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 2023.06.09 22:03:55
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-Si on SiO2 surface
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ML_LMLFF = .TRUE.
ML_ISTART = 2
NELM = 180
ALGO = Normal (blocked Davidson)
ISPIN = 1
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 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
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 = 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
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 H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: H-Si on SiO2 surface
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 0.739 0.001 0.396- 44 1.76 81 1.76 78 1.90 57 1.90 50 1.90 71 1.90
2 0.739 0.001 0.230- 42 1.76 83 1.76 57 1.89 78 1.90 72 1.90 49 1.90
3 0.989 0.251 0.396- 48 1.76 45 1.76 59 1.90 60 1.90 54 1.90 55 1.90
4 0.989 0.251 0.230- 46 1.76 47 1.76 59 1.90 60 1.90 53 1.90 56 1.90
5 0.739 0.251 0.173- 73 1.66 56 1.66 42 1.69 43 1.69 10 2.52
6 0.739 0.251 0.453- 74 1.66 55 1.66 44 1.69 41 1.69 10 2.52
7 0.989 0.001 0.173- 49 1.66 52 1.66 47 1.69 86 1.69 9 2.52
8 0.989 0.001 0.453- 51 1.66 50 1.66 88 1.69 45 1.69 9 2.52
9 0.989 0.001 0.313- 57 1.78 58 1.78 88 1.80 47 1.80 86 1.80 45 1.80 7 2.52 8 2.52
10 0.739 0.251 0.313- 79 1.78 60 1.78 41 1.80 42 1.80 44 1.80 43 1.80 5 2.52 6 2.52
11 0.239 0.001 0.396- 64 1.76 101 1.76 77 1.89 58 1.90 51 1.90 70 1.90
12 0.239 0.001 0.230- 62 1.76 103 1.76 58 1.89 77 1.90 69 1.90 52 1.90
13 0.489 0.251 0.396- 65 1.76 68 1.76 79 1.90 80 1.90 74 1.90 75 1.90
14 0.489 0.251 0.230- 66 1.76 67 1.76 80 1.89 79 1.90 76 1.90 73 1.90
15 0.239 0.251 0.173- 76 1.66 53 1.66 62 1.69 63 1.69 20 2.52
16 0.239 0.251 0.453- 75 1.66 54 1.66 61 1.69 64 1.69 20 2.52
17 0.489 0.001 0.173- 72 1.66 69 1.66 67 1.69 106 1.69 19 2.52
18 0.489 0.001 0.453- 71 1.66 70 1.66 108 1.69 65 1.69 19 2.52
19 0.489 0.001 0.313- 77 1.78 78 1.78 65 1.80 108 1.80 106 1.80 67 1.80 17 2.52 18 2.52
20 0.239 0.251 0.313- 59 1.78 80 1.78 64 1.80 61 1.80 63 1.80 62 1.80 15 2.52 16 2.52
21 0.738 0.501 0.396- 84 1.76 41 1.76 118 1.89 90 1.90 111 1.90 97 1.90
22 0.739 0.501 0.230- 82 1.76 43 1.76 97 1.89 118 1.90 89 1.90 112 1.91
23 0.989 0.751 0.396- 88 1.76 85 1.76 100 1.90 99 1.90 94 1.90 95 1.90
24 0.989 0.751 0.230- 86 1.76 87 1.76 99 1.90 100 1.90 93 1.90 96 1.90
25 0.738 0.751 0.173- 113 1.66 96 1.66 83 1.69 82 1.69 30 2.52
26 0.739 0.751 0.453- 114 1.66 95 1.66 81 1.69 84 1.69 30 2.52
27 0.989 0.501 0.173- 92 1.66 89 1.66 87 1.69 46 1.69 29 2.52
28 0.989 0.501 0.453- 91 1.66 90 1.66 48 1.69 85 1.69 29 2.52
29 0.989 0.501 0.313- 98 1.78 97 1.78 85 1.80 46 1.80 48 1.80 87 1.80 28 2.52 27 2.52
30 0.739 0.751 0.313- 119 1.78 100 1.78 81 1.80 83 1.80 84 1.80 82 1.80 25 2.52 26 2.52
31 0.239 0.501 0.396- 104 1.76 61 1.76 117 1.90 98 1.90 91 1.90 110 1.90
32 0.239 0.501 0.230- 102 1.76 63 1.76 98 1.90 109 1.90 117 1.90 92 1.90
33 0.489 0.751 0.396- 108 1.76 105 1.76 120 1.90 119 1.90 115 1.90 114 1.90
34 0.489 0.751 0.230- 106 1.76 107 1.76 120 1.89 119 1.90 116 1.90 113 1.90
35 0.239 0.751 0.173- 116 1.66 93 1.66 103 1.69 102 1.69 40 2.52
36 0.239 0.751 0.453- 94 1.66 115 1.66 101 1.69 104 1.69 40 2.52
37 0.488 0.501 0.173- 112 1.66 109 1.66 107 1.68 66 1.69 39 2.52
38 0.489 0.517 0.446- 121 1.43 105 1.47 111 1.70 110 1.70 68 1.75 39 2.41
39 0.489 0.501 0.313- 117 1.78 118 1.78 105 1.80 68 1.80 66 1.80 107 1.80 38 2.41 37 2.52
40 0.239 0.751 0.313- 120 1.78 99 1.78 101 1.80 102 1.80 104 1.80 103 1.80 35 2.52 36 2.52
41 0.739 0.353 0.387- 6 1.69 21 1.76 10 1.80
42 0.739 0.149 0.239- 5 1.69 2 1.76 10 1.80
43 0.739 0.353 0.239- 5 1.69 22 1.76 10 1.80
44 0.739 0.149 0.387- 6 1.69 1 1.76 10 1.80
45 0.989 0.103 0.387- 8 1.69 3 1.76 9 1.80
46 0.989 0.399 0.239- 27 1.69 4 1.76 29 1.80
47 0.989 0.103 0.238- 7 1.69 4 1.76 9 1.80
48 0.988 0.399 0.387- 28 1.69 3 1.76 29 1.80
49 0.851 0.001 0.154- 7 1.66 2 1.90
50 0.851 0.001 0.471- 8 1.66 1 1.90
51 0.126 0.001 0.471- 8 1.66 11 1.90
52 0.126 0.001 0.154- 7 1.66 12 1.90
53 0.101 0.251 0.154- 15 1.66 4 1.90
54 0.101 0.251 0.471- 16 1.66 3 1.90
55 0.876 0.251 0.471- 6 1.66 3 1.90
56 0.876 0.251 0.154- 5 1.66 4 1.90
57 0.838 0.001 0.313- 9 1.78 2 1.89 1 1.90
58 0.140 0.001 0.313- 9 1.78 12 1.89 11 1.90
59 0.088 0.251 0.313- 20 1.78 4 1.90 3 1.90
60 0.890 0.251 0.313- 10 1.78 4 1.90 3 1.90
61 0.239 0.353 0.387- 16 1.69 31 1.76 20 1.80
62 0.239 0.149 0.239- 15 1.69 12 1.76 20 1.80
63 0.239 0.353 0.239- 15 1.69 32 1.76 20 1.80
64 0.239 0.149 0.387- 16 1.69 11 1.76 20 1.80
65 0.489 0.103 0.387- 18 1.69 13 1.76 19 1.80
66 0.489 0.399 0.239- 37 1.69 14 1.76 39 1.80
67 0.489 0.103 0.239- 17 1.69 14 1.76 19 1.80
68 0.489 0.399 0.387- 38 1.75 13 1.76 39 1.80
69 0.351 0.001 0.155- 17 1.66 12 1.90
70 0.351 0.001 0.471- 18 1.66 11 1.90
71 0.626 0.001 0.471- 18 1.66 1 1.90
72 0.626 0.001 0.154- 17 1.66 2 1.90
73 0.601 0.251 0.154- 5 1.66 14 1.90
74 0.601 0.251 0.471- 6 1.66 13 1.90
75 0.376 0.251 0.471- 16 1.66 13 1.90
76 0.376 0.251 0.154- 15 1.66 14 1.90
77 0.338 0.001 0.313- 19 1.78 11 1.89 12 1.90
78 0.640 0.001 0.313- 19 1.78 1 1.90 2 1.90
79 0.588 0.251 0.313- 10 1.78 14 1.90 13 1.90
80 0.390 0.251 0.313- 20 1.78 14 1.89 13 1.90
81 0.739 0.853 0.387- 26 1.69 1 1.76 30 1.80
82 0.738 0.649 0.239- 25 1.69 22 1.76 30 1.80
83 0.739 0.853 0.239- 25 1.69 2 1.76 30 1.80
84 0.739 0.649 0.387- 26 1.69 21 1.76 30 1.80
85 0.989 0.603 0.387- 28 1.69 23 1.76 29 1.80
86 0.989 0.899 0.238- 7 1.69 24 1.76 9 1.80
87 0.989 0.603 0.239- 27 1.69 24 1.76 29 1.80
88 0.989 0.899 0.387- 8 1.69 23 1.76 9 1.80
89 0.851 0.501 0.154- 27 1.66 22 1.90
90 0.851 0.501 0.471- 28 1.66 21 1.90
91 0.126 0.501 0.471- 28 1.66 31 1.90
92 0.126 0.501 0.154- 27 1.66 32 1.90
93 0.101 0.751 0.154- 35 1.66 24 1.90
94 0.101 0.751 0.471- 36 1.66 23 1.90
95 0.876 0.751 0.471- 26 1.66 23 1.90
96 0.876 0.751 0.154- 25 1.66 24 1.90
97 0.838 0.501 0.313- 29 1.78 22 1.89 21 1.90
98 0.140 0.501 0.313- 29 1.78 32 1.90 31 1.90
99 0.088 0.751 0.313- 40 1.78 24 1.90 23 1.90
100 0.890 0.751 0.313- 30 1.78 23 1.90 24 1.90
101 0.239 0.853 0.387- 36 1.69 11 1.76 40 1.80
102 0.239 0.649 0.239- 35 1.69 32 1.76 40 1.80
103 0.239 0.853 0.239- 35 1.69 12 1.76 40 1.80
104 0.239 0.649 0.387- 36 1.69 31 1.76 40 1.80
105 0.489 0.603 0.387- 38 1.47 33 1.76 39 1.80
106 0.489 0.899 0.239- 17 1.69 34 1.76 19 1.80
107 0.489 0.603 0.239- 37 1.68 34 1.76 39 1.80
108 0.489 0.899 0.387- 18 1.69 33 1.76 19 1.80
109 0.351 0.501 0.155- 37 1.66 32 1.90
110 0.351 0.501 0.471- 38 1.70 31 1.90
111 0.626 0.501 0.471- 38 1.70 21 1.90
112 0.626 0.501 0.154- 37 1.66 22 1.91
113 0.601 0.751 0.154- 25 1.66 34 1.90
114 0.601 0.751 0.471- 26 1.66 33 1.90
115 0.376 0.751 0.471- 36 1.66 33 1.90
116 0.376 0.751 0.154- 35 1.66 34 1.90
117 0.338 0.501 0.313- 39 1.78 31 1.90 32 1.90
118 0.640 0.501 0.313- 39 1.78 21 1.89 22 1.90
119 0.588 0.751 0.313- 30 1.78 34 1.90 33 1.90
120 0.390 0.751 0.313- 40 1.78 34 1.89 33 1.90
121 0.489 0.537 0.525- 38 1.43
LATTYP: Found a simple tetragonal cell.
ALAT = 11.8052891300
C/A-ratio = 1.5246471138
Lattice vectors:
A1 = ( 11.8052891300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.8052891300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 17.9989000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
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 : 2508.4140
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 17.998900000 0.000000000 0.000000000 0.055558951
length of vectors
11.805289130 11.805289130 17.998900000 0.084707794 0.084707794 0.055558951
position of ions in fractional coordinates (direct lattice)
0.738703470 0.001048800 0.395888410
0.738648690 0.001100400 0.229934310
0.988629290 0.251020570 0.395823070
0.988644570 0.251036820 0.229853850
0.738511730 0.251083970 0.172982680
0.738623390 0.251025020 0.452904670
0.988614110 0.001055080 0.172777890
0.988710300 0.000975050 0.452674300
0.988687550 0.001023220 0.312719330
0.738600560 0.251043380 0.312932510
0.238756740 0.001017040 0.395854180
0.238656130 0.001053920 0.229897720
0.488621570 0.251001680 0.396039250
0.488544070 0.251098510 0.230081770
0.238621330 0.251071440 0.172958710
0.238530410 0.250999120 0.452893420
0.488618200 0.001141920 0.173042340
0.488672910 0.001005340 0.452957330
0.488686190 0.001025980 0.312984270
0.238613710 0.251023210 0.312922240
0.738426290 0.501031820 0.395982790
0.738807900 0.501069920 0.230065630
0.988621760 0.751023230 0.395734300
0.988694750 0.751017640 0.229787660
0.738494110 0.751122100 0.172938760
0.738660510 0.751088560 0.452861510
0.988626830 0.500997670 0.172845020
0.988504720 0.501030760 0.452738870
0.988602680 0.501020850 0.312796270
0.738590500 0.751038530 0.312887850
0.238525350 0.501032800 0.395898010
0.238613290 0.501038930 0.229889170
0.488593440 0.751031360 0.396019240
0.488559380 0.751089670 0.230004270
0.238687290 0.751039550 0.172876230
0.238518520 0.751084160 0.452820500
0.488497300 0.501114670 0.173102430
0.488514570 0.516649520 0.446362930
0.488556190 0.501036310 0.313053500
0.238647590 0.751010050 0.312844790
0.738734820 0.352814590 0.387179800
0.738591130 0.149309940 0.238657950
0.738546650 0.352886880 0.238641240
0.738729660 0.149257210 0.387177320
0.988707580 0.102793940 0.386987720
0.988595070 0.399232370 0.238554340
0.988692100 0.102821630 0.238493050
0.988493030 0.399246170 0.387055610
0.851087590 0.001144990 0.154296700
0.851212600 0.000982350 0.471258640
0.126192220 0.000931750 0.471228790
0.126147340 0.000990980 0.154263560
0.101084290 0.251109420 0.154388890
0.100959540 0.250973170 0.471308030
0.876154000 0.250991640 0.471418340
0.876006640 0.251091660 0.154350520
0.837651850 0.001065980 0.312785790
0.139727390 0.001005640 0.312750550
0.087593500 0.251070710 0.312838300
0.889642270 0.251012560 0.312832030
0.238597890 0.352800140 0.387169200
0.238642490 0.149262620 0.238625200
0.238659180 0.352834520 0.238663880
0.238600920 0.149232490 0.387144410
0.488694980 0.102776030 0.387234470
0.488680490 0.399287840 0.238760970
0.488705840 0.102874140 0.238735810
0.488525790 0.399256850 0.387264610
0.351089990 0.001179790 0.154526260
0.351101640 0.000944430 0.471393050
0.626204970 0.001026630 0.471460760
0.626127620 0.001186620 0.154488320
0.601049770 0.251176120 0.154372960
0.601104050 0.251025790 0.471395250
0.376040240 0.250911960 0.471452740
0.376165240 0.251109090 0.154495000
0.337668630 0.001024770 0.312957970
0.639738630 0.001038370 0.312962380
0.587620220 0.251061740 0.312988940
0.389659680 0.251009460 0.312959300
0.738712030 0.852828900 0.387131720
0.738489470 0.649248150 0.238578700
0.738643410 0.852859770 0.238630480
0.738642640 0.649236780 0.387165040
0.988505990 0.602777530 0.387028500
0.988636580 0.899227830 0.238466860
0.988598100 0.602792000 0.238507920
0.988688620 0.899229330 0.386941040
0.851079370 0.500992120 0.154236820
0.850989810 0.501043960 0.471369560
0.125974210 0.500995790 0.471278670
0.126159380 0.500949960 0.154324980
0.101119060 0.750966800 0.154340420
0.100970260 0.751093500 0.471260090
0.876218830 0.751048520 0.471305520
0.875974880 0.750982100 0.154278120
0.837574080 0.501055500 0.312773210
0.139600310 0.501031680 0.312823170
0.087602520 0.750967830 0.312770470
0.889634710 0.750985230 0.312785490
0.238619710 0.852806970 0.387062840
0.238673940 0.649231370 0.238583680
0.238679260 0.852817880 0.238562350
0.238587290 0.649245450 0.387130970
0.488603520 0.602781680 0.387276560
0.488713170 0.899307350 0.238692260
0.488743960 0.602837970 0.238765070
0.488747310 0.899246510 0.387232180
0.350997400 0.501072460 0.154548900
0.350921650 0.501034420 0.471483790
0.626029250 0.500873650 0.471477880
0.625831120 0.501054420 0.154108850
0.601035040 0.751171070 0.154380390
0.601202430 0.751057280 0.471493740
0.376069400 0.751102760 0.471366470
0.376244520 0.751002520 0.154496260
0.337543980 0.501061570 0.312951140
0.639643540 0.501030860 0.313007800
0.587617450 0.751062380 0.312957850
0.389683310 0.751055670 0.312912220
0.488572940 0.536784940 0.524683980
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
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
121 121
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.028235931 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.028235931 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.018519650 0.000000000 0.000000000 0.333333333
Length of vectors
0.028235931 0.028235931 0.018519650
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 14 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
0.000000 0.000000 0.333333 2.000000
0.333333 0.000000 0.333333 2.000000
0.000000 0.333333 0.333333 2.000000
-0.333333 0.000000 0.333333 2.000000
0.000000 -0.333333 0.333333 2.000000
0.333333 0.333333 0.333333 2.000000
-0.333333 0.333333 0.333333 2.000000
-0.333333 -0.333333 0.333333 2.000000
0.333333 -0.333333 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.028236 0.000000 0.000000 2.000000
0.000000 0.028236 0.000000 2.000000
0.028236 0.028236 0.000000 2.000000
-0.028236 0.028236 0.000000 2.000000
0.000000 0.000000 0.018520 2.000000
0.028236 0.000000 0.018520 2.000000
0.000000 0.028236 0.018520 2.000000
-0.028236 0.000000 0.018520 2.000000
0.000000 -0.028236 0.018520 2.000000
0.028236 0.028236 0.018520 2.000000
-0.028236 0.028236 0.018520 2.000000
-0.028236 -0.028236 0.018520 2.000000
0.028236 -0.028236 0.018520 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 14 k-points in BZ NKDIM = 14 number of bands NBANDS= 384
number of dos NEDOS = 301 number of ions NIONS = 121
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 324000
max r-space proj IRMAX = 1473 max aug-charges IRDMAX= 4518
dimension x,y,z NGX = 60 NGY = 60 NGZ = 90
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 180
support grid NGXF= 120 NGYF= 120 NGZF= 180
ions per type = 40 80 1
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.63 a.u.
SYSTEM = H-Si on SiO2 surface
POSCAR = H-Si on SiO2 surface
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 = 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. 19.25 19.25 29.35*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 180; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 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= -0.318E-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 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 641.0000 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 = 0.65E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.73 139.90
Fermi-wavevector in a.u.,A,eV,Ry = 1.038870 1.963179 14.684093 1.079250
Thomas-Fermi vector in A = 2.173374
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
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 63
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 : 2508.41
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 17.998900000 0.000000000 0.000000000 0.055558951
length of vectors
11.805289130 11.805289130 17.998900000 0.084707794 0.084707794 0.055558951
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.02823593 0.00000000 0.00000000 0.074
0.00000000 0.02823593 0.00000000 0.074
0.02823593 0.02823593 0.00000000 0.074
-0.02823593 0.02823593 0.00000000 0.074
0.00000000 0.00000000 0.01851965 0.074
0.02823593 0.00000000 0.01851965 0.074
0.00000000 0.02823593 0.01851965 0.074
-0.02823593 0.00000000 0.01851965 0.074
0.00000000 -0.02823593 0.01851965 0.074
0.02823593 0.02823593 0.01851965 0.074
-0.02823593 0.02823593 0.01851965 0.074
-0.02823593 -0.02823593 0.01851965 0.074
0.02823593 -0.02823593 0.01851965 0.074
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.037
0.33333333 0.00000000 0.00000000 0.074
0.00000000 0.33333333 0.00000000 0.074
0.33333333 0.33333333 0.00000000 0.074
-0.33333333 0.33333333 0.00000000 0.074
0.00000000 0.00000000 0.33333333 0.074
0.33333333 0.00000000 0.33333333 0.074
0.00000000 0.33333333 0.33333333 0.074
-0.33333333 0.00000000 0.33333333 0.074
0.00000000 -0.33333333 0.33333333 0.074
0.33333333 0.33333333 0.33333333 0.074
-0.33333333 0.33333333 0.33333333 0.074
-0.33333333 -0.33333333 0.33333333 0.074
0.33333333 -0.33333333 0.33333333 0.074
position of ions in fractional coordinates (direct lattice)
0.73870347 0.00104880 0.39588841
0.73864869 0.00110040 0.22993431
0.98862929 0.25102057 0.39582307
0.98864457 0.25103682 0.22985385
0.73851173 0.25108397 0.17298268
0.73862339 0.25102502 0.45290467
0.98861411 0.00105508 0.17277789
0.98871030 0.00097505 0.45267430
0.98868755 0.00102322 0.31271933
0.73860056 0.25104338 0.31293251
0.23875674 0.00101704 0.39585418
0.23865613 0.00105392 0.22989772
0.48862157 0.25100168 0.39603925
0.48854407 0.25109851 0.23008177
0.23862133 0.25107144 0.17295871
0.23853041 0.25099912 0.45289342
0.48861820 0.00114192 0.17304234
0.48867291 0.00100534 0.45295733
0.48868619 0.00102598 0.31298427
0.23861371 0.25102321 0.31292224
0.73842629 0.50103182 0.39598279
0.73880790 0.50106992 0.23006563
0.98862176 0.75102323 0.39573430
0.98869475 0.75101764 0.22978766
0.73849411 0.75112210 0.17293876
0.73866051 0.75108856 0.45286151
0.98862683 0.50099767 0.17284502
0.98850472 0.50103076 0.45273887
0.98860268 0.50102085 0.31279627
0.73859050 0.75103853 0.31288785
0.23852535 0.50103280 0.39589801
0.23861329 0.50103893 0.22988917
0.48859344 0.75103136 0.39601924
0.48855938 0.75108967 0.23000427
0.23868729 0.75103955 0.17287623
0.23851852 0.75108416 0.45282050
0.48849730 0.50111467 0.17310243
0.48851457 0.51664952 0.44636293
0.48855619 0.50103631 0.31305350
0.23864759 0.75101005 0.31284479
0.73873482 0.35281459 0.38717980
0.73859113 0.14930994 0.23865795
0.73854665 0.35288688 0.23864124
0.73872966 0.14925721 0.38717732
0.98870758 0.10279394 0.38698772
0.98859507 0.39923237 0.23855434
0.98869210 0.10282163 0.23849305
0.98849303 0.39924617 0.38705561
0.85108759 0.00114499 0.15429670
0.85121260 0.00098235 0.47125864
0.12619222 0.00093175 0.47122879
0.12614734 0.00099098 0.15426356
0.10108429 0.25110942 0.15438889
0.10095954 0.25097317 0.47130803
0.87615400 0.25099164 0.47141834
0.87600664 0.25109166 0.15435052
0.83765185 0.00106598 0.31278579
0.13972739 0.00100564 0.31275055
0.08759350 0.25107071 0.31283830
0.88964227 0.25101256 0.31283203
0.23859789 0.35280014 0.38716920
0.23864249 0.14926262 0.23862520
0.23865918 0.35283452 0.23866388
0.23860092 0.14923249 0.38714441
0.48869498 0.10277603 0.38723447
0.48868049 0.39928784 0.23876097
0.48870584 0.10287414 0.23873581
0.48852579 0.39925685 0.38726461
0.35108999 0.00117979 0.15452626
0.35110164 0.00094443 0.47139305
0.62620497 0.00102663 0.47146076
0.62612762 0.00118662 0.15448832
0.60104977 0.25117612 0.15437296
0.60110405 0.25102579 0.47139525
0.37604024 0.25091196 0.47145274
0.37616524 0.25110909 0.15449500
0.33766863 0.00102477 0.31295797
0.63973863 0.00103837 0.31296238
0.58762022 0.25106174 0.31298894
0.38965968 0.25100946 0.31295930
0.73871203 0.85282890 0.38713172
0.73848947 0.64924815 0.23857870
0.73864341 0.85285977 0.23863048
0.73864264 0.64923678 0.38716504
0.98850599 0.60277753 0.38702850
0.98863658 0.89922783 0.23846686
0.98859810 0.60279200 0.23850792
0.98868862 0.89922933 0.38694104
0.85107937 0.50099212 0.15423682
0.85098981 0.50104396 0.47136956
0.12597421 0.50099579 0.47127867
0.12615938 0.50094996 0.15432498
0.10111906 0.75096680 0.15434042
0.10097026 0.75109350 0.47126009
0.87621883 0.75104852 0.47130552
0.87597488 0.75098210 0.15427812
0.83757408 0.50105550 0.31277321
0.13960031 0.50103168 0.31282317
0.08760252 0.75096783 0.31277047
0.88963471 0.75098523 0.31278549
0.23861971 0.85280697 0.38706284
0.23867394 0.64923137 0.23858368
0.23867926 0.85281788 0.23856235
0.23858729 0.64924545 0.38713097
0.48860352 0.60278168 0.38727656
0.48871317 0.89930735 0.23869226
0.48874396 0.60283797 0.23876507
0.48874731 0.89924651 0.38723218
0.35099740 0.50107246 0.15454890
0.35092165 0.50103442 0.47148379
0.62602925 0.50087365 0.47147788
0.62583112 0.50105442 0.15410885
0.60103504 0.75117107 0.15438039
0.60120243 0.75105728 0.47149374
0.37606940 0.75110276 0.47136647
0.37624452 0.75100252 0.15449626
0.33754398 0.50106157 0.31295114
0.63964354 0.50103086 0.31300780
0.58761745 0.75106238 0.31295785
0.38968331 0.75105567 0.31291222
0.48857294 0.53678494 0.52468398
position of ions in cartesian coordinates (Angst):
8.72060804 0.01238139 7.12555590
8.71996135 0.01299054 4.13856465
11.67105461 2.96337041 7.12437985
11.67123500 2.96356224 4.13711646
8.71834450 2.96411886 3.11349796
8.71966268 2.96342294 8.15178586
11.67087541 0.01245552 3.10981196
11.67201096 0.01151075 8.14763946
11.67174239 0.01207941 5.62860395
8.71939316 2.96363969 5.63244095
2.81859235 0.01200645 7.12493980
2.81740462 0.01244183 4.13790607
5.76831891 2.96314740 7.12827086
5.76740400 2.96429051 4.14121877
2.81699379 2.96397094 3.11306653
2.81592046 2.96311718 8.15158338
5.76827913 0.01348070 3.11457177
5.76892499 0.01186833 8.15273369
5.76908177 0.01211199 5.63337258
2.81690384 2.96340157 5.63225611
8.71733585 5.91482550 7.12725464
8.72184087 5.91527528 4.14092827
11.67096572 8.86604637 7.12278209
11.67182739 8.86598038 4.13592511
8.71813649 8.86721356 3.11270745
8.72010089 8.86681761 8.15100903
11.67102557 5.91442235 3.11102023
11.66958403 5.91481298 8.14880165
11.67074047 5.91469599 5.62998878
8.71927440 8.86622699 5.63163712
2.81586072 5.91483707 7.12572869
2.81689888 5.91490943 4.13775218
5.76798683 8.86614235 7.12791070
5.76758474 8.86683072 4.13982386
2.81777247 8.86623904 3.11158198
2.81578009 8.86676567 8.15027090
5.76685187 5.91580357 3.11565333
5.76705574 6.09919696 8.03404174
5.76754708 5.91487850 5.63461864
2.81730380 8.86589078 5.63086209
8.72097814 4.16507824 6.96881050
8.71928184 1.76264701 4.29558058
8.71875674 4.16593165 4.29527981
8.72091723 1.76202452 6.96876586
11.67197885 1.21351218 6.96535327
11.67065063 4.71305356 4.29371571
11.67179610 1.21383907 4.29261256
11.66944602 4.71321647 6.96657522
10.04733507 0.01351694 2.77717087
10.04881085 0.01159693 8.48213714
1.48973564 0.01099958 8.48159987
1.48920582 0.01169881 2.77657439
1.19332927 2.96441931 2.77883019
1.19185656 2.96281084 8.48302610
10.34325129 2.96302888 8.48501156
10.34151166 2.96420964 2.77813957
9.88872228 0.01258420 5.62980016
1.64952224 0.01187187 5.62916587
1.03406659 2.96396232 5.63074528
10.50248422 2.96327585 5.63063242
2.81671708 4.16490766 6.96861971
2.81724359 1.76208839 4.29499111
2.81744062 4.16531352 4.29568731
2.81675285 1.76173269 6.96817352
5.76918554 1.21330075 6.96979450
5.76901448 4.71370840 4.29743482
5.76931374 1.21445897 4.29698197
5.76718820 4.71334255 6.97033699
4.14471884 0.01392776 2.78130270
4.14485637 0.01114927 8.48455637
7.39253073 0.01211966 8.48577507
7.39161759 0.01400839 2.78061982
7.09556632 2.96520672 2.77854347
7.09620711 2.96343203 8.48459597
4.43926376 2.96208823 8.48563072
4.44073942 2.96441541 2.78074006
3.98627581 0.01209771 5.63289921
7.55229949 0.01225826 5.63297858
6.93702660 2.96385643 5.63345663
4.60004518 2.96323925 5.63292314
8.72070910 10.06789174 6.96794512
8.71808171 7.66456213 4.29415416
8.71989902 10.06825617 4.29508615
8.71988993 7.66442790 6.96854484
11.66959902 7.11596302 6.96608727
11.67114067 10.61564453 4.29214117
11.67068640 7.11613385 4.29288020
11.67175502 10.61566223 6.96451308
10.04723804 5.91435683 2.77609310
10.04618075 5.91496881 8.48413357
1.48716197 5.91440015 8.48249765
1.48934796 5.91385912 2.77767988
1.19373974 8.86538020 2.77795779
1.19198311 8.86687593 8.48216323
10.34401663 8.86634493 8.48298092
10.34113673 8.86556082 2.77683645
9.88780418 5.91510505 5.62957373
1.64802202 5.91482385 5.63047295
1.03417308 8.86539236 5.62952441
10.50239497 8.86559777 5.62979476
2.81697467 10.06763285 6.96670535
2.81761487 7.66436404 4.29424380
2.81767767 10.06776165 4.29385988
2.81659194 7.66453025 6.96793162
5.76810582 7.11601201 6.97055208
5.76940027 10.61658328 4.29619812
5.76976376 7.11667653 4.29750862
5.76980331 10.61586505 6.96975328
4.14362579 5.91530527 2.78171020
4.14273154 5.91485619 8.48618959
7.39045630 5.91295826 8.48608321
7.38811732 5.91509230 2.77378978
7.09539242 8.86779167 2.77867720
7.09736851 8.86644834 8.48636868
4.43960800 8.86698525 8.48407796
4.44167534 8.86580189 2.78076273
3.98480428 5.91517671 5.63277627
7.55117693 5.91481417 5.63379609
6.93699390 8.86650855 5.63289705
4.60032414 8.86642934 5.63207576
5.76774482 6.33690142 9.44373449
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45491
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 45614
k-point 3 : 0.0000 0.3333 0.0000 plane waves: 45614
k-point 4 : 0.3333 0.3333 0.0000 plane waves: 45553
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 45553
k-point 6 : 0.0000 0.0000 0.3333 plane waves: 45575
k-point 7 : 0.3333 0.0000 0.3333 plane waves: 45575
k-point 8 : 0.0000 0.3333 0.3333 plane waves: 45575
k-point 9 : -0.3333 0.0000 0.3333 plane waves: 45575
k-point 10 : 0.0000-0.3333 0.3333 plane waves: 45575
k-point 11 : 0.3333 0.3333 0.3333 plane waves: 45570
k-point 12 : -0.3333 0.3333 0.3333 plane waves: 45570
k-point 13 : -0.3333-0.3333 0.3333 plane waves: 45570
k-point 14 : 0.3333-0.3333 0.3333 plane waves: 45570
maximum and minimum number of plane-waves per node : 45614 45491
maximum number of plane-waves: 45614
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 29
IXMIN= -19 IYMIN= -19 IZMIN= -29
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 120 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 1123719. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13494. kBytes
fftplans : 23277. kBytes
grid : 54835. kBytes
one-center: 371. kBytes
wavefun : 1001742. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ = 59
(NGX =120 NGY =120 NGZ =180)
gives a total of 89739 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 641.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1390
Maximum index for augmentation-charges 1063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 3x 3x 2
Maximum number of reciprocal cells 2x 2x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------