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 2023.09.30 08:46:22
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
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 1.22 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
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 Ge_d 03Jul2007
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 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 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] = [ 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 = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.55 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 9 10.239 8.936 0.12E-03 0.40E-03 0.20E-06
2 9 10.239 8.183 0.16E-03 0.51E-03 0.28E-06
0 10 10.239 62.777 0.65E-04 0.49E-04 0.95E-07
0 10 10.239 50.556 0.62E-04 0.48E-04 0.93E-07
1 9 10.239 38.422 0.96E-04 0.27E-04 0.11E-06
1 9 10.239 22.623 0.91E-04 0.26E-04 0.10E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 176.870 0.49E-04 0.18E-03 0.39E-07
0 7 10.119 105.762 0.46E-04 0.18E-03 0.38E-07
1 7 10.119 55.370 0.30E-03 0.37E-03 0.12E-06
1 7 10.119 20.208 0.27E-03 0.35E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Ge_d 03Jul2007 :
energy of atom 2 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Al 04Jan2001 :
energy of atom 4 EATOM= -53.5387
kinetic energy error for atom= 0.0005 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.354 0.014 0.328- 99 1.74 80 1.77 4 2.38 40 2.38 119 2.64
2 0.041 0.952 0.328- 76 1.59 97 1.70 4 2.38 24 2.38
3 0.916 0.827 0.245- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.197 0.983 0.286- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.666 0.577 0.245- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.979 0.639 0.245- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.733 0.286- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.608 0.203- 5 2.38 6 2.38
9 0.729 0.389 0.245- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.483 0.286- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.291 0.202 0.328- 83 1.63 98 1.83 28 2.38 38 2.38
12 0.166 0.077 0.245- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.479 0.139 0.245- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.108 0.203- 12 2.38 13 2.38
15 0.854 0.014 0.245- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.385 0.921 0.203- 29 2.38 39 2.38
17 0.604 0.764 0.245- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.010 0.546 0.286- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.608 0.286- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.104 0.264 0.245- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.358 0.286- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.233 0.203- 20 2.38 57 2.38
23 0.010 0.046 0.203- 12 2.38 15 2.38
24 0.885 0.921 0.286- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.635 0.671 0.286- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.385 0.421 0.286- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.260 0.296 0.203- 20 2.38 35 2.38
28 0.135 0.171 0.286- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.229 0.889 0.245- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.104 0.764 0.328- 94 1.88 92 2.25 7 2.38 45 2.38
31 0.072 0.858 0.203- 3 2.38 29 2.38
32 0.791 0.702 0.328- 73 2.04 25 2.38 7 2.38
33 0.854 0.514 0.328- 71 1.87 73 2.13 10 2.38 18 2.38
34 0.541 0.452 0.328- 87 1.93 26 2.38 10 2.38 111 2.42
35 0.416 0.327 0.245- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.604 0.264 0.328- 85 1.88 84 1.96 38 2.38 58 2.38 110 2.79
37 0.572 0.358 0.203- 9 2.38 35 2.38
38 0.447 0.233 0.286- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.541 0.952 0.245- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.510 0.046 0.286- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.729 0.889 0.328- 82 1.95 78 2.34 24 2.38 46 2.38
42 0.697 0.983 0.203- 15 2.38 39 2.38
43 0.416 0.827 0.328- 96 2.08 77 2.20 45 2.38 46 2.38
44 0.291 0.702 0.245- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.260 0.796 0.286- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.572 0.858 0.286- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.479 0.639 0.328- 77 1.96 87 2.02 79 2.20 25 2.38 19 2.38 106 2.87
48 0.447 0.733 0.203- 17 2.38 44 2.38
49 0.166 0.577 0.328- 91 1.86 92 1.96 18 2.38 19 2.38
50 0.135 0.671 0.203- 6 2.38 44 2.38
51 0.041 0.452 0.245- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.354 0.514 0.245- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.229 0.389 0.328- 90 1.88 26 2.38 21 2.38
54 0.197 0.483 0.203- 51 2.38 52 2.38
55 0.916 0.327 0.328- 68 1.88 72 1.99 21 2.38 58 2.38
56 0.885 0.421 0.203- 9 2.38 51 2.38
57 0.791 0.202 0.245- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.760 0.296 0.286- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.979 0.139 0.328- 69 1.95 68 2.10 28 2.38 62 2.38 102 2.67
60 0.666 0.077 0.328- 81 1.98 67 2.15 82 2.15 62 2.38 40 2.38 108 2.83 109 2.84
61 0.635 0.171 0.203- 13 2.38 57 2.38
62 0.822 0.108 0.286- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.760 0.796 0.203- 3 2.38 17 2.38
64 0.510 0.546 0.203- 5 2.38 52 2.38
65 0.847 0.881 0.416- 105 1.74 107 1.75 125 2.05
66 0.892 0.020 0.436- 105 1.68 122 1.68
67 0.756 0.141 0.374- 102 1.75 109 1.79 60 2.15
68 0.932 0.236 0.343- 102 1.77 55 1.88 59 2.10
69 0.975 0.139 0.388- 102 1.80 122 1.82 59 1.95
70 0.744 0.392 0.374- 111 1.72 103 1.72
71 0.913 0.499 0.379- 103 1.81 124 1.85 33 1.87
72 0.946 0.361 0.385- 123 1.81 103 1.82 55 1.99
73 0.779 0.601 0.347- 113 1.81 32 2.04 33 2.13
74 0.882 0.758 0.403- 107 1.81 125 1.86 104 1.86
75 0.992 0.641 0.396- 124 1.71 104 1.76
76 0.006 0.888 0.358- 2 1.59 125 1.77
77 0.444 0.726 0.352- 106 1.87 47 1.96 117 1.99 43 2.20
78 0.673 0.802 0.376- 106 1.79 107 1.82 41 2.34
79 0.591 0.656 0.380- 113 1.77 106 1.77 47 2.20
80 0.415 0.962 0.363- 1 1.77 108 1.88 119 1.90
81 0.573 0.067 0.377- 108 1.78 109 1.79 60 1.98
82 0.672 0.972 0.347- 108 1.81 41 1.95 60 2.15
83 0.394 0.195 0.358- 11 1.63 110 1.82
84 0.541 0.326 0.366- 110 1.84 111 1.85 36 1.96
85 0.594 0.214 0.377- 109 1.79 36 1.88 110 1.99
86 0.403 0.473 0.414- 112 1.77 114 1.87 115 1.90
87 0.533 0.548 0.339- 113 1.82 34 1.93 47 2.02
88 0.639 0.506 0.404- 112 1.78 113 1.78 111 1.98
89 0.114 0.285 0.407- 123 1.68 121 1.71
90 0.235 0.425 0.382- 114 1.88 53 1.88 115 1.96
91 0.150 0.542 0.381- 49 1.86 124 1.88 115 1.91
92 0.192 0.675 0.344- 117 1.83 49 1.96 30 2.25
93 0.352 0.613 0.397- 116 1.88 115 1.88 117 1.97
94 0.101 0.791 0.383- 118 1.87 30 1.88 125 1.97
95 0.217 0.922 0.397- 119 1.70 118 1.73
96 0.322 0.797 0.379- 118 1.82 117 1.88 43 2.08
97 0.059 0.033 0.349- 2 1.70 120 1.77
98 0.201 0.174 0.371- 120 1.80 11 1.83 121 1.88
99 0.294 0.052 0.369- 1 1.74 120 1.84 119 1.89
100 0.338 0.300 0.400- 114 1.80 121 1.84 110 1.94
101 0.630 0.570 0.539- 153 0.96
102 0.875 0.196 0.388- 67 1.75 68 1.77 69 1.80 127 1.96 59 2.67
103 0.855 0.419 0.404- 70 1.72 71 1.81 72 1.82 128 1.98
104 0.917 0.682 0.432- 75 1.76 74 1.86 137 2.01 129 2.01
105 0.859 0.940 0.456- 66 1.68 65 1.74 130 1.96
106 0.558 0.739 0.390- 79 1.77 78 1.79 77 1.87 131 1.94 47 2.87
107 0.768 0.799 0.418- 65 1.75 74 1.81 78 1.82 132 1.97 125 2.72
108 0.559 0.974 0.382- 81 1.78 82 1.81 80 1.88 133 1.95 60 2.83
109 0.636 0.142 0.404- 81 1.79 67 1.79 85 1.79 134 1.97 60 2.84
110 0.465 0.254 0.395- 83 1.82 84 1.84 100 1.94 135 1.99 85 1.99 36 2.79
111 0.617 0.406 0.388- 70 1.72 84 1.85 88 1.98 136 2.14 34 2.42 112 2.67
112 0.530 0.489 0.439- 86 1.77 88 1.78 136 2.10 111 2.67
113 0.649 0.580 0.371- 79 1.77 88 1.78 73 1.81 87 1.82
114 0.320 0.385 0.419- 100 1.80 86 1.87 90 1.88 138 1.99 115 2.80
115 0.284 0.520 0.402- 93 1.88 86 1.90 91 1.91 90 1.96 139 2.10 116 2.66 114 2.80
116 0.323 0.628 0.453- 93 1.88 140 1.97 141 2.03 139 2.10 115 2.66 117 2.77
117 0.302 0.700 0.381- 92 1.83 96 1.88 93 1.97 77 1.99 141 2.14 116 2.77
118 0.225 0.837 0.409- 95 1.73 96 1.82 94 1.87 142 2.02
119 0.326 0.985 0.406- 95 1.70 99 1.89 80 1.90 143 1.96 1 2.64
120 0.163 0.081 0.378- 97 1.77 98 1.80 99 1.84 144 2.01
121 0.218 0.238 0.414- 89 1.71 100 1.84 98 1.88 145 1.97
122 0.984 0.093 0.436- 66 1.68 69 1.82 146 1.98 144 2.18
123 0.011 0.321 0.426- 89 1.68 72 1.81 147 1.98
124 0.020 0.560 0.405- 75 1.71 71 1.85 91 1.88 148 1.98
125 0.983 0.838 0.403- 76 1.77 74 1.86 94 1.97 149 2.01 65 2.05 107 2.72
126 0.658 0.518 0.665- 151 0.89 152 0.90 150 1.09
127 0.840 0.247 0.436- 154 1.10 156 1.10 155 1.10 102 1.96
128 0.820 0.418 0.463- 157 1.09 159 1.10 158 1.10 103 1.98
129 0.991 0.714 0.484- 160 1.10 161 1.10 162 1.10 104 2.01
130 0.812 0.933 0.513- 165 1.10 164 1.10 163 1.10 105 1.96
131 0.494 0.747 0.443- 168 1.09 167 1.10 166 1.10 106 1.94
132 0.721 0.775 0.475- 171 1.09 170 1.10 169 1.10 107 1.97
133 0.573 0.928 0.434- 173 1.10 174 1.10 172 1.10 108 1.95
134 0.651 0.120 0.462- 175 1.10 176 1.10 177 1.10 109 1.97
135 0.486 0.229 0.453- 178 1.10 179 1.10 180 1.10 110 1.99
136 0.562 0.388 0.450- 182 1.09 183 1.10 181 1.11 112 2.10 111 2.14
137 0.779 0.623 0.451- 186 1.10 184 1.10 185 1.10 104 2.01
138 0.310 0.375 0.480- 188 1.09 189 1.10 187 1.10 114 1.99
139 0.252 0.525 0.465- 192 1.10 190 1.10 191 1.11 116 2.10 115 2.10
140 0.362 0.652 0.510- 194 1.09 195 1.10 193 1.10 116 1.97
141 0.212 0.689 0.437- 198 1.09 196 1.11 197 1.11 116 2.03 117 2.14
142 0.275 0.841 0.468- 199 1.10 201 1.10 200 1.10 118 2.02
143 0.380 0.020 0.460- 204 1.09 202 1.10 203 1.10 119 1.96
144 0.138 0.054 0.437- 207 1.10 205 1.10 206 1.11 120 2.01 122 2.18
145 0.232 0.198 0.469- 209 1.09 210 1.10 208 1.10 121 1.97
146 0.969 0.145 0.487- 211 1.10 212 1.10 213 1.11 122 1.98
147 0.031 0.350 0.484- 214 1.10 215 1.10 216 1.10 123 1.98
148 0.011 0.539 0.465- 219 1.09 218 1.10 217 1.10 124 1.98
149 0.030 0.876 0.459- 222 1.09 221 1.10 220 1.11 125 2.01
150 0.741 0.514 0.673- 126 1.09
151 0.630 0.541 0.684- 126 0.89
152 0.613 0.477 0.662- 126 0.90
153 0.700 0.597 0.544- 101 0.96
154 0.878 0.281 0.461- 127 1.10
155 0.772 0.272 0.425- 127 1.10
156 0.807 0.201 0.455- 127 1.10
157 0.887 0.431 0.484- 128 1.09
158 0.767 0.457 0.467- 128 1.10
159 0.775 0.368 0.473- 128 1.10
160 0.067 0.751 0.484- 129 1.10
161 0.935 0.737 0.504- 129 1.10
162 0.008 0.668 0.501- 129 1.10
163 0.858 0.977 0.530- 130 1.10
164 0.726 0.937 0.516- 130 1.10
165 0.825 0.885 0.529- 130 1.10
166 0.406 0.748 0.442- 131 1.10
167 0.511 0.704 0.463- 131 1.10
168 0.526 0.795 0.460- 131 1.09
169 0.797 0.776 0.492- 132 1.10
170 0.677 0.813 0.489- 132 1.10
171 0.674 0.723 0.480- 132 1.09
172 0.610 0.968 0.456- 133 1.10
173 0.499 0.901 0.447- 133 1.10
174 0.630 0.891 0.430- 133 1.10
175 0.667 0.163 0.484- 134 1.10
176 0.578 0.086 0.474- 134 1.10
177 0.718 0.089 0.465- 134 1.10
178 0.436 0.252 0.476- 135 1.10
179 0.469 0.172 0.459- 135 1.10
180 0.571 0.244 0.463- 135 1.10
181 0.585 0.414 0.480- 136 1.11
182 0.489 0.351 0.456- 136 1.09
183 0.628 0.357 0.448- 136 1.10
184 0.775 0.630 0.484- 137 1.10
185 0.703 0.637 0.439- 137 1.10
186 0.779 0.568 0.445- 137 1.10
187 0.358 0.419 0.495- 138 1.10
188 0.229 0.368 0.493- 138 1.09
189 0.346 0.329 0.489- 138 1.10
190 0.194 0.547 0.484- 139 1.10
191 0.204 0.473 0.457- 139 1.11
192 0.317 0.512 0.485- 139 1.10
193 0.293 0.629 0.529- 140 1.10
194 0.433 0.630 0.520- 140 1.09
195 0.376 0.708 0.515- 140 1.10
196 0.147 0.698 0.415- 141 1.11
197 0.163 0.644 0.452- 141 1.11
198 0.221 0.731 0.459- 141 1.09
199 0.354 0.824 0.472- 142 1.10
200 0.285 0.896 0.478- 142 1.10
201 0.221 0.812 0.491- 142 1.10
202 0.404 0.077 0.459- 143 1.10
203 0.313 0.009 0.482- 143 1.10
204 0.448 0.997 0.472- 143 1.09
205 0.105 0.055 0.468- 144 1.10
206 0.136 0.998 0.430- 144 1.11
207 0.222 0.078 0.444- 144 1.10
208 0.253 0.241 0.490- 145 1.10
209 0.156 0.168 0.481- 145 1.09
210 0.295 0.165 0.473- 145 1.10
211 0.999 0.201 0.489- 146 1.10
212 0.882 0.136 0.496- 146 1.10
213 0.010 0.120 0.512- 146 1.11
214 0.080 0.401 0.489- 147 1.10
215 0.956 0.349 0.502- 147 1.10
216 0.076 0.311 0.497- 147 1.10
217 0.060 0.581 0.482- 148 1.10
218 0.927 0.541 0.474- 148 1.10
219 0.031 0.489 0.476- 148 1.09
220 0.028 0.933 0.459- 149 1.11
221 0.970 0.851 0.481- 149 1.10
222 0.109 0.873 0.473- 149 1.09
223 0.743 0.576 0.713-
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)
0.353511640 0.014380120 0.328137520
0.041011640 0.951880120 0.328137520
0.916011640 0.826880120 0.244590600
0.197261640 0.983130120 0.286364060
0.666011640 0.576880120 0.244590600
0.978511640 0.639380120 0.244590600
0.947261640 0.733130120 0.286364060
0.822261640 0.608130120 0.202817140
0.728511640 0.389380120 0.244590600
0.697261640 0.483130120 0.286364060
0.291011640 0.201880120 0.328137520
0.166011640 0.076880120 0.244590600
0.478511640 0.139380120 0.244590600
0.322261640 0.108130120 0.202817140
0.853511640 0.014380120 0.244590600
0.384761640 0.920630120 0.202817140
0.603511640 0.764380120 0.244590600
0.009761640 0.545630120 0.286364060
0.322261640 0.608130120 0.286364060
0.103511640 0.264380120 0.244590600
0.072261640 0.358130120 0.286364060
0.947261640 0.233130120 0.202817140
0.009761640 0.045630120 0.202817140
0.884761640 0.920630120 0.286364060
0.634761640 0.670630120 0.286364060
0.384761640 0.420630120 0.286364060
0.259761640 0.295630120 0.202817140
0.134761640 0.170630120 0.286364060
0.228511640 0.889380120 0.244590600
0.103511640 0.764380120 0.328137520
0.072261640 0.858130120 0.202817140
0.791011640 0.701880120 0.328137520
0.853511640 0.514380120 0.328137520
0.541011640 0.451880120 0.328137520
0.416011640 0.326880120 0.244590600
0.603511640 0.264380120 0.328137520
0.572261640 0.358130120 0.202817140
0.447261640 0.233130120 0.286364060
0.541011640 0.951880120 0.244590600
0.509761640 0.045630120 0.286364060
0.728511640 0.889380120 0.328137520
0.697261640 0.983130120 0.202817140
0.416011640 0.826880120 0.328137520
0.291011640 0.701880120 0.244590600
0.259761640 0.795630120 0.286364060
0.572261640 0.858130120 0.286364060
0.478511640 0.639380120 0.328137520
0.447261640 0.733130120 0.202817140
0.166011640 0.576880120 0.328137520
0.134761640 0.670630120 0.202817140
0.041011640 0.451880120 0.244590600
0.353511640 0.514380120 0.244590600
0.228511640 0.389380120 0.328137520
0.197261640 0.483130120 0.202817140
0.916011640 0.326880120 0.328137520
0.884761640 0.420630120 0.202817140
0.791011640 0.201880120 0.244590600
0.759761640 0.295630120 0.286364060
0.978511640 0.139380120 0.328137520
0.666011640 0.076880120 0.328137520
0.634761640 0.170630120 0.202817140
0.822261640 0.108130120 0.286364060
0.759761640 0.795630120 0.202817140
0.509761640 0.545630120 0.202817140
0.846500210 0.881187580 0.415697640
0.891976730 0.019919850 0.435681350
0.755606030 0.140990140 0.374002730
0.932421460 0.235734410 0.342549740
0.975292160 0.138552240 0.387757040
0.743818660 0.391657180 0.373839100
0.912720070 0.499001150 0.379294960
0.945850980 0.360843380 0.385016620
0.779419470 0.600674320 0.346616380
0.881699350 0.757573210 0.402705760
0.991714980 0.641168350 0.395892560
0.005544910 0.888097610 0.357954890
0.443985020 0.725789280 0.352086610
0.672914820 0.802440590 0.376399380
0.591084300 0.655563890 0.380219190
0.414803960 0.962365160 0.362585150
0.572944430 0.066535090 0.377443410
0.672094600 0.971697110 0.347064500
0.394226300 0.194936630 0.357620170
0.540871670 0.325691780 0.365668130
0.594109230 0.213568020 0.377335100
0.402702970 0.472942470 0.414278490
0.532673240 0.548492500 0.339184820
0.638928640 0.505533350 0.403852610
0.114498150 0.284604690 0.406773820
0.234672160 0.425126040 0.381755960
0.150108630 0.542171240 0.381239150
0.192042810 0.675462970 0.343689390
0.352330850 0.612594510 0.397205270
0.101320500 0.790784440 0.383306980
0.216581450 0.922459350 0.397054290
0.321989230 0.797313010 0.379417530
0.058534430 0.032600570 0.348967320
0.200563730 0.173961310 0.371003780
0.294255640 0.052250380 0.368567220
0.338499980 0.300455260 0.400103800
0.629783490 0.570410110 0.539314720
0.874872270 0.195666250 0.387746720
0.855372590 0.418551300 0.403941250
0.917035140 0.681920980 0.431831450
0.859032390 0.940116570 0.456049900
0.557956790 0.739188370 0.389689320
0.767707950 0.798613290 0.418230280
0.559099010 0.974375080 0.381603420
0.636381670 0.142165310 0.404082690
0.464508720 0.253811900 0.395462540
0.617017500 0.405936040 0.388456900
0.529974310 0.489270440 0.439388570
0.648948860 0.579679640 0.371443590
0.320257350 0.384592860 0.419063860
0.283826640 0.519712390 0.401840420
0.322990260 0.627664730 0.452540060
0.302157040 0.699666200 0.380604790
0.225152540 0.837016080 0.409453220
0.325615850 0.984581730 0.406336880
0.163345990 0.081427920 0.378018350
0.218256460 0.237743190 0.414463020
0.983864160 0.093111300 0.435908220
0.011254080 0.320848480 0.425965480
0.019857190 0.559565000 0.405430240
0.983278350 0.838389820 0.403228390
0.657646170 0.517807810 0.664690870
0.840322820 0.247110040 0.436393110
0.820143170 0.417931170 0.462849030
0.991293850 0.714350360 0.484496240
0.812311110 0.932816340 0.513184970
0.493624630 0.747297120 0.443111740
0.721184320 0.774602650 0.474805450
0.573256310 0.928434660 0.433670210
0.650678740 0.119973110 0.462440390
0.486382600 0.228694190 0.453420480
0.562342170 0.388352530 0.450030000
0.779375200 0.623226140 0.450986810
0.310122880 0.374521090 0.479607500
0.252355880 0.524518260 0.464834400
0.361956750 0.651741080 0.509695130
0.212467000 0.689185780 0.436676790
0.274818290 0.841017490 0.468264650
0.379727130 0.020325720 0.459588100
0.138468340 0.054011650 0.436728060
0.231672060 0.197532560 0.469156120
0.968733490 0.144929400 0.487118950
0.030705400 0.349824250 0.483715070
0.010820300 0.538624730 0.464602430
0.029788410 0.875705250 0.458835860
0.740794730 0.514492700 0.673414100
0.630465740 0.541499230 0.684219340
0.613121110 0.476625540 0.662227700
0.699780520 0.597378860 0.543983990
0.878296960 0.281241460 0.460868060
0.771593480 0.271544840 0.425427780
0.807174040 0.201156360 0.454613610
0.887113290 0.431139570 0.484224420
0.766821500 0.457392580 0.467330360
0.774607070 0.367746720 0.472792740
0.067203900 0.751270270 0.483924480
0.934759580 0.737470920 0.504228290
0.008056320 0.668267140 0.501483090
0.858350830 0.977025110 0.529921010
0.725798610 0.937390850 0.516402510
0.825032970 0.884809100 0.528759100
0.405646210 0.747611940 0.442419770
0.510544230 0.704326030 0.462571880
0.525524080 0.794846390 0.459749900
0.797479500 0.776400410 0.492028910
0.677125710 0.813336360 0.488674550
0.674084720 0.723229090 0.480431090
0.609660270 0.968145200 0.455695460
0.498660650 0.900727480 0.447411360
0.629577880 0.890854290 0.429949840
0.666618340 0.163458430 0.484057060
0.577744360 0.086361630 0.473718780
0.717952810 0.089392510 0.464659400
0.436204160 0.251705220 0.475509600
0.468934450 0.172334520 0.458828830
0.571364740 0.244493880 0.462780990
0.585227740 0.413822200 0.479772290
0.489154300 0.351188420 0.456136360
0.627929730 0.356588100 0.447779510
0.775114640 0.630267050 0.484359570
0.702656230 0.636709720 0.438930370
0.778970380 0.567617550 0.445432200
0.357571410 0.419431420 0.495106330
0.229197850 0.367738460 0.493304890
0.346126820 0.329009050 0.489014150
0.194244710 0.546714470 0.483980960
0.203895550 0.473480500 0.457203120
0.317389800 0.512381880 0.484793110
0.293341280 0.629492940 0.529239060
0.433078910 0.630406130 0.520417280
0.376418800 0.707999960 0.514926680
0.147282560 0.697626930 0.415027150
0.162780610 0.644154580 0.452087030
0.220983050 0.730727320 0.459280990
0.354265620 0.824183880 0.472337430
0.285031950 0.895594110 0.478378580
0.220609010 0.812084580 0.491074250
0.404178570 0.077046200 0.459350330
0.313371950 0.008720210 0.481933090
0.447895170 0.997431610 0.471761670
0.104534920 0.054904630 0.467808460
0.136089590 0.998043510 0.430328190
0.222357830 0.077823990 0.444105610
0.252541020 0.241335000 0.490377750
0.155795340 0.168485380 0.480801700
0.294998920 0.164828280 0.472890440
0.998807990 0.200786440 0.489366640
0.882261060 0.136048700 0.495687630
0.010167210 0.119875140 0.511539430
0.079750500 0.400901350 0.489124410
0.956062750 0.348551150 0.501642460
0.075734620 0.311128950 0.497392810
0.059835550 0.580610920 0.481955490
0.926910080 0.541376000 0.473778620
0.030908770 0.489486570 0.476061240
0.027998140 0.932709480 0.458508880
0.970206480 0.851029090 0.481387910
0.108897450 0.873132900 0.472642690
0.743481980 0.576044530 0.712637620
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
174 174
175 175
176 176
177 177
178 178
179 179
180 180
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.040091730 0.006356505 0.000000000 0.500000000 -0.000000000 0.000000000
0.000000000 0.052002881 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.030555810 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.030555810
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 2 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 -0.000000 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
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 652
number of dos NEDOS = 301 number of ions NIONS = 223
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 983040
max r-space proj IRMAX = 2018 max aug-charges IRDMAX= 5074
dimension x,y,z NGX = 64 NGY = 96 NGZ = 160
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 320
support grid NGXF= 128 NGYF= 192 NGZF= 320
ions per type = 28 36 37 24 24 74
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.13 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.26 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 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. 20.34 31.75 53.37*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.355E-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 72.61 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 4.00 14.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 1.22 0.73 1.18 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 1080.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.38E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 35.20 237.51
Fermi-wavevector in a.u.,A,eV,Ry = 0.845184 1.597167 9.719138 0.714336
Thomas-Fermi vector in A = 1.960332
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 112
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 : 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 0.500
0.04009173 0.00635651 0.00000000 0.500
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.500
0.50000000 -0.00000000 0.00000000 0.500
position of ions in fractional coordinates (direct lattice)
0.35351164 0.01438012 0.32813752
0.04101164 0.95188012 0.32813752
0.91601164 0.82688012 0.24459060
0.19726164 0.98313012 0.28636406
0.66601164 0.57688012 0.24459060
0.97851164 0.63938012 0.24459060
0.94726164 0.73313012 0.28636406
0.82226164 0.60813012 0.20281714
0.72851164 0.38938012 0.24459060
0.69726164 0.48313012 0.28636406
0.29101164 0.20188012 0.32813752
0.16601164 0.07688012 0.24459060
0.47851164 0.13938012 0.24459060
0.32226164 0.10813012 0.20281714
0.85351164 0.01438012 0.24459060
0.38476164 0.92063012 0.20281714
0.60351164 0.76438012 0.24459060
0.00976164 0.54563012 0.28636406
0.32226164 0.60813012 0.28636406
0.10351164 0.26438012 0.24459060
0.07226164 0.35813012 0.28636406
0.94726164 0.23313012 0.20281714
0.00976164 0.04563012 0.20281714
0.88476164 0.92063012 0.28636406
0.63476164 0.67063012 0.28636406
0.38476164 0.42063012 0.28636406
0.25976164 0.29563012 0.20281714
0.13476164 0.17063012 0.28636406
0.22851164 0.88938012 0.24459060
0.10351164 0.76438012 0.32813752
0.07226164 0.85813012 0.20281714
0.79101164 0.70188012 0.32813752
0.85351164 0.51438012 0.32813752
0.54101164 0.45188012 0.32813752
0.41601164 0.32688012 0.24459060
0.60351164 0.26438012 0.32813752
0.57226164 0.35813012 0.20281714
0.44726164 0.23313012 0.28636406
0.54101164 0.95188012 0.24459060
0.50976164 0.04563012 0.28636406
0.72851164 0.88938012 0.32813752
0.69726164 0.98313012 0.20281714
0.41601164 0.82688012 0.32813752
0.29101164 0.70188012 0.24459060
0.25976164 0.79563012 0.28636406
0.57226164 0.85813012 0.28636406
0.47851164 0.63938012 0.32813752
0.44726164 0.73313012 0.20281714
0.16601164 0.57688012 0.32813752
0.13476164 0.67063012 0.20281714
0.04101164 0.45188012 0.24459060
0.35351164 0.51438012 0.24459060
0.22851164 0.38938012 0.32813752
0.19726164 0.48313012 0.20281714
0.91601164 0.32688012 0.32813752
0.88476164 0.42063012 0.20281714
0.79101164 0.20188012 0.24459060
0.75976164 0.29563012 0.28636406
0.97851164 0.13938012 0.32813752
0.66601164 0.07688012 0.32813752
0.63476164 0.17063012 0.20281714
0.82226164 0.10813012 0.28636406
0.75976164 0.79563012 0.20281714
0.50976164 0.54563012 0.20281714
0.84650021 0.88118758 0.41569764
0.89197673 0.01991985 0.43568135
0.75560603 0.14099014 0.37400273
0.93242146 0.23573441 0.34254974
0.97529216 0.13855224 0.38775704
0.74381866 0.39165718 0.37383910
0.91272007 0.49900115 0.37929496
0.94585098 0.36084338 0.38501662
0.77941947 0.60067432 0.34661638
0.88169935 0.75757321 0.40270576
0.99171498 0.64116835 0.39589256
0.00554491 0.88809761 0.35795489
0.44398502 0.72578928 0.35208661
0.67291482 0.80244059 0.37639938
0.59108430 0.65556389 0.38021919
0.41480396 0.96236516 0.36258515
0.57294443 0.06653509 0.37744341
0.67209460 0.97169711 0.34706450
0.39422630 0.19493663 0.35762017
0.54087167 0.32569178 0.36566813
0.59410923 0.21356802 0.37733510
0.40270297 0.47294247 0.41427849
0.53267324 0.54849250 0.33918482
0.63892864 0.50553335 0.40385261
0.11449815 0.28460469 0.40677382
0.23467216 0.42512604 0.38175596
0.15010863 0.54217124 0.38123915
0.19204281 0.67546297 0.34368939
0.35233085 0.61259451 0.39720527
0.10132050 0.79078444 0.38330698
0.21658145 0.92245935 0.39705429
0.32198923 0.79731301 0.37941753
0.05853443 0.03260057 0.34896732
0.20056373 0.17396131 0.37100378
0.29425564 0.05225038 0.36856722
0.33849998 0.30045526 0.40010380
0.62978349 0.57041011 0.53931472
0.87487227 0.19566625 0.38774672
0.85537259 0.41855130 0.40394125
0.91703514 0.68192098 0.43183145
0.85903239 0.94011657 0.45604990
0.55795679 0.73918837 0.38968932
0.76770795 0.79861329 0.41823028
0.55909901 0.97437508 0.38160342
0.63638167 0.14216531 0.40408269
0.46450872 0.25381190 0.39546254
0.61701750 0.40593604 0.38845690
0.52997431 0.48927044 0.43938857
0.64894886 0.57967964 0.37144359
0.32025735 0.38459286 0.41906386
0.28382664 0.51971239 0.40184042
0.32299026 0.62766473 0.45254006
0.30215704 0.69966620 0.38060479
0.22515254 0.83701608 0.40945322
0.32561585 0.98458173 0.40633688
0.16334599 0.08142792 0.37801835
0.21825646 0.23774319 0.41446302
0.98386416 0.09311130 0.43590822
0.01125408 0.32084848 0.42596548
0.01985719 0.55956500 0.40543024
0.98327835 0.83838982 0.40322839
0.65764617 0.51780781 0.66469087
0.84032282 0.24711004 0.43639311
0.82014317 0.41793117 0.46284903
0.99129385 0.71435036 0.48449624
0.81231111 0.93281634 0.51318497
0.49362463 0.74729712 0.44311174
0.72118432 0.77460265 0.47480545
0.57325631 0.92843466 0.43367021
0.65067874 0.11997311 0.46244039
0.48638260 0.22869419 0.45342048
0.56234217 0.38835253 0.45003000
0.77937520 0.62322614 0.45098681
0.31012288 0.37452109 0.47960750
0.25235588 0.52451826 0.46483440
0.36195675 0.65174108 0.50969513
0.21246700 0.68918578 0.43667679
0.27481829 0.84101749 0.46826465
0.37972713 0.02032572 0.45958810
0.13846834 0.05401165 0.43672806
0.23167206 0.19753256 0.46915612
0.96873349 0.14492940 0.48711895
0.03070540 0.34982425 0.48371507
0.01082030 0.53862473 0.46460243
0.02978841 0.87570525 0.45883586
0.74079473 0.51449270 0.67341410
0.63046574 0.54149923 0.68421934
0.61312111 0.47662554 0.66222770
0.69978052 0.59737886 0.54398399
0.87829696 0.28124146 0.46086806
0.77159348 0.27154484 0.42542778
0.80717404 0.20115636 0.45461361
0.88711329 0.43113957 0.48422442
0.76682150 0.45739258 0.46733036
0.77460707 0.36774672 0.47279274
0.06720390 0.75127027 0.48392448
0.93475958 0.73747092 0.50422829
0.00805632 0.66826714 0.50148309
0.85835083 0.97702511 0.52992101
0.72579861 0.93739085 0.51640251
0.82503297 0.88480910 0.52875910
0.40564621 0.74761194 0.44241977
0.51054423 0.70432603 0.46257188
0.52552408 0.79484639 0.45974990
0.79747950 0.77640041 0.49202891
0.67712571 0.81333636 0.48867455
0.67408472 0.72322909 0.48043109
0.60966027 0.96814520 0.45569546
0.49866065 0.90072748 0.44741136
0.62957788 0.89085429 0.42994984
0.66661834 0.16345843 0.48405706
0.57774436 0.08636163 0.47371878
0.71795281 0.08939251 0.46465940
0.43620416 0.25170522 0.47550960
0.46893445 0.17233452 0.45882883
0.57136474 0.24449388 0.46278099
0.58522774 0.41382220 0.47977229
0.48915430 0.35118842 0.45613636
0.62792973 0.35658810 0.44777951
0.77511464 0.63026705 0.48435957
0.70265623 0.63670972 0.43893037
0.77897038 0.56761755 0.44543220
0.35757141 0.41943142 0.49510633
0.22919785 0.36773846 0.49330489
0.34612682 0.32900905 0.48901415
0.19424471 0.54671447 0.48398096
0.20389555 0.47348050 0.45720312
0.31738980 0.51238188 0.48479311
0.29334128 0.62949294 0.52923906
0.43307891 0.63040613 0.52041728
0.37641880 0.70799996 0.51492668
0.14728256 0.69762693 0.41502715
0.16278061 0.64415458 0.45208703
0.22098305 0.73072732 0.45928099
0.35426562 0.82418388 0.47233743
0.28503195 0.89559411 0.47837858
0.22060901 0.81208458 0.49107425
0.40417857 0.07704620 0.45935033
0.31337195 0.00872021 0.48193309
0.44789517 0.99743161 0.47176167
0.10453492 0.05490463 0.46780846
0.13608959 0.99804351 0.43032819
0.22235783 0.07782399 0.44410561
0.25254102 0.24133500 0.49037775
0.15579534 0.16848538 0.48080170
0.29499892 0.16482828 0.47289044
0.99880799 0.20078644 0.48936664
0.88226106 0.13604870 0.49568763
0.01016721 0.11987514 0.51153943
0.07975050 0.40090135 0.48912441
0.95606275 0.34855115 0.50164246
0.07573462 0.31112895 0.49739281
0.05983555 0.58061092 0.48195549
0.92691008 0.54137600 0.47377862
0.03090877 0.48948657 0.47606124
0.02799814 0.93270948 0.45850888
0.97020648 0.85102909 0.48138791
0.10889745 0.87313290 0.47264269
0.74348198 0.57604453 0.71263762
position of ions in cartesian coordinates (Angst):
4.36494222 0.27652545 10.73895662
-2.39066823 18.30437287 10.73895662
8.90291316 15.90065988 8.00471657
-0.53728858 18.90530112 9.37183659
6.54727595 11.09323390 8.00471657
10.25403525 12.29509040 8.00471657
9.57847421 14.09787514 9.37183659
8.40065560 11.69416215 6.63759654
7.89839804 7.48766442 8.00471657
7.22283700 9.29044916 9.37183659
3.01382013 3.88209493 10.73895662
1.83600152 1.47838194 8.00471657
5.54276083 2.68023844 8.00471657
3.68938118 2.07931019 6.63759654
10.60064222 0.27652545 8.00471657
1.99165212 17.70344463 6.63759654
5.19615386 14.69880339 8.00471657
-1.54180370 10.49230566 9.37183659
2.16495560 11.69416215 9.37183659
0.48487943 5.08395143 8.00471657
-0.19068161 6.88673617 9.37183659
11.10289978 4.48302318 6.63759654
-0.01737813 0.87745370 6.63759654
8.22735212 17.70344463 9.37183659
5.87171490 12.89601865 9.37183659
3.51607769 8.08859267 9.37183659
2.33825909 5.68487968 6.63759654
1.16044048 3.28116669 9.37183659
0.13827247 17.10251638 8.00471657
-1.03954614 14.69880339 10.73895662
-1.71510719 16.50158813 6.63759654
7.72509456 13.49694689 10.73895662
9.07621665 9.89137741 10.73895662
5.36945734 8.68952091 10.73895662
4.19163874 6.28580792 8.00471657
6.72057943 5.08395143 10.73895662
6.04501839 6.88673617 6.63759654
4.86719978 4.48302318 9.37183659
3.84503177 18.30437287 8.00471657
6.21832187 0.87745370 9.37183659
6.37397247 17.10251638 10.73895662
5.69841142 18.90530112 6.63759654
2.66721316 15.90065988 10.73895662
1.48939456 13.49694689 8.00471657
0.81383351 15.29973164 9.37183659
4.52059281 16.50158813 9.37183659
4.01833525 12.29509040 10.73895662
3.34277421 14.09787514 6.63759654
0.31157595 11.09323390 10.73895662
-0.36398510 12.89601865 6.63759654
-0.86624266 8.68952091 8.00471657
2.84051665 9.89137741 8.00471657
1.66269804 7.48766442 10.73895662
0.98713700 9.29044916 6.63759654
10.42733874 6.28580792 10.73895662
9.75177769 8.08859267 6.63759654
9.24952013 3.88209493 8.00471657
8.57395909 5.68487968 9.37183659
11.77846083 2.68023844 10.73895662
8.07170152 1.47838194 10.73895662
7.39614048 3.28116669 6.63759654
9.92508118 2.07931019 9.37183659
7.04953351 15.29973164 6.63759654
4.69389630 10.49230566 6.63759654
7.87043295 16.94497626 13.60453666
11.06346593 0.38305282 14.25854354
8.99360709 2.71119865 12.23998734
10.90988187 4.53310291 11.21062534
11.74083349 2.66431855 12.69012465
8.08235559 7.53145161 12.23463223
9.86151685 9.59564437 12.41318616
10.69592816 6.93891136 12.60043892
7.88908539 11.55078933 11.34371427
8.68629732 14.56790853 13.17935141
10.41324734 12.32947753 12.95637581
-2.63852463 17.07785409 11.71478969
3.32429130 13.95671296 11.52273849
5.94566797 15.43069496 12.31842251
5.37293202 12.60629951 12.44343343
2.23907798 18.50599709 11.86632420
6.94256358 1.27945008 12.35259048
5.41940074 18.68544773 11.35837989
4.32222111 3.74857368 11.70383530
5.75244119 6.26295650 11.96722089
6.75823675 4.10684979 12.34904582
3.58033863 9.09454367 13.55809214
4.97090906 10.54734838 11.10050160
6.42703871 9.72125664 13.21688437
0.56023489 5.47286392 13.31248681
1.63054436 8.17504788 12.49372730
0.21906536 10.42579242 12.47681366
0.33565665 12.98895292 11.24792267
2.52634949 11.78001105 12.99933687
-1.14737557 15.20655065 12.54448753
-0.11136735 17.73862018 12.99439575
1.58476780 15.33209311 12.41719750
0.63061200 0.62689931 11.42065348
1.97092836 3.34522448 12.14184071
3.51047616 1.00475934 12.06209941
3.30552529 5.77766569 13.09419706
6.11518630 10.96881753 17.65015284
10.31432476 3.76260405 12.68978691
9.39159311 8.04861757 13.21978529
9.35763648 13.11313854 14.13254786
7.84706106 18.07816329 14.92514508
4.70482700 14.21437350 12.75336238
7.13953988 15.35709711 13.68742237
4.00202281 18.73694430 12.48873513
7.50312949 2.73379682 13.22441420
5.01923935 4.88072769 12.94230255
6.45743349 7.80602986 12.71302897
5.11780887 9.40852570 14.37986973
6.32594388 11.14706785 12.15623437
2.82149113 7.39560683 13.71470295
1.95518984 9.99391538 13.15103143
2.11448439 12.06980692 14.81027854
1.63514321 13.45437387 12.45605296
0.25602995 16.09557139 13.40017553
1.05904237 18.93321515 13.29818707
1.78889157 1.56583479 12.37140654
1.99712002 4.57173115 13.56413126
11.98628099 1.79050273 14.26596832
-0.83786512 6.16982127 13.94057226
-1.45838343 10.76026927 13.26851546
9.70673185 16.12198801 13.19645552
6.62304951 9.95729087 21.75333810
9.72660029 4.75185290 14.28183731
8.95412360 8.03669266 15.14766020
10.18487420 13.73674592 15.85610845
7.28663861 17.93778203 16.79500451
3.87779253 14.37030236 14.50171791
6.63252995 14.89537962 15.53895796
4.31864966 17.85352362 14.19272496
7.74909468 2.30704738 15.13428664
5.36861741 4.39772156 14.83909205
5.82916508 7.46790417 14.72813181
7.81977614 11.98445415 14.75944533
2.72580743 7.20192967 15.69611465
1.54805302 10.08633084 15.21263541
2.52704587 12.53278800 16.68079252
0.54853609 13.25283850 14.29112131
0.86323168 16.17251732 15.32489720
4.67375883 0.39085758 15.04093975
1.56222057 1.03862804 14.29279922
2.28702756 3.79849264 15.35407234
11.63959468 2.78694945 15.94194188
-0.68362274 6.72701675 15.83054310
-1.50724234 10.35759408 15.20504373
-2.29839178 16.83955268 15.01632119
7.67013574 9.89354229 22.03882325
6.21183988 10.41286987 22.39244634
6.19331829 9.16536801 21.67272594
6.90592355 11.48741861 17.80296404
10.09612936 5.40819001 15.08282900
8.79495113 5.22172687 13.92297496
9.45329452 3.86817724 14.87813961
9.74906431 8.29068628 15.84721259
8.16881576 8.79552389 15.29432069
8.53922960 7.07166054 15.47308800
-1.45238451 14.44670486 15.83739646
9.40932156 14.18134744 16.50187925
-1.93697345 12.85057924 16.41203709
7.72603241 18.78790359 17.34272489
6.19375961 18.02574850 16.90030494
7.59166494 17.01461702 17.30469907
2.77961862 14.37635625 14.47907181
4.21981608 13.54398102 15.13858992
4.13065268 15.28466074 15.04623498
7.57855655 14.92995001 16.10263014
5.96496408 15.64021739 15.99285200
6.20176233 13.90748127 15.72306828
4.65158648 18.61714555 14.91354532
3.47281242 17.32072275 14.64243158
5.13563545 17.13086423 14.07096841
7.81530354 3.14325721 15.84173540
6.94197726 1.66070857 15.50339451
8.68133222 1.71899150 15.20690818
4.67266481 4.84021686 15.56200268
5.32284680 3.31394179 15.01609112
6.38029277 4.70154492 15.14543346
6.03692695 7.95767838 15.70150773
5.02971772 6.75324934 14.92797465
6.74397880 6.85708358 14.65448002
7.74517430 12.11984876 15.85163565
6.82187374 12.24373940 14.36487422
7.98426978 10.91511743 14.57765961
3.18063212 8.06554202 16.20334486
1.73723824 7.07150171 16.14438914
3.31358640 6.32674662 16.00396609
0.75565244 10.51315739 15.83924488
1.09929140 9.10488983 14.96288651
2.39611907 9.85295185 15.86582411
1.73914617 12.10496286 17.32040672
3.47908586 12.12252323 17.03169632
2.53588293 13.61462961 16.85200546
-0.29014095 13.41515931 13.58259354
0.06617067 12.38690185 14.79545223
0.52808918 14.05167001 15.03088896
1.90537428 15.84881199 15.45818707
0.82421433 17.22200957 15.65589579
0.27537820 15.61614603 16.07138698
4.80577022 1.48157561 15.03315825
3.88160031 0.16768706 15.77222424
2.54485931 19.18031454 15.43934417
1.13630076 1.05579978 15.30996747
-1.34565839 19.19208120 14.08335067
2.53583968 1.49653229 14.53424430
2.41374558 4.64080060 16.04859262
1.42929916 3.23992397 15.73519724
3.17651264 3.16959902 15.47628543
11.84436600 3.86106379 16.01550203
10.58823835 2.61617622 16.22236907
-0.23868212 2.30516345 16.74115093
-0.22768816 7.70921426 16.00757457
10.86076041 6.70253542 16.41725279
-0.00406912 5.98291759 16.27817449
-1.02396319 11.16497608 15.77295732
9.90929153 10.41050019 15.50535290
-1.10689606 9.41268181 15.58005620
-2.49451637 17.93572714 15.00562012
9.50517207 16.36503743 15.75438213
-1.30394859 16.79008715 15.46817732
7.51598714 11.07716576 23.32249139
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 142619
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 142622
maximum and minimum number of plane-waves per node : 142622 142619
maximum number of plane-waves: 142622
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 53
IXMIN= -20 IYMIN= -31 IZMIN= -53
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 84 to avoid them
WARNING: aliasing errors must be expected set NGY to 126 to avoid them
WARNING: aliasing errors must be expected set NGZ to 216 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 2095653. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 30516. kBytes
fftplans : 136567. kBytes
grid : 387219. kBytes
one-center: 3468. kBytes
wavefun : 1507883. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ =107
(NGX =128 NGY =192 NGZ =320)
gives a total of 276381 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1080.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1910
Maximum index for augmentation-charges 2390 (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) ---------------------------------------