Stage_1/ATOMS OUTCAR.out output for 1003: Bulk_VBiO4_opt
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.06 19:59:18
running 96 mpi-ranks, on 2 nodes
distrk: each k-point on 96 cores, 1 groups
distr: one band on NCORE= 12 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
LPLANE = .TRUE.
NCORE = 8
NPAR = 8
LSCALU = .FALSE.
NSIM = 4
SYSTEM = Bulk_VBiO4_opt
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 1
EDIFF = 1.0e-08
VOSKOWN = 1
NWRITE = 2
IMIX = 0
NELM = 1
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.34 1.46 0.73
NPAR = 96
POTCAR: PAW_PBE V_sv 02Aug2007
POTCAR: PAW_PBE Bi_d 06Sep2000
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 value NCORE = 8 specified in the INCAR file was overwritten, |
| because it was not compatible with the 96 processes available: |
| NCORE = 12 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE V_sv 02Aug2007
VRHFIN =V: p6 d4 s1
LEXCH = PE
EATOM = 1952.1149 eV, 143.4764 Ry
TITEL = PAW_PBE V_sv 02Aug2007
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.000 partial core radius
POMASS = 50.941; ZVAL = 13.000 mass and valenz
RCORE = 2.300 outmost cutoff radius
RWIGS = 2.300; RWIGS = 1.217 wigner-seitz radius (au A)
ENMAX = 263.673; ENMIN = 197.755 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 526.568
RMAX = 2.359 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.430 radius for radial grids
RDEPT = 1.870 core radius for aug-charge
Atomic configuration
8 entries
n l j E occ.
1 0 0.50 -5360.7193 2.0000
2 0 0.50 -598.4546 2.0000
2 1 1.50 -499.0155 6.0000
3 0 0.50 -66.5711 2.0000
4 0 0.50 -3.8743 1.0000
3 1 1.50 -40.5282 6.0000
3 2 2.50 -2.4291 4.0000
4 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
0 -66.5711413 23 1.800
0 -3.8742736 23 2.300
1 -40.5282350 23 2.000
1 5.4423304 23 2.000
2 -2.4290848 23 2.300
2 -1.0472431 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 Bi_d 06Sep2000
VRHFIN =Bi:
LEXCH = PE
EATOM = 1959.2045 eV, 143.9975 Ry
TITEL = PAW_PBE Bi_d 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.200 partial core radius
POMASS = 208.980; ZVAL = 15.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 3.090; RWIGS = 1.635 wigner-seitz radius (au A)
ENMAX = 242.839; ENMIN = 182.129 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 442.899
DEXC = 0.000
RMAX = 2.551 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.650 radius for radial grids
RDEPT = 2.039 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -90639.6581 2.0000
2 0 0.50 -16282.4666 2.0000
2 1 1.50 -13922.8286 6.0000
3 0 0.50 -3930.4763 2.0000
3 1 1.50 -3256.7013 6.0000
3 2 2.50 -2581.6168 10.0000
4 0 0.50 -902.2614 2.0000
4 1 1.50 -681.5915 6.0000
4 2 2.50 -429.8249 10.0000
4 3 3.50 -152.6004 14.0000
5 0 0.50 -157.7156 2.0000
5 1 1.50 -95.8054 6.0000
5 2 2.50 -27.0806 10.0000
6 0 0.50 -14.4732 2.0000
6 1 1.50 -4.5702 3.0000
5 3 2.50 -2.7212 0.0000
Description
l E TYP RCUT TYP RCUT
2 -27.0805982 23 2.500
2 -1.3605826 23 2.500
0 -14.4732271 23 2.500
0 6.8029130 23 2.500
1 -4.5701651 23 2.500
1 13.6058260 23 2.500
3 -1.3605826 7 2.500
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= 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_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 <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE V_sv 02Aug2007 :
energy of atom 1 EATOM=-1952.1149
kinetic energy error for atom= 0.0322 (will be added to EATOM!!)
PAW_PBE Bi_d 06Sep2000 :
energy of atom 2 EATOM=-1959.2045
kinetic energy error for atom= 0.0072 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Bulk_VBiO4_opt
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 0.500 0.500 0.000- 14 1.73 16 1.73 17 1.73 20 1.73
2 0.500 0.000 0.250- 10 1.73 11 1.73 13 1.73 15 1.73
3 0.000 0.000 0.500- 9 1.73 12 1.73 22 1.73 24 1.73
4 0.000 0.500 0.750- 18 1.73 19 1.73 21 1.73 23 1.73
5 0.000 0.000 0.000- 14 2.41 16 2.41 17 2.41 20 2.41 10 2.44 11 2.44 21 2.44 23 2.44
6 0.000 0.500 0.250- 10 2.41 11 2.41 13 2.41 15 2.41 9 2.44 14 2.44 12 2.44 16 2.44
7 0.500 0.500 0.500- 9 2.41 12 2.41 22 2.41 24 2.41 18 2.44 19 2.44 13 2.44 15 2.44
8 0.500 0.000 0.750- 18 2.41 19 2.41 21 2.41 23 2.41 17 2.44 22 2.44 20 2.44 24 2.44
9 0.142 0.750 0.420- 3 1.73 7 2.41 6 2.44
10 0.750 0.142 0.170- 2 1.73 6 2.41 5 2.44
11 0.250 0.858 0.170- 2 1.73 6 2.41 5 2.44
12 0.858 0.250 0.420- 3 1.73 7 2.41 6 2.44
13 0.642 0.750 0.330- 2 1.73 6 2.41 7 2.44
14 0.750 0.642 0.080- 1 1.73 5 2.41 6 2.44
15 0.358 0.250 0.330- 2 1.73 6 2.41 7 2.44
16 0.250 0.358 0.080- 1 1.73 5 2.41 6 2.44
17 0.642 0.250 0.920- 1 1.73 5 2.41 8 2.44
18 0.250 0.642 0.670- 4 1.73 8 2.41 7 2.44
19 0.750 0.358 0.670- 4 1.73 8 2.41 7 2.44
20 0.358 0.750 0.920- 1 1.73 5 2.41 8 2.44
21 0.142 0.250 0.830- 4 1.73 8 2.41 5 2.44
22 0.250 0.142 0.580- 3 1.73 7 2.41 8 2.44
23 0.858 0.750 0.830- 4 1.73 8 2.41 5 2.44
24 0.750 0.858 0.580- 3 1.73 7 2.41 8 2.44
LATTYP: Found a simple tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 5.0881869800, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 5.0881869800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 11.5003263300)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns following result:
LATTYP: Found a body centered tetragonal cell.
ALAT = 5.0881869800
C/A-ratio = 2.2602012024
Lattice vectors:
A1 = ( 2.5440934900, -2.5440934900, -5.7501631650)
A2 = ( -2.5440934900, 2.5440934900, -5.7501631650)
A3 = ( 2.5440934900, 2.5440934900, 5.7501631650)
2 primitive cells build up your supercell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 8 space group operations
(whereof 4 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry S_4 .
The point group associated with its full space group is C_4h.
Subroutine INISYM returns: Found 8 space group operations
(whereof 4 operations are pure point group operations),
and found 2 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 148.8697
direct lattice vectors reciprocal lattice vectors
2.544093490 -2.544093490 -5.750163165 0.196533658 0.000000000 -0.086954054
-2.544093490 2.544093490 -5.750163165 0.000000000 0.196533658 -0.086954054
2.544093490 2.544093490 5.750163165 0.196533658 0.196533658 0.000000000
length of vectors
6.783008167 6.783008167 6.783008167 0.214910415 0.214910415 0.277940565
position of ions in fractional coordinates (direct lattice)
0.500000000 0.500000000 0.000000000
0.250000000 0.750000000 0.500000000
0.000000000 0.000000000 0.000000000
0.750000000 0.250000000 0.500000000
0.721810350 0.330241720 0.891513030
0.580297320 0.971810350 0.891568630
0.080241720 0.688728690 0.108431370
0.438728690 0.830297320 0.108486970
0.311271310 0.419702680 0.391513030
0.669758280 0.561271310 0.391568630
0.028189650 0.919758280 0.608486970
0.169702680 0.278189650 0.608431370
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 7
4 6
5 17
6 18
7 19
8 20
9 13
10 14
11 15
12 16
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 5 5 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.039306732 0.000000000 0.000000000 0.200000000 0.000000000 0.000000000
0.000000000 0.039306732 0.000000000 0.000000000 0.200000000 0.000000000
0.000000000 0.000000000 0.028984685 0.000000000 0.000000000 0.333333333
Length of vectors
0.039306732 0.039306732 0.028984685
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.200000 0.000000 0.000000 4.000000
0.400000 0.000000 0.000000 4.000000
0.200000 0.200000 0.000000 4.000000
0.400000 0.200000 0.000000 4.000000
-0.400000 0.200000 0.000000 4.000000
0.400000 0.400000 0.000000 4.000000
0.000000 0.000000 0.333333 2.000000
0.200000 0.000000 0.333333 8.000000
0.400000 0.000000 0.333333 8.000000
0.200000 0.200000 0.333333 8.000000
0.400000 0.200000 0.333333 8.000000
-0.400000 0.200000 -0.333333 8.000000
0.400000 0.400000 0.333333 8.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.039307 0.000000 0.000000 4.000000
0.078613 0.000000 0.000000 4.000000
0.039307 0.039307 0.000000 4.000000
0.078613 0.039307 0.000000 4.000000
-0.078613 0.039307 0.000000 4.000000
0.078613 0.078613 0.000000 4.000000
0.000000 0.000000 0.028985 2.000000
0.039307 0.000000 0.028985 8.000000
0.078613 0.000000 0.028985 8.000000
0.039307 0.039307 0.028985 8.000000
0.078613 0.039307 0.028985 8.000000
-0.078613 0.039307 -0.028985 8.000000
0.078613 0.078613 0.028985 8.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 136
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 43904
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 52327
dimension x,y,z NGX = 28 NGY = 28 NGZ = 56
dimension x,y,z NGXF= 56 NGYF= 56 NGZF= 112
support grid NGXF= 112 NGYF= 112 NGZF= 224
ions per type = 4 4 16
NGX,Y,Z is equivalent to a cutoff of 9.15, 9.15, 8.10 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.30, 18.30, 16.19 a.u.
SYSTEM = Bulk_VBiO4_opt
POSCAR = Bulk_VBiO4_opt
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 8.30 8.30 18.75*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 1; NELMIN= 1; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = 0.1E-06 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 = 0.13E+47 mass= -0.592E-27a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 50.94208.98 16.00
Ionic Valenz
ZVAL = 13.00 15.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.34 1.46 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 208.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 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 = 0.18E-10 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.41 83.72
Fermi-wavevector in a.u.,A,eV,Ry = 1.452615 2.745044 28.709520 2.110090
Thomas-Fermi vector in A = 2.569976
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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 32
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 : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.03930673 0.00000000 0.00000000 0.053
0.07861346 0.00000000 0.00000000 0.053
0.03930673 0.03930673 0.00000000 0.053
0.07861346 0.03930673 0.00000000 0.053
-0.07861346 0.03930673 0.00000000 0.053
0.07861346 0.07861346 0.00000000 0.053
0.00000000 0.00000000 0.02898468 0.027
0.03930673 0.00000000 0.02898468 0.107
0.07861346 0.00000000 0.02898468 0.107
0.03930673 0.03930673 0.02898468 0.107
0.07861346 0.03930673 0.02898468 0.107
-0.07861346 0.03930673 -0.02898468 0.107
0.07861346 0.07861346 0.02898468 0.107
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.013
0.20000000 0.00000000 0.00000000 0.053
0.40000000 0.00000000 0.00000000 0.053
0.20000000 0.20000000 0.00000000 0.053
0.40000000 0.20000000 0.00000000 0.053
-0.40000000 0.20000000 0.00000000 0.053
0.40000000 0.40000000 0.00000000 0.053
0.00000000 0.00000000 0.33333333 0.027
0.20000000 0.00000000 0.33333333 0.107
0.40000000 0.00000000 0.33333333 0.107
0.20000000 0.20000000 0.33333333 0.107
0.40000000 0.20000000 0.33333333 0.107
-0.40000000 0.20000000 -0.33333333 0.107
0.40000000 0.40000000 0.33333333 0.107
position of ions in fractional coordinates (direct lattice)
0.50000000 0.50000000 0.00000000
0.50000000 0.00000000 0.25000000
0.00000000 0.00000000 0.50000000
0.00000000 0.50000000 0.75000000
0.00000000 0.00000000 0.00000000
0.00000000 0.50000000 0.25000000
0.50000000 0.50000000 0.50000000
0.50000000 0.00000000 0.75000000
0.14154083 0.74997220 0.41973048
0.75002780 0.14154083 0.16973048
0.24997220 0.85845917 0.16973048
0.85845917 0.25002780 0.41973048
0.64154083 0.74997220 0.33026952
0.75002780 0.64154083 0.08026952
0.35845917 0.25002780 0.33026952
0.24997220 0.35845917 0.08026952
0.64154083 0.24997220 0.91973048
0.25002780 0.64154083 0.66973048
0.74997220 0.35845917 0.66973048
0.35845917 0.75002780 0.91973048
0.14154083 0.24997220 0.83026952
0.25002780 0.14154083 0.58026952
0.85845917 0.75002780 0.83026952
0.74997220 0.85845917 0.58026952
position of ions in cartesian coordinates (Angst):
2.54409349 2.54409349 0.00000000
2.54409349 0.00000000 2.87508158
0.00000000 0.00000000 5.75016317
0.00000000 2.54409349 8.62524475
0.00000000 0.00000000 0.00000000
0.00000000 2.54409349 2.87508158
2.54409349 2.54409349 5.75016317
2.54409349 0.00000000 8.62524475
0.72018621 3.81599878 4.82703749
3.81628169 0.72018621 1.95195591
1.27190529 4.36800077 1.95195591
4.36800077 1.27218820 4.82703749
3.26427970 3.81599878 3.79820726
3.81628169 3.26427970 0.92312567
1.82390728 1.27218820 3.79820726
1.27190529 1.82390728 0.92312567
3.26427970 1.27190529 10.57720066
1.27218820 3.26427970 7.70211907
3.81599878 1.82390728 7.70211907
1.82390728 3.81628169 10.57720066
0.72018621 1.27190529 9.54837042
1.27218820 0.72018621 6.67328884
4.36800077 3.81628169 9.54837042
3.81599878 4.36800077 6.67328884
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 5425
k-point 2 : 0.2000 0.0000 0.0000 plane waves: 5417
k-point 3 : 0.4000 0.0000 0.0000 plane waves: 5412
k-point 4 : 0.2000 0.2000 0.0000 plane waves: 5406
k-point 5 : 0.4000 0.2000 0.0000 plane waves: 5422
k-point 6 : -0.4000 0.2000 0.0000 plane waves: 5422
k-point 7 : 0.4000 0.4000 0.0000 plane waves: 5382
k-point 8 : 0.0000 0.0000 0.3333 plane waves: 5434
k-point 9 : 0.2000 0.0000 0.3333 plane waves: 5408
k-point 10 : 0.4000 0.0000 0.3333 plane waves: 5416
k-point 11 : 0.2000 0.2000 0.3333 plane waves: 5404
k-point 12 : 0.4000 0.2000 0.3333 plane waves: 5398
k-point 13 : -0.4000 0.2000-0.3333 plane waves: 5398
k-point 14 : 0.4000 0.4000 0.3333 plane waves: 5415
maximum and minimum number of plane-waves per node : 468 437
maximum number of plane-waves: 5434
maximum index in each direction:
IXMAX= 8 IYMAX= 8 IZMAX= 19
IXMIN= -8 IYMIN= -8 IZMIN= -19
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 36 to avoid them
WARNING: aliasing errors must be expected set NGY to 36 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 to avoid them
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 38862. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3035. kBytes
fftplans : 988. kBytes
grid : 939. kBytes
one-center: 62. kBytes
wavefun : 3838. kBytes
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 208.0000000 magnetization 24.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 2454 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.265
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 4
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7688
total energy-change (2. order) : 0.2885331E+04 (-0.9099563E+04)
number of electron 208.0000000 magnetization 24.0000000
augmentation part 208.0000000 magnetization 24.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 840.76469371
Ewald energy TEWEN = -16641.87894808
-Hartree energ DENC = -5743.95594333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 927.25509085
PAW double counting = 18427.39160689 -18399.36400998
entropy T*S EENTRO = -0.00465359
eigenvalues EBANDS = 913.79200877
atomic energy EATOM = 22561.33131909
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2885.33116433 eV
energy without entropy = 2885.33581793 energy(sigma->0) = 2885.33349113
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9956 1.0856 0.7215
(the norm of the test charge is 1.0000)
1 -70.8482 2 -70.8482 3 -70.8482 4 -70.8482 5-102.8229
6-102.8229 7-102.8229 8-102.8229 9 -73.6080 10 -73.6080
11 -73.6080 12 -73.6080 13 -73.6080 14 -73.6080 15 -73.6080
16 -73.6080 17 -73.6080 18 -73.6080 19 -73.6080 20 -73.6080
21 -73.6080 22 -73.6080 23 -73.6080 24 -73.6080
E-fermi : 25.8271 XC(G=0): -11.3534 alpha+bet :-12.6544
Fermi energy: 25.8271289474
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -42.1767 1.00000
2 -39.6490 1.00000
3 -33.3237 1.00000
4 -31.9177 1.00000
5 -18.7805 1.00000
6 -16.8170 1.00000
7 -16.6222 1.00000
8 -16.0819 1.00000
9 -15.4029 1.00000
10 -14.9037 1.00000
11 -14.3763 1.00000
12 -13.5199 1.00000
13 -12.9867 1.00000
14 -12.3286 1.00000
15 -11.8092 1.00000
16 -11.4078 1.00000
17 -10.6302 1.00000
18 -8.4885 1.00000
19 -8.1396 1.00000
20 -5.7798 1.00000
21 -5.0926 1.00000
22 -4.5878 1.00000
23 -4.4606 1.00000
24 -4.3091 1.00000
25 -4.1128 1.00000
26 -3.8235 1.00000
27 -3.6627 1.00000
28 -3.3639 1.00000
29 -3.0408 1.00000
30 -2.8087 1.00000
31 -2.5804 1.00000
32 -2.5184 1.00000
33 -2.1064 1.00000
34 -2.0045 1.00000
35 -1.8182 1.00000
36 -1.4676 1.00000
37 -1.3374 1.00000
38 -1.0848 1.00000
39 -0.8160 1.00000
40 -0.5769 1.00000
41 -0.1884 1.00000
42 0.0647 1.00000
43 0.6708 1.00000
44 0.9773 1.00000
45 1.4690 1.00000
46 1.8086 1.00000
47 2.3165 1.00000
48 2.8984 1.00000
49 3.1307 1.00000
50 3.5381 1.00000
51 3.8332 1.00000
52 4.3991 1.00000
53 4.6727 1.00000
54 5.4610 1.00000
55 5.5799 1.00000
56 6.2171 1.00000
57 6.6954 1.00000
58 7.2024 1.00000
59 7.4548 1.00000
60 7.6625 1.00000
61 8.5333 1.00000
62 8.5598 1.00000
63 9.2197 1.00000
64 9.6616 1.00000
65 10.2951 1.00000
66 10.5684 1.00000
67 11.0084 1.00000
68 11.4061 1.00000
69 11.7429 1.00000
70 12.4658 1.00000
71 12.7368 1.00000
72 12.9982 1.00000
73 13.5528 1.00000
74 14.1803 1.00000
75 14.5152 1.00000
76 14.9200 1.00000
77 15.1645 1.00000
78 15.5985 1.00000
79 16.2461 1.00000
80 16.5616 1.00000
81 16.8493 1.00000
82 17.0461 1.00000
83 17.5565 1.00000
84 17.7299 1.00000
85 18.1158 1.00000
86 18.4604 1.00000
87 18.7568 1.00000
88 19.0318 1.00000
89 19.3800 1.00000
90 19.5634 1.00000
91 19.8918 1.00000
92 20.2818 1.00000
93 20.5471 1.00000
94 20.8200 1.00000
95 21.2787 1.00000
96 21.5683 1.00000
97 22.2597 1.00000
98 22.5720 1.00000
99 23.1066 1.00000
100 23.5611 1.00000
101 23.8397 1.00000
102 24.4309 1.00000
103 25.2138 1.00000
104 25.4307 1.00000
105 26.0541 0.00000
106 26.8051 0.00000
107 27.5172 0.00000
108 28.1931 0.00000
109 29.0771 0.00000
110 29.6029 0.00000
111 30.6374 0.00000
112 31.3660 0.00000
113 32.0130 0.00000
114 32.9650 0.00000
115 33.5306 0.00000
116 34.6096 0.00000
117 35.0634 0.00000
118 36.5140 0.00000
119 37.5943 0.00000
120 39.5428 0.00000
121 40.5789 0.00000
122 42.4490 0.00000
123 44.2526 0.00000
124 45.3311 0.00000
125 47.5102 0.00000
126 48.3428 0.00000
127 50.2327 0.00000
128 52.6024 0.00000
129 54.6231 0.00000
130 56.4660 0.00000
131 58.0691 0.00000
132 61.5971 0.00000
133 62.2334 0.00000
134 64.4015 0.00000
135 68.5819 0.00000
136 70.3174 0.00000
k-point 2 : 0.2000 0.0000 0.0000
band No. band energies occupation
1 -38.1445 1.00000
2 -35.1800 1.00000
3 -32.4491 1.00000
4 -29.2347 1.00000
5 -17.8414 1.00000
6 -17.3450 1.00000
7 -16.5629 1.00000
8 -16.0370 1.00000
9 -15.5462 1.00000
10 -15.1884 1.00000
11 -14.8174 1.00000
12 -13.9821 1.00000
13 -13.7055 1.00000
14 -13.0026 1.00000
15 -12.1241 1.00000
16 -11.6377 1.00000
17 -8.3972 1.00000
18 -7.6453 1.00000
19 -7.2044 1.00000
20 -5.4429 1.00000
21 -5.1702 1.00000
22 -4.9411 1.00000
23 -4.6637 1.00000
24 -4.4729 1.00000
25 -4.1960 1.00000
26 -3.9456 1.00000
27 -3.6193 1.00000
28 -3.4367 1.00000
29 -3.3125 1.00000
30 -3.0077 1.00000
31 -2.7482 1.00000
32 -2.6112 1.00000
33 -2.3914 1.00000
34 -2.0812 1.00000
35 -1.7047 1.00000
36 -1.5079 1.00000
37 -1.2909 1.00000
38 -1.1118 1.00000
39 -0.8494 1.00000
40 -0.6710 1.00000
41 -0.2298 1.00000
42 0.0199 1.00000
43 0.2427 1.00000
44 0.5304 1.00000
45 1.1302 1.00000
46 1.4138 1.00000
47 1.6702 1.00000
48 1.9117 1.00000
49 2.8566 1.00000
50 3.5452 1.00000
51 3.8839 1.00000
52 4.4387 1.00000
53 4.8445 1.00000
54 4.9510 1.00000
55 5.5373 1.00000
56 5.7055 1.00000
57 6.4444 1.00000
58 6.9659 1.00000
59 7.3052 1.00000
60 7.5999 1.00000
61 8.2875 1.00000
62 8.7004 1.00000
63 8.9264 1.00000
64 9.0074 1.00000
65 9.5148 1.00000
66 10.3042 1.00000
67 10.9862 1.00000
68 11.1266 1.00000
69 11.4405 1.00000
70 11.9857 1.00000
71 12.2700 1.00000
72 12.7387 1.00000
73 13.2709 1.00000
74 13.6435 1.00000
75 14.0475 1.00000
76 14.7020 1.00000
77 14.8939 1.00000
78 15.0404 1.00000
79 15.7967 1.00000
80 16.1985 1.00000
81 16.6568 1.00000
82 17.0180 1.00000
83 17.3304 1.00000
84 17.8073 1.00000
85 17.9863 1.00000
86 18.4844 1.00000
87 18.6195 1.00000
88 18.8449 1.00000
89 19.0552 1.00000
90 19.3483 1.00000
91 19.7004 1.00000
92 20.1315 1.00000
93 20.7341 1.00000
94 20.9156 1.00000
95 21.0863 1.00000
96 21.3319 1.00000
97 21.9431 1.00000
98 22.0916 1.00000
99 22.5546 1.00000
100 23.0196 1.00000
101 23.6900 1.00000
102 24.1329 1.00000
103 24.7770 1.00000
104 25.0573 1.00000
105 25.7901 0.85245
106 26.1899 0.00000
107 27.4292 0.00000
108 27.8719 0.00000
109 28.5098 0.00000
110 29.5357 0.00000
111 29.9793 0.00000
112 30.8428 0.00000
113 31.3743 0.00000
114 31.8114 0.00000
115 33.1817 0.00000
116 33.6393 0.00000
117 34.8234 0.00000
118 36.2059 0.00000
119 36.7368 0.00000
120 38.3998 0.00000
121 40.3731 0.00000
122 42.0126 0.00000
123 43.9223 0.00000
124 44.5701 0.00000
125 45.9515 0.00000
126 48.2082 0.00000
127 49.3288 0.00000
128 51.5596 0.00000
129 53.3357 0.00000
130 55.8444 0.00000
131 57.4613 0.00000
132 60.8599 0.00000
133 62.8256 0.00000
134 64.9286 0.00000
135 68.5332 0.00000
136 71.0076 0.00000
k-point 3 : 0.4000 0.0000 0.0000
band No. band energies occupation
1 -37.6003 1.00000
2 -35.4173 1.00000
3 -31.7929 1.00000
4 -30.1416 1.00000
5 -18.0709 1.00000
6 -17.3042 1.00000
7 -16.4072 1.00000
8 -16.0702 1.00000
9 -15.5333 1.00000
10 -15.0552 1.00000
11 -14.7671 1.00000
12 -14.0804 1.00000
13 -13.5152 1.00000
14 -13.1118 1.00000
15 -12.3713 1.00000
16 -10.9020 1.00000
17 -7.7821 1.00000
18 -7.0047 1.00000
19 -6.6601 1.00000
20 -5.5923 1.00000
21 -5.3608 1.00000
22 -5.0273 1.00000
23 -4.7294 1.00000
24 -4.5246 1.00000
25 -4.2094 1.00000
26 -3.9277 1.00000
27 -3.7647 1.00000
28 -3.6685 1.00000
29 -3.3478 1.00000
30 -2.9847 1.00000
31 -2.7486 1.00000
32 -2.4253 1.00000
33 -2.3645 1.00000
34 -2.1506 1.00000
35 -1.9866 1.00000
36 -1.6596 1.00000
37 -1.3342 1.00000
38 -1.1304 1.00000
39 -0.9767 1.00000
40 -0.7780 1.00000
41 -0.3971 1.00000
42 -0.2334 1.00000
43 0.1543 1.00000
44 0.8759 1.00000
45 1.2325 1.00000
46 1.4071 1.00000
47 1.6522 1.00000
48 2.4119 1.00000
49 2.7772 1.00000
50 3.0999 1.00000
51 3.5383 1.00000
52 4.1383 1.00000
53 4.2820 1.00000
54 4.8225 1.00000
55 5.2238 1.00000
56 5.6241 1.00000
57 6.2123 1.00000
58 6.6057 1.00000
59 6.9437 1.00000
60 7.2833 1.00000
61 7.7650 1.00000
62 8.3703 1.00000
63 9.1390 1.00000
64 9.4422 1.00000
65 9.6124 1.00000
66 10.1076 1.00000
67 10.5992 1.00000
68 10.9827 1.00000
69 11.4105 1.00000
70 11.8453 1.00000
71 12.2194 1.00000
72 12.4961 1.00000
73 13.0051 1.00000
74 13.7115 1.00000
75 13.9703 1.00000
76 14.5206 1.00000
77 14.6225 1.00000
78 15.0277 1.00000
79 15.3231 1.00000
80 15.9528 1.00000
81 16.6654 1.00000
82 16.8809 1.00000
83 17.2949 1.00000
84 17.5433 1.00000
85 17.8307 1.00000
86 18.2688 1.00000
87 18.4068 1.00000
88 19.1139 1.00000
89 19.2458 1.00000
90 19.3015 1.00000
91 19.7729 1.00000
92 20.2764 1.00000
93 20.3669 1.00000
94 20.6984 1.00000
95 21.1792 1.00000
96 21.2369 1.00000
97 21.8309 1.00000
98 22.0340 1.00000
99 22.5129 1.00000
100 23.0773 1.00000
101 23.4331 1.00000
102 23.9139 1.00000
103 24.5380 1.00000
104 24.9858 1.00000
105 25.3473 1.00000
106 26.0037 0.00000
107 26.7565 0.00000
108 27.4320 0.00000
109 27.7954 0.00000
110 28.9436 0.00000
111 29.3605 0.00000
112 29.9396 0.00000
113 31.5164 0.00000
114 32.0072 0.00000
115 32.7487 0.00000
116 33.6419 0.00000
117 34.6853 0.00000
118 35.7397 0.00000
119 37.8402 0.00000
120 38.6140 0.00000
121 39.8808 0.00000
122 41.0313 0.00000
123 43.0220 0.00000
124 44.4929 0.00000
125 45.5442 0.00000
126 48.0318 0.00000
127 50.8710 0.00000
128 51.7150 0.00000
129 54.3849 0.00000
130 56.5277 0.00000
131 59.7448 0.00000
132 61.9343 0.00000
133 65.2786 0.00000
134 66.0994 0.00000
135 69.3900 0.00000
136 75.5143 0.00000
k-point 4 : 0.2000 0.2000 0.0000
band No. band energies occupation
1 -35.3438 1.00000
2 -33.1146 1.00000
3 -31.7226 1.00000
4 -29.7210 1.00000
5 -17.4913 1.00000
6 -17.0767 1.00000
7 -16.5538 1.00000
8 -15.7777 1.00000
9 -15.4752 1.00000
10 -15.2395 1.00000
11 -14.8787 1.00000
12 -14.1286 1.00000
13 -13.1545 1.00000
14 -12.3766 1.00000
15 -11.8578 1.00000
16 -11.3179 1.00000
17 -7.7683 1.00000
18 -7.3516 1.00000
19 -6.2415 1.00000
20 -5.4624 1.00000
21 -5.1781 1.00000
22 -4.8521 1.00000
23 -4.6909 1.00000
24 -4.5200 1.00000
25 -4.2302 1.00000
26 -3.8730 1.00000
27 -3.6047 1.00000
28 -3.3144 1.00000
29 -3.1519 1.00000
30 -2.8623 1.00000
31 -2.7840 1.00000
32 -2.5885 1.00000
33 -2.2546 1.00000
34 -2.1029 1.00000
35 -1.9501 1.00000
36 -1.7398 1.00000
37 -1.4110 1.00000
38 -1.1327 1.00000
39 -0.9714 1.00000
40 -0.7621 1.00000
41 -0.3107 1.00000
42 -0.0852 1.00000
43 0.2347 1.00000
44 0.4961 1.00000
45 1.0143 1.00000
46 1.3619 1.00000
47 1.9323 1.00000
48 2.1897 1.00000
49 2.4291 1.00000
50 2.8157 1.00000
51 3.6448 1.00000
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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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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pseudopotential strength for first ion, spin component: 2
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10.665 3.276 0.000 -0.000 -0.000 -0.000 0.000 0.000
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -5.64296
E6 (eV) : -3.3460
E8 (eV) : -2.2969
% E8 : 40.70
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 297.74
direct lattice vectors reciprocal lattice vectors
5.088186980 0.000000000 0.000000000 0.196533658 0.000000000 0.000000000
0.000000000 5.088186980 0.000000000 0.000000000 0.196533658 0.000000000
0.000000000 0.000000000 11.500326330 0.000000000 0.000000000 0.086954054
length of vectors
5.088186980 5.088186980 11.500326330 0.196533658 0.196533658 0.086954054
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.768E-08 -.767E-08 -.120E-09 -.111E-12 0.111E-12 -.639E-13 0.000E+00 0.000E+00 0.434E-17 -.375E-09 0.187E-08 -.712E-12
0.768E-08 0.768E-08 0.139E-09 -.595E-13 0.941E-13 -.426E-13 0.000E+00 0.104E-16 -.694E-17 0.372E-09 -.188E-08 -.207E-10
-.768E-08 -.768E-08 -.124E-09 -.853E-13 0.853E-13 0.142E-12 0.000E+00 -.694E-17 0.694E-17 -.372E-09 0.188E-08 0.101E-10
0.768E-08 0.768E-08 0.132E-09 -.568E-13 0.924E-13 0.114E-12 -.347E-17 0.139E-16 -.347E-17 0.373E-09 -.188E-08 -.440E-11
0.513E-07 0.513E-07 -.189E-10 0.557E-13 -.364E-13 -.156E-12 0.139E-16 0.347E-17 0.867E-18 0.419E-09 0.465E-09 -.696E-11
-.513E-07 -.513E-07 0.214E-10 0.417E-13 -.560E-13 -.853E-13 0.278E-16 -.139E-16 0.000E+00 -.416E-09 -.467E-09 -.562E-11
0.513E-07 0.513E-07 -.184E-10 0.568E-13 -.284E-13 0.568E-13 -.208E-16 0.347E-17 0.000E+00 0.417E-09 0.467E-09 0.319E-11
-.513E-07 -.513E-07 0.270E-10 0.426E-13 -.568E-13 0.142E-12 -.104E-16 -.694E-17 0.173E-17 -.418E-09 -.465E-09 0.104E-11
-.884E+02 0.195E+03 0.127E+03 0.639E+02 -.128E+03 -.955E+02 -.363E+00 0.909E+00 0.105E+01 0.324E+02 -.811E+02 -.432E+02
-.195E+03 -.884E+02 0.127E+03 0.128E+03 0.639E+02 -.955E+02 -.909E+00 -.363E+00 0.105E+01 0.811E+02 0.324E+02 -.432E+02
0.195E+03 0.884E+02 0.127E+03 -.128E+03 -.639E+02 -.955E+02 0.909E+00 0.363E+00 0.105E+01 -.811E+02 -.324E+02 -.432E+02
0.884E+02 -.195E+03 0.127E+03 -.639E+02 0.128E+03 -.955E+02 0.363E+00 -.909E+00 0.105E+01 -.324E+02 0.811E+02 -.432E+02
-.884E+02 0.195E+03 -.127E+03 0.639E+02 -.128E+03 0.955E+02 -.363E+00 0.909E+00 -.105E+01 0.324E+02 -.811E+02 0.432E+02
-.195E+03 -.884E+02 -.127E+03 0.128E+03 0.639E+02 0.955E+02 -.909E+00 -.363E+00 -.105E+01 0.811E+02 0.324E+02 0.432E+02
0.884E+02 -.195E+03 -.127E+03 -.639E+02 0.128E+03 0.955E+02 0.363E+00 -.909E+00 -.105E+01 -.324E+02 0.811E+02 0.432E+02
0.195E+03 0.884E+02 -.127E+03 -.128E+03 -.639E+02 0.955E+02 0.909E+00 0.363E+00 -.105E+01 -.811E+02 -.324E+02 0.432E+02
-.884E+02 0.195E+03 0.127E+03 0.639E+02 -.128E+03 -.955E+02 -.363E+00 0.909E+00 0.105E+01 0.324E+02 -.811E+02 -.432E+02
-.195E+03 -.884E+02 0.127E+03 0.128E+03 0.639E+02 -.955E+02 -.909E+00 -.363E+00 0.105E+01 0.811E+02 0.324E+02 -.432E+02
0.195E+03 0.884E+02 0.127E+03 -.128E+03 -.639E+02 -.955E+02 0.909E+00 0.363E+00 0.105E+01 -.811E+02 -.324E+02 -.432E+02
0.884E+02 -.195E+03 0.127E+03 -.639E+02 0.128E+03 -.955E+02 0.363E+00 -.909E+00 0.105E+01 -.324E+02 0.811E+02 -.432E+02
-.884E+02 0.195E+03 -.127E+03 0.639E+02 -.128E+03 0.955E+02 -.363E+00 0.909E+00 -.105E+01 0.324E+02 -.811E+02 0.432E+02
-.195E+03 -.884E+02 -.127E+03 0.128E+03 0.639E+02 0.955E+02 -.909E+00 -.363E+00 -.105E+01 0.811E+02 0.324E+02 0.432E+02
0.884E+02 -.195E+03 -.127E+03 -.639E+02 0.128E+03 0.955E+02 0.363E+00 -.909E+00 -.105E+01 -.324E+02 0.811E+02 0.432E+02
0.195E+03 0.884E+02 -.127E+03 -.128E+03 -.639E+02 0.955E+02 0.909E+00 0.363E+00 -.105E+01 -.811E+02 -.324E+02 0.432E+02
-----------------------------------------------------------------------------------------------
0.183E-11 0.148E-10 0.420E-10 -.995E-13 -.853E-13 -.142E-12 -.222E-15 0.000E+00 -.222E-15 -.121E-11 -.104E-10 -.255E-10
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.54409 2.54409 0.00000 0.000000 0.000000 0.000000
2.54409 0.00000 2.87508 0.000000 0.000000 0.000000
0.00000 0.00000 5.75016 0.000000 0.000000 0.000000
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0.00000 0.00000 0.00000 0.000000 0.000000 0.000000
0.00000 2.54409 2.87508 0.000000 0.000000 0.000000
2.54409 2.54409 5.75016 0.000000 0.000000 0.000000
2.54409 0.00000 8.62524 0.000000 0.000000 0.000000
0.72019 3.81600 4.82704 7.515581 -13.100349 -10.939630
3.81628 0.72019 1.95196 13.100349 7.515581 -10.939630
1.27191 4.36800 1.95196 -13.100349 -7.515581 -10.939630
4.36800 1.27219 4.82704 -7.515581 13.100349 -10.939630
3.26428 3.81600 3.79821 7.515581 -13.100349 10.939630
3.81628 3.26428 0.92313 13.100349 7.515581 10.939630
1.82391 1.27219 3.79821 -7.515581 13.100349 10.939630
1.27191 1.82391 0.92313 -13.100349 -7.515581 10.939630
3.26428 1.27191 10.57720 7.515581 -13.100349 -10.939630
1.27219 3.26428 7.70212 13.100349 7.515581 -10.939630
3.81600 1.82391 7.70212 -13.100349 -7.515581 -10.939630
1.82391 3.81628 10.57720 -7.515581 13.100349 -10.939630
0.72019 1.27191 9.54837 7.515581 -13.100349 10.939630
1.27219 0.72019 6.67329 13.100349 7.515581 10.939630
4.36800 3.81628 9.54837 -7.515581 13.100349 10.939630
3.81600 4.36800 6.67329 -13.100349 -7.515581 10.939630
-----------------------------------------------------------------------------------
total drift: 0.000000 0.000000 0.000000
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 2879.6882087601 eV
energy without entropy= 2879.6928623528 energy(sigma->0) = 2879.69053556
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 13.5 %
volume of typ 2: 17.5 %
volume of typ 3: 8.8 %
total charge
# of ion s p d tot
------------------------------------------
1 2.259 6.352 8.053 16.664
2 2.261 6.369 7.981 16.611
3 2.257 6.397 8.055 16.709
4 2.257 6.375 7.978 16.611
5 1.199 1.120 9.962 12.281
6 0.801 1.125 9.970 11.896
7 0.814 1.103 9.961 11.878
8 0.811 1.116 9.974 11.900
9 0.626 1.325 0.036 1.987
10 0.604 1.348 0.036 1.988
11 0.621 1.347 0.037 2.005
12 0.612 1.308 0.036 1.956
13 0.607 1.303 0.037 1.946
14 0.611 1.333 0.036 1.980
15 0.616 1.333 0.036 1.985
16 0.606 1.306 0.037 1.948
17 0.614 1.336 0.037 1.987
18 0.607 1.331 0.036 1.974
19 0.604 1.313 0.036 1.953
20 0.611 1.314 0.037 1.962
21 0.615 1.340 0.036 1.992
22 0.610 1.319 0.038 1.967
23 0.615 1.343 0.037 1.994
24 0.614 1.337 0.036 1.987
--------------------------------------------------
tot 22.45 51.19 72.52 146.16
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.002 0.027 0.172 0.197
2 0.018 0.017 0.184 0.218
3 0.000 0.016 0.195 0.211
4 0.005 -0.009 0.132 0.128
5 -0.059 0.004 0.011 -0.044
6 0.019 -0.011 0.017 0.025
7 -0.003 0.016 0.019 0.032
8 0.008 0.012 0.005 0.025
9 0.010 0.067 0.002 0.080
10 0.012 0.061 0.001 0.075
11 0.007 0.012 0.002 0.020
12 0.040 0.052 0.001 0.093
13 0.005 0.042 0.001 0.048
14 0.011 0.017 0.001 0.029
15 0.010 0.043 0.002 0.055
16 0.014 0.050 0.002 0.066
17 0.004 0.064 0.001 0.069
18 0.014 0.077 0.001 0.092
19 0.003 0.071 0.001 0.075
20 0.012 0.058 0.002 0.072
21 0.011 0.076 0.002 0.089
22 0.008 0.031 0.001 0.040
23 0.006 0.063 0.002 0.071
24 0.004 0.063 0.002 0.070
--------------------------------------------------
tot 0.16 0.92 0.76 1.84
total amount of memory used by VASP MPI-rank0 38862. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 3035. kBytes
fftplans : 988. kBytes
grid : 939. kBytes
one-center: 62. kBytes
wavefun : 3838. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 15.641
User time (sec): 12.737
System time (sec): 2.904
Elapsed time (sec): 16.767
Maximum memory used (kb): 113684.
Average memory used (kb): N/A
Minor page faults: 21672
Major page faults: 0
Voluntary context switches: 1990