vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.07 20:16:39
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.75 0.73 0.32
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
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 C 08Apr2002
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 N 08Apr2002
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 O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
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 0.314 0.497 0.561- 14 1.66 11 1.70 3 1.90 4 1.94 2 2.48
2 0.479 0.503 0.581- 13 1.67 15 1.78 4 1.79 3 1.87 1 2.48
3 0.391 0.467 0.708- 16 1.10 17 1.10 2 1.87 1 1.90
4 0.411 0.496 0.433- 19 1.10 18 1.10 2 1.79 1 1.94
5 0.537 0.736 0.692- 20 1.11 22 1.11 21 1.12 13 1.42
6 0.200 0.688 0.649- 24 1.10 25 1.11 23 1.11 14 1.43
7 0.576 0.239 0.354- 26 1.02 27 1.14 28 1.16 12 1.33
8 0.552 0.135 0.559- 30 1.05 29 1.11 31 1.14 12 1.36
9 0.196 0.294 0.634- 32 1.10 33 1.11 34 1.11 11 1.45
10 0.194 0.358 0.401- 36 1.10 35 1.11 37 1.11 11 1.46
11 0.238 0.375 0.530- 9 1.45 10 1.46 1 1.70
12 0.586 0.238 0.485- 39 1.04 7 1.33 8 1.36
13 0.509 0.664 0.578- 5 1.42 2 1.67
14 0.271 0.650 0.561- 6 1.43 1 1.66
15 0.584 0.451 0.643- 38 1.11 2 1.78
16 0.392 0.542 0.788- 3 1.10
17 0.388 0.366 0.752- 3 1.10
18 0.427 0.590 0.382- 4 1.10
19 0.408 0.412 0.363- 4 1.10
20 0.495 0.826 0.702- 5 1.11
21 0.607 0.773 0.681- 5 1.12
22 0.533 0.681 0.789- 5 1.11
23 0.220 0.682 0.756- 6 1.11
24 0.184 0.792 0.623- 6 1.10
25 0.140 0.625 0.634- 6 1.11
26 0.625 0.298 0.314- 7 1.02
27 0.512 0.269 0.301- 7 1.14
28 0.587 0.136 0.302- 7 1.16
29 0.482 0.132 0.596- 8 1.11
30 0.596 0.128 0.641- 8 1.05
31 0.563 0.034 0.509- 8 1.14
32 0.228 0.311 0.730- 9 1.10
33 0.200 0.186 0.610- 9 1.11
34 0.124 0.318 0.646- 9 1.11
35 0.198 0.252 0.367- 10 1.11
36 0.227 0.421 0.325- 10 1.10
37 0.123 0.386 0.405- 10 1.11
38 0.634 0.523 0.606- 15 1.11
39 0.626 0.292 0.550- 12 1.04
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.314094960 0.497206160 0.560625710
0.478569270 0.503124050 0.580655320
0.391168890 0.466837110 0.708292610
0.411419160 0.495795400 0.433383850
0.537496970 0.735988060 0.692419520
0.200188040 0.687726900 0.649166030
0.576135450 0.238907690 0.353520930
0.552230780 0.135461680 0.558963750
0.195532560 0.294098480 0.633760780
0.194228190 0.357929380 0.400912570
0.237592760 0.374835710 0.530483700
0.585903930 0.237719240 0.485467710
0.509346380 0.663552630 0.577671130
0.270757420 0.649799090 0.561204480
0.584045920 0.451113790 0.643275260
0.392324400 0.542316410 0.788200990
0.387771430 0.365935810 0.751951270
0.426722370 0.590237920 0.381521850
0.408116360 0.411520910 0.362653960
0.494989250 0.826353740 0.701743900
0.607448330 0.772713380 0.680660570
0.533164100 0.681115920 0.789069950
0.219827850 0.682383510 0.756246170
0.184095660 0.791932290 0.623443790
0.139861830 0.625441880 0.634394190
0.625298870 0.298001770 0.314247080
0.511574450 0.269125280 0.300914470
0.587378380 0.136177290 0.301770440
0.482432940 0.131847370 0.596404450
0.595619740 0.128192660 0.641246290
0.562902620 0.034211720 0.509286120
0.228470950 0.311307000 0.730453320
0.200045640 0.185960330 0.609891850
0.123646180 0.318268950 0.645530510
0.197719430 0.252312340 0.367430410
0.226501670 0.420756410 0.324758150
0.122662560 0.386059390 0.405250590
0.634377980 0.523369760 0.605673130
0.625995790 0.292420710 0.550081200
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.333333333
Length of vectors
0.033333333 0.033333333 0.033333333
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 10 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.333333 0.000000 2.000000
0.500000 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.500000 0.333333 0.333333 2.000000
0.500000 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.033333 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 2.000000
0.000000 0.000000 0.033333 2.000000
0.033333 0.033333 0.000000 2.000000
0.033333 0.000000 0.033333 2.000000
0.000000 0.033333 0.033333 2.000000
0.000000 -0.033333 0.033333 2.000000
0.033333 0.033333 0.033333 2.000000
0.033333 -0.033333 0.033333 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 10 k-points in BZ NKDIM = 10 number of bands NBANDS= 66
number of dos NEDOS = 301 number of ions NIONS = 39
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 2 8 2 3 24
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
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 = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 92.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.46 259.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.645615 1.220036 5.671165 0.416819
Thomas-Fermi vector in A = 1.713329
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after 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 20
real space projection 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)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.03333333 0.00000000 0.00000000 0.056
0.00000000 0.03333333 0.00000000 0.111
0.00000000 0.00000000 0.03333333 0.111
0.03333333 0.03333333 0.00000000 0.111
0.03333333 0.00000000 0.03333333 0.111
0.00000000 0.03333333 0.03333333 0.111
0.00000000 -0.03333333 0.03333333 0.111
0.03333333 0.03333333 0.03333333 0.111
0.03333333 -0.03333333 0.03333333 0.111
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.056
0.50000000 0.00000000 0.00000000 0.056
0.00000000 0.33333333 0.00000000 0.111
0.00000000 0.00000000 0.33333333 0.111
0.50000000 0.33333333 0.00000000 0.111
0.50000000 0.00000000 0.33333333 0.111
0.00000000 0.33333333 0.33333333 0.111
0.00000000 -0.33333333 0.33333333 0.111
0.50000000 0.33333333 0.33333333 0.111
0.50000000 -0.33333333 0.33333333 0.111
position of ions in fractional coordinates (direct lattice)
0.31409496 0.49720616 0.56062571
0.47856927 0.50312405 0.58065532
0.39116889 0.46683711 0.70829261
0.41141916 0.49579540 0.43338385
0.53749697 0.73598806 0.69241952
0.20018804 0.68772690 0.64916603
0.57613545 0.23890769 0.35352093
0.55223078 0.13546168 0.55896375
0.19553256 0.29409848 0.63376078
0.19422819 0.35792938 0.40091257
0.23759276 0.37483571 0.53048370
0.58590393 0.23771924 0.48546771
0.50934638 0.66355263 0.57767113
0.27075742 0.64979909 0.56120448
0.58404592 0.45111379 0.64327526
0.39232440 0.54231641 0.78820099
0.38777143 0.36593581 0.75195127
0.42672237 0.59023792 0.38152185
0.40811636 0.41152091 0.36265396
0.49498925 0.82635374 0.70174390
0.60744833 0.77271338 0.68066057
0.53316410 0.68111592 0.78906995
0.21982785 0.68238351 0.75624617
0.18409566 0.79193229 0.62344379
0.13986183 0.62544188 0.63439419
0.62529887 0.29800177 0.31424708
0.51157445 0.26912528 0.30091447
0.58737838 0.13617729 0.30177044
0.48243294 0.13184737 0.59640445
0.59561974 0.12819266 0.64124629
0.56290262 0.03421172 0.50928612
0.22847095 0.31130700 0.73045332
0.20004564 0.18596033 0.60989185
0.12364618 0.31826895 0.64553051
0.19771943 0.25231234 0.36743041
0.22650167 0.42075641 0.32475815
0.12266256 0.38605939 0.40525059
0.63437798 0.52336976 0.60567313
0.62599579 0.29242071 0.55008120
position of ions in cartesian coordinates (Angst):
4.71142440 4.97206160 5.60625710
7.17853905 5.03124050 5.80655320
5.86753335 4.66837110 7.08292610
6.17128740 4.95795400 4.33383850
8.06245455 7.35988060 6.92419520
3.00282060 6.87726900 6.49166030
8.64203175 2.38907690 3.53520930
8.28346170 1.35461680 5.58963750
2.93298840 2.94098480 6.33760780
2.91342285 3.57929380 4.00912570
3.56389140 3.74835710 5.30483700
8.78855895 2.37719240 4.85467710
7.64019570 6.63552630 5.77671130
4.06136130 6.49799090 5.61204480
8.76068880 4.51113790 6.43275260
5.88486600 5.42316410 7.88200990
5.81657145 3.65935810 7.51951270
6.40083555 5.90237920 3.81521850
6.12174540 4.11520910 3.62653960
7.42483875 8.26353740 7.01743900
9.11172495 7.72713380 6.80660570
7.99746150 6.81115920 7.89069950
3.29741775 6.82383510 7.56246170
2.76143490 7.91932290 6.23443790
2.09792745 6.25441880 6.34394190
9.37948305 2.98001770 3.14247080
7.67361675 2.69125280 3.00914470
8.81067570 1.36177290 3.01770440
7.23649410 1.31847370 5.96404450
8.93429610 1.28192660 6.41246290
8.44353930 0.34211720 5.09286120
3.42706425 3.11307000 7.30453320
3.00068460 1.85960330 6.09891850
1.85469270 3.18268950 6.45530510
2.96579145 2.52312340 3.67430410
3.39752505 4.20756410 3.24758150
1.83993840 3.86059390 4.05250590
9.51566970 5.23369760 6.05673130
9.38993685 2.92420710 5.50081200
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27144
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 27324
k-point 4 : 0.0000 0.0000 0.3333 plane waves: 27324
k-point 5 : 0.5000 0.3333 0.0000 plane waves: 27282
k-point 6 : 0.5000 0.0000 0.3333 plane waves: 27282
k-point 7 : 0.0000 0.3333 0.3333 plane waves: 27227
k-point 8 : 0.0000-0.3333 0.3333 plane waves: 27227
k-point 9 : 0.5000 0.3333 0.3333 plane waves: 27196
k-point 10 : 0.5000-0.3333 0.3333 plane waves: 27196
maximum and minimum number of plane-waves per node : 27324 27144
maximum number of plane-waves: 27324
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
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 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 519137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4279. kBytes
fftplans : 55552. kBytes
grid : 138112. kBytes
one-center: 119. kBytes
wavefun : 291075. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 92.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2435
Maximum index for augmentation-charges 4331 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.6327533E+03 (-0.2814913E+04)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6302.60066342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.51314657
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00414361
eigenvalues EBANDS = -567.18417773
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.75330829 eV
energy without entropy = 632.74916468 energy(sigma->0) = 632.75192709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1954
total energy-change (2. order) :-0.6962609E+03 (-0.6703869E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6302.60066342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.51314657
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00097589
eigenvalues EBANDS = -1263.44191169
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.50759339 eV
energy without entropy = -63.50856928 energy(sigma->0) = -63.50791869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1618073E+03 (-0.1609032E+03)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6302.60066342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.51314657
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01249444
eigenvalues EBANDS = -1425.26075785
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -225.31492100 eV
energy without entropy = -225.32741544 energy(sigma->0) = -225.31908582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.7900955E+01 (-0.7874205E+01)
number of electron 92.0000000 magnetization
augmentation part 92.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6302.60066342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.51314657
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01169747
eigenvalues EBANDS = -1433.16091559
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.21587571 eV
energy without entropy = -233.22757318 energy(sigma->0) = -233.21977487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2016626E+00 (-0.2014781E+00)
number of electron 92.0000099 magnetization
augmentation part 4.0727031 magnetization
Broyden mixing:
rms(total) = 0.27565E+01 rms(broyden)= 0.27545E+01
rms(prec ) = 0.31914E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6302.60066342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.51314657
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01166274
eigenvalues EBANDS = -1433.36254348
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.41753834 eV
energy without entropy = -233.42920107 energy(sigma->0) = -233.42142592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1550
total energy-change (2. order) : 0.2097070E+02 (-0.5028774E+01)
number of electron 92.0000087 magnetization
augmentation part 3.4332188 magnetization
Broyden mixing:
rms(total) = 0.13682E+01 rms(broyden)= 0.13679E+01
rms(prec ) = 0.15064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
1.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6505.27234512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.50783329
PAW double counting = 4389.35958741 -4368.95408049
entropy T*S EENTRO = 0.01159881
eigenvalues EBANDS = -1218.48001665
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -212.44683367 eV
energy without entropy = -212.45843249 energy(sigma->0) = -212.45069994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.2910521E+01 (-0.7477301E+00)
number of electron 92.0000085 magnetization
augmentation part 3.3128823 magnetization
Broyden mixing:
rms(total) = 0.67731E+00 rms(broyden)= 0.67714E+00
rms(prec ) = 0.74198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
1.2701 1.7462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6600.63428466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.98518309
PAW double counting = 6433.47120532 -6413.54002204
entropy T*S EENTRO = 0.01159849
eigenvalues EBANDS = -1125.21058168
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.53631240 eV
energy without entropy = -209.54791088 energy(sigma->0) = -209.54017856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.8275678E+00 (-0.1122103E+00)
number of electron 92.0000086 magnetization
augmentation part 3.3461954 magnetization
Broyden mixing:
rms(total) = 0.19069E+00 rms(broyden)= 0.19065E+00
rms(prec ) = 0.23779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5387
2.3249 1.1457 1.1457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6645.94717916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.78344023
PAW double counting = 7645.14904940 -7625.25585309
entropy T*S EENTRO = 0.01159862
eigenvalues EBANDS = -1081.83038969
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.70874462 eV
energy without entropy = -208.72034324 energy(sigma->0) = -208.71261082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1624871E+00 (-0.2197464E-01)
number of electron 92.0000085 magnetization
augmentation part 3.3224422 magnetization
Broyden mixing:
rms(total) = 0.63726E-01 rms(broyden)= 0.63691E-01
rms(prec ) = 0.10622E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
2.2250 1.0667 1.0667 1.6509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6675.66583063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.26320921
PAW double counting = 8078.29136824 -8058.47100733
entropy T*S EENTRO = 0.01159920
eigenvalues EBANDS = -1053.35618533
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.54625756 eV
energy without entropy = -208.55785675 energy(sigma->0) = -208.55012396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.2262230E-01 (-0.4279988E-02)
number of electron 92.0000085 magnetization
augmentation part 3.3192990 magnetization
Broyden mixing:
rms(total) = 0.34940E-01 rms(broyden)= 0.34927E-01
rms(prec ) = 0.70648E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4853
2.0758 2.0758 1.0266 1.1241 1.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6685.61295087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.44938099
PAW double counting = 8065.25108883 -8045.38032282
entropy T*S EENTRO = 0.01159915
eigenvalues EBANDS = -1043.62301962
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.52363525 eV
energy without entropy = -208.53523441 energy(sigma->0) = -208.52750164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.8269023E-02 (-0.1211896E-02)
number of electron 92.0000085 magnetization
augmentation part 3.3194546 magnetization
Broyden mixing:
rms(total) = 0.19400E-01 rms(broyden)= 0.19396E-01
rms(prec ) = 0.46259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
2.6159 2.6159 1.1486 1.1486 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6695.58928814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.63803646
PAW double counting = 8046.37568234 -8026.48437264
entropy T*S EENTRO = 0.01159921
eigenvalues EBANDS = -1033.84761255
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.51536623 eV
energy without entropy = -208.52696544 energy(sigma->0) = -208.51923263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1168912E-02 (-0.1203041E-02)
number of electron 92.0000085 magnetization
augmentation part 3.3171842 magnetization
Broyden mixing:
rms(total) = 0.12604E-01 rms(broyden)= 0.12599E-01
rms(prec ) = 0.24893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6480
3.1754 2.5035 1.2743 1.2743 1.1011 1.1037 1.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3683.40485233
-Hartree energ DENC = -6707.50970215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.84389527
PAW double counting = 8023.04001249 -8003.13675416
entropy T*S EENTRO = 0.01159933
eigenvalues EBANDS = -1022.14617500
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208.51653514 eV
energy without entropy = -208.52813447 energy(sigma->0) = -208.52040159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------