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 2026.03.26 23:33:25
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 = 1
SYSTEM = *H + AM40
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
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
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 0.029 will be used for all atoms. This ferromagnetic |
| setup may break the symmetry of the crystal, in particular it may |
| rule out finding an antiferromagnetic solution. Thence, we |
| recommend setting the initial magnetic moment manually or verifying |
| carefully that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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 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
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
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 = 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 = 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
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
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: *H + AM40
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 0.508 0.334 0.502- 34 1.43 8 1.64
2 0.564 0.525 0.604- 9 1.62 8 1.63
3 0.705 0.363 0.611- 29 1.43 8 1.65
4 0.506 0.337 0.717- 30 1.43 8 1.64
5 0.519 0.666 0.764- 31 1.43 9 1.64
6 0.691 0.708 0.619- 32 1.43 9 1.64
7 0.482 0.730 0.556- 33 1.43 9 1.64
8 0.571 0.390 0.609- 2 1.63 4 1.64 1 1.64 3 1.65
9 0.565 0.657 0.635- 2 1.62 7 1.64 5 1.64 6 1.64
10 0.215 0.328 0.719-
11 0.840 0.256 0.617- 29 1.10
12 0.717 0.203 0.682- 29 1.10
13 0.726 0.207 0.533- 29 1.10
14 0.514 0.455 0.845- 30 1.10
15 0.475 0.317 0.884- 30 1.10
16 0.618 0.348 0.851- 30 1.10
17 0.433 0.817 0.773- 31 1.10
18 0.469 0.752 0.903- 31 1.10
19 0.574 0.821 0.823- 31 1.10
20 0.798 0.660 0.748- 32 1.10
21 0.794 0.567 0.631- 32 1.10
22 0.862 0.700 0.619- 32 1.10
23 0.491 0.683 0.388- 33 1.10
24 0.442 0.821 0.416- 33 1.10
25 0.588 0.789 0.429- 33 1.10
26 0.580 0.414 0.364- 34 1.10
27 0.466 0.323 0.337- 34 1.10
28 0.441 0.456 0.398- 34 1.10
29 0.748 0.251 0.611- 11 1.10 13 1.10 12 1.10 3 1.43
30 0.530 0.366 0.830- 15 1.10 14 1.10 16 1.10 4 1.43
31 0.498 0.770 0.818- 18 1.10 17 1.10 19 1.10 5 1.43
32 0.791 0.655 0.657- 22 1.10 21 1.10 20 1.10 6 1.43
33 0.503 0.757 0.442- 24 1.10 25 1.10 23 1.10 7 1.43
34 0.499 0.385 0.395- 27 1.10 28 1.10 26 1.10 1 1.43
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)
0.508155050 0.333701750 0.501976990
0.563709330 0.525156320 0.603684960
0.705441670 0.362571160 0.611292580
0.506202360 0.336561520 0.716890230
0.519131250 0.665789360 0.763657300
0.691037710 0.708135400 0.618867160
0.482351760 0.730050840 0.555773870
0.570697690 0.390001490 0.609300960
0.565287210 0.656805620 0.635335610
0.214659920 0.328382160 0.719245660
0.839697790 0.256425790 0.616627370
0.716697540 0.202935130 0.682316800
0.725904240 0.207456650 0.533371240
0.513920910 0.455467100 0.844606060
0.475422640 0.316542690 0.883737800
0.617620850 0.347777650 0.851462730
0.433358900 0.817339110 0.773227610
0.468970660 0.752022730 0.902728710
0.574380140 0.821018650 0.822766940
0.798214520 0.659630170 0.748073460
0.793799600 0.566935130 0.630878800
0.861891390 0.699514350 0.619278230
0.490936980 0.682894200 0.388093990
0.442022980 0.820768410 0.416413570
0.587506950 0.789361120 0.429406480
0.580435030 0.414413190 0.363966930
0.466021040 0.322690700 0.336869800
0.441088640 0.456301840 0.398050110
0.748384010 0.251405740 0.610890330
0.530195140 0.366290930 0.829799540
0.498134660 0.769936120 0.817771580
0.791002290 0.655074710 0.656535350
0.502543060 0.756757290 0.441563120
0.499071620 0.385072490 0.395197180
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= 68
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 = 7 2 19 6
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 = unknown system
POSCAR = *H + AM40
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 = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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 = 16.00 28.09 1.00 12.01
Ionic Valenz
ZVAL = 6.00 4.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 93.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.37E-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 = 0.618094 1.168028 5.197973 0.382040
Thomas-Fermi vector in A = 1.676414
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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)
0.50815505 0.33370175 0.50197699
0.56370933 0.52515632 0.60368496
0.70544167 0.36257116 0.61129258
0.50620236 0.33656152 0.71689023
0.51913125 0.66578936 0.76365730
0.69103771 0.70813540 0.61886716
0.48235176 0.73005084 0.55577387
0.57069769 0.39000149 0.60930096
0.56528721 0.65680562 0.63533561
0.21465992 0.32838216 0.71924566
0.83969779 0.25642579 0.61662737
0.71669754 0.20293513 0.68231680
0.72590424 0.20745665 0.53337124
0.51392091 0.45546710 0.84460606
0.47542264 0.31654269 0.88373780
0.61762085 0.34777765 0.85146273
0.43335890 0.81733911 0.77322761
0.46897066 0.75202273 0.90272871
0.57438014 0.82101865 0.82276694
0.79821452 0.65963017 0.74807346
0.79379960 0.56693513 0.63087880
0.86189139 0.69951435 0.61927823
0.49093698 0.68289420 0.38809399
0.44202298 0.82076841 0.41641357
0.58750695 0.78936112 0.42940648
0.58043503 0.41441319 0.36396693
0.46602104 0.32269070 0.33686980
0.44108864 0.45630184 0.39805011
0.74838401 0.25140574 0.61089033
0.53019514 0.36629093 0.82979954
0.49813466 0.76993612 0.81777158
0.79100229 0.65507471 0.65653535
0.50254306 0.75675729 0.44156312
0.49907162 0.38507249 0.39519718
position of ions in cartesian coordinates (Angst):
6.09786060 4.00442100 6.02372388
6.76451196 6.30187584 7.24421952
8.46530004 4.35085392 7.33551096
6.07442832 4.03873824 8.60268276
6.22957500 7.98947232 9.16388760
8.29245252 8.49762480 7.42640592
5.78822112 8.76061008 6.66928644
6.84837228 4.68001788 7.31161152
6.78344652 7.88166744 7.62402732
2.57591904 3.94058592 8.63094792
10.07637348 3.07710948 7.39952844
8.60037048 2.43522156 8.18780160
8.71085088 2.48947980 6.40045488
6.16705092 5.46560520 10.13527272
5.70507168 3.79851228 10.60485360
7.41145020 4.17333180 10.21755276
5.20030680 9.80806932 9.27873132
5.62764792 9.02427276 10.83274452
6.89256168 9.85222380 9.87320328
9.57857424 7.91556204 8.97688152
9.52559520 6.80322156 7.57054560
10.34269668 8.39417220 7.43133876
5.89124376 8.19473040 4.65712788
5.30427576 9.84922092 4.99696284
7.05008340 9.47233344 5.15287776
6.96522036 4.97295828 4.36760316
5.59225248 3.87228840 4.04243760
5.29306368 5.47562208 4.77660132
8.98060812 3.01686888 7.33068396
6.36234168 4.39549116 9.95759448
5.97761592 9.23923344 9.81325896
9.49202748 7.86089652 7.87842420
6.03051672 9.08108748 5.29875744
5.98885944 4.62086988 4.74236616
--------------------------------------------------------------------------------------------------------
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 246054. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2923. kBytes
fftplans : 15609. kBytes
grid : 59443. kBytes
one-center: 208. kBytes
wavefun : 137871. 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 93.0000000 magnetization 1.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 1031 (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 : 2600
total energy-change (2. order) : 0.7110155E+03 (-0.2791210E+04)
number of electron 93.0000000 magnetization 1.0000000
augmentation part 93.0000000 magnetization 1.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7550.57669020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.84651721
PAW double counting = 3293.76632552 -3274.75547156
entropy T*S EENTRO = 0.00116212
eigenvalues EBANDS = -595.15887031
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 711.01547514 eV
energy without entropy = 711.01431302 energy(sigma->0) = 711.01508776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3340
total energy-change (2. order) :-0.7138207E+03 (-0.6782543E+03)
number of electron 93.0000000 magnetization 1.0000000
augmentation part 93.0000000 magnetization 1.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7550.57669020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.84651721
PAW double counting = 3293.76632552 -3274.75547156
entropy T*S EENTRO = 0.00774256
eigenvalues EBANDS = -1308.98614721
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.80522132 eV
energy without entropy = -2.81296388 energy(sigma->0) = -2.80780218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.1932019E+03 (-0.1920477E+03)
number of electron 93.0000000 magnetization 1.0000000
augmentation part 93.0000000 magnetization 1.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7550.57669020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.84651721
PAW double counting = 3293.76632552 -3274.75547156
entropy T*S EENTRO = 0.02150266
eigenvalues EBANDS = -1502.20182948
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -196.00714349 eV
energy without entropy = -196.02864615 energy(sigma->0) = -196.01431104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.8859162E+01 (-0.8834598E+01)
number of electron 93.0000000 magnetization 1.0000000
augmentation part 93.0000000 magnetization 1.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7550.57669020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.84651721
PAW double counting = 3293.76632552 -3274.75547156
entropy T*S EENTRO = 0.02215356
eigenvalues EBANDS = -1511.06164283
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.86630595 eV
energy without entropy = -204.88845951 energy(sigma->0) = -204.87369047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) :-0.1677154E+00 (-0.1675668E+00)
number of electron 93.0000051 magnetization 0.9999999
augmentation part 6.1248820 magnetization 0.0160670
Broyden mixing:
rms(total) = 0.28239E+01 rms(broyden)= 0.28202E+01
rms(prec ) = 0.33269E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7550.57669020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 298.84651721
PAW double counting = 3293.76632552 -3274.75547156
entropy T*S EENTRO = 0.02216523
eigenvalues EBANDS = -1511.22936991
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.03402135 eV
energy without entropy = -205.05618658 energy(sigma->0) = -205.04140976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2468
total energy-change (2. order) : 0.2055370E+02 (-0.4685638E+01)
number of electron 93.0000054 magnetization 0.9999998
augmentation part 5.3188948 magnetization 0.0077921
Broyden mixing:
rms(total) = 0.13840E+01 rms(broyden)= 0.13835E+01
rms(prec ) = 0.15508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2038
1.2038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7747.39631839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.91493679
PAW double counting = 5238.03772766 -5221.32726800
entropy T*S EENTRO = 0.02003684
eigenvalues EBANDS = -1307.62193624
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.48031897 eV
energy without entropy = -184.50035581 energy(sigma->0) = -184.48699792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.1987440E+01 (-0.5155509E+00)
number of electron 93.0000055 magnetization 0.9999997
augmentation part 5.2057463 magnetization 0.0157346
Broyden mixing:
rms(total) = 0.61683E+00 rms(broyden)= 0.61672E+00
rms(prec ) = 0.70819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
1.0023 1.7640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7829.98702237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.30168375
PAW double counting = 7430.95516896 -7414.86937642
entropy T*S EENTRO = 0.02032151
eigenvalues EBANDS = -1227.78103704
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.46775926 eV
energy without entropy = -186.48808077 energy(sigma->0) = -186.47453310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) : 0.1131923E+01 (-0.1253268E+00)
number of electron 93.0000055 magnetization 0.9999997
augmentation part 5.2482313 magnetization 0.0243847
Broyden mixing:
rms(total) = 0.21847E+00 rms(broyden)= 0.21842E+00
rms(prec ) = 0.28258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
2.0286 1.2044 0.7146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7875.20280085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.15565902
PAW double counting = 8770.50162766 -8754.14399205
entropy T*S EENTRO = 0.03703388
eigenvalues EBANDS = -1184.57586627
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.33583626 eV
energy without entropy = -185.37287014 energy(sigma->0) = -185.34818089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2452
total energy-change (2. order) :-0.1363022E+01 (-0.3513746E-01)
number of electron 93.0000055 magnetization 0.9999997
augmentation part 5.2236241 magnetization 0.0165075
Broyden mixing:
rms(total) = 0.11240E+00 rms(broyden)= 0.11232E+00
rms(prec ) = 0.16045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
2.2799 1.3040 1.1080 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7895.58791674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.86081757
PAW double counting = 9044.74151956 -9028.73124873
entropy T*S EENTRO = 0.03051563
eigenvalues EBANDS = -1164.90504814
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.69885850 eV
energy without entropy = -186.72937413 energy(sigma->0) = -186.70903037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) : 0.2329157E+00 (-0.1371950E-01)
number of electron 93.0000054 magnetization 0.9999997
augmentation part 5.2045103 magnetization 0.0142693
Broyden mixing:
rms(total) = 0.60191E-01 rms(broyden)= 0.60036E-01
rms(prec ) = 0.10475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.2439 1.6335 0.9667 0.6992 0.6992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7910.82482179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.63328451
PAW double counting = 9137.80949710 -9121.76381970
entropy T*S EENTRO = 0.03064325
eigenvalues EBANDS = -1150.24322856
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.46594282 eV
energy without entropy = -186.49658607 energy(sigma->0) = -186.47615724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.5901507E-01 (-0.4774528E-02)
number of electron 93.0000054 magnetization 0.9999997
augmentation part 5.2078283 magnetization 0.0146409
Broyden mixing:
rms(total) = 0.45553E-01 rms(broyden)= 0.45305E-01
rms(prec ) = 0.86549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.1673 1.8026 0.9206 0.9206 0.6704 0.4850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7915.05602616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.63363187
PAW double counting = 9107.76823491 -9091.72078942
entropy T*S EENTRO = 0.03118169
eigenvalues EBANDS = -1146.07369314
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.52495789 eV
energy without entropy = -186.55613958 energy(sigma->0) = -186.53535179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1573910E+00 (-0.2917165E-02)
number of electron 93.0000054 magnetization 0.9999996
augmentation part 5.2127626 magnetization 0.0150031
Broyden mixing:
rms(total) = 0.28182E-01 rms(broyden)= 0.27979E-01
rms(prec ) = 0.66655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
2.2061 2.2061 1.2085 1.2085 0.8264 0.6324 0.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7919.12771829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.52347067
PAW double counting = 9085.04668330 -9068.99498121
entropy T*S EENTRO = 0.03174614
eigenvalues EBANDS = -1142.05405185
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.68234889 eV
energy without entropy = -186.71409503 energy(sigma->0) = -186.69293094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.6006121E-01 (-0.3646225E-02)
number of electron 93.0000054 magnetization 0.9999996
augmentation part 5.2182877 magnetization 0.0152463
Broyden mixing:
rms(total) = 0.26752E-01 rms(broyden)= 0.26687E-01
rms(prec ) = 0.42318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
2.7325 2.4894 1.4496 0.9487 0.8171 0.8171 0.6080 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 18.75351210
Ewald energy TEWEN = 4168.30776168
-Hartree energ DENC = -7933.37849701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.65981329
PAW double counting = 9057.75231825 -9041.66150253
entropy T*S EENTRO = 0.03322772
eigenvalues EBANDS = -1128.04027217
atomic energy EATOM = 4351.83122857
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.74241011 eV
energy without entropy = -186.77563782 energy(sigma->0) = -186.75348601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------