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 2024.07.30 20:07:13
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 95
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 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 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 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 N 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 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 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 = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 = 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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 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 0.331 0.567 0.504- 14 1.67 11 1.72 4 1.89 3 1.89 2 2.58
2 0.459 0.569 0.504- 15 1.69 12 1.71 4 1.89 3 1.90 1 2.58
3 0.395 0.559 0.596- 17 1.10 16 1.10 1 1.89 2 1.90
4 0.394 0.601 0.418- 19 1.10 18 1.10 1 1.89 2 1.89
5 0.676 0.654 0.643- 38 1.10 21 1.11 20 1.11 13 1.42
6 0.239 0.663 0.597- 23 1.10 39 1.10 22 1.11 14 1.43
7 0.528 0.453 0.393- 25 1.10 24 1.11 26 1.11 12 1.45
8 0.524 0.411 0.550- 27 1.10 28 1.11 29 1.11 12 1.46
9 0.273 0.404 0.553- 30 1.10 31 1.11 32 1.11 11 1.45
10 0.274 0.436 0.394- 34 1.10 33 1.11 35 1.11 11 1.45
11 0.296 0.464 0.483- 9 1.45 10 1.45 1 1.72
12 0.499 0.471 0.481- 7 1.45 8 1.46 2 1.71
13 0.631 0.584 0.621- 36 0.98 5 1.42
14 0.279 0.652 0.519- 6 1.43 1 1.67
15 0.518 0.648 0.521- 37 0.97 2 1.69
16 0.394 0.618 0.640- 3 1.10
17 0.397 0.500 0.639- 3 1.10
18 0.392 0.673 0.404- 4 1.10
19 0.396 0.564 0.355- 4 1.10
20 0.653 0.703 0.688- 5 1.11
21 0.695 0.689 0.583- 5 1.11
22 0.261 0.630 0.655- 6 1.11
23 0.234 0.735 0.611- 6 1.10
24 0.583 0.460 0.393- 7 1.11
25 0.508 0.500 0.343- 7 1.10
26 0.516 0.385 0.371- 7 1.11
27 0.502 0.429 0.615- 8 1.10
28 0.579 0.415 0.556- 8 1.11
29 0.510 0.341 0.535- 8 1.11
30 0.290 0.428 0.618- 9 1.10
31 0.294 0.336 0.543- 9 1.11
32 0.218 0.398 0.554- 9 1.11
33 0.294 0.370 0.378- 10 1.11
34 0.292 0.483 0.343- 10 1.10
35 0.219 0.432 0.389- 10 1.11
36 0.594 0.609 0.586- 13 0.98
37 0.503 0.710 0.527- 15 0.97
38 0.719 0.625 0.678- 5 1.10
39 0.188 0.636 0.586- 6 1.10
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 .
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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.330545650 0.566567710 0.504108770
0.459373510 0.569329660 0.503969930
0.394958270 0.558960080 0.596341480
0.394368700 0.600767370 0.418017100
0.675946010 0.653931230 0.643132790
0.238759510 0.663286900 0.596890260
0.528134220 0.453489210 0.393259820
0.523873110 0.411217740 0.549743310
0.273302230 0.403975510 0.552750340
0.274096590 0.436207410 0.394268010
0.295505290 0.463837730 0.482604740
0.499328710 0.471039330 0.480535980
0.631341640 0.583614930 0.621052410
0.278721490 0.652461470 0.518906590
0.518348280 0.648328350 0.521320640
0.394279210 0.618306440 0.639551990
0.397024380 0.499776270 0.639151340
0.391881490 0.672712050 0.403900890
0.396407760 0.564360960 0.354623790
0.652845070 0.703396560 0.688419980
0.694549240 0.689034090 0.583283220
0.261360810 0.629984630 0.655373210
0.234405370 0.734992640 0.611482470
0.583247330 0.460431790 0.393480010
0.508091900 0.499940360 0.343125410
0.516108360 0.384896610 0.371037180
0.502461590 0.428952800 0.614864290
0.578863010 0.414690660 0.556231100
0.509684020 0.341477670 0.534723360
0.289761310 0.427885250 0.618390440
0.293713560 0.336085900 0.543241250
0.218133230 0.397862800 0.554364550
0.294199730 0.369525440 0.377619300
0.291881460 0.483320010 0.343415890
0.218986260 0.432198010 0.388923570
0.594112580 0.608600300 0.586117750
0.503392410 0.709517980 0.527067940
0.719259690 0.624610080 0.677582310
0.188120250 0.636339010 0.586257670
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
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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
ROPT = -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= -0.914E-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 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 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 = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 115.38 778.65
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
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 20
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.33054565 0.56656771 0.50410877
0.45937351 0.56932966 0.50396993
0.39495827 0.55896008 0.59634148
0.39436870 0.60076737 0.41801710
0.67594601 0.65393123 0.64313279
0.23875951 0.66328690 0.59689026
0.52813422 0.45348921 0.39325982
0.52387311 0.41121774 0.54974331
0.27330223 0.40397551 0.55275034
0.27409659 0.43620741 0.39426801
0.29550529 0.46383773 0.48260474
0.49932871 0.47103933 0.48053598
0.63134164 0.58361493 0.62105241
0.27872149 0.65246147 0.51890659
0.51834828 0.64832835 0.52132064
0.39427921 0.61830644 0.63955199
0.39702438 0.49977627 0.63915134
0.39188149 0.67271205 0.40390089
0.39640776 0.56436096 0.35462379
0.65284507 0.70339656 0.68841998
0.69454924 0.68903409 0.58328322
0.26136081 0.62998463 0.65537321
0.23440537 0.73499264 0.61148247
0.58324733 0.46043179 0.39348001
0.50809190 0.49994036 0.34312541
0.51610836 0.38489661 0.37103718
0.50246159 0.42895280 0.61486429
0.57886301 0.41469066 0.55623110
0.50968402 0.34147767 0.53472336
0.28976131 0.42788525 0.61839044
0.29371356 0.33608590 0.54324125
0.21813323 0.39786280 0.55436455
0.29419973 0.36952544 0.37761930
0.29188146 0.48332001 0.34341589
0.21898626 0.43219801 0.38892357
0.59411258 0.60860030 0.58611775
0.50339241 0.70951798 0.52706794
0.71925969 0.62461008 0.67758231
0.18812025 0.63633901 0.58625767
position of ions in cartesian coordinates (Angst):
6.61091300 8.49851565 7.56163155
9.18747020 8.53994490 7.55954895
7.89916540 8.38440120 8.94512220
7.88737400 9.01151055 6.27025650
13.51892020 9.80896845 9.64699185
4.77519020 9.94930350 8.95335390
10.56268440 6.80233815 5.89889730
10.47746220 6.16826610 8.24614965
5.46604460 6.05963265 8.29125510
5.48193180 6.54311115 5.91402015
5.91010580 6.95756595 7.23907110
9.98657420 7.06558995 7.20803970
12.62683280 8.75422395 9.31578615
5.57442980 9.78692205 7.78359885
10.36696560 9.72492525 7.81980960
7.88558420 9.27459660 9.59327985
7.94048760 7.49664405 9.58727010
7.83762980 10.09068075 6.05851335
7.92815520 8.46541440 5.31935685
13.05690140 10.55094840 10.32629970
13.89098480 10.33551135 8.74924830
5.22721620 9.44976945 9.83059815
4.68810740 11.02488960 9.17223705
11.66494660 6.90647685 5.90220015
10.16183800 7.49910540 5.14688115
10.32216720 5.77344915 5.56555770
10.04923180 6.43429200 9.22296435
11.57726020 6.22035990 8.34346650
10.19368040 5.12216505 8.02085040
5.79522620 6.41827875 9.27585660
5.87427120 5.04128850 8.14861875
4.36266460 5.96794200 8.31546825
5.88399460 5.54288160 5.66428950
5.83762920 7.24980015 5.15123835
4.37972520 6.48297015 5.83385355
11.88225160 9.12900450 8.79176625
10.06784820 10.64276970 7.90601910
14.38519380 9.36915120 10.16373465
3.76240500 9.54508515 8.79386505
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 284992. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4466. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 119. kBytes
wavefun : 28916. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2536
Maximum index for augmentation-charges 1508 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.6848763E+03 (-0.2268853E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9055.38724771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.87915018
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = -0.05762862
eigenvalues EBANDS = -606.64367230
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 684.87625151 eV
energy without entropy = 684.93388014 energy(sigma->0) = 684.89546105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.6045888E+03 (-0.5593761E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9055.38724771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.87915018
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01159611
eigenvalues EBANDS = -1211.30166444
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.28748411 eV
energy without entropy = 80.27588800 energy(sigma->0) = 80.28361874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2831222E+03 (-0.2814182E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9055.38724771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.87915018
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01904663
eigenvalues EBANDS = -1494.43128847
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.83468940 eV
energy without entropy = -202.85373603 energy(sigma->0) = -202.84103828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.3143878E+02 (-0.3126909E+02)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9055.38724771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.87915018
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02577600
eigenvalues EBANDS = -1525.87679339
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.27346495 eV
energy without entropy = -234.29924095 energy(sigma->0) = -234.28205695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.7623946E+00 (-0.7615841E+00)
number of electron 92.0000067 magnetization
augmentation part 4.0396106 magnetization
Broyden mixing:
rms(total) = 0.27200E+01 rms(broyden)= 0.27175E+01
rms(prec ) = 0.29656E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9055.38724771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.87915018
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.02524466
eigenvalues EBANDS = -1526.63865664
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -235.03585954 eV
energy without entropy = -235.06110420 energy(sigma->0) = -235.04427442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 171
total energy-change (2. order) : 0.2030794E+02 (-0.4787875E+01)
number of electron 92.0000057 magnetization
augmentation part 3.4331838 magnetization
Broyden mixing:
rms(total) = 0.13442E+01 rms(broyden)= 0.13439E+01
rms(prec ) = 0.14269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
1.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9257.18747803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.81721488
PAW double counting = 4337.47098469 -4317.02243049
entropy T*S EENTRO = 0.02196337
eigenvalues EBANDS = -1313.27355299
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214.72791880 eV
energy without entropy = -214.74988217 energy(sigma->0) = -214.73523992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.2972279E+01 (-0.8053411E+00)
number of electron 92.0000055 magnetization
augmentation part 3.3031629 magnetization
Broyden mixing:
rms(total) = 0.65824E+00 rms(broyden)= 0.65806E+00
rms(prec ) = 0.69649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5301
1.3033 1.7570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9359.60443797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.56131714
PAW double counting = 6344.36786496 -6324.42522028
entropy T*S EENTRO = 0.01741964
eigenvalues EBANDS = -1213.11796305
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.75563978 eV
energy without entropy = -211.77305942 energy(sigma->0) = -211.76144633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) : 0.8286449E+00 (-0.1085248E+00)
number of electron 92.0000055 magnetization
augmentation part 3.3418240 magnetization
Broyden mixing:
rms(total) = 0.18019E+00 rms(broyden)= 0.18014E+00
rms(prec ) = 0.21083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5384
2.3227 1.1463 1.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9407.39343112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.29053001
PAW double counting = 7486.99622195 -7467.06448166
entropy T*S EENTRO = 0.02299205
eigenvalues EBANDS = -1167.22420588
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.92699486 eV
energy without entropy = -210.94998692 energy(sigma->0) = -210.93465888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.1733278E+00 (-0.2029583E-01)
number of electron 92.0000054 magnetization
augmentation part 3.3208983 magnetization
Broyden mixing:
rms(total) = 0.60433E-01 rms(broyden)= 0.60397E-01
rms(prec ) = 0.91424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
2.2926 1.0542 1.0542 1.5359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9438.62550141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.74904697
PAW double counting = 7890.33552108 -7870.47952372
entropy T*S EENTRO = 0.02248162
eigenvalues EBANDS = -1137.20107135
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.75366703 eV
energy without entropy = -210.77614866 energy(sigma->0) = -210.76116091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 174
total energy-change (2. order) : 0.3380788E-01 (-0.3593618E-02)
number of electron 92.0000054 magnetization
augmentation part 3.3142096 magnetization
Broyden mixing:
rms(total) = 0.38975E-01 rms(broyden)= 0.38962E-01
rms(prec ) = 0.65262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
2.0909 2.0909 1.1147 1.1147 0.8615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9450.23270995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.98153630
PAW double counting = 7897.35105618 -7877.46121937
entropy T*S EENTRO = 0.02286401
eigenvalues EBANDS = -1125.82676611
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.71985915 eV
energy without entropy = -210.74272316 energy(sigma->0) = -210.72748049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.1812852E-01 (-0.9794863E-03)
number of electron 92.0000054 magnetization
augmentation part 3.3163708 magnetization
Broyden mixing:
rms(total) = 0.21463E-01 rms(broyden)= 0.21457E-01
rms(prec ) = 0.44848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5747
2.5741 2.5741 1.2946 1.0888 1.0888 0.8279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9460.36096696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.11800496
PAW double counting = 7875.48295724 -7855.56290032
entropy T*S EENTRO = 0.02286304
eigenvalues EBANDS = -1115.84706837
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.70173063 eV
energy without entropy = -210.72459367 energy(sigma->0) = -210.70935164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) : 0.1399388E-01 (-0.1504845E-02)
number of electron 92.0000054 magnetization
augmentation part 3.3142212 magnetization
Broyden mixing:
rms(total) = 0.14199E-01 rms(broyden)= 0.14192E-01
rms(prec ) = 0.27103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5709
3.0030 2.5822 1.1302 1.1302 1.1832 1.1832 0.7842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9475.59770805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.36815360
PAW double counting = 7857.67266430 -7837.74238861
entropy T*S EENTRO = 0.02291985
eigenvalues EBANDS = -1100.85675762
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.68773675 eV
energy without entropy = -210.71065660 energy(sigma->0) = -210.69537670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.2536391E-02 (-0.5511014E-03)
number of electron 92.0000054 magnetization
augmentation part 3.3109925 magnetization
Broyden mixing:
rms(total) = 0.10288E-01 rms(broyden)= 0.10281E-01
rms(prec ) = 0.18894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6376
3.7546 2.4570 1.5163 1.5163 1.0455 1.0455 1.0163 0.7492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9482.44865336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.45463890
PAW double counting = 7850.12144472 -7830.19143975
entropy T*S EENTRO = 0.02292182
eigenvalues EBANDS = -1094.09456525
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.69027314 eV
energy without entropy = -210.71319496 energy(sigma->0) = -210.69791375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 147
total energy-change (2. order) :-0.8341372E-02 (-0.2808028E-03)
number of electron 92.0000054 magnetization
augmentation part 3.3112395 magnetization
Broyden mixing:
rms(total) = 0.62538E-02 rms(broyden)= 0.62469E-02
rms(prec ) = 0.11054E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
4.9448 2.4338 2.4338 1.0954 1.0954 1.1990 1.1990 0.9703 0.7010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9488.41905090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.49390399
PAW double counting = 7844.44993993 -7824.51399131
entropy T*S EENTRO = 0.02288321
eigenvalues EBANDS = -1088.17767920
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.69861451 eV
energy without entropy = -210.72149772 energy(sigma->0) = -210.70624225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 165
total energy-change (2. order) :-0.1138102E-01 (-0.1517592E-03)
number of electron 92.0000054 magnetization
augmentation part 3.3112950 magnetization
Broyden mixing:
rms(total) = 0.41030E-02 rms(broyden)= 0.41009E-02
rms(prec ) = 0.65669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8590
5.7534 2.6660 2.2493 1.7635 1.2088 1.2088 1.0440 1.0440 0.9582 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.19989214
Ewald energy TEWEN = 6542.86942731
-Hartree energ DENC = -9491.44940907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.49487705
PAW double counting = 7843.08161591 -7823.14372943
entropy T*S EENTRO = 0.02294683
eigenvalues EBANDS = -1085.16167660
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.70999554 eV
energy without entropy = -210.73294236 energy(sigma->0) = -210.71764448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------