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 23:18:17
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 0.147 0.564 0.713- 8 1.50 3 1.64 7 1.86 6 1.87
2 0.355 0.644 0.704- 22 1.50 20 1.53 3 1.65 4 1.88
3 0.247 0.625 0.683- 1 1.64 2 1.65
4 0.403 0.679 0.534- 10 1.09 9 1.10 11 1.10 2 1.88
5 0.551 0.648 0.799- 21 1.08 13 1.09 12 1.09
6 0.153 0.379 0.738- 14 1.10 15 1.10 16 1.10 1 1.87
7 0.081 0.612 0.563- 19 1.10 18 1.10 17 1.10 1 1.86
8 0.112 0.630 0.837- 1 1.50
9 0.474 0.662 0.520- 4 1.10
10 0.385 0.778 0.498- 4 1.09
11 0.368 0.605 0.470- 4 1.10
12 0.552 0.755 0.776- 5 1.09
13 0.529 0.615 0.898- 5 1.09
14 0.085 0.339 0.753- 6 1.10
15 0.193 0.351 0.826- 6 1.10
16 0.182 0.328 0.651- 6 1.10
17 0.110 0.566 0.473- 7 1.10
18 0.084 0.721 0.549- 7 1.10
19 0.012 0.580 0.572- 7 1.10
20 0.369 0.742 0.820- 2 1.53
21 0.585 0.578 0.734- 5 1.08
22 0.390 0.509 0.744- 2 1.50
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)
0.147317100 0.563975180 0.713099240
0.354998530 0.643774810 0.704491910
0.246537010 0.624894010 0.683248760
0.402564020 0.678686310 0.533909690
0.551248360 0.648272100 0.799320250
0.152617770 0.378632980 0.738356290
0.081404380 0.611822680 0.562722450
0.111829240 0.629896440 0.836795900
0.474096820 0.661888920 0.519659980
0.385331030 0.778215690 0.497654850
0.368094500 0.605392290 0.470122660
0.552029420 0.755344330 0.776437910
0.528745190 0.615037230 0.897944010
0.084812630 0.339404870 0.753324460
0.192735090 0.351346520 0.826345220
0.181603080 0.328291310 0.650595110
0.110444540 0.565791230 0.472614520
0.083623040 0.720980700 0.549220550
0.011750360 0.579945010 0.572409790
0.369290640 0.741814950 0.819546880
0.584510540 0.578004610 0.733622530
0.390300150 0.508893700 0.743856580
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)
0.14731710 0.56397518 0.71309924
0.35499853 0.64377481 0.70449191
0.24653701 0.62489401 0.68324876
0.40256402 0.67868631 0.53390969
0.55124836 0.64827210 0.79932025
0.15261777 0.37863298 0.73835629
0.08140438 0.61182268 0.56272245
0.11182924 0.62989644 0.83679590
0.47409682 0.66188892 0.51965998
0.38533103 0.77821569 0.49765485
0.36809450 0.60539229 0.47012266
0.55202942 0.75534433 0.77643791
0.52874519 0.61503723 0.89794401
0.08481263 0.33940487 0.75332446
0.19273509 0.35134652 0.82634522
0.18160308 0.32829131 0.65059511
0.11044454 0.56579123 0.47261452
0.08362304 0.72098070 0.54922055
0.01175036 0.57994501 0.57240979
0.36929064 0.74181495 0.81954688
0.58451054 0.57800461 0.73362253
0.39030015 0.50889370 0.74385658
position of ions in cartesian coordinates (Angst):
2.20975650 5.63975180 7.13099240
5.32497795 6.43774810 7.04491910
3.69805515 6.24894010 6.83248760
6.03846030 6.78686310 5.33909690
8.26872540 6.48272100 7.99320250
2.28926655 3.78632980 7.38356290
1.22106570 6.11822680 5.62722450
1.67743860 6.29896440 8.36795900
7.11145230 6.61888920 5.19659980
5.77996545 7.78215690 4.97654850
5.52141750 6.05392290 4.70122660
8.28044130 7.55344330 7.76437910
7.93117785 6.15037230 8.97944010
1.27218945 3.39404870 7.53324460
2.89102635 3.51346520 8.26345220
2.72404620 3.28291310 6.50595110
1.65666810 5.65791230 4.72614520
1.25434560 7.20980700 5.49220550
0.17625540 5.79945010 5.72409790
5.53935960 7.41814950 8.19546880
8.76765810 5.78004610 7.33622530
5.85450225 5.08893700 7.43856580
--------------------------------------------------------------------------------------------------------
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 1419
Maximum index for augmentation-charges 1097 (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 : 328
total energy-change (2. order) : 0.2773734E+03 (-0.1145477E+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 = 1208.62874527
-Hartree energ DENC = -2193.96748318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83589055
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.02121130
eigenvalues EBANDS = -281.92312002
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 277.37339435 eV
energy without entropy = 277.39460565 energy(sigma->0) = 277.38046478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3064999E+03 (-0.2943155E+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 = 1208.62874527
-Hartree energ DENC = -2193.96748318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83589055
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.02244098
eigenvalues EBANDS = -588.42175675
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.12647206 eV
energy without entropy = -29.10403108 energy(sigma->0) = -29.11899173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.8733072E+02 (-0.8695676E+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 = 1208.62874527
-Hartree energ DENC = -2193.96748318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83589055
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.03720745
eigenvalues EBANDS = -675.73771027
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.45719205 eV
energy without entropy = -116.41998460 energy(sigma->0) = -116.44478956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.6158952E+01 (-0.6120499E+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 = 1208.62874527
-Hartree energ DENC = -2193.96748318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83589055
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05640557
eigenvalues EBANDS = -681.87746431
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.61614421 eV
energy without entropy = -122.55973864 energy(sigma->0) = -122.59734236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1851165E+00 (-0.1850394E+00)
number of electron 44.9999983 magnetization
augmentation part 1.2759547 magnetization
Broyden mixing:
rms(total) = 0.20511E+01 rms(broyden)= 0.20505E+01
rms(prec ) = 0.23885E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2193.96748318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.83589055
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -682.06256740
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.80126067 eV
energy without entropy = -122.74484173 energy(sigma->0) = -122.78245436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.1210944E+02 (-0.3102685E+01)
number of electron 44.9999989 magnetization
augmentation part 1.0045626 magnetization
Broyden mixing:
rms(total) = 0.10308E+01 rms(broyden)= 0.10305E+01
rms(prec ) = 0.11345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
1.2753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2289.23663717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.69616818
PAW double counting = 1942.61451784 -1912.65298118
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -579.52868569
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.69182165 eV
energy without entropy = -110.63540270 energy(sigma->0) = -110.67301533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1625931E+01 (-0.4913367E+00)
number of electron 44.9999990 magnetization
augmentation part 0.9358755 magnetization
Broyden mixing:
rms(total) = 0.49257E+00 rms(broyden)= 0.49246E+00
rms(prec ) = 0.54638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3787
1.3787 1.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2335.13135171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.85627375
PAW double counting = 3115.97132587 -3086.22328882
entropy T*S EENTRO = -0.05641891
eigenvalues EBANDS = -534.95464639
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.06589088 eV
energy without entropy = -109.00947197 energy(sigma->0) = -109.04708458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.5166042E+00 (-0.4430749E-01)
number of electron 44.9999989 magnetization
augmentation part 0.9501183 magnetization
Broyden mixing:
rms(total) = 0.17067E+00 rms(broyden)= 0.17066E+00
rms(prec ) = 0.21061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5272
2.2868 1.1474 1.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2354.96383520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.34013654
PAW double counting = 3615.06939446 -3585.30469275
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -516.10608612
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.54928669 eV
energy without entropy = -108.49286775 energy(sigma->0) = -108.53048038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1600575E+00 (-0.1828426E-01)
number of electron 44.9999989 magnetization
augmentation part 0.9438014 magnetization
Broyden mixing:
rms(total) = 0.44344E-01 rms(broyden)= 0.44318E-01
rms(prec ) = 0.77244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
2.1961 1.0421 1.0421 1.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2373.68066333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52782839
PAW double counting = 3894.46685911 -3864.72428362
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -498.39476610
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.38922917 eV
energy without entropy = -108.33281023 energy(sigma->0) = -108.37042285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) : 0.1029425E-01 (-0.1389377E-02)
number of electron 44.9999989 magnetization
augmentation part 0.9418100 magnetization
Broyden mixing:
rms(total) = 0.30343E-01 rms(broyden)= 0.30340E-01
rms(prec ) = 0.57258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6864
2.5247 2.5247 1.0416 1.1705 1.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2377.98391946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.63600256
PAW double counting = 3869.61286730 -3839.84881035
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -494.21087135
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.37893492 eV
energy without entropy = -108.32251598 energy(sigma->0) = -108.36012861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) : 0.7093217E-02 (-0.2529967E-02)
number of electron 44.9999989 magnetization
augmentation part 0.9442984 magnetization
Broyden mixing:
rms(total) = 0.21608E-01 rms(broyden)= 0.21600E-01
rms(prec ) = 0.32073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
2.8360 2.5730 1.0560 1.0560 0.9963 0.9963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2386.98537223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88467826
PAW double counting = 3834.21769329 -3804.41338117
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -485.49125623
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.37184170 eV
energy without entropy = -108.31542276 energy(sigma->0) = -108.35303539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.1791291E-02 (-0.4097693E-03)
number of electron 44.9999989 magnetization
augmentation part 0.9416870 magnetization
Broyden mixing:
rms(total) = 0.12263E-01 rms(broyden)= 0.12260E-01
rms(prec ) = 0.21824E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
3.1233 2.5113 1.3486 1.3486 0.9302 1.0522 1.0522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2388.76341031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93262232
PAW double counting = 3831.39191562 -3801.59282902
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -483.75772799
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.37363299 eV
energy without entropy = -108.31721406 energy(sigma->0) = -108.35482668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.8507661E-02 (-0.6259116E-03)
number of electron 44.9999989 magnetization
augmentation part 0.9409370 magnetization
Broyden mixing:
rms(total) = 0.10551E-01 rms(broyden)= 0.10547E-01
rms(prec ) = 0.15327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6312
3.5263 2.4943 1.5570 0.9001 1.1522 1.1522 1.1335 1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2390.99987936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96199817
PAW double counting = 3828.98905254 -3799.19028559
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -481.55882279
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.38214065 eV
energy without entropy = -108.32572172 energy(sigma->0) = -108.36333434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.2953187E-02 (-0.1504035E-03)
number of electron 44.9999989 magnetization
augmentation part 0.9411389 magnetization
Broyden mixing:
rms(total) = 0.42553E-02 rms(broyden)= 0.42546E-02
rms(prec ) = 0.82459E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
5.0468 2.4663 2.4663 1.1058 1.1058 1.0766 1.0766 0.9335 1.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2391.92873901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97118577
PAW double counting = 3826.93772264 -3797.13884958
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -480.64221004
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.38509384 eV
energy without entropy = -108.32867490 energy(sigma->0) = -108.36628753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.4716597E-02 (-0.7098176E-04)
number of electron 44.9999989 magnetization
augmentation part 0.9413935 magnetization
Broyden mixing:
rms(total) = 0.23474E-02 rms(broyden)= 0.23459E-02
rms(prec ) = 0.46753E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8776
5.7871 2.7754 2.3606 1.4876 1.1470 1.1470 1.1092 1.1092 0.8932 0.9600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.75403391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97409511
PAW double counting = 3827.50407217 -3797.70571930
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.82402089
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.38981044 eV
energy without entropy = -108.33339150 energy(sigma->0) = -108.37100412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3635917E-02 (-0.2533642E-04)
number of electron 44.9999989 magnetization
augmentation part 0.9412322 magnetization
Broyden mixing:
rms(total) = 0.16860E-02 rms(broyden)= 0.16858E-02
rms(prec ) = 0.30020E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0256
6.4555 3.5958 2.4848 2.2246 1.1015 1.1015 1.1351 1.1351 0.8870 1.0805
1.0805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.81505145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96342888
PAW double counting = 3828.06835261 -3798.27023658
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.75573621
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.39344636 eV
energy without entropy = -108.33702741 energy(sigma->0) = -108.37464004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.2920484E-02 (-0.3340585E-04)
number of electron 44.9999989 magnetization
augmentation part 0.9411373 magnetization
Broyden mixing:
rms(total) = 0.12502E-02 rms(broyden)= 0.12502E-02
rms(prec ) = 0.16685E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0319
6.9119 3.8879 2.4021 2.4021 1.1194 1.1194 1.4497 1.1286 1.1286 0.9461
0.9461 0.9411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.87683946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95956594
PAW double counting = 3830.57710377 -3800.77862923
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.69336424
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.39636684 eV
energy without entropy = -108.33994790 energy(sigma->0) = -108.37756053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 360
total energy-change (2. order) :-0.5454648E-03 (-0.8486311E-05)
number of electron 44.9999989 magnetization
augmentation part 0.9412866 magnetization
Broyden mixing:
rms(total) = 0.96883E-03 rms(broyden)= 0.96823E-03
rms(prec ) = 0.12555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1027
7.2644 4.4206 2.6505 2.4185 1.6030 1.6030 1.1077 1.1077 1.0889 1.0889
1.1222 0.9000 0.9599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.86060108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95754443
PAW double counting = 3829.32745652 -3799.52859430
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.70851425
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.39691230 eV
energy without entropy = -108.34049336 energy(sigma->0) = -108.37810599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 328
total energy-change (2. order) :-0.4064951E-03 (-0.5913963E-05)
number of electron 44.9999989 magnetization
augmentation part 0.9412299 magnetization
Broyden mixing:
rms(total) = 0.27925E-03 rms(broyden)= 0.27904E-03
rms(prec ) = 0.41272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1505
7.7699 5.1368 2.9075 2.5013 2.0586 1.1002 1.1002 1.4352 1.0986 1.0986
1.1472 0.9364 0.9364 0.8798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.84529437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95744823
PAW double counting = 3829.01007666 -3799.21131299
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.72403270
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.39731880 eV
energy without entropy = -108.34089986 energy(sigma->0) = -108.37851249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.8128990E-04 (-0.7943491E-06)
number of electron 44.9999989 magnetization
augmentation part 0.9412155 magnetization
Broyden mixing:
rms(total) = 0.19872E-03 rms(broyden)= 0.19864E-03
rms(prec ) = 0.28153E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1419
7.9370 5.2505 2.9172 2.5895 2.2154 1.0998 1.0998 1.3837 1.3837 1.2839
1.0789 1.0789 0.9164 0.9164 0.9776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.84723857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95740881
PAW double counting = 3828.81459333 -3799.01582913
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.72213090
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.39740009 eV
energy without entropy = -108.34098115 energy(sigma->0) = -108.37859378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.4362915E-04 (-0.3569336E-06)
number of electron 44.9999989 magnetization
augmentation part 0.9412552 magnetization
Broyden mixing:
rms(total) = 0.20122E-03 rms(broyden)= 0.20109E-03
rms(prec ) = 0.24868E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1911
8.1279 5.6107 3.5572 2.6181 2.3388 2.0231 1.0970 1.0970 1.4737 1.1783
1.1050 1.1050 0.9162 0.9162 0.9467 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.84690218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95724094
PAW double counting = 3828.87727348 -3799.07846628
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.72238606
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.39744372 eV
energy without entropy = -108.34102478 energy(sigma->0) = -108.37863740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2000430E-04 (-0.1867059E-06)
number of electron 44.9999989 magnetization
augmentation part 0.9412400 magnetization
Broyden mixing:
rms(total) = 0.98009E-04 rms(broyden)= 0.97972E-04
rms(prec ) = 0.12003E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1468
8.1864 5.7251 3.6298 2.5862 2.4144 2.0571 1.0908 1.0908 1.3293 1.3293
0.9024 0.9285 0.9285 1.0853 1.0853 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.85471568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95749864
PAW double counting = 3828.95725078 -3799.15849568
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.71479815
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.39746372 eV
energy without entropy = -108.34104478 energy(sigma->0) = -108.37865741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 304
total energy-change (2. order) :-0.3689265E-05 (-0.4192213E-07)
number of electron 44.9999989 magnetization
augmentation part 0.9412400 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1208.62874527
-Hartree energ DENC = -2392.85481751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95748710
PAW double counting = 3828.99472450 -3799.19599304
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -479.71466484
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.39746741 eV
energy without entropy = -108.34104847 energy(sigma->0) = -108.37866110
--------------------------------------------------------------------------------------------------------
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 -92.5480 2 -92.7844 3 -79.4654 4 -57.4734 5 -58.4298
6 -57.3741 7 -57.3006 8 -39.5184 9 -41.2611 10 -41.2594
11 -41.2476 12 -41.6359 13 -41.5888 14 -41.2026 15 -41.1402
16 -41.1543 17 -41.1121 18 -41.0894 19 -41.1520 20 -39.7364
21 -41.7266 22 -39.5103
E-fermi : -3.9833 XC(G=0): -1.8344 alpha+bet : -0.9131
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.5489 2.00000
2 -16.7330 2.00000
3 -16.5057 2.00000
4 -16.0719 2.00000
5 -16.0279 2.00000
6 -13.0251 2.00000
7 -10.6562 2.00000
8 -9.7129 2.00000
9 -9.6937 2.00000
10 -9.6160 2.00000
11 -9.4174 2.00000
12 -9.2730 2.00000
13 -9.1797 2.00000
14 -9.0319 2.00000
15 -8.8424 2.00000
16 -8.5178 2.00000
17 -8.1371 2.00000
18 -8.0377 2.00000
19 -7.0140 2.00000
20 -6.8169 2.00000
21 -6.0401 2.00000
22 -5.9678 2.00000
23 -3.9834 1.00071
24 -0.3231 -0.00000
25 0.2036 -0.00000
26 0.3623 -0.00000
27 0.6485 -0.00000
28 0.8602 -0.00000
29 0.8837 -0.00000
30 1.0504 -0.00000
31 1.3504 0.00000
32 1.4335 0.00000
33 1.5545 0.00000
34 1.5885 0.00000
35 1.6162 0.00000
36 1.7133 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.5489 2.00000
2 -16.7330 2.00000
3 -16.5057 2.00000
4 -16.0719 2.00000
5 -16.0279 2.00000
6 -13.0252 2.00000
7 -10.6563 2.00000
8 -9.7129 2.00000
9 -9.6939 2.00000
10 -9.6160 2.00000
11 -9.4173 2.00000
12 -9.2730 2.00000
13 -9.1799 2.00000
14 -9.0319 2.00000
15 -8.8422 2.00000
16 -8.5178 2.00000
17 -8.1369 2.00000
18 -8.0376 2.00000
19 -7.0143 2.00000
20 -6.8172 2.00000
21 -6.0399 2.00000
22 -5.9679 2.00000
23 -3.9833 0.99974
24 -0.0471 -0.00000
25 0.1130 -0.00000
26 0.4728 -0.00000
27 0.5252 -0.00000
28 0.7491 -0.00000
29 0.7929 -0.00000
30 0.9370 -0.00000
31 1.1098 -0.00000
32 1.1622 -0.00000
33 1.3601 0.00000
34 1.5530 0.00000
35 1.6029 0.00000
36 1.8528 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.5489 2.00000
2 -16.7330 2.00000
3 -16.5057 2.00000
4 -16.0719 2.00000
5 -16.0279 2.00000
6 -13.0252 2.00000
7 -10.6563 2.00000
8 -9.7130 2.00000
9 -9.6939 2.00000
10 -9.6160 2.00000
11 -9.4174 2.00000
12 -9.2729 2.00000
13 -9.1797 2.00000
14 -9.0319 2.00000
15 -8.8422 2.00000
16 -8.5177 2.00000
17 -8.1369 2.00000
18 -8.0375 2.00000
19 -7.0132 2.00000
20 -6.8170 2.00000
21 -6.0390 2.00000
22 -5.9681 2.00000
23 -3.9833 1.00027
24 -0.1301 -0.00000
25 0.0243 -0.00000
26 0.4138 -0.00000
27 0.4714 -0.00000
28 0.6899 -0.00000
29 0.7631 -0.00000
30 1.0830 -0.00000
31 1.2344 -0.00000
32 1.3342 -0.00000
33 1.4643 0.00000
34 1.5925 0.00000
35 1.6844 0.00000
36 1.8029 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.5487 2.00000
2 -16.7329 2.00000
3 -16.5057 2.00000
4 -16.0719 2.00000
5 -16.0279 2.00000
6 -13.0251 2.00000
7 -10.6563 2.00000
8 -9.7127 2.00000
9 -9.6938 2.00000
10 -9.6158 2.00000
11 -9.4173 2.00000
12 -9.2727 2.00000
13 -9.1796 2.00000
14 -9.0317 2.00000
15 -8.8419 2.00000
16 -8.5176 2.00000
17 -8.1366 2.00000
18 -8.0372 2.00000
19 -7.0133 2.00000
20 -6.8172 2.00000
21 -6.0385 2.00000
22 -5.9680 2.00000
23 -3.9832 0.99928
24 0.0741 -0.00000
25 0.2432 -0.00000
26 0.3326 -0.00000
27 0.5759 -0.00000
28 0.6757 -0.00000
29 0.6814 -0.00000
30 0.9053 -0.00000
31 0.9801 -0.00000
32 1.0171 -0.00000
33 1.1747 -0.00000
34 1.3101 -0.00000
35 1.4703 0.00000
36 1.5361 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 27.227 0.003 0.000 0.008 0.006 0.000 0.016
27.227 38.000 0.004 0.000 0.012 0.008 0.000 0.022
0.003 0.004 4.340 -0.000 0.002 8.095 -0.000 0.004
0.000 0.000 -0.000 4.340 -0.001 -0.000 8.095 -0.002
0.008 0.012 0.002 -0.001 4.344 0.004 -0.002 8.104
0.006 0.008 8.095 -0.000 0.004 15.110 -0.000 0.007
0.000 0.000 -0.000 8.095 -0.002 -0.000 15.109 -0.004
0.016 0.022 0.004 -0.002 8.104 0.007 -0.004 15.125
total augmentation occupancy for first ion, spin component: 1
9.044 -4.216 0.546 -0.572 1.581 -0.226 0.251 -0.670
-4.216 2.093 -0.399 0.391 -1.158 0.150 -0.165 0.452
0.546 -0.399 4.278 -0.247 0.452 -1.165 0.104 -0.239
-0.572 0.391 -0.247 4.070 -0.143 0.104 -1.059 0.085
1.581 -1.158 0.452 -0.143 4.980 -0.238 0.084 -1.572
-0.226 0.150 -1.165 0.104 -0.238 0.332 -0.042 0.104
0.251 -0.165 0.104 -1.059 0.084 -0.042 0.285 -0.037
-0.670 0.452 -0.239 0.085 -1.572 0.104 -0.037 0.514
------------------------ 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 659.84060 260.63928 288.14785 232.93640 -163.02548 66.43031
Hartree 911.68045 724.56838 756.60442 169.58742 -124.30872 78.47587
E(xc) -161.33734 -161.79001 -161.89743 0.10512 -0.04943 -0.15060
Local -1972.49878 -1406.99391 -1473.75044 -396.74981 289.20287 -150.89481
n-local -9.93119 -9.71805 -8.27626 0.00224 -0.03351 -0.03297
augment -3.95590 -3.28426 -3.24858 -0.22367 0.03743 0.07531
Kinetic 571.08083 589.69880 594.81657 -5.50847 -2.47624 6.97309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -0.3609278 -2.1193690 -2.8434738 0.1492200 -0.6530824 0.8762017
in kB -0.3855136 -2.2637367 -3.0371662 0.1593846 -0.6975692 0.9358870
external PRESSURE = -1.8954722 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
-----------------------------------------------------------------------------------------------
0.114E+03 0.441E+01 -.673E+02 -.116E+03 -.521E+01 0.669E+02 0.217E+01 0.788E+00 0.394E+00 0.219E-03 -.257E-04 -.122E-03
-.101E+03 -.243E+02 -.614E+02 0.103E+03 0.221E+02 0.614E+02 -.187E+01 0.174E+01 0.311E+00 0.347E-04 0.612E-04 -.505E-04
0.156E+01 -.620E+02 -.335E+01 -.356E+01 0.702E+02 -.714E+01 0.256E+01 -.782E+01 0.105E+02 0.455E-04 -.339E-04 0.196E-03
-.658E+02 -.281E+02 0.688E+02 0.656E+02 0.280E+02 -.660E+02 0.228E-02 0.350E-01 -.266E+01 0.217E-03 0.147E-04 0.174E-04
-.733E+02 -.154E+01 -.286E+02 0.727E+02 0.155E+01 0.286E+02 0.586E+00 0.269E+00 0.287E+00 -.125E-04 -.414E-05 -.440E-04
0.366E+02 0.906E+02 -.302E+02 -.364E+02 -.876E+02 0.299E+02 -.278E+00 -.300E+01 0.349E+00 0.166E-04 0.325E-04 -.169E-03
0.979E+02 -.235E+02 0.605E+02 -.963E+02 0.228E+02 -.582E+02 -.170E+01 0.620E+00 -.233E+01 0.853E-04 -.130E-03 0.909E-04
0.278E+02 -.193E+02 -.411E+02 -.290E+02 0.206E+02 0.436E+02 0.104E+01 -.134E+01 -.248E+01 0.229E-04 -.170E-04 -.319E-04
-.634E+02 0.500E+01 0.227E+02 0.689E+02 -.579E+01 -.232E+02 -.536E+01 0.852E+00 0.778E+00 0.619E-04 0.889E-06 -.107E-04
0.941E+00 -.587E+02 0.318E+02 -.229E+01 0.640E+02 -.338E+02 0.131E+01 -.505E+01 0.186E+01 0.638E-04 -.468E-05 0.253E-04
0.951E+01 0.346E+02 0.511E+02 -.121E+02 -.382E+02 -.544E+02 0.250E+01 0.356E+01 0.315E+01 0.545E-04 -.301E-05 -.139E-05
-.191E+02 -.534E+02 0.354E+01 0.191E+02 0.587E+02 -.468E+01 -.455E-01 -.557E+01 0.118E+01 -.831E-06 0.149E-04 -.573E-05
-.142E+01 0.157E+02 -.532E+02 -.302E+00 -.174E+02 0.581E+02 0.179E+01 0.174E+01 -.514E+01 0.137E-04 0.500E-05 0.221E-05
0.594E+02 0.346E+02 -.133E+02 -.644E+02 -.367E+02 0.140E+02 0.494E+01 0.195E+01 -.739E+00 0.112E-04 0.177E-05 -.400E-04
-.231E+02 0.308E+02 -.519E+02 0.260E+02 -.322E+02 0.562E+02 -.295E+01 0.138E+01 -.430E+01 -.484E-05 0.223E-04 -.789E-04
-.152E+02 0.454E+02 0.416E+02 0.173E+02 -.479E+02 -.459E+02 -.213E+01 0.249E+01 0.425E+01 -.121E-04 0.157E-04 0.343E-04
-.237E+01 0.206E+02 0.611E+02 0.441E+01 -.228E+02 -.655E+02 -.211E+01 0.220E+01 0.441E+01 -.406E-06 -.169E-04 0.306E-04
0.187E+02 -.618E+02 0.182E+02 -.186E+02 0.672E+02 -.189E+02 -.170E+00 -.534E+01 0.696E+00 0.106E-04 -.100E-04 0.251E-04
0.699E+02 0.118E+02 0.474E+01 -.752E+02 -.134E+02 -.440E+01 0.517E+01 0.156E+01 -.463E+00 -.147E-04 -.309E-04 0.786E-07
-.953E+01 -.298E+02 -.345E+02 0.989E+01 0.315E+02 0.362E+02 -.397E+00 -.180E+01 -.221E+01 0.569E-04 0.126E-04 -.225E-04
-.402E+02 0.348E+02 0.256E+02 0.429E+02 -.387E+02 -.293E+02 -.269E+01 0.382E+01 0.354E+01 -.142E-04 -.409E-05 -.891E-05
-.230E+02 0.382E+02 -.155E+02 0.241E+02 -.408E+02 0.164E+02 -.106E+01 0.267E+01 -.748E+00 0.549E-04 -.580E-05 -.901E-05
-----------------------------------------------------------------------------------------------
-.133E+01 0.426E+01 -.106E+02 -.284E-13 0.711E-13 0.178E-13 0.131E+01 -.425E+01 0.106E+02 0.909E-03 -.104E-03 -.173E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.20976 5.63975 7.13099 0.013566 -0.003329 -0.007415
5.32498 6.43775 7.04492 0.191460 -0.414884 0.246202
3.69806 6.24894 6.83249 0.572457 0.354113 0.019270
6.03846 6.78686 5.33910 -0.251737 -0.043529 0.146232
8.26873 6.48272 7.99320 -0.030220 0.279292 0.340489
2.28927 3.78633 7.38356 -0.046978 0.006591 0.001734
1.22107 6.11823 5.62722 -0.104432 -0.027731 0.009896
1.67744 6.29896 8.36796 -0.091029 -0.040763 0.000683
7.11145 6.61889 5.19660 0.098889 0.056124 0.261443
5.77997 7.78216 4.97655 -0.040329 0.281816 -0.157044
5.52142 6.05392 4.70123 -0.062725 0.012240 -0.130187
8.28044 7.55344 7.76438 0.001261 -0.255318 0.031474
7.93118 6.15037 8.97944 0.069321 0.071272 -0.216837
1.27219 3.39405 7.53324 -0.018120 -0.086820 0.019729
2.89103 3.51347 8.26345 -0.015993 0.025954 0.002515
2.72405 3.28291 6.50595 -0.023988 0.013150 0.002578
1.65667 5.65791 4.72615 -0.064174 -0.027741 0.025734
1.25435 7.20981 5.49221 -0.075050 -0.017409 0.013775
0.17626 5.79945 5.72410 -0.156667 0.021515 -0.121245
5.53936 7.41815 8.19547 -0.033124 -0.164067 -0.549659
8.76766 5.78005 7.33623 0.026344 -0.081287 -0.109059
5.85450 5.08894 7.43857 0.041268 0.040810 0.169693
-----------------------------------------------------------------------------------
total drift: -0.010558 0.002166 0.000934
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -108.3974674119 eV
energy without entropy= -108.3410484706 energy(sigma->0) = -108.37866110
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.685 0.984 0.251 1.921
2 0.682 0.954 0.222 1.858
3 1.232 2.983 0.005 4.219
4 0.673 1.503 0.018 2.193
5 0.694 1.386 0.015 2.096
6 0.671 1.503 0.017 2.191
7 0.672 1.507 0.017 2.196
8 0.152 0.001 0.000 0.152
9 0.162 0.002 0.000 0.165
10 0.164 0.002 0.000 0.166
11 0.162 0.002 0.000 0.164
12 0.161 0.002 0.000 0.163
13 0.161 0.002 0.000 0.164
14 0.162 0.002 0.000 0.164
15 0.161 0.002 0.000 0.164
16 0.161 0.002 0.000 0.164
17 0.161 0.002 0.000 0.163
18 0.161 0.002 0.000 0.164
19 0.163 0.002 0.000 0.165
20 0.147 0.001 0.000 0.148
21 0.164 0.002 0.000 0.166
22 0.151 0.001 0.000 0.152
--------------------------------------------------
tot 7.70 10.85 0.55 19.10
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): 64.936
User time (sec): 59.322
System time (sec): 5.615
Elapsed time (sec): 66.883
Maximum memory used (kb): 734748.
Average memory used (kb): N/A
Minor page faults: 158964
Major page faults: 3
Voluntary context switches: 4349