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 2024.09.13 18:17:09
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
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 = 2
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
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.622 0.360 0.485- 2 1.04 3 1.05
2 0.637 0.378 0.549- 1 1.04
3 0.611 0.293 0.491- 1 1.05
4 0.287 0.752 0.683- 25 1.10
5 0.202 0.710 0.684- 25 1.11
6 0.264 0.662 0.756- 25 1.10
7 0.340 0.749 0.364- 26 1.11
8 0.267 0.809 0.399- 26 1.11
9 0.348 0.847 0.432- 26 1.10
10 0.161 0.398 0.652- 27 1.10
11 0.245 0.358 0.639- 27 1.10
12 0.230 0.475 0.658- 27 1.10
13 0.339 0.168 0.491- 28 1.14
14 0.254 0.205 0.506- 28 1.15
15 0.293 0.203 0.394- 28 1.14
16 0.160 0.723 0.510- 29 1.10
17 0.180 0.676 0.405- 29 1.10
18 0.151 0.606 0.493- 29 1.10
19 0.186 0.468 0.339- 30 1.10
20 0.263 0.424 0.294- 30 1.11
21 0.203 0.351 0.346- 30 1.09
22 0.324 0.562 0.394- 24 1.12
23 0.359 0.536 0.500- 24 1.11
24 0.311 0.542 0.464- 23 1.11 22 1.12 32 1.91 31 1.95
25 0.256 0.692 0.690- 6 1.10 4 1.10 5 1.11 33 1.42
26 0.318 0.787 0.419- 9 1.10 7 1.11 8 1.11 34 1.42
27 0.211 0.414 0.625- 11 1.10 10 1.10 12 1.10 35 1.42
28 0.302 0.221 0.467- 15 1.14 13 1.14 14 1.15 36 1.51
29 0.182 0.664 0.477- 16 1.10 18 1.10 17 1.10 32 1.87
30 0.226 0.417 0.348- 21 1.09 19 1.10 20 1.11 31 1.87
31 0.268 0.426 0.459- 35 1.67 30 1.87 24 1.95 36 2.04
32 0.270 0.645 0.516- 33 1.65 34 1.67 29 1.87 24 1.91
33 0.274 0.627 0.625- 25 1.42 32 1.65
34 0.316 0.736 0.499- 26 1.42 32 1.67
35 0.205 0.426 0.532- 27 1.42 31 1.67
36 0.326 0.315 0.480- 28 1.51 31 2.04
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 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.622321620 0.360483570 0.484905700
0.637309010 0.378001760 0.549281160
0.610882030 0.292580280 0.491270670
0.286517330 0.752484770 0.683252650
0.202457410 0.710218390 0.684303250
0.264311800 0.662305430 0.755882180
0.340082130 0.749392870 0.363659630
0.266978110 0.809421680 0.398987130
0.348463760 0.846596710 0.431870930
0.160604760 0.398210770 0.651601020
0.244605090 0.357619770 0.639337120
0.229776000 0.474673090 0.657690440
0.338874000 0.167987130 0.491420440
0.254153620 0.205438610 0.505812060
0.292533420 0.202826280 0.394463320
0.160494720 0.723141850 0.509905850
0.179978830 0.675752890 0.404615760
0.150997960 0.606194870 0.492591170
0.186236110 0.467796030 0.338589670
0.262658540 0.423655760 0.293839460
0.202814430 0.351276380 0.346411040
0.323992070 0.561785810 0.394427140
0.359414240 0.536037290 0.499893500
0.311066720 0.542098980 0.464312910
0.255816470 0.691684440 0.689737630
0.317508890 0.787098750 0.419402050
0.210700170 0.413674890 0.625421120
0.302341270 0.220825220 0.467017230
0.182374970 0.664480610 0.477113520
0.225797510 0.417468510 0.348459870
0.268006320 0.425516010 0.459411950
0.269707870 0.644562470 0.516256850
0.274008690 0.626814880 0.624911210
0.315823510 0.735518260 0.498785580
0.204692930 0.426077750 0.531721340
0.326267090 0.315491780 0.479677180
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: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.025000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.033333333 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.500000000
Length of vectors
0.025000000 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 8 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 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.025000 0.000000 0.000000 1.000000
0.000000 0.033333 0.000000 1.000000
0.000000 0.000000 0.033333 1.000000
0.025000 0.033333 0.000000 1.000000
0.025000 0.000000 0.033333 1.000000
0.000000 0.033333 0.033333 1.000000
0.025000 0.033333 0.033333 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 80
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 = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 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 = 200; 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= -0.914E-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 = 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 = 0.31E-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 = 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
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 36
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 : 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
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.02500000 0.00000000 0.00000000 0.125
0.00000000 0.03333333 0.00000000 0.125
0.00000000 0.00000000 0.03333333 0.125
0.02500000 0.03333333 0.00000000 0.125
0.02500000 0.00000000 0.03333333 0.125
0.00000000 0.03333333 0.03333333 0.125
0.02500000 0.03333333 0.03333333 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.62232162 0.36048357 0.48490570
0.63730901 0.37800176 0.54928116
0.61088203 0.29258028 0.49127067
0.28651733 0.75248477 0.68325265
0.20245741 0.71021839 0.68430325
0.26431180 0.66230543 0.75588218
0.34008213 0.74939287 0.36365963
0.26697811 0.80942168 0.39898713
0.34846376 0.84659671 0.43187093
0.16060476 0.39821077 0.65160102
0.24460509 0.35761977 0.63933712
0.22977600 0.47467309 0.65769044
0.33887400 0.16798713 0.49142044
0.25415362 0.20543861 0.50581206
0.29253342 0.20282628 0.39446332
0.16049472 0.72314185 0.50990585
0.17997883 0.67575289 0.40461576
0.15099796 0.60619487 0.49259117
0.18623611 0.46779603 0.33858967
0.26265854 0.42365576 0.29383946
0.20281443 0.35127638 0.34641104
0.32399207 0.56178581 0.39442714
0.35941424 0.53603729 0.49989350
0.31106672 0.54209898 0.46431291
0.25581647 0.69168444 0.68973763
0.31750889 0.78709875 0.41940205
0.21070017 0.41367489 0.62542112
0.30234127 0.22082522 0.46701723
0.18237497 0.66448061 0.47711352
0.22579751 0.41746851 0.34845987
0.26800632 0.42551601 0.45941195
0.26970787 0.64456247 0.51625685
0.27400869 0.62681488 0.62491121
0.31582351 0.73551826 0.49878558
0.20469293 0.42607775 0.53172134
0.32626709 0.31549178 0.47967718
position of ions in cartesian coordinates (Angst):
12.44643240 5.40725355 7.27358550
12.74618020 5.67002640 8.23921740
12.21764060 4.38870420 7.36906005
5.73034660 11.28727155 10.24878975
4.04914820 10.65327585 10.26454875
5.28623600 9.93458145 11.33823270
6.80164260 11.24089305 5.45489445
5.33956220 12.14132520 5.98480695
6.96927520 12.69895065 6.47806395
3.21209520 5.97316155 9.77401530
4.89210180 5.36429655 9.59005680
4.59552000 7.12009635 9.86535660
6.77748000 2.51980695 7.37130660
5.08307240 3.08157915 7.58718090
5.85066840 3.04239420 5.91694980
3.20989440 10.84712775 7.64858775
3.59957660 10.13629335 6.06923640
3.01995920 9.09292305 7.38886755
3.72472220 7.01694045 5.07884505
5.25317080 6.35483640 4.40759190
4.05628860 5.26914570 5.19616560
6.47984140 8.42678715 5.91640710
7.18828480 8.04055935 7.49840250
6.22133440 8.13148470 6.96469365
5.11632940 10.37526660 10.34606445
6.35017780 11.80648125 6.29103075
4.21400340 6.20512335 9.38131680
6.04682540 3.31237830 7.00525845
3.64749940 9.96720915 7.15670280
4.51595020 6.26202765 5.22689805
5.36012640 6.38274015 6.89117925
5.39415740 9.66843705 7.74385275
5.48017380 9.40222320 9.37366815
6.31647020 11.03277390 7.48178370
4.09385860 6.39116625 7.97582010
6.52534180 4.73237670 7.19515770
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 81810
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 81748
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 81748
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 81700
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 81700
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 81676
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 81648
maximum and minimum number of plane-waves per node : 81909 81648
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -33 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)
total amount of memory used by VASP MPI-rank0 1277122. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4063. kBytes
fftplans : 87706. kBytes
grid : 314101. kBytes
one-center: 221. kBytes
wavefun : 841031. 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
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 87.0000000 magnetization 36.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2523
Maximum index for augmentation-charges 2274 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
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 : 3104
total energy-change (2. order) : 0.6630659E+03 (-0.2092764E+04)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8178.29185792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.52934556
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00476604
eigenvalues EBANDS = -546.78852900
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.06585041 eV
energy without entropy = 663.06108438 energy(sigma->0) = 663.06426174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.5664490E+03 (-0.5145323E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8178.29185792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.52934556
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00522016
eigenvalues EBANDS = -1113.23794801
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 96.61688553 eV
energy without entropy = 96.61166537 energy(sigma->0) = 96.61514548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.2415979E+03 (-0.2394053E+03)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8178.29185792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.52934556
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = -0.02507501
eigenvalues EBANDS = -1354.80555318
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.98101481 eV
energy without entropy = -144.95593980 energy(sigma->0) = -144.97265647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.2232413E+02 (-0.2212221E+02)
number of electron 87.0000000 magnetization 36.0000000
augmentation part 87.0000000 magnetization 36.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8178.29185792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.52934556
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00395089
eigenvalues EBANDS = -1377.15870755
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.30514328 eV
energy without entropy = -167.30909417 energy(sigma->0) = -167.30646025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.4864041E+00 (-0.4852268E+00)
number of electron 86.9999982 magnetization 30.9695107
augmentation part 4.2121494 magnetization 30.1132223
Broyden mixing:
rms(total) = 0.41249E+01 rms(broyden)= 0.41219E+01
rms(prec ) = 0.42982E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8178.29185792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.52934556
PAW double counting = 2564.72054280 -2541.99018201
entropy T*S EENTRO = 0.00567841
eigenvalues EBANDS = -1377.64683917
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.79154738 eV
energy without entropy = -167.79722579 energy(sigma->0) = -167.79344019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2984
total energy-change (2. order) : 0.9863534E+02 (-0.2438592E+02)
number of electron 86.9999974 magnetization 26.4943550
augmentation part 3.7841165 magnetization 25.1758602
Broyden mixing:
rms(total) = 0.19899E+01 rms(broyden)= 0.19887E+01
rms(prec ) = 0.20721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9132
0.9132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8376.92863243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.36244217
PAW double counting = 4098.71785118 -4078.11545373
entropy T*S EENTRO = 0.00581414
eigenvalues EBANDS = -1175.07999547
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.15620918 eV
energy without entropy = -69.16202333 energy(sigma->0) = -69.15814723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) :-0.5004714E+02 (-0.3884923E+01)
number of electron 86.9999973 magnetization 22.5954413
augmentation part 3.5056428 magnetization 21.3382117
Broyden mixing:
rms(total) = 0.12806E+01 rms(broyden)= 0.12803E+01
rms(prec ) = 0.13188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9045
1.0297 0.7793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8476.39653987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.96706565
PAW double counting = 5446.42421366 -5426.47497702
entropy T*S EENTRO = 0.00579866
eigenvalues EBANDS = -1088.61067435
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.20334833 eV
energy without entropy = -119.20914698 energy(sigma->0) = -119.20528121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) :-0.1448249E+02 (-0.6177498E+00)
number of electron 86.9999973 magnetization 16.9365193
augmentation part 3.5032575 magnetization 15.7572228
Broyden mixing:
rms(total) = 0.84006E+00 rms(broyden)= 0.83999E+00
rms(prec ) = 0.86348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1466
1.6496 1.1338 0.6563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8511.84240991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.40330500
PAW double counting = 6210.85222255 -6190.74850203
entropy T*S EENTRO = 0.00587201
eigenvalues EBANDS = -1059.23809308
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.68584052 eV
energy without entropy = -133.69171253 energy(sigma->0) = -133.68779785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.2719785E+02 (-0.1223080E+01)
number of electron 86.9999975 magnetization 13.7289937
augmentation part 3.5199956 magnetization 12.6420152
Broyden mixing:
rms(total) = 0.43628E+00 rms(broyden)= 0.43612E+00
rms(prec ) = 0.44547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2352
2.1894 1.3022 0.7756 0.6737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8548.02769499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 295.66182763
PAW double counting = 6938.13835580 -6917.85394965
entropy T*S EENTRO = 0.00840567
eigenvalues EBANDS = -1031.69240235
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.88369293 eV
energy without entropy = -160.89209860 energy(sigma->0) = -160.88649482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.1158506E+02 (-0.5175148E+00)
number of electron 86.9999975 magnetization 9.7812995
augmentation part 3.4858269 magnetization 8.7397082
Broyden mixing:
rms(total) = 0.33818E+00 rms(broyden)= 0.33805E+00
rms(prec ) = 0.34574E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
1.9651 1.9651 0.8641 0.8641 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8563.36802028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.09639578
PAW double counting = 7080.25859688 -7059.93598134
entropy T*S EENTRO = 0.01059366
eigenvalues EBANDS = -1020.41210340
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.46875375 eV
energy without entropy = -172.47934741 energy(sigma->0) = -172.47228497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2864
total energy-change (2. order) :-0.8439078E+01 (-0.3959450E+00)
number of electron 86.9999975 magnetization 5.7407814
augmentation part 3.4643687 magnetization 4.7690518
Broyden mixing:
rms(total) = 0.22503E+00 rms(broyden)= 0.22495E+00
rms(prec ) = 0.22903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4300
2.6676 2.5347 1.1616 0.8943 0.7135 0.6082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 6.34847707
Ewald energy TEWEN = 5592.45352314
-Hartree energ DENC = -8565.83719725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.58754695
PAW double counting = 6977.32944471 -6956.91810966
entropy T*S EENTRO = 0.00859899
eigenvalues EBANDS = -1019.95988086
atomic energy EATOM = 3504.07976474
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.90783217 eV
energy without entropy = -180.91643116 energy(sigma->0) = -180.91069850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------