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 2025.08.09 21:07:58
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 = Opt_Optical_PMDAPDA2
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
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 = .TRUE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.32 0.75 0.73
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
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 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 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
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 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!!)
POSCAR: Opt_Optical_PMDAPDA2
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 0.857 0.566 0.840- 4 1.39 2 1.41 7 1.54
2 0.868 0.540 0.980- 1 1.41 3 1.42 8 1.56
3 0.809 0.626 0.077- 33 1.09 6 1.42 2 1.42
4 0.790 0.678 0.789- 34 1.09 5 1.39 1 1.39
5 0.731 0.764 0.884- 4 1.39 6 1.41 10 1.54
6 0.740 0.740 0.024- 5 1.41 3 1.42 9 1.56
7 0.931 0.455 0.760- 54 1.50 47 1.51 1 1.54
8 0.952 0.408 0.001- 53 1.50 47 1.53 2 1.56
9 0.664 0.855 0.100- 51 1.50 48 1.53 6 1.56
10 0.649 0.894 0.857- 52 1.50 48 1.51 5 1.54
11 0.521 0.076 0.015- 12 1.40 14 1.40 48 1.53
12 0.481 0.114 0.145- 36 1.09 11 1.40 13 1.40
13 0.396 0.227 0.163- 35 1.09 16 1.40 12 1.40
14 0.479 0.153 0.903- 37 1.09 15 1.40 11 1.40
15 0.395 0.266 0.921- 38 1.09 16 1.40 14 1.40
16 0.352 0.302 0.051- 45 1.09 15 1.40 13 1.40
17 0.549 0.486 0.558- 18 1.40 20 1.41 23 1.55
18 0.600 0.487 0.691- 19 1.40 17 1.40 24 1.54
19 0.569 0.590 0.783- 39 1.09 18 1.40 22 1.40
20 0.468 0.592 0.508- 40 1.09 17 1.41 21 1.41
21 0.435 0.694 0.601- 22 1.41 20 1.41 26 1.55
22 0.482 0.691 0.735- 19 1.40 21 1.41 25 1.54
23 0.597 0.356 0.485- 58 1.50 49 1.52 17 1.55
24 0.688 0.360 0.714- 57 1.50 49 1.51 18 1.54
25 0.423 0.812 0.814- 55 1.50 50 1.52 22 1.54
26 0.344 0.820 0.580- 56 1.50 50 1.53 21 1.55
27 0.248 0.016 0.753- 28 1.40 30 1.41 50 1.54
28 0.183 0.091 0.651- 42 1.09 27 1.40 29 1.41
29 0.102 0.203 0.687- 41 1.09 32 1.41 28 1.41
30 0.233 0.054 0.889- 43 1.09 27 1.41 31 1.41
31 0.150 0.164 0.924- 44 1.09 32 1.40 30 1.41
32 0.085 0.239 0.823- 31 1.40 29 1.41 47 1.53
33 0.815 0.607 0.186- 3 1.09
34 0.783 0.698 0.681- 4 1.09
35 0.364 0.256 0.264- 13 1.09
36 0.516 0.057 0.232- 12 1.09
37 0.513 0.126 0.801- 14 1.09
38 0.362 0.325 0.834- 15 1.09
39 0.611 0.592 0.885- 19 1.09
40 0.434 0.594 0.403- 20 1.09
41 0.052 0.262 0.608- 29 1.09
42 0.196 0.063 0.545- 28 1.09
43 0.288 0.999 0.967- 30 1.09
44 0.136 0.191 0.030- 31 1.09
45 0.285 0.388 0.065- 16 1.09
46 0.730 0.181 0.568- 49 1.07
47 0.995 0.360 0.860- 7 1.51 8 1.53 32 1.53
48 0.606 0.950 0.992- 10 1.51 9 1.53 11 1.53
49 0.683 0.277 0.585- 46 1.07 24 1.51 23 1.52
50 0.333 0.890 0.717- 25 1.52 26 1.53 27 1.54
51 0.651 0.871 0.251- 9 1.50
52 0.617 0.953 0.721- 10 1.50
53 0.986 0.342 0.133- 8 1.50
54 0.939 0.445 0.609- 7 1.50
55 0.449 0.846 0.960- 25 1.50
56 0.277 0.863 0.451- 26 1.50
57 0.762 0.324 0.841- 24 1.50
58 0.564 0.315 0.343- 23 1.50
LATTYP: Found a simple cubic cell.
ALAT = 9.8895863100
Lattice vectors:
A1 = ( 9.8895863100, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.8895863100, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.8895863100)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 967.2403
direct lattice vectors reciprocal lattice vectors
9.889586310 0.000000000 0.000000000 0.101116464 0.000000000 0.000000000
0.000000000 9.889586310 0.000000000 0.000000000 0.101116464 0.000000000
0.000000000 0.000000000 9.889586310 0.000000000 0.000000000 0.101116464
length of vectors
9.889586310 9.889586310 9.889586310 0.101116464 0.101116464 0.101116464
position of ions in fractional coordinates (direct lattice)
0.857354420 0.565542110 0.840247120
0.868131010 0.539567420 0.979542340
0.808741880 0.626385980 0.077046120
0.789502710 0.677877120 0.789328400
0.730840650 0.763826060 0.884099460
0.739868500 0.740406060 0.023984560
0.930613500 0.454666310 0.759703610
0.952288000 0.407977480 0.000707140
0.664445610 0.855492740 0.100204940
0.649414230 0.893671220 0.857231670
0.520840740 0.076487770 0.014532950
0.480820660 0.114400300 0.144856810
0.395844200 0.226687960 0.162963530
0.479302120 0.153456800 0.902625240
0.394836810 0.265601160 0.920905600
0.352377400 0.301672090 0.050835350
0.549438260 0.486004150 0.558135490
0.600171320 0.486693490 0.690833530
0.569472160 0.589901670 0.782576110
0.468416160 0.591637570 0.507797180
0.435235120 0.693969430 0.601173910
0.482264720 0.691205470 0.735205090
0.597144870 0.356141020 0.485127980
0.687765250 0.359641640 0.714027230
0.423278860 0.812363210 0.813990320
0.344274540 0.820357530 0.580439830
0.247513170 0.015619630 0.752915790
0.182976510 0.090959220 0.651310930
0.101833880 0.202649970 0.686553870
0.233386600 0.054395880 0.888975500
0.149757740 0.164097940 0.924205980
0.084728420 0.238616340 0.823326740
0.815472920 0.606774550 0.185511250
0.783180060 0.697683950 0.681265230
0.363512020 0.255532940 0.264252920
0.515580240 0.056967810 0.232115270
0.513048780 0.125998020 0.801321360
0.362151200 0.324852560 0.833761320
0.611145920 0.591635680 0.884564790
0.433859040 0.594189410 0.403142090
0.052107820 0.261667270 0.607646290
0.195907600 0.063462130 0.545243520
0.287660130 0.999482420 0.967410360
0.135575590 0.190716410 0.030119760
0.285088280 0.387927290 0.064848870
0.729695170 0.181118810 0.568043220
0.995007470 0.359704140 0.859746400
0.606499260 0.949758410 0.992489180
0.682982260 0.277374880 0.584928660
0.332768150 0.890238290 0.717487840
0.650505810 0.870674650 0.250552290
0.617382010 0.952885060 0.721345580
0.986191410 0.342232720 0.133412830
0.939247680 0.444690390 0.608849130
0.449038100 0.845725690 0.959587870
0.276955800 0.862789540 0.451298100
0.762348790 0.323596130 0.841123390
0.564059280 0.315081730 0.342888930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
----------------------------------------------------------------------------------------
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)
0.050558232 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050558232 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050558232 0.000000000 0.000000000 0.500000000
Length of vectors
0.050558232 0.050558232 0.050558232
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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
0.050558 0.000000 0.000000 1.000000
0.000000 0.050558 0.000000 1.000000
0.000000 0.000000 0.050558 1.000000
0.050558 0.050558 0.000000 1.000000
0.000000 0.050558 0.050558 1.000000
0.050558 0.000000 0.050558 1.000000
0.050558 0.050558 0.050558 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 135
number of dos NEDOS = 301 number of ions NIONS = 58
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 7320 max aug-charges IRDMAX= 4800
dimension x,y,z NGX = 70 NGY = 70 NGZ = 70
dimension x,y,z NGXF= 140 NGYF= 140 NGZF= 140
support grid NGXF= 140 NGYF= 140 NGZF= 140
ions per type = 32 14 4 8
NGX,Y,Z is equivalent to a cutoff of 11.77, 11.77, 11.77 a.u.
NGXF,Y,Z is equivalent to a cutoff of 23.53, 23.53, 23.53 a.u.
SYSTEM = Opt_Optical_PMDAPDA2
POSCAR = Opt_Optical_PMDAPDA2
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 16.13 16.13 16.13*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 = -0.00025 -0.00025 -0.00025 -0.00025
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= -0.224E-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 = 12.01 1.00 14.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 210.0000 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 = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.68 112.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.983943 1.859382 13.172388 0.968143
Thomas-Fermi vector in A = 2.115138
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = T write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
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 30
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 : 967.24
direct lattice vectors reciprocal lattice vectors
9.889586310 0.000000000 0.000000000 0.101116464 0.000000000 0.000000000
0.000000000 9.889586310 0.000000000 0.000000000 0.101116464 0.000000000
0.000000000 0.000000000 9.889586310 0.000000000 0.000000000 0.101116464
length of vectors
9.889586310 9.889586310 9.889586310 0.101116464 0.101116464 0.101116464
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05055823 0.00000000 0.00000000 0.125
0.00000000 0.05055823 0.00000000 0.125
0.00000000 0.00000000 0.05055823 0.125
0.05055823 0.05055823 0.00000000 0.125
0.00000000 0.05055823 0.05055823 0.125
0.05055823 0.00000000 0.05055823 0.125
0.05055823 0.05055823 0.05055823 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.85735442 0.56554211 0.84024712
0.86813101 0.53956742 0.97954234
0.80874188 0.62638598 0.07704612
0.78950271 0.67787712 0.78932840
0.73084065 0.76382606 0.88409946
0.73986850 0.74040606 0.02398456
0.93061350 0.45466631 0.75970361
0.95228800 0.40797748 0.00070714
0.66444561 0.85549274 0.10020494
0.64941423 0.89367122 0.85723167
0.52084074 0.07648777 0.01453295
0.48082066 0.11440030 0.14485681
0.39584420 0.22668796 0.16296353
0.47930212 0.15345680 0.90262524
0.39483681 0.26560116 0.92090560
0.35237740 0.30167209 0.05083535
0.54943826 0.48600415 0.55813549
0.60017132 0.48669349 0.69083353
0.56947216 0.58990167 0.78257611
0.46841616 0.59163757 0.50779718
0.43523512 0.69396943 0.60117391
0.48226472 0.69120547 0.73520509
0.59714487 0.35614102 0.48512798
0.68776525 0.35964164 0.71402723
0.42327886 0.81236321 0.81399032
0.34427454 0.82035753 0.58043983
0.24751317 0.01561963 0.75291579
0.18297651 0.09095922 0.65131093
0.10183388 0.20264997 0.68655387
0.23338660 0.05439588 0.88897550
0.14975774 0.16409794 0.92420598
0.08472842 0.23861634 0.82332674
0.81547292 0.60677455 0.18551125
0.78318006 0.69768395 0.68126523
0.36351202 0.25553294 0.26425292
0.51558024 0.05696781 0.23211527
0.51304878 0.12599802 0.80132136
0.36215120 0.32485256 0.83376132
0.61114592 0.59163568 0.88456479
0.43385904 0.59418941 0.40314209
0.05210782 0.26166727 0.60764629
0.19590760 0.06346213 0.54524352
0.28766013 0.99948242 0.96741036
0.13557559 0.19071641 0.03011976
0.28508828 0.38792729 0.06484887
0.72969517 0.18111881 0.56804322
0.99500747 0.35970414 0.85974640
0.60649926 0.94975841 0.99248918
0.68298226 0.27737488 0.58492866
0.33276815 0.89023829 0.71748784
0.65050581 0.87067465 0.25055229
0.61738201 0.95288506 0.72134558
0.98619141 0.34223272 0.13341283
0.93924768 0.44469039 0.60884913
0.44903810 0.84572569 0.95958787
0.27695580 0.86278954 0.45129810
0.76234879 0.32359613 0.84112339
0.56405928 0.31508173 0.34288893
position of ions in cartesian coordinates (Angst):
8.47888053 5.59297751 8.30969641
8.58545655 5.33609857 9.68726852
7.99812262 6.19469821 0.76195425
7.80785519 6.70392429 7.80613134
7.22771169 7.55392375 8.74337792
7.31699339 7.32230963 0.23719738
9.20338253 4.49646171 7.51315442
9.41773437 4.03472850 0.00699332
6.57109221 8.46046929 0.99098540
6.42243808 8.83803866 8.47766659
5.15089945 0.75643240 0.14372486
4.75511742 1.13137164 1.43257393
3.91473538 2.24185015 1.61164190
4.74009968 1.51762427 8.92659022
3.90477271 2.62668560 9.10737541
3.48486671 2.98341217 0.50274058
5.43371709 4.80637999 5.51972910
5.93544607 4.81319728 6.83205782
5.63184408 5.83388348 7.73935398
4.63244204 5.85105081 5.02190404
4.30429528 6.86307057 5.94536127
4.76939857 6.83573615 7.27087419
5.90551573 3.52208736 4.79771503
6.80171380 3.55670704 7.06143392
4.18605282 8.03393608 8.05002753
3.40473278 8.11299660 5.74030980
2.44780286 0.15447168 7.44602569
1.80956199 0.89954906 6.44119566
1.00709495 2.00412437 6.78973375
2.30809692 0.53795275 8.79159993
1.48104210 1.62286074 9.14001481
0.83792902 2.35981689 8.14236086
8.06468983 6.00074928 1.83462952
7.74532680 6.89980564 6.73743129
3.59498350 2.52711507 2.61335206
5.09887528 0.56338807 2.29552400
5.07384019 1.24606829 7.92473675
3.58152555 3.21265743 8.24555454
6.04398032 5.85103212 8.74797984
4.29068642 5.87628745 3.98690849
0.51532478 2.58778105 6.00937043
1.93744512 0.62761421 5.39223285
2.84483968 9.88446766 9.56728825
1.34078650 1.88610640 0.29787197
2.81940515 3.83644042 0.64132850
7.21638336 1.79119010 5.61771245
9.84021225 3.55732514 8.50253623
5.99802678 9.39271777 9.81530741
6.75441201 2.74312282 5.78470247
3.29093934 8.80408841 7.09565792
6.43323335 8.61061210 2.47785850
6.10565267 9.42363904 7.13380937
9.75302507 3.38454002 1.31939770
9.28877100 4.39780399 6.02126602
4.44080105 8.36387721 9.48992706
2.73897829 8.53263162 4.46315151
7.53931416 3.20023186 8.31836236
5.57831293 3.11602796 3.39102967
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 17557
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 17496
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 17496
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 17496
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 17564
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 17564
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 17564
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 17592
maximum and minimum number of plane-waves per node : 17592 17496
maximum number of plane-waves: 17592
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 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
NGX is ok and might be reduce to 70
NGY is ok and might be reduce to 70
NGZ is ok and might be reduce to 70
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 272761. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 25265. kBytes
fftplans : 32691. kBytes
grid : 80861. kBytes
one-center: 178. kBytes
wavefun : 103766. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =140 NGY =140 NGZ =140)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 210.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 7063
Maximum index for augmentation-charges 1607 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.179
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.1297831E+04 (-0.8320142E+04)
number of electron 210.0000000 magnetization
augmentation part 210.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -8926.02431114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.35631791
PAW double counting = 7094.70860984 -7132.20718639
entropy T*S EENTRO = 0.00060533
eigenvalues EBANDS = -803.48575685
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1297.83100181 eV
energy without entropy = 1297.83039648 energy(sigma->0) = 1297.83080003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2898
total energy-change (2. order) :-0.1551912E+04 (-0.1506438E+04)
number of electron 210.0000000 magnetization
augmentation part 210.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -8926.02431114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.35631791
PAW double counting = 7094.70860984 -7132.20718639
entropy T*S EENTRO = 0.01052711
eigenvalues EBANDS = -2355.40804222
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.08136179 eV
energy without entropy = -254.09188890 energy(sigma->0) = -254.08487082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2520
total energy-change (2. order) :-0.1752531E+03 (-0.1733429E+03)
number of electron 210.0000000 magnetization
augmentation part 210.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -8926.02431114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.35631791
PAW double counting = 7094.70860984 -7132.20718639
entropy T*S EENTRO = 0.01169176
eigenvalues EBANDS = -2530.66227187
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.33442679 eV
energy without entropy = -429.34611854 energy(sigma->0) = -429.33832404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2691
total energy-change (2. order) :-0.5068656E+01 (-0.5041379E+01)
number of electron 210.0000000 magnetization
augmentation part 210.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -8926.02431114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.35631791
PAW double counting = 7094.70860984 -7132.20718639
entropy T*S EENTRO = 0.01161811
eigenvalues EBANDS = -2535.73085411
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.40308267 eV
energy without entropy = -434.41470078 energy(sigma->0) = -434.40695537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2970
total energy-change (2. order) :-0.1750696E+00 (-0.1748574E+00)
number of electron 210.0000020 magnetization
augmentation part 9.5145633 magnetization
Broyden mixing:
rms(total) = 0.32404E+01 rms(broyden)= 0.32365E+01
rms(prec ) = 0.42449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -8926.02431114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 742.35631791
PAW double counting = 7094.70860984 -7132.20718639
entropy T*S EENTRO = 0.01161790
eigenvalues EBANDS = -2535.90592352
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.57815229 eV
energy without entropy = -434.58977020 energy(sigma->0) = -434.58202493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) : 0.2179524E+02 (-0.6673974E+01)
number of electron 210.0000010 magnetization
augmentation part 7.9029319 magnetization
Broyden mixing:
rms(total) = 0.20457E+01 rms(broyden)= 0.20437E+01
rms(prec ) = 0.25697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8751
0.8751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -9164.71966318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 757.44925041
PAW double counting = 10376.82029110 -10417.72181619
entropy T*S EENTRO = 0.06997997
eigenvalues EBANDS = -2287.16367907
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.78291385 eV
energy without entropy = -412.85289382 energy(sigma->0) = -412.80624051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2637
total energy-change (2. order) : 0.4208939E+01 (-0.2109614E+01)
number of electron 210.0000017 magnetization
augmentation part 8.6764903 magnetization
Broyden mixing:
rms(total) = 0.11801E+01 rms(broyden)= 0.11790E+01
rms(prec ) = 0.14554E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2561
1.9032 0.6091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -9222.72529451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 759.58749749
PAW double counting = 12273.67824957 -12314.10885339
entropy T*S EENTRO = 0.02891883
eigenvalues EBANDS = -2227.51721610
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.57397501 eV
energy without entropy = -408.60289384 energy(sigma->0) = -408.58361462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2610
total energy-change (2. order) : 0.1818907E+01 (-0.7957619E+00)
number of electron 210.0000015 magnetization
augmentation part 8.4056549 magnetization
Broyden mixing:
rms(total) = 0.49681E+00 rms(broyden)= 0.49636E+00
rms(prec ) = 0.61104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2172
2.1961 0.8588 0.5966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -9332.42177550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 766.49161811
PAW double counting = 15289.76125061 -15331.10740035
entropy T*S EENTRO = 0.02412470
eigenvalues EBANDS = -2121.98560832
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.75506764 eV
energy without entropy = -406.77919235 energy(sigma->0) = -406.76310921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2889
total energy-change (2. order) : 0.1250503E+00 (-0.1646531E+00)
number of electron 210.0000015 magnetization
augmentation part 8.2972350 magnetization
Broyden mixing:
rms(total) = 0.26679E+00 rms(broyden)= 0.26624E+00
rms(prec ) = 0.33461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2210
2.3021 1.3930 0.5944 0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 209.02498720
Ewald energy TEWEN = 714.68013677
-Hartree energ DENC = -9364.11187149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 768.32480075
PAW double counting = 16370.76369057 -16412.10352063
entropy T*S EENTRO = 0.02717837
eigenvalues EBANDS = -2092.01301800
atomic energy EATOM = 9398.77759914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.63001732 eV
energy without entropy = -406.65719569 energy(sigma->0) = -406.63907677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------