vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 22:23:14
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = H* + NH2-Si on surface slat V5 (pair job 498)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.06 0.014 -0.001 0.006 3*0.001 0 -0.002 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.164 0.016 0 0.016 -0.039 0.006 0.001 0 2*0.001 -0.001 -0.007 0.022 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 20*0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32 0.75
NPAR = 4
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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
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: H* + NH2-Si on surface slat V5 (pair job
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 0.018 0.461 0.074- 3 2.32 12 2.37 22 2.39 18 2.40
2 0.012 0.540 0.430- 43 1.69 4 2.33 23 2.35 11 2.37
3 0.275 0.460 0.186- 1 2.32 10 2.33 4 2.33 20 2.38
4 0.260 0.537 0.306- 44 1.73 2 2.33 3 2.33 21 2.35
5 0.000 0.237 0.432- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.250 0.237 0.318- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.000 0.310 0.063- 8 2.34 27 2.34 18 2.37
8 0.250 0.310 0.187- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.000 0.387 0.437- 10 2.34 29 2.34 16 2.37 11 2.38
10 0.250 0.387 0.313- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.005 0.465 0.559- 32 2.35 2 2.37 13 2.38 9 2.38
12 0.013 0.540 0.958- 45 1.70 14 2.33 33 2.35 1 2.37
13 0.251 0.467 0.693- 30 2.38 11 2.38 19 2.42 14 2.44
14 0.238 0.548 0.814- 41 1.72 12 2.33 31 2.35 13 2.44
15 0.250 0.237 0.818- 51 1.64 34 2.29 17 2.33
16 0.000 0.310 0.563- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.250 0.310 0.687- 15 2.33 16 2.34 19 2.37
18 0.000 0.387 0.937- 19 2.34 38 2.34 7 2.37 1 2.40
19 0.250 0.387 0.813- 18 2.34 37 2.34 17 2.37 13 2.42
20 0.516 0.467 0.050- 48 1.95 3 2.38 37 2.38 22 2.39 31 2.47
21 0.507 0.541 0.433- 42 1.72 23 2.34 4 2.35 30 2.39
22 0.754 0.462 0.192- 29 2.32 23 2.34 20 2.39 1 2.39
23 0.758 0.540 0.309- 46 1.70 22 2.34 21 2.34 2 2.35
24 0.500 0.237 0.432- 6 2.29 25 2.29
25 0.750 0.237 0.318- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.500 0.310 0.063- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.750 0.310 0.187- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.500 0.387 0.437- 10 2.34 29 2.34 30 2.41
29 0.750 0.387 0.313- 22 2.32 9 2.34 28 2.34 27 2.37
30 0.502 0.465 0.564- 32 2.36 13 2.38 21 2.39 28 2.41
31 0.486 0.552 0.942- 47 1.69 33 2.35 14 2.35 20 2.47
32 0.757 0.466 0.686- 11 2.35 30 2.36 33 2.44 38 2.45
33 0.753 0.535 0.844- 48 1.83 12 2.35 31 2.35 56 2.43 32 2.44
34 0.500 0.237 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.750 0.237 0.818- 54 1.67 34 2.29 36 2.33
36 0.750 0.310 0.687- 35 2.33 16 2.34 38 2.37
37 0.500 0.387 0.937- 19 2.34 38 2.34 26 2.37 20 2.38
38 0.750 0.387 0.813- 18 2.34 37 2.34 36 2.37 32 2.45
39 0.078 0.655 0.801- 41 1.76 58 2.19 56 2.41
40 0.484 0.663 0.485- 42 1.60 74 1.84 57 2.01 55 2.03
41 0.186 0.603 0.727- 14 1.72 39 1.76
42 0.506 0.601 0.508- 40 1.60 21 1.72
43 0.032 0.598 0.508- 59 1.00 2 1.69
44 0.263 0.595 0.222- 60 1.03 4 1.73
45 0.022 0.591 0.059- 61 1.02 12 1.70
46 0.759 0.592 0.210- 62 1.00 23 1.70
47 0.500 0.604 0.039- 63 1.00 31 1.69
48 0.706 0.475 0.931- 64 1.00 33 1.83 20 1.95
49 0.984 0.183 0.530- 67 0.97 5 1.73
50 0.245 0.183 0.221- 68 0.98 6 1.72
51 0.180 0.177 0.792- 69 0.99 15 1.64
52 0.777 0.182 0.230- 70 0.99 25 1.70
53 0.510 0.184 0.030- 71 0.99 34 1.70
54 0.818 0.181 0.753- 72 1.00 35 1.67
55 0.644 0.696 0.356- 40 2.03
56 0.793 0.621 0.750- 39 2.41 33 2.43
57 0.494 0.708 0.637- 40 2.01
58 0.049 0.713 0.652- 39 2.19
59 0.078 0.595 0.594- 43 1.00
60 0.164 0.596 0.157- 44 1.03
61 0.915 0.594 0.114- 45 1.02
62 0.659 0.596 0.152- 46 1.00
63 0.406 0.605 0.103- 47 1.00
64 0.810 0.452 0.946- 48 1.00
65 0.169 0.647 0.462- 74 1.07
66 0.269 0.652 0.326- 74 1.05
67 0.995 0.149 0.491- 49 0.97
68 0.127 0.173 0.195- 50 0.98
69 0.053 0.172 0.776- 51 0.99
70 0.694 0.178 0.160- 52 0.99
71 0.410 0.181 0.087- 53 0.99
72 0.855 0.183 0.665- 54 1.00
73 0.249 0.762 0.414-
74 0.267 0.670 0.414- 66 1.05 65 1.07 40 1.84
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)
0.018065880 0.460842820 0.074261950
0.011668320 0.540286050 0.429943390
0.275157770 0.460308690 0.186457400
0.259615230 0.536851090 0.306043630
0.000000000 0.237112510 0.432492700
0.250000000 0.237112510 0.317507300
0.000000000 0.310029870 0.063109840
0.250000000 0.310029870 0.186890160
0.000000000 0.386534000 0.436722290
0.250000000 0.386534000 0.313277710
0.004746910 0.464586030 0.558957770
0.013336570 0.540034730 0.957843310
0.251120690 0.466965510 0.692511360
0.238290580 0.548137440 0.813774150
0.250000000 0.237112510 0.817507300
0.000000000 0.310029870 0.563109840
0.250000000 0.310029870 0.686890160
0.000000000 0.386534000 0.936722290
0.250000000 0.386534000 0.813277710
0.516365450 0.467071190 0.049585930
0.507420950 0.540725070 0.432965070
0.754090720 0.462157200 0.191942830
0.757764080 0.539573820 0.309068620
0.500000000 0.237112510 0.432492700
0.750000000 0.237112510 0.317507300
0.500000000 0.310029870 0.063109840
0.750000000 0.310029870 0.186890160
0.500000000 0.386534000 0.436722290
0.750000000 0.386534000 0.313277710
0.502203430 0.464643220 0.563835410
0.485830810 0.552290840 0.941568350
0.756778720 0.466190000 0.685701380
0.753287050 0.534838460 0.843552240
0.500000000 0.237112510 0.932492700
0.750000000 0.237112510 0.817507300
0.750000000 0.310029870 0.686890160
0.500000000 0.386534000 0.936722290
0.750000000 0.386534000 0.813277710
0.078086560 0.655281660 0.801265830
0.484214200 0.662954440 0.484746890
0.186256350 0.602709420 0.727483470
0.506043440 0.600722310 0.507519220
0.031555290 0.597815200 0.507602500
0.263416870 0.594784460 0.221506070
0.022427450 0.591476900 0.058954000
0.759291500 0.591715190 0.209962220
0.500080810 0.604144270 0.039435240
0.705929790 0.474714270 0.931413790
0.984245430 0.183444610 0.529928520
0.244967730 0.183013100 0.220942820
0.179547360 0.177094520 0.791521450
0.777247540 0.182275010 0.229705300
0.509994360 0.184487690 0.029790930
0.817891960 0.180652960 0.753494780
0.644366630 0.695615310 0.356124590
0.793052370 0.621090750 0.750290120
0.493856050 0.708156280 0.636792850
0.049266350 0.713253060 0.652175730
0.078489820 0.595466200 0.593710630
0.163985190 0.595595210 0.157123700
0.915411980 0.594272120 0.113938960
0.658638470 0.596407430 0.151659870
0.405679840 0.605077480 0.103089840
0.809697900 0.451745080 0.946485850
0.169404370 0.647257250 0.461649710
0.268871590 0.652226450 0.325873600
0.995449290 0.149035220 0.490629430
0.127046860 0.173227530 0.194815780
0.053291720 0.172277570 0.775534190
0.694348200 0.178387110 0.160373450
0.409522420 0.180755720 0.086790970
0.854790920 0.182553090 0.664930670
0.248595980 0.761671670 0.413991920
0.266897200 0.669634540 0.414220950
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= 184
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 = 1 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 = unknown system
POSCAR = H* + NH2-Si on surface slat V5 (pair job
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 = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 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 = 10.0 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.14E-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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
using selective dynamics as specified on POSCAR
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 38
reciprocal 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)
0.01806588 0.46084282 0.07426195
0.01166832 0.54028605 0.42994339
0.27515777 0.46030869 0.18645740
0.25961523 0.53685109 0.30604363
0.00000000 0.23711251 0.43249270
0.25000000 0.23711251 0.31750730
0.00000000 0.31002987 0.06310984
0.25000000 0.31002987 0.18689016
0.00000000 0.38653400 0.43672229
0.25000000 0.38653400 0.31327771
0.00474691 0.46458603 0.55895777
0.01333657 0.54003473 0.95784331
0.25112069 0.46696551 0.69251136
0.23829058 0.54813744 0.81377415
0.25000000 0.23711251 0.81750730
0.00000000 0.31002987 0.56310984
0.25000000 0.31002987 0.68689016
0.00000000 0.38653400 0.93672229
0.25000000 0.38653400 0.81327771
0.51636545 0.46707119 0.04958593
0.50742095 0.54072507 0.43296507
0.75409072 0.46215720 0.19194283
0.75776408 0.53957382 0.30906862
0.50000000 0.23711251 0.43249270
0.75000000 0.23711251 0.31750730
0.50000000 0.31002987 0.06310984
0.75000000 0.31002987 0.18689016
0.50000000 0.38653400 0.43672229
0.75000000 0.38653400 0.31327771
0.50220343 0.46464322 0.56383541
0.48583081 0.55229084 0.94156835
0.75677872 0.46619000 0.68570138
0.75328705 0.53483846 0.84355224
0.50000000 0.23711251 0.93249270
0.75000000 0.23711251 0.81750730
0.75000000 0.31002987 0.68689016
0.50000000 0.38653400 0.93672229
0.75000000 0.38653400 0.81327771
0.07808656 0.65528166 0.80126583
0.48421420 0.66295444 0.48474689
0.18625635 0.60270942 0.72748347
0.50604344 0.60072231 0.50751922
0.03155529 0.59781520 0.50760250
0.26341687 0.59478446 0.22150607
0.02242745 0.59147690 0.05895400
0.75929150 0.59171519 0.20996222
0.50008081 0.60414427 0.03943524
0.70592979 0.47471427 0.93141379
0.98424543 0.18344461 0.52992852
0.24496773 0.18301310 0.22094282
0.17954736 0.17709452 0.79152145
0.77724754 0.18227501 0.22970530
0.50999436 0.18448769 0.02979093
0.81789196 0.18065296 0.75349478
0.64436663 0.69561531 0.35612459
0.79305237 0.62109075 0.75029012
0.49385605 0.70815628 0.63679285
0.04926635 0.71325306 0.65217573
0.07848982 0.59546620 0.59371063
0.16398519 0.59559521 0.15712370
0.91541198 0.59427212 0.11393896
0.65863847 0.59640743 0.15165987
0.40567984 0.60507748 0.10308984
0.80969790 0.45174508 0.94648585
0.16940437 0.64725725 0.46164971
0.26887159 0.65222645 0.32587360
0.99544929 0.14903522 0.49062943
0.12704686 0.17322753 0.19481578
0.05329172 0.17227757 0.77553419
0.69434820 0.17838711 0.16037345
0.40952242 0.18075572 0.08679097
0.85479092 0.18255309 0.66493067
0.24859598 0.76167167 0.41399192
0.26689720 0.66963454 0.41422095
position of ions in cartesian coordinates (Angst):
0.13844065 11.67139743 0.80479606
0.08941550 13.68339256 4.65940830
2.10856151 11.65786994 2.02068732
1.98945747 13.59639808 3.31667439
0.00000000 6.00515885 4.68703584
1.91577500 6.00515885 3.44090916
0.00000000 7.85187849 0.68393774
1.91577500 7.85187849 2.02537726
0.00000000 9.78943739 4.73287300
1.91577500 9.78943739 3.39507200
0.03637605 11.76619871 6.05757068
0.10219947 13.67702758 10.38039699
1.92436296 11.82646190 7.50492566
1.82604454 13.88223843 8.81908204
1.91577500 6.00515885 8.85953916
0.00000000 7.85187849 6.10256774
1.91577500 7.85187849 7.44400726
0.00000000 9.78943739 10.15150300
1.91577500 9.78943739 8.81370200
3.95696008 11.82913837 0.53737562
3.88841748 13.69451127 4.69215503
5.77867260 11.70468568 2.08013435
5.80682192 13.66535448 3.34945699
3.83155000 6.00515885 4.68703584
5.74732500 6.00515885 3.44090916
3.83155000 7.85187849 0.68393774
5.74732500 7.85187849 2.02537726
3.83155000 9.78943739 4.73287300
5.74732500 9.78943739 3.39507200
3.84843510 11.76764712 6.11043094
3.72297008 13.98742827 10.20402102
5.79927101 11.80682118 7.43112414
5.77251399 13.54542581 9.14179495
3.83155000 6.00515885 10.10566584
5.74732500 6.00515885 8.85953916
5.74732500 7.85187849 7.44400726
3.83155000 9.78943739 10.15150300
5.74732500 9.78943739 8.81370200
0.59838512 16.59579438 8.68352613
3.71058184 16.79011674 5.25332808
1.42730104 15.26433931 7.88392751
3.87786149 15.21401337 5.50011774
0.24181134 15.14038732 5.50102027
2.01858982 15.06363019 2.40051887
0.17186379 14.97986226 0.63889983
5.81852669 14.98589724 2.27541517
3.83216926 15.30067861 0.42736995
5.40961057 12.02270854 10.09397341
7.54237115 4.64595488 5.74297315
1.87721221 4.63502637 2.39441479
1.37588937 4.48513123 8.57792375
5.95612562 4.61633336 2.48937606
3.90813778 4.67237213 0.32285205
6.26758788 4.57525300 8.16581884
4.93784592 17.61729246 3.85941477
6.07723962 15.72986855 8.13108911
3.78446830 17.93490758 6.90108968
0.37753297 18.06398965 7.06779795
0.60147534 15.08089607 6.43419646
1.25663491 15.08416341 1.70279039
7.01489354 15.05065457 1.23478613
5.04721246 15.10473385 1.64357744
3.10876518 15.32431327 1.11721140
6.20479598 11.44098625 10.25731324
1.29816263 16.39256656 5.00301794
2.06038988 16.51841752 3.53157693
7.62822745 3.77449579 5.31707870
0.97357279 4.38719507 2.11126926
0.40837978 4.36313619 8.40466566
5.32085969 4.51786763 1.73800877
3.13821126 4.57785552 0.94057631
6.55034830 4.62337607 7.20602655
1.90501585 19.29024905 4.48653807
2.04525993 16.95929829 4.48902013
--------------------------------------------------------------------------------------------------------
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)
total amount of memory used by VASP MPI-rank0 452563. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 94331. kBytes
fftplans : 19706. kBytes
grid : 79430. kBytes
one-center: 454. kBytes
wavefun : 228642. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 292.0000000 magnetization 0.3280000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 1073 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1762660E+04 (-0.9889381E+04)
number of electron 292.0000000 magnetization 0.3280000
augmentation part 292.0000000 magnetization 0.3280000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24699.18507049
-Hartree energ DENC = -35784.77697172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.56021858
PAW double counting = 9914.68697277 -9237.91595799
entropy T*S EENTRO = -0.00391281
eigenvalues EBANDS = -362.48072585
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1762.65974611 eV
energy without entropy = 1762.66365892 energy(sigma->0) = 1762.66105038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1871084E+04 (-0.1793622E+04)
number of electron 292.0000000 magnetization 0.3280000
augmentation part 292.0000000 magnetization 0.3280000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24699.18507049
-Hartree energ DENC = -35784.77697172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.56021858
PAW double counting = 9914.68697277 -9237.91595799
entropy T*S EENTRO = 0.00097869
eigenvalues EBANDS = -2233.56990041
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.42453695 eV
energy without entropy = -108.42551564 energy(sigma->0) = -108.42486318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3424
total energy-change (2. order) :-0.2910381E+03 (-0.2864288E+03)
number of electron 292.0000000 magnetization 0.3280000
augmentation part 292.0000000 magnetization 0.3280000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24699.18507049
-Hartree energ DENC = -35784.77697172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.56021858
PAW double counting = 9914.68697277 -9237.91595799
entropy T*S EENTRO = -0.06816765
eigenvalues EBANDS = -2524.53884745
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46263033 eV
energy without entropy = -399.39446268 energy(sigma->0) = -399.43990778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) :-0.1390052E+02 (-0.1383898E+02)
number of electron 292.0000000 magnetization 0.3280000
augmentation part 292.0000000 magnetization 0.3280000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24699.18507049
-Hartree energ DENC = -35784.77697172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.56021858
PAW double counting = 9914.68697277 -9237.91595799
entropy T*S EENTRO = -0.06686248
eigenvalues EBANDS = -2538.44067270
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.36315041 eV
energy without entropy = -413.29628793 energy(sigma->0) = -413.34086291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.4966620E+00 (-0.4963488E+00)
number of electron 292.0000018 magnetization 0.3198514
augmentation part -1.5141931 magnetization 0.0726672
Broyden mixing:
rms(total) = 0.39349E+01 rms(broyden)= 0.39323E+01
rms(prec ) = 0.40911E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24699.18507049
-Hartree energ DENC = -35784.77697172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.56021858
PAW double counting = 9914.68697277 -9237.91595799
entropy T*S EENTRO = -0.06671100
eigenvalues EBANDS = -2538.93748614
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.85981237 eV
energy without entropy = -413.79310137 energy(sigma->0) = -413.83757537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.2595539E+02 (-0.1184248E+02)
number of electron 292.0000023 magnetization 0.3260216
augmentation part -3.0419232 magnetization -0.0698736
Broyden mixing:
rms(total) = 0.24129E+01 rms(broyden)= 0.24122E+01
rms(prec ) = 0.24531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
0.9977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24699.18507049
-Hartree energ DENC = -36149.30549946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.47204391
PAW double counting = 16006.39739109 -15336.09046096
entropy T*S EENTRO = -0.12355316
eigenvalues EBANDS = -2163.84446200
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.90441745 eV
energy without entropy = -387.78086429 energy(sigma->0) = -387.86323306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.1292176E+01 (-0.2806217E+01)
number of electron 292.0000018 magnetization 0.3400031
augmentation part -3.6764582 magnetization -0.1354759
Broyden mixing:
rms(total) = 0.12165E+01 rms(broyden)= 0.12162E+01
rms(prec ) = 0.12693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
0.9604 1.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24699.18507049
-Hartree energ DENC = -36167.76845035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 178.94550559
PAW double counting = 22526.20861499 -21856.58006970
entropy T*S EENTRO = -0.01886558
eigenvalues EBANDS = -2150.57345159
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.19659351 eV
energy without entropy = -389.17772793 energy(sigma->0) = -389.19030499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.1183856E+01 (-0.3732477E+00)
number of electron 292.0000020 magnetization 0.3673763
augmentation part -3.4388040 magnetization -0.3518685
Broyden mixing:
rms(total) = 0.84291E+00 rms(broyden)= 0.84247E+00
rms(prec ) = 0.99428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
1.4772 1.0573 0.5811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 24699.18507049
-Hartree energ DENC = -36218.63803002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 180.45948062
PAW double counting = 25540.09965036 -24870.79875306
entropy T*S EENTRO = -0.00954236
eigenvalues EBANDS = -2099.71566619
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.01273751 eV
energy without entropy = -388.00319515 energy(sigma->0) = -388.00955673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------