./Stage_1/ATOMS OUTCAR.out output for 777: Layer_conf1_W_B_initial
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 2025.02.18 15:11:06
running 64 mpi-ranks, on 2 nodes
distrk: each k-point on 64 cores, 1 groups
distr: one band on NCORE= 8 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NPAR = 8
NCORE = 8
SYSTEM = Layer_conf1_W_B_initial
PREC = Normal
ENCUT = 520
IBRION = -1
NSW = 0
ISIF = 0
NELMIN = 1
EDIFF = 1.0e-06
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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .TRUE.
ADDGRID = .TRUE.
ISMEAR = 0
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.02 1.30
NPAR = 64
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE W_sv 04Sep2015
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE W_sv 04Sep2015
VRHFIN =W : 5p6s5d
LEXCH = PE
EATOM = 1865.5791 eV, 137.1162 Ry
TITEL = PAW_PBE W_sv 04Sep2015
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 183.850; ZVAL = 14.000 mass and valenz
RCORE = 2.500 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 223.057; ENMIN = 167.293 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 373.438
DEXC = 0.000
RMAX = 2.565 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.539 radius for radial grids
RDEPT = 2.126 core radius for aug-charge
Atomic configuration
15 entries
n l j E occ.
1 0 0.50 -69465.5834 2.0000
2 0 0.50 -11986.2640 2.0000
2 1 1.50 -10479.8613 6.0000
3 0 0.50 -2759.0756 2.0000
3 1 1.50 -2313.1855 6.0000
3 2 2.50 -1801.1183 10.0000
4 0 0.50 -567.6789 2.0000
4 1 1.50 -421.4692 6.0000
4 2 2.50 -236.3471 10.0000
4 3 3.50 -31.2665 14.0000
5 0 0.50 -77.1084 2.0000
6 0 0.50 -5.1438 1.0000
5 1 1.50 -41.3856 6.0000
5 2 2.50 -3.3185 5.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
0 -77.1084470 23 2.100
0 -5.1437956 23 2.300
1 -41.3855615 23 2.500
1 -2.7211652 23 2.500
2 -3.3185025 23 2.500
2 -1.5965151 23 2.500
3 -1.3605826 23 2.500
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
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
-----------------------------------------------------------------------------
| |
| ----> 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 S 06Sep2000 :
energy of atom 1 EATOM= -276.8230
kinetic energy error for atom= 0.0016 (will be added to EATOM!!)
PAW_PBE W_sv 04Sep2015 :
energy of atom 2 EATOM=-1865.5791
kinetic energy error for atom= 0.0026 (will be added to EATOM!!)
POSCAR: Layer_conf1_W_B_initial
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 0.434 0.125 0.997- 34 2.39 38 2.40 35 2.44
2 0.183 0.000 0.997- 33 2.39 45 2.40 34 2.44
3 0.435 0.125 0.095- 38 2.39 34 2.39 35 2.44
4 0.187 0.001 0.095- 33 2.39 45 2.39 34 2.43
5 0.934 0.125 0.998- 40 2.39 36 2.39 33 2.44
6 0.686 1.000 0.997- 35 2.39 47 2.39 36 2.44
7 0.935 0.125 0.096- 36 2.40 40 2.40 33 2.45
8 0.682 0.001 0.095- 35 2.39 47 2.39 36 2.44
9 0.435 0.375 0.997- 42 2.39 38 2.40 39 2.44
10 0.184 0.250 0.997- 33 2.39 37 2.40 38 2.44
11 0.434 0.376 0.095- 42 2.39 38 2.39 39 2.44
12 0.186 0.250 0.095- 33 2.38 37 2.38 38 2.43
13 0.934 0.375 0.998- 40 2.39 44 2.39 37 2.44
14 0.686 0.250 0.997- 39 2.39 35 2.39 40 2.44
15 0.935 0.375 0.096- 40 2.40 44 2.40 37 2.45
16 0.682 0.250 0.095- 35 2.39 39 2.39 40 2.43
17 0.435 0.625 0.996- 42 2.40 46 2.40 43 2.45
18 0.183 0.500 0.997- 37 2.39 41 2.40 42 2.44
19 0.434 0.625 0.094- 42 2.38 46 2.39 43 2.42
20 0.186 0.499 0.096- 37 2.39 41 2.39 42 2.44
21 0.934 0.625 0.998- 44 2.39 48 2.39 41 2.44
22 0.686 0.500 0.997- 39 2.39 43 2.39 44 2.45
23 0.935 0.625 0.096- 48 2.39 44 2.39 41 2.44
24 0.683 0.499 0.096- 39 2.39 43 2.40 44 2.44
25 0.435 0.875 0.997- 34 2.39 46 2.39 47 2.45
26 0.182 0.750 0.997- 45 2.39 41 2.40 46 2.44
27 0.434 0.875 0.095- 34 2.38 46 2.38 47 2.43
28 0.186 0.750 0.096- 45 2.39 41 2.40 46 2.45
29 0.934 0.875 0.998- 48 2.39 36 2.39 45 2.44
30 0.686 0.750 0.997- 47 2.39 43 2.39 48 2.45
31 0.935 0.875 0.096- 48 2.39 36 2.39 45 2.44
32 0.683 0.750 0.096- 47 2.40 43 2.40 48 2.44
33 0.100 0.125 0.047- 12 2.38 4 2.39 2 2.39 10 2.39 5 2.44 7 2.45 37 3.04 45 3.05
34 0.349 1.000 0.046- 27 2.38 3 2.39 25 2.39 1 2.39 4 2.43 2 2.44 46 3.04 38 3.05
35 0.599 0.125 0.046- 16 2.39 8 2.39 6 2.39 14 2.39 3 2.44 1 2.44 47 3.04 39 3.05
36 0.849 1.000 0.047- 29 2.39 5 2.39 31 2.39 7 2.40 8 2.44 6 2.44 48 3.04 40 3.05
37 0.099 0.375 0.047- 12 2.38 20 2.39 18 2.39 10 2.40 13 2.44 15 2.45 33 3.04 41 3.05
38 0.349 0.250 0.046- 11 2.39 3 2.39 1 2.40 9 2.40 12 2.43 10 2.44 42 3.05 34 3.05
39 0.599 0.375 0.046- 16 2.39 22 2.39 14 2.39 24 2.39 11 2.44 9 2.44 43 3.05 35 3.05
40 0.849 0.250 0.047- 5 2.39 13 2.39 15 2.40 7 2.40 16 2.43 14 2.44 36 3.05 44 3.05
41 0.099 0.625 0.047- 20 2.39 28 2.40 26 2.40 18 2.40 21 2.44 23 2.44 45 3.05 37 3.05
42 0.349 0.500 0.046- 19 2.38 11 2.39 9 2.39 17 2.40 18 2.44 20 2.44 38 3.05 46 3.05
43 0.599 0.625 0.046- 30 2.39 22 2.39 24 2.40 32 2.40 19 2.42 17 2.45 47 3.04 39 3.05
44 0.849 0.500 0.047- 21 2.39 23 2.39 13 2.39 15 2.40 24 2.44 22 2.45 48 3.04 40 3.05
45 0.099 0.875 0.047- 4 2.39 26 2.39 28 2.39 2 2.40 29 2.44 31 2.44 41 3.05 33 3.05
46 0.349 0.750 0.046- 27 2.38 19 2.39 25 2.39 17 2.40 26 2.44 28 2.45 34 3.04 42 3.05
47 0.599 0.875 0.046- 30 2.39 8 2.39 6 2.39 32 2.40 27 2.43 25 2.45 35 3.04 43 3.04
48 0.849 0.750 0.047- 21 2.39 23 2.39 29 2.39 31 2.39 32 2.44 30 2.45 44 3.04 36 3.04
LATTYP: Found a simple orthorhombic cell.
ALAT = 11.3326000000
B/A-ratio = 1.0747489543
C/A-ratio = 2.8234562236
Lattice vectors:
A1 = ( 11.3326000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 12.1797000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 31.9971000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4416.4851
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 31.997100000 0.000000000 0.000000000 0.031252832
length of vectors
11.332600000 12.179700000 31.997100000 0.088241004 0.082103829 0.031252832
position of ions in fractional coordinates (direct lattice)
0.434448070 0.125047810 0.996673110
0.183348320 0.000020610 0.997387200
0.434819800 0.124595050 0.094949560
0.186518650 0.000518100 0.095494250
0.933922520 0.125065480 0.998080100
0.686061270 0.999625510 0.997216770
0.934860190 0.125004650 0.096391720
0.682397320 0.000664440 0.095366560
0.434624820 0.374947250 0.996625420
0.183745300 0.249965260 0.997391080
0.434487290 0.375628110 0.094843400
0.186194410 0.249718520 0.095338470
0.934069470 0.374834020 0.998034720
0.686303330 0.250236320 0.997192480
0.934797460 0.374976470 0.096387280
0.682278600 0.249660360 0.095108060
0.434839930 0.624721870 0.996461210
0.182914330 0.499891930 0.997396740
0.433964520 0.625035970 0.094379390
0.186302780 0.499444660 0.095708510
0.934484470 0.625111330 0.998100470
0.685742690 0.500271090 0.997288480
0.934711270 0.625075070 0.096419800
0.682922120 0.499225720 0.095676820
0.434756760 0.875248340 0.996505590
0.182373610 0.750012730 0.997416760
0.434118040 0.874508320 0.094550120
0.186428890 0.750115690 0.095962730
0.934272590 0.874949980 0.998118230
0.685710010 0.749882740 0.997385530
0.934775270 0.874932910 0.096461320
0.683046670 0.750320650 0.095921260
0.099520090 0.125068390 0.046848210
0.349373590 0.999814350 0.045873500
0.599122670 0.124916110 0.045773940
0.849029460 0.999844160 0.047289810
0.099446280 0.374826010 0.046940040
0.349469820 0.249947170 0.046094380
0.599251030 0.375011530 0.045929090
0.848943350 0.250030180 0.047211130
0.099016340 0.624975210 0.047185790
0.349299660 0.499959530 0.045761560
0.599181240 0.625018530 0.046276370
0.849300430 0.500237640 0.047206130
0.099231560 0.874990030 0.047106330
0.348828310 0.750153100 0.045575410
0.599231860 0.874979850 0.046104470
0.849412440 0.749847720 0.047286890
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.029413668 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.027367943 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.031252832 0.000000000 0.000000000 1.000000000
Length of vectors
0.029413668 0.027367943 0.031252832
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.333333 -0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.029414 0.000000 0.000000 2.000000
0.000000 0.027368 0.000000 2.000000
0.029414 0.027368 0.000000 2.000000
0.029414 -0.027368 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 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 = 806400
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 83568
dimension x,y,z NGX = 64 NGY = 70 NGZ = 180
dimension x,y,z NGXF= 128 NGYF= 140 NGZF= 360
support grid NGXF= 256 NGYF= 280 NGZF= 720
ions per type = 32 16
NGX,Y,Z is equivalent to a cutoff of 9.39, 9.55, 9.35 a.u.
NGXF,Y,Z is equivalent to a cutoff of 18.78, 19.11, 18.70 a.u.
SYSTEM = Layer_conf1_W_B_initial
POSCAR = Layer_conf1_W_B_initial
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 = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 520.0 eV 38.22 Ry 6.18 a.u. 21.07 22.65 59.49*2*pi/ulx,y,z
ENINI = 520.0 initial cutoff
ENAUG = 373.4 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 = 0.13E+47 mass= -0.293E-26a.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 = 32.07183.85
Ionic Valenz
ZVAL = 6.00 14.00
Atomic Wigner-Seitz radii
RWIGS = 1.02 1.30
virtual crystal weights
VCA = 1.00 1.00
NELECT = 416.0000 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 = 0.98E-09 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 92.01 620.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.744870 1.407600 7.548934 0.554831
Thomas-Fermi vector in A = 1.840323
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
non-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 48
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 : 520.00
volume of cell : 4416.49
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 31.997100000 0.000000000 0.000000000 0.031252832
length of vectors
11.332600000 12.179700000 31.997100000 0.088241004 0.082103829 0.031252832
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.02941367 0.00000000 0.00000000 0.222
0.00000000 0.02736794 0.00000000 0.222
0.02941367 0.02736794 0.00000000 0.222
0.02941367 -0.02736794 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.33333333 -0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.43444807 0.12504781 0.99667311
0.18334832 0.00002061 0.99738720
0.43481980 0.12459505 0.09494956
0.18651865 0.00051810 0.09549425
0.93392252 0.12506548 0.99808010
0.68606127 0.99962551 0.99721677
0.93486019 0.12500465 0.09639172
0.68239732 0.00066444 0.09536656
0.43462482 0.37494725 0.99662542
0.18374530 0.24996526 0.99739108
0.43448729 0.37562811 0.09484340
0.18619441 0.24971852 0.09533847
0.93406947 0.37483402 0.99803472
0.68630333 0.25023632 0.99719248
0.93479746 0.37497647 0.09638728
0.68227860 0.24966036 0.09510806
0.43483993 0.62472187 0.99646121
0.18291433 0.49989193 0.99739674
0.43396452 0.62503597 0.09437939
0.18630278 0.49944466 0.09570851
0.93448447 0.62511133 0.99810047
0.68574269 0.50027109 0.99728848
0.93471127 0.62507507 0.09641980
0.68292212 0.49922572 0.09567682
0.43475676 0.87524834 0.99650559
0.18237361 0.75001273 0.99741676
0.43411804 0.87450832 0.09455012
0.18642889 0.75011569 0.09596273
0.93427259 0.87494998 0.99811823
0.68571001 0.74988274 0.99738553
0.93477527 0.87493291 0.09646132
0.68304667 0.75032065 0.09592126
0.09952009 0.12506839 0.04684821
0.34937359 0.99981435 0.04587350
0.59912267 0.12491611 0.04577394
0.84902946 0.99984416 0.04728981
0.09944628 0.37482601 0.04694004
0.34946982 0.24994717 0.04609438
0.59925103 0.37501153 0.04592909
0.84894335 0.25003018 0.04721113
0.09901634 0.62497521 0.04718579
0.34929966 0.49995953 0.04576156
0.59918124 0.62501853 0.04627637
0.84930043 0.50023764 0.04720613
0.09923156 0.87499003 0.04710633
0.34882831 0.75015310 0.04557541
0.59923186 0.87497985 0.04610447
0.84941244 0.74984772 0.04728689
position of ions in cartesian coordinates (Angst):
4.92342620 1.52304481 31.89064917
2.07781317 0.00025102 31.91349798
4.92763887 1.51753033 3.03811057
2.11374125 0.00631030 3.05553907
10.58377035 1.52326003 31.93566877
7.77485795 12.17513882 31.90804471
10.59439659 1.52251914 3.08425550
7.73333587 0.00809268 3.05145336
4.92542924 4.56674502 31.88912323
2.08231199 3.04450188 31.91362213
4.92387066 4.57503769 3.03471375
2.11006677 3.04149666 3.05055456
10.58543568 4.56536591 31.93421674
7.77760112 3.04780331 31.90726750
10.59368570 4.56710091 3.08411344
7.73199046 3.04078829 3.04318211
4.92786699 7.60892496 31.88386898
2.07289494 6.08853374 31.91380323
4.91794632 7.61275060 3.01986678
2.11129488 6.08308613 3.06239477
10.59013870 7.61366847 31.93632055
7.77124761 6.09315179 31.91033922
10.59270894 7.61322683 3.08515398
7.73928322 6.08041950 3.06138078
4.92692446 10.66026221 31.88528901
2.06676717 9.13493005 31.91444381
4.91968610 10.65124899 3.02532964
2.11272404 9.13618407 3.07052907
10.58773755 10.65662827 31.93688882
7.77087726 9.13334681 31.91344454
10.59343422 10.65642036 3.08648250
7.74069469 9.13868042 3.06920215
1.12782137 1.52329547 1.49900686
3.95931115 12.17743884 1.46781897
6.78961757 1.52144074 1.46463334
9.62171126 12.17780192 1.51313678
1.12698491 4.56526835 1.50194515
3.96040168 3.04428155 1.47488649
6.79107222 4.56752793 1.46959769
9.62073541 3.04529258 1.51061925
1.12211257 7.61201057 1.50980844
3.95847333 6.08935709 1.46423721
6.79028132 7.61253819 1.48070964
9.62478205 6.09274438 1.51045926
1.12455158 10.65711607 1.50726595
3.95313171 9.13663971 1.45828095
6.79085498 10.65699208 1.47520934
9.62605142 9.13292028 1.51304335
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 118829
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 118984
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 118889
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 118910
k-point 5 : 0.3333-0.3333 0.0000 plane waves: 118910
maximum and minimum number of plane-waves per node : 14924 14797
maximum number of plane-waves: 118984
maximum index in each direction:
IXMAX= 21 IYMAX= 22 IZMAX= 59
IXMIN= -21 IYMIN= -22 IZMIN= -59
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 90 to avoid them
WARNING: aliasing errors must be expected set NGY to 90 to avoid them
WARNING: aliasing errors must be expected set NGZ to 240 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 128754. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 32855. kBytes
fftplans : 17821. kBytes
grid : 9708. kBytes
one-center: 93. kBytes
wavefun : 38277. kBytes
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 416.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 686 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.108
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3056
total energy-change (2. order) : 0.3932369E+04 (-0.1936275E+05)
number of electron 416.0000000 magnetization
augmentation part 416.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.67372236
Ewald energy TEWEN = 201090.94693779
-Hartree energ DENC = -233298.02955465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1322.39707533
PAW double counting = 30374.90730601 -29912.70044702
entropy T*S EENTRO = -0.04532651
eigenvalues EBANDS = -4686.29021030
atomic energy EATOM = 38707.50970224
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3932.36920526 eV
energy without entropy = 3932.41453176 energy(sigma->0) = 3932.39186851
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823
(the norm of the test charge is 1.0000)
1 -96.3266 2 -96.3268 3 -96.3442 4 -96.3497 5 -96.3353
6 -96.3326 7 -96.3158 8 -96.3472 9 -96.3221 10 -96.3291
11 -96.3524 12 -96.3655 13 -96.3339 14 -96.3358 15 -96.3180
16 -96.3598 17 -96.3110 18 -96.3245 19 -96.3770 20 -96.3349
21 -96.3425 22 -96.3298 23 -96.3342 24 -96.3276 25 -96.3197
26 -96.3305 27 -96.3683 28 -96.3207 29 -96.3371 30 -96.3301
31 -96.3247 32 -96.3151 33 -73.6331 34 -73.6379 35 -73.6391
36 -73.6282 37 -73.6314 38 -73.6341 39 -73.6365 40 -73.6307
41 -73.6269 42 -73.6369 43 -73.6287 44 -73.6279 45 -73.6281
46 -73.6336 47 -73.6327 48 -73.6300
E-fermi : 9.3153 XC(G=0): -2.4984 alpha+bet : -2.5294
Fermi energy: 9.3153176924
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -68.9984 2.00000
2 -68.1355 2.00000
3 -67.5085 2.00000
4 -66.8657 2.00000
5 -66.0016 2.00000
6 -65.2391 2.00000
7 -65.0762 2.00000
8 -64.3430 2.00000
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14 -60.8200 2.00000
15 -59.7830 2.00000
16 -57.9410 2.00000
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19 -36.0117 2.00000
20 -35.9035 2.00000
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22 -35.6089 2.00000
23 -35.5165 2.00000
24 -35.3575 2.00000
25 -35.2243 2.00000
26 -35.0966 2.00000
27 -34.9646 2.00000
28 -34.9044 2.00000
29 -34.7975 2.00000
30 -34.6904 2.00000
31 -34.6435 2.00000
32 -34.6180 2.00000
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34 -34.4000 2.00000
35 -34.2061 2.00000
36 -34.0731 2.00000
37 -33.9996 2.00000
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42 -33.4867 2.00000
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60 -31.4323 2.00000
61 -31.1584 2.00000
62 -30.9082 2.00000
63 -30.6826 2.00000
64 -30.2105 2.00000
65 -11.7038 2.00000
66 -11.5600 2.00000
67 -10.8679 2.00000
68 -10.3909 2.00000
69 -10.1274 2.00000
70 -9.9870 2.00000
71 -9.7079 2.00000
72 -9.5468 2.00000
73 -9.1990 2.00000
74 -8.8125 2.00000
75 -8.6210 2.00000
76 -8.3992 2.00000
77 -8.1917 2.00000
78 -8.1077 2.00000
79 -7.8566 2.00000
80 -7.4019 2.00000
81 -7.2749 2.00000
82 -7.1534 2.00000
83 -7.0099 2.00000
84 -6.7459 2.00000
85 -6.5850 2.00000
86 -6.1557 2.00000
87 -5.8822 2.00000
88 -5.7259 2.00000
89 -5.5132 2.00000
90 -5.2380 2.00000
91 -4.9217 2.00000
92 -4.5524 2.00000
93 -4.2403 2.00000
94 -3.9038 2.00000
95 -3.6814 2.00000
96 -3.2531 2.00000
97 -3.1163 2.00000
98 -3.0606 2.00000
99 -2.5513 2.00000
100 -2.2939 2.00000
101 -2.0357 2.00000
102 -1.9654 2.00000
103 -1.6148 2.00000
104 -1.4661 2.00000
105 -1.2398 2.00000
106 -1.0191 2.00000
107 -0.7989 2.00000
108 -0.6635 2.00000
109 -0.4427 2.00000
110 -0.1936 2.00000
111 -0.0556 2.00000
112 0.1946 2.00000
113 0.3857 2.00000
114 0.6314 2.00000
115 0.8512 2.00000
116 0.9815 2.00000
117 1.2833 2.00000
118 1.3221 2.00000
119 1.5681 2.00000
120 1.6276 2.00000
121 1.8220 2.00000
122 2.0041 2.00000
123 2.1436 2.00000
124 2.3439 2.00000
125 2.4282 2.00000
126 2.6020 2.00000
127 2.7124 2.00000
128 2.9002 2.00000
129 3.0644 2.00000
130 3.2666 2.00000
131 3.3960 2.00000
132 3.5296 2.00000
133 3.7225 2.00000
134 3.7734 2.00000
135 4.0052 2.00000
136 4.1542 2.00000
137 4.2386 2.00000
138 4.2846 2.00000
139 4.3814 2.00000
140 4.4802 2.00000
141 4.5024 2.00000
142 4.5727 2.00000
143 4.7273 2.00000
144 4.8540 2.00000
145 4.9826 2.00000
146 5.0423 2.00000
147 5.1064 2.00000
148 5.1633 2.00000
149 5.2725 2.00000
150 5.4436 2.00000
151 5.4837 2.00000
152 5.5818 2.00000
153 5.6167 2.00000
154 5.7127 2.00000
155 5.7765 2.00000
156 5.8386 2.00000
157 5.9030 2.00000
158 5.9622 2.00000
159 6.0331 2.00000
160 6.1342 2.00000
161 6.1672 2.00000
162 6.2131 2.00000
163 6.3035 2.00000
164 6.3290 2.00000
165 6.3891 2.00000
166 6.4635 2.00000
167 6.5329 2.00000
168 6.6080 2.00000
169 6.6885 2.00000
170 6.7585 2.00000
171 6.8375 2.00000
172 6.8910 2.00000
173 6.9591 2.00000
174 7.0041 2.00000
175 7.0532 2.00000
176 7.1953 2.00000
177 7.2431 2.00000
178 7.2697 2.00000
179 7.3675 2.00000
180 7.4108 2.00000
181 7.4250 2.00000
182 7.5484 2.00000
183 7.5699 2.00000
184 7.6899 2.00000
185 7.7147 2.00000
186 7.8130 2.00000
187 7.8757 2.00000
188 7.9407 2.00000
189 7.9840 2.00000
190 8.0614 2.00000
191 8.0979 2.00000
192 8.2520 2.00000
193 8.2682 2.00000
194 8.3484 2.00000
195 8.4023 2.00000
196 8.4370 2.00000
197 8.5193 2.00000
198 8.6174 2.00000
199 8.6705 2.00000
200 8.7611 2.00000
201 8.8630 2.00000
202 8.9081 2.00000
203 8.9681 2.00000
204 9.0448 2.00000
205 9.0882 2.00000
206 9.1735 1.99994
207 9.2210 1.99239
208 9.2738 1.75993
209 9.3521 0.29772
210 9.3875 0.04106
211 9.4718 0.00001
212 9.5559 0.00000
213 9.6156 0.00000
214 9.6357 0.00000
215 9.7211 0.00000
216 9.8061 0.00000
217 9.8716 0.00000
218 9.9647 0.00000
219 9.9819 0.00000
220 10.0269 0.00000
221 10.1052 0.00000
222 10.1960 0.00000
223 10.3280 0.00000
224 10.3819 0.00000
225 10.4649 0.00000
226 10.5060 0.00000
227 10.5840 0.00000
228 10.6564 0.00000
229 10.6763 0.00000
230 10.7672 0.00000
231 10.8817 0.00000
232 10.9712 0.00000
233 11.0901 0.00000
234 11.1137 0.00000
235 11.2161 0.00000
236 11.2804 0.00000
237 11.4151 0.00000
238 11.4309 0.00000
239 11.5817 0.00000
240 11.6191 0.00000
241 11.6730 0.00000
242 11.7825 0.00000
243 11.9049 0.00000
244 11.9865 0.00000
245 12.0729 0.00000
246 12.1556 0.00000
247 12.2274 0.00000
248 12.3911 0.00000
249 12.4720 0.00000
250 12.5515 0.00000
251 12.5976 0.00000
252 12.8873 0.00000
253 12.9958 0.00000
254 13.1904 0.00000
255 13.4793 0.00000
256 13.7144 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -69.4411 2.00000
2 -68.3272 2.00000
3 -67.5806 2.00000
4 -66.7503 2.00000
5 -65.9027 2.00000
6 -65.5528 2.00000
7 -64.7747 2.00000
8 -64.4353 2.00000
9 -63.6578 2.00000
10 -62.8217 2.00000
11 -62.2919 2.00000
12 -61.8480 2.00000
13 -60.6939 2.00000
14 -59.9590 2.00000
15 -59.5220 2.00000
16 -59.0902 2.00000
17 -36.7911 2.00000
18 -36.4682 2.00000
19 -36.4275 2.00000
20 -36.0038 2.00000
21 -35.9266 2.00000
22 -35.7257 2.00000
23 -35.4601 2.00000
24 -35.2115 2.00000
25 -35.0870 2.00000
26 -34.9340 2.00000
27 -34.8803 2.00000
28 -34.7992 2.00000
29 -34.6441 2.00000
30 -34.5579 2.00000
31 -34.5321 2.00000
32 -34.4068 2.00000
33 -34.2632 2.00000
34 -34.2124 2.00000
35 -34.0466 2.00000
36 -33.9696 2.00000
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38 -33.8452 2.00000
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40 -33.6212 2.00000
41 -33.5516 2.00000
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43 -33.3950 2.00000
44 -33.3168 2.00000
45 -33.1643 2.00000
46 -33.1470 2.00000
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48 -32.9253 2.00000
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50 -32.7231 2.00000
51 -32.6112 2.00000
52 -32.5434 2.00000
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55 -32.1505 2.00000
56 -32.0333 2.00000
57 -31.8893 2.00000
58 -31.7762 2.00000
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60 -31.5535 2.00000
61 -31.2303 2.00000
62 -31.0546 2.00000
63 -30.6883 2.00000
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65 -11.4378 2.00000
66 -11.0531 2.00000
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69 -10.2015 2.00000
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98 -2.7248 2.00000
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100 -2.3038 2.00000
101 -1.9198 2.00000
102 -1.7798 2.00000
103 -1.7140 2.00000
104 -1.4158 2.00000
105 -1.2456 2.00000
106 -1.0886 2.00000
107 -0.7590 2.00000
108 -0.4992 2.00000
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202 8.9087 2.00000
203 8.9406 2.00000
204 9.0469 2.00000
205 9.1113 2.00000
206 9.1737 1.99994
207 9.2636 1.85637
208 9.2901 1.52369
209 9.3484 0.34888
210 9.4337 0.00081
211 9.4526 0.00010
212 9.6275 0.00000
213 9.6519 0.00000
214 9.7321 0.00000
215 9.7715 0.00000
216 9.9119 0.00000
217 9.9542 0.00000
218 10.0144 0.00000
219 10.1010 0.00000
220 10.1394 0.00000
221 10.2235 0.00000
222 10.2553 0.00000
223 10.3643 0.00000
224 10.4372 0.00000
225 10.4577 0.00000
226 10.5430 0.00000
227 10.6641 0.00000
228 10.7107 0.00000
229 10.7963 0.00000
230 10.8499 0.00000
231 10.9221 0.00000
232 10.9841 0.00000
233 11.0882 0.00000
234 11.1095 0.00000
235 11.2067 0.00000
236 11.2917 0.00000
237 11.3925 0.00000
238 11.4658 0.00000
239 11.5777 0.00000
240 11.6390 0.00000
241 11.7084 0.00000
242 11.7909 0.00000
243 12.0064 0.00000
244 12.0631 0.00000
245 12.1475 0.00000
246 12.2293 0.00000
247 12.3900 0.00000
248 12.4253 0.00000
249 12.5354 0.00000
250 12.6581 0.00000
251 12.7835 0.00000
252 13.0308 0.00000
253 13.1019 0.00000
254 13.2108 0.00000
255 13.4742 0.00000
256 13.5251 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
42.577 48.902 -0.000 0.088 -0.005 -0.000 0.118 -0.007
48.902 56.168 -0.000 0.100 -0.006 -0.000 0.135 -0.008
-0.000 -0.000 8.731 -0.000 0.000 11.827 -0.000 0.000
0.088 0.100 -0.000 8.736 -0.001 -0.000 11.832 -0.002
-0.005 -0.006 0.000 -0.001 8.731 0.000 -0.002 11.827
-0.000 -0.000 11.827 -0.000 0.000 16.038 -0.000 0.000
0.118 0.135 -0.000 11.832 -0.002 -0.000 16.046 -0.002
-0.007 -0.008 0.000 -0.002 11.827 0.000 -0.002 16.038
total augmentation occupancy for first ion, spin component: 1
2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 1.333 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 1.333 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 1.333 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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) -14.91998
E6 (eV) : -8.2063
E8 (eV) : -6.7137
% E8 : 45.00
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 520.00
volume of cell : 4416.49
direct lattice vectors reciprocal lattice vectors
11.332600000 0.000000000 0.000000000 0.088241004 0.000000000 0.000000000
0.000000000 12.179700000 0.000000000 0.000000000 0.082103829 0.000000000
0.000000000 0.000000000 31.997100000 0.000000000 0.000000000 0.031252832
length of vectors
11.332600000 12.179700000 31.997100000 0.088241004 0.082103829 0.031252832
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.472E+01 0.127E+01 0.611E+03 0.727E+01 0.572E+00 -.104E+04 0.365E+00 -.699E+00 -.240E+01 -.153E+01 -.780E+00 0.407E+03
0.800E+01 0.165E+01 0.609E+03 0.314E+01 -.824E+00 -.104E+04 -.128E+01 -.676E+00 -.238E+01 -.627E+01 0.309E+00 0.402E+03
-.705E+01 0.236E+00 -.601E+03 0.883E+01 -.277E-01 0.103E+04 0.528E+00 -.160E+00 0.151E+01 -.894E+00 -.203E+00 -.402E+03
-.667E+01 -.576E+00 -.606E+03 0.110E+02 -.886E-01 0.103E+04 -.458E+00 0.424E+00 0.285E+01 -.160E+01 0.373E+00 -.404E+03
-.128E+02 0.120E+02 0.605E+03 0.896E+01 -.643E+00 -.103E+04 0.240E+01 -.240E+01 -.295E+01 0.139E+01 -.643E+01 0.398E+03
-.110E+02 -.909E+00 0.611E+03 0.135E+02 -.785E+00 -.104E+04 -.397E-01 0.355E+00 -.335E+01 -.525E+00 0.964E+00 0.403E+03
-.673E+01 0.708E+00 -.608E+03 0.887E+01 0.317E+00 0.104E+04 0.833E+00 -.405E+00 0.227E+01 -.143E+01 -.550E+00 -.410E+03
-.396E+01 -.149E+01 -.605E+03 0.525E+01 -.345E-01 0.103E+04 0.133E+01 0.296E-02 0.253E+01 -.151E+01 0.150E+01 -.404E+03
-.602E+01 0.350E+01 0.609E+03 0.775E+01 -.647E+00 -.104E+04 0.115E+01 -.882E+00 -.169E+01 -.159E+01 -.159E+01 0.408E+03
-.298E+01 0.608E+00 0.609E+03 0.410E+01 0.391E+00 -.104E+04 0.831E+00 0.346E+00 -.290E+01 -.976E+00 -.153E+01 0.403E+03
-.657E+01 0.147E+01 -.600E+03 0.886E+01 0.728E-01 0.103E+04 0.719E+00 0.146E+00 0.897E+00 -.158E+01 -.154E+01 -.401E+03
-.968E+01 0.566E+00 -.605E+03 0.109E+02 0.182E+00 0.103E+04 0.873E+00 -.119E+00 0.222E+01 -.605E+00 -.580E+00 -.403E+03
-.684E+01 0.117E+01 0.603E+03 0.893E+01 0.439E+00 -.103E+04 0.555E+00 -.108E-01 -.200E+01 -.121E+01 -.171E+01 0.399E+03
-.927E+01 0.289E+01 0.607E+03 0.128E+02 0.105E+00 -.104E+04 -.254E-01 -.798E+00 -.165E+01 -.169E+01 -.185E+01 0.405E+03
-.582E+01 0.469E+01 -.608E+03 0.844E+01 -.430E+00 0.104E+04 0.163E+00 -.751E+00 0.155E+01 -.111E+01 -.256E+01 -.409E+03
-.256E+01 -.372E-01 -.605E+03 0.537E+01 0.180E-01 0.103E+04 0.238E+00 0.367E+00 0.318E+01 -.194E+01 -.822E+00 -.402E+03
-.720E+01 -.895E-01 0.612E+03 0.910E+01 0.494E+00 -.104E+04 0.922E+00 0.282E+00 -.225E+01 -.129E+01 -.446E+00 0.408E+03
-.895E+00 0.736E+00 0.606E+03 0.346E+01 0.111E+01 -.103E+04 -.177E+00 -.559E+00 -.180E+01 -.896E+00 -.107E+01 0.403E+03
-.367E+01 -.419E+01 -.600E+03 0.777E+01 0.102E+01 0.102E+04 -.560E-01 0.164E+01 0.199E+01 -.255E+01 0.827E+00 -.397E+03
-.922E+01 0.442E+00 -.607E+03 0.121E+02 0.305E+00 0.104E+04 -.103E+00 -.989E-02 0.211E+01 -.976E+00 -.539E+00 -.404E+03
-.598E+01 -.152E+01 0.603E+03 0.842E+01 -.123E+00 -.103E+04 0.183E+00 0.345E+00 -.173E+01 -.112E+01 0.124E+01 0.399E+03
-.996E+01 -.157E+01 0.608E+03 0.131E+02 0.115E+01 -.104E+04 0.338E+00 0.704E+00 -.244E+01 -.182E+01 -.466E+00 0.403E+03
-.784E+01 0.786E+00 -.610E+03 0.799E+01 -.821E+00 0.104E+04 0.392E+00 -.722E+00 0.229E+01 0.401E+00 0.843E+00 -.409E+03
-.661E+00 0.240E+01 -.607E+03 0.515E+01 0.120E+00 0.104E+04 -.119E+00 -.625E-01 0.282E+01 -.262E+01 -.205E+01 -.405E+03
-.664E+01 -.300E+01 0.611E+03 0.907E+01 -.496E+00 -.105E+04 0.437E+00 0.447E+00 -.165E+01 -.140E+01 0.255E+01 0.408E+03
0.936E-01 -.123E+01 0.610E+03 0.323E+01 -.690E+00 -.104E+04 0.711E-01 0.554E-01 -.278E+01 -.232E+01 0.191E+01 0.402E+03
-.405E+01 -.108E+01 -.603E+03 0.862E+01 -.992E+00 0.103E+04 -.284E+00 0.187E+00 0.275E+01 -.237E+01 0.168E+01 -.398E+03
-.106E+02 -.595E+00 -.609E+03 0.127E+02 -.346E+00 0.104E+04 0.673E+00 0.145E+00 0.227E+01 -.123E+01 0.660E+00 -.405E+03
-.922E+01 -.132E+02 0.607E+03 0.845E+01 0.355E+00 -.103E+04 0.627E+00 0.314E+01 -.321E+01 0.887E+00 0.709E+01 0.397E+03
-.114E+02 -.103E+01 0.605E+03 0.131E+02 -.553E+00 -.103E+04 0.100E+01 -.109E+00 -.110E+01 -.108E+01 0.151E+01 0.403E+03
-.590E+01 -.190E+01 -.609E+03 0.826E+01 0.925E+00 0.104E+04 0.540E-01 -.370E+00 0.208E+01 -.917E+00 0.136E+01 -.410E+03
-.197E+01 -.245E+01 -.607E+03 0.455E+01 -.738E-01 0.104E+04 0.765E-01 0.752E+00 0.200E+01 -.138E+01 0.163E+01 -.406E+03
0.117E+02 0.581E+01 0.237E+01 -.224E+02 -.116E+01 0.115E+02 -.723E-01 0.544E+00 -.103E+01 0.643E+01 -.501E+01 -.143E+02
0.377E+01 -.367E+01 0.123E+02 -.175E+02 0.756E+00 -.267E+02 0.377E+00 -.278E+00 -.186E+01 0.997E+01 0.254E+01 0.125E+02
0.608E+01 0.111E+01 0.159E+02 -.158E+02 -.412E-01 -.333E+02 0.103E+01 -.214E+00 -.871E-01 0.673E+01 -.672E+00 0.160E+02
-.320E+01 -.319E+01 -.797E+01 -.141E+02 0.524E+00 0.335E+02 0.172E+01 0.746E+00 -.667E-01 0.142E+02 0.236E+01 -.253E+02
0.357E+01 0.235E+01 -.498E+01 -.206E+02 0.118E+01 0.162E+02 0.829E+00 -.233E+00 0.151E+00 0.125E+02 -.320E+01 -.109E+02
0.237E+01 0.184E+01 0.789E+01 -.157E+02 0.469E+00 -.158E+02 0.304E+00 -.488E+00 0.144E+01 0.968E+01 -.259E+01 0.723E+01
0.477E+01 0.228E+01 0.111E+02 -.157E+02 0.168E+01 -.247E+02 0.368E+00 -.120E+00 -.194E+00 0.715E+01 -.438E+01 0.125E+02
0.145E+01 0.573E+01 -.149E+02 -.129E+02 0.187E-01 0.317E+02 -.104E+01 0.402E-01 -.883E+00 0.792E+01 -.533E+01 -.165E+02
0.557E+01 0.146E+00 -.127E+02 -.144E+02 -.977E+00 0.286E+02 0.952E+00 -.142E+01 -.794E+00 0.647E+01 0.951E+00 -.155E+02
0.693E+01 0.302E+01 0.179E+02 -.194E+02 0.101E+01 -.331E+02 0.877E+00 -.205E+00 0.821E+00 0.857E+01 -.365E+01 0.146E+02
0.554E+01 -.358E+01 0.592E+01 -.138E+02 0.121E+01 -.747E+01 0.165E+01 0.917E+00 -.599E+00 0.549E+01 0.150E+01 0.125E+01
0.300E+01 0.103E+01 -.810E+01 -.169E+02 -.170E+01 0.287E+02 0.246E+00 -.997E+00 0.632E+00 0.101E+02 -.148E+00 -.193E+02
0.890E+01 -.746E+01 -.595E+01 -.181E+02 0.882E+00 0.248E+02 -.487E-01 0.490E+00 -.744E+00 0.530E+01 0.699E+01 -.193E+02
0.347E+01 -.197E+01 0.202E+02 -.178E+02 -.224E+01 -.423E+02 -.113E+01 -.271E+00 -.117E+00 0.100E+02 0.382E+01 0.205E+02
0.525E+01 -.294E+01 0.107E+02 -.144E+02 -.278E+01 -.159E+02 0.141E+00 0.510E+00 0.233E+00 0.641E+01 0.511E+01 0.494E+01
0.349E+01 -.372E+01 -.100E+02 -.194E+02 0.117E+01 0.315E+02 -.124E+00 0.188E+01 -.379E+00 0.119E+02 0.315E+01 -.210E+02
-----------------------------------------------------------------------------------------------
-.117E+03 -.297E+01 0.776E+02 0.568E-13 0.511E-13 0.639E-13 0.183E+02 0.150E+01 -.445E+01 0.950E+02 0.118E+01 -.762E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.92343 1.52304 31.89065 1.460326 0.368242 -27.108813
2.07781 0.00025 31.91350 3.672611 0.468363 -27.040427
4.92764 1.51753 3.03811 1.495523 -0.148000 28.471382
2.11374 0.00631 3.05554 2.394230 0.139081 27.576494
10.58377 1.52326 31.93567 -0.019039 2.538434 -26.897187
7.77486 12.17514 31.90804 2.015270 -0.369024 -26.682087
10.59440 1.52252 3.08426 1.629603 0.076192 27.437680
7.73334 0.00809 3.05145 1.194774 -0.007748 27.941467
4.92543 4.56675 31.88912 1.356313 0.391621 -27.549782
2.08231 3.04450 31.91362 1.054430 -0.177217 -27.108869
4.92387 4.57504 3.03471 1.511250 0.151350 28.452868
2.11007 3.04150 3.05055 1.569555 0.055733 28.149870
10.58544 4.56537 31.93422 1.518447 -0.106040 -27.441168
7.77760 3.04780 31.90727 1.862844 0.355099 -27.885640
10.59369 4.56710 3.08411 1.750159 0.958680 27.845403
7.73199 3.04079 3.04318 1.190887 -0.468225 27.691764
4.92787 7.60892 31.88387 1.609691 0.246791 -27.035531
2.07289 6.08853 31.91380 1.571473 0.219671 -27.459625
4.91795 7.61275 3.01987 1.569737 -0.695491 28.190675
2.11129 6.08309 3.06239 1.852411 0.203885 27.292447
10.59014 7.61367 31.93632 1.584095 -0.057853 -27.886650
7.77125 6.09315 31.91034 1.747827 -0.179026 -27.250575
10.59271 7.61323 3.08515 1.016433 0.092813 27.990967
7.73928 6.08042 3.06138 1.832191 0.405796 27.349309
4.92692 10.66026 31.88529 1.544740 -0.489434 -27.630770
2.06677 9.13493 31.91444 1.154851 0.050312 -26.772892
4.91969 10.65125 3.02533 1.989267 -0.192701 27.615557
2.11272 9.13618 3.07053 1.637482 -0.129208 27.233051
10.58774 10.65663 31.93689 0.825979 -2.629002 -26.657014
7.77088 9.13335 31.91344 1.628067 -0.182252 -28.130685
10.59343 10.65642 3.08648 1.584353 0.022204 27.857620
7.74069 9.13868 3.06920 1.357403 -0.127466 27.526458
1.12782 1.52330 1.49901 -4.241431 0.191036 -1.389178
3.95931 12.17744 1.46782 -3.322866 -0.641671 -3.695237
6.78962 1.52144 1.46463 -1.926656 0.184912 -1.469429
9.62171 12.17780 1.51314 -1.247373 0.443849 0.209274
1.12698 4.56527 1.50195 -3.635186 0.106222 0.500804
3.96040 3.04428 1.47489 -3.288249 -0.757270 0.827792
6.79107 4.56753 1.46960 -3.382541 -0.526914 -1.255555
9.62074 3.04529 1.51062 -4.466596 0.467071 -0.449845
1.12211 7.61201 1.50981 -1.326971 -1.296420 -0.301423
3.95847 6.08936 1.46424 -2.923899 0.181475 0.242096
6.79028 7.61254 1.48071 -1.034293 0.054582 -0.841423
9.62478 6.09274 1.51046 -3.495487 -1.816218 2.037300
1.12455 10.65712 1.50727 -3.886607 0.905991 -1.106285
3.95313 9.13664 1.45828 -5.373229 -0.653496 -1.586681
6.79085 10.65699 1.47521 -2.543769 -0.103145 0.021045
9.62605 9.13292 1.51304 -4.068030 2.474417 0.171449
-----------------------------------------------------------------------------------
total drift: -3.923386 -0.298704 -3.066796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 3917.4492249520 eV
energy without entropy= 3917.4945514573 energy(sigma->0) = 3917.47188820
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.2 %
volume of typ 2: 3.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.401 0.421 0.063 0.886
2 0.388 0.419 0.063 0.870
3 0.388 0.416 0.063 0.866
4 0.411 0.435 0.064 0.911
5 0.383 0.405 0.070 0.858
6 0.404 0.417 0.064 0.885
7 0.403 0.416 0.065 0.884
8 0.405 0.410 0.062 0.878
9 0.408 0.424 0.065 0.896
10 0.401 0.426 0.064 0.891
11 0.409 0.426 0.064 0.899
12 0.409 0.428 0.064 0.902
13 0.400 0.421 0.065 0.886
14 0.407 0.430 0.064 0.901
15 0.405 0.418 0.066 0.889
16 0.402 0.408 0.065 0.875
17 0.407 0.422 0.065 0.894
18 0.403 0.419 0.066 0.887
19 0.396 0.428 0.064 0.888
20 0.391 0.423 0.064 0.878
21 0.397 0.420 0.065 0.882
22 0.408 0.420 0.065 0.894
23 0.412 0.422 0.063 0.897
24 0.400 0.432 0.067 0.899
25 0.412 0.421 0.064 0.897
26 0.391 0.428 0.066 0.886
27 0.398 0.420 0.064 0.881
28 0.401 0.413 0.068 0.882
29 0.376 0.407 0.070 0.853
30 0.389 0.421 0.063 0.873
31 0.399 0.430 0.062 0.891
32 0.403 0.433 0.063 0.899
33 2.055 6.051 0.925 9.031
34 2.045 6.041 0.903 8.989
35 2.051 6.048 0.914 9.013
36 2.065 6.042 0.918 9.025
37 2.044 6.044 0.925 9.013
38 2.048 6.043 0.904 8.995
39 2.061 6.035 0.882 8.978
40 2.046 6.046 0.892 8.984
41 2.047 6.040 0.908 8.995
42 2.040 6.045 0.893 8.979
43 2.055 6.044 0.898 8.997
44 2.054 6.045 0.912 9.011
45 2.061 6.054 0.929 9.044
46 2.056 6.048 0.922 9.027
47 2.045 6.042 0.936 9.023
48 2.049 6.047 0.924 9.019
--------------------------------------------------
tot 45.63 110.20 16.66 172.48
total amount of memory used by VASP MPI-rank0 128754. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 32855. kBytes
fftplans : 17821. kBytes
grid : 9708. kBytes
one-center: 93. kBytes
wavefun : 38277. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 229.848
User time (sec): 225.307
System time (sec): 4.541
Elapsed time (sec): 230.845
Maximum memory used (kb): 206836.
Average memory used (kb): N/A
Minor page faults: 56662
Major page faults: 0
Voluntary context switches: 4010