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 2024.08.18 01:12:22
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 95
LHFCALC = .TRUE.
HFSCREEN = 0.2
PRECFOCK = Normal
ALGO = Damped
TIME = 0.4
LMAXFOCK = 4
NKREDX = 1
NKREDY = 1
NKREDZ = 1
ISPIN = 1
INIWAV = 1
ISTART = 1
ICHARG = 0
LWAVE = .TRUE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.75 0.32 0.77 1.11 0.73
NPAR = 3
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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 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
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 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 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
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 = 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
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 = 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 = 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
PAW_PBE N 08Apr2002 :
energy of atom 1 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 4 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 5 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.639 0.485 0.597- 3 1.02 2 1.02 15 1.03
2 0.661 0.481 0.658- 1 1.02
3 0.676 0.478 0.551- 1 1.02
4 0.156 0.516 0.369- 25 1.10
5 0.214 0.606 0.365- 25 1.10
6 0.225 0.513 0.293- 25 1.10
7 0.116 0.545 0.658- 26 1.10
8 0.154 0.633 0.597- 26 1.10
9 0.111 0.546 0.539- 26 1.10
10 0.424 0.426 0.295- 27 1.10
11 0.424 0.336 0.374- 27 1.10
12 0.351 0.404 0.361- 27 1.10
13 0.534 0.268 0.573- 28 1.09
14 0.537 0.352 0.477- 28 1.09
15 0.608 0.431 0.590- 1 1.03
16 0.252 0.687 0.504- 29 1.10
17 0.310 0.664 0.590- 29 1.10
18 0.334 0.653 0.476- 29 1.10
19 0.445 0.617 0.558- 30 1.10
20 0.456 0.554 0.658- 30 1.10
21 0.518 0.550 0.575- 30 1.10
22 0.330 0.442 0.641- 24 1.10
23 0.315 0.375 0.547- 24 1.10
24 0.332 0.442 0.568- 22 1.10 23 1.10 32 1.86 31 1.87
25 0.209 0.533 0.360- 6 1.10 4 1.10 5 1.10 33 1.42
26 0.143 0.561 0.597- 7 1.10 9 1.10 8 1.10 34 1.42
27 0.406 0.404 0.361- 10 1.10 12 1.10 11 1.10 35 1.43
28 0.517 0.330 0.542- 13 1.09 14 1.09 36 1.35
29 0.293 0.642 0.524- 18 1.10 17 1.10 16 1.10 32 1.88
30 0.464 0.554 0.586- 19 1.10 20 1.10 21 1.10 31 1.86
31 0.421 0.457 0.534- 35 1.65 36 1.70 30 1.86 24 1.87
32 0.267 0.522 0.526- 34 1.66 33 1.66 24 1.86 29 1.88
33 0.249 0.488 0.424- 25 1.42 32 1.66
34 0.203 0.510 0.596- 26 1.42 32 1.66
35 0.432 0.466 0.425- 27 1.43 31 1.65
36 0.458 0.361 0.570- 28 1.35 31 1.70
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.638506790 0.485490830 0.596894210
0.660565350 0.480657860 0.658324250
0.676022980 0.477874980 0.551051680
0.155782220 0.515584690 0.368744620
0.214005740 0.606425160 0.365490390
0.224724850 0.513116200 0.293017830
0.115529930 0.544597560 0.657712760
0.154052350 0.633409650 0.597230850
0.111457800 0.545890520 0.538767840
0.423956510 0.425654070 0.294838910
0.424348490 0.336111010 0.373539810
0.351000520 0.404499030 0.360919390
0.533983300 0.268112010 0.573246430
0.536782570 0.351762650 0.477408780
0.607788550 0.430581910 0.590279190
0.251820650 0.686739130 0.504250630
0.310323800 0.663962940 0.590026390
0.334171350 0.652668420 0.476219490
0.445345980 0.616934870 0.558431720
0.455504640 0.554337990 0.658356970
0.518430700 0.550480340 0.574692870
0.329851310 0.442438890 0.641141760
0.315304980 0.375048640 0.546820750
0.331747330 0.442185470 0.567604150
0.208947170 0.533316890 0.360342560
0.143494610 0.561131550 0.596756640
0.406111490 0.404388490 0.360836550
0.517311380 0.329784370 0.541869320
0.293049120 0.642218610 0.523834850
0.464044530 0.553689630 0.585855190
0.420966250 0.457017500 0.534076840
0.267274180 0.521933240 0.526458070
0.249382390 0.487698630 0.423685220
0.203144720 0.509518110 0.595848480
0.431898190 0.465882580 0.425189840
0.457623320 0.361182510 0.570144410
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 1 k-points in 1st BZ
the following 1 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 1.00000000 1 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 63
number of dos NEDOS = 301 number of ions NIONS = 36
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 22 7 2 4
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= 0 # 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 = 3 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= -0.914E-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 = 14.00 1.00 12.01 28.09 16.00
Ionic Valenz
ZVAL = 5.00 1.00 4.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.75 0.32 0.77 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 87.0000 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 = 53 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 = 0.40E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.439383 0.830314 2.626712 0.193058
Thomas-Fermi vector in A = 1.413435
Write flags
LWAVE = T 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
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= -1 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 0.2500 exact exchange contribution
HFSCREEN= 0.2000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.2000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.7500 LDA exchange part
AGGAX = 0.7500 GGA exchange part
ALDAC = 1.0000 LDA correlation
AGGAC = 1.0000 GGA correlation
NBANDSGWLOW= 1 first orbital included in HF term
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
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
Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
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 19
real space projection scheme for non local part
use partial core corrections
no Harris-corrections to forces
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.63850679 0.48549083 0.59689421
0.66056535 0.48065786 0.65832425
0.67602298 0.47787498 0.55105168
0.15578222 0.51558469 0.36874462
0.21400574 0.60642516 0.36549039
0.22472485 0.51311620 0.29301783
0.11552993 0.54459756 0.65771276
0.15405235 0.63340965 0.59723085
0.11145780 0.54589052 0.53876784
0.42395651 0.42565407 0.29483891
0.42434849 0.33611101 0.37353981
0.35100052 0.40449903 0.36091939
0.53398330 0.26811201 0.57324643
0.53678257 0.35176265 0.47740878
0.60778855 0.43058191 0.59027919
0.25182065 0.68673913 0.50425063
0.31032380 0.66396294 0.59002639
0.33417135 0.65266842 0.47621949
0.44534598 0.61693487 0.55843172
0.45550464 0.55433799 0.65835697
0.51843070 0.55048034 0.57469287
0.32985131 0.44243889 0.64114176
0.31530498 0.37504864 0.54682075
0.33174733 0.44218547 0.56760415
0.20894717 0.53331689 0.36034256
0.14349461 0.56113155 0.59675664
0.40611149 0.40438849 0.36083655
0.51731138 0.32978437 0.54186932
0.29304912 0.64221861 0.52383485
0.46404453 0.55368963 0.58585519
0.42096625 0.45701750 0.53407684
0.26727418 0.52193324 0.52645807
0.24938239 0.48769863 0.42368522
0.20314472 0.50951811 0.59584848
0.43189819 0.46588258 0.42518984
0.45762332 0.36118251 0.57014441
position of ions in cartesian coordinates (Angst):
12.77013580 7.28236245 8.95341315
13.21130700 7.20986790 9.87486375
13.52045960 7.16812470 8.26577520
3.11564440 7.73377035 5.53116930
4.28011480 9.09637740 5.48235585
4.49449700 7.69674300 4.39526745
2.31059860 8.16896340 9.86569140
3.08104700 9.50114475 8.95846275
2.22915600 8.18835780 8.08151760
8.47913020 6.38481105 4.42258365
8.48696980 5.04166515 5.60309715
7.02001040 6.06748545 5.41379085
10.67966600 4.02168015 8.59869645
10.73565140 5.27643975 7.16113170
12.15577100 6.45872865 8.85418785
5.03641300 10.30108695 7.56375945
6.20647600 9.95944410 8.85039585
6.68342700 9.79002630 7.14329235
8.90691960 9.25402305 8.37647580
9.11009280 8.31506985 9.87535455
10.36861400 8.25720510 8.62039305
6.59702620 6.63658335 9.61712640
6.30609960 5.62572960 8.20231125
6.63494660 6.63278205 8.51406225
4.17894340 7.99975335 5.40513840
2.86989220 8.41697325 8.95134960
8.12222980 6.06582735 5.41254825
10.34622760 4.94676555 8.12803980
5.86098240 9.63327915 7.85752275
9.28089060 8.30534445 8.78782785
8.41932500 6.85526250 8.01115260
5.34548360 7.82899860 7.89687105
4.98764780 7.31547945 6.35527830
4.06289440 7.64277165 8.93772720
8.63796380 6.98823870 6.37784760
9.15246640 5.41773765 8.55216615
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 0.886 (default was 0.709)
energy cutoff for augmentation 1600.0
for species 2 augmentation radius 0.650 (default was 0.520)
energy cutoff for augmentation 1600.0
for species 3 augmentation radius 0.874 (default was 0.699)
energy cutoff for augmentation 1600.0
for species 4 augmentation radius 1.237 (default was 0.989)
energy cutoff for augmentation 1600.0
for species 5 augmentation radius 0.902 (default was 0.722)
energy cutoff for augmentation 1600.0
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 340022. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5610. kBytes
fftplans : 59758. kBytes
grid : 161733. kBytes
one-center: 110. kBytes
HF : 23. kBytes
wavefun : 82788. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2537
Maximum index for augmentation-charges 1509 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2262288E+03 (-0.2176639E+00)
number of electron 86.9999986 magnetization
augmentation part 3.5707610 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8872.61351322
-exchange EXHF = 207.34186717
-V(xc)+E(xc) XCENC = 210.97593272
PAW double counting = 7576.71101795 -7558.52276632
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1177.90700545
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.22878095 eV
energy without entropy = -226.17236199 energy(sigma->0) = -226.20997463
exchange ACFDT corr. = -0.52793520 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1606496E+00 (-0.1145799E+00)
number of electron 86.9999986 magnetization
augmentation part 3.5701332 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8879.64131843
-exchange EXHF = 207.72609790
-V(xc)+E(xc) XCENC = 211.19951965
PAW double counting = 7982.25495210 -7963.98585775
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.72851020
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.38943052 eV
energy without entropy = -226.33301156 energy(sigma->0) = -226.37062420
exchange ACFDT corr. = -0.52420463 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7831347E-01 (-0.3792407E-01)
number of electron 86.9999986 magnetization
augmentation part 3.5655306 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8879.68605937
-exchange EXHF = 207.85164734
-V(xc)+E(xc) XCENC = 211.20183259
PAW double counting = 8471.21497846 -8452.86409190
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.97173732
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.46774399 eV
energy without entropy = -226.41132503 energy(sigma->0) = -226.44893767
exchange ACFDT corr. = -0.52106620 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2430801E-01 (-0.1101850E-01)
number of electron 86.9999986 magnetization
augmentation part 3.5648091 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8878.53189736
-exchange EXHF = 207.89636602
-V(xc)+E(xc) XCENC = 211.17484297
PAW double counting = 8853.33430382 -8834.91544002
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1173.23591363
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.49205200 eV
energy without entropy = -226.43563304 energy(sigma->0) = -226.47324568
exchange ACFDT corr. = -0.52060880 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.7044137E-02 (-0.4080620E-02)
number of electron 86.9999986 magnetization
augmentation part 3.5664736 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8879.37855251
-exchange EXHF = 207.96818797
-V(xc)+E(xc) XCENC = 211.21093752
PAW double counting = 9078.80830684 -9060.35982490
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1172.53383726
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.49909613 eV
energy without entropy = -226.44267718 energy(sigma->0) = -226.48028981
exchange ACFDT corr. = -0.52157376 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2764903E-02 (-0.1955604E-02)
number of electron 86.9999986 magnetization
augmentation part 3.5680188 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8880.38337130
-exchange EXHF = 208.01758894
-V(xc)+E(xc) XCENC = 211.24779146
PAW double counting = 9184.36794897 -9165.91720098
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.62030433
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.50186104 eV
energy without entropy = -226.44544208 energy(sigma->0) = -226.48305472
exchange ACFDT corr. = -0.52263340 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1393066E-02 (-0.9375950E-03)
number of electron 86.9999986 magnetization
augmentation part 3.5688058 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8880.69665104
-exchange EXHF = 208.03130483
-V(xc)+E(xc) XCENC = 211.26046229
PAW double counting = 9220.25519274 -9201.81182042
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.32742870
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.50325410 eV
energy without entropy = -226.44683514 energy(sigma->0) = -226.48444778
exchange ACFDT corr. = -0.52333701 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.6593893E-03 (-0.3662640E-03)
number of electron 86.9999986 magnetization
augmentation part 3.5691991 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8880.68961478
-exchange EXHF = 208.03160931
-V(xc)+E(xc) XCENC = 211.26277327
PAW double counting = 9222.53428399 -9204.09805105
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.33060043
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.50391349 eV
energy without entropy = -226.44749453 energy(sigma->0) = -226.48510717
exchange ACFDT corr. = -0.52372561 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.2530481E-03 (-0.1310548E-03)
number of electron 86.9999986 magnetization
augmentation part 3.5693871 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8880.71423552
-exchange EXHF = 208.03224881
-V(xc)+E(xc) XCENC = 211.26496235
PAW double counting = 9214.33212225 -9195.90071259
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.30423804
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.50416654 eV
energy without entropy = -226.44774758 energy(sigma->0) = -226.48536022
exchange ACFDT corr. = -0.52392959 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.8971481E-04 (-0.4935395E-04)
number of electron 86.9999986 magnetization
augmentation part 3.5694114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8880.77399911
-exchange EXHF = 208.03369354
-V(xc)+E(xc) XCENC = 211.26705537
PAW double counting = 9206.43727629 -9188.00846356
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.24550500
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.50425626 eV
energy without entropy = -226.44783730 energy(sigma->0) = -226.48544994
exchange ACFDT corr. = -0.52403571 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.3400237E-04 (-0.2064804E-04)
number of electron 86.9999986 magnetization
augmentation part 3.5693711 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8880.80037824
-exchange EXHF = 208.03422751
-V(xc)+E(xc) XCENC = 211.26765664
PAW double counting = 9201.38836291 -9182.96039479
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.21945049
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.50429026 eV
energy without entropy = -226.44787130 energy(sigma->0) = -226.48548394
exchange ACFDT corr. = -0.52409124 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 0
total energy-change (2. order) :-0.1434193E-04 (-0.8607210E-05)
number of electron 86.9999986 magnetization
augmentation part 3.5693570 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5917.08715633
-Hartree energ DENC = -8880.80184291
-exchange EXHF = 208.03439130
-V(xc)+E(xc) XCENC = 211.26756710
PAW double counting = 9199.10274964 -9180.67468930
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1171.21816663
atomic energy EATOM = 3464.40647177
---------------------------------------------------
free energy TOTEN = -226.50430460 eV
energy without entropy = -226.44788564 energy(sigma->0) = -226.48549828
exchange ACFDT corr. = -0.52412484 see jH, gK, PRB 81, 115126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------