Stage_1/ATOMS OUTCAR.out output for 779: TiO2_Ana
Status:
finished
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.03.04 21:11:08
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORES_PER_BAND= 8 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
POTCAR: PAW_PBE Ti_sv 26Sep2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Ti_sv 26Sep2005
VRHFIN =Ti: 3p4s3d
LEXCH = PE
EATOM = 1588.0892 eV, 116.7213 Ry
TITEL = PAW_PBE Ti_sv 26Sep2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 47.880; ZVAL = 12.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
ENMAX = 274.610; ENMIN = 205.957 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 482.848
RMAX = 2.348 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.381 radius for radial grids
RDEPT = 1.930 core radius for aug-charge
Atomic configuration
8 entries
n l j E occ.
1 0 0.50 -4865.3608 2.0000
2 0 0.50 -533.1368 2.0000
2 1 1.50 -440.5031 6.0000
3 0 0.50 -59.3186 2.0000
4 0 0.50 -3.7291 1.0000
3 1 1.50 -35.7012 6.0000
3 2 2.50 -1.9157 3.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
0 -59.3185931 23 1.800
0 -3.7290822 23 2.300
1 -35.7012045 23 2.300
1 -1.3605826 23 2.300
2 -1.9156920 23 2.300
2 -0.0236318 23 2.300
3 -1.3605826 23 2.300
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
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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 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 = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
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
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So 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 Ti_sv 26Sep2005 :
energy of atom 1 EATOM=-1588.0892
kinetic energy error for atom= 0.0036 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.0194 (will be added to EATOM!!)
POSCAR: TiO2_Ana
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 0.250 0.250 0.500- 17 1.95 19 1.95 25 1.95 35 1.95 18 2.00 24 2.00
2 0.250 0.000 0.750- 18 1.95 20 1.95 28 1.95 34 1.95 19 2.00 21 2.00
3 0.000 0.000 0.000- 21 1.95 23 1.95 29 1.95 39 1.95 22 2.00 20 2.00
4 0.000 0.250 0.250- 22 1.95 24 1.95 32 1.95 38 1.95 23 2.00 17 2.00
5 0.750 0.250 0.500- 17 1.95 25 1.95 27 1.95 43 1.95 32 2.00 26 2.00
6 0.750 0.000 0.750- 20 1.95 26 1.95 28 1.95 42 1.95 29 2.00 27 2.00
7 0.500 0.000 0.000- 21 1.95 29 1.95 31 1.95 47 1.95 28 2.00 30 2.00
8 0.500 0.250 0.250- 24 1.95 30 1.95 32 1.95 46 1.95 25 2.00 31 2.00
9 0.250 0.750 0.500- 19 1.95 33 1.95 35 1.95 41 1.95 40 2.00 34 2.00
10 0.250 0.500 0.750- 18 1.95 34 1.95 36 1.95 44 1.95 37 2.00 35 2.00
11 0.000 0.500 0.000- 23 1.95 37 1.95 39 1.95 45 1.95 36 2.00 38 2.00
12 0.000 0.750 0.250- 22 1.95 38 1.95 40 1.95 48 1.95 33 2.00 39 2.00
13 0.750 0.750 0.500- 27 1.95 33 1.95 41 1.95 43 1.95 42 2.00 48 2.00
14 0.750 0.500 0.750- 26 1.95 36 1.95 42 1.95 44 1.95 43 2.00 45 2.00
15 0.500 0.500 0.000- 31 1.95 37 1.95 45 1.95 47 1.95 46 2.00 44 2.00
16 0.500 0.750 0.250- 30 1.95 40 1.95 46 1.95 48 1.95 47 2.00 41 2.00
17 0.000 0.250 0.457- 1 1.95 5 1.95 4 2.00
18 0.250 0.250 0.707- 2 1.95 10 1.95 1 2.00
19 0.250 0.000 0.543- 1 1.95 9 1.95 2 2.00
20 0.000 0.000 0.793- 2 1.95 6 1.95 3 2.00
21 0.250 0.000 0.957- 3 1.95 7 1.95 2 2.00
22 0.000 0.000 0.207- 4 1.95 12 1.95 3 2.00
23 0.000 0.250 0.043- 3 1.95 11 1.95 4 2.00
24 0.250 0.250 0.293- 4 1.95 8 1.95 1 2.00
25 0.500 0.250 0.457- 1 1.95 5 1.95 8 2.00
26 0.750 0.250 0.707- 6 1.95 14 1.95 5 2.00
27 0.750 0.000 0.543- 5 1.95 13 1.95 6 2.00
28 0.500 0.000 0.793- 2 1.95 6 1.95 7 2.00
29 0.750 0.000 0.957- 3 1.95 7 1.95 6 2.00
30 0.500 0.000 0.207- 8 1.95 16 1.95 7 2.00
31 0.500 0.250 0.043- 7 1.95 15 1.95 8 2.00
32 0.750 0.250 0.293- 4 1.95 8 1.95 5 2.00
33 0.000 0.750 0.457- 9 1.95 13 1.95 12 2.00
34 0.250 0.750 0.707- 2 1.95 10 1.95 9 2.00
35 0.250 0.500 0.543- 1 1.95 9 1.95 10 2.00
36 0.000 0.500 0.793- 10 1.95 14 1.95 11 2.00
37 0.250 0.500 0.957- 11 1.95 15 1.95 10 2.00
38 0.000 0.500 0.207- 4 1.95 12 1.95 11 2.00
39 0.000 0.750 0.043- 3 1.95 11 1.95 12 2.00
40 0.250 0.750 0.293- 12 1.95 16 1.95 9 2.00
41 0.500 0.750 0.457- 9 1.95 13 1.95 16 2.00
42 0.750 0.750 0.707- 6 1.95 14 1.95 13 2.00
43 0.750 0.500 0.543- 5 1.95 13 1.95 14 2.00
44 0.500 0.500 0.793- 10 1.95 14 1.95 15 2.00
45 0.750 0.500 0.957- 11 1.95 15 1.95 14 2.00
46 0.500 0.500 0.207- 8 1.95 16 1.95 15 2.00
47 0.500 0.750 0.043- 7 1.95 15 1.95 16 2.00
48 0.750 0.750 0.293- 12 1.95 16 1.95 13 2.00
LATTYP: Found a simple tetragonal cell.
ALAT = 7.6156735500
C/A-ratio = 1.2700861042
Lattice vectors:
A1 = ( 7.6156735500, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 7.6156735500, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.6725611500)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8078367750
C/A-ratio = 2.5401722084
Lattice vectors:
A1 = ( -1.9039183875, 1.9039183875, -4.8362805750)
A2 = ( 1.9039183875, -1.9039183875, -4.8362805750)
A3 = ( -1.9039183875, -1.9039183875, 4.8362805750)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8078367750
C/A-ratio = 2.5401722084
Lattice vectors:
A1 = ( -1.9039183875, 1.9039183875, -4.8362805750)
A2 = ( 1.9039183875, -1.9039183875, -4.8362805750)
A3 = ( -1.9039183875, -1.9039183875, 4.8362805750)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 3.8078367750
C/A-ratio = 2.5401722084
Lattice vectors:
A1 = ( -1.9039183875, 1.9039183875, -4.8362805750)
A2 = ( 1.9039183875, -1.9039183875, -4.8362805750)
A3 = ( -1.9039183875, -1.9039183875, 4.8362805750)
8 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 16 space group operations
(whereof 8 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The magnetic configuration has the point symmetry D_2d.
The point group associated with its full space group is D_4h.
Subroutine INISYM returns: Found 16 space group operations
(whereof 8 operations are pure point group operations),
and found 8 'primitive' translations
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
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
2 -1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000
3 1.000000 180.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
4 -1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000
5 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000
6 1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000
7 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000
9 -1.000000 0.000000 1.000000 0.000000 0.000000 -0.250000 0.000000 -0.250000
10 1.000000 90.000000 0.000000 0.000000 -1.000000 -0.250000 0.000000 -0.250000
11 -1.000000 180.000000 0.000000 0.000000 1.000000 -0.250000 0.000000 -0.250000
12 1.000000 90.000000 0.000000 0.000000 1.000000 -0.250000 0.000000 -0.250000
13 1.000000 180.000000 0.000000 1.000000 0.000000 -0.250000 0.000000 -0.250000
14 -1.000000 180.000000 0.707107 0.707107 0.000000 -0.250000 0.000000 -0.250000
15 1.000000 180.000000 1.000000 0.000000 0.000000 -0.250000 0.000000 -0.250000
16 -1.000000 180.000000 0.707107 -0.707107 0.000000 -0.250000 0.000000 -0.250000
Subroutine IBZKPT returns following result:
===========================================
Found 18 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.083333 0.083333 0.083333 8.000000
0.250000 0.083333 0.083333 16.000000
0.416667 0.083333 0.083333 16.000000
0.250000 0.250000 0.083333 8.000000
0.416667 0.250000 0.083333 16.000000
0.416667 0.416667 0.083333 8.000000
0.083333 0.083333 0.250000 8.000000
0.250000 0.083333 0.250000 16.000000
0.416667 0.083333 0.250000 16.000000
0.250000 0.250000 0.250000 8.000000
0.416667 0.250000 0.250000 16.000000
0.416667 0.416667 0.250000 8.000000
0.083333 0.083333 0.416667 8.000000
0.250000 0.083333 0.416667 16.000000
0.416667 0.083333 0.416667 16.000000
0.250000 0.250000 0.416667 8.000000
0.416667 0.250000 0.416667 16.000000
0.416667 0.416667 0.416667 8.000000
Following cartesian coordinates:
Coordinates Weight
0.010942 0.010942 0.008615 8.000000
0.032827 0.010942 0.008615 16.000000
0.054712 0.010942 0.008615 16.000000
0.032827 0.032827 0.008615 8.000000
0.054712 0.032827 0.008615 16.000000
0.054712 0.054712 0.008615 8.000000
0.010942 0.010942 0.025846 8.000000
0.032827 0.010942 0.025846 16.000000
0.054712 0.010942 0.025846 16.000000
0.032827 0.032827 0.025846 8.000000
0.054712 0.032827 0.025846 16.000000
0.054712 0.054712 0.025846 8.000000
0.010942 0.010942 0.043077 8.000000
0.032827 0.010942 0.043077 16.000000
0.054712 0.010942 0.043077 16.000000
0.032827 0.032827 0.043077 8.000000
0.054712 0.032827 0.043077 16.000000
0.054712 0.054712 0.043077 8.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 18 k-points in BZ NKDIM = 18 number of bands NBANDS= 256
number of dos NEDOS = 301 number of ions NIONS = 48
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 288000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 159632
dimension x,y,z NGX = 60 NGY = 60 NGZ = 80
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 160
support grid NGXF= 240 NGYF= 240 NGZF= 320
ions per type = 16 32
NGX,Y,Z is equivalent to a cutoff of 13.10, 13.10, 13.75 a.u.
NGXF,Y,Z is equivalent to a cutoff of 26.20, 26.20, 27.50 a.u.
SYSTEM = TiO2_Ana
POSCAR = TiO2_Ana
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 = 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
METAGGA= F non-selfconsistent MetaGGA calc.
Electronic Relaxation 1
ENCUT = 550.0 eV 40.42 Ry 6.36 a.u. 14.56 14.56 18.50*2*pi/ulx,y,z
ENINI = 550.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 1; NELMIN= 1; NELMDL= -5 # 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= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-04 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 = 0 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= -0.133E-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 = 47.88 16.00
Ionic Valenz
ZVAL = 12.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73
virtual crystal weights
VCA = 1.00 1.00
NELECT = 384.0000 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 = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0 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 = 0.98E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.69 78.87
Fermi-wavevector in a.u.,A,eV,Ry = 1.442777 2.726453 28.321960 2.081605
Thomas-Fermi vector in A = 2.561259
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of 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 = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
no mixing
using additional bands 64
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)
Gauss-broadening in eV SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 560.99
direct lattice vectors reciprocal lattice vectors
7.615673550 0.000000000 0.000000000 0.131308149 0.000000000 0.000000000
0.000000000 7.615673550 0.000000000 0.000000000 0.131308149 0.000000000
0.000000000 0.000000000 9.672561150 0.000000000 0.000000000 0.103385234
length of vectors
7.615673550 7.615673550 9.672561150 0.131308149 0.131308149 0.103385234
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.01094235 0.01094235 0.00861544 0.037
0.03282704 0.01094235 0.00861544 0.074
0.05471173 0.01094235 0.00861544 0.074
0.03282704 0.03282704 0.00861544 0.037
0.05471173 0.03282704 0.00861544 0.074
0.05471173 0.05471173 0.00861544 0.037
0.01094235 0.01094235 0.02584631 0.037
0.03282704 0.01094235 0.02584631 0.074
0.05471173 0.01094235 0.02584631 0.074
0.03282704 0.03282704 0.02584631 0.037
0.05471173 0.03282704 0.02584631 0.074
0.05471173 0.05471173 0.02584631 0.037
0.01094235 0.01094235 0.04307718 0.037
0.03282704 0.01094235 0.04307718 0.074
0.05471173 0.01094235 0.04307718 0.074
0.03282704 0.03282704 0.04307718 0.037
0.05471173 0.03282704 0.04307718 0.074
0.05471173 0.05471173 0.04307718 0.037
k-points in reciprocal lattice and weights: Automatic mesh
0.08333333 0.08333333 0.08333333 0.037
0.25000000 0.08333333 0.08333333 0.074
0.41666667 0.08333333 0.08333333 0.074
0.25000000 0.25000000 0.08333333 0.037
0.41666667 0.25000000 0.08333333 0.074
0.41666667 0.41666667 0.08333333 0.037
0.08333333 0.08333333 0.25000000 0.037
0.25000000 0.08333333 0.25000000 0.074
0.41666667 0.08333333 0.25000000 0.074
0.25000000 0.25000000 0.25000000 0.037
0.41666667 0.25000000 0.25000000 0.074
0.41666667 0.41666667 0.25000000 0.037
0.08333333 0.08333333 0.41666667 0.037
0.25000000 0.08333333 0.41666667 0.074
0.41666667 0.08333333 0.41666667 0.074
0.25000000 0.25000000 0.41666667 0.037
0.41666667 0.25000000 0.41666667 0.074
0.41666667 0.41666667 0.41666667 0.037
position of ions in fractional coordinates (direct lattice)
0.25000000 0.25000000 0.50000000
0.25000000 0.00000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.25000000 0.25000000
0.75000000 0.25000000 0.50000000
0.75000000 0.00000000 0.75000000
0.50000000 0.00000000 0.00000000
0.50000000 0.25000000 0.25000000
0.25000000 0.75000000 0.50000000
0.25000000 0.50000000 0.75000000
0.00000000 0.50000000 0.00000000
0.00000000 0.75000000 0.25000000
0.75000000 0.75000000 0.50000000
0.75000000 0.50000000 0.75000000
0.50000000 0.50000000 0.00000000
0.50000000 0.75000000 0.25000000
0.00000000 0.25000000 0.45705292
0.25000000 0.25000000 0.70705292
0.25000000 0.00000000 0.54294708
0.00000000 0.00000000 0.79294708
0.25000000 0.00000000 0.95705292
0.00000000 0.00000000 0.20705292
0.00000000 0.25000000 0.04294708
0.25000000 0.25000000 0.29294708
0.50000000 0.25000000 0.45705292
0.75000000 0.25000000 0.70705292
0.75000000 0.00000000 0.54294708
0.50000000 0.00000000 0.79294708
0.75000000 0.00000000 0.95705292
0.50000000 0.00000000 0.20705292
0.50000000 0.25000000 0.04294708
0.75000000 0.25000000 0.29294708
0.00000000 0.75000000 0.45705292
0.25000000 0.75000000 0.70705292
0.25000000 0.50000000 0.54294708
0.00000000 0.50000000 0.79294708
0.25000000 0.50000000 0.95705292
0.00000000 0.50000000 0.20705292
0.00000000 0.75000000 0.04294708
0.25000000 0.75000000 0.29294708
0.50000000 0.75000000 0.45705292
0.75000000 0.75000000 0.70705292
0.75000000 0.50000000 0.54294708
0.50000000 0.50000000 0.79294708
0.75000000 0.50000000 0.95705292
0.50000000 0.50000000 0.20705292
0.50000000 0.75000000 0.04294708
0.75000000 0.75000000 0.29294708
position of ions in cartesian coordinates (Angst):
1.90391839 1.90391839 4.83628057
1.90391839 0.00000000 7.25442086
0.00000000 0.00000000 0.00000000
0.00000000 1.90391839 2.41814029
5.71175516 1.90391839 4.83628057
5.71175516 0.00000000 7.25442086
3.80783678 0.00000000 0.00000000
3.80783678 1.90391839 2.41814029
1.90391839 5.71175516 4.83628057
1.90391839 3.80783678 7.25442086
0.00000000 3.80783678 0.00000000
0.00000000 5.71175516 2.41814029
5.71175516 5.71175516 4.83628057
5.71175516 3.80783678 7.25442086
3.80783678 3.80783678 0.00000000
3.80783678 5.71175516 2.41814029
0.00000000 1.90391839 4.42087232
1.90391839 1.90391839 6.83901260
1.90391839 0.00000000 5.25168883
0.00000000 0.00000000 7.66982912
1.90391839 0.00000000 9.25715289
0.00000000 0.00000000 2.00273203
0.00000000 1.90391839 0.41540826
1.90391839 1.90391839 2.83354855
3.80783678 1.90391839 4.42087232
5.71175516 1.90391839 6.83901260
5.71175516 0.00000000 5.25168883
3.80783678 0.00000000 7.66982912
5.71175516 0.00000000 9.25715289
3.80783678 0.00000000 2.00273203
3.80783678 1.90391839 0.41540826
5.71175516 1.90391839 2.83354855
0.00000000 5.71175516 4.42087232
1.90391839 5.71175516 6.83901260
1.90391839 3.80783678 5.25168883
0.00000000 3.80783678 7.66982912
1.90391839 3.80783678 9.25715289
0.00000000 3.80783678 2.00273203
0.00000000 5.71175516 0.41540826
1.90391839 5.71175516 2.83354855
3.80783678 5.71175516 4.42087232
5.71175516 5.71175516 6.83901260
5.71175516 3.80783678 5.25168883
3.80783678 3.80783678 7.66982912
5.71175516 3.80783678 9.25715289
3.80783678 3.80783678 2.00273203
3.80783678 5.71175516 0.41540826
5.71175516 5.71175516 2.83354855
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0833 0.0833 0.0833 plane waves: 16498
k-point 2 : 0.2500 0.0833 0.0833 plane waves: 16435
k-point 3 : 0.4167 0.0833 0.0833 plane waves: 16431
k-point 4 : 0.2500 0.2500 0.0833 plane waves: 16441
k-point 5 : 0.4167 0.2500 0.0833 plane waves: 16422
k-point 6 : 0.4167 0.4167 0.0833 plane waves: 16415
k-point 7 : 0.0833 0.0833 0.2500 plane waves: 16463
k-point 8 : 0.2500 0.0833 0.2500 plane waves: 16431
k-point 9 : 0.4167 0.0833 0.2500 plane waves: 16422
k-point 10 : 0.2500 0.2500 0.2500 plane waves: 16425
k-point 11 : 0.4167 0.2500 0.2500 plane waves: 16427
k-point 12 : 0.4167 0.4167 0.2500 plane waves: 16414
k-point 13 : 0.0833 0.0833 0.4167 plane waves: 16438
k-point 14 : 0.2500 0.0833 0.4167 plane waves: 16440
k-point 15 : 0.4167 0.0833 0.4167 plane waves: 16410
k-point 16 : 0.2500 0.2500 0.4167 plane waves: 16453
k-point 17 : 0.4167 0.2500 0.4167 plane waves: 16424
k-point 18 : 0.4167 0.4167 0.4167 plane waves: 16420
maximum and minimum number of plane-waves per node : 2080 2032
maximum number of plane-waves: 16498
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 18
IXMIN= -14 IYMIN= -14 IZMIN= -18
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
NGX is ok and might be reduce to 60
NGY is ok and might be reduce to 60
NGZ is ok and might be reduce to 80
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 MPI-rank0 94703. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12284. kBytes
fftplans : 6673. kBytes
grid : 6190. kBytes
one-center: 186. kBytes
wavefun : 39370. kBytes
INWAV: cpu time 0.0001: real time 0.0004
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 384.0000000 magnetization 48.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 3549 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.215
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 3x 3x 3
FEWALD: cpu time 0.0056: real time 0.0066
--------------------------------------- Iteration 1( 1) ---------------------------------------
POTLOK: cpu time 0.1866: real time 0.1928
SETDIJ: cpu time 0.6574: real time 0.6575
EDDAV: cpu time 47.3617: real time 47.3693
--------------------------------------------
LOOP: cpu time 48.2127: real time 48.2267
eigenvalue-minimisations : 18440
total energy-change (2. order) : 0.6508505E+04 (-0.1878924E+05)
number of electron 384.0000000 magnetization 48.0000000
augmentation part 384.0000000 magnetization 48.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.65767853
Ewald energy TEWEN = -26310.35589052
-Hartree energ DENC = -11807.15486543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1882.96315972
PAW double counting = 31316.70737315 -31060.79968257
entropy T*S EENTRO = -0.01727124
eigenvalues EBANDS = 1827.63347471
atomic energy EATOM = 39244.87094880
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6508.50492516 eV
energy without entropy = 6508.52219639 energy(sigma->0) = 6508.51356078
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0397 0.7215
(the norm of the test charge is 1.0000)
1 -71.8089 2 -71.8089 3 -71.8089 4 -71.8089 5 -71.8089
6 -71.8089 7 -71.8089 8 -71.8089 9 -71.8089 10 -71.8089
11 -71.8089 12 -71.8089 13 -71.8089 14 -71.8089 15 -71.8089
16 -71.8089 17 -75.2748 18 -75.2748 19 -75.2748 20 -75.2748
21 -75.2748 22 -75.2748 23 -75.2748 24 -75.2748 25 -75.2748
26 -75.2748 27 -75.2748 28 -75.2748 29 -75.2748 30 -75.2748
31 -75.2748 32 -75.2748 33 -75.2748 34 -75.2748 35 -75.2748
36 -75.2748 37 -75.2748 38 -75.2748 39 -75.2748 40 -75.2748
41 -75.2748 42 -75.2748 43 -75.2748 44 -75.2748 45 -75.2748
46 -75.2748 47 -75.2748 48 -75.2748
E-fermi : 24.9398 XC(G=0): -10.9486 alpha+bet :-12.2834
spin component 1
k-point 1 : 0.0833 0.0833 0.0833
band No. band energies occupation
1 -41.4041 1.00000
2 -36.9032 1.00000
3 -35.6033 1.00000
4 -35.0821 1.00000
5 -34.4532 1.00000
6 -34.0822 1.00000
7 -33.7318 1.00000
8 -33.2891 1.00000
9 -33.0861 1.00000
10 -32.3571 1.00000
11 -31.9565 1.00000
12 -31.4135 1.00000
13 -30.9721 1.00000
14 -30.1641 1.00000
15 -29.8684 1.00000
16 -28.5772 1.00000
17 -14.0275 1.00000
18 -12.7964 1.00000
19 -12.4884 1.00000
20 -12.1994 1.00000
21 -12.0353 1.00000
22 -11.5471 1.00000
23 -11.2253 1.00000
24 -11.0667 1.00000
25 -10.9409 1.00000
26 -10.4992 1.00000
27 -10.3240 1.00000
28 -10.1805 1.00000
29 -9.9236 1.00000
30 -9.6897 1.00000
31 -9.5093 1.00000
32 -9.2859 1.00000
33 -9.0834 1.00000
34 -8.7699 1.00000
35 -8.6822 1.00000
36 -8.5175 1.00000
37 -8.2391 1.00000
38 -8.1605 1.00000
39 -7.9696 1.00000
40 -7.7291 1.00000
41 -7.7205 1.00000
42 -7.4497 1.00000
43 -7.2162 1.00000
44 -7.0813 1.00000
45 -6.8920 1.00000
46 -6.8351 1.00000
47 -6.6643 1.00000
48 -6.4843 1.00000
49 -6.2784 1.00000
50 -6.0565 1.00000
51 -5.8915 1.00000
52 -5.6270 1.00000
53 -5.3919 1.00000
54 -5.3399 1.00000
55 -4.9386 1.00000
56 -4.7199 1.00000
57 -4.4907 1.00000
58 -4.2587 1.00000
59 -3.8587 1.00000
60 -3.6880 1.00000
61 -3.2142 1.00000
62 -2.9189 1.00000
63 -2.6737 1.00000
64 -2.3026 1.00000
65 -1.9717 1.00000
66 -1.7316 1.00000
67 -1.2645 1.00000
68 -0.5928 1.00000
69 -0.2004 1.00000
70 -0.0451 1.00000
71 0.2946 1.00000
72 0.3664 1.00000
73 0.6639 1.00000
74 0.9740 1.00000
75 1.2988 1.00000
76 1.6610 1.00000
77 2.0261 1.00000
78 2.1978 1.00000
79 2.3235 1.00000
80 2.5410 1.00000
81 2.8613 1.00000
82 3.1144 1.00000
83 3.4491 1.00000
84 3.7069 1.00000
85 4.0743 1.00000
86 4.1807 1.00000
87 4.5288 1.00000
88 4.9075 1.00000
89 5.1422 1.00000
90 5.2323 1.00000
91 5.4408 1.00000
92 5.9351 1.00000
93 6.3220 1.00000
94 6.5276 1.00000
95 6.7395 1.00000
96 7.1485 1.00000
97 7.4015 1.00000
98 7.7706 1.00000
99 8.0244 1.00000
100 8.2517 1.00000
101 8.5062 1.00000
102 8.8286 1.00000
103 9.0310 1.00000
104 9.2735 1.00000
105 9.6301 1.00000
106 9.7836 1.00000
107 9.9723 1.00000
108 10.2493 1.00000
109 10.4240 1.00000
110 10.6604 1.00000
111 10.7604 1.00000
112 11.1073 1.00000
113 11.3172 1.00000
114 11.5147 1.00000
115 11.7754 1.00000
116 12.0171 1.00000
117 12.2389 1.00000
118 12.4678 1.00000
119 12.6204 1.00000
120 12.8093 1.00000
121 13.0060 1.00000
122 13.3426 1.00000
123 13.4711 1.00000
124 13.6300 1.00000
125 13.9952 1.00000
126 14.3952 1.00000
127 14.6205 1.00000
128 14.6537 1.00000
129 14.8359 1.00000
130 14.9447 1.00000
131 15.0341 1.00000
132 15.4780 1.00000
133 15.5833 1.00000
134 15.8762 1.00000
135 16.1727 1.00000
136 16.3456 1.00000
137 16.5162 1.00000
138 16.6249 1.00000
139 16.6708 1.00000
140 16.8945 1.00000
141 17.0874 1.00000
142 17.2010 1.00000
143 17.4179 1.00000
144 17.5621 1.00000
145 17.6778 1.00000
146 17.8891 1.00000
147 18.0092 1.00000
148 18.1298 1.00000
149 18.4807 1.00000
150 18.6062 1.00000
151 18.6874 1.00000
152 18.7535 1.00000
153 18.8934 1.00000
154 19.1246 1.00000
155 19.2154 1.00000
156 19.4416 1.00000
157 19.6017 1.00000
158 19.7152 1.00000
159 19.8357 1.00000
160 20.0037 1.00000
161 20.2465 1.00000
162 20.4159 1.00000
163 20.5039 1.00000
164 20.6291 1.00000
165 20.8057 1.00000
166 20.8917 1.00000
167 20.9899 1.00000
168 21.1442 1.00000
169 21.2214 1.00000
170 21.4724 1.00000
171 21.5399 1.00000
172 21.6508 1.00000
173 21.7220 1.00000
174 21.7853 1.00000
175 21.8616 1.00000
176 22.0895 1.00000
177 22.2021 1.00000
178 22.3265 1.00000
179 22.4664 1.00000
180 22.5372 1.00000
181 22.6858 1.00000
182 22.9743 1.00000
183 23.0455 1.00000
184 23.1163 1.00000
185 23.2904 1.00000
186 23.4594 1.00000
187 23.5849 1.00000
188 23.7568 1.00000
189 24.0183 1.00000
190 24.1224 1.00000
191 24.2515 1.00000
192 24.3821 1.00000
193 24.6506 1.00000
194 24.8132 0.99983
195 24.9194 0.71818
196 25.1737 0.00000
197 25.3192 0.00000
198 25.5457 0.00000
199 25.5890 0.00000
200 26.0031 0.00000
201 26.1000 0.00000
202 26.4827 0.00000
203 26.5914 0.00000
204 26.7240 0.00000
205 26.8651 0.00000
206 27.1293 0.00000
207 27.5677 0.00000
208 27.8356 0.00000
209 28.0900 0.00000
210 28.2500 0.00000
211 28.5660 0.00000
212 28.9011 0.00000
213 29.2490 0.00000
214 29.6216 0.00000
215 29.8531 0.00000
216 30.0812 0.00000
217 30.4153 0.00000
218 30.5749 0.00000
219 30.9565 0.00000
220 31.5947 0.00000
221 31.6771 0.00000
222 32.0826 0.00000
223 32.7771 0.00000
224 33.5149 0.00000
225 33.8872 0.00000
226 34.0129 0.00000
227 34.3539 0.00000
228 35.1819 0.00000
229 36.0046 0.00000
230 36.4187 0.00000
231 36.9039 0.00000
232 37.3939 0.00000
233 38.2312 0.00000
234 38.6265 0.00000
235 39.4944 0.00000
236 40.2374 0.00000
237 41.1051 0.00000
238 41.8324 0.00000
239 42.5826 0.00000
240 43.2795 0.00000
241 43.8895 0.00000
242 44.3493 0.00000
243 46.4696 0.00000
244 47.6095 0.00000
245 48.6675 0.00000
246 49.8091 0.00000
247 51.1213 0.00000
248 52.8780 0.00000
249 53.9778 0.00000
250 56.2373 0.00000
251 56.7922 0.00000
252 57.9387 0.00000
253 59.7418 0.00000
254 61.8283 0.00000
255 62.9505 0.00000
256 65.4664 0.00000
k-point 2 : 0.2500 0.0833 0.0833
band No. band energies occupation
1 -40.8376 1.00000
2 -37.0732 1.00000
3 -35.6239 1.00000
4 -34.8042 1.00000
5 -34.6276 1.00000
6 -34.1176 1.00000
7 -33.7196 1.00000
8 -33.0542 1.00000
9 -32.5864 1.00000
10 -32.4583 1.00000
11 -31.8986 1.00000
12 -31.4846 1.00000
13 -31.1906 1.00000
14 -30.8021 1.00000
15 -30.1930 1.00000
16 -29.3091 1.00000
17 -13.1947 1.00000
18 -12.8519 1.00000
19 -12.3960 1.00000
20 -12.0448 1.00000
21 -11.8611 1.00000
22 -11.3807 1.00000
23 -11.2322 1.00000
24 -11.0807 1.00000
25 -10.6993 1.00000
26 -10.5982 1.00000
27 -10.3710 1.00000
28 -10.1254 1.00000
29 -10.0313 1.00000
30 -9.8073 1.00000
31 -9.4743 1.00000
32 -9.4366 1.00000
33 -9.2072 1.00000
34 -9.0776 1.00000
35 -8.7082 1.00000
36 -8.5658 1.00000
37 -8.3408 1.00000
38 -8.0884 1.00000
39 -8.0603 1.00000
40 -7.7736 1.00000
41 -7.6235 1.00000
42 -7.4506 1.00000
43 -7.3102 1.00000
44 -6.9704 1.00000
45 -6.8234 1.00000
46 -6.5394 1.00000
47 -6.4321 1.00000
48 -6.2726 1.00000
49 -6.1913 1.00000
50 -5.9719 1.00000
51 -5.8606 1.00000
52 -5.5457 1.00000
53 -5.0460 1.00000
54 -4.9075 1.00000
55 -4.7520 1.00000
56 -4.4990 1.00000
57 -4.3126 1.00000
58 -4.0411 1.00000
59 -3.7898 1.00000
60 -3.4898 1.00000
61 -3.3437 1.00000
62 -3.1331 1.00000
63 -2.7027 1.00000
64 -2.3444 1.00000
65 -1.7966 1.00000
66 -1.5666 1.00000
67 -0.8940 1.00000
68 -0.7542 1.00000
69 -0.6147 1.00000
70 -0.3182 1.00000
71 -0.0832 1.00000
72 0.3580 1.00000
73 0.5329 1.00000
74 1.1149 1.00000
75 1.1814 1.00000
76 1.6699 1.00000
77 1.9266 1.00000
78 1.9792 1.00000
79 2.3424 1.00000
80 2.4889 1.00000
81 2.8690 1.00000
82 3.2576 1.00000
83 3.3803 1.00000
84 3.6047 1.00000
85 4.0796 1.00000
86 4.2861 1.00000
87 4.5806 1.00000
88 4.8272 1.00000
89 5.1979 1.00000
90 5.6252 1.00000
91 5.8279 1.00000
92 6.1705 1.00000
93 6.2904 1.00000
94 6.4813 1.00000
95 6.8881 1.00000
96 7.1479 1.00000
97 7.2842 1.00000
98 7.6226 1.00000
99 7.9897 1.00000
100 8.2176 1.00000
101 8.5251 1.00000
102 8.7233 1.00000
103 8.9808 1.00000
104 9.0660 1.00000
105 9.3852 1.00000
106 9.6672 1.00000
107 9.7709 1.00000
108 10.1868 1.00000
109 10.4077 1.00000
110 10.5866 1.00000
111 10.8953 1.00000
112 11.1967 1.00000
113 11.3841 1.00000
114 11.5842 1.00000
115 11.8445 1.00000
116 12.0118 1.00000
117 12.3138 1.00000
118 12.4730 1.00000
119 12.6664 1.00000
120 12.9032 1.00000
121 13.1252 1.00000
122 13.2834 1.00000
123 13.4681 1.00000
124 13.8973 1.00000
125 13.9664 1.00000
126 14.1649 1.00000
127 14.5110 1.00000
128 14.7265 1.00000
129 14.8455 1.00000
130 15.1875 1.00000
131 15.4587 1.00000
132 15.5658 1.00000
133 15.6584 1.00000
134 15.8338 1.00000
135 15.9162 1.00000
136 16.2592 1.00000
137 16.4181 1.00000
138 16.6146 1.00000
139 16.8502 1.00000
140 16.8977 1.00000
141 17.2961 1.00000
142 17.4443 1.00000
143 17.5865 1.00000
144 17.6911 1.00000
145 17.8142 1.00000
146 18.0000 1.00000
147 18.2550 1.00000
148 18.3385 1.00000
149 18.4284 1.00000
150 18.6385 1.00000
151 18.8266 1.00000
152 19.0459 1.00000
153 19.1852 1.00000
154 19.3078 1.00000
155 19.4391 1.00000
156 19.4768 1.00000
157 19.5867 1.00000
158 19.7137 1.00000
159 19.9321 1.00000
160 20.0336 1.00000
161 20.1557 1.00000
162 20.2822 1.00000
163 20.4278 1.00000
164 20.5713 1.00000
165 20.6850 1.00000
166 20.9046 1.00000
167 20.9664 1.00000
168 21.1473 1.00000
169 21.3067 1.00000
170 21.4237 1.00000
171 21.4530 1.00000
172 21.7005 1.00000
173 21.7997 1.00000
174 22.0277 1.00000
175 22.1230 1.00000
176 22.2746 1.00000
177 22.3569 1.00000
178 22.5508 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
CHARGE: cpu time 1.8213: real time 1.8214
FORLOC: cpu time 0.0279: real time 0.0279
FORNL : cpu time 19.0338: real time 19.0373
FORCOR: cpu time 0.7733: real time 0.7734
FORHAR: cpu time 0.0332: real time 0.0343
OFIELD: cpu time 0.0013: real time 0.0013
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 550.00
volume of cell : 560.99
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
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3.80784 3.80784 0.00000 -0.000000 0.000000 -0.000000
3.80784 5.71176 2.41814 0.000000 -0.000000 -0.000000
0.00000 1.90392 4.42087 0.000000 -0.000000 10.022919
1.90392 1.90392 6.83901 0.000000 0.000000 10.022919
1.90392 0.00000 5.25169 0.000000 -0.000000 -10.022919
0.00000 0.00000 7.66983 0.000000 -0.000000 -10.022919
1.90392 0.00000 9.25715 -0.000000 -0.000000 10.022919
0.00000 0.00000 2.00273 -0.000000 0.000000 10.022919
0.00000 1.90392 0.41541 -0.000000 -0.000000 -10.022919
1.90392 1.90392 2.83355 -0.000000 -0.000000 -10.022919
3.80784 1.90392 4.42087 0.000000 -0.000000 10.022919
5.71176 1.90392 6.83901 -0.000000 0.000000 10.022919
5.71176 0.00000 5.25169 0.000000 -0.000000 -10.022919
3.80784 0.00000 7.66983 -0.000000 0.000000 -10.022919
5.71176 0.00000 9.25715 -0.000000 0.000000 10.022919
3.80784 0.00000 2.00273 -0.000000 0.000000 10.022919
3.80784 1.90392 0.41541 0.000000 -0.000000 -10.022919
5.71176 1.90392 2.83355 -0.000000 -0.000000 -10.022919
0.00000 5.71176 4.42087 0.000000 -0.000000 10.022919
1.90392 5.71176 6.83901 0.000000 -0.000000 10.022919
1.90392 3.80784 5.25169 0.000000 -0.000000 -10.022919
0.00000 3.80784 7.66983 -0.000000 0.000000 -10.022919
1.90392 3.80784 9.25715 0.000000 0.000000 10.022919
0.00000 3.80784 2.00273 -0.000000 0.000000 10.022919
0.00000 5.71176 0.41541 0.000000 -0.000000 -10.022919
1.90392 5.71176 2.83355 0.000000 -0.000000 -10.022919
3.80784 5.71176 4.42087 -0.000000 -0.000000 10.022919
5.71176 5.71176 6.83901 -0.000000 0.000000 10.022919
5.71176 3.80784 5.25169 0.000000 -0.000000 -10.022919
3.80784 3.80784 7.66983 0.000000 -0.000000 -10.022919
5.71176 3.80784 9.25715 -0.000000 -0.000000 10.022919
3.80784 3.80784 2.00273 -0.000000 -0.000000 10.022919
3.80784 5.71176 0.41541 0.000000 0.000000 -10.022919
5.71176 5.71176 2.83355 -0.000000 0.000000 -10.022919
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 -0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 6508.5049251578 eV
energy without entropy= 6508.5221963941 energy(sigma->0) = 6508.51356078
--------------------------------------------------------------------------------------------------------
POTLOK: cpu time 0.7953: real time 0.7954
--------------------------------------------------------------------------------------------------------
LOOP+: cpu time 76.8012: real time 76.9044
4ORBIT: cpu time 0.0000: real time 0.0000
volume of typ 1: 36.4 %
volume of typ 2: 9.3 %
total charge
# of ion s p d tot
------------------------------------------
1 1.908 6.401 6.462 14.771
2 1.908 6.388 6.419 14.716
3 2.105 6.407 6.428 14.940
4 1.908 6.397 6.447 14.752
5 1.908 6.402 6.421 14.731
6 1.907 6.398 6.399 14.704
7 1.908 6.405 6.415 14.727
8 1.909 6.401 6.437 14.748
9 1.911 6.396 6.417 14.724
10 1.908 6.388 6.386 14.682
11 1.906 6.395 6.446 14.747
12 1.910 6.396 6.415 14.721
13 1.908 6.388 6.436 14.733
14 1.905 6.390 6.416 14.711
15 1.901 6.398 6.450 14.749
16 1.907 6.405 6.451 14.763
17 0.479 1.027 0.032 1.539
18 0.488 1.035 0.032 1.555
19 0.488 1.023 0.032 1.543
20 0.495 1.009 0.032 1.536
21 0.488 1.036 0.032 1.556
22 0.488 1.031 0.032 1.551
23 0.493 1.015 0.032 1.540
24 0.491 1.012 0.032 1.535
25 0.481 1.021 0.032 1.534
26 0.495 1.022 0.032 1.549
27 0.482 1.020 0.032 1.534
28 0.482 1.036 0.032 1.550
29 0.493 1.029 0.032 1.554
30 0.485 1.035 0.032 1.551
31 0.486 1.028 0.032 1.546
32 0.486 1.042 0.032 1.560
33 0.483 1.022 0.032 1.538
34 0.483 1.028 0.032 1.543
35 0.496 1.029 0.032 1.557
36 0.481 1.024 0.032 1.537
37 0.482 1.026 0.032 1.540
38 0.481 1.018 0.032 1.531
39 0.493 1.042 0.032 1.566
40 0.484 1.013 0.032 1.529
41 0.487 1.037 0.032 1.556
42 0.489 1.023 0.032 1.543
43 0.477 1.024 0.032 1.532
44 0.483 1.033 0.032 1.548
45 0.488 1.027 0.032 1.547
46 0.485 1.037 0.032 1.554
47 0.486 1.025 0.032 1.542
48 0.486 1.026 0.032 1.544
--------------------------------------------------
tot 46.28 135.21 103.87 285.36
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.004 0.018 0.229 0.252
2 -0.001 0.007 0.211 0.217
3 0.001 0.020 0.225 0.246
4 -0.004 0.021 0.267 0.284
5 -0.000 0.018 0.207 0.224
6 0.003 0.018 0.260 0.281
7 -0.003 0.014 0.183 0.194
8 -0.002 0.018 0.195 0.211
9 -0.002 0.013 0.234 0.245
10 0.003 0.007 0.264 0.274
11 -0.001 0.012 0.192 0.204
12 0.002 0.012 0.224 0.238
13 0.004 0.019 0.192 0.216
14 0.001 0.008 0.240 0.249
15 0.002 0.003 0.275 0.280
16 -0.001 0.017 0.203 0.219
17 0.008 0.033 0.001 0.042
18 0.001 0.034 0.001 0.035
19 0.003 0.024 0.001 0.028
20 0.002 0.039 0.001 0.042
21 0.003 0.023 0.001 0.026
22 0.002 0.041 0.001 0.044
23 0.003 0.015 0.001 0.019
24 0.004 0.033 0.001 0.038
25 0.013 0.036 0.001 0.050
26 0.005 0.020 0.001 0.026
27 0.002 0.021 0.001 0.024
28 0.002 0.029 0.000 0.031
29 0.010 0.022 0.001 0.033
30 0.003 0.026 0.001 0.030
31 -0.002 0.019 0.001 0.018
32 0.005 0.047 0.001 0.053
33 -0.002 0.030 0.001 0.029
34 0.012 0.049 0.001 0.062
35 -0.002 0.038 0.001 0.037
36 0.000 0.035 0.001 0.036
37 0.009 0.021 0.001 0.031
38 0.006 0.021 0.001 0.028
39 0.008 0.028 0.001 0.037
40 0.001 0.019 0.001 0.021
41 0.006 0.020 0.001 0.027
42 0.004 0.031 0.001 0.035
43 -0.000 0.027 0.001 0.028
44 0.001 0.037 0.001 0.039
45 0.001 0.030 0.001 0.032
46 0.003 0.033 0.001 0.037
47 0.004 0.035 0.001 0.039
48 0.009 0.021 0.001 0.031
--------------------------------------------------
tot 0.13 1.16 3.63 4.92
total amount of memory used by VASP MPI-rank0 94703. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 12284. kBytes
fftplans : 6673. kBytes
grid : 6190. kBytes
one-center: 186. kBytes
wavefun : 39370. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 112.048
User time (sec): 106.459
System time (sec): 5.588
Elapsed time (sec): 113.229
Maximum memory used (kb): 184988.
Average memory used (kb): 0.
Minor page faults: 38196
Major page faults: 6
Voluntary context switches: 3180