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 2025.12.30 17:45:58
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
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 = 2
MAGMOM = -0.001 0.016 0.011 0.009 0.001 1.274 2*0.001 3*0 0.001 2*0 0.001 19*0
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 0.527 0.391 0.475- 4 1.63 5 1.64 2 1.64 3 1.66
2 0.574 0.458 0.365- 7 1.44 1 1.64
3 0.592 0.436 0.588- 9 1.43 1 1.66
4 0.549 0.257 0.468- 11 1.44 1 1.63
5 0.393 0.415 0.484- 13 1.44 1 1.64
6 0.332 0.664 0.655- 33 0.99
7 0.514 0.524 0.286- 16 1.10 15 1.11 2 1.44 8 1.52
8 0.594 0.605 0.231- 18 1.10 19 1.10 17 1.10 7 1.52
9 0.599 0.552 0.616- 20 1.11 21 1.11 3 1.43 10 1.52
10 0.639 0.564 0.735- 22 1.10 23 1.10 24 1.10 9 1.52
11 0.651 0.201 0.437- 25 1.10 26 1.11 4 1.44 12 1.52
12 0.728 0.185 0.535- 29 1.10 28 1.10 27 1.10 11 1.52
13 0.322 0.373 0.571- 30 1.11 34 1.11 5 1.44 14 1.48
14 0.216 0.436 0.573- 32 1.09 31 1.09 13 1.48
15 0.477 0.468 0.223- 7 1.11
16 0.445 0.568 0.328- 7 1.10
17 0.550 0.658 0.171- 8 1.10
18 0.661 0.561 0.188- 8 1.10
19 0.632 0.660 0.294- 8 1.10
20 0.657 0.593 0.557- 9 1.11
21 0.516 0.592 0.606- 9 1.11
22 0.646 0.652 0.757- 10 1.10
23 0.721 0.524 0.746- 10 1.10
24 0.580 0.524 0.793- 10 1.10
25 0.625 0.120 0.402- 11 1.10
26 0.692 0.248 0.369- 11 1.11
27 0.803 0.139 0.508- 12 1.10
28 0.687 0.137 0.601- 12 1.10
29 0.755 0.265 0.570- 12 1.10
30 0.365 0.378 0.652- 13 1.11
31 0.164 0.438 0.647- 14 1.09
32 0.185 0.473 0.496- 14 1.09
33 0.310 0.607 0.709- 6 0.99
34 0.307 0.283 0.556- 13 1.11
LATTYP: Found a simple cubic cell.
ALAT = 12.0000000000
Lattice vectors:
A1 = ( 12.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 12.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The overall 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 : 1728.0000
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
position of ions in fractional coordinates (direct lattice)
0.526692730 0.391015050 0.475083380
0.574015860 0.457851240 0.365255490
0.592321250 0.436099400 0.587746280
0.549129220 0.256974400 0.467889300
0.392754750 0.414863770 0.483708550
0.332435050 0.664422920 0.655053180
0.513990860 0.524176430 0.285627940
0.594015210 0.605385230 0.231402610
0.599209850 0.551961060 0.615959650
0.639217690 0.563721500 0.735140600
0.650508320 0.200971030 0.436858930
0.728463530 0.184634820 0.535139380
0.322009040 0.373376850 0.571021670
0.216319980 0.436333280 0.572913610
0.476516760 0.468279920 0.222658160
0.445321530 0.568268370 0.327788140
0.549913620 0.657819270 0.170553660
0.661210890 0.560808440 0.188055550
0.631687280 0.660149540 0.294416570
0.656585160 0.593469430 0.556850050
0.516206960 0.592398620 0.605727210
0.646463150 0.652308480 0.757415240
0.720945580 0.523699410 0.745880600
0.580130010 0.524036240 0.792859200
0.625036540 0.119950490 0.402004430
0.691926140 0.248052980 0.369424620
0.803162300 0.138649650 0.508361640
0.687339380 0.136643710 0.601443820
0.754844750 0.265092540 0.569933360
0.365241260 0.378048500 0.652257860
0.163956540 0.437851990 0.647057950
0.184609300 0.472663460 0.496221510
0.310015900 0.606608670 0.709011950
0.307009430 0.283299930 0.555514100
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000
Length of vectors
0.041666667 0.041666667 0.041666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.041667 0.000000 0.000000 1.000000
0.000000 0.041667 0.000000 1.000000
0.000000 0.000000 0.041667 1.000000
0.041667 0.041667 0.000000 1.000000
0.000000 0.041667 0.041667 1.000000
0.041667 0.000000 0.041667 1.000000
0.041667 0.041667 0.041667 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 64
number of dos NEDOS = 301 number of ions NIONS = 34
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 1 5 8 20
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 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 = 2 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. 19.57 19.57 19.57*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= -0.329E-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 = 86.0000 total number of electrons
NUPDOWN= 2.0000 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 = 0.39E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 50.82 342.97
Fermi-wavevector in a.u.,A,eV,Ry = 0.602180 1.137955 4.933757 0.362621
Thomas-Fermi vector in A = 1.654692
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
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 21
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 : 1728.00
direct lattice vectors reciprocal lattice vectors
12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000
0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000
0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333
length of vectors
12.000000000 12.000000000 12.000000000 0.083333333 0.083333333 0.083333333
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04166667 0.00000000 0.00000000 0.125
0.00000000 0.04166667 0.00000000 0.125
0.00000000 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.00000000 0.125
0.00000000 0.04166667 0.04166667 0.125
0.04166667 0.00000000 0.04166667 0.125
0.04166667 0.04166667 0.04166667 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.52669273 0.39101505 0.47508338
0.57401586 0.45785124 0.36525549
0.59232125 0.43609940 0.58774628
0.54912922 0.25697440 0.46788930
0.39275475 0.41486377 0.48370855
0.33243505 0.66442292 0.65505318
0.51399086 0.52417643 0.28562794
0.59401521 0.60538523 0.23140261
0.59920985 0.55196106 0.61595965
0.63921769 0.56372150 0.73514060
0.65050832 0.20097103 0.43685893
0.72846353 0.18463482 0.53513938
0.32200904 0.37337685 0.57102167
0.21631998 0.43633328 0.57291361
0.47651676 0.46827992 0.22265816
0.44532153 0.56826837 0.32778814
0.54991362 0.65781927 0.17055366
0.66121089 0.56080844 0.18805555
0.63168728 0.66014954 0.29441657
0.65658516 0.59346943 0.55685005
0.51620696 0.59239862 0.60572721
0.64646315 0.65230848 0.75741524
0.72094558 0.52369941 0.74588060
0.58013001 0.52403624 0.79285920
0.62503654 0.11995049 0.40200443
0.69192614 0.24805298 0.36942462
0.80316230 0.13864965 0.50836164
0.68733938 0.13664371 0.60144382
0.75484475 0.26509254 0.56993336
0.36524126 0.37804850 0.65225786
0.16395654 0.43785199 0.64705795
0.18460930 0.47266346 0.49622151
0.31001590 0.60660867 0.70901195
0.30700943 0.28329993 0.55551410
position of ions in cartesian coordinates (Angst):
6.32031276 4.69218060 5.70100056
6.88819032 5.49421488 4.38306588
7.10785500 5.23319280 7.05295536
6.58955064 3.08369280 5.61467160
4.71305700 4.97836524 5.80450260
3.98922060 7.97307504 7.86063816
6.16789032 6.29011716 3.42753528
7.12818252 7.26462276 2.77683132
7.19051820 6.62353272 7.39151580
7.67061228 6.76465800 8.82168720
7.80609984 2.41165236 5.24230716
8.74156236 2.21561784 6.42167256
3.86410848 4.48052220 6.85226004
2.59583976 5.23599936 6.87496332
5.71820112 5.61935904 2.67189792
5.34385836 6.81922044 3.93345768
6.59896344 7.89383124 2.04664392
7.93453068 6.72970128 2.25666660
7.58024736 7.92179448 3.53299884
7.87902192 7.12163316 6.68220060
6.19448352 7.10878344 7.26872652
7.75755780 7.82770176 9.08898288
8.65134696 6.28439292 8.95056720
6.96156012 6.28843488 9.51431040
7.50043848 1.43940588 4.82405316
8.30311368 2.97663576 4.43309544
9.63794760 1.66379580 6.10033968
8.24807256 1.63972452 7.21732584
9.05813700 3.18111048 6.83920032
4.38289512 4.53658200 7.82709432
1.96747848 5.25422388 7.76469540
2.21531160 5.67196152 5.95465812
3.72019080 7.27930404 8.50814340
3.68411316 3.39959916 6.66616920
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 31439
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 31464
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 31464
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 31464
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 31400
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 31400
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 31400
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 31408
maximum and minimum number of plane-waves per node : 31464 31400
maximum number of plane-waves: 31464
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 19
IXMIN= -20 IYMIN= -20 IZMIN= -20
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 237878. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2874. kBytes
fftplans : 15609. kBytes
grid : 59443. kBytes
one-center: 208. kBytes
wavefun : 129744. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 39
(NGX =120 NGY =120 NGZ =120)
gives a total of 59319 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 86.0000000 magnetization 1.3140000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 1025 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.148
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.6135466E+03 (-0.2530345E+04)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6458.13376025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.43116508
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.00386368
eigenvalues EBANDS = -567.32266110
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.54660417 eV
energy without entropy = 613.55046785 energy(sigma->0) = 613.54789207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.6378369E+03 (-0.6098246E+03)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6458.13376025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.43116508
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = 0.00268880
eigenvalues EBANDS = -1205.16611643
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.29029867 eV
energy without entropy = -24.29298748 energy(sigma->0) = -24.29119494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.1703645E+03 (-0.1694411E+03)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6458.13376025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.43116508
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.04287851
eigenvalues EBANDS = -1375.48504738
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -194.65479694 eV
energy without entropy = -194.61191843 energy(sigma->0) = -194.64050410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.8019008E+01 (-0.7980294E+01)
number of electron 86.0000000 magnetization 1.3140000
augmentation part 86.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6458.13376025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.43116508
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.04974685
eigenvalues EBANDS = -1383.49718748
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.67380537 eV
energy without entropy = -202.62405852 energy(sigma->0) = -202.65722309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) :-0.1812660E+00 (-0.1810516E+00)
number of electron 86.0000170 magnetization 1.5501669
augmentation part 4.8363363 magnetization -0.1589896
Broyden mixing:
rms(total) = 0.25542E+01 rms(broyden)= 0.25515E+01
rms(prec ) = 0.30890E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6458.13376025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.43116508
PAW double counting = 2731.49483860 -2727.61980099
entropy T*S EENTRO = -0.04976534
eigenvalues EBANDS = -1383.67843497
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.85507136 eV
energy without entropy = -202.80530601 energy(sigma->0) = -202.83848291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.1541454E+02 (-0.3603629E+01)
number of electron 86.0000135 magnetization 1.7523821
augmentation part 4.2878298 magnetization 0.0249609
Broyden mixing:
rms(total) = 0.13016E+01 rms(broyden)= 0.13003E+01
rms(prec ) = 0.14950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0936
1.0936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6632.73893012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.54927773
PAW double counting = 4268.34900677 -4266.46493682
entropy T*S EENTRO = -0.02358976
eigenvalues EBANDS = -1201.81204840
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.44053410 eV
energy without entropy = -187.41694435 energy(sigma->0) = -187.43267085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) : 0.2409839E+01 (-0.7030641E+00)
number of electron 86.0000127 magnetization 1.8887847
augmentation part 4.1967961 magnetization 0.1471361
Broyden mixing:
rms(total) = 0.66149E+00 rms(broyden)= 0.66005E+00
rms(prec ) = 0.75171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2827
0.8962 1.6693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6718.15740796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.48851578
PAW double counting = 5920.01532399 -5918.51279866
entropy T*S EENTRO = 0.01957496
eigenvalues EBANDS = -1118.58458994
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.03069532 eV
energy without entropy = -185.05027028 energy(sigma->0) = -185.03722031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.3770932E+00 (-0.1181554E+00)
number of electron 86.0000130 magnetization 1.9550819
augmentation part 4.2162121 magnetization 0.2151953
Broyden mixing:
rms(total) = 0.25362E+00 rms(broyden)= 0.25345E+00
rms(prec ) = 0.30820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
2.0531 1.2344 0.7796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6758.71601813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 297.75606452
PAW double counting = 6921.42700867 -6919.85502198
entropy T*S EENTRO = 0.02494707
eigenvalues EBANDS = -1079.99126878
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.65360213 eV
energy without entropy = -184.67854920 energy(sigma->0) = -184.66191782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.6035057E-01 (-0.2037158E-01)
number of electron 86.0000130 magnetization 1.9768911
augmentation part 4.1987898 magnetization 0.2347807
Broyden mixing:
rms(total) = 0.92053E-01 rms(broyden)= 0.91890E-01
rms(prec ) = 0.13945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3016
2.1923 1.3868 0.9258 0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6781.79304191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.88507616
PAW double counting = 7287.90806199 -7286.41205148
entropy T*S EENTRO = 0.02445750
eigenvalues EBANDS = -1057.90644033
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59325156 eV
energy without entropy = -184.61770906 energy(sigma->0) = -184.60140406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.4817637E-02 (-0.5380493E-02)
number of electron 86.0000130 magnetization 1.9861085
augmentation part 4.1877080 magnetization 0.2447595
Broyden mixing:
rms(total) = 0.61514E-01 rms(broyden)= 0.61259E-01
rms(prec ) = 0.10173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
2.1808 1.5368 0.8564 0.8564 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6791.41208268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.18837560
PAW double counting = 7326.05319647 -7324.51929958
entropy T*S EENTRO = 0.02660856
eigenvalues EBANDS = -1048.63555408
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59806919 eV
energy without entropy = -184.62467776 energy(sigma->0) = -184.60693872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.3404787E-02 (-0.1926718E-02)
number of electron 86.0000131 magnetization 1.9925429
augmentation part 4.1898858 magnetization 0.2508162
Broyden mixing:
rms(total) = 0.57528E-01 rms(broyden)= 0.57101E-01
rms(prec ) = 0.89463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0720
2.1629 1.5688 0.8088 0.8088 0.6358 0.4472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6796.18439866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.26463129
PAW double counting = 7312.74852676 -7311.19850598
entropy T*S EENTRO = 0.02570879
eigenvalues EBANDS = -1043.95131311
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59466441 eV
energy without entropy = -184.62037319 energy(sigma->0) = -184.60323400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) : 0.9811281E-03 (-0.2465020E-02)
number of electron 86.0000132 magnetization 1.9934707
augmentation part 4.1915004 magnetization 0.2518070
Broyden mixing:
rms(total) = 0.66141E-01 rms(broyden)= 0.65453E-01
rms(prec ) = 0.88521E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0878
2.1807 0.8123 1.5729 0.8525 0.8525 0.7271 0.6167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6800.93618673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.34983902
PAW double counting = 7304.99964318 -7303.43647851
entropy T*S EENTRO = 0.02607469
eigenvalues EBANDS = -1039.29726145
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59368328 eV
energy without entropy = -184.61975797 energy(sigma->0) = -184.60237484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) : 0.2353221E-03 (-0.6794185E-03)
number of electron 86.0000133 magnetization 1.9948962
augmentation part 4.1902951 magnetization 0.2532583
Broyden mixing:
rms(total) = 0.71137E-01 rms(broyden)= 0.70846E-01
rms(prec ) = 0.91159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3382
2.6253 2.2008 1.6631 1.0045 1.0045 0.8298 0.7653 0.6123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6802.44513209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.37233996
PAW double counting = 7300.66017746 -7299.09767873
entropy T*S EENTRO = 0.02617536
eigenvalues EBANDS = -1037.81001642
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.59344796 eV
energy without entropy = -184.61962331 energy(sigma->0) = -184.60217308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.1233781E-01 (-0.1213506E-02)
number of electron 86.0000132 magnetization 2.0011309
augmentation part 4.1898819 magnetization 0.2596217
Broyden mixing:
rms(total) = 0.65277E-01 rms(broyden)= 0.65108E-01
rms(prec ) = 0.86422E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
4.4297 2.1054 2.1054 1.0534 1.0534 0.8137 0.8137 0.6849 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6802.43726913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.39850580
PAW double counting = 7304.12236514 -7302.56288736
entropy T*S EENTRO = 0.02639485
eigenvalues EBANDS = -1037.82890595
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.58111015 eV
energy without entropy = -184.60750500 energy(sigma->0) = -184.58990843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.3043787E-01 (-0.1164723E-01)
number of electron 86.0000130 magnetization 2.0019273
augmentation part 4.1909302 magnetization 0.2609490
Broyden mixing:
rms(total) = 0.65542E-01 rms(broyden)= 0.62681E-01
rms(prec ) = 0.82931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5188
5.3309 2.1442 2.1442 1.0319 1.0319 0.9343 0.7299 0.6287 0.6059 0.6059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 16.78333521
Ewald energy TEWEN = 3646.94518062
-Hartree energ DENC = -6804.08055461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 299.48215921
PAW double counting = 7300.40645286 -7298.84852702
entropy T*S EENTRO = 0.02602981
eigenvalues EBANDS = -1036.23691903
atomic energy EATOM = 3690.97217068
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.55067228 eV
energy without entropy = -184.57670209 energy(sigma->0) = -184.55934888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------