Stage_1/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 14:48:50
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 = 2
NELMIN = 2
EDIFF = 1.0e-06
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 6
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
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
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 = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 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 = 6; NELMIN= 2; 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 = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.293E-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 = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.98E-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
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 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
Broyden mixing: mesh for mixing (old mesh)
NGX = 43 NGY = 45 NGZ =119
(NGX =128 NGY =140 NGZ =360)
gives a total of 230265 points
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
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.3789198E+04 (-0.3678202E+04)
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 = -0.00000000
eigenvalues EBANDS = -8475.53383177
atomic energy EATOM = 38707.50970224
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 143.17091029 eV
energy without entropy = 143.17091029 energy(sigma->0) = 143.17091029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) :-0.5231083E+03 (-0.5200733E+03)
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 = -0.00000000
eigenvalues EBANDS = -8998.64210208
atomic energy EATOM = 38707.50970224
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.93736001 eV
energy without entropy = -379.93736001 energy(sigma->0) = -379.93736001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3024
total energy-change (2. order) :-0.1840710E+02 (-0.1822420E+02)
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 = -0.00000000
eigenvalues EBANDS = -9017.04920317
atomic energy EATOM = 38707.50970224
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.34446111 eV
energy without entropy = -398.34446111 energy(sigma->0) = -398.34446111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.6206778E+00 (-0.6171362E+00)
number of electron 416.0000003 magnetization
augmentation part 36.2835548 magnetization
Broyden mixing:
rms(total) = 0.10819E+02 rms(broyden)= 0.10819E+02
rms(prec ) = 0.10852E+02
weight for this iteration 100.00
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 = -0.00000000
eigenvalues EBANDS = -9017.66988098
atomic energy EATOM = 38707.50970224
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.96513891 eV
energy without entropy = -398.96513891 energy(sigma->0) = -398.96513891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.2032703E+02 (-0.8588845E+01)
number of electron 416.0000003 magnetization
augmentation part 36.2835548 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 333.67372236
Ewald energy TEWEN = 201090.94693779
-Hartree energ DENC = -232924.74177416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1314.61382130
PAW double counting = 41953.72104999 -41547.07002097
entropy T*S EENTRO = -0.00000000
eigenvalues EBANDS = -9307.29154826
atomic energy EATOM = 38707.50970224
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.63810972 eV
energy without entropy = -378.63810972 energy(sigma->0) = -378.63810972
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9698 1.1823
(the norm of the test charge is 1.0000)
1 -95.0820 2 -95.0821 3 -95.0992 4 -95.1015 5 -95.0899
6 -95.0876 7 -95.0757 8 -95.1026 9 -95.0790 10 -95.0841
11 -95.1052 12 -95.1154 13 -95.0885 14 -95.0886 15 -95.0773
16 -95.1115 17 -95.0686 18 -95.0822 19 -95.1213 20 -95.0906
21 -95.0970 22 -95.0858 23 -95.0937 24 -95.0873 25 -95.0772
26 -95.0902 27 -95.1162 28 -95.0819 29 -95.0920 30 -95.0858
31 -95.0849 32 -95.0775 33 -76.3874 34 -76.3790 35 -76.3745
36 -76.4052 37 -76.3942 38 -76.3892 39 -76.3814 40 -76.3991
41 -76.4083 42 -76.3803 43 -76.4043 44 -76.4049 45 -76.4060
46 -76.3889 47 -76.3924 48 -76.3965
E-fermi : -3.8175 XC(G=0): -2.6562 alpha+bet : -2.5294
Fermi energy: -3.8175320367
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -78.2955 2.00000
2 -78.2897 2.00000
3 -78.2878 2.00000
4 -78.2859 2.00000
5 -78.2828 2.00000
6 -78.2799 2.00000
7 -78.2760 2.00000
8 -78.2739 2.00000
9 -78.2731 2.00000
10 -78.2715 2.00000
11 -78.2695 2.00000
12 -78.2658 2.00000
13 -78.2624 2.00000
14 -78.2602 2.00000
15 -78.2563 2.00000
16 -78.2529 2.00000
17 -42.7671 2.00000
18 -42.7670 2.00000
19 -42.7397 2.00000
20 -42.7267 2.00000
21 -42.7256 2.00000
22 -42.6779 2.00000
23 -42.6775 2.00000
24 -42.6279 2.00000
25 -42.6272 2.00000
26 -42.6265 2.00000
27 -42.6257 2.00000
28 -42.5841 2.00000
29 -42.5833 2.00000
30 -42.5683 2.00000
31 -42.5682 2.00000
32 -42.5648 2.00000
33 -42.5431 2.00000
34 -42.5427 2.00000
35 -42.5383 2.00000
36 -42.5362 2.00000
37 -42.5343 2.00000
38 -42.5326 2.00000
39 -42.5300 2.00000
40 -42.5296 2.00000
41 -42.5148 2.00000
42 -42.5126 2.00000
43 -42.5119 2.00000
44 -42.5107 2.00000
45 -42.5066 2.00000
46 -42.5022 2.00000
47 -42.4997 2.00000
48 -42.4944 2.00000
49 -42.4938 2.00000
50 -42.4909 2.00000
51 -42.4891 2.00000
52 -42.4869 2.00000
53 -42.4866 2.00000
54 -42.4855 2.00000
55 -42.4838 2.00000
56 -42.4816 2.00000
57 -42.4811 2.00000
58 -42.4507 2.00000
59 -42.4489 2.00000
60 -42.4229 2.00000
61 -42.4008 2.00000
62 -42.3706 2.00000
63 -42.3688 2.00000
64 -42.3382 2.00000
65 -18.9299 2.00000
66 -18.1106 2.00000
67 -18.1099 2.00000
68 -18.0307 2.00000
69 -18.0296 2.00000
70 -17.3868 2.00000
71 -17.3858 2.00000
72 -17.3836 2.00000
73 -17.3822 2.00000
74 -17.1147 2.00000
75 -16.8738 2.00000
76 -16.8711 2.00000
77 -16.8680 2.00000
78 -16.8039 2.00000
79 -16.8022 2.00000
80 -16.6153 2.00000
81 -16.6078 2.00000
82 -16.6011 2.00000
83 -16.5942 2.00000
84 -16.5922 2.00000
85 -16.5934 2.00000
86 -16.5916 2.00000
87 -16.5874 2.00000
88 -16.5859 2.00000
89 -16.4897 2.00000
90 -16.4888 2.00000
91 -16.3267 2.00000
92 -16.3245 2.00000
93 -16.2906 2.00000
94 -16.2886 2.00000
95 -16.2608 2.00000
96 -16.2588 2.00000
97 -10.7679 2.00000
98 -10.5791 2.00000
99 -10.5784 2.00000
100 -10.5188 2.00000
101 -10.0220 2.00000
102 -10.0216 2.00000
103 -9.7687 2.00000
104 -9.7676 2.00000
105 -9.7479 2.00000
106 -9.7457 2.00000
107 -9.7153 2.00000
108 -9.7126 2.00000
109 -9.6706 2.00000
110 -9.6680 2.00000
111 -9.6588 2.00000
112 -9.6571 2.00000
113 -9.6454 2.00000
114 -9.6422 2.00000
115 -9.5093 2.00000
116 -9.5088 2.00000
117 -9.2321 2.00000
118 -9.2308 2.00000
119 -9.1002 2.00000
120 -8.8625 2.00000
121 -8.8605 2.00000
122 -8.6141 2.00000
123 -8.4762 2.00000
124 -8.4748 2.00000
125 -8.4623 2.00000
126 -8.4616 2.00000
127 -8.4654 2.00000
128 -8.4626 2.00000
129 -8.4572 2.00000
130 -8.4536 2.00000
131 -8.4428 2.00000
132 -8.4409 2.00000
133 -8.4222 2.00000
134 -8.4178 2.00000
135 -8.3794 2.00000
136 -8.3760 2.00000
137 -8.1008 2.00000
138 -8.0992 2.00000
139 -8.0406 2.00000
140 -8.0390 2.00000
141 -7.7812 2.00000
142 -7.7799 2.00000
143 -7.6722 2.00000
144 -7.6709 2.00000
145 -7.5557 2.00000
146 -7.5613 2.00000
147 -7.5254 2.00000
148 -7.5650 2.00000
149 -7.5690 2.00000
150 -7.5627 2.00000
151 -7.5553 2.00000
152 -7.4917 2.00000
153 -7.4887 2.00000
154 -7.2015 2.00000
155 -7.2005 2.00000
156 -7.1608 2.00000
157 -7.1596 2.00000
158 -7.0792 2.00000
159 -7.0926 2.00000
160 -6.9499 2.00000
161 -6.5828 2.00000
162 -6.5782 2.00000
163 -6.5732 2.00000
164 -6.5699 2.00000
165 -6.5673 2.00000
166 -6.5664 2.00000
167 -6.5744 2.00000
168 -6.2198 2.00000
169 -6.2739 2.00000
170 -6.2603 2.00000
171 -6.2879 2.00000
172 -6.3080 2.00000
173 -6.1774 2.00000
174 -5.9109 2.00000
175 -5.9082 2.00000
176 -5.8545 2.00000
177 -5.6996 2.00000
178 -5.6944 2.00000
179 -5.6894 2.00000
180 -5.6868 2.00000
181 -5.6354 2.00000
182 -5.6338 2.00000
183 -5.5016 2.00000
184 -5.5013 2.00000
185 -5.5003 2.00000
186 -5.4994 2.00000
187 -5.4235 2.00000
188 -5.4162 2.00000
189 -5.4141 2.00000
190 -5.3285 2.00000
191 -5.1956 2.00000
192 -5.1950 2.00000
193 -5.0918 2.00000
194 -5.0883 2.00000
195 -5.0085 2.00000
196 -5.0056 2.00000
197 -4.9454 2.00000
198 -4.9440 2.00000
199 -4.9379 2.00000
200 -4.9374 2.00000
201 -4.9354 2.00000
202 -4.9332 2.00000
203 -4.6836 2.00000
204 -4.6749 2.00000
205 -4.6743 2.00000
206 -4.3635 2.00000
207 -4.3587 2.00000
208 -4.1584 2.00000
209 -2.2154 0.00000
210 -2.2087 0.00000
211 -1.9034 0.00000
212 -1.9016 0.00000
213 -1.8976 0.00000
214 -1.8891 0.00000
215 -1.8739 0.00000
216 -1.8682 0.00000
217 -1.8091 0.00000
218 -1.8071 0.00000
219 -1.6430 0.00000
220 -1.6419 0.00000
221 -1.5518 0.00000
222 -1.5504 0.00000
223 -1.4205 0.00000
224 -1.4189 0.00000
225 -1.4055 0.00000
226 -1.3773 0.00000
227 -1.3480 0.00000
228 -1.3651 0.00000
229 -1.2826 0.00000
230 -1.2500 0.00000
231 -1.2524 0.00000
232 -1.0653 0.00000
233 -1.0568 0.00000
234 -0.7991 0.00000
235 -0.7736 0.00000
236 -0.7560 0.00000
237 -0.6769 0.00000
238 -0.6733 0.00000
239 -0.6118 0.00000
240 -0.5954 0.00000
241 -0.5869 0.00000
242 -0.5889 0.00000
243 -0.4886 0.00000
244 -0.4609 0.00000
245 -0.5065 0.00000
246 -0.3339 0.00000
247 -0.2285 0.00000
248 -0.1079 0.00000
249 -0.1439 0.00000
250 -0.2470 0.00000
251 0.2187 0.00000
252 0.2491 0.00000
253 0.3722 0.00000
254 1.0403 0.00000
255 1.8988 0.00000
256 1.9396 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -78.2953 2.00000
2 -78.2903 2.00000
3 -78.2877 2.00000
4 -78.2857 2.00000
5 -78.2828 2.00000
6 -78.2796 2.00000
7 -78.2765 2.00000
8 -78.2739 2.00000
9 -78.2730 2.00000
10 -78.2714 2.00000
11 -78.2695 2.00000
12 -78.2657 2.00000
13 -78.2625 2.00000
14 -78.2602 2.00000
15 -78.2563 2.00000
16 -78.2529 2.00000
17 -42.7590 2.00000
18 -42.7586 2.00000
19 -42.7378 2.00000
20 -42.7365 2.00000
21 -42.7192 2.00000
22 -42.6739 2.00000
23 -42.6737 2.00000
24 -42.6635 2.00000
25 -42.6565 2.00000
26 -42.6560 2.00000
27 -42.5866 2.00000
28 -42.5858 2.00000
29 -42.5620 2.00000
30 -42.5549 2.00000
31 -42.5546 2.00000
32 -42.5500 2.00000
33 -42.5476 2.00000
34 -42.5474 2.00000
35 -42.5331 2.00000
36 -42.5319 2.00000
37 -42.5313 2.00000
38 -42.5310 2.00000
39 -42.5253 2.00000
40 -42.5228 2.00000
41 -42.5214 2.00000
42 -42.5213 2.00000
43 -42.5193 2.00000
44 -42.5103 2.00000
45 -42.5089 2.00000
46 -42.5083 2.00000
47 -42.5048 2.00000
48 -42.5039 2.00000
49 -42.5021 2.00000
50 -42.4946 2.00000
51 -42.4943 2.00000
52 -42.4928 2.00000
53 -42.4895 2.00000
54 -42.4817 2.00000
55 -42.4813 2.00000
56 -42.4612 2.00000
57 -42.4602 2.00000
58 -42.4519 2.00000
59 -42.4487 2.00000
60 -42.4431 2.00000
61 -42.3973 2.00000
62 -42.3841 2.00000
63 -42.3553 2.00000
64 -42.3417 2.00000
65 -18.8176 2.00000
66 -18.5006 2.00000
67 -18.0205 2.00000
68 -18.0198 2.00000
69 -17.7645 2.00000
70 -17.7626 2.00000
71 -17.4974 2.00000
72 -17.0837 2.00000
73 -17.0514 2.00000
74 -16.9991 2.00000
75 -16.9652 2.00000
76 -16.9625 2.00000
77 -16.7784 2.00000
78 -16.7778 2.00000
79 -16.7390 2.00000
80 -16.7048 2.00000
81 -16.7037 2.00000
82 -16.6331 2.00000
83 -16.6277 2.00000
84 -16.6258 2.00000
85 -16.6096 2.00000
86 -16.6001 2.00000
87 -16.5954 2.00000
88 -16.5916 2.00000
89 -16.4674 2.00000
90 -16.4659 2.00000
91 -16.3662 2.00000
92 -16.3642 2.00000
93 -16.2836 2.00000
94 -16.2826 2.00000
95 -16.2681 2.00000
96 -16.2655 2.00000
97 -10.5625 2.00000
98 -10.4613 2.00000
99 -10.4610 2.00000
100 -10.3880 2.00000
101 -10.1867 2.00000
102 -10.1864 2.00000
103 -10.0641 2.00000
104 -10.0368 2.00000
105 -9.7884 2.00000
106 -9.7881 2.00000
107 -9.7642 2.00000
108 -9.7639 2.00000
109 -9.6286 2.00000
110 -9.6281 2.00000
111 -9.6118 2.00000
112 -9.6094 2.00000
113 -9.5576 2.00000
114 -9.5567 2.00000
115 -9.4460 2.00000
116 -9.4449 2.00000
117 -9.3041 2.00000
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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
pseudopotential strength for first ion, spin component: 1
42.249 48.523 -0.000 0.069 -0.002 -0.000 0.093 -0.003
48.523 55.733 -0.000 0.079 -0.003 -0.000 0.107 -0.004
-0.000 -0.000 8.701 -0.000 0.000 11.786 -0.000 0.000
0.069 0.079 -0.000 8.704 -0.001 -0.000 11.790 -0.001
-0.002 -0.003 0.000 -0.001 8.701 0.000 -0.001 11.787
-0.000 -0.000 11.786 -0.000 0.000 15.985 -0.000 0.000
0.093 0.107 -0.000 11.790 -0.001 -0.000 15.990 -0.002
-0.003 -0.004 0.000 -0.001 11.787 0.000 -0.002 15.986
total augmentation occupancy for first ion, spin component: 1
12.247 -8.339 -0.009 4.339 -0.211 0.003 -1.378 0.082
-8.339 6.711 0.008 -3.726 0.178 -0.003 1.046 -0.065
-0.009 0.008 3.281 -0.002 0.001 -0.817 0.001 -0.000
4.339 -3.726 -0.002 3.545 -0.066 0.001 -0.916 0.033
-0.211 0.178 0.001 -0.066 3.301 -0.000 0.032 -0.822
0.003 -0.003 -0.817 0.001 -0.000 0.292 -0.000 0.000
-1.378 1.046 0.001 -0.916 0.032 -0.000 0.332 -0.011
0.082 -0.065 -0.000 0.033 -0.822 0.000 -0.011 0.274
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 333.67372 333.67372 333.67372
Ewald 223459.60523223964.93979************ -0.01789 0.47310 -0.11446
Hartree230297.92179230578.33963************ -0.06885 0.01482 -0.08862
E(xc) -1747.54806 -1747.00645 -1753.90781 0.00108 -0.00187 -0.00123
Local ************************466431.11676 0.21692 -0.46136 0.21775
n-local 2337.96498 2345.43153 2427.92408 -0.00446 0.19214 0.02561
augment 487.42901 492.04137 480.60601 -0.00785 -0.06866 -0.01919
Kinetic 5365.82887 5459.19614 5456.81179 -0.01508 0.03393 -0.02708
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -15.80210 -15.68198 -5.08016 0.00001 -0.00009 0.00025
-------------------------------------------------------------------------------------
Total -11.55894 44.85336 104.47378 0.10388 0.18201 -0.00696
in kB -4.19326 16.27154 37.90017 0.03768 0.06603 -0.00253
external pressure = 16.66 kB Pullay stress = 0.00 kB
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
-----------------------------------------------------------------------------------------------
-.802E+01 -.459E+00 0.105E+04 0.727E+01 0.572E+00 -.104E+04 0.459E+00 -.309E-01 0.101E+01 0.220E+00 -.522E-01 -.110E+02
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-.860E+01 0.649E+00 0.105E+04 0.775E+01 -.647E+00 -.104E+04 0.514E+00 -.718E-01 0.108E+01 0.268E+00 0.431E-01 -.110E+02
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-.423E+01 -.111E+01 0.104E+04 0.346E+01 0.111E+01 -.103E+04 0.456E+00 0.377E-01 0.104E+01 0.236E+00 0.707E-02 -.111E+02
-.857E+01 -.105E+01 -.103E+04 0.777E+01 0.102E+01 0.102E+04 0.464E+00 0.723E-01 -.671E+00 0.249E+00 -.128E-03 0.109E+02
-.132E+02 -.302E+00 -.105E+04 0.121E+02 0.305E+00 0.104E+04 0.522E+00 0.396E-01 -.988E+00 0.545E+00 -.847E-03 0.108E+02
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-.100E+02 0.522E+00 0.105E+04 0.907E+01 -.496E+00 -.105E+04 0.545E+00 -.234E-01 0.105E+01 0.347E+00 -.101E-01 -.110E+02
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-.138E+02 0.401E+00 -.105E+04 0.127E+02 -.346E+00 0.104E+04 0.459E+00 -.475E-01 -.112E+01 0.509E+00 -.115E-01 0.109E+02
-.925E+01 -.375E+00 0.104E+04 0.845E+01 0.355E+00 -.103E+04 0.442E+00 0.301E-02 0.996E+00 0.321E+00 -.567E-02 -.111E+02
-.141E+02 0.607E+00 0.104E+04 0.131E+02 -.553E+00 -.103E+04 0.543E+00 -.436E-01 0.104E+01 0.429E+00 -.480E-02 -.111E+02
-.909E+01 -.880E+00 -.105E+04 0.826E+01 0.925E+00 0.104E+04 0.477E+00 -.608E-02 -.103E+01 0.300E+00 -.131E-01 0.109E+02
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0.234E+02 0.124E+01 -.112E+02 -.224E+02 -.116E+01 0.115E+02 -.566E-01 -.221E-02 -.593E-02 -.849E+00 -.969E-01 -.397E+00
0.185E+02 -.828E+00 0.271E+02 -.175E+02 0.756E+00 -.267E+02 -.530E-02 0.237E-01 0.198E-01 -.835E+00 0.982E-01 -.532E+00
0.169E+02 0.142E+00 0.338E+02 -.158E+02 -.412E-01 -.333E+02 -.216E-01 -.556E-02 0.846E-01 -.981E+00 -.790E-01 -.512E+00
0.151E+02 -.432E+00 -.334E+02 -.141E+02 0.524E+00 0.335E+02 -.633E-02 0.189E-01 -.893E-01 -.788E+00 -.615E-01 -.103E+00
0.214E+02 -.117E+01 -.159E+02 -.206E+02 0.118E+01 0.162E+02 -.301E-01 0.745E-02 -.416E-01 -.733E+00 0.124E-01 -.403E+00
0.168E+02 -.461E+00 0.161E+02 -.157E+02 0.469E+00 -.158E+02 -.114E-01 0.196E-01 -.462E-01 -.872E+00 0.571E-03 -.397E+00
0.169E+02 -.177E+01 0.251E+02 -.157E+02 0.168E+01 -.247E+02 -.400E-01 -.199E-01 0.487E-01 -.101E+01 0.984E-01 -.442E+00
0.138E+02 -.483E-01 -.316E+02 -.129E+02 0.187E-01 0.317E+02 -.134E-01 -.640E-02 -.613E-01 -.745E+00 0.109E-01 -.124E+00
0.152E+02 0.973E+00 -.285E+02 -.144E+02 -.977E+00 0.286E+02 0.151E-01 -.166E-02 -.836E-01 -.601E+00 -.141E-01 -.222E+00
0.204E+02 -.101E+01 0.336E+02 -.194E+02 0.101E+01 -.331E+02 -.533E-01 -.110E-01 0.482E-01 -.910E+00 -.103E-01 -.620E+00
0.149E+02 -.124E+01 0.789E+01 -.138E+02 0.121E+01 -.747E+01 -.262E-01 0.466E-03 -.277E-01 -.929E+00 0.275E-01 -.439E+00
0.180E+02 0.173E+01 -.285E+02 -.169E+02 -.170E+01 0.287E+02 -.273E-01 -.150E-01 -.541E-01 -.946E+00 -.783E-01 -.234E+00
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0.188E+02 0.229E+01 0.429E+02 -.178E+02 -.224E+01 -.423E+02 0.126E-01 -.272E-01 0.946E-01 -.812E+00 -.810E-01 -.732E+00
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0.205E+02 -.125E+01 -.313E+02 -.194E+02 0.117E+01 0.315E+02 -.253E-01 0.154E-01 -.586E-01 -.974E+00 0.123E+00 -.160E+00
-----------------------------------------------------------------------------------------------
-.113E+02 0.408E+00 0.775E+01 0.568E-13 0.511E-13 0.639E-13 0.152E+02 -.159E+00 0.123E+01 -.352E+01 -.789E-01 -.880E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.92343 1.52304 31.89065 -0.086111 0.026473 -0.395106
2.07781 0.00025 31.91350 -0.093181 -0.030044 -0.381324
4.92764 1.51753 3.03811 -0.051344 0.019956 0.449892
2.11374 0.00631 3.05554 -0.100893 -0.048183 0.514231
10.58377 1.52326 31.93567 -0.048974 -0.026308 -0.403711
7.77486 12.17514 31.90804 -0.054956 0.002205 -0.419594
10.59440 1.52252 3.08426 -0.075719 0.014712 0.353048
7.73334 0.00809 3.05145 -0.027514 -0.046339 0.490235
4.92543 4.56675 31.88912 -0.085066 -0.029827 -0.381094
2.08231 3.04450 31.91362 -0.092305 0.011346 -0.386630
4.92387 4.57504 3.03471 -0.041095 -0.058293 0.528491
2.11007 3.04150 3.05055 -0.080166 0.036375 0.603228
10.58544 4.56537 31.93422 -0.044261 0.030136 -0.355138
7.77760 3.04780 31.90727 -0.110893 -0.052873 -0.457787
10.59369 4.56710 3.08411 -0.085508 0.001446 0.361702
7.73199 3.04079 3.04318 -0.009550 0.030082 0.542292
4.92787 7.60892 31.88387 -0.068012 0.032149 -0.338138
2.07289 6.08853 31.91380 -0.092244 0.034317 -0.349657
4.91795 7.61275 3.01987 -0.097162 0.036640 0.651059
2.11129 6.08309 3.06239 -0.082643 0.038119 0.434634
10.59014 7.61367 31.93632 -0.085784 -0.025110 -0.421501
7.77125 6.09315 31.91034 -0.036040 0.008071 -0.367823
10.59271 7.61323 3.08515 -0.083300 -0.003137 0.443721
7.73928 6.08042 3.06138 -0.058519 0.092698 0.382799
4.92692 10.66026 31.88529 -0.074948 -0.010743 -0.356761
2.06677 9.13493 31.91444 -0.058362 -0.015556 -0.364904
4.91969 10.65125 3.02533 -0.058224 0.025781 0.598518
2.11272 9.13618 3.07053 -0.083211 -0.007029 0.350411
10.58774 10.65663 31.93689 -0.051946 -0.025961 -0.400594
7.77088 9.13335 31.91344 -0.025796 0.001842 -0.365610
10.59343 10.65642 3.08648 -0.061138 0.022630 0.414944
7.74069 9.13868 3.06920 -0.064531 -0.034362 0.292390
1.12782 1.52330 1.49901 0.056795 -0.017733 -0.104548
3.95931 12.17744 1.46782 0.141376 0.046211 -0.083063
6.78962 1.52144 1.46463 0.093057 0.012748 0.039922
9.62171 12.17780 1.51314 0.201760 0.045859 -0.125799
1.12698 4.56527 1.50195 0.080448 0.028285 -0.138737
3.96040 3.04428 1.47489 0.183090 0.024706 -0.170922
6.79107 4.56753 1.46960 0.095272 -0.016050 -0.003879
9.62074 3.04529 1.51062 0.198653 -0.028611 -0.087481
1.12211 7.61201 1.50981 0.233693 -0.023505 -0.141151
3.95847 6.08936 1.46424 0.043439 -0.018514 -0.077789
6.79028 7.61254 1.48071 0.172667 -0.005129 -0.059979
9.62478 6.09274 1.51046 0.136856 -0.070949 -0.079308
1.12455 10.65712 1.50727 0.144989 0.013790 -0.130762
3.95313 9.13664 1.45828 0.163185 -0.067234 -0.006524
6.79085 10.65699 1.47521 0.140531 -0.029415 -0.011691
9.62605 9.13292 1.51304 0.083586 0.054331 -0.084510
-----------------------------------------------------------------------------------
total drift: 0.385790 0.170609 0.182774
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -393.5580900234 eV
energy without entropy= -393.5580900234 energy(sigma->0) = -393.55809002
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.2 %
volume of typ 2: 3.3 %
total charge
# of ion s p d tot
------------------------------------------
1 1.186 2.027 0.065 3.279
2 1.186 2.024 0.066 3.276
3 1.186 2.028 0.067 3.281
4 1.186 2.031 0.067 3.284
5 1.186 2.026 0.066 3.279
6 1.186 2.027 0.066 3.279
7 1.186 2.024 0.065 3.275
8 1.186 2.030 0.067 3.283
9 1.186 2.026 0.065 3.277
10 1.186 2.024 0.066 3.276
11 1.186 2.031 0.067 3.284
12 1.186 2.034 0.068 3.288
13 1.186 2.023 0.066 3.276
14 1.186 2.028 0.066 3.280
15 1.186 2.025 0.065 3.277
16 1.186 2.032 0.068 3.286
17 1.186 2.022 0.065 3.273
18 1.186 2.023 0.066 3.275
19 1.186 2.035 0.069 3.290
20 1.186 2.027 0.066 3.280
21 1.187 2.026 0.067 3.280
22 1.186 2.024 0.066 3.277
23 1.186 2.028 0.066 3.280
24 1.186 2.025 0.066 3.277
25 1.186 2.023 0.065 3.274
26 1.186 2.025 0.066 3.277
27 1.186 2.034 0.068 3.288
28 1.186 2.024 0.065 3.276
29 1.186 2.026 0.066 3.279
30 1.187 2.024 0.066 3.276
31 1.186 2.026 0.065 3.278
32 1.186 2.023 0.065 3.274
33 2.193 6.106 2.964 11.263
34 2.194 6.107 2.965 11.266
35 2.194 6.107 2.968 11.269
36 2.193 6.105 2.963 11.262
37 2.193 6.106 2.966 11.265
38 2.193 6.106 2.965 11.264
39 2.193 6.107 2.964 11.264
40 2.193 6.106 2.968 11.267
41 2.192 6.105 2.962 11.260
42 2.194 6.107 2.964 11.265
43 2.193 6.105 2.965 11.264
44 2.193 6.105 2.965 11.263
45 2.193 6.105 2.961 11.259
46 2.193 6.106 2.965 11.264
47 2.193 6.106 2.964 11.263
48 2.193 6.105 2.962 11.260
--------------------------------------------------
tot 73.05 162.55 49.55 285.15
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): 995.022
User time (sec): 980.364
System time (sec): 14.658
Elapsed time (sec): 996.174
Maximum memory used (kb): 226924.
Average memory used (kb): N/A
Minor page faults: 77444
Major page faults: 0
Voluntary context switches: 4096