vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.09.03 02:09:00
running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Response_PMDAODA_CPU
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.75 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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: Response_PMDAODA_CPU
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 0.483 0.138 0.005- 26 1.22 23 1.40 2 1.50
2 0.512 0.161 0.010- 8 1.39 3 1.40 1 1.50
3 0.536 0.144 0.028- 5 1.39 2 1.40 4 1.50
4 0.524 0.109 0.035- 27 1.22 23 1.40 3 1.50
5 0.567 0.159 0.037- 30 1.09 6 1.39 3 1.39
6 0.571 0.192 0.026- 5 1.39 7 1.40 10 1.50
7 0.546 0.209 0.008- 8 1.39 6 1.40 9 1.49
8 0.515 0.194 1.000- 31 1.09 7 1.39 2 1.39
9 0.558 0.243 0.001- 28 1.22 24 1.42 7 1.49
10 0.600 0.215 0.031- 29 1.22 24 1.42 6 1.50
11 0.610 0.275 0.014- 16 1.40 12 1.40 24 1.43
12 0.599 0.304 0.029- 32 1.09 13 1.39 11 1.40
13 0.618 0.333 0.027- 33 1.09 12 1.39 14 1.40
14 0.649 0.333 0.010- 25 1.38 15 1.40 13 1.40
15 0.660 0.303 0.995- 34 1.09 16 1.39 14 1.40
16 0.641 0.274 0.997- 35 1.09 15 1.39 11 1.40
17 0.693 0.366 0.986- 22 1.39 18 1.40 25 1.40
18 0.685 0.379 0.954- 36 1.09 17 1.40 19 1.40
19 0.712 0.384 0.932- 37 1.09 18 1.40 20 1.40
20 0.745 0.377 0.941- 41 1.09 21 1.40 19 1.40
21 0.751 0.365 0.973- 38 1.09 20 1.40 22 1.40
22 0.725 0.359 0.996- 39 1.09 17 1.39 21 1.40
23 0.492 0.108 0.021- 40 1.02 1 1.40 4 1.40
24 0.590 0.245 0.016- 10 1.42 9 1.42 11 1.43
25 0.666 0.362 0.009- 14 1.38 17 1.40
26 0.457 0.143 0.990- 1 1.22
27 0.537 0.087 0.051- 4 1.22
28 0.544 0.266 0.986- 9 1.22
29 0.626 0.209 0.045- 10 1.22
30 0.586 0.146 0.051- 5 1.09
31 0.496 0.207 0.986- 8 1.09
32 0.575 0.305 0.042- 12 1.09
33 0.610 0.357 0.038- 13 1.09
34 0.684 0.303 0.982- 15 1.09
35 0.650 0.251 0.986- 16 1.09
36 0.660 0.384 0.948- 18 1.09
37 0.706 0.395 0.907- 19 1.09
38 0.777 0.359 0.980- 21 1.09
39 0.730 0.349 0.021- 22 1.09
40 0.477 0.087 0.021- 23 1.02
41 0.765 0.382 0.924- 20 1.09
LATTYP: Found a simple cubic cell.
ALAT = 40.0000000000
Lattice vectors:
A1 = ( 40.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 40.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 40.0000000000)
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 .
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 : 64000.0000
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
position of ions in fractional coordinates (direct lattice)
0.482804410 0.137795890 0.004698220
0.511638980 0.161010110 0.009977190
0.536414900 0.143980050 0.028133540
0.523927990 0.109426760 0.035396260
0.566757830 0.158841180 0.036745590
0.570597910 0.191810840 0.026142850
0.545685610 0.208852080 0.008333840
0.515421180 0.194027660 0.999572650
0.557816020 0.243398050 0.001231480
0.599604380 0.214910730 0.030826430
0.610461030 0.274693440 0.014070480
0.599210980 0.304325550 0.028896710
0.618421570 0.333201050 0.026841310
0.648979260 0.332582680 0.009740040
0.660415800 0.302976480 0.994993530
0.641048340 0.274072590 0.997286610
0.692565850 0.365913840 0.986044540
0.685405320 0.378665310 0.954362700
0.711597600 0.384377290 0.931999650
0.744521370 0.377258690 0.941255040
0.751296500 0.364504650 0.973061810
0.725307170 0.358817970 0.995720250
0.492208340 0.107987710 0.020532160
0.590151990 0.245382910 0.015501090
0.666470540 0.362280040 0.009006510
0.456530320 0.142786600 0.989972370
0.537467600 0.086827730 0.050815170
0.543510200 0.265798910 0.986247230
0.626154830 0.209345090 0.044802170
0.586113380 0.145609250 0.050682870
0.496121200 0.207261050 0.985560920
0.575212630 0.304798540 0.041844750
0.609992580 0.356569280 0.038098390
0.684198250 0.302501280 0.981697010
0.649798690 0.250920170 0.985857130
0.659547520 0.384231290 0.947694680
0.706194450 0.394587250 0.907267640
0.776999990 0.359009320 0.980405450
0.730134850 0.349089840 0.020738930
0.477418930 0.087294510 0.021276700
0.764932310 0.381784510 0.923712970
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
40 40
41 41
----------------------------------------------------------------------------------------
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)
0.025000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.025000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.025000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.025000000 0.025000000 0.025000000
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= 93
number of dos NEDOS = 301 number of ions NIONS = 41
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 1726
dimension x,y,z NGX = 196 NGY = 196 NGZ = 196
dimension x,y,z NGXF= 392 NGYF= 392 NGZF= 392
support grid NGXF= 392 NGYF= 392 NGZF= 392
ions per type = 22 2 5 12
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.15, 8.15 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 16.29, 16.29 a.u.
SYSTEM = Response_PMDAODA_CPU
POSCAR = Response_PMDAODA_CPU
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. 65.23 65.23 65.23*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
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= -0.366E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 140.0000 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; METHOD = LEGACY
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 = 0.27E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 1560.98 10533.98
Fermi-wavevector in a.u.,A,eV,Ry = 0.212516 0.401596 0.614478 0.045163
Thomas-Fermi vector in A = 0.982991
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 23
reciprocal 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 : 64000.00
direct lattice vectors reciprocal lattice vectors
40.000000000 0.000000000 0.000000000 0.025000000 0.000000000 0.000000000
0.000000000 40.000000000 0.000000000 0.000000000 0.025000000 0.000000000
0.000000000 0.000000000 40.000000000 0.000000000 0.000000000 0.025000000
length of vectors
40.000000000 40.000000000 40.000000000 0.025000000 0.025000000 0.025000000
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)
0.48280441 0.13779589 0.00469822
0.51163898 0.16101011 0.00997719
0.53641490 0.14398005 0.02813354
0.52392799 0.10942676 0.03539626
0.56675783 0.15884118 0.03674559
0.57059791 0.19181084 0.02614285
0.54568561 0.20885208 0.00833384
0.51542118 0.19402766 0.99957265
0.55781602 0.24339805 0.00123148
0.59960438 0.21491073 0.03082643
0.61046103 0.27469344 0.01407048
0.59921098 0.30432555 0.02889671
0.61842157 0.33320105 0.02684131
0.64897926 0.33258268 0.00974004
0.66041580 0.30297648 0.99499353
0.64104834 0.27407259 0.99728661
0.69256585 0.36591384 0.98604454
0.68540532 0.37866531 0.95436270
0.71159760 0.38437729 0.93199965
0.74452137 0.37725869 0.94125504
0.75129650 0.36450465 0.97306181
0.72530717 0.35881797 0.99572025
0.49220834 0.10798771 0.02053216
0.59015199 0.24538291 0.01550109
0.66647054 0.36228004 0.00900651
0.45653032 0.14278660 0.98997237
0.53746760 0.08682773 0.05081517
0.54351020 0.26579891 0.98624723
0.62615483 0.20934509 0.04480217
0.58611338 0.14560925 0.05068287
0.49612120 0.20726105 0.98556092
0.57521263 0.30479854 0.04184475
0.60999258 0.35656928 0.03809839
0.68419825 0.30250128 0.98169701
0.64979869 0.25092017 0.98585713
0.65954752 0.38423129 0.94769468
0.70619445 0.39458725 0.90726764
0.77699999 0.35900932 0.98040545
0.73013485 0.34908984 0.02073893
0.47741893 0.08729451 0.02127670
0.76493231 0.38178451 0.92371297
position of ions in cartesian coordinates (Angst):
19.31217640 5.51183560 0.18792880
20.46555920 6.44040440 0.39908760
21.45659600 5.75920200 1.12534160
20.95711960 4.37707040 1.41585040
22.67031320 6.35364720 1.46982360
22.82391640 7.67243360 1.04571400
21.82742440 8.35408320 0.33335360
20.61684720 7.76110640 39.98290600
22.31264080 9.73592200 0.04925920
23.98417520 8.59642920 1.23305720
24.41844120 10.98773760 0.56281920
23.96843920 12.17302200 1.15586840
24.73686280 13.32804200 1.07365240
25.95917040 13.30330720 0.38960160
26.41663200 12.11905920 39.79974120
25.64193360 10.96290360 39.89146440
27.70263400 14.63655360 39.44178160
27.41621280 15.14661240 38.17450800
28.46390400 15.37509160 37.27998600
29.78085480 15.09034760 37.65020160
30.05186000 14.58018600 38.92247240
29.01228680 14.35271880 39.82881000
19.68833360 4.31950840 0.82128640
23.60607960 9.81531640 0.62004360
26.65882160 14.49120160 0.36026040
18.26121280 5.71146400 39.59889480
21.49870400 3.47310920 2.03260680
21.74040800 10.63195640 39.44988920
25.04619320 8.37380360 1.79208680
23.44453520 5.82437000 2.02731480
19.84484800 8.29044200 39.42243680
23.00850520 12.19194160 1.67379000
24.39970320 14.26277120 1.52393560
27.36793000 12.10005120 39.26788040
25.99194760 10.03680680 39.43428520
26.38190080 15.36925160 37.90778720
28.24777800 15.78349000 36.29070560
31.07999960 14.36037280 39.21621800
29.20539400 13.96359360 0.82955720
19.09675720 3.49178040 0.85106800
30.59729240 15.27138040 36.94851880
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 581348
maximum and minimum number of plane-waves per node : 581348 581348
maximum number of plane-waves: 581348
maximum index in each direction:
IXMAX= 65 IYMAX= 65 IZMAX= 65
IXMIN= 0 IYMIN= -65 IZMIN= -65
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 270 to avoid them
WARNING: aliasing errors must be expected set NGY to 270 to avoid them
WARNING: aliasing errors must be expected set NGZ to 270 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 3313670. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 530190. kBytes
fftplans : 708090. kBytes
grid : 1756906. kBytes
one-center: 62. kBytes
wavefun : 288422. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX =131 NGY =131 NGZ =131
(NGX =392 NGY =392 NGZ =392)
gives a total of ****** points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 140.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 506 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.044
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------