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 2025.08.08 20:03:00
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 = Optical_TIMEEV_BPDAPDA2_geo1174
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ALGO = TIMEEV
IEPSILON = 4
LHARTREE = .TRUE.
LFXC = .TRUE.
ISPIN = 1
INIWAV = 1
ISTART = 1
NBANDS = 346
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
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: Optical_TIMEEV_BPDAPDA2_geo1174
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 0.892 0.109 0.414- 4 1.38 2 1.39 7 1.46
2 0.957 0.115 0.527- 1 1.39 3 1.40 8 1.51
3 0.078 0.063 0.535- 45 1.09 2 1.40 6 1.43
4 0.937 0.048 0.310- 46 1.09 1 1.38 5 1.38
5 0.053 0.991 0.320- 47 1.09 4 1.38 6 1.42
6 0.128 0.999 0.429- 5 1.42 3 1.43 9 1.50
7 0.769 0.169 0.426- 72 1.22 67 1.43 1 1.46
8 0.871 0.178 0.619- 71 1.22 67 1.44 2 1.51
9 0.251 0.933 0.425- 10 1.42 12 1.42 6 1.50
10 0.325 0.903 0.532- 48 1.09 11 1.40 9 1.42
11 0.430 0.829 0.516- 14 1.39 10 1.40 16 1.49
12 0.293 0.888 0.307- 49 1.09 13 1.39 9 1.42
13 0.397 0.812 0.292- 50 1.09 14 1.38 12 1.39
14 0.466 0.784 0.398- 13 1.38 11 1.39 15 1.47
15 0.582 0.711 0.409- 74 1.22 68 1.43 14 1.47
16 0.519 0.773 0.609- 73 1.22 68 1.44 11 1.49
17 0.713 0.634 0.590- 18 1.41 20 1.41 68 1.43
18 0.722 0.614 0.720- 52 1.09 19 1.39 17 1.41
19 0.818 0.539 0.768- 51 1.09 22 1.39 18 1.39
20 0.803 0.578 0.511- 53 1.09 21 1.39 17 1.41
21 0.898 0.504 0.561- 54 1.09 20 1.39 22 1.39
22 0.906 0.483 0.689- 65 1.09 19 1.39 21 1.39
23 0.714 0.914 0.046- 26 1.39 24 1.40 29 1.49
24 0.717 0.937 0.917- 25 1.38 23 1.40 30 1.49
25 0.813 0.895 0.842- 55 1.09 24 1.38 28 1.41
26 0.808 0.843 0.101- 56 1.09 23 1.39 27 1.40
27 0.906 0.800 0.026- 57 1.09 26 1.40 28 1.41
28 0.912 0.826 0.897- 27 1.41 25 1.41 31 1.48
29 0.601 0.975 0.098- 76 1.22 69 1.41 23 1.49
30 0.602 0.008 0.881- 75 1.22 69 1.40 24 1.49
31 0.013 0.773 0.817- 34 1.41 32 1.42 28 1.48
32 0.110 0.698 0.866- 58 1.09 33 1.39 31 1.42
33 0.190 0.638 0.783- 36 1.39 32 1.39 38 1.49
34 0.006 0.790 0.686- 59 1.09 35 1.39 31 1.41
35 0.085 0.728 0.603- 60 1.09 36 1.38 34 1.39
36 0.175 0.651 0.655- 35 1.38 33 1.39 37 1.47
37 0.262 0.567 0.589- 78 1.23 70 1.43 36 1.47
38 0.295 0.549 0.805- 77 1.22 70 1.43 33 1.49
39 0.439 0.427 0.658- 42 1.40 40 1.41 70 1.43
40 0.517 0.375 0.752- 62 1.09 41 1.40 39 1.41
41 0.622 0.304 0.720- 61 1.09 40 1.40 44 1.40
42 0.469 0.401 0.533- 63 1.08 43 1.38 39 1.40
43 0.574 0.333 0.502- 64 1.08 42 1.38 44 1.40
44 0.653 0.282 0.594- 43 1.40 41 1.40 67 1.43
45 0.131 0.070 0.622- 3 1.09
46 0.881 0.044 0.224- 4 1.09
47 0.083 0.936 0.240- 5 1.09
48 0.299 0.935 0.625- 10 1.09
49 0.244 0.914 0.222- 12 1.09
50 0.424 0.775 0.201- 13 1.09
51 0.822 0.523 0.868- 19 1.09
52 0.653 0.654 0.783- 18 1.09
53 0.797 0.591 0.410- 20 1.09
54 0.966 0.462 0.498- 21 1.09
55 0.809 0.915 0.743- 25 1.09
56 0.804 0.820 0.201- 26 1.09
57 0.979 0.743 0.070- 27 1.09
58 0.122 0.683 0.967- 32 1.09
59 0.933 0.849 0.646- 34 1.09
60 0.074 0.738 0.503- 35 1.09
61 0.682 0.268 0.794- 41 1.09
62 0.497 0.393 0.850- 40 1.09
63 0.411 0.438 0.458- 42 1.08
64 0.593 0.318 0.404- 43 1.08
65 0.978 0.423 0.728- 22 1.09
66 0.458 0.077 0.001- 69 1.02
67 0.759 0.212 0.552- 7 1.43 44 1.43 8 1.44
68 0.612 0.705 0.539- 15 1.43 17 1.43 16 1.44
69 0.538 0.026 0.994- 66 1.02 30 1.40 29 1.41
70 0.336 0.508 0.684- 39 1.43 37 1.43 38 1.43
71 0.889 0.195 0.731- 8 1.22
72 0.693 0.178 0.341- 7 1.22
73 0.511 0.780 0.723- 16 1.22
74 0.642 0.666 0.322- 15 1.22
75 0.568 0.044 0.778- 30 1.22
76 0.566 0.983 0.207- 29 1.22
77 0.337 0.515 0.905- 38 1.22
78 0.267 0.552 0.476- 37 1.23
LATTYP: Found a simple cubic cell.
ALAT = 10.6852011300
Lattice vectors:
A1 = ( 10.6852011300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.6852011300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.6852011300)
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 : 1219.9671
direct lattice vectors reciprocal lattice vectors
10.685201130 0.000000000 0.000000000 0.093587382 0.000000000 0.000000000
0.000000000 10.685201130 0.000000000 0.000000000 0.093587382 0.000000000
0.000000000 0.000000000 10.685201130 0.000000000 0.000000000 0.093587382
length of vectors
10.685201130 10.685201130 10.685201130 0.093587382 0.093587382 0.093587382
position of ions in fractional coordinates (direct lattice)
0.891676680 0.108515680 0.414384760
0.957178310 0.114563680 0.526581150
0.077620670 0.062755970 0.535084450
0.937042530 0.048178630 0.309749940
0.052799390 0.991005130 0.320161510
0.127992390 0.999006680 0.429135380
0.769374830 0.168718360 0.425827110
0.870558360 0.177784340 0.619125810
0.251377950 0.932814190 0.424905010
0.324500290 0.903202850 0.531575690
0.430493460 0.828608470 0.515548100
0.293262770 0.888044390 0.307203470
0.397247920 0.811750050 0.292492140
0.465828530 0.784260630 0.398371410
0.581868430 0.710894650 0.408818640
0.518503970 0.773226060 0.608760630
0.712790640 0.633628590 0.590155570
0.722426100 0.613688900 0.720003650
0.818272900 0.539168100 0.767765380
0.802897920 0.578441900 0.510773600
0.897560970 0.504008760 0.560798070
0.905862950 0.483286160 0.689306010
0.714100230 0.914038610 0.045552890
0.717018890 0.937283180 0.917011320
0.813497210 0.895046900 0.842497050
0.807849190 0.843308510 0.101461260
0.906032190 0.800451860 0.026262250
0.912211050 0.825618310 0.896724490
0.600720870 0.975246650 0.098109330
0.602040900 0.008033600 0.881319290
0.012547160 0.773063910 0.816771910
0.110124990 0.697921190 0.866255790
0.189765870 0.637935030 0.782937130
0.005699310 0.790135590 0.686054100
0.084713720 0.728424680 0.603391940
0.174714420 0.650540070 0.654615040
0.261962820 0.567193350 0.589404550
0.294594030 0.548522550 0.804910590
0.439316300 0.426786530 0.658452700
0.517184420 0.375425030 0.751638980
0.622265700 0.303980850 0.719569290
0.469017800 0.401476870 0.533233690
0.573774060 0.332615320 0.502125830
0.652918150 0.281834320 0.593713000
0.131115930 0.070404080 0.621947910
0.881303350 0.043566510 0.224387880
0.083391730 0.935787820 0.240428340
0.298598180 0.935090580 0.625154220
0.243682420 0.913988150 0.222264420
0.424441670 0.775031640 0.201238360
0.822433630 0.522532090 0.868388420
0.653490880 0.654028770 0.782780040
0.796731860 0.591456650 0.410234630
0.965801450 0.461827460 0.497546250
0.809163820 0.915353920 0.742915130
0.803575200 0.819829870 0.200651070
0.978522990 0.743321680 0.069948550
0.121996630 0.682951100 0.966544760
0.932792200 0.848640730 0.646073980
0.074495450 0.737765420 0.502536610
0.681766920 0.267694240 0.793791060
0.496888460 0.393101690 0.849925430
0.411416910 0.438036980 0.458337500
0.592681040 0.318150120 0.403798700
0.978338480 0.422783210 0.727833480
0.457638610 0.076530030 0.001363300
0.759328640 0.211743220 0.551745300
0.611667320 0.705055410 0.539002660
0.537951940 0.025873060 0.994164200
0.335855690 0.507520310 0.683980140
0.888521090 0.194575600 0.730863340
0.693233100 0.177548840 0.340920750
0.511151500 0.779520000 0.722718440
0.641788490 0.665649420 0.322225390
0.567750820 0.043706540 0.778212500
0.566186580 0.983392220 0.206647530
0.337438900 0.514710380 0.905391010
0.266604570 0.552437770 0.475722960
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
75 75
76 76
77 77
78 78
----------------------------------------------------------------------------------------
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)
0.046793691 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.046793691 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046793691 0.000000000 0.000000000 0.500000000
Length of vectors
0.046793691 0.046793691 0.046793691
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
0.046794 0.000000 0.000000 1.000000
0.000000 0.046794 0.000000 1.000000
0.000000 0.000000 0.046794 1.000000
0.046794 0.046794 0.000000 1.000000
0.000000 0.046794 0.046794 1.000000
0.046794 0.000000 0.046794 1.000000
0.046794 0.046794 0.046794 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 8 k-points in 1st BZ
the following 8 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 0.000000 0.12500000 2 t-inv F
0.000000 0.500000 0.000000 0.12500000 3 t-inv F
0.000000 0.000000 0.500000 0.12500000 4 t-inv F
0.500000 0.500000 0.000000 0.12500000 5 t-inv F
0.000000 0.500000 0.500000 0.12500000 6 t-inv F
0.500000 0.000000 0.500000 0.12500000 7 t-inv F
0.500000 0.500000 0.500000 0.12500000 8 t-inv F
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The number of bands has been changed from the values supplied in |
| the INCAR file. This is a result of running the parallel version. |
| The orbitals not found in the WAVECAR file will be initialized with |
| random numbers, which is usually adequate. For correlated |
| calculations, however, you should redo the groundstate calculation. |
| I found NBANDS = 346. Now, NBANDS = 348. |
| |
-----------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 348
number of dos NEDOS = 301 number of ions NIONS = 78
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 343000
max r-space proj IRMAX = 5814 max aug-charges IRDMAX= 3847
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 = 44 22 4 8
NGX,Y,Z is equivalent to a cutoff of 10.89, 10.89, 10.89 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.78, 21.78, 21.78 a.u.
SYSTEM = Optical_TIMEEV_BPDAPDA2_geo1174
POSCAR = Optical_TIMEEV_BPDAPDA2_geo1174
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 1 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. 17.42 17.42 17.42*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -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= -0.261E-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 = 266.0000 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 = 0.72E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 15.64 105.55
Fermi-wavevector in a.u.,A,eV,Ry = 0.985340 1.862022 13.209821 0.970894
Thomas-Fermi vector in A = 2.116640
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
Response functions by sum over occupied states:
ALGO = TIMEEV selected many-body perturbation algorithm
LFINITE_TEMPERATURE = F use finite temperature formalism
LFXC = T include DFT xc kernel in TD-HF and W
LADDER = F particle hole ladder diagrams for BSE/TD-HF and W (Nano-quanta)
LRPAFORCE = F calculate RPA forces
LHARTREE = T include Hartree terms (bubbles-RPA) in BSE/TD-HF
IBSE = 0 BSE modus: 0 exact, 1 time-evolution (store matrix), 10 time-evolution (implicit)
KPOINT = -1 0 0 0 k-point index at which BSE equation is solved (and G at which response is eval.)
LTRIPLET = F triplet instead of singlet excitation (BSE only)
LRSRPA = F range separated RPA (total - short) in ACFDT
LTCTC = F use test-charge test-charge for self-energy (with ALGO=QPBSE)
LTCTE = F use test-charge test-electron dielectric function
LTETE = F use test-electron test-electron dielectric function
LFXCEPS = F determine f_xc=epsilon-1/Xi Sharma and Gross kernel
LFXHEG = F model exchange using f_x(G,k_F) from free electron gas
NATURALO = 2 0 natural orbitals, 1 only virtual, 2 only occupied-virtual rotation
LHOLEGF = F use holes in self-consistent GW
L2ORDER = F 2nd order terms only
LDMP1 = F first order term in ACFDT routine is calculated
LMP2LT = F use LT MP2
LSMP2LT = F use stochastic LT MP2
LGWLF = F use W potentials for exchange like diagrams
ENCUTGW = -2.0 cutoff for response function in eV
ENCUTGWSOFT = -2.0 soft cutoff for Coulomb kernel in GW response function in eV
ENCUTLF = -1.0 cutoff for local field effects
LESF_SPLINES = F tricubic splines for electronic structure factor S(q+G)
LMAXMP2 = -1 maximum L for one center terms
SCISSOR = 0.0 scissor correction
NOMEGA = 0 number of frequencies
NOMEGAR = 0 number of frequencies along real axis
NBANDSGW = -1 number of bands for which selfenergy shift is calculated
NBANDSGWLOW = 1 lowest band included in GW (to exclude core correlation)
NBANDSO = -1 number of bands for electron-hole treatment (occupied)
NBANDSV = -1 number of bands for electron-hole treatment (virtual)
NELM = 1 number of iterations in solving QP/BSE equation
NELMHF = 1 number of iterations in the inner HF iteration
DIM = 3 dimensionality of system (0=0D molecules, 3=3D)
IEPSILON = 4 cartesion direction for which dielectric function is calculated (4=all)
ANTIRES = 0 antiresonant part (0) no TDA (1) w=0 exact (2) accurate
OMEGAMAX = -30.0 maximum frequency
OMEGAMIN = -30.0 minimum frequency
OMEGATL =-200.0 maximum frequency of tail
OMEGAGRID = 0 grid type (0 default)
CSHIFT = -0.1 complex shift used in evaluation of response functions
LSELFENERGY = F calculate selfenergy instead of QP shifts
LSPECTRAL = F use spectral functions
LSPECTRALGW = F use spectral functions to calculate int dz G(w-z) W(z) (more accurate)
LSINGLES = F calculate the singles contribution to the correlation energy
LFERMIGW = F update Fermi-energy in the Greens function
ODDONLYGW = F avoid all even points for polarizability
EVENONLYGW = F avoid all odd points for polarizability
NKREDLFX = 1 NKREDLFY = 1 NKREDLFZ = 1
TELESCOPE = 0 use telescope k-point sampling
NTAUPAR = -1 number of TAU groups used in imaginary time calculation
NOMEGAPAR = -1 number of OMEGA groups used in imaginary frequency calculation
DAMP_NEWTON =0.8000 damping for Newton step for position update when RPA forces are used
--------------------------------------------------------------------------------------------------------
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 215
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 : 1219.97
direct lattice vectors reciprocal lattice vectors
10.685201130 0.000000000 0.000000000 0.093587382 0.000000000 0.000000000
0.000000000 10.685201130 0.000000000 0.000000000 0.093587382 0.000000000
0.000000000 0.000000000 10.685201130 0.000000000 0.000000000 0.093587382
length of vectors
10.685201130 10.685201130 10.685201130 0.093587382 0.093587382 0.093587382
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1219.97
direct lattice vectors reciprocal lattice vectors
10.685201130 0.000000000 0.000000000 0.093587382 0.000000000 0.000000000
0.000000000 10.685201130 0.000000000 0.000000000 0.093587382 0.000000000
0.000000000 0.000000000 10.685201130 0.000000000 0.000000000 0.093587382
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04679369 0.00000000 0.00000000 0.125
0.00000000 0.04679369 0.00000000 0.125
0.00000000 0.00000000 0.04679369 0.125
0.04679369 0.04679369 0.00000000 0.125
0.00000000 0.04679369 0.04679369 0.125
0.04679369 0.00000000 0.04679369 0.125
0.04679369 0.04679369 0.04679369 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)
0.89167668 0.10851568 0.41438476
0.95717831 0.11456368 0.52658115
0.07762067 0.06275597 0.53508445
0.93704253 0.04817863 0.30974994
0.05279939 0.99100513 0.32016151
0.12799239 0.99900668 0.42913538
0.76937483 0.16871836 0.42582711
0.87055836 0.17778434 0.61912581
0.25137795 0.93281419 0.42490501
0.32450029 0.90320285 0.53157569
0.43049346 0.82860847 0.51554810
0.29326277 0.88804439 0.30720347
0.39724792 0.81175005 0.29249214
0.46582853 0.78426063 0.39837141
0.58186843 0.71089465 0.40881864
0.51850397 0.77322606 0.60876063
0.71279064 0.63362859 0.59015557
0.72242610 0.61368890 0.72000365
0.81827290 0.53916810 0.76776538
0.80289792 0.57844190 0.51077360
0.89756097 0.50400876 0.56079807
0.90586295 0.48328616 0.68930601
0.71410023 0.91403861 0.04555289
0.71701889 0.93728318 0.91701132
0.81349721 0.89504690 0.84249705
0.80784919 0.84330851 0.10146126
0.90603219 0.80045186 0.02626225
0.91221105 0.82561831 0.89672449
0.60072087 0.97524665 0.09810933
0.60204090 0.00803360 0.88131929
0.01254716 0.77306391 0.81677191
0.11012499 0.69792119 0.86625579
0.18976587 0.63793503 0.78293713
0.00569931 0.79013559 0.68605410
0.08471372 0.72842468 0.60339194
0.17471442 0.65054007 0.65461504
0.26196282 0.56719335 0.58940455
0.29459403 0.54852255 0.80491059
0.43931630 0.42678653 0.65845270
0.51718442 0.37542503 0.75163898
0.62226570 0.30398085 0.71956929
0.46901780 0.40147687 0.53323369
0.57377406 0.33261532 0.50212583
0.65291815 0.28183432 0.59371300
0.13111593 0.07040408 0.62194791
0.88130335 0.04356651 0.22438788
0.08339173 0.93578782 0.24042834
0.29859818 0.93509058 0.62515422
0.24368242 0.91398815 0.22226442
0.42444167 0.77503164 0.20123836
0.82243363 0.52253209 0.86838842
0.65349088 0.65402877 0.78278004
0.79673186 0.59145665 0.41023463
0.96580145 0.46182746 0.49754625
0.80916382 0.91535392 0.74291513
0.80357520 0.81982987 0.20065107
0.97852299 0.74332168 0.06994855
0.12199663 0.68295110 0.96654476
0.93279220 0.84864073 0.64607398
0.07449545 0.73776542 0.50253661
0.68176692 0.26769424 0.79379106
0.49688846 0.39310169 0.84992543
0.41141691 0.43803698 0.45833750
0.59268104 0.31815012 0.40379870
0.97833848 0.42278321 0.72783348
0.45763861 0.07653003 0.00136330
0.75932864 0.21174322 0.55174530
0.61166732 0.70505541 0.53900266
0.53795194 0.02587306 0.99416420
0.33585569 0.50752031 0.68398014
0.88852109 0.19457560 0.73086334
0.69323310 0.17754884 0.34092075
0.51115150 0.77952000 0.72271844
0.64178849 0.66564942 0.32222539
0.56775082 0.04370654 0.77821250
0.56618658 0.98339222 0.20664753
0.33743890 0.51471038 0.90539101
0.26660457 0.55243777 0.47572296
position of ions in cartesian coordinates (Angst):
9.52774467 1.15951187 4.42778451
10.22764276 1.22413596 5.62662550
0.82939247 0.67056016 5.71748497
10.01248790 0.51479835 3.30974041
0.56417210 10.58908913 3.42099013
1.36762443 10.67458731 4.58539785
8.22092480 1.80278961 4.55004832
9.30209117 1.89966143 6.61548380
2.68602396 9.96730724 4.54019549
3.46735087 9.65090411 5.67999316
4.59990921 8.85384816 5.50873514
3.13357168 9.48893292 3.28253086
4.24467392 8.67371255 3.12533734
4.97747154 8.37998257 4.25667864
6.21738121 7.59605232 4.36830939
5.54031921 8.26207597 6.50472977
7.61631135 6.77044893 6.30593096
7.71926818 6.55738933 7.69338381
8.74341052 5.76111959 8.20372751
8.57912576 6.18076804 5.45771865
9.59061949 5.38543497 5.99224017
9.67932782 5.16400982 7.36537336
7.63030458 9.76668639 0.48674179
7.66149105 10.01505929 9.79845039
8.69238131 9.56375615 9.00225043
8.63203108 9.01092104 1.08413397
9.68113618 8.55298912 0.28061742
9.74715854 8.82189770 9.58168153
6.41882332 10.42070661 1.04831792
6.43292810 0.08584063 9.41707387
0.13406893 8.26034336 8.72737214
1.17670767 7.45742829 9.25611735
2.02768649 6.81646410 8.36584071
0.06089827 8.44275770 7.33062604
0.90518314 7.78336421 6.44736424
1.86685872 6.95115149 6.99469337
2.79912542 6.06057502 6.29790616
3.14779646 5.86107377 8.60063155
4.69418303 4.56029991 7.03569953
5.52621955 4.01149195 8.03141368
6.64903416 3.24809652 7.68874259
5.01154953 4.28986110 5.69770923
6.13089123 3.55406159 5.36531549
6.97656175 3.01145639 6.34394282
1.40100008 0.75228176 6.64563851
9.41690355 0.46551692 2.39762963
0.89105741 9.99908107 2.56902517
3.19058161 9.99163092 6.67989858
2.60379567 9.76614721 2.37494003
4.53524461 8.28136896 2.15027235
8.78786875 5.58336048 9.27890493
6.98268149 6.98842895 8.36416217
8.51324017 6.31983326 4.38343953
10.31978274 4.93471930 5.31638175
8.64607816 9.78074074 7.93819759
8.58636264 8.76004705 2.14399704
10.45571496 7.94254166 0.74741433
1.30355853 7.29746987 10.32772516
9.96707227 9.06789689 6.90343042
0.79599887 7.88317190 5.36970475
7.28481666 2.86036680 8.48181713
5.30935313 4.20037062 9.08162417
4.39607243 4.68051323 4.89742837
6.33291612 3.39949802 4.31467033
10.45374343 4.51752363 7.77704712
4.88996059 0.81773876 0.01456713
8.11357924 2.26251889 5.89550950
6.53578834 7.53365886 5.75935183
5.74812468 0.27645885 10.62284443
3.58868560 5.42295659 7.30846536
9.49402655 2.07907942 7.80942179
7.40733510 1.89714507 3.64280678
5.46175659 8.32932798 7.72239189
6.85763910 7.11259793 3.44304310
6.06653170 0.46701317 8.31535708
6.04981748 10.50774366 2.20807042
3.60560252 5.49978393 9.67428504
2.84872345 5.90290868 5.08319551
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 22119
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 22154
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 22154
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 22154
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 22224
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 22224
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 22224
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 22256
maximum and minimum number of plane-waves per node : 22256 22119
maximum number of plane-waves: 22256
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 17
IXMIN= -17 IYMIN= -17 IZMIN= -17
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 508836. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 26288. kBytes
fftplans : 32691. kBytes
grid : 80861. kBytes
one-center: 239. kBytes
wavefun : 338757. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 35
(NGX =140 NGY =140 NGZ =140)
gives a total of 42875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 266.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 5604
Maximum index for augmentation-charges 1194 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.166
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
Bands included in the BSE
VB(min)= 1 VB(max)= 133
CB(min)= 131 CB(max)= 263
simple RPA calculation, excitonic effects (ladders) are not included
xc-kernel from DFT is included (LFXC=.TRUE.)
Linear response to external field (no local field effect), progress :
Direction: 1
LATTYP: Found a simple cubic cell.
ALAT = 10.6852011300
Lattice vectors:
A1 = ( 10.6852011300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.6852011300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.6852011300)
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
--------------------------------------------------------------------------------------------------------
determining timestep:
-----------------------
maximum frequency OMEGAMAX= 34.509818
complex shift CSHIFT = 0.100000
maximum number of steps NELM = 20000
maximum time (5/CSHIFT) = 50.0000 1/eV
Number of time steps: 3451
First time step: 0.014489 1/eV
Last time step: 0.014489 1/eV