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 23:18:15
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 0.158 0.565 0.718- 8 1.50 3 1.65 6 1.88 7 1.88
2 0.379 0.606 0.694- 22 1.47 3 1.76 4 1.88 5 2.03
3 0.261 0.620 0.701- 1 1.65 2 1.76
4 0.404 0.663 0.519- 11 1.09 10 1.09 9 1.09 2 1.88
5 0.495 0.654 0.787- 13 1.09 12 1.10 21 1.14 2 2.03
6 0.156 0.379 0.740- 15 1.10 16 1.10 14 1.10 1 1.88
7 0.092 0.615 0.566- 18 1.10 17 1.10 19 1.10 1 1.88
8 0.117 0.630 0.839- 1 1.50
9 0.475 0.652 0.496- 4 1.09
10 0.386 0.767 0.500- 4 1.09
11 0.366 0.603 0.449- 4 1.09
12 0.529 0.751 0.780- 5 1.10
13 0.511 0.622 0.889- 5 1.09
14 0.088 0.341 0.752- 6 1.10
15 0.195 0.348 0.828- 6 1.10
16 0.185 0.328 0.652- 6 1.10
17 0.118 0.569 0.474- 7 1.10
18 0.091 0.724 0.551- 7 1.10
19 0.022 0.583 0.576- 7 1.10
20 0.346 0.821 0.863-
21 0.540 0.587 0.727- 5 1.14
22 0.388 0.460 0.714- 2 1.47
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)
0.158071830 0.565229350 0.717617950
0.378594870 0.605575870 0.693808450
0.261440810 0.620348590 0.700515030
0.404303370 0.663077210 0.518692550
0.494508590 0.654241820 0.787238550
0.156475410 0.378568440 0.739599970
0.091592080 0.614794910 0.565888360
0.117186970 0.629703840 0.838527420
0.474918500 0.651583110 0.495643170
0.386394030 0.767046030 0.500259520
0.365713240 0.602850120 0.448870760
0.528829040 0.750861730 0.780262560
0.510843560 0.621975590 0.888756520
0.087914780 0.341398010 0.752043850
0.194940610 0.347951920 0.827912180
0.185314160 0.328372010 0.651915370
0.118139030 0.568890020 0.474261050
0.091328500 0.723639400 0.551046720
0.021694770 0.582500650 0.575678450
0.346152740 0.821291270 0.863201890
0.540479960 0.587110910 0.726529470
0.388290620 0.460165830 0.713514280
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)
0.15807183 0.56522935 0.71761795
0.37859487 0.60557587 0.69380845
0.26144081 0.62034859 0.70051503
0.40430337 0.66307721 0.51869255
0.49450859 0.65424182 0.78723855
0.15647541 0.37856844 0.73959997
0.09159208 0.61479491 0.56588836
0.11718697 0.62970384 0.83852742
0.47491850 0.65158311 0.49564317
0.38639403 0.76704603 0.50025952
0.36571324 0.60285012 0.44887076
0.52882904 0.75086173 0.78026256
0.51084356 0.62197559 0.88875652
0.08791478 0.34139801 0.75204385
0.19494061 0.34795192 0.82791218
0.18531416 0.32837201 0.65191537
0.11813903 0.56889002 0.47426105
0.09132850 0.72363940 0.55104672
0.02169477 0.58250065 0.57567845
0.34615274 0.82129127 0.86320189
0.54047996 0.58711091 0.72652947
0.38829062 0.46016583 0.71351428
position of ions in cartesian coordinates (Angst):
2.37107745 5.65229350 7.17617950
5.67892305 6.05575870 6.93808450
3.92161215 6.20348590 7.00515030
6.06455055 6.63077210 5.18692550
7.41762885 6.54241820 7.87238550
2.34713115 3.78568440 7.39599970
1.37388120 6.14794910 5.65888360
1.75780455 6.29703840 8.38527420
7.12377750 6.51583110 4.95643170
5.79591045 7.67046030 5.00259520
5.48569860 6.02850120 4.48870760
7.93243560 7.50861730 7.80262560
7.66265340 6.21975590 8.88756520
1.31872170 3.41398010 7.52043850
2.92410915 3.47951920 8.27912180
2.77971240 3.28372010 6.51915370
1.77208545 5.68890020 4.74261050
1.36992750 7.23639400 5.51046720
0.32542155 5.82500650 5.75678450
5.19229110 8.21291270 8.63201890
8.10719940 5.87110910 7.26529470
5.82435930 4.60165830 7.13514280
--------------------------------------------------------------------------------------------------------
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 99524. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1845. 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 1415
Maximum index for augmentation-charges 1096 (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) : 0.2819788E+03 (-0.1137604E+04)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2271.15237537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77361858
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.01076628
eigenvalues EBANDS = -272.37055095
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.97879130 eV
energy without entropy = 281.98955757 energy(sigma->0) = 281.98238005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3113977E+03 (-0.3011593E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2271.15237537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77361858
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.01739251
eigenvalues EBANDS = -583.76159078
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29.41887477 eV
energy without entropy = -29.40148226 energy(sigma->0) = -29.41307727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.8650115E+02 (-0.8601663E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2271.15237537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77361858
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05506115
eigenvalues EBANDS = -670.22507038
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.92002300 eV
energy without entropy = -115.86496185 energy(sigma->0) = -115.90166928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 376
total energy-change (2. order) :-0.5913612E+01 (-0.5894118E+01)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2271.15237537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77361858
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641384
eigenvalues EBANDS = -676.13733005
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -121.83363537 eV
energy without entropy = -121.77722153 energy(sigma->0) = -121.81483076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.1762642E+00 (-0.1761829E+00)
number of electron 45.0000093 magnetization
augmentation part 1.2940843 magnetization
Broyden mixing:
rms(total) = 0.20271E+01 rms(broyden)= 0.20264E+01
rms(prec ) = 0.23909E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2271.15237537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.77361858
PAW double counting = 988.89567318 -957.91857019
entropy T*S EENTRO = -0.05641873
eigenvalues EBANDS = -676.31358939
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.00989960 eV
energy without entropy = -121.95348087 energy(sigma->0) = -121.99109336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.1294466E+02 (-0.3635366E+01)
number of electron 45.0000081 magnetization
augmentation part 0.9874833 magnetization
Broyden mixing:
rms(total) = 0.98995E+00 rms(broyden)= 0.98967E+00
rms(prec ) = 0.10920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
1.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2368.42181405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.57570057
PAW double counting = 1887.23228040 -1857.21537491
entropy T*S EENTRO = -0.05641781
eigenvalues EBANDS = -570.94137946
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.06524294 eV
energy without entropy = -109.00882513 energy(sigma->0) = -109.04643701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.1426490E+01 (-0.4746248E+00)
number of electron 45.0000081 magnetization
augmentation part 0.9281678 magnetization
Broyden mixing:
rms(total) = 0.50735E+00 rms(broyden)= 0.50724E+00
rms(prec ) = 0.56175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
1.3428 1.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2408.63841712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.26914659
PAW double counting = 2890.73522144 -2860.85157506
entropy T*S EENTRO = -0.05641735
eigenvalues EBANDS = -531.85847337
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.63875255 eV
energy without entropy = -107.58233519 energy(sigma->0) = -107.61994676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) : 0.5098833E+00 (-0.5503392E-01)
number of electron 45.0000081 magnetization
augmentation part 0.9432332 magnetization
Broyden mixing:
rms(total) = 0.17951E+00 rms(broyden)= 0.17950E+00
rms(prec ) = 0.21967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4972
2.2631 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2428.53398962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72501800
PAW double counting = 3345.11873052 -3315.22467574
entropy T*S EENTRO = -0.05641685
eigenvalues EBANDS = -512.91929790
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.12886927 eV
energy without entropy = -107.07245243 energy(sigma->0) = -107.11006366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1625529E+00 (-0.2309788E-01)
number of electron 45.0000080 magnetization
augmentation part 0.9298181 magnetization
Broyden mixing:
rms(total) = 0.53794E-01 rms(broyden)= 0.53744E-01
rms(prec ) = 0.83762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
2.1846 1.3398 0.9554 0.9554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2447.91140564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94153978
PAW double counting = 3624.10450888 -3594.23850454
entropy T*S EENTRO = -0.05641424
eigenvalues EBANDS = -494.56780287
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96631633 eV
energy without entropy = -106.90990208 energy(sigma->0) = -106.94751158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) : 0.1129622E-01 (-0.1858432E-02)
number of electron 45.0000080 magnetization
augmentation part 0.9331558 magnetization
Broyden mixing:
rms(total) = 0.33079E-01 rms(broyden)= 0.33074E-01
rms(prec ) = 0.61414E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5297
2.2692 2.2692 1.0138 1.0138 1.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2450.60217599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00116347
PAW double counting = 3603.76321102 -3573.87217680
entropy T*S EENTRO = -0.05641558
eigenvalues EBANDS = -491.95038855
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.95502011 eV
energy without entropy = -106.89860453 energy(sigma->0) = -106.93621492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 368
total energy-change (2. order) : 0.1013252E-01 (-0.2449440E-02)
number of electron 45.0000080 magnetization
augmentation part 0.9338824 magnetization
Broyden mixing:
rms(total) = 0.19787E-01 rms(broyden)= 0.19781E-01
rms(prec ) = 0.35677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5261
2.4947 2.4947 1.0959 1.0959 0.9876 0.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2458.58959027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.24663386
PAW double counting = 3579.68914159 -3549.77245585
entropy T*S EENTRO = -0.05641532
eigenvalues EBANDS = -484.22396392
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94488759 eV
energy without entropy = -106.88847228 energy(sigma->0) = -106.92608249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.1823973E-02 (-0.6344115E-03)
number of electron 45.0000080 magnetization
augmentation part 0.9310360 magnetization
Broyden mixing:
rms(total) = 0.10768E-01 rms(broyden)= 0.10760E-01
rms(prec ) = 0.22740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5505
2.8566 2.5706 1.2584 1.2584 0.9997 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2461.51911225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31858134
PAW double counting = 3569.89364519 -3539.97509039
entropy T*S EENTRO = -0.05641479
eigenvalues EBANDS = -481.37008298
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.94671157 eV
energy without entropy = -106.89029678 energy(sigma->0) = -106.92790664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.3702199E-02 (-0.2922373E-03)
number of electron 45.0000080 magnetization
augmentation part 0.9313979 magnetization
Broyden mixing:
rms(total) = 0.74252E-02 rms(broyden)= 0.74238E-02
rms(prec ) = 0.14351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
3.8308 2.4661 1.9972 1.1911 1.1911 0.9281 0.9826 0.9826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2464.17613287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37121020
PAW double counting = 3563.64680747 -3533.72215949
entropy T*S EENTRO = -0.05641462
eigenvalues EBANDS = -478.77548677
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.95041376 eV
energy without entropy = -106.89399914 energy(sigma->0) = -106.93160889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.5199472E-02 (-0.1597394E-03)
number of electron 45.0000080 magnetization
augmentation part 0.9315218 magnetization
Broyden mixing:
rms(total) = 0.42606E-02 rms(broyden)= 0.42600E-02
rms(prec ) = 0.78575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
4.9985 2.5019 2.2932 1.3400 0.9453 1.1147 1.1147 0.9986 0.9986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.13157669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.39205563
PAW double counting = 3559.47947768 -3529.55500078
entropy T*S EENTRO = -0.05641434
eigenvalues EBANDS = -476.84591705
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.95561324 eV
energy without entropy = -106.89919889 energy(sigma->0) = -106.93680846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 384
total energy-change (2. order) :-0.4404029E-02 (-0.3897142E-04)
number of electron 45.0000080 magnetization
augmentation part 0.9312204 magnetization
Broyden mixing:
rms(total) = 0.22711E-02 rms(broyden)= 0.22700E-02
rms(prec ) = 0.45525E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8818
5.6641 2.5582 2.5582 1.7660 1.1668 1.1668 0.9819 0.9819 1.0238 0.9506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.66367943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38780098
PAW double counting = 3560.40143308 -3530.47813008
entropy T*S EENTRO = -0.05641437
eigenvalues EBANDS = -476.31278976
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96001727 eV
energy without entropy = -106.90360290 energy(sigma->0) = -106.94121248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.3916855E-02 (-0.3539209E-04)
number of electron 45.0000080 magnetization
augmentation part 0.9311125 magnetization
Broyden mixing:
rms(total) = 0.16603E-02 rms(broyden)= 0.16599E-02
rms(prec ) = 0.27561E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0056
6.5511 3.3411 2.2682 2.0131 1.6630 1.0032 1.0032 1.1061 1.1061 0.9324
1.0735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.86551358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.38237094
PAW double counting = 3563.64736147 -3533.72444022
entropy T*S EENTRO = -0.05641443
eigenvalues EBANDS = -476.10906061
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96393412 eV
energy without entropy = -106.90751969 energy(sigma->0) = -106.94512931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 372
total energy-change (2. order) :-0.1845388E-02 (-0.1911552E-04)
number of electron 45.0000080 magnetization
augmentation part 0.9312050 magnetization
Broyden mixing:
rms(total) = 0.81648E-03 rms(broyden)= 0.81581E-03
rms(prec ) = 0.13917E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1316
7.1324 4.1522 2.4953 2.4953 1.5736 1.5736 1.0035 1.0035 1.0910 1.0910
0.9593 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.89313671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37671311
PAW double counting = 3563.70408873 -3533.78064624
entropy T*S EENTRO = -0.05641433
eigenvalues EBANDS = -476.07814639
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96577951 eV
energy without entropy = -106.90936518 energy(sigma->0) = -106.94697473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 356
total energy-change (2. order) :-0.8522815E-03 (-0.9820368E-05)
number of electron 45.0000080 magnetization
augmentation part 0.9312537 magnetization
Broyden mixing:
rms(total) = 0.50381E-03 rms(broyden)= 0.50370E-03
rms(prec ) = 0.70227E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1537
7.3583 4.6123 2.5176 2.5176 1.8984 1.7563 1.0074 1.0074 1.2490 1.0813
1.0813 0.9555 0.9555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.89032992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37566285
PAW double counting = 3563.32124042 -3533.39723787
entropy T*S EENTRO = -0.05641421
eigenvalues EBANDS = -476.08131538
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96663179 eV
energy without entropy = -106.91021758 energy(sigma->0) = -106.94782705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.1766828E-03 (-0.8703239E-06)
number of electron 45.0000080 magnetization
augmentation part 0.9311990 magnetization
Broyden mixing:
rms(total) = 0.18521E-03 rms(broyden)= 0.18502E-03
rms(prec ) = 0.33225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2374
7.9603 5.2765 2.9890 2.5643 2.1666 1.5895 1.5895 1.0068 1.0068 1.0806
1.0806 1.0937 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.90421779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37622203
PAW double counting = 3563.23639601 -3533.31269889
entropy T*S EENTRO = -0.05641417
eigenvalues EBANDS = -476.06785798
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96680847 eV
energy without entropy = -106.91039431 energy(sigma->0) = -106.94800375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.8391332E-04 (-0.4952606E-06)
number of electron 45.0000080 magnetization
augmentation part 0.9311879 magnetization
Broyden mixing:
rms(total) = 0.12653E-03 rms(broyden)= 0.12651E-03
rms(prec ) = 0.19734E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2433
7.9811 5.5308 3.1409 2.4933 2.1614 2.1614 1.5857 1.4360 1.0067 1.0067
1.0813 1.0813 0.9668 0.9668 1.0493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.90259236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37596301
PAW double counting = 3563.12032303 -3533.19668127
entropy T*S EENTRO = -0.05641416
eigenvalues EBANDS = -476.06925296
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96689239 eV
energy without entropy = -106.91047823 energy(sigma->0) = -106.94808767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 296
total energy-change (2. order) :-0.2983048E-04 (-0.1956098E-06)
number of electron 45.0000080 magnetization
augmentation part 0.9311975 magnetization
Broyden mixing:
rms(total) = 0.65595E-04 rms(broyden)= 0.65535E-04
rms(prec ) = 0.10541E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2572
8.2168 5.7497 3.5757 2.4751 2.4751 2.0115 1.6799 1.6799 1.0068 1.0068
1.0820 1.0820 1.1683 0.9992 0.9535 0.9535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.91065892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37599890
PAW double counting = 3563.12998790 -3533.20631359
entropy T*S EENTRO = -0.05641416
eigenvalues EBANDS = -476.06128465
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96692222 eV
energy without entropy = -106.91050805 energy(sigma->0) = -106.94811750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 276
total energy-change (2. order) :-0.9740161E-05 (-0.7559358E-07)
number of electron 45.0000080 magnetization
augmentation part 0.9311975 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4.76039610
Ewald energy TEWEN = 1280.91829227
-Hartree energ DENC = -2466.91065643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.37593830
PAW double counting = 3563.12793725 -3533.20428301
entropy T*S EENTRO = -0.05641416
eigenvalues EBANDS = -476.06121622
atomic energy EATOM = 1414.08307395
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96693196 eV
energy without entropy = -106.91051780 energy(sigma->0) = -106.94812724
--------------------------------------------------------------------------------------------------------
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 -92.6238 2 -93.4338 3 -79.4726 4 -57.4669 5 -57.8893
6 -57.3311 7 -57.3305 8 -39.4713 9 -41.3245 10 -41.3185
11 -41.2787 12 -41.2576 13 -41.2824 14 -41.1529 15 -41.0964
16 -41.1160 17 -41.1034 18 -41.0739 19 -41.1458 20 -40.9923
21 -41.2635 22 -39.8139
E-fermi : -5.2066 XC(G=0): -1.8331 alpha+bet : -0.9131
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1945 2.00000
2 -16.8635 2.00000
3 -16.6190 2.00000
4 -16.1856 2.00000
5 -16.0336 2.00000
6 -12.7975 2.00000
7 -10.7451 2.00000
8 -9.7484 2.00000
9 -9.4832 2.00000
10 -9.2930 2.00000
11 -9.1475 2.00000
12 -8.9839 2.00000
13 -8.8817 2.00000
14 -8.7963 2.00000
15 -8.6333 2.00000
16 -8.3837 2.00000
17 -7.9916 2.00000
18 -7.8823 2.00000
19 -6.9474 2.00000
20 -6.8419 2.00000
21 -6.0177 2.00000
22 -5.9575 2.00000
23 -5.2072 1.00496
24 -0.6119 -0.00000
25 -0.2106 -0.00000
26 0.2224 0.00000
27 0.5189 0.00000
28 0.7496 0.00000
29 0.8547 0.00000
30 1.0647 0.00000
31 1.3103 0.00000
32 1.4013 0.00000
33 1.4769 0.00000
34 1.5590 0.00000
35 1.6480 0.00000
36 1.6987 0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -23.1945 2.00000
2 -16.8634 2.00000
3 -16.6190 2.00000
4 -16.1856 2.00000
5 -16.0336 2.00000
6 -12.7975 2.00000
7 -10.7450 2.00000
8 -9.7486 2.00000
9 -9.4832 2.00000
10 -9.2931 2.00000
11 -9.1474 2.00000
12 -8.9839 2.00000
13 -8.8817 2.00000
14 -8.7962 2.00000
15 -8.6334 2.00000
16 -8.3837 2.00000
17 -7.9913 2.00000
18 -7.8823 2.00000
19 -6.9475 2.00000
20 -6.8422 2.00000
21 -6.0177 2.00000
22 -5.9582 2.00000
23 -5.2055 0.99056
24 -0.6160 -0.00000
25 0.0358 -0.00000
26 0.1430 0.00000
27 0.4707 0.00000
28 0.7164 0.00000
29 0.7510 0.00000
30 0.8787 0.00000
31 1.0615 0.00000
32 1.3739 0.00000
33 1.4354 0.00000
34 1.5552 0.00000
35 1.6075 0.00000
36 1.7218 0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -23.1945 2.00000
2 -16.8634 2.00000
3 -16.6190 2.00000
4 -16.1856 2.00000
5 -16.0336 2.00000
6 -12.7975 2.00000
7 -10.7450 2.00000
8 -9.7486 2.00000
9 -9.4831 2.00000
10 -9.2929 2.00000
11 -9.1475 2.00000
12 -8.9839 2.00000
13 -8.8818 2.00000
14 -8.7962 2.00000
15 -8.6331 2.00000
16 -8.3839 2.00000
17 -7.9916 2.00000
18 -7.8821 2.00000
19 -6.9476 2.00000
20 -6.8414 2.00000
21 -6.0172 2.00000
22 -5.9577 2.00000
23 -5.2077 1.00981
24 -0.5983 -0.00000
25 -0.0685 -0.00000
26 0.1733 0.00000
27 0.4391 0.00000
28 0.6280 0.00000
29 0.8088 0.00000
30 0.8974 0.00000
31 1.1786 0.00000
32 1.3396 0.00000
33 1.4524 0.00000
34 1.5916 0.00000
35 1.6180 0.00000
36 1.7202 0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -23.1943 2.00000
2 -16.8634 2.00000
3 -16.6189 2.00000
4 -16.1856 2.00000
5 -16.0336 2.00000
6 -12.7975 2.00000
7 -10.7449 2.00000
8 -9.7486 2.00000
9 -9.4830 2.00000
10 -9.2929 2.00000
11 -9.1473 2.00000
12 -8.9836 2.00000
13 -8.8815 2.00000
14 -8.7959 2.00000
15 -8.6329 2.00000
16 -8.3838 2.00000
17 -7.9911 2.00000
18 -7.8819 2.00000
19 -6.9475 2.00000
20 -6.8417 2.00000
21 -6.0169 2.00000
22 -5.9580 2.00000
23 -5.2060 0.99466
24 -0.6017 -0.00000
25 0.1196 0.00000
26 0.2646 0.00000
27 0.4726 0.00000
28 0.6790 0.00000
29 0.7218 0.00000
30 0.8881 0.00000
31 0.9191 0.00000
32 1.0493 0.00000
33 1.1630 0.00000
34 1.2368 0.00000
35 1.4006 0.00000
36 1.5534 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
19.512 27.230 0.005 -0.002 0.011 0.009 -0.003 0.021
27.230 38.005 0.007 -0.002 0.016 0.013 -0.004 0.030
0.005 0.007 4.338 0.000 0.002 8.092 0.000 0.003
-0.002 -0.002 0.000 4.338 -0.001 0.000 8.092 -0.002
0.011 0.016 0.002 -0.001 4.342 0.003 -0.002 8.100
0.009 0.013 8.092 0.000 0.003 15.104 0.000 0.006
-0.003 -0.004 0.000 8.092 -0.002 0.000 15.103 -0.003
0.021 0.030 0.003 -0.002 8.100 0.006 -0.003 15.118
total augmentation occupancy for first ion, spin component: 1
8.602 -3.954 0.352 -0.328 1.364 -0.146 0.148 -0.585
-3.954 1.944 -0.282 0.238 -1.040 0.104 -0.102 0.407
0.352 -0.282 4.077 -0.130 0.349 -1.088 0.058 -0.197
-0.328 0.238 -0.130 3.851 -0.031 0.058 -0.979 0.028
1.364 -1.040 0.349 -0.031 4.850 -0.198 0.027 -1.533
-0.146 0.104 -1.088 0.058 -0.198 0.304 -0.025 0.088
0.148 -0.102 0.058 -0.979 0.027 -0.025 0.257 -0.012
-0.585 0.407 -0.197 0.028 -1.533 0.088 -0.012 0.502
------------------------ 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 581.88901 312.43756 386.59071 222.53665 -139.88920 93.70784
Hartree 815.82270 793.66678 857.42206 165.15591 -104.35128 76.03979
E(xc) -160.24624 -161.08643 -161.10190 0.10029 0.10706 0.01791
Local -1797.80860 -1529.63479 -1671.37547 -383.82102 249.43040 -174.11867
n-local -10.65433 -9.93967 -10.36970 0.48255 -2.20206 0.80037
augment -4.09532 -3.30770 -3.22921 -0.26312 0.13177 -0.13683
Kinetic 559.70344 591.82822 594.98293 -4.59343 -3.73689 2.34009
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6289439 -1.2756329 -2.3201853 -0.4021653 -0.5101967 -1.3495004
in kB -11.3529686 -1.3625267 -2.4782322 -0.4295601 -0.5449504 -1.4414260
external PRESSURE = -5.0645759 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
-----------------------------------------------------------------------------------------------
0.111E+03 -.482E+01 -.580E+02 -.114E+03 0.327E+01 0.584E+02 0.339E+01 0.153E+01 -.405E+00 -.237E-04 -.544E-05 0.405E-04
-.765E+02 0.125E+02 -.429E+02 0.814E+02 -.191E+02 0.361E+02 -.546E+01 0.690E+01 0.656E+01 0.203E-03 0.186E-03 0.499E-04
-.272E+01 -.734E+02 -.358E+02 0.502E+01 0.851E+02 0.310E+02 -.968E-01 -.113E+02 0.530E+01 0.175E-03 0.986E-04 0.160E-03
-.572E+02 -.244E+02 0.817E+02 0.566E+02 0.237E+02 -.791E+02 0.380E+00 0.535E+00 -.231E+01 0.191E-03 0.102E-03 0.233E-03
-.674E+02 -.178E+02 -.469E+02 0.639E+02 0.181E+02 0.463E+02 0.378E+01 -.767E+00 0.238E+00 -.106E-04 0.164E-03 0.269E-04
0.455E+02 0.885E+02 -.285E+02 -.453E+02 -.854E+02 0.282E+02 -.143E+00 -.299E+01 0.249E+00 -.758E-04 0.883E-04 -.656E-04
0.934E+02 -.265E+02 0.568E+02 -.915E+02 0.259E+02 -.543E+02 -.185E+01 0.622E+00 -.249E+01 -.102E-04 -.421E-04 0.152E-03
0.299E+02 -.193E+02 -.397E+02 -.311E+02 0.206E+02 0.421E+02 0.122E+01 -.130E+01 -.242E+01 -.216E-04 -.706E-05 -.234E-04
-.648E+02 0.262E+01 0.289E+02 0.705E+02 -.324E+01 -.302E+02 -.538E+01 0.554E+00 0.122E+01 0.396E-04 0.232E-04 0.315E-04
0.236E+01 -.620E+02 0.254E+02 -.384E+01 0.676E+02 -.263E+02 0.137E+01 -.529E+01 0.100E+01 0.683E-04 -.546E-04 0.659E-04
0.159E+02 0.283E+02 0.546E+02 -.190E+02 -.316E+02 -.585E+02 0.296E+01 0.305E+01 0.359E+01 0.620E-04 0.437E-04 0.477E-04
-.415E+02 -.522E+02 -.447E+01 0.436E+02 0.574E+02 0.391E+01 -.270E+01 -.477E+01 0.274E+00 0.370E-05 -.171E-04 0.350E-05
-.272E+02 0.145E+02 -.579E+02 0.279E+02 -.163E+02 0.635E+02 -.139E+01 0.160E+01 -.512E+01 0.234E-04 0.346E-04 -.276E-04
0.613E+02 0.333E+02 -.117E+02 -.663E+02 -.351E+02 0.123E+02 0.499E+01 0.187E+01 -.617E+00 -.450E-04 0.359E-05 -.179E-04
-.201E+02 0.326E+02 -.521E+02 0.229E+02 -.341E+02 0.565E+02 -.284E+01 0.154E+01 -.434E+01 -.324E-04 0.303E-04 -.603E-04
-.132E+02 0.454E+02 0.421E+02 0.153E+02 -.479E+02 -.465E+02 -.213E+01 0.250E+01 0.428E+01 -.419E-04 0.183E-04 0.510E-04
-.711E+00 0.198E+02 0.609E+02 0.269E+01 -.220E+02 -.654E+02 -.192E+01 0.222E+01 0.451E+01 -.148E-04 -.241E-04 -.216E-04
0.196E+02 -.615E+02 0.180E+02 -.196E+02 0.669E+02 -.187E+02 0.297E-01 -.537E+01 0.762E+00 -.295E-04 0.617E-04 0.306E-04
0.701E+02 0.113E+02 0.472E+01 -.752E+02 -.129E+02 -.423E+01 0.510E+01 0.154E+01 -.418E+00 -.129E-03 -.352E-04 0.236E-04
-.135E+01 -.229E+02 -.185E+02 0.138E+01 0.227E+02 0.184E+02 0.428E-01 -.975E-01 -.826E-01 0.641E-04 -.319E-04 -.577E-04
-.539E+02 0.313E+02 0.190E+02 0.561E+02 -.338E+02 -.214E+02 -.306E+01 0.280E+01 0.245E+01 0.219E-04 0.324E-04 0.144E-04
-.188E+02 0.463E+02 -.735E+01 0.191E+02 -.498E+02 0.777E+01 -.304E+00 0.311E+01 -.439E+00 0.473E-04 0.391E-04 0.224E-04
-----------------------------------------------------------------------------------------------
0.399E+01 0.153E+01 -.118E+02 -.853E-13 -.995E-13 0.586E-13 -.399E+01 -.152E+01 0.118E+02 0.464E-03 0.709E-03 0.679E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.37108 5.65229 7.17618 0.003993 -0.020880 0.006863
5.67892 6.05576 6.93808 -0.556368 0.260468 -0.233937
3.92161 6.20349 7.00515 2.208557 0.445794 0.412791
6.06455 6.63077 5.18693 -0.169475 -0.163047 0.354727
7.41763 6.54242 7.87239 0.338856 -0.476915 -0.388437
2.34713 3.78568 7.39600 0.024250 0.087645 -0.010012
1.37388 6.14795 5.65888 0.048674 -0.004416 0.037924
1.75780 6.29704 8.38527 0.051421 -0.005634 -0.021360
7.12378 6.51583 4.95643 0.295122 -0.065890 -0.035222
5.79591 7.67046 5.00260 -0.104613 0.352364 0.095898
5.48570 6.02850 4.48871 -0.185913 -0.222218 -0.279090
7.93244 7.50862 7.80263 -0.611676 0.478155 -0.287611
7.66265 6.21976 8.88757 -0.698909 -0.211745 0.427036
1.31872 3.41398 7.52044 -0.031349 0.033067 0.008149
2.92411 3.47952 8.27912 0.030290 -0.020274 0.048052
2.77971 3.28372 6.51915 0.030584 -0.039491 -0.044215
1.77209 5.68890 4.74261 0.058694 -0.036781 -0.023157
1.36993 7.23639 5.51047 0.029895 0.058036 0.030169
0.32542 5.82501 5.75678 0.000361 -0.024051 0.067715
5.19229 8.21291 8.63202 0.075713 -0.287624 -0.209141
8.10720 5.87111 7.26529 -0.846978 0.255998 0.060209
5.82436 4.60166 7.13514 0.008871 -0.392560 -0.017350
-----------------------------------------------------------------------------------
total drift: 0.001215 0.011474 -0.015795
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -106.9669319564 eV
energy without entropy= -106.9105177955 energy(sigma->0) = -106.94812724
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.8 %
volume of typ 2: 0.1 %
volume of typ 3: 0.5 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.681 0.964 0.239 1.885
2 0.673 0.871 0.190 1.735
3 1.234 2.926 0.004 4.164
4 0.674 1.511 0.018 2.203
5 0.673 1.438 0.017 2.129
6 0.672 1.502 0.017 2.191
7 0.672 1.500 0.017 2.189
8 0.151 0.001 0.000 0.152
9 0.164 0.002 0.000 0.166
10 0.163 0.002 0.000 0.166
11 0.164 0.002 0.000 0.167
12 0.163 0.002 0.000 0.165
13 0.164 0.002 0.000 0.166
14 0.161 0.002 0.000 0.164
15 0.162 0.002 0.000 0.164
16 0.162 0.002 0.000 0.164
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.161 0.002 0.000 0.164
20 0.099 0.000 0.000 0.099
21 0.155 0.002 0.000 0.157
22 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 7.63 10.74 0.50 18.87
total amount of memory used by VASP MPI-rank0 99524. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1845. 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): 65.588
User time (sec): 60.140
System time (sec): 5.448
Elapsed time (sec): 67.991
Maximum memory used (kb): 736792.
Average memory used (kb): N/A
Minor page faults: 146908
Major page faults: 0
Voluntary context switches: 5077