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 20:16:38
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 0.310 0.498 0.552- 14 1.66 11 1.71 4 1.90 3 1.91 2 2.54
2 0.478 0.455 0.552- 13 1.70 4 1.86 12 1.86 3 1.89 1 2.54
3 0.392 0.453 0.691- 17 1.09 16 1.10 2 1.89 1 1.91
4 0.399 0.501 0.416- 19 1.09 18 1.09 2 1.86 1 1.90
5 0.539 0.698 0.680- 22 1.11 21 1.11 20 1.12 13 1.44
6 0.198 0.690 0.649- 24 1.10 25 1.11 23 1.11 14 1.43
7 0.562 0.278 0.359- 27 1.10 26 1.10 28 1.11 12 1.49
8 0.547 0.174 0.577- 29 1.10 30 1.10 31 1.11 12 1.48
9 0.194 0.293 0.634- 32 1.10 34 1.11 33 1.11 11 1.46
10 0.191 0.355 0.398- 36 1.10 37 1.11 35 1.11 11 1.46
11 0.234 0.374 0.528- 9 1.46 10 1.46 1 1.71
12 0.538 0.301 0.501- 8 1.48 7 1.49 2 1.86
13 0.534 0.600 0.576- 5 1.44 2 1.70
14 0.268 0.651 0.562- 6 1.43 1 1.66
15 0.677 0.398 0.655- 39 0.97 38 0.97
16 0.407 0.535 0.761- 3 1.10
17 0.378 0.362 0.747- 3 1.09
18 0.417 0.598 0.373- 4 1.09
19 0.389 0.426 0.338- 4 1.09
20 0.489 0.780 0.671- 5 1.12
21 0.606 0.747 0.675- 5 1.11
22 0.531 0.656 0.782- 5 1.11
23 0.218 0.685 0.756- 6 1.11
24 0.181 0.794 0.623- 6 1.10
25 0.138 0.628 0.635- 6 1.11
26 0.624 0.330 0.330- 7 1.10
27 0.503 0.306 0.301- 7 1.10
28 0.574 0.170 0.345- 7 1.11
29 0.481 0.157 0.624- 8 1.10
30 0.603 0.170 0.648- 8 1.10
31 0.558 0.093 0.503- 8 1.11
32 0.228 0.313 0.729- 9 1.10
33 0.200 0.185 0.612- 9 1.11
34 0.122 0.316 0.648- 9 1.11
35 0.196 0.249 0.365- 10 1.11
36 0.224 0.417 0.323- 10 1.10
37 0.119 0.382 0.400- 10 1.11
38 0.633 0.444 0.599- 15 0.97
39 0.677 0.307 0.622- 15 0.97
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)
0.310471240 0.498099230 0.552190850
0.477551550 0.454848600 0.552203240
0.392411710 0.453170230 0.690951040
0.399030080 0.500913490 0.416127400
0.539378450 0.698322290 0.680411500
0.197696740 0.690197720 0.649403470
0.562114300 0.278427570 0.358716960
0.546553130 0.173905180 0.577336560
0.193842250 0.293268810 0.633881350
0.191075810 0.354545880 0.398132890
0.233633020 0.373962450 0.528241360
0.538307450 0.300722390 0.501186060
0.533837760 0.600292910 0.575775090
0.268343840 0.650879970 0.562149320
0.676839910 0.398117980 0.654551980
0.406800080 0.534916960 0.761338470
0.378398810 0.361543690 0.746768420
0.416761440 0.597740020 0.372691580
0.389063340 0.425757240 0.338167610
0.489112410 0.780470230 0.670802890
0.605610680 0.747163570 0.675418550
0.531266720 0.656119530 0.782079070
0.217867380 0.685415550 0.756201460
0.181329180 0.794489770 0.623246540
0.137504120 0.627709780 0.634964880
0.623609210 0.330490700 0.329917110
0.502564090 0.305824430 0.301385590
0.574150050 0.169855850 0.345141900
0.481262540 0.156890110 0.624476780
0.603039740 0.169573720 0.647539180
0.558340810 0.092723280 0.503287700
0.228022970 0.313066450 0.729139970
0.199593170 0.184545620 0.612009990
0.121890010 0.315828950 0.648305970
0.195920300 0.248652280 0.364909340
0.224396520 0.417252720 0.322955550
0.119389710 0.382339160 0.399777760
0.633236990 0.443500440 0.598690820
0.677441920 0.306513390 0.622151780
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)
0.31047124 0.49809923 0.55219085
0.47755155 0.45484860 0.55220324
0.39241171 0.45317023 0.69095104
0.39903008 0.50091349 0.41612740
0.53937845 0.69832229 0.68041150
0.19769674 0.69019772 0.64940347
0.56211430 0.27842757 0.35871696
0.54655313 0.17390518 0.57733656
0.19384225 0.29326881 0.63388135
0.19107581 0.35454588 0.39813289
0.23363302 0.37396245 0.52824136
0.53830745 0.30072239 0.50118606
0.53383776 0.60029291 0.57577509
0.26834384 0.65087997 0.56214932
0.67683991 0.39811798 0.65455198
0.40680008 0.53491696 0.76133847
0.37839881 0.36154369 0.74676842
0.41676144 0.59774002 0.37269158
0.38906334 0.42575724 0.33816761
0.48911241 0.78047023 0.67080289
0.60561068 0.74716357 0.67541855
0.53126672 0.65611953 0.78207907
0.21786738 0.68541555 0.75620146
0.18132918 0.79448977 0.62324654
0.13750412 0.62770978 0.63496488
0.62360921 0.33049070 0.32991711
0.50256409 0.30582443 0.30138559
0.57415005 0.16985585 0.34514190
0.48126254 0.15689011 0.62447678
0.60303974 0.16957372 0.64753918
0.55834081 0.09272328 0.50328770
0.22802297 0.31306645 0.72913997
0.19959317 0.18454562 0.61200999
0.12189001 0.31582895 0.64830597
0.19592030 0.24865228 0.36490934
0.22439652 0.41725272 0.32295555
0.11938971 0.38233916 0.39977776
0.63323699 0.44350044 0.59869082
0.67744192 0.30651339 0.62215178
position of ions in cartesian coordinates (Angst):
4.65706860 4.98099230 5.52190850
7.16327325 4.54848600 5.52203240
5.88617565 4.53170230 6.90951040
5.98545120 5.00913490 4.16127400
8.09067675 6.98322290 6.80411500
2.96545110 6.90197720 6.49403470
8.43171450 2.78427570 3.58716960
8.19829695 1.73905180 5.77336560
2.90763375 2.93268810 6.33881350
2.86613715 3.54545880 3.98132890
3.50449530 3.73962450 5.28241360
8.07461175 3.00722390 5.01186060
8.00756640 6.00292910 5.75775090
4.02515760 6.50879970 5.62149320
10.15259865 3.98117980 6.54551980
6.10200120 5.34916960 7.61338470
5.67598215 3.61543690 7.46768420
6.25142160 5.97740020 3.72691580
5.83595010 4.25757240 3.38167610
7.33668615 7.80470230 6.70802890
9.08416020 7.47163570 6.75418550
7.96900080 6.56119530 7.82079070
3.26801070 6.85415550 7.56201460
2.71993770 7.94489770 6.23246540
2.06256180 6.27709780 6.34964880
9.35413815 3.30490700 3.29917110
7.53846135 3.05824430 3.01385590
8.61225075 1.69855850 3.45141900
7.21893810 1.56890110 6.24476780
9.04559610 1.69573720 6.47539180
8.37511215 0.92723280 5.03287700
3.42034455 3.13066450 7.29139970
2.99389755 1.84545620 6.12009990
1.82835015 3.15828950 6.48305970
2.93880450 2.48652280 3.64909340
3.36594780 4.17252720 3.22955550
1.79084565 3.82339160 3.99777760
9.49855485 4.43500440 5.98690820
10.16162880 3.06513390 6.22151780
--------------------------------------------------------------------------------------------------------
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 2431
Maximum index for augmentation-charges 4328 (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 : 1488
total energy-change (2. order) : 0.6333681E+03 (-0.2800352E+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 = 3571.67501600
-Hartree energ DENC = -6201.58287018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.94164473
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01558256
eigenvalues EBANDS = -555.29725837
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.36812168 eV
energy without entropy = 633.35253912 energy(sigma->0) = 633.36292750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) :-0.6950037E+03 (-0.6707267E+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 = 3571.67501600
-Hartree energ DENC = -6201.58287018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.94164473
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.00867669
eigenvalues EBANDS = -1250.29409876
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63562458 eV
energy without entropy = -61.64430127 energy(sigma->0) = -61.63851681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1632559E+03 (-0.1623117E+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 = 3571.67501600
-Hartree energ DENC = -6201.58287018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.94164473
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01250616
eigenvalues EBANDS = -1413.55385593
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -224.89155228 eV
energy without entropy = -224.90405844 energy(sigma->0) = -224.89572100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.7958719E+01 (-0.7935357E+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 = 3571.67501600
-Hartree energ DENC = -6201.58287018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.94164473
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01177100
eigenvalues EBANDS = -1421.51184018
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.85027169 eV
energy without entropy = -232.86204269 energy(sigma->0) = -232.85419536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1781536E+00 (-0.1780119E+00)
number of electron 91.9999984 magnetization
augmentation part 4.0341924 magnetization
Broyden mixing:
rms(total) = 0.27007E+01 rms(broyden)= 0.26983E+01
rms(prec ) = 0.31230E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3571.67501600
-Hartree energ DENC = -6201.58287018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.94164473
PAW double counting = 2545.15452263 -2522.51425245
entropy T*S EENTRO = 0.01176663
eigenvalues EBANDS = -1421.68998939
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.02842528 eV
energy without entropy = -233.04019190 energy(sigma->0) = -233.03234749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1518
total energy-change (2. order) : 0.1992655E+02 (-0.4837718E+01)
number of electron 91.9999981 magnetization
augmentation part 3.4122240 magnetization
Broyden mixing:
rms(total) = 0.13274E+01 rms(broyden)= 0.13270E+01
rms(prec ) = 0.14643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
1.3090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3571.67501600
-Hartree energ DENC = -6394.65059047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.78985572
PAW double counting = 4284.71751218 -4264.25045863
entropy T*S EENTRO = 0.01386493
eigenvalues EBANDS = -1217.37280978
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -213.10187329 eV
energy without entropy = -213.11573822 energy(sigma->0) = -213.10649493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.2787419E+01 (-0.6533744E+00)
number of electron 91.9999982 magnetization
augmentation part 3.2950372 magnetization
Broyden mixing:
rms(total) = 0.65441E+00 rms(broyden)= 0.65427E+00
rms(prec ) = 0.72003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5203
1.2614 1.7792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3571.67501600
-Hartree energ DENC = -6486.67461131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.21217137
PAW double counting = 6185.88945774 -6165.88999582
entropy T*S EENTRO = 0.02057356
eigenvalues EBANDS = -1127.52280248
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.31445419 eV
energy without entropy = -210.33502775 energy(sigma->0) = -210.32131205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.8173934E+00 (-0.9531286E-01)
number of electron 91.9999983 magnetization
augmentation part 3.3265724 magnetization
Broyden mixing:
rms(total) = 0.17059E+00 rms(broyden)= 0.17056E+00
rms(prec ) = 0.21946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.3259 1.1541 1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3571.67501600
-Hartree energ DENC = -6533.01546448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 285.05732672
PAW double counting = 7329.07868805 -7309.12292613
entropy T*S EENTRO = 0.02569583
eigenvalues EBANDS = -1083.17113357
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.49706082 eV
energy without entropy = -209.52275665 energy(sigma->0) = -209.50562610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.1506555E+00 (-0.1864162E-01)
number of electron 91.9999983 magnetization
augmentation part 3.3041376 magnetization
Broyden mixing:
rms(total) = 0.59662E-01 rms(broyden)= 0.59628E-01
rms(prec ) = 0.10175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5176
2.2584 1.0691 1.0691 1.6739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3571.67501600
-Hartree energ DENC = -6561.06681358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.45829763
PAW double counting = 7688.25555890 -7668.36515270
entropy T*S EENTRO = 0.02573215
eigenvalues EBANDS = -1056.30478049
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.34640534 eV
energy without entropy = -209.37213749 energy(sigma->0) = -209.35498272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1868520E-01 (-0.3618987E-02)
number of electron 91.9999983 magnetization
augmentation part 3.3015112 magnetization
Broyden mixing:
rms(total) = 0.34836E-01 rms(broyden)= 0.34824E-01
rms(prec ) = 0.67977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
2.1538 2.1538 1.1363 1.1777 1.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3571.67501600
-Hartree energ DENC = -6571.23089074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.66806672
PAW double counting = 7680.67137418 -7660.72995306
entropy T*S EENTRO = 0.02579152
eigenvalues EBANDS = -1046.38286151
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.32772014 eV
energy without entropy = -209.35351166 energy(sigma->0) = -209.33631731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.2445510E-02 (-0.2975205E-02)
number of electron 91.9999983 magnetization
augmentation part 3.3037016 magnetization
Broyden mixing:
rms(total) = 0.33671E-01 rms(broyden)= 0.33591E-01
rms(prec ) = 0.54997E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4673
2.4048 2.4048 1.1416 1.1416 1.1235 0.5873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3571.67501600
-Hartree energ DENC = -6582.26043715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.86832428
PAW double counting = 7648.97674346 -7629.00949211
entropy T*S EENTRO = 0.02538754
eigenvalues EBANDS = -1035.57655340
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.32527463 eV
energy without entropy = -209.35066217 energy(sigma->0) = -209.33373714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1095037E-02 (-0.3331093E-02)
number of electron 91.9999983 magnetization
augmentation part 3.3022388 magnetization
Broyden mixing:
rms(total) = 0.20712E-01 rms(broyden)= 0.20593E-01
rms(prec ) = 0.36334E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
2.8137 2.5777 1.1672 1.1672 1.0602 1.0602 0.3838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 21.59967643
Ewald energy TEWEN = 3571.67501600
-Hartree energ DENC = -6586.57270216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.94941871
PAW double counting = 7641.37473427 -7621.40247554
entropy T*S EENTRO = 0.02550710
eigenvalues EBANDS = -1031.35160480
atomic energy EATOM = 3508.37606032
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -209.32636967 eV
energy without entropy = -209.35187676 energy(sigma->0) = -209.33487203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------