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 2024.09.18 21:01:18
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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
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
POTCAR: PAW_PBE Cl 06Sep2000
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
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
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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.998 0.459 0.074- 3 2.33 22 2.39 12 2.40 18 2.44
2 0.986 0.540 0.436- 43 1.66 23 2.35 4 2.35 11 2.38
3 0.249 0.460 0.195- 1 2.33 10 2.33 4 2.38 20 2.38
4 0.237 0.540 0.311- 44 1.70 21 2.35 2 2.35 3 2.38
5 0.982 0.234 0.431- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.232 0.234 0.316- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.982 0.306 0.061- 8 2.34 27 2.34 18 2.37
8 0.232 0.306 0.185- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.982 0.383 0.435- 10 2.34 29 2.34 11 2.36 16 2.37
10 0.232 0.383 0.311- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.990 0.461 0.553- 32 2.34 9 2.36 2 2.38 13 2.38
12 0.995 0.537 0.950- 45 1.69 14 2.32 33 2.37 1 2.40
13 0.236 0.463 0.687- 30 2.37 11 2.38 19 2.42 14 2.43
14 0.225 0.542 0.812- 41 1.72 12 2.32 31 2.34 13 2.43
15 0.232 0.234 0.816- 51 1.64 34 2.29 17 2.33
16 0.982 0.306 0.561- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.232 0.306 0.685- 15 2.33 16 2.34 19 2.37
18 0.982 0.383 0.935- 19 2.34 38 2.34 7 2.37 1 2.44
19 0.232 0.383 0.811- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.490 0.463 0.056- 48 2.07 3 2.38 22 2.38 37 2.41 31 2.46
21 0.492 0.540 0.432- 42 1.70 23 2.35 4 2.35 30 2.41
22 0.735 0.459 0.192- 29 2.33 23 2.34 20 2.38 1 2.39
23 0.741 0.538 0.306- 46 1.70 22 2.34 2 2.35 21 2.35
24 0.482 0.234 0.431- 6 2.29 25 2.29
25 0.732 0.234 0.316- 52 1.69 24 2.29 5 2.29 27 2.33
26 0.482 0.306 0.061- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.732 0.306 0.185- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.482 0.383 0.435- 10 2.34 29 2.34 30 2.38
29 0.732 0.383 0.311- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.484 0.461 0.557- 32 2.35 13 2.37 28 2.38 21 2.41
31 0.468 0.547 0.943- 47 1.68 14 2.34 33 2.38 20 2.46
32 0.739 0.460 0.676- 11 2.34 30 2.35 33 2.41 38 2.44
33 0.732 0.525 0.839- 48 1.74 12 2.37 31 2.38 32 2.41
34 0.482 0.234 0.931- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.732 0.234 0.816- 54 1.67 34 2.29 36 2.33
36 0.732 0.306 0.685- 35 2.33 16 2.34 38 2.37
37 0.482 0.383 0.935- 19 2.34 38 2.34 26 2.37 20 2.41
38 0.732 0.383 0.811- 18 2.34 37 2.34 36 2.37 32 2.44
39 0.203 0.658 0.817- 41 1.71 56 2.11
40 0.509 0.659 0.510- 42 1.62 57 2.03 55 2.04 58 2.06
41 0.185 0.600 0.735- 39 1.71 14 1.72
42 0.506 0.595 0.520- 40 1.62 21 1.70
43 0.958 0.590 0.533- 59 0.99 2 1.66
44 0.248 0.591 0.211- 60 1.01 4 1.70
45 0.000 0.592 0.039- 61 1.01 12 1.69
46 0.749 0.588 0.204- 62 1.00 23 1.70
47 0.488 0.599 0.038- 63 1.01 31 1.68
48 0.692 0.469 0.930- 64 1.00 33 1.74 20 2.07
49 0.966 0.180 0.528- 67 0.97 5 1.73
50 0.228 0.179 0.219- 68 0.98 6 1.72
51 0.162 0.174 0.790- 69 0.99 15 1.64
52 0.759 0.179 0.228- 70 0.99 25 1.69
53 0.492 0.181 0.028- 71 0.99 34 1.70
54 0.800 0.177 0.752- 72 1.00 35 1.67
55 0.280 0.685 0.437- 40 2.04
56 0.030 0.707 0.717- 39 2.11
57 0.708 0.688 0.407- 40 2.03
58 0.536 0.688 0.686- 40 2.06
59 0.045 0.597 0.598- 43 0.99
60 0.147 0.594 0.151- 44 1.01
61 0.899 0.595 0.099- 45 1.01
62 0.646 0.594 0.147- 46 1.00
63 0.393 0.601 0.102- 47 1.01
64 0.798 0.447 0.946- 48 1.00
65 0.233 0.806 0.477- 74 1.02
66 0.314 0.796 0.339- 74 1.02
67 0.976 0.145 0.489- 49 0.97
68 0.111 0.169 0.194- 50 0.98
69 0.035 0.169 0.774- 51 0.99
70 0.676 0.175 0.159- 52 0.99
71 0.392 0.177 0.085- 53 0.99
72 0.837 0.179 0.663- 54 1.00
73 0.259 0.856 0.383- 74 1.02
74 0.316 0.822 0.412- 66 1.02 73 1.02 65 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.998115410 0.458780800 0.073988870
0.985951800 0.540355090 0.435913950
0.248952840 0.460248310 0.194852330
0.237283430 0.539860030 0.311191710
0.982194330 0.233576860 0.430643760
0.232194330 0.233576860 0.315658360
0.982194330 0.306494220 0.061260900
0.232194330 0.306494220 0.185041220
0.982194330 0.382998350 0.434873350
0.232194330 0.382998350 0.311428770
0.990201550 0.461049770 0.553285490
0.994605940 0.537298390 0.950119930
0.235809000 0.462634150 0.687320630
0.225430300 0.542297200 0.812040560
0.232194330 0.233576860 0.815658360
0.982194330 0.306494220 0.561260900
0.232194330 0.306494220 0.685041220
0.982194330 0.382998350 0.934873350
0.232194330 0.382998350 0.811428770
0.489842730 0.462681410 0.056129840
0.492324720 0.539889080 0.431538590
0.734778180 0.459291120 0.191607630
0.741455820 0.537556260 0.305782710
0.482194330 0.233576860 0.430643760
0.732194330 0.233576860 0.315658360
0.482194330 0.306494220 0.061260900
0.732194330 0.306494220 0.185041220
0.482194330 0.382998350 0.434873350
0.732194330 0.382998350 0.311428770
0.484136700 0.461443640 0.556620570
0.468128320 0.546797420 0.943225560
0.739186260 0.460101280 0.676333420
0.731820190 0.524819840 0.839434590
0.482194330 0.233576860 0.930643760
0.732194330 0.233576860 0.815658360
0.732194330 0.306494220 0.685041220
0.482194330 0.382998350 0.934873350
0.732194330 0.382998350 0.811428770
0.202683580 0.658099540 0.816994930
0.509456540 0.658875130 0.509991860
0.185413550 0.600423100 0.735206510
0.506115270 0.594978280 0.519858930
0.957607000 0.590425740 0.532721500
0.247538630 0.591133650 0.210771900
0.000073290 0.592291810 0.038672330
0.748563720 0.588447840 0.203782430
0.487939430 0.599096190 0.037603710
0.692369350 0.469388020 0.930437750
0.966322680 0.179860350 0.527873530
0.228316890 0.179462240 0.219412980
0.161641910 0.173599920 0.790022520
0.758754320 0.178715470 0.228155780
0.492399430 0.181032560 0.028039320
0.800326280 0.177179150 0.751733310
0.280283820 0.684963590 0.437296750
0.029970400 0.706571880 0.716860770
0.708003640 0.688178650 0.407396050
0.535923740 0.687910220 0.686331480
0.045261970 0.597169930 0.597615570
0.146999260 0.594201920 0.151492390
0.898740940 0.594675960 0.098636560
0.645938710 0.593501460 0.147422620
0.392969240 0.601040590 0.102285570
0.798477220 0.447310960 0.946245000
0.233182700 0.805825810 0.477027920
0.313871560 0.796064980 0.339052750
0.976202800 0.145382410 0.488705080
0.110787690 0.168738780 0.194427390
0.035453370 0.168595960 0.774059610
0.675920480 0.174710880 0.158801710
0.391844900 0.177118320 0.084925970
0.837378370 0.178995910 0.663177630
0.258768880 0.855822070 0.382590730
0.315637950 0.821531600 0.412372010
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
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 186
number of dos NEDOS = 301 number of ions NIONS = 74
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 14 4 15 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 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. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.13E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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 40
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 : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.99811541 0.45878080 0.07398887
0.98595180 0.54035509 0.43591395
0.24895284 0.46024831 0.19485233
0.23728343 0.53986003 0.31119171
0.98219433 0.23357686 0.43064376
0.23219433 0.23357686 0.31565836
0.98219433 0.30649422 0.06126090
0.23219433 0.30649422 0.18504122
0.98219433 0.38299835 0.43487335
0.23219433 0.38299835 0.31142877
0.99020155 0.46104977 0.55328549
0.99460594 0.53729839 0.95011993
0.23580900 0.46263415 0.68732063
0.22543030 0.54229720 0.81204056
0.23219433 0.23357686 0.81565836
0.98219433 0.30649422 0.56126090
0.23219433 0.30649422 0.68504122
0.98219433 0.38299835 0.93487335
0.23219433 0.38299835 0.81142877
0.48984273 0.46268141 0.05612984
0.49232472 0.53988908 0.43153859
0.73477818 0.45929112 0.19160763
0.74145582 0.53755626 0.30578271
0.48219433 0.23357686 0.43064376
0.73219433 0.23357686 0.31565836
0.48219433 0.30649422 0.06126090
0.73219433 0.30649422 0.18504122
0.48219433 0.38299835 0.43487335
0.73219433 0.38299835 0.31142877
0.48413670 0.46144364 0.55662057
0.46812832 0.54679742 0.94322556
0.73918626 0.46010128 0.67633342
0.73182019 0.52481984 0.83943459
0.48219433 0.23357686 0.93064376
0.73219433 0.23357686 0.81565836
0.73219433 0.30649422 0.68504122
0.48219433 0.38299835 0.93487335
0.73219433 0.38299835 0.81142877
0.20268358 0.65809954 0.81699493
0.50945654 0.65887513 0.50999186
0.18541355 0.60042310 0.73520651
0.50611527 0.59497828 0.51985893
0.95760700 0.59042574 0.53272150
0.24753863 0.59113365 0.21077190
0.00007329 0.59229181 0.03867233
0.74856372 0.58844784 0.20378243
0.48793943 0.59909619 0.03760371
0.69236935 0.46938802 0.93043775
0.96632268 0.17986035 0.52787353
0.22831689 0.17946224 0.21941298
0.16164191 0.17359992 0.79002252
0.75875432 0.17871547 0.22815578
0.49239943 0.18103256 0.02803932
0.80032628 0.17717915 0.75173331
0.28028382 0.68496359 0.43729675
0.02997040 0.70657188 0.71686077
0.70800364 0.68817865 0.40739605
0.53592374 0.68791022 0.68633148
0.04526197 0.59716993 0.59761557
0.14699926 0.59420192 0.15149239
0.89874094 0.59467596 0.09863656
0.64593871 0.59350146 0.14742262
0.39296924 0.60104059 0.10228557
0.79847722 0.44731096 0.94624500
0.23318270 0.80582581 0.47702792
0.31387156 0.79606498 0.33905275
0.97620280 0.14538241 0.48870508
0.11078769 0.16873878 0.19442739
0.03545337 0.16859596 0.77405961
0.67592048 0.17471088 0.15880171
0.39184490 0.17711832 0.08492597
0.83737837 0.17899591 0.66317763
0.25876888 0.85582207 0.38259073
0.31563795 0.82153160 0.41237201
position of ions in cartesian coordinates (Angst):
7.64865820 11.61917430 0.80183662
7.55544724 13.68514108 4.72411281
1.90775051 11.65634075 2.11166536
1.81832665 13.67260309 3.37246547
7.52665337 5.91561427 4.66699839
1.77932837 5.91561427 3.42087172
7.52665337 7.76233391 0.66390030
1.77932837 7.76233391 2.00533981
7.52665337 9.69989281 4.71283556
1.77932837 9.69989281 3.37503455
7.58801350 11.67663868 5.99609871
7.62176478 13.60772648 10.29669671
1.80702795 11.71676501 7.44867237
1.72749493 13.73432735 8.80029468
1.77932837 5.91561427 8.83950172
7.52665337 7.76233391 6.08253030
1.77932837 7.76233391 7.42396981
7.52665337 9.69989281 10.13146556
1.77932837 9.69989281 8.79366455
3.75371382 11.71796193 0.60829367
3.77273356 13.67333882 4.67669590
5.63067867 11.63209876 2.07650170
5.68185009 13.61425735 3.31384673
3.69510337 5.91561427 4.66699839
5.61087837 5.91561427 3.42087172
3.69510337 7.76233391 0.66390030
5.61087837 7.76233391 2.00533981
3.69510337 9.69989281 4.71283556
5.61087837 9.69989281 3.37503455
3.70998795 11.68661392 6.03224184
3.58731413 13.84830082 10.22198063
5.66445823 11.65261704 7.32960112
5.60801130 13.29169223 9.09717090
3.69510337 5.91561427 10.08562839
5.61087837 5.91561427 8.83950172
5.61087837 7.76233391 7.42396981
3.69510337 9.69989281 10.13146556
5.61087837 9.69989281 8.79366455
1.55318454 16.66716057 8.85398648
3.90401641 16.68680332 5.52691438
1.42084258 15.20643552 7.96762410
3.87841193 15.06853891 5.63384639
7.33823820 14.95324038 5.77324140
1.89691328 14.97116905 2.28418988
0.00056163 15.00050084 0.41910210
5.73631864 14.90314769 2.20844318
3.73912865 15.17282993 0.40752118
5.30569557 11.88781487 10.08339581
7.40502733 4.55517920 5.72070269
1.74961516 4.54509658 2.37783551
1.23867812 4.39662629 8.56167946
5.81441023 4.52618374 2.47258351
3.77330607 4.58486682 0.30386940
6.13298032 4.48727459 8.14672933
2.14784294 17.34752487 4.73909858
0.22966617 17.89478075 7.76880655
5.42550269 17.42895013 4.41505692
4.10683721 17.42215181 7.43795269
0.34684700 15.12404508 6.47651531
1.12647003 15.04887667 1.64176242
6.88714170 15.06088230 1.06895005
4.94989293 15.03113668 1.59765726
3.01136258 15.22207419 1.10849532
6.11881078 11.32868684 10.25470309
1.78690235 20.40850563 5.16967560
2.40522915 20.16130090 3.67440281
7.48073968 3.68198399 5.29622402
0.84897715 4.27351209 2.10706018
0.27168272 4.26989500 8.38868525
5.17964623 4.42476269 1.72097542
3.00274665 4.48573400 0.92036482
6.41691419 4.53328622 7.18702840
1.98297180 21.67472091 4.14623521
2.41876517 20.80627361 4.46898269
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)