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 2023.08.08 23:20:52
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 = et-OH + CH3-Al-O-Si surface
PREC = Accurate
ENCUT = 500.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
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 1.18 0.73 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 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 Al 04Jan2001
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 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 11.31, 22.82] = [ 35.82,145.81] Ry
Optimized for a Real-space Cutoff 1.20 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.310 159.560 0.13E-03 0.16E-03 0.42E-07
0 8 11.310 115.863 0.12E-03 0.16E-03 0.41E-07
1 8 11.310 88.339 0.16E-03 0.14E-03 0.80E-07
1 8 11.310 48.592 0.16E-03 0.14E-03 0.78E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 11.31, 22.82] = [ 35.82,145.81] Ry
Optimized for a Real-space Cutoff 1.16 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.310 176.870 0.22E-03 0.22E-03 0.34E-07
0 8 11.310 105.762 0.21E-03 0.22E-03 0.33E-07
1 7 11.310 55.370 0.19E-03 0.26E-03 0.72E-07
1 7 11.310 20.208 0.18E-03 0.24E-03 0.66E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 11.39, 22.77] = [ 36.31,145.25] Ry
Optimized for a Real-space Cutoff 1.10 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.387 20.381 0.22E-03 0.48E-03 0.18E-06
0 7 11.387 15.268 0.22E-03 0.52E-03 0.19E-06
1 7 11.387 5.964 0.22E-03 0.73E-03 0.24E-06
1 7 11.387 5.382 0.19E-03 0.60E-03 0.21E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 11.31, 22.87] = [ 35.82,146.48] Ry
Optimized for a Real-space Cutoff 1.03 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 11.310 115.676 0.20E-03 0.90E-03 0.20E-06
0 7 11.310 87.132 0.20E-03 0.89E-03 0.19E-06
1 6 11.310 4.429 0.16E-03 0.28E-03 0.12E-06
1 6 11.310 2.733 0.12E-03 0.21E-03 0.99E-07
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 11.29, 22.57] = [ 35.68,142.71] Ry
Optimized for a Real-space Cutoff 1.20 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 11.287 19.460 0.22E-03 0.50E-03 0.19E-06
0 8 11.287 12.209 0.21E-03 0.48E-03 0.18E-06
1 8 11.287 4.655 0.21E-03 0.11E-04 0.26E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0006 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 2 EATOM= -53.5387
kinetic energy error for atom= 0.0003 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.0224 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0076 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
POSCAR: et-OH + CH3-Al-O-Si 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 0.156 0.031 0.563- 3 2.36 57 2.36
2 0.281 0.156 0.479- 5 2.36 8 2.36 3 2.38 10 2.38
3 0.125 0.125 0.521- 1 2.36 21 2.36 17 2.38 2 2.38
4 0.469 0.094 0.563- 67 2.14 62 2.36 10 2.36
5 0.312 0.062 0.437- 66 2.34 56 2.36 2 2.36
6 0.656 0.031 0.479- 16 2.36 64 2.36 62 2.38 18 2.38
7 0.406 0.281 0.563- 70 2.09 12 2.36 10 2.36
8 0.250 0.250 0.437- 69 2.11 33 2.36 2 2.36
9 0.594 0.219 0.479- 14 2.36 16 2.36 10 2.38 20 2.38
10 0.438 0.188 0.521- 4 2.36 7 2.36 2 2.38 9 2.38
11 0.531 0.406 0.479- 14 2.36 24 2.36 12 2.38 26 2.38
12 0.375 0.375 0.521- 7 2.36 37 2.36 33 2.38 11 2.38
13 0.719 0.344 0.563- 20 2.36 26 2.36
14 0.562 0.312 0.437- 9 2.36 11 2.36
15 0.781 0.156 0.563- 18 2.36 20 2.36 72 2.38
16 0.625 0.125 0.437- 6 2.36 9 2.36 71 2.64
17 0.969 0.094 0.479- 22 2.36 55 2.36 3 2.38 18 2.38
18 0.812 0.062 0.521- 15 2.36 63 2.36 17 2.38 6 2.38
19 0.906 0.281 0.479- 22 2.36 32 2.36 20 2.38 34 2.38
20 0.750 0.250 0.521- 13 2.36 15 2.36 9 2.38 19 2.38
21 0.094 0.219 0.563- 3 2.36 34 2.36 65 2.56
22 0.938 0.188 0.437- 17 2.36 19 2.36 73 2.51
23 0.656 0.531 0.563- 26 2.36 28 2.36
24 0.500 0.500 0.437- 11 2.36 49 2.36 77 2.43
25 0.844 0.469 0.479- 30 2.36 32 2.36 26 2.38 36 2.38
26 0.688 0.438 0.521- 13 2.36 23 2.36 11 2.38 25 2.38
27 0.781 0.656 0.479- 30 2.36 40 2.36 28 2.38 42 2.38
28 0.625 0.625 0.521- 23 2.36 53 2.36 49 2.38 27 2.38
29 0.969 0.594 0.563- 36 2.36 42 2.36 74 2.73
30 0.812 0.562 0.437- 85 2.35 27 2.36 25 2.36
31 0.031 0.406 0.563- 68 2.28 36 2.36 34 2.36
32 0.875 0.375 0.437- 79 2.03 25 2.36 19 2.36
33 0.219 0.344 0.479- 8 2.36 38 2.36 34 2.38 12 2.38
34 0.062 0.312 0.521- 21 2.36 31 2.36 19 2.38 33 2.38
35 0.156 0.531 0.479- 38 2.36 48 2.36 36 2.38 50 2.38
36 0.000 0.500 0.521- 29 2.36 31 2.36 25 2.38 35 2.38
37 0.344 0.469 0.563- 12 2.36 50 2.36
38 0.188 0.438 0.437- 33 2.36 35 2.36 75 2.65
39 0.906 0.781 0.563- 42 2.36 44 2.36 84 2.70
40 0.750 0.750 0.437- 27 2.36 60 2.36
41 0.094 0.719 0.479- 46 2.36 48 2.36 42 2.38 52 2.38
42 0.938 0.688 0.521- 29 2.36 39 2.36 27 2.38 41 2.38
43 0.031 0.906 0.479- 46 2.36 55 2.36 44 2.38 57 2.38
44 0.875 0.875 0.521- 39 2.36 63 2.36 60 2.38 43 2.38
45 0.219 0.844 0.563- 52 2.36 57 2.36 80 2.64
46 0.062 0.812 0.437- 41 2.36 43 2.36
47 0.281 0.656 0.563- 50 2.36 52 2.36
48 0.125 0.625 0.437- 35 2.36 41 2.36
49 0.469 0.594 0.479- 24 2.36 54 2.36 50 2.38 28 2.38
50 0.312 0.562 0.521- 37 2.36 47 2.36 35 2.38 49 2.38
51 0.406 0.781 0.479- 54 2.36 59 2.36 52 2.38 61 2.38
52 0.250 0.750 0.521- 45 2.36 47 2.36 41 2.38 51 2.38
53 0.594 0.719 0.563- 28 2.36 61 2.36
54 0.438 0.688 0.437- 49 2.36 51 2.36 83 2.47
55 0.000 0.000 0.437- 17 2.36 43 2.36
56 0.344 0.969 0.479- 5 2.36 59 2.36 57 2.38 62 2.38
57 0.188 0.938 0.521- 1 2.36 45 2.36 43 2.38 56 2.38
58 0.531 0.906 0.563- 61 2.36 62 2.36
59 0.375 0.875 0.437- 51 2.36 56 2.36
60 0.719 0.844 0.479- 40 2.36 64 2.36 61 2.38 44 2.38
61 0.562 0.812 0.521- 53 2.36 58 2.36 51 2.38 60 2.38
62 0.500 0.000 0.521- 4 2.36 58 2.36 56 2.38 6 2.38
63 0.844 0.969 0.563- 87 2.17 44 2.36 18 2.36
64 0.688 0.938 0.437- 6 2.36 60 2.36 86 2.61
65 0.111 0.139 0.624- 92 1.84 114 1.88 103 1.90 21 2.56
66 0.222 0.028 0.376- 89 1.84 94 1.88 136 1.90 5 2.34
67 0.444 0.056 0.624- 96 1.84 93 1.88 109 1.90 4 2.14
68 0.111 0.389 0.624- 101 1.84 132 1.88 121 1.90 31 2.28
69 0.222 0.278 0.376- 98 1.84 105 1.88 91 1.90 8 2.11
70 0.444 0.306 0.624- 107 1.84 102 1.88 127 1.90 7 2.09
71 0.556 0.194 0.376- 104 1.84 111 1.88 95 1.90 16 2.64
72 0.778 0.222 0.624- 113 1.84 108 1.88 133 1.90 15 2.38
73 0.889 0.111 0.376- 110 1.84 90 1.88 97 1.90 22 2.51
74 0.111 0.639 0.624- 119 1.84 150 1.88 139 1.90 29 2.73
75 0.222 0.528 0.376- 116 1.84 123 1.88 100 1.90 38 2.65
76 0.444 0.556 0.624- 125 1.84 120 1.88 145 1.90
77 0.556 0.444 0.376- 122 1.84 129 1.88 106 1.90 24 2.43
78 0.778 0.472 0.624- 131 1.84 126 1.88 151 1.90
79 0.889 0.361 0.376- 128 1.84 99 1.88 112 1.90 32 2.03
80 0.111 0.889 0.624- 137 1.84 159 1.88 152 1.90 45 2.64
81 0.222 0.778 0.376- 134 1.84 141 1.88 118 1.90
82 0.444 0.806 0.624- 143 1.84 138 1.88 155 1.90
83 0.556 0.694 0.376- 140 1.84 147 1.88 124 1.90 54 2.47
84 0.778 0.722 0.624- 149 1.84 144 1.88 160 1.90 39 2.70
85 0.889 0.611 0.376- 146 1.84 117 1.88 130 1.90 30 2.35
86 0.556 0.944 0.376- 153 1.84 157 1.88 142 1.90 64 2.61
87 0.778 0.972 0.624- 158 1.84 154 1.88 115 1.90 63 2.17
88 0.889 0.861 0.376- 156 1.84 135 1.88 148 1.90
89 0.111 0.062 0.350- 66 1.84
90 0.009 0.164 0.350- 73 1.88
91 0.213 0.190 0.350- 69 1.90
92 0.222 0.104 0.650- 65 1.84
93 0.324 0.002 0.650- 67 1.88
94 0.342 0.081 0.350- 66 1.88
95 0.547 0.107 0.350- 71 1.90
96 0.556 0.021 0.650- 67 1.84
97 0.880 0.023 0.350- 73 1.90
98 0.111 0.312 0.350- 69 1.84
99 0.009 0.414 0.350- 79 1.88
100 0.213 0.440 0.350- 75 1.90
101 0.222 0.354 0.650- 68 1.84
102 0.324 0.252 0.650- 70 1.88
103 0.120 0.227 0.650- 65 1.90
104 0.444 0.229 0.350- 71 1.84
105 0.342 0.331 0.350- 69 1.88
106 0.547 0.357 0.350- 77 1.90
107 0.556 0.271 0.650- 70 1.84
108 0.658 0.169 0.650- 72 1.88
109 0.453 0.143 0.650- 67 1.90
110 0.778 0.146 0.350- 73 1.84
111 0.676 0.248 0.350- 71 1.88
112 0.880 0.273 0.350- 79 1.90
113 0.889 0.188 0.650- 72 1.84
114 0.991 0.086 0.650- 65 1.88
115 0.787 0.060 0.650- 87 1.90
116 0.111 0.562 0.350- 75 1.84
117 0.009 0.664 0.350- 85 1.88
118 0.213 0.690 0.350- 81 1.90
119 0.222 0.604 0.650- 74 1.84
120 0.324 0.502 0.650- 76 1.88
121 0.120 0.477 0.650- 68 1.90
122 0.444 0.479 0.350- 77 1.84
123 0.342 0.581 0.350- 75 1.88
124 0.547 0.607 0.350- 83 1.90
125 0.556 0.521 0.650- 162 1.50 76 1.84
126 0.658 0.419 0.650- 78 1.88
127 0.453 0.393 0.650- 70 1.90
128 0.778 0.396 0.350- 79 1.84
129 0.676 0.498 0.350- 77 1.88
130 0.880 0.523 0.350- 85 1.90
131 0.889 0.438 0.650- 78 1.84
132 0.991 0.336 0.650- 68 1.88
133 0.787 0.310 0.650- 72 1.90
134 0.111 0.812 0.350- 81 1.84
135 0.009 0.914 0.350- 88 1.88
136 0.213 0.940 0.350- 66 1.90
137 0.222 0.854 0.650- 80 1.84
138 0.324 0.752 0.650- 82 1.88
139 0.120 0.727 0.650- 74 1.90
140 0.444 0.729 0.350- 83 1.84
141 0.342 0.831 0.350- 81 1.88
142 0.547 0.857 0.350- 86 1.90
143 0.556 0.771 0.650- 82 1.84
144 0.658 0.669 0.650- 84 1.88
145 0.453 0.643 0.650- 76 1.90
146 0.778 0.646 0.350- 85 1.84
147 0.676 0.748 0.350- 83 1.88
148 0.880 0.773 0.350- 88 1.90
149 0.889 0.688 0.650- 84 1.84
150 0.991 0.586 0.650- 74 1.88
151 0.787 0.560 0.650- 78 1.90
152 0.120 0.977 0.650- 80 1.90
153 0.444 0.979 0.350- 86 1.84
154 0.658 0.919 0.650- 87 1.88
155 0.453 0.893 0.650- 82 1.90
156 0.778 0.896 0.350- 88 1.84
157 0.676 0.998 0.350- 86 1.88
158 0.889 0.938 0.650- 87 1.84
159 0.991 0.836 0.650- 80 1.88
160 0.787 0.810 0.650- 84 1.90
161 0.531 0.564 0.918- 173 1.05 164 1.50
162 0.556 0.521 0.695- 167 1.09 165 1.09 166 1.09 125 1.50
163 0.429 0.445 0.909- 168 1.09 170 1.09 169 1.09 164 1.54
164 0.484 0.511 0.887- 171 1.09 172 1.09 161 1.50 163 1.54
165 0.627 0.501 0.707- 162 1.09
166 0.557 0.574 0.707- 162 1.09
167 0.483 0.488 0.707- 162 1.09
168 0.341 0.444 0.909- 163 1.09
169 0.448 0.399 0.893- 163 1.09
170 0.458 0.446 0.940- 163 1.09
171 0.425 0.532 0.868- 164 1.09
172 0.549 0.498 0.867- 164 1.09
173 0.485 0.601 0.929- 161 1.05
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.6241640874
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -32.7270000000)
A3 = ( -3.0488511500, 19.2297039200, 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 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 monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The constrained 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 : 7848.6326
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
position of ions in fractional coordinates (direct lattice)
0.156250000 0.031250000 0.562660180
0.281250000 0.156250000 0.479113270
0.125000000 0.125000000 0.520886730
0.468750000 0.093750000 0.562660180
0.312500000 0.062500000 0.437339820
0.656250000 0.031250000 0.479113270
0.406250000 0.281250000 0.562660180
0.250000000 0.250000000 0.437339820
0.593750000 0.218750000 0.479113270
0.437500000 0.187500000 0.520886730
0.531250000 0.406250000 0.479113270
0.375000000 0.375000000 0.520886730
0.718750000 0.343750000 0.562660180
0.562500000 0.312500000 0.437339820
0.781250000 0.156250000 0.562660180
0.625000000 0.125000000 0.437339820
0.968750000 0.093750000 0.479113270
0.812500000 0.062500000 0.520886730
0.906250000 0.281250000 0.479113270
0.750000000 0.250000000 0.520886730
0.093750000 0.218750000 0.562660180
0.937500000 0.187500000 0.437339820
0.656250000 0.531250000 0.562660180
0.500000000 0.500000000 0.437339820
0.843750000 0.468750000 0.479113270
0.687500000 0.437500000 0.520886730
0.781250000 0.656250000 0.479113270
0.625000000 0.625000000 0.520886730
0.968750000 0.593750000 0.562660180
0.812500000 0.562500000 0.437339820
0.031250000 0.406250000 0.562660180
0.875000000 0.375000000 0.437339820
0.218750000 0.343750000 0.479113270
0.062500000 0.312500000 0.520886730
0.156250000 0.531250000 0.479113270
1.000000000 0.500000000 0.520886730
0.343750000 0.468750000 0.562660180
0.187500000 0.437500000 0.437339820
0.906250000 0.781250000 0.562660180
0.750000000 0.750000000 0.437339820
0.093750000 0.718750000 0.479113270
0.937500000 0.687500000 0.520886730
0.031250000 0.906250000 0.479113270
0.875000000 0.875000000 0.520886730
0.218750000 0.843750000 0.562660180
0.062500000 0.812500000 0.437339820
0.281250000 0.656250000 0.562660180
0.125000000 0.625000000 0.437339820
0.468750000 0.593750000 0.479113270
0.312500000 0.562500000 0.520886730
0.406250000 0.781250000 0.479113270
0.250000000 0.750000000 0.520886730
0.593750000 0.718750000 0.562660180
0.437500000 0.687500000 0.437339820
0.000000000 0.000000000 0.437339820
0.343750000 0.968750000 0.479113270
0.187500000 0.937500000 0.520886730
0.531250000 0.906250000 0.562660180
0.375000000 0.875000000 0.437339820
0.718750000 0.843750000 0.479113270
0.562500000 0.812500000 0.520886730
0.500000000 0.000000000 0.520886730
0.843750000 0.968750000 0.562660180
0.687500000 0.937500000 0.437339820
0.111111110 0.138888890 0.623771730
0.222222220 0.027777780 0.376228270
0.444444440 0.055555560 0.623771730
0.111111110 0.388888890 0.623771730
0.222222220 0.277777780 0.376228270
0.444444440 0.305555560 0.623771730
0.555555560 0.194444440 0.376228270
0.777777780 0.222222220 0.623771730
0.888888890 0.111111110 0.376228270
0.111111110 0.638888890 0.623771730
0.222222220 0.527777780 0.376228270
0.444444440 0.555555560 0.623771730
0.555555560 0.444444440 0.376228270
0.777777780 0.472222220 0.623771730
0.888888890 0.361111110 0.376228270
0.111111110 0.888888890 0.623771730
0.222222220 0.777777780 0.376228270
0.444444440 0.805555560 0.623771730
0.555555560 0.694444440 0.376228270
0.777777780 0.722222220 0.623771730
0.888888890 0.611111110 0.376228270
0.555555560 0.944444440 0.376228270
0.777777780 0.972222220 0.623771730
0.888888890 0.861111110 0.376228270
0.111111110 0.062343250 0.350365690
0.009050260 0.164404100 0.350365690
0.213171960 0.189919310 0.350365690
0.222222220 0.104323410 0.649634310
0.324283070 0.002262570 0.649634310
0.342383600 0.081070770 0.350365690
0.546505290 0.106585980 0.350365690
0.555555560 0.020990080 0.649634310
0.879838620 0.023252650 0.350365690
0.111111110 0.312343250 0.350365690
0.009050260 0.414404100 0.350365690
0.213171960 0.439919310 0.350365690
0.222222220 0.354323410 0.649634310
0.324283070 0.252262570 0.649634310
0.120161380 0.226747350 0.649634310
0.444444440 0.229009920 0.350365690
0.342383600 0.331070770 0.350365690
0.546505290 0.356585980 0.350365690
0.555555560 0.270990080 0.649634310
0.657616400 0.168929230 0.649634310
0.453494710 0.143414020 0.649634310
0.777777780 0.145676590 0.350365690
0.675716930 0.247737430 0.350365690
0.879838620 0.273252650 0.350365690
0.888888890 0.187656750 0.649634310
0.990949740 0.085595900 0.649634310
0.786828040 0.060080690 0.649634310
0.111111110 0.562343250 0.350365690
0.009050260 0.664404100 0.350365690
0.213171960 0.689919310 0.350365690
0.222222220 0.604323410 0.649634310
0.324283070 0.502262570 0.649634310
0.120161380 0.476747350 0.649634310
0.444444440 0.479009920 0.350365690
0.342383600 0.581070770 0.350365690
0.546505290 0.606585980 0.350365690
0.555555560 0.520990080 0.649634310
0.657616400 0.418929230 0.649634310
0.453494710 0.393414020 0.649634310
0.777777780 0.395676590 0.350365690
0.675716930 0.497737430 0.350365690
0.879838620 0.523252650 0.350365690
0.888888890 0.437656750 0.649634310
0.990949740 0.335595900 0.649634310
0.786828040 0.310080690 0.649634310
0.111111110 0.812343250 0.350365690
0.009050260 0.914404100 0.350365690
0.213171960 0.939919310 0.350365690
0.222222220 0.854323410 0.649634310
0.324283070 0.752262570 0.649634310
0.120161380 0.726747350 0.649634310
0.444444440 0.729009920 0.350365690
0.342383600 0.831070770 0.350365690
0.546505290 0.856585980 0.350365690
0.555555560 0.770990080 0.649634310
0.657616400 0.668929230 0.649634310
0.453494710 0.643414020 0.649634310
0.777777780 0.645676590 0.350365690
0.675716930 0.747737430 0.350365690
0.879838620 0.773252650 0.350365690
0.888888890 0.687656750 0.649634310
0.990949740 0.585595900 0.649634310
0.786828040 0.560080690 0.649634310
0.120161380 0.976747350 0.649634310
0.444444440 0.979009920 0.350365690
0.657616400 0.918929230 0.649634310
0.453494710 0.893414020 0.649634310
0.777777780 0.895676590 0.350365690
0.675716930 0.997737430 0.350365690
0.888888890 0.937656750 0.649634310
0.990949740 0.835595900 0.649634310
0.786828040 0.810080690 0.649634310
0.531323800 0.564286310 0.917741890
0.555555550 0.520990050 0.695468020
0.428997580 0.445170750 0.909023790
0.484295930 0.511067060 0.886841410
0.627029960 0.500932770 0.706569960
0.557088640 0.573916990 0.706569980
0.482548060 0.488120380 0.706569960
0.341344240 0.444066470 0.909023790
0.448293410 0.399266030 0.893323270
0.458215360 0.445538840 0.940424830
0.424614110 0.532099310 0.868231190
0.548943920 0.498003060 0.867296740
0.484605230 0.600734010 0.928756960
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
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.026001440 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.026001440 0.030555810
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.040092 0.006357 0.000000 1.000000
0.000000 0.026001 0.000000 1.000000
0.040092 0.032358 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 480
number of dos NEDOS = 301 number of ions NIONS = 173
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 3100 max aug-charges IRDMAX= 16650
dimension x,y,z NGX = 96 NGY = 144 NGZ = 240
dimension x,y,z NGXF= 192 NGYF= 288 NGZF= 480
support grid NGXF= 192 NGYF= 288 NGZF= 480
ions per type = 64 24 73 3 9
NGX,Y,Z is equivalent to a cutoff of 12.80, 12.30, 12.19 a.u.
NGXF,Y,Z is equivalent to a cutoff of 25.59, 24.59, 24.38 a.u.
SYSTEM = et-OH + CH3-Al-O-Si surface
POSCAR = et-OH + CH3-Al-O-Si surface
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 500.0 eV 36.75 Ry 6.06 a.u. 22.74 35.50 59.67*2*pi/ulx,y,z
ENINI = 500.0 initial cutoff
ENAUG = 644.9 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 = -0.00025 -0.00025 -0.00025 -0.00025
ROPT = -0.00025
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= -0.355E-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 26.98 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 3.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.18 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 787.0000 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 = 0.52E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 45.37 306.16
Fermi-wavevector in a.u.,A,eV,Ry = 0.760563 1.437255 7.870368 0.578456
Thomas-Fermi vector in A = 1.859608
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
using selective dynamics as specified on POSCAR
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 86
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 : 500.00
volume of cell : 7848.63
direct lattice vectors reciprocal lattice vectors
12.471400000 0.000000000 0.000000000 0.080183460 0.012713011 0.000000000
-3.048851150 19.229703920 0.000000000 0.000000000 0.052002881 0.000000000
0.000000000 0.000000000 32.727000000 0.000000000 0.000000000 0.030555810
length of vectors
12.471400000 19.469900005 32.727000000 0.081185022 0.052002881 0.030555810
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04009173 0.00635651 0.00000000 0.250
0.00000000 0.02600144 0.00000000 0.250
0.04009173 0.03235795 0.00000000 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 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.15625000 0.03125000 0.56266018
0.28125000 0.15625000 0.47911327
0.12500000 0.12500000 0.52088673
0.46875000 0.09375000 0.56266018
0.31250000 0.06250000 0.43733982
0.65625000 0.03125000 0.47911327
0.40625000 0.28125000 0.56266018
0.25000000 0.25000000 0.43733982
0.59375000 0.21875000 0.47911327
0.43750000 0.18750000 0.52088673
0.53125000 0.40625000 0.47911327
0.37500000 0.37500000 0.52088673
0.71875000 0.34375000 0.56266018
0.56250000 0.31250000 0.43733982
0.78125000 0.15625000 0.56266018
0.62500000 0.12500000 0.43733982
0.96875000 0.09375000 0.47911327
0.81250000 0.06250000 0.52088673
0.90625000 0.28125000 0.47911327
0.75000000 0.25000000 0.52088673
0.09375000 0.21875000 0.56266018
0.93750000 0.18750000 0.43733982
0.65625000 0.53125000 0.56266018
0.50000000 0.50000000 0.43733982
0.84375000 0.46875000 0.47911327
0.68750000 0.43750000 0.52088673
0.78125000 0.65625000 0.47911327
0.62500000 0.62500000 0.52088673
0.96875000 0.59375000 0.56266018
0.81250000 0.56250000 0.43733982
0.03125000 0.40625000 0.56266018
0.87500000 0.37500000 0.43733982
0.21875000 0.34375000 0.47911327
0.06250000 0.31250000 0.52088673
0.15625000 0.53125000 0.47911327
0.00000000 0.50000000 0.52088673
0.34375000 0.46875000 0.56266018
0.18750000 0.43750000 0.43733982
0.90625000 0.78125000 0.56266018
0.75000000 0.75000000 0.43733982
0.09375000 0.71875000 0.47911327
0.93750000 0.68750000 0.52088673
0.03125000 0.90625000 0.47911327
0.87500000 0.87500000 0.52088673
0.21875000 0.84375000 0.56266018
0.06250000 0.81250000 0.43733982
0.28125000 0.65625000 0.56266018
0.12500000 0.62500000 0.43733982
0.46875000 0.59375000 0.47911327
0.31250000 0.56250000 0.52088673
0.40625000 0.78125000 0.47911327
0.25000000 0.75000000 0.52088673
0.59375000 0.71875000 0.56266018
0.43750000 0.68750000 0.43733982
0.00000000 0.00000000 0.43733982
0.34375000 0.96875000 0.47911327
0.18750000 0.93750000 0.52088673
0.53125000 0.90625000 0.56266018
0.37500000 0.87500000 0.43733982
0.71875000 0.84375000 0.47911327
0.56250000 0.81250000 0.52088673
0.50000000 0.00000000 0.52088673
0.84375000 0.96875000 0.56266018
0.68750000 0.93750000 0.43733982
0.11111111 0.13888889 0.62377173
0.22222222 0.02777778 0.37622827
0.44444444 0.05555556 0.62377173
0.11111111 0.38888889 0.62377173
0.22222222 0.27777778 0.37622827
0.44444444 0.30555556 0.62377173
0.55555556 0.19444444 0.37622827
0.77777778 0.22222222 0.62377173
0.88888889 0.11111111 0.37622827
0.11111111 0.63888889 0.62377173
0.22222222 0.52777778 0.37622827
0.44444444 0.55555556 0.62377173
0.55555556 0.44444444 0.37622827
0.77777778 0.47222222 0.62377173
0.88888889 0.36111111 0.37622827
0.11111111 0.88888889 0.62377173
0.22222222 0.77777778 0.37622827
0.44444444 0.80555556 0.62377173
0.55555556 0.69444444 0.37622827
0.77777778 0.72222222 0.62377173
0.88888889 0.61111111 0.37622827
0.55555556 0.94444444 0.37622827
0.77777778 0.97222222 0.62377173
0.88888889 0.86111111 0.37622827
0.11111111 0.06234325 0.35036569
0.00905026 0.16440410 0.35036569
0.21317196 0.18991931 0.35036569
0.22222222 0.10432341 0.64963431
0.32428307 0.00226257 0.64963431
0.34238360 0.08107077 0.35036569
0.54650529 0.10658598 0.35036569
0.55555556 0.02099008 0.64963431
0.87983862 0.02325265 0.35036569
0.11111111 0.31234325 0.35036569
0.00905026 0.41440410 0.35036569
0.21317196 0.43991931 0.35036569
0.22222222 0.35432341 0.64963431
0.32428307 0.25226257 0.64963431
0.12016138 0.22674735 0.64963431
0.44444444 0.22900992 0.35036569
0.34238360 0.33107077 0.35036569
0.54650529 0.35658598 0.35036569
0.55555556 0.27099008 0.64963431
0.65761640 0.16892923 0.64963431
0.45349471 0.14341402 0.64963431
0.77777778 0.14567659 0.35036569
0.67571693 0.24773743 0.35036569
0.87983862 0.27325265 0.35036569
0.88888889 0.18765675 0.64963431
0.99094974 0.08559590 0.64963431
0.78682804 0.06008069 0.64963431
0.11111111 0.56234325 0.35036569
0.00905026 0.66440410 0.35036569
0.21317196 0.68991931 0.35036569
0.22222222 0.60432341 0.64963431
0.32428307 0.50226257 0.64963431
0.12016138 0.47674735 0.64963431
0.44444444 0.47900992 0.35036569
0.34238360 0.58107077 0.35036569
0.54650529 0.60658598 0.35036569
0.55555556 0.52099008 0.64963431
0.65761640 0.41892923 0.64963431
0.45349471 0.39341402 0.64963431
0.77777778 0.39567659 0.35036569
0.67571693 0.49773743 0.35036569
0.87983862 0.52325265 0.35036569
0.88888889 0.43765675 0.64963431
0.99094974 0.33559590 0.64963431
0.78682804 0.31008069 0.64963431
0.11111111 0.81234325 0.35036569
0.00905026 0.91440410 0.35036569
0.21317196 0.93991931 0.35036569
0.22222222 0.85432341 0.64963431
0.32428307 0.75226257 0.64963431
0.12016138 0.72674735 0.64963431
0.44444444 0.72900992 0.35036569
0.34238360 0.83107077 0.35036569
0.54650529 0.85658598 0.35036569
0.55555556 0.77099008 0.64963431
0.65761640 0.66892923 0.64963431
0.45349471 0.64341402 0.64963431
0.77777778 0.64567659 0.35036569
0.67571693 0.74773743 0.35036569
0.87983862 0.77325265 0.35036569
0.88888889 0.68765675 0.64963431
0.99094974 0.58559590 0.64963431
0.78682804 0.56008069 0.64963431
0.12016138 0.97674735 0.64963431
0.44444444 0.97900992 0.35036569
0.65761640 0.91892923 0.64963431
0.45349471 0.89341402 0.64963431
0.77777778 0.89567659 0.35036569
0.67571693 0.99773743 0.35036569
0.88888889 0.93765675 0.64963431
0.99094974 0.83559590 0.64963431
0.78682804 0.81008069 0.64963431
0.53132380 0.56428631 0.91774189
0.55555555 0.52099005 0.69546802
0.42899758 0.44517075 0.90902379
0.48429593 0.51106706 0.88684141
0.62702996 0.50093277 0.70656996
0.55708864 0.57391699 0.70656998
0.48254806 0.48812038 0.70656996
0.34134424 0.44406647 0.90902379
0.44829341 0.39926603 0.89332327
0.45821536 0.44553884 0.94042483
0.42461411 0.53209931 0.86823119
0.54894392 0.49800306 0.86729674
0.48460523 0.60073401 0.92875696
position of ions in cartesian coordinates (Angst):
1.85337965 0.60092825 18.41417971
3.03119826 3.00464124 15.67993999
1.17781861 2.40371299 17.04706001
5.56013895 1.80278474 18.41417971
3.70675930 1.20185649 14.31282029
8.08907965 0.60092825 15.67993999
4.20901686 5.40835423 18.41417971
2.35563721 4.80742598 14.31282029
6.73795756 4.20649773 15.67993999
4.88457791 3.60556948 17.04706001
5.38683547 7.81206722 15.67993999
3.53345582 7.21113897 17.04706001
7.91577617 6.61021072 18.41417971
6.06239652 6.00928247 14.31282029
9.26689826 3.00464124 18.41417971
7.41351861 2.40371299 14.31282029
11.79583895 1.80278474 15.67993999
9.94245930 1.20185649 17.04706001
10.44471686 5.40835423 15.67993999
8.59133721 4.80742598 17.04706001
0.50225756 4.20649773 18.41417971
11.12027791 3.60556948 14.31282029
6.56465408 10.21578021 18.41417971
4.71127442 9.61485196 14.31282029
9.09359477 9.01392371 15.67993999
7.24021512 8.41299546 17.04706001
7.74247268 12.61949320 15.67993999
5.88909303 12.01856495 17.04706001
10.27141338 11.41763670 18.41417971
8.41803373 10.81670845 14.31282029
-0.84886453 7.81206722 18.41417971
9.76915582 7.21113897 14.31282029
1.68007617 6.61021072 15.67993999
-0.17330348 6.00928247 17.04706001
0.32895408 10.21578021 15.67993999
-1.52442557 9.61485196 17.04706001
2.85789477 9.01392371 18.41417971
1.00451512 8.41299546 14.31282029
8.92029129 15.02320619 18.41417971
7.06691164 14.42227794 14.31282029
-1.02216801 13.82134969 15.67993999
9.59585233 13.22042144 17.04706001
-2.37329010 17.42691918 15.67993999
8.24473024 16.82599093 17.04706001
0.15565059 16.22506268 18.41417971
-1.69772906 15.62413443 14.31282029
1.50677268 12.61949320 18.41417971
-0.34660697 12.01856495 14.31282029
4.03571338 11.41763670 15.67993999
2.18233373 10.81670845 17.04706001
2.68459129 15.02320619 15.67993999
0.83121164 14.42227794 17.04706001
5.21353199 13.82134969 18.41417971
3.36015233 13.22042144 14.31282029
0.00000000 0.00000000 14.31282029
1.33346920 18.62877567 15.67993999
-0.51991045 18.02784742 17.04706001
3.86240990 17.42691918 18.41417971
2.00903024 16.82599093 14.31282029
6.39135059 16.22506268 15.67993999
4.53797094 15.62413443 17.04706001
6.23570000 0.00000000 17.04706001
7.56916920 18.62877567 18.41417971
5.71578955 18.02784742 14.31282029
0.96225955 2.67079223 20.41417741
2.68673188 0.53415848 12.31282259
5.37346376 1.06831697 20.41417741
0.20004676 7.47821821 20.41417741
1.92451909 5.34158446 12.31282259
4.61125097 5.87574295 20.41417741
6.33572346 3.73910901 12.31282259
9.02245533 4.27326750 20.41417741
10.74692767 2.13663375 12.31282259
-0.56216603 12.28564419 20.41417741
1.16230630 10.14901044 12.31282259
3.84903818 10.68316893 20.41417741
5.57351067 8.54653499 12.31282259
8.26024255 9.08069348 20.41417741
9.98471488 6.94405973 12.31282259
-1.32437882 17.09307017 20.41417741
0.40009352 14.95643642 12.31282259
3.08682539 15.49059491 20.41417741
4.81129788 13.35396097 12.31282259
7.49802976 13.88811946 20.41417741
9.22250209 11.75148571 12.31282259
4.04908509 18.16138695 12.31282259
6.73581697 18.69554544 20.41417741
8.46028930 16.55891169 12.31282259
1.19563581 1.19884224 11.46641794
-0.38837422 3.16144217 11.46641794
2.07951708 3.65209210 11.46641794
2.45335565 2.00610829 21.26058206
4.03736564 0.04350855 21.26058206
4.02283012 1.55896690 11.46641794
6.49072129 2.04961684 11.46641794
6.86455998 0.40363302 21.26058206
10.90192550 0.44714157 11.46641794
0.43342302 6.00626822 11.46641794
-1.15058700 7.96886815 11.46641794
1.31730429 8.45951808 11.46641794
1.69114286 6.81353427 21.26058206
3.27515285 4.85093453 21.26058206
0.80726172 4.36028441 21.26058206
4.84462723 4.40379296 11.46641794
3.26061733 6.36639288 11.46641794
5.72850850 6.85704282 11.46641794
6.10234719 5.21105900 21.26058206
7.68635709 3.24845908 21.26058206
5.21846593 2.75780914 21.26058206
9.25583157 2.80131769 11.46641794
7.67182157 4.76391743 11.46641794
10.13971271 5.25456755 11.46641794
10.51355140 3.60858374 21.26058206
12.09756143 1.64598381 21.26058206
9.62967014 1.15533388 21.26058206
-0.32878977 10.81369420 11.46641794
-1.91279979 12.77629413 11.46641794
0.55509150 13.26694406 11.46641794
0.92893007 11.62096025 21.26058206
2.51294007 9.65836051 21.26058206
0.04504893 9.16771039 21.26058206
4.08241444 9.21121894 11.46641794
2.49840454 11.17381886 11.46641794
4.96629571 11.66446880 11.46641794
5.34013441 10.01848498 21.26058206
6.92414431 8.05588506 21.26058206
4.45625314 7.56523512 21.26058206
8.49361878 7.60874367 11.46641794
6.90960878 9.57134341 11.46641794
9.37749992 10.06199353 11.46641794
9.75133862 8.41600972 21.26058206
11.33534864 6.45340979 21.26058206
8.86745735 5.96275986 21.26058206
-1.09100255 15.62112018 11.46641794
-2.67501258 17.58372011 11.46641794
-0.20712129 18.07437004 11.46641794
0.16671728 16.42838623 21.26058206
1.75072728 14.46578649 21.26058206
-0.71716386 13.97513637 21.26058206
3.32020166 14.01864492 11.46641794
1.73619176 15.98124484 11.46641794
4.20408292 16.47189478 11.46641794
4.57792162 14.82591096 21.26058206
6.16193152 12.86331104 21.26058206
3.69404035 12.37266110 21.26058206
7.73140599 12.41616965 11.46641794
6.14739600 14.37876939 11.46641794
8.61528713 14.86941951 11.46641794
8.98912583 13.22343570 21.26058206
10.57313585 11.26083577 21.26058206
8.10524456 10.77018584 21.26058206
-1.47937665 18.78256235 21.26058206
2.55798887 18.82607090 11.46641794
5.39971873 17.67073702 21.26058206
2.93182756 17.18008708 21.26058206
6.96919320 17.22359563 11.46641794
5.38518321 19.18619537 11.46641794
8.22691304 18.03086168 21.26058206
9.81092307 16.06826175 21.26058206
7.34303177 15.57761182 21.26058206
4.90592667 10.85105867 30.03493883
5.34013437 10.01848441 22.76058189
3.99294107 8.56050172 29.74962158
4.48168087 9.82766825 29.02365883
6.29267199 9.63278885 23.12391508
5.19788779 11.03625379 23.12391574
4.52984349 9.38641038 23.12391508
2.90314799 8.53926674 29.74962158
4.37354374 7.67776754 29.23579066
4.35620544 8.56757998 30.77728341
3.67324082 10.23211219 28.41460216
5.32776200 9.57645140 28.38402041
4.21215709 11.55193715 30.39542903
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 199221
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 199316
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 199264
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 199218
maximum and minimum number of plane-waves per node : 199316 199218
maximum number of plane-waves: 199316
maximum index in each direction:
IXMAX= 22 IYMAX= 35 IZMAX= 59
IXMIN= -23 IYMIN= -35 IZMIN= -59
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 96
NGY is ok and might be reduce to 144
NGZ is ok and might be reduce to 240
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 2514121. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 40225. kBytes
fftplans : 236632. kBytes
grid : 665542. kBytes
one-center: 531. kBytes
wavefun : 1541191. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 45 NGY = 71 NGZ =119
(NGX =192 NGY =288 NGZ =480)
gives a total of 380205 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 787.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2977
Maximum index for augmentation-charges 4010 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.089
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.6367527E+04 (-0.2798272E+05)
number of electron 787.0000000 magnetization
augmentation part 787.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21108746
Ewald energy TEWEN = 166552.38655934
-Hartree energ DENC = -201728.87689308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.35573041
PAW double counting = 32871.61114543 -31111.82331187
entropy T*S EENTRO = -0.00562248
eigenvalues EBANDS = -1204.33724451
atomic energy EATOM = 39997.00513833
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6367.52658903 eV
energy without entropy = 6367.53221151 energy(sigma->0) = 6367.52846319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5224
total energy-change (2. order) :-0.5747899E+04 (-0.5534707E+04)
number of electron 787.0000000 magnetization
augmentation part 787.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21108746
Ewald energy TEWEN = 166552.38655934
-Hartree energ DENC = -201728.87689308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.35573041
PAW double counting = 32871.61114543 -31111.82331187
entropy T*S EENTRO = -0.00114193
eigenvalues EBANDS = -6952.24044913
atomic energy EATOM = 39997.00513833
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 619.62786496 eV
energy without entropy = 619.62900689 energy(sigma->0) = 619.62824561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.1463950E+04 (-0.1327781E+04)
number of electron 787.0000000 magnetization
augmentation part 787.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 229.21108746
Ewald energy TEWEN = 166552.38655934
-Hartree energ DENC = -201728.87689308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 762.35573041
PAW double counting = 32871.61114543 -31111.82331187
entropy T*S EENTRO = 0.01792187
eigenvalues EBANDS = -8416.20997695
atomic energy EATOM = 39997.00513833
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.32259905 eV
energy without entropy = -844.34052092 energy(sigma->0) = -844.32857301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------