paper/data/MAPI/LDA/OUTCAR
vasp.5.4.1 24Jun15 (build Nov 25 2015 16:01:35) complex
executed on CrayXC-Intel date 2016.06.07 15:41:23
running on 192 total cores
distrk: each k-point on 24 cores, 8 groups
distr: one band on NCORES_PER_BAND= 6 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW C 31May2000
POTCAR: PAW N 31May2000
POTCAR: PAW H 06May1998
POTCAR: PAW Pb_d 30Apr1998
POTCAR: PAW I 03Oct2001
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NPAR=number of cores might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 have enabled k-point parallelism (KPAR>1). |
| This developmental code was originally written by Paul Kent at ORNL, |
| and carefully double checked in Vienna. |
| GW as well as linear response parallelism added by Martijn Marsman |
| and Georg Kresse. |
| Carefully verify results versus KPAR=1. |
| Report problems to Paul Kent and Vienna. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW C 31May2000
VRHFIN =C: s2p2
LEXCH = CA
EATOM = 146.6877 eV, 10.7812 Ry
TITEL = PAW C 31May2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 12.011; ZVAL = 4.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.630; RWIGS = .863 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 644.873
DEXC = .000
RMAX = 2.266 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.501 radius for radial grids
RDEPT = 1.300 core radius for aug-charge
QCUT = -5.516; QGAM = 11.032 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.200
0 .000 23 1.200
1 .000 23 1.500
1 2.500 23 1.500
2 .000 7 1.500
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
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 N 31May2000
VRHFIN =N: s2p3
LEXCH = CA
EATOM = 263.8773 eV, 19.3944 Ry
TITEL = PAW N 31May2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 14.001; ZVAL = 5.000 mass and valenz
RCORE = 1.500 outmost cutoff radius
RWIGS = 1.400; RWIGS = .741 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 555.011
DEXC = .000
RMAX = 2.248 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.514 core radius for depl-charge
QCUT = -5.561; QGAM = 11.121 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.200
0 .000 23 1.200
1 .000 23 1.500
1 .700 23 1.500
2 .000 7 1.500
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
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 H 06May1998
VRHFIN =H: ultrasoft test
LEXCH = CA
EATOM = 12.1334 eV, .8918 Ry
TITEL = PAW H 06May1998
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = .000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = .700; RWIGS = .370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = .701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 2.177 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 core radius for depl-charge
QCUT = -5.742; QGAM = 11.483 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 1.100
0 .500 23 1.100
1 -.300 23 1.100
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 Pb_d 30Apr1998
VRHFIN =Pb:
LEXCH = CA
EATOM = 1665.9092 eV, 122.4409 Ry
TITEL = PAW Pb_d 30Apr1998
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 207.200; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 3.260; RWIGS = 1.725 wigner-seitz radius (au A)
ENMAX = 237.817; ENMIN = 178.363 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 391.914
DEXC = -.002
RMAX = 2.990 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.643 core radius for depl-charge
QCUT = -4.181; QGAM = 8.362 optimization parameters
Description
l E TYP RCUT TYP RCUT
2 .000 23 2.500
2 .100 23 2.500
0 .000 23 2.500
0 1.000 23 2.500
1 .000 23 2.500
1 1.000 23 2.500
3 -.100 7 2.500
local pseudopotential read in
partial core-charges read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW I 03Oct2001
VRHFIN =I : s2p5
LEXCH = CA
EATOM = 318.2436 eV, 23.3902 Ry
TITEL = PAW I 03Oct2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 126.904; ZVAL = 7.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.810; RWIGS = 1.487 wigner-seitz radius (au A)
ENMAX = 175.712; ENMIN = 131.784 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 370.139
DEXC = -.063
RMAX = 3.478 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.392 radius for radial grids
QCUT = -3.594; QGAM = 7.187 optimization parameters
Description
l E TYP RCUT TYP RCUT
0 .000 23 2.300
0 .000 23 2.300
1 .000 23 2.300
1 .000 23 2.300
2 .000 23 2.300
3 -.100 23 2.300
local pseudopotential read in
partial core-charges 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
non local Contribution for L= 2 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 5
number of lm-projection operators is LMMAX = 13
PAW C 31May2000 :
energy of atom 1 EATOM= -146.6877
kinetic energy error for atom= 0.0075 (will be added to EATOM!!)
PAW N 31May2000 :
energy of atom 2 EATOM= -263.8773
kinetic energy error for atom= 0.0135 (will be added to EATOM!!)
PAW H 06May1998 :
energy of atom 3 EATOM= -12.1334
kinetic energy error for atom= 0.0018 (will be added to EATOM!!)
PAW Pb_d 30Apr1998 :
energy of atom 4 EATOM=-1665.9092
kinetic energy error for atom= 0.0047 (will be added to EATOM!!)
PAW I 03Oct2001 :
energy of atom 5 EATOM= -318.2436
kinetic energy error for atom= 0.0009 (will be added to EATOM!!)
POSCAR: MA-Pb-I (Github)
positions in direct lattice
velocities in cartesian coordinates
exchange correlation table for LEXCH = 2
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.903 1.000 0.996- 3 1.10 5 1.10 4 1.10 2 1.48
2 0.137 1.000 0.025- 6 1.04 7 1.04 8 1.05 1 1.48
3 0.865 1.000 0.826- 1 1.10
4 0.838 0.144 0.072- 1 1.10
5 0.838 0.857 0.072- 1 1.10
6 0.208 0.134 0.958- 2 1.04
7 0.207 0.865 0.958- 2 1.04
8 0.182 0.000 0.185- 2 1.05
9 0.476 0.500 0.476- 12 3.07 10 3.15 11 3.15 11 3.15 10 3.18 12 3.23
10 0.427 0.500 0.973- 9 3.15 9 3.18
11 0.436 0.000 0.507- 9 3.15 9 3.15
12 0.963 0.500 0.448- 9 3.07 9 3.23
LATTYP: Found a simple monoclinic cell.
ALAT = 6.2901201248
B/A-ratio = 0.9974197462
C/A-ratio = 1.4105278383
COS(beta) = -0.7044835581
Lattice vectors:
A1 = ( -6.2901201248, 0.0000000000, 0.0000000000)
A2 = ( -0.0000776940, -6.2738900180, 0.0000000000)
A3 = ( 6.2504525538, -0.0001537931, 6.2969150416)
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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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
KPOINTS: Automatically generated mesh SCF: 112, k
k-points in reciprocal lattice
Space group operators:
irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z
1 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied |
| in the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 50 now NBANDS = 52 |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 628 k-points in BZ NKDIM = 628 number of bands NBANDS= 52
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 110592
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 25940
dimension x,y,z NGX = 48 NGY = 48 NGZ = 48
dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 96
support grid NGXF= 96 NGYF= 96 NGZF= 96
ions per type = 1 1 6 1 3
NGX,Y,Z is equivalent to a cutoff of 12.69, 12.72, 12.67 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.37, 25.44, 25.34 a.u.
I would recommend the setting:
dimension x,y,z NGX = 46 NGY = 46 NGZ = 46
SYSTEM = Name
POSCAR = MA-Pb-I (Github)
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 11 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 11.47 11.44 11.48*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-05 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= 0 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.5E-02 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 = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 3 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 =****** mass= -0.904E-27a.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 = 12.01 14.00 1.00207.20126.90
Ionic Valenz
ZVAL = 4.00 5.00 1.00 14.00 7.00
Atomic Wigner-Seitz radii
RWIGS = -1.00 -1.00 -1.00 -1.00 -1.00
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 50.0000 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 = 0; SIGMA = 0.01 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 = 0.01
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.48E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.71 139.75
Fermi-wavevector in a.u.,A,eV,Ry = 0.959306 1.812825 12.520994 0.920267
Thomas-Fermi vector in A = 2.088490
Write flags
LWAVE = T write WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 10 0 simple, 1 ext, 2 COOP (PROOUT)
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
Core level calculations are selected ICORELEVEL = 1
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 2 internal setting for exchange type
VOSKOWN= 0 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential remain constant 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
no mixing
using additional bands 27
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use of overlap-Matrix (Vanderbilt PP)
Gauss-broadening in eV SIGMA = 0.01
--------------------------------------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 248.50
direct lattice vectors reciprocal lattice vectors
6.290120125 0.000000000 0.000000000 0.158979476 -0.000001969 0.001001495
0.000077694 6.273890018 0.000000000 0.000000000 0.159390744 0.000003893
-0.039667571 -0.000153793 6.296915042 0.000000000 0.000000000 0.158807923
length of vectors
6.290120125 6.273890018 6.297039986 0.158982630 0.159390744 0.158807923
k-points in units of 2pi/SCALE and weight: Automatically generated mesh SCF: 112, k
0.00000000 0.00000000 0.00000000 0.005
0.02649658 -0.00000033 0.00016692 0.009
0.05299316 -0.00000066 0.00033383 0.009
0.07948974 -0.00000098 0.00050075 0.005
0.00000000 0.02656512 0.00000065 0.009
0.02649658 0.02656480 0.00016756 0.009
0.05299316 0.02656447 0.00033448 0.009
0.07948974 0.02656414 0.00050140 0.009
-0.05299316 0.02656578 -0.00033318 0.009
-0.02649658 0.02656545 -0.00016627 0.009
0.00000000 0.05313025 0.00000130 0.009
0.02649658 0.05312992 0.00016821 0.009
0.05299316 0.05312959 0.00033513 0.009
0.07948974 0.05312926 0.00050205 0.009
-0.05299316 0.05313090 -0.00033253 0.009
-0.02649658 0.05313058 -0.00016562 0.009
0.00000000 0.07969537 0.00000195 0.005
0.02649658 0.07969504 0.00016886 0.009
0.05299316 0.07969472 0.00033578 0.009
0.07948974 0.07969439 0.00050269 0.005
0.00000000 0.00000000 0.02646799 0.009
0.02649658 -0.00000033 0.02663490 0.009
0.05299316 -0.00000066 0.02680182 0.009
0.07948974 -0.00000098 0.02696873 0.009
-0.05299316 0.00000066 0.02613416 0.009
-0.02649658 0.00000033 0.02630107 0.009
0.00000000 0.02656512 0.02646864 0.009
0.02649658 0.02656480 0.02663555 0.009
0.05299316 0.02656447 0.02680247 0.009
0.07948974 0.02656414 0.02696938 0.009
-0.05299316 0.02656578 0.02613480 0.009
-0.02649658 0.02656545 0.02630172 0.009
0.00000000 0.05313025 0.02646928 0.009
0.02649658 0.05312992 0.02663620 0.009
0.05299316 0.05312959 0.02680312 0.009
0.07948974 0.05312926 0.02697003 0.009
-0.05299316 0.05313090 0.02613545 0.009
-0.02649658 0.05313058 0.02630237 0.009
0.00000000 0.07969537 0.02646993 0.009
0.02649658 0.07969504 0.02663685 0.009
0.05299316 0.07969472 0.02680377 0.009
0.07948974 0.07969439 0.02697068 0.009
-0.05299316 0.07969603 0.02613610 0.009
-0.02649658 0.07969570 0.02630302 0.009
0.00000000 -0.05313025 0.02646669 0.009
0.02649658 -0.05313058 0.02663361 0.009
0.05299316 -0.05313090 0.02680052 0.009
0.07948974 -0.05313123 0.02696744 0.009
-0.05299316 -0.05312959 0.02613286 0.009
-0.02649658 -0.05312992 0.02629977 0.009
0.00000000 -0.02656512 0.02646734 0.009
0.02649658 -0.02656545 0.02663425 0.009
0.05299316 -0.02656578 0.02680117 0.009
0.07948974 -0.02656611 0.02696809 0.009
-0.05299316 -0.02656447 0.02613351 0.009
-0.02649658 -0.02656480 0.02630042 0.009
0.00000000 0.00000000 0.05293597 0.009
0.02649658 -0.00000033 0.05310289 0.009
0.05299316 -0.00000066 0.05326981 0.009
0.07948974 -0.00000098 0.05343672 0.009
-0.05299316 0.00000066 0.05260214 0.009
-0.02649658 0.00000033 0.05276906 0.009
0.00000000 0.02656512 0.05293662 0.009
0.02649658 0.02656480 0.05310354 0.009
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position of ions in fractional coordinates (direct lattice)
0.90278000 0.99996299 0.99633503
0.13658300 0.99982703 0.02487800
0.86450797 0.99971300 0.82573497
0.83779401 0.14375700 0.07192800
0.83758902 0.85651600 0.07238300
0.20758800 0.13427401 0.95813400
0.20739301 0.86506301 0.95849699
0.18201301 0.00000300 0.18535300
0.47617099 0.50003099 0.47564700
0.42680299 0.49988300 0.97260898
0.43586001 0.00004500 0.50654203
0.96289802 0.50022697 0.44774699
position of ions in cartesian coordinates (Angst):
5.63915012 6.27350457 6.27383704
0.85821431 6.27280098 0.15665466
5.40518177 6.27196244 5.19958297
5.26698290 0.90190455 0.45292452
5.26573087 5.37367608 0.45578961
1.26775705 0.84227299 6.03328837
1.26657288 5.42716279 6.03557410
1.13753116 -0.00000968 1.16715207
2.97634380 3.13706631 2.99510876
2.64609990 3.13606136 6.12443614
2.72151852 0.00020442 3.18965211
6.03902202 3.13830016 2.81942477
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 6329
k-point 2 : 0.1667 0.0000 0.0000 plane waves: 6328
k-point 3 : 0.3333 0.0000 0.0000 plane waves: 6330
k-point 4 : 0.5000 0.0000 0.0000 plane waves: 6342
k-point 5 : 0.0000 0.1667 0.0000 plane waves: 6328
k-point 6 : 0.1667 0.1667 0.0000 plane waves: 6317
k-point 7 : 0.3333 0.1667 0.0000 plane waves: 6315
k-point 8 : 0.5000 0.1667 0.0000 plane waves: 6314
k-point 9 : -0.3333 0.1667 0.0000 plane waves: 6315
k-point 10 : -0.1667 0.1667 0.0000 plane waves: 6317
k-point 11 : 0.0000 0.3333 0.0000 plane waves: 6327
k-point 12 : 0.1667 0.3333 0.0000 plane waves: 6315
k-point 13 : 0.3333 0.3333 0.0000 plane waves: 6301
k-point 14 : 0.5000 0.3333 0.0000 plane waves: 6298
k-point 15 : -0.3333 0.3333 0.0000 plane waves: 6301
k-point 16 : -0.1667 0.3333 0.0000 plane waves: 6315
k-point 17 : 0.0000 0.5000 0.0000 plane waves: 6358
k-point 18 : 0.1667 0.5000 0.0000 plane waves: 6316
k-point 19 : 0.3333 0.5000 0.0000 plane waves: 6298
k-point 20 : 0.5000 0.5000 0.0000 plane waves: 6272
k-point 21 : 0.0000 0.0000 0.1667 plane waves: 6326
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k-point ** : 0.2021 0.5000 0.2021 plane waves: 6296
k-point ** : 0.1986 0.5000 0.1986 plane waves: 6298
k-point ** : 0.1950 0.5000 0.1950 plane waves: 6298
k-point ** : 0.1915 0.5000 0.1915 plane waves: 6299
k-point ** : 0.1879 0.5000 0.1879 plane waves: 6300
k-point ** : 0.1844 0.5000 0.1844 plane waves: 6302
k-point ** : 0.1809 0.5000 0.1809 plane waves: 6304
k-point ** : 0.1773 0.5000 0.1773 plane waves: 6308
k-point ** : 0.1738 0.5000 0.1738 plane waves: 6308
k-point ** : 0.1702 0.5000 0.1702 plane waves: 6308
k-point ** : 0.1667 0.5000 0.1667 plane waves: 6305
k-point ** : 0.1631 0.5000 0.1631 plane waves: 6306
k-point ** : 0.1596 0.5000 0.1596 plane waves: 6308
k-point ** : 0.1560 0.5000 0.1560 plane waves: 6308
k-point ** : 0.1525 0.5000 0.1525 plane waves: 6307
k-point ** : 0.1489 0.5000 0.1489 plane waves: 6310
k-point ** : 0.1454 0.5000 0.1454 plane waves: 6310
k-point ** : 0.1418 0.5000 0.1418 plane waves: 6312
k-point ** : 0.1383 0.5000 0.1383 plane waves: 6316
k-point ** : 0.1348 0.5000 0.1348 plane waves: 6322
k-point ** : 0.1312 0.5000 0.1312 plane waves: 6320
k-point ** : 0.1277 0.5000 0.1277 plane waves: 6318
k-point ** : 0.1241 0.5000 0.1241 plane waves: 6324
k-point ** : 0.1206 0.5000 0.1206 plane waves: 6321
k-point ** : 0.1170 0.5000 0.1170 plane waves: 6322
k-point ** : 0.1135 0.5000 0.1135 plane waves: 6324
k-point ** : 0.1099 0.5000 0.1099 plane waves: 6322
k-point ** : 0.1064 0.5000 0.1064 plane waves: 6320
k-point ** : 0.1028 0.5000 0.1028 plane waves: 6326
k-point ** : 0.0993 0.5000 0.0993 plane waves: 6326
k-point ** : 0.0957 0.5000 0.0957 plane waves: 6330
k-point ** : 0.0922 0.5000 0.0922 plane waves: 6330
k-point ** : 0.0887 0.5000 0.0887 plane waves: 6334
k-point ** : 0.0851 0.5000 0.0851 plane waves: 6334
k-point ** : 0.0816 0.5000 0.0816 plane waves: 6333
k-point ** : 0.0780 0.5000 0.0780 plane waves: 6332
k-point ** : 0.0745 0.5000 0.0745 plane waves: 6336
k-point ** : 0.0709 0.5000 0.0709 plane waves: 6336
k-point ** : 0.0674 0.5000 0.0674 plane waves: 6336
k-point ** : 0.0638 0.5000 0.0638 plane waves: 6338
k-point ** : 0.0603 0.5000 0.0603 plane waves: 6338
k-point ** : 0.0567 0.5000 0.0567 plane waves: 6338
k-point ** : 0.0532 0.5000 0.0532 plane waves: 6345
k-point ** : 0.0496 0.5000 0.0496 plane waves: 6350
k-point ** : 0.0461 0.5000 0.0461 plane waves: 6346
k-point ** : 0.0426 0.5000 0.0426 plane waves: 6349
k-point ** : 0.0390 0.5000 0.0390 plane waves: 6350
k-point ** : 0.0355 0.5000 0.0355 plane waves: 6352
k-point ** : 0.0319 0.5000 0.0319 plane waves: 6354
k-point ** : 0.0284 0.5000 0.0284 plane waves: 6356
k-point ** : 0.0248 0.5000 0.0248 plane waves: 6360
k-point ** : 0.0213 0.5000 0.0213 plane waves: 6360
k-point ** : 0.0177 0.5000 0.0177 plane waves: 6366
k-point ** : 0.0142 0.5000 0.0142 plane waves: 6364
k-point ** : 0.0106 0.5000 0.0106 plane waves: 6362
k-point ** : 0.0071 0.5000 0.0071 plane waves: 6366
k-point ** : 0.0035 0.5000 0.0035 plane waves: 6362
k-point ** : 0.0000 0.5000 0.0000 plane waves: 6358
k-point ** : 0.0050 0.5000 0.0000 plane waves: 6362
k-point ** : 0.0100 0.5000 0.0000 plane waves: 6358
k-point ** : 0.0150 0.5000 0.0000 plane waves: 6358
k-point ** : 0.0200 0.5000 0.0000 plane waves: 6360
k-point ** : 0.0250 0.5000 0.0000 plane waves: 6360
k-point ** : 0.0300 0.5000 0.0000 plane waves: 6360
k-point ** : 0.0350 0.5000 0.0000 plane waves: 6362
k-point ** : 0.0400 0.5000 0.0000 plane waves: 6354
k-point ** : 0.0450 0.5000 0.0000 plane waves: 6354
k-point ** : 0.0500 0.5000 0.0000 plane waves: 6350
k-point ** : 0.0550 0.5000 0.0000 plane waves: 6346
k-point ** : 0.0600 0.5000 0.0000 plane waves: 6344
k-point ** : 0.0650 0.5000 0.0000 plane waves: 6344
k-point ** : 0.0700 0.5000 0.0000 plane waves: 6342
k-point ** : 0.0750 0.5000 0.0000 plane waves: 6348
k-point ** : 0.0800 0.5000 0.0000 plane waves: 6345
k-point ** : 0.0850 0.5000 0.0000 plane waves: 6344
k-point ** : 0.0900 0.5000 0.0000 plane waves: 6340
k-point ** : 0.0950 0.5000 0.0000 plane waves: 6338
k-point ** : 0.1000 0.5000 0.0000 plane waves: 6340
k-point ** : 0.1050 0.5000 0.0000 plane waves: 6337
k-point ** : 0.1100 0.5000 0.0000 plane waves: 6332
k-point ** : 0.1150 0.5000 0.0000 plane waves: 6330
k-point ** : 0.1200 0.5000 0.0000 plane waves: 6330
k-point ** : 0.1250 0.5000 0.0000 plane waves: 6330
k-point ** : 0.1300 0.5000 0.0000 plane waves: 6328
k-point ** : 0.1350 0.5000 0.0000 plane waves: 6332
k-point ** : 0.1400 0.5000 0.0000 plane waves: 6324
k-point ** : 0.1450 0.5000 0.0000 plane waves: 6324
k-point ** : 0.1500 0.5000 0.0000 plane waves: 6326
k-point ** : 0.1550 0.5000 0.0000 plane waves: 6320
k-point ** : 0.1600 0.5000 0.0000 plane waves: 6318
k-point ** : 0.1650 0.5000 0.0000 plane waves: 6316
k-point ** : 0.1700 0.5000 0.0000 plane waves: 6318
k-point ** : 0.1750 0.5000 0.0000 plane waves: 6318
k-point ** : 0.1800 0.5000 0.0000 plane waves: 6314
k-point ** : 0.1850 0.5000 0.0000 plane waves: 6310
k-point ** : 0.1900 0.5000 0.0000 plane waves: 6310
k-point ** : 0.1950 0.5000 0.0000 plane waves: 6306
k-point ** : 0.2000 0.5000 0.0000 plane waves: 6310
k-point ** : 0.2050 0.5000 0.0000 plane waves: 6306
k-point ** : 0.2100 0.5000 0.0000 plane waves: 6304
k-point ** : 0.2150 0.5000 0.0000 plane waves: 6300
k-point ** : 0.2200 0.5000 0.0000 plane waves: 6304
k-point ** : 0.2250 0.5000 0.0000 plane waves: 6304
k-point ** : 0.2300 0.5000 0.0000 plane waves: 6304
k-point ** : 0.2350 0.5000 0.0000 plane waves: 6304
k-point ** : 0.2400 0.5000 0.0000 plane waves: 6306
k-point ** : 0.2450 0.5000 0.0000 plane waves: 6308
k-point ** : 0.2500 0.5000 0.0000 plane waves: 6306
k-point ** : 0.2550 0.5000 0.0000 plane waves: 6300
k-point ** : 0.2600 0.5000 0.0000 plane waves: 6302
k-point ** : 0.2650 0.5000 0.0000 plane waves: 6300
k-point ** : 0.2700 0.5000 0.0000 plane waves: 6300
k-point ** : 0.2750 0.5000 0.0000 plane waves: 6300
k-point ** : 0.2800 0.5000 0.0000 plane waves: 6302
k-point ** : 0.2850 0.5000 0.0000 plane waves: 6300
k-point ** : 0.2900 0.5000 0.0000 plane waves: 6302
k-point ** : 0.2950 0.5000 0.0000 plane waves: 6300
k-point ** : 0.3000 0.5000 0.0000 plane waves: 6300
k-point ** : 0.3050 0.5000 0.0000 plane waves: 6302
k-point ** : 0.3100 0.5000 0.0000 plane waves: 6304
k-point ** : 0.3150 0.5000 0.0000 plane waves: 6302
k-point ** : 0.3200 0.5000 0.0000 plane waves: 6294
k-point ** : 0.3250 0.5000 0.0000 plane waves: 6296
k-point ** : 0.3300 0.5000 0.0000 plane waves: 6298
k-point ** : 0.3350 0.5000 0.0000 plane waves: 6298
k-point ** : 0.3400 0.5000 0.0000 plane waves: 6297
k-point ** : 0.3450 0.5000 0.0000 plane waves: 6296
k-point ** : 0.3500 0.5000 0.0000 plane waves: 6296
k-point ** : 0.3550 0.5000 0.0000 plane waves: 6296
k-point ** : 0.3600 0.5000 0.0000 plane waves: 6296
k-point ** : 0.3650 0.5000 0.0000 plane waves: 6297
k-point ** : 0.3700 0.5000 0.0000 plane waves: 6292
k-point ** : 0.3750 0.5000 0.0000 plane waves: 6292
k-point ** : 0.3800 0.5000 0.0000 plane waves: 6294
k-point ** : 0.3850 0.5000 0.0000 plane waves: 6297
k-point ** : 0.3900 0.5000 0.0000 plane waves: 6291
k-point ** : 0.3950 0.5000 0.0000 plane waves: 6294
k-point ** : 0.4000 0.5000 0.0000 plane waves: 6294
k-point ** : 0.4050 0.5000 0.0000 plane waves: 6292
k-point ** : 0.4100 0.5000 0.0000 plane waves: 6292
k-point ** : 0.4150 0.5000 0.0000 plane waves: 6288
k-point ** : 0.4200 0.5000 0.0000 plane waves: 6286
k-point ** : 0.4250 0.5000 0.0000 plane waves: 6288
k-point ** : 0.4300 0.5000 0.0000 plane waves: 6286
k-point ** : 0.4350 0.5000 0.0000 plane waves: 6285
k-point ** : 0.4400 0.5000 0.0000 plane waves: 6282
k-point ** : 0.4450 0.5000 0.0000 plane waves: 6279
k-point ** : 0.4500 0.5000 0.0000 plane waves: 6276
k-point ** : 0.4550 0.5000 0.0000 plane waves: 6278
k-point ** : 0.4600 0.5000 0.0000 plane waves: 6278
k-point ** : 0.4650 0.5000 0.0000 plane waves: 6278
k-point ** : 0.4700 0.5000 0.0000 plane waves: 6278
k-point ** : 0.4750 0.5000 0.0000 plane waves: 6278
k-point ** : 0.4800 0.5000 0.0000 plane waves: 6276
k-point ** : 0.4850 0.5000 0.0000 plane waves: 6278
k-point ** : 0.4900 0.5000 0.0000 plane waves: 6273
k-point ** : 0.4950 0.5000 0.0000 plane waves: 6270
k-point ** : 0.5000 0.5000 0.0000 plane waves: 6272
k-point ** : 0.5000 0.5000 0.0050 plane waves: 6274
k-point ** : 0.5000 0.5000 0.0100 plane waves: 6276
k-point ** : 0.5000 0.5000 0.0150 plane waves: 6278
k-point ** : 0.5000 0.5000 0.0200 plane waves: 6280
k-point ** : 0.5000 0.5000 0.0250 plane waves: 6281
k-point ** : 0.5000 0.5000 0.0300 plane waves: 6282
k-point ** : 0.5000 0.5000 0.0350 plane waves: 6280
k-point ** : 0.5000 0.5000 0.0400 plane waves: 6280
k-point ** : 0.5000 0.5000 0.0450 plane waves: 6278
k-point ** : 0.5000 0.5000 0.0500 plane waves: 6280
k-point ** : 0.5000 0.5000 0.0550 plane waves: 6276
k-point ** : 0.5000 0.5000 0.0600 plane waves: 6280
k-point ** : 0.5000 0.5000 0.0650 plane waves: 6280
k-point ** : 0.5000 0.5000 0.0700 plane waves: 6288
k-point ** : 0.5000 0.5000 0.0750 plane waves: 6290
k-point ** : 0.5000 0.5000 0.0800 plane waves: 6290
k-point ** : 0.5000 0.5000 0.0850 plane waves: 6292
k-point ** : 0.5000 0.5000 0.0900 plane waves: 6292
k-point ** : 0.5000 0.5000 0.0950 plane waves: 6290
k-point ** : 0.5000 0.5000 0.1000 plane waves: 6292
k-point ** : 0.5000 0.5000 0.1050 plane waves: 6296
k-point ** : 0.5000 0.5000 0.1100 plane waves: 6298
k-point ** : 0.5000 0.5000 0.1150 plane waves: 6300
k-point ** : 0.5000 0.5000 0.1200 plane waves: 6298
k-point ** : 0.5000 0.5000 0.1250 plane waves: 6298
k-point ** : 0.5000 0.5000 0.1300 plane waves: 6294
k-point ** : 0.5000 0.5000 0.1350 plane waves: 6296
k-point ** : 0.5000 0.5000 0.1400 plane waves: 6298
k-point ** : 0.5000 0.5000 0.1450 plane waves: 6300
k-point ** : 0.5000 0.5000 0.1500 plane waves: 6302
k-point ** : 0.5000 0.5000 0.1550 plane waves: 6302
k-point ** : 0.5000 0.5000 0.1600 plane waves: 6300
k-point ** : 0.5000 0.5000 0.1650 plane waves: 6300
k-point ** : 0.5000 0.5000 0.1700 plane waves: 6300
k-point ** : 0.5000 0.5000 0.1750 plane waves: 6300
k-point ** : 0.5000 0.5000 0.1800 plane waves: 6302
k-point ** : 0.5000 0.5000 0.1850 plane waves: 6306
k-point ** : 0.5000 0.5000 0.1900 plane waves: 6304
k-point ** : 0.5000 0.5000 0.1950 plane waves: 6307
k-point ** : 0.5000 0.5000 0.2000 plane waves: 6304
k-point ** : 0.5000 0.5000 0.2050 plane waves: 6306
k-point ** : 0.5000 0.5000 0.2100 plane waves: 6305
k-point ** : 0.5000 0.5000 0.2150 plane waves: 6306
k-point ** : 0.5000 0.5000 0.2200 plane waves: 6306
k-point ** : 0.5000 0.5000 0.2250 plane waves: 6306
k-point ** : 0.5000 0.5000 0.2300 plane waves: 6302
k-point ** : 0.5000 0.5000 0.2350 plane waves: 6304
k-point ** : 0.5000 0.5000 0.2400 plane waves: 6301
k-point ** : 0.5000 0.5000 0.2450 plane waves: 6300
k-point ** : 0.5000 0.5000 0.2500 plane waves: 6302
k-point ** : 0.5000 0.5000 0.2550 plane waves: 6300
k-point ** : 0.5000 0.5000 0.2600 plane waves: 6304
k-point ** : 0.5000 0.5000 0.2650 plane waves: 6304
k-point ** : 0.5000 0.5000 0.2700 plane waves: 6301
k-point ** : 0.5000 0.5000 0.2750 plane waves: 6300
k-point ** : 0.5000 0.5000 0.2800 plane waves: 6300
k-point ** : 0.5000 0.5000 0.2850 plane waves: 6300
k-point ** : 0.5000 0.5000 0.2900 plane waves: 6296
k-point ** : 0.5000 0.5000 0.2950 plane waves: 6294
k-point ** : 0.5000 0.5000 0.3000 plane waves: 6289
k-point ** : 0.5000 0.5000 0.3050 plane waves: 6290
k-point ** : 0.5000 0.5000 0.3100 plane waves: 6288
k-point ** : 0.5000 0.5000 0.3150 plane waves: 6289
k-point ** : 0.5000 0.5000 0.3200 plane waves: 6286
k-point ** : 0.5000 0.5000 0.3250 plane waves: 6284
k-point ** : 0.5000 0.5000 0.3300 plane waves: 6280
k-point ** : 0.5000 0.5000 0.3350 plane waves: 6278
k-point ** : 0.5000 0.5000 0.3400 plane waves: 6282
k-point ** : 0.5000 0.5000 0.3450 plane waves: 6288
k-point ** : 0.5000 0.5000 0.3500 plane waves: 6290
k-point ** : 0.5000 0.5000 0.3550 plane waves: 6286
k-point ** : 0.5000 0.5000 0.3600 plane waves: 6289
k-point ** : 0.5000 0.5000 0.3650 plane waves: 6290
k-point ** : 0.5000 0.5000 0.3700 plane waves: 6288
k-point ** : 0.5000 0.5000 0.3750 plane waves: 6280
k-point ** : 0.5000 0.5000 0.3800 plane waves: 6275
k-point ** : 0.5000 0.5000 0.3850 plane waves: 6274
k-point ** : 0.5000 0.5000 0.3900 plane waves: 6276
k-point ** : 0.5000 0.5000 0.3950 plane waves: 6272
k-point ** : 0.5000 0.5000 0.4000 plane waves: 6276
k-point ** : 0.5000 0.5000 0.4050 plane waves: 6274
k-point ** : 0.5000 0.5000 0.4100 plane waves: 6272
k-point ** : 0.5000 0.5000 0.4150 plane waves: 6271
k-point ** : 0.5000 0.5000 0.4200 plane waves: 6272
k-point ** : 0.5000 0.5000 0.4250 plane waves: 6272
k-point ** : 0.5000 0.5000 0.4300 plane waves: 6274
k-point ** : 0.5000 0.5000 0.4350 plane waves: 6268
k-point ** : 0.5000 0.5000 0.4400 plane waves: 6264
k-point ** : 0.5000 0.5000 0.4450 plane waves: 6264
k-point ** : 0.5000 0.5000 0.4500 plane waves: 6262
k-point ** : 0.5000 0.5000 0.4550 plane waves: 6266
k-point ** : 0.5000 0.5000 0.4600 plane waves: 6263
k-point ** : 0.5000 0.5000 0.4650 plane waves: 6260
k-point ** : 0.5000 0.5000 0.4700 plane waves: 6260
k-point ** : 0.5000 0.5000 0.4750 plane waves: 6262
k-point ** : 0.5000 0.5000 0.4800 plane waves: 6264
k-point ** : 0.5000 0.5000 0.4850 plane waves: 6268
k-point ** : 0.5000 0.5000 0.4900 plane waves: 6268
k-point ** : 0.5000 0.5000 0.4950 plane waves: 6272
k-point ** : 0.5000 0.5000 0.5000 plane waves: 6272
maximum and minimum number of plane-waves per node : 1077 1020
maximum number of plane-waves: 6366
maximum index in each direction:
IXMAX= 11 IYMAX= 11 IZMAX= 11
IXMIN= -11 IYMIN= -11 IZMIN= -11
NGX is ok and might be reduce to 46
NGY is ok and might be reduce to 46
NGZ is ok and might be reduce to 46
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP on root node 665999. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 486730. kBytes
fftplans : 1811. kBytes
grid : 3741. kBytes
one-center: 31. kBytes
wavefun : 143686. kBytes
INWAV: cpu time 0.0000: real time 0.0000
initial charge density was supplied:
number of electron 49.9999995 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1007 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.282
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
FEWALD executed in parallel
FEWALD: cpu time 0.0040: real time 0.0039
----------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.0040: real time 0.0064
SETDIJ: cpu time 0.0040: real time 0.0022
EDDAV: cpu time 4.3083: real time 4.3158
DOS: cpu time 0.0120: real time 0.0108
--------------------------------------------
LOOP: cpu time 4.3363: real time 4.3605
eigenvalue-minimisations : 65328
total energy-change (2. order) : 0.3294115E+03 (-0.1864078E+04)
number of electron 49.9999995 magnetization
augmentation part 49.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 42.82368006
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1049.80577597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78893835
PAW double counting = 1935.71949023 -1849.22048684
entropy T*S EENTRO = -0.00015201
eigenvalues EBANDS = 35.46146005
atomic energy EATOM = 3103.96639798
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.41153583 eV
energy without entropy = 329.41168783 energy(sigma->0) = 329.41161183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
EDDAV: cpu time 4.6563: real time 4.6571
DOS: cpu time 0.0080: real time 0.0079
--------------------------------------------
LOOP: cpu time 4.6643: real time 4.6727
eigenvalue-minimisations : 72696
total energy-change (2. order) :-0.3431142E+03 (-0.3163698E+03)
number of electron 49.9999995 magnetization
augmentation part 49.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 42.82368006
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1049.80577597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78893835
PAW double counting = 1935.71949023 -1849.22048684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -307.65292466
atomic energy EATOM = 3103.96639798
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13.70269688 eV
energy without entropy = -13.70269688 energy(sigma->0) = -13.70269688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
EDDAV: cpu time 5.2163: real time 5.2180
DOS: cpu time 0.0080: real time 0.0082
--------------------------------------------
LOOP: cpu time 5.2243: real time 5.2344
eigenvalue-minimisations : 84220
total energy-change (2. order) :-0.3940511E+02 (-0.3882797E+02)
number of electron 49.9999995 magnetization
augmentation part 49.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 42.82368006
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1049.80577597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78893835
PAW double counting = 1935.71949023 -1849.22048684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -347.05803491
atomic energy EATOM = 3103.96639798
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.10780712 eV
energy without entropy = -53.10780712 energy(sigma->0) = -53.10780712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
EDDAV: cpu time 5.3363: real time 5.3389
DOS: cpu time 0.0080: real time 0.0078
--------------------------------------------
LOOP: cpu time 5.3443: real time 5.3550
eigenvalue-minimisations : 87024
total energy-change (2. order) :-0.1680627E+01 (-0.1677798E+01)
number of electron 49.9999995 magnetization
augmentation part 49.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 42.82368006
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1049.80577597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78893835
PAW double counting = 1935.71949023 -1849.22048684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -348.73866167
atomic energy EATOM = 3103.96639798
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.78843388 eV
energy without entropy = -54.78843388 energy(sigma->0) = -54.78843388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
EDDAV: cpu time 5.4483: real time 5.4518
DOS: cpu time 0.0080: real time 0.0098
--------------------------------------------
LOOP: cpu time 5.4603: real time 5.4696
eigenvalue-minimisations : 89608
total energy-change (2. order) :-0.4377682E-01 (-0.4377056E-01)
number of electron 49.9999995 magnetization
augmentation part 49.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 42.82368006
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1049.80577597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78893835
PAW double counting = 1935.71949023 -1849.22048684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -348.78243849
atomic energy EATOM = 3103.96639798
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.83221071 eV
energy without entropy = -54.83221071 energy(sigma->0) = -54.83221071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
EDDAV: cpu time 5.4763: real time 5.4797
DOS: cpu time 0.0080: real time 0.0084
--------------------------------------------
LOOP: cpu time 5.4843: real time 5.5373
eigenvalue-minimisations : 89900
total energy-change (2. order) :-0.1563295E-02 (-0.1563268E-02)
number of electron 49.9999995 magnetization
augmentation part 49.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 42.82368006
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1049.80577597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78893835
PAW double counting = 1935.71949023 -1849.22048684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -348.78400179
atomic energy EATOM = 3103.96639798
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.83377400 eV
energy without entropy = -54.83377400 energy(sigma->0) = -54.83377400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
EDDAV: cpu time 5.6444: real time 5.6476
DOS: cpu time 0.0080: real time 0.0081
--------------------------------------------
LOOP: cpu time 5.6564: real time 5.6694
eigenvalue-minimisations : 92648
total energy-change (2. order) :-0.4096931E-04 (-0.4096917E-04)
number of electron 49.9999995 magnetization
augmentation part 49.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 42.82368006
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1049.80577597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78893835
PAW double counting = 1935.71949023 -1849.22048684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -348.78404276
atomic energy EATOM = 3103.96639798
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.83381497 eV
energy without entropy = -54.83381497 energy(sigma->0) = -54.83381497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
EDDAV: cpu time 4.8723: real time 4.8762
DOS: cpu time 0.0080: real time 0.0090
--------------------------------------------
LOOP: cpu time 4.9363: real time 4.9627
eigenvalue-minimisations : 76640
total energy-change (2. order) :-0.4355661E-06 (-0.4355547E-06)
number of electron 49.9999995 magnetization
augmentation part 49.9999995 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 42.82368006
Ewald energy TEWEN = -1941.32201603
-Hartree energ DENC = -1049.80577597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.78893835
PAW double counting = 1935.71949023 -1849.22048684
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -348.78404319
atomic energy EATOM = 3103.96639798
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.83381540 eV
energy without entropy = -54.83381540 energy(sigma->0) = -54.83381540
--------------------------------------------------------------------------------------------------------
the core state eigenenergies are
1- 1s -260.9737
2- 1s -373.5299
3-
4-
5-
6-
7-
8-
9- 1s -87449.3110 2s -15650.4016 2p -13443.9474 3s -3754.4375 3p -3120.7523
3d -2472.9780 4s -844.4756 4p -636.3991 4d -395.0818 5s -137.3997
4f -127.4714 5p -79.3278
10- 1s -32774.8526 2s -5064.1978 2p -4551.7755 3s -1016.2726 3p -849.5643
3d -598.2878 4s -172.1889 4p -119.6946 4d -42.5098
11- 1s -32774.7877 2s -5064.1331 2p -4551.7107 3s -1016.2080 3p -849.4997
3d -598.2232 4s -172.1247 4p -119.6304 4d -42.4457
12- 1s -32774.5294 2s -5063.8712 2p -4551.4494 3s -1015.9408 3p -849.2325
3d -597.9566 4s -171.8486 4p -119.3532 4d -42.1663
E-fermi : 1.4663 XC(G=0): -8.0146 alpha+bet : -7.2670
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.1667 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.3333 0.0000 0.0000
band No. band energies occupation
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k-point 4 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 5 : 0.0000 0.1667 0.0000
band No. band energies occupation
1 -18.1543 2.00000
2 -15.1984 2.00000
3 -15.1761 2.00000
4 -15.1287 2.00000
5 -15.1112 2.00000
6 -15.1072 2.00000
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13 -5.8873 2.00000
14 -5.6403 2.00000
15 -3.5523 2.00000
16 -3.5198 2.00000
17 -2.2192 2.00000
18 -2.0934 2.00000
19 -1.7588 2.00000
20 -0.2013 2.00000
21 -0.0808 2.00000
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25 0.4146 2.00000
26 4.9539 0.00000
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29 6.1696 0.00000
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31 6.5021 0.00000
32 6.9306 0.00000
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35 8.0778 0.00000
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k-point 6 : 0.1667 0.1667 0.0000
band No. band energies occupation
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3 -15.1730 2.00000
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k-point 7 : 0.3333 0.1667 0.0000
band No. band energies occupation
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2 -15.1983 2.00000
3 -15.1668 2.00000
4 -15.1287 2.00000
5 -15.1117 2.00000
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29 6.1016 0.00000
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k-point 8 : 0.5000 0.1667 0.0000
band No. band energies occupation
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k-point 9 : -0.3333 0.1667 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.443 0.008 -0.000 0.001 0.006 0.000 -0.001 -0.006
0.008 -0.001 0.000 -0.000 -0.000 0.000 -0.000 -0.000
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0.006 -0.000 0.000 -0.002 -3.999 -0.000 0.000 -0.004
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-0.001 -0.000 0.000 -0.005 0.000 0.000 -1.087 -0.000
-0.006 -0.000 -0.000 0.000 -0.004 0.000 -0.000 -1.088
total augmentation occupancy for first ion, spin component: 1
2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.667 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.667 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.667 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
total charge
# of ion s p d tot
----------------------------------------
1 0.832 1.782 0.000 2.614
2 1.212 2.768 0.000 3.979
3 0.619 0.046 0.000 0.665
4 0.618 0.046 0.000 0.665
5 0.618 0.046 0.000 0.665
6 0.587 0.079 0.000 0.666
7 0.587 0.079 0.000 0.666
8 0.583 0.079 0.000 0.662
9 1.477 0.536 9.836 11.849
10 1.512 2.792 0.009 4.313
11 1.512 2.792 0.009 4.314
12 1.513 2.781 0.008 4.302
------------------------------------------------
tot 11.670 13.828 9.862 35.360
CHARGE: cpu time 0.0320: real time 0.0317
FORLOC: cpu time 0.0040: real time 0.0044
FORNL : cpu time 1.1441: real time 1.1434
STRESS: cpu time 6.2964: real time 6.2978
FORCOR: cpu time 0.0040: real time 0.0068
FORHAR: cpu time 0.0080: real time 0.0081
OFIELD: cpu time 0.0000: real time 0.0002
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 42.82368 42.82368 42.82368
Ewald -631.85511 -642.25523 -667.21442 -0.07437 -0.09326 21.50540
Hartree 353.50523 355.88578 340.41861 -0.04947 -0.05746 12.74349
E(xc) -197.10639 -197.11379 -197.10897 0.00002 -0.00002 -0.00606
Local -625.84590 -614.48448 -575.38117 0.12582 0.14503 -33.84316
n-local 462.12447 459.13251 459.04294 -0.00167 0.00002 0.35300
augment 11.57398 11.62223 11.51618 -0.00011 0.00006 0.01723
Kinetic 583.16992 583.16350 584.93879 0.00098 0.00428 -0.84395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.61014 -1.22579 -0.96436 0.00120 -0.00135 -0.07405
in kB -10.38126 -7.90322 -6.21762 0.00773 -0.00873 -0.47742
external pressure = -8.17 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 500.00
volume of cell : 248.50
direct lattice vectors reciprocal lattice vectors
6.290120125 0.000000000 0.000000000 0.158979476 -0.000001969 0.001001495
0.000077694 6.273890018 0.000000000 0.000000000 0.159390744 0.000003893
-0.039667571 -0.000153793 6.296915042 0.000000000 0.000000000 0.158807923
length of vectors
6.290120125 6.273890018 6.297039986 0.158982630 0.159390744 0.158807923
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.889E+02 -.818E-01 0.171E+02 -.969E+02 0.863E-01 -.179E+02 0.826E+01 -.370E-02 0.927E+00 -.200E-02 0.165E-04 -.245E-03
-.424E+02 -.774E-02 0.333E+01 0.412E+02 0.321E-02 -.333E+01 0.827E+00 0.178E-02 -.288E-01 0.124E-03 0.968E-04 -.115E-03
0.171E+02 0.538E-01 0.495E+02 -.184E+02 -.616E-01 -.550E+02 0.133E+01 0.769E-02 0.541E+01 -.205E-03 0.365E-05 -.176E-04
0.252E+02 -.389E+02 -.176E+02 -.275E+02 0.435E+02 0.200E+02 0.220E+01 -.453E+01 -.238E+01 -.203E-03 -.127E-04 -.360E-04
0.253E+02 0.388E+02 -.177E+02 -.275E+02 -.434E+02 0.202E+02 0.221E+01 0.451E+01 -.239E+01 -.205E-03 0.184E-04 -.380E-04
-.270E+02 -.490E+02 0.270E+02 0.300E+02 0.546E+02 -.298E+02 -.291E+01 -.544E+01 0.271E+01 0.272E-03 0.439E-03 -.238E-03
-.269E+02 0.491E+02 0.269E+02 0.299E+02 -.546E+02 -.296E+02 -.290E+01 0.545E+01 0.269E+01 0.275E-03 -.432E-03 -.243E-03
-.144E+02 -.751E-01 -.583E+02 0.162E+02 0.820E-01 0.648E+02 -.177E+01 -.670E-02 -.636E+01 0.168E-03 0.111E-04 0.511E-03
-.315E+02 0.635E-01 -.104E+02 0.304E+02 -.626E-01 0.101E+02 0.104E+01 -.740E-03 0.275E+00 -.421E-03 -.202E-03 0.503E-03
-.110E+02 0.718E-01 0.415E+01 0.110E+02 -.738E-01 -.408E+01 0.405E-01 0.212E-02 -.637E-01 0.405E-03 -.408E-04 -.212E-03
-.129E+02 -.220E-01 -.174E+02 0.128E+02 0.215E-01 0.179E+02 0.315E-01 0.395E-03 -.488E+00 0.417E-03 0.463E-04 0.192E-03
0.163E+01 0.306E-01 -.696E+01 -.112E+01 -.291E-01 0.679E+01 -.532E+00 -.137E-02 0.138E+00 0.101E-05 -.528E-04 0.164E-03
-----------------------------------------------------------------------------------------------
-.782E+01 0.196E-02 -.451E+00 -.151E-13 -.230E-14 -.133E-13 0.782E+01 -.188E-02 0.450E+00 -.137E-02 -.109E-03 0.224E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.63915 6.27350 6.27384 0.314980 0.000799 0.034470
0.85821 6.27280 0.15665 -0.332078 -0.002656 -0.026625
5.40518 6.27196 5.19958 -0.019011 -0.000071 -0.051149
5.26698 0.90190 0.45292 -0.029302 0.044488 0.020038
5.26573 5.37368 0.45579 -0.029507 -0.045021 0.020459
1.26776 0.84227 6.03329 0.057669 0.104555 -0.040933
1.26657 5.42716 6.03557 0.056756 -0.102453 -0.039655
1.13753 -0.00001 1.16715 0.030595 0.000234 0.117273
2.97634 3.13707 2.99511 0.002173 0.000001 0.001398
2.64610 3.13606 6.12444 -0.018263 0.000075 0.000595
2.72152 0.00020 3.18965 -0.016486 -0.000012 -0.006419
6.03902 3.13830 2.81942 -0.017527 0.000059 -0.029453
-----------------------------------------------------------------------------------
total drift: -0.000276 -0.000025 -0.000463
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -54.83381540 eV
energy without entropy= -54.83381540 energy(sigma->0) = -54.83381540
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.0640: real time 0.0612
--------------------------------------------------------------------------------------------------------
writing wavefunctions
LOOP+: cpu time 63.5560: real time 69.1840
4ORBIT: cpu time 0.0000: real time 0.0000
total charge
# of ion s p d tot
----------------------------------------
1 0.832 1.782 0.000 2.614
2 1.212 2.768 0.000 3.979
3 0.619 0.046 0.000 0.665
4 0.618 0.046 0.000 0.665
5 0.618 0.046 0.000 0.665
6 0.587 0.079 0.000 0.666
7 0.587 0.079 0.000 0.666
8 0.583 0.079 0.000 0.662
9 1.477 0.536 9.836 11.849
10 1.512 2.792 0.009 4.313
11 1.512 2.792 0.009 4.314
12 1.513 2.781 0.008 4.302
------------------------------------------------
tot 11.670 13.828 9.862 35.360
total amount of memory used by VASP on root node 665999. kBytes
========================================================================
base : 30000. kBytes
nonl-proj : 486730. kBytes
fftplans : 1811. kBytes
grid : 3741. kBytes
one-center: 31. kBytes
wavefun : 143686. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 95.926
User time (sec): 75.769
System time (sec): 20.157
Elapsed time (sec): 105.598
Maximum memory used (kb): 490316.
Average memory used (kb): 0.
Minor page faults: 123344
Major page faults: 0
Voluntary context switches: 1455