENTRO = -0.05641462
eigenvalues EBANDS = -479.30132235
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.28191408 eV
energy without entropy = -107.22549945 energy(sigma->0) = -107.26310920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 344
total energy-change (2. order) :-0.4276667E-02 (-0.4614328E-04)
number of electron 45.0000006 magnetization
augmentation part 0.9396188 magnetization
Broyden mixing:
rms(total) = 0.22994E-02 rms(broyden)= 0.22991E-02
rms(prec ) = 0.44971E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9125
5.8209 2.8026 2.4775 1.7160 1.0987 1.0987 1.0809 1.0809 0.9255 1.0235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2487.86880693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.53138523
PAW double counting = 3661.17979094 -3631.29370151
entropy T*S EENTRO = -0.05641470
eigenvalues EBANDS = -478.54281438
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.28619074 eV
energy without entropy = -107.22977604 energy(sigma->0) = -107.26738584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4119420E-02 (-0.4184043E-04)
number of electron 45.0000006 magnetization
augmentation part 0.9396155 magnetization
Broyden mixing:
rms(total) = 0.15236E-02 rms(broyden)= 0.15234E-02
rms(prec ) = 0.25611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0054
6.5519 3.3754 2.3439 2.3439 1.0669 1.0669 1.2807 1.0516 1.0516 1.0101
0.9160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2488.04913045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52480379
PAW double counting = 3663.82123302 -3633.93499643
entropy T*S EENTRO = -0.05641483
eigenvalues EBANDS = -478.36017587
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29031016 eV
energy without entropy = -107.23389533 energy(sigma->0) = -107.27150522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.1696487E-02 (-0.2005996E-04)
number of electron 45.0000006 magnetization
augmentation part 0.9394165 magnetization
Broyden mixing:
rms(total) = 0.10459E-02 rms(broyden)= 0.10457E-02
rms(prec ) = 0.15430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0426
6.9226 3.8494 2.3739 2.3739 1.6664 1.0809 1.0809 1.2177 1.0413 1.0413
0.9312 0.9312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2488.08343697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52164677
PAW double counting = 3664.47664903 -3634.59045757
entropy T*S EENTRO = -0.05641482
eigenvalues EBANDS = -478.32436370
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29200665 eV
energy without entropy = -107.23559183 energy(sigma->0) = -107.27320171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 364
total energy-change (2. order) :-0.5572030E-03 (-0.5170280E-05)
number of electron 45.0000006 magnetization
augmentation part 0.9395212 magnetization
Broyden mixing:
rms(total) = 0.61593E-03 rms(broyden)= 0.61553E-03
rms(prec ) = 0.89790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1164
7.3894 4.3973 2.5566 2.5566 1.6319 1.6319 1.0761 1.0761 1.2572 1.0249
1.0249 0.9451 0.9451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2488.07153196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51979492
PAW double counting = 3663.98085981 -3634.09430610
entropy T*S EENTRO = -0.05641482
eigenvalues EBANDS = -478.33533633
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29256385 eV
energy without entropy = -107.23614904 energy(sigma->0) = -107.27375892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 280
total energy-change (2. order) :-0.2855054E-03 (-0.1888013E-05)
number of electron 45.0000006 magnetization
augmentation part 0.9395200 magnetization
Broyden mixing:
rms(total) = 0.25129E-03 rms(broyden)= 0.25125E-03
rms(prec ) = 0.40325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1821
7.7749 5.1875 2.8733 2.4855 2.0712 1.5709 1.0811 1.0811 1.3084 1.0248
1.0248 1.1541 0.9353 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2488.08340457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52018419
PAW double counting = 3663.74878260 -3633.86217057
entropy T*S EENTRO = -0.05641477
eigenvalues EBANDS = -478.32419684
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29284936 eV
energy without entropy = -107.23643459 energy(sigma->0) = -107.27404444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.9475900E-04 (-0.7222725E-06)
number of electron 45.0000006 magnetization
augmentation part 0.9395275 magnetization
Broyden mixing:
rms(total) = 0.18681E-03 rms(broyden)= 0.18672E-03
rms(prec ) = 0.26928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1699
7.8408 5.4533 2.9907 2.5329 2.2387 1.6240 1.6240 1.0826 1.0826 1.0309
1.0309 1.1507 1.0520 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2488.08240348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52001421
PAW double counting = 3663.66625898 -3633.77968940
entropy T*S EENTRO = -0.05641476
eigenvalues EBANDS = -478.32508029
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29294412 eV
energy without entropy = -107.23652936 energy(sigma->0) = -107.27413920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 272
total energy-change (2. order) :-0.3664894E-04 (-0.1835857E-06)
number of electron 45.0000006 magnetization
augmentation part 0.9395272 magnetization
Broyden mixing:
rms(total) = 0.92425E-04 rms(broyden)= 0.92409E-04
rms(prec ) = 0.14671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2122
8.1325 5.7370 3.5087 2.6060 2.3123 1.8313 1.8313 1.0821 1.0821 1.3007
1.0368 1.0368 1.0025 1.0025 0.9304 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2488.09083182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52016877
PAW double counting = 3663.68849721 -3633.80197535
entropy T*S EENTRO = -0.05641476
eigenvalues EBANDS = -478.31679544
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29298077 eV
energy without entropy = -107.23656601 energy(sigma->0) = -107.27417585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.2012342E-04 (-0.1695425E-06)
number of electron 45.0000006 magnetization
augmentation part 0.9395204 magnetization
Broyden mixing:
rms(total) = 0.48481E-04 rms(broyden)= 0.48461E-04
rms(prec ) = 0.75046E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2187
8.2844 5.8792 3.8757 2.6802 2.4277 2.0975 1.5306 1.5306 1.0823 1.0823
1.0327 1.0327 1.1320 1.1320 0.9482 0.9848 0.9848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2488.09506186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52018176
PAW double counting = 3663.68957511 -3633.80309275
entropy T*S EENTRO = -0.05641475
eigenvalues EBANDS = -478.31255901
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29300089 eV
energy without entropy = -107.23658614 energy(sigma->0) = -107.27419597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.5231047E-05 (-0.5663497E-07)
number of electron 45.0000006 magnetization
augmentation part 0.9395204 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1303.92090056
-Hartree energ DENC = -2488.09647185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52015288
PAW double counting = 3663.70046003 -3633.81398589
entropy T*S EENTRO = -0.05641475
eigenvalues EBANDS = -478.31111716
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.29300612 eV
energy without entropy = -107.23659137 energy(sigma->0) = -107.27420120
--------------------------------------------------------------------------------------------------------
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 -92.7940 2 -93.1460 3 -79.7384 4 -57.3602 5 -57.6843
6 -57.4170 7 -57.4331 8 -39.5666 9 -41.2331 10 -41.2307
11 -41.2281 12 -41.0335 13 -41.0619 14 -41.2255 15 -41.1733
16 -41.1958 17 -41.1942 18 -41.1653 19 -41.2266 20 -41.1571
21 -41.1391 22 -39.6480
E-fermi : -5.3186 XC(G=0): -1.8397 alpha+bet : -0.9131
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6248 2.00000
2 -16.8140 2.00000
3 -16.6661 2.00000
4 -16.1189 2.00000
5 -16.0210 2.00000
6 -13.0249 2.00000
7 -10.6813 2.00000
8 -9.8165 2.00000
9 -9.5236 2.00000
10 -9.3326 2.00000
11 -9.1560 2.00000
12 -9.0648 2.00000
13 -8.8809 2.00000
14 -8.7704 2.00000
15 -8.6730 2.00000
16 -8.2893 2.00000
17 -8.1590 2.00000
18 -7.9947 2.00000
19 -6.9201 2.00000
20 -6.7797 2.00000
21 -6.1205 2.00000
22 -6.0650 2.00000
23 -5.3190 1.00306
24 -0.2979 -0.00000
25 0.0455 0.00000
26 0.2520 0.00000
27 0.5182 0.00000
28 0.7445 0.00000
29 0.8710 0.00000
30 1.0547 0.00000
31 1.3094 0.00000
32 1.3969 0.00000
33 1.4924 0.00000
34 1.5848 0.00000
35 1.6647 0.00000
36 1.7042 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.6248 2.00000
2 -16.8139 2.00000
3 -16.6660 2.00000
4 -16.1189 2.00000
5 -16.0210 2.00000
6 -13.0248 2.00000
7 -10.6813 2.00000
8 -9.8167 2.00000
9 -9.5236 2.00000
10 -9.3327 2.00000
11 -9.1560 2.00000
12 -9.0648 2.00000
13 -8.8808 2.00000
14 -8.7704 2.00000
15 -8.6730 2.00000
16 -8.2894 2.00000
17 -8.1588 2.00000
18 -7.9948 2.00000
19 -6.9202 2.00000
20 -6.7799 2.00000
21 -6.1210 2.00000
22 -6.0652 2.00000
23 -5.3176 0.99146
24 -0.1892 -0.00000
25 0.1013 0.00000
26 0.2313 0.00000
27 0.4739 0.00000
28 0.7092 0.00000
29 0.7418 0.00000
30 0.9063 0.00000
31 1.0912 0.00000
32 1.3689 0.00000
33 1.4641 0.00000
34 1.5380 0.00000
35 1.6518 0.00000
36 1.7387 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.6248 2.00000
2 -16.8139 2.00000
3 -16.6661 2.00000
4 -16.1189 2.00000
5 -16.0210 2.00000
6 -13.0248 2.00000
7 -10.6813 2.00000
8 -9.8167 2.00000
9 -9.5235 2.00000
10 -9.3325 2.00000
11 -9.1558 2.00000
12 -9.0648 2.00000
13 -8.8808 2.00000
14 -8.7706 2.00000
15 -8.6725 2.00000
16 -8.2896 2.00000
17 -8.1589 2.00000
18 -7.9950 2.00000
19 -6.9203 2.00000
20 -6.7792 2.00000
21 -6.1206 2.00000
22 -6.0645 2.00000
23 -5.3197 1.00916
24 -0.1340 -0.00000
25 -0.0025 -0.00000
26 0.2455 0.00000
27 0.4544 0.00000
28 0.6121 0.00000
29 0.8034 0.00000
30 0.9455 0.00000
31 1.1776 0.00000
32 1.3204 0.00000
33 1.4521 0.00000
34 1.5659 0.00000
35 1.6137 0.00000
36 1.7222 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.6247 2.00000
2 -16.8139 2.00000
3 -16.6659 2.00000
4 -16.1189 2.00000
5 -16.0210 2.00000
6 -13.0248 2.00000
7 -10.6812 2.00000
8 -9.8168 2.00000
9 -9.5234 2.00000
10 -9.3325 2.00000
11 -9.1556 2.00000
12 -9.0646 2.00000
13 -8.8805 2.00000
14 -8.7704 2.00000
15 -8.6724 2.00000
16 -8.2895 2.00000
17 -8.1583 2.00000
18 -7.9947 2.00000
19 -6.9202 2.00000
20 -6.7793 2.00000
21 -6.1209 2.00000
22 -6.0644 2.00000
23 -5.3182 0.99631
24 -0.0753 -0.00000
25 0.1254 0.00000
26 0.2611 0.00000
27 0.5503 0.00000
28 0.6803 0.00000
29 0.7061 0.00000
30 0.8440 0.00000
31 0.9107 0.00000
32 1.0986 0.00000
33 1.1870 0.00000
34 1.3034 0.00000
35 1.3871 0.00000
36 1.5503 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
19.531 27.256 0.006 -0.002 0.014 0.011 -0.004 0.026
27.256 38.041 0.008 -0.003 0.019 0.015 -0.005 0.036
0.006 0.008 4.340 0.000 0.002 8.097 0.000 0.003
-0.002 -0.003 0.000 4.340 -0.001 0.000 8.096 -0.002
0.014 0.019 0.002 -0.001 4.345 0.003 -0.002 8.104
0.011 0.015 8.097 0.000 0.003 15.113 0.001 0.006
-0.004 -0.005 0.000 8.096 -0.002 0.001 15.112 -0.003
0.026 0.036 0.003 -0.002 8.104 0.006 -0.003 15.127
total augmentation occupancy for first ion, spin component: 1
8.452 -3.864 0.292 -0.248 1.278 -0.120 0.114 -0.546
-3.864 1.891 -0.249 0.187 -0.999 0.090 -0.082 0.388
0.292 -0.249 4.031 -0.105 0.315 -1.068 0.048 -0.185
-0.248 0.187 -0.105 3.790 0.025 0.048 -0.955 0.003
1.278 -0.999 0.315 0.025 4.789 -0.186 0.003 -1.513
-0.120 0.090 -1.068 0.048 -0.186 0.297 -0.020 0.083
0.114 -0.082 0.048 -0.955 0.003 -0.020 0.249 -0.002
-0.546 0.388 -0.185 0.003 -1.513 0.083 -0.002 0.494
------------------------ 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 564.41393 331.11774 408.38822 211.48464 -130.69520 76.26415
Hartree 792.14231 813.95060 882.00165 160.74539 -99.40603 66.66173
E(xc) -160.51530 -161.25929 -161.27084 0.11546 0.07069 0.00866
Local -1755.88036 -1569.27320 -1718.63158 -369.40864 235.38246 -148.14365
n-local -9.56355 -10.10061 -10.69675 0.17350 -1.80626 0.38767
augment -4.10310 -3.23475 -3.12863 -0.15966 0.09600 -0.03843
Kinetic 560.12874 592.17079 596.42907 -4.05394 -3.58804 3.81716
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6169421 -1.8683242 -2.1484563 -1.1032521 0.0536245 -1.0427083
in kB -9.2039129 -1.9955911 -2.2948053 -1.1784037 0.0572773 -1.1137358
external PRESSURE = -4.4981031 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
-----------------------------------------------------------------------------------------------
0.110E+03 -.753E+01 -.546E+02 -.114E+03 0.560E+01 0.552E+02 0.419E+01 0.190E+01 -.570E+00 0.200E-03 0.918E-04 -.465E-04
-.875E+02 0.265E+02 -.299E+02 0.916E+02 -.313E+02 0.246E+02 -.321E+01 0.502E+01 0.521E+01 -.220E-03 0.177E-03 0.388E-04
0.610E+01 -.769E+02 -.470E+02 -.723E+01 0.901E+02 0.464E+02 0.192E+01 -.129E+02 0.921E+00 -.426E-05 0.150E-03 0.758E-04
-.599E+02 -.231E+02 0.837E+02 0.597E+02 0.221E+02 -.808E+02 -.744E-01 0.767E+00 -.260E+01 0.749E-04 0.460E-04 0.224E-03
-.725E+02 -.212E+02 -.524E+02 0.686E+02 0.217E+02 0.520E+02 0.412E+01 -.719E+00 0.192E+00 0.340E-04 0.150E-03 0.237E-04
0.478E+02 0.884E+02 -.281E+02 -.476E+02 -.854E+02 0.278E+02 -.157E+00 -.288E+01 0.191E+00 -.600E-04 0.139E-03 -.588E-04
0.926E+02 -.275E+02 0.561E+02 -.907E+02 0.269E+02 -.536E+02 -.179E+01 0.606E+00 -.245E+01 0.339E-05 -.359E-04 0.151E-03
0.306E+02 -.193E+02 -.395E+02 -.317E+02 0.206E+02 0.418E+02 0.129E+01 -.128E+01 -.241E+01 -.117E-04 -.821E-06 -.240E-04
-.646E+02 0.198E+01 0.304E+02 0.701E+02 -.257E+01 -.317E+02 -.531E+01 0.465E+00 0.142E+01 0.474E-04 0.104E-04 0.195E-04
0.229E+01 -.627E+02 0.233E+02 -.377E+01 0.683E+02 -.239E+02 0.138E+01 -.530E+01 0.709E+00 0.292E-04 -.240E-04 0.553E-04
0.174E+02 0.268E+02 0.551E+02 -.207E+02 -.299E+02 -.592E+02 0.311E+01 0.291E+01 0.362E+01 0.194E-04 0.168E-04 0.376E-04
-.403E+02 -.529E+02 -.462E+01 0.419E+02 0.576E+02 0.409E+01 -.242E+01 -.466E+01 0.316E+00 0.283E-04 0.322E-04 -.309E-05
-.273E+02 0.138E+02 -.581E+02 0.280E+02 -.155E+02 0.632E+02 -.130E+01 0.154E+01 -.500E+01 0.290E-04 0.140E-04 0.216E-04
0.620E+02 0.327E+02 -.113E+02 -.670E+02 -.344E+02 0.119E+02 0.501E+01 0.181E+01 -.580E+00 -.436E-04 0.105E-04 -.124E-04
-.190E+02 0.332E+02 -.523E+02 0.219E+02 -.348E+02 0.568E+02 -.279E+01 0.160E+01 -.437E+01 -.220E-04 0.324E-04 -.406E-04
-.125E+02 0.456E+02 0.422E+02 0.146E+02 -.482E+02 -.465E+02 -.211E+01 0.253E+01 0.428E+01 -.288E-04 0.259E-04 0.313E-04
-.173E+00 0.195E+02 0.609E+02 0.212E+01 -.218E+02 -.655E+02 -.187E+01 0.222E+01 0.455E+01 -.213E-04 -.292E-06 0.262E-04
0.199E+02 -.615E+02 0.178E+02 -.199E+02 0.670E+02 -.185E+02 0.833E-01 -.537E+01 0.768E+00 -.197E-04 0.567E-05 0.348E-04
0.702E+02 0.111E+02 0.463E+01 -.752E+02 -.127E+02 -.411E+01 0.509E+01 0.153E+01 -.417E+00 -.635E-04 -.135E-04 0.214E-04
-.134E+01 -.199E+02 -.157E+02 0.136E+01 0.198E+02 0.156E+02 0.193E-01 -.130E-01 -.178E-01 0.306E-04 -.325E-04 -.543E-04
-.556E+02 0.305E+02 0.187E+02 0.581E+02 -.330E+02 -.211E+02 -.311E+01 0.278E+01 0.255E+01 0.531E-04 -.195E-05 -.194E-04
-.196E+02 0.470E+02 -.530E+01 0.200E+02 -.502E+02 0.557E+01 -.407E+00 0.302E+01 -.359E+00 0.598E-05 0.274E-04 0.115E-04
-----------------------------------------------------------------------------------------------
-.167E+01 0.439E+01 -.594E+01 0.178E-13 0.497E-13 0.293E-13 0.166E+01 -.440E+01 0.595E+01 0.604E-04 0.821E-03 0.514E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.42420 5.65332 7.18333 -0.105296 -0.032502 0.010175
5.65238 5.95886 6.88343 0.846688 0.213409 -0.077435
3.99613 6.18833 7.06270 0.791927 0.309264 0.344201
6.07377 6.57818 5.15166 -0.292266 -0.154644 0.365799
7.31442 6.51636 7.84914 0.312765 -0.288299 -0.216712
2.37128 3.78663 7.39683 0.031918 0.091552 -0.030724
1.42273 6.15705 5.66730 0.091010 -0.009960 0.044664
1.78994 6.29238 8.38556 0.139469 0.021619 -0.037009
7.12703 6.47805 4.88167 0.201723 -0.123569 0.059260
5.79935 7.62593 5.02298 -0.099736 0.336534 0.068416
5.47101 6.00936 4.45071 -0.207984 -0.236398 -0.481071
7.80291 7.51159 7.76846 -0.756525 0.005890 -0.215211
7.55543 6.19515 8.87582 -0.637570 -0.103433 0.096212
1.33643 3.42720 7.51390 0.000858 0.078851 -0.002978
2.93679 3.46960 8.28283 0.049271 -0.029556 0.053446
2.80075 3.28076 6.52118 0.044990 -0.058013 -0.047745
1.81079 5.69899 4.74677 0.077640 -0.031940 -0.046646
1.40998 7.24496 5.51826 0.054687 0.076038 0.026904
0.37278 5.83344 5.76776 0.068109 -0.026896 0.107203
5.07660 8.47783 8.77754 0.039554 -0.097827 -0.071301
8.00580 5.86229 7.23576 -0.573734 0.237513 0.143338
5.83845 4.49023 7.04458 -0.077499 -0.177635 -0.092784
-----------------------------------------------------------------------------------
total drift: -0.014642 -0.011474 0.009494
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -107.2930061217 eV
energy without entropy= -107.2365913670 energy(sigma->0) = -107.27420120
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.680 0.959 0.234 1.873
2 0.673 0.911 0.218 1.802
3 1.231 2.954 0.004 4.189
4 0.674 1.512 0.018 2.203
5 0.671 1.440 0.017 2.128
6 0.671 1.502 0.017 2.191
7 0.671 1.499 0.017 2.187
8 0.151 0.001 0.000 0.152
9 0.163 0.002 0.000 0.166
10 0.163 0.002 0.000 0.166
11 0.165 0.002 0.000 0.168
12 0.160 0.002 0.000 0.162
13 0.162 0.002 0.000 0.164
14 0.161 0.002 0.000 0.163
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 0.161 0.002 0.000 0.163
20 0.098 0.000 0.000 0.098
21 0.156 0.002 0.000 0.158
22 0.153 0.001 0.000 0.154
--------------------------------------------------
tot 7.61 10.80 0.53 18.94
total amount of memory used by VASP MPI-rank0 99527. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1848. 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): 65.633
User time (sec): 60.219
System time (sec): 5.414
Elapsed time (sec): 67.175
Maximum memory used (kb): 735024.
Average memory used (kb): N/A
Minor page faults: 157511
Major page faults: 4
Voluntary context switches: 4269