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 2023.09.06 21:44:09
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 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 1.22 0.73 1.18 0.77 0.32
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 0.015 0.338- 99 1.74 80 1.77 4 2.38 40 2.38 119 2.64
2 0.041 0.953 0.338- 76 1.59 97 1.70 4 2.38 24 2.38
3 0.916 0.828 0.255- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.198 0.984 0.296- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.666 0.578 0.255- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.979 0.640 0.255- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.948 0.734 0.296- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.823 0.609 0.213- 5 2.38 6 2.38
9 0.729 0.390 0.255- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.698 0.484 0.296- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.291 0.203 0.338- 83 1.63 98 1.83 28 2.38 38 2.38
12 0.166 0.078 0.255- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.479 0.140 0.255- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.323 0.109 0.213- 12 2.38 13 2.38
15 0.854 0.015 0.255- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.385 0.921 0.213- 29 2.38 39 2.38
17 0.604 0.765 0.255- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.010 0.546 0.296- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.323 0.609 0.296- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.104 0.265 0.255- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.073 0.359 0.296- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.948 0.234 0.213- 20 2.38 57 2.38
23 0.010 0.046 0.213- 12 2.38 15 2.38
24 0.885 0.921 0.296- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.635 0.671 0.296- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.385 0.421 0.296- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.260 0.296 0.213- 20 2.38 35 2.38
28 0.135 0.171 0.296- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.229 0.890 0.255- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.104 0.765 0.338- 94 1.87 92 2.24 7 2.38 45 2.38
31 0.073 0.859 0.213- 3 2.38 29 2.38
32 0.791 0.703 0.338- 73 2.09 25 2.38 7 2.38
33 0.854 0.515 0.338- 71 1.87 73 2.14 10 2.38 18 2.38
34 0.541 0.453 0.338- 87 1.92 26 2.38 10 2.38 111 2.39
35 0.416 0.328 0.255- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.604 0.265 0.338- 85 1.89 84 1.91 38 2.38 58 2.38 110 2.78
37 0.573 0.359 0.213- 9 2.38 35 2.38
38 0.448 0.234 0.296- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.541 0.953 0.255- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.510 0.046 0.296- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.729 0.890 0.338- 82 1.96 46 2.38 24 2.38
42 0.698 0.984 0.213- 15 2.38 39 2.38
43 0.416 0.828 0.338- 96 2.08 77 2.19 45 2.38 46 2.38
44 0.291 0.703 0.255- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.260 0.796 0.296- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.573 0.859 0.296- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.479 0.640 0.338- 77 1.97 87 2.04 79 2.15 25 2.38 19 2.38 106 2.86
48 0.448 0.734 0.213- 17 2.38 44 2.38
49 0.166 0.578 0.338- 91 1.86 92 1.97 18 2.38 19 2.38
50 0.135 0.671 0.213- 6 2.38 44 2.38
51 0.041 0.453 0.255- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.354 0.515 0.255- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.229 0.390 0.338- 90 1.88 26 2.38 21 2.38
54 0.198 0.484 0.213- 51 2.38 52 2.38
55 0.916 0.328 0.338- 68 1.87 72 1.98 21 2.38 58 2.38
56 0.885 0.421 0.213- 9 2.38 51 2.38
57 0.791 0.203 0.255- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.760 0.296 0.296- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.979 0.140 0.338- 69 1.96 68 2.11 28 2.38 62 2.38 102 2.67
60 0.666 0.078 0.338- 81 1.99 82 2.13 67 2.14 62 2.38 40 2.38 108 2.82 109 2.84
61 0.635 0.171 0.213- 13 2.38 57 2.38
62 0.823 0.109 0.296- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.760 0.796 0.213- 3 2.38 17 2.38
64 0.510 0.546 0.213- 5 2.38 52 2.38
65 0.845 0.881 0.426- 105 1.74 107 1.75 125 2.05
66 0.891 0.020 0.444- 105 1.68 122 1.68
67 0.755 0.140 0.384- 102 1.75 109 1.79 60 2.14
68 0.931 0.237 0.353- 102 1.77 55 1.87 59 2.11
69 0.976 0.140 0.398- 102 1.80 122 1.82 59 1.96
70 0.744 0.393 0.383- 111 1.72 103 1.72
71 0.914 0.500 0.389- 103 1.80 124 1.85 33 1.87
72 0.946 0.362 0.395- 123 1.81 103 1.82 55 1.98
73 0.774 0.599 0.358- 113 1.83 32 2.09 33 2.14
74 0.882 0.758 0.413- 107 1.81 125 1.86 104 1.86
75 0.990 0.642 0.406- 124 1.71 104 1.77
76 0.004 0.890 0.368- 2 1.59 125 1.77
77 0.443 0.727 0.362- 106 1.87 47 1.97 117 1.98 43 2.19
78 0.671 0.800 0.388- 106 1.78 107 1.81
79 0.585 0.654 0.390- 106 1.76 113 1.77 47 2.15
80 0.414 0.963 0.373- 1 1.77 108 1.88 119 1.91
81 0.571 0.067 0.387- 108 1.78 109 1.78 60 1.99
82 0.672 0.973 0.357- 108 1.81 41 1.96 60 2.13
83 0.395 0.192 0.367- 11 1.63 110 1.82
84 0.538 0.325 0.373- 110 1.87 111 1.88 36 1.91
85 0.595 0.214 0.388- 109 1.79 36 1.89 110 1.98
86 0.401 0.469 0.427- 112 1.80 114 1.86 115 1.94
87 0.531 0.548 0.350- 113 1.83 34 1.92 47 2.04
88 0.629 0.504 0.418- 112 1.79 113 1.80 111 2.02
89 0.117 0.288 0.417- 123 1.69 121 1.72
90 0.235 0.428 0.391- 114 1.87 53 1.88 115 1.95
91 0.151 0.544 0.391- 49 1.86 124 1.88 115 1.94
92 0.192 0.677 0.353- 117 1.83 49 1.97 30 2.24
93 0.351 0.613 0.408- 116 1.87 115 1.88 117 1.99
94 0.101 0.792 0.393- 118 1.87 30 1.87 125 1.98
95 0.216 0.924 0.407- 119 1.70 118 1.73
96 0.322 0.798 0.390- 118 1.82 117 1.88 43 2.08
97 0.058 0.034 0.359- 2 1.70 120 1.77
98 0.201 0.175 0.381- 120 1.81 11 1.83 121 1.87
99 0.294 0.053 0.379- 1 1.74 120 1.84 119 1.89
100 0.338 0.299 0.409- 114 1.80 121 1.84 110 1.94
101 0.593 0.630 0.556- 160 0.97 128 1.43
102 0.874 0.196 0.398- 67 1.75 68 1.77 69 1.80 129 1.96 59 2.67
103 0.855 0.420 0.413- 70 1.72 71 1.80 72 1.82 130 1.97
104 0.914 0.682 0.442- 75 1.77 74 1.86 139 2.01 131 2.01
105 0.857 0.941 0.466- 66 1.68 65 1.74 132 1.96
106 0.556 0.738 0.400- 79 1.76 78 1.78 77 1.87 133 1.94 47 2.86
107 0.767 0.798 0.429- 65 1.75 78 1.81 74 1.81 134 1.98 125 2.73
108 0.559 0.975 0.391- 81 1.78 82 1.81 80 1.88 135 1.95 60 2.82
109 0.635 0.142 0.414- 81 1.78 67 1.79 85 1.79 136 1.97 60 2.84
110 0.463 0.252 0.404- 83 1.82 84 1.87 100 1.94 85 1.98 137 1.99 36 2.78
111 0.615 0.405 0.397- 70 1.72 84 1.88 88 2.02 138 2.06 34 2.39 112 2.66
112 0.527 0.475 0.455- 88 1.79 86 1.80 126 1.95 138 2.17 111 2.66
113 0.644 0.578 0.384- 79 1.77 88 1.80 87 1.83 73 1.83
114 0.312 0.382 0.429- 100 1.80 86 1.86 90 1.87 140 1.99 115 2.81
115 0.286 0.520 0.413- 93 1.88 86 1.94 91 1.94 90 1.95 141 2.09 116 2.67 114 2.81
116 0.317 0.630 0.462- 93 1.87 142 1.98 143 2.01 141 2.11 115 2.67 117 2.76
117 0.302 0.701 0.390- 92 1.83 96 1.88 77 1.98 93 1.99 143 2.14 116 2.76
118 0.225 0.838 0.419- 95 1.73 96 1.82 94 1.87 144 2.02
119 0.325 0.985 0.416- 95 1.70 99 1.89 80 1.91 145 1.96 1 2.64
120 0.163 0.082 0.388- 97 1.77 98 1.81 99 1.84 146 2.01
121 0.217 0.237 0.425- 89 1.72 100 1.84 98 1.87 147 1.97
122 0.983 0.094 0.446- 66 1.68 69 1.82 148 1.98 146 2.18
123 0.011 0.322 0.436- 89 1.69 72 1.81 149 1.98
124 0.020 0.561 0.415- 75 1.71 71 1.85 91 1.88 150 1.98
125 0.982 0.840 0.413- 76 1.77 74 1.86 94 1.98 151 2.01 65 2.05 107 2.73
126 0.523 0.484 0.514- 153 1.09 152 1.10 154 1.10 112 1.95
127 0.669 0.616 0.624- 155 1.10 156 1.10 157 1.10 128 1.52
128 0.572 0.631 0.599- 159 1.10 158 1.11 101 1.43 127 1.52
129 0.839 0.247 0.446- 161 1.10 163 1.10 162 1.10 102 1.96
130 0.822 0.421 0.472- 164 1.09 166 1.10 165 1.10 103 1.97
131 0.989 0.715 0.494- 167 1.10 169 1.10 168 1.10 104 2.01
132 0.811 0.936 0.523- 172 1.10 171 1.10 170 1.10 105 1.96
133 0.492 0.745 0.454- 175 1.10 173 1.10 174 1.10 106 1.94
134 0.721 0.774 0.485- 178 1.09 177 1.10 176 1.10 107 1.98
135 0.574 0.928 0.443- 180 1.10 181 1.10 179 1.10 108 1.95
136 0.650 0.119 0.473- 182 1.10 183 1.10 184 1.10 109 1.97
137 0.474 0.221 0.462- 185 1.10 187 1.10 186 1.10 110 1.99
138 0.573 0.372 0.456- 189 1.09 188 1.10 190 1.11 111 2.06 112 2.17
139 0.777 0.622 0.460- 193 1.10 191 1.10 192 1.11 104 2.01
140 0.292 0.367 0.488- 195 1.09 194 1.09 196 1.10 114 1.99
141 0.253 0.526 0.475- 199 1.10 197 1.10 198 1.11 115 2.09 116 2.11
142 0.346 0.655 0.520- 201 1.10 202 1.10 200 1.10 116 1.98
143 0.209 0.691 0.445- 205 1.09 203 1.11 204 1.11 116 2.01 117 2.14
144 0.275 0.843 0.478- 206 1.10 207 1.10 208 1.10 118 2.02
145 0.378 0.017 0.470- 211 1.10 209 1.10 210 1.10 119 1.96
146 0.138 0.055 0.447- 212 1.10 214 1.10 213 1.10 120 2.01 122 2.18
147 0.224 0.197 0.480- 216 1.09 217 1.09 215 1.10 121 1.97
148 0.963 0.143 0.498- 218 1.10 219 1.10 220 1.11 122 1.98
149 0.025 0.350 0.494- 222 1.10 221 1.10 223 1.10 123 1.98
150 0.012 0.541 0.475- 226 1.09 225 1.10 224 1.10 124 1.98
151 0.029 0.877 0.469- 229 1.09 228 1.10 227 1.11 125 2.01
152 0.605 0.495 0.527- 126 1.10
153 0.477 0.521 0.528- 126 1.09
154 0.486 0.431 0.525- 126 1.10
155 0.683 0.563 0.620- 127 1.10
156 0.656 0.626 0.656- 127 1.10
157 0.742 0.652 0.614- 127 1.10
158 0.548 0.681 0.608- 128 1.11
159 0.501 0.590 0.604- 128 1.10
160 0.667 0.652 0.551- 101 0.97
161 0.877 0.281 0.471- 129 1.10
162 0.770 0.272 0.435- 129 1.10
163 0.806 0.201 0.464- 129 1.10
164 0.890 0.435 0.493- 130 1.09
165 0.769 0.461 0.476- 130 1.10
166 0.777 0.371 0.482- 130 1.10
167 0.064 0.753 0.492- 131 1.10
168 0.934 0.738 0.515- 131 1.10
169 0.010 0.670 0.511- 131 1.10
170 0.862 0.978 0.540- 132 1.10
171 0.727 0.945 0.526- 132 1.10
172 0.818 0.886 0.538- 132 1.10
173 0.404 0.747 0.454- 133 1.10
174 0.508 0.702 0.473- 133 1.10
175 0.526 0.792 0.471- 133 1.10
176 0.797 0.775 0.503- 134 1.10
177 0.678 0.813 0.499- 134 1.10
178 0.673 0.723 0.491- 134 1.09
179 0.607 0.968 0.466- 135 1.10
180 0.500 0.898 0.456- 135 1.10
181 0.633 0.892 0.439- 135 1.10
182 0.668 0.162 0.494- 136 1.10
183 0.576 0.087 0.484- 136 1.10
184 0.716 0.087 0.474- 136 1.10
185 0.425 0.245 0.483- 137 1.10
186 0.448 0.164 0.465- 137 1.10
187 0.558 0.231 0.473- 137 1.10
188 0.620 0.390 0.483- 138 1.10
189 0.496 0.343 0.466- 138 1.09
190 0.618 0.332 0.444- 138 1.11
191 0.770 0.624 0.493- 139 1.10
192 0.699 0.636 0.449- 139 1.11
193 0.777 0.567 0.452- 139 1.10
194 0.303 0.415 0.506- 140 1.09
195 0.216 0.336 0.498- 140 1.09
196 0.356 0.338 0.499- 140 1.10
197 0.196 0.549 0.494- 141 1.10
198 0.204 0.475 0.468- 141 1.11
199 0.319 0.514 0.495- 141 1.10
200 0.265 0.650 0.535- 142 1.10
201 0.393 0.620 0.537- 142 1.10
202 0.386 0.708 0.525- 142 1.10
203 0.146 0.699 0.423- 143 1.11
204 0.158 0.647 0.461- 143 1.11
205 0.218 0.734 0.467- 143 1.09
206 0.355 0.827 0.482- 144 1.10
207 0.283 0.897 0.489- 144 1.10
208 0.222 0.813 0.501- 144 1.10
209 0.409 0.073 0.472- 145 1.10
210 0.309 0.007 0.492- 145 1.10
211 0.442 0.990 0.483- 145 1.10
212 0.106 0.059 0.478- 146 1.10
213 0.133 0.999 0.441- 146 1.10
214 0.223 0.078 0.453- 146 1.10
215 0.251 0.241 0.500- 147 1.10
216 0.145 0.173 0.491- 147 1.09
217 0.280 0.160 0.485- 147 1.09
218 0.989 0.199 0.501- 148 1.10
219 0.876 0.131 0.506- 148 1.10
220 0.005 0.118 0.522- 148 1.11
221 0.079 0.399 0.500- 149 1.10
222 0.949 0.352 0.511- 149 1.10
223 0.063 0.308 0.509- 149 1.10
224 0.061 0.583 0.492- 150 1.10
225 0.928 0.545 0.483- 150 1.10
226 0.032 0.492 0.486- 150 1.09
227 0.026 0.934 0.469- 151 1.11
228 0.970 0.852 0.492- 151 1.10
229 0.109 0.875 0.483- 151 1.09
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)
0.353813130 0.015169700 0.338155390
0.041313130 0.952669700 0.338155390
0.916313130 0.827669700 0.254608470
0.197563130 0.983919700 0.296381930
0.666313130 0.577669700 0.254608470
0.978813130 0.640169700 0.254608470
0.947563130 0.733919700 0.296381930
0.822563130 0.608919700 0.212835010
0.728813130 0.390169700 0.254608470
0.697563130 0.483919700 0.296381930
0.291313130 0.202669700 0.338155390
0.166313130 0.077669700 0.254608470
0.478813130 0.140169700 0.254608470
0.322563130 0.108919700 0.212835010
0.853813130 0.015169700 0.254608470
0.385063130 0.921419700 0.212835010
0.603813130 0.765169700 0.254608470
0.010063130 0.546419700 0.296381930
0.322563130 0.608919700 0.296381930
0.103813130 0.265169700 0.254608470
0.072563130 0.358919700 0.296381930
0.947563130 0.233919700 0.212835010
0.010063130 0.046419700 0.212835010
0.885063130 0.921419700 0.296381930
0.635063130 0.671419700 0.296381930
0.385063130 0.421419700 0.296381930
0.260063130 0.296419700 0.212835010
0.135063130 0.171419700 0.296381930
0.228813130 0.890169700 0.254608470
0.103813130 0.765169700 0.338155390
0.072563130 0.858919700 0.212835010
0.791313130 0.702669700 0.338155390
0.853813130 0.515169700 0.338155390
0.541313130 0.452669700 0.338155390
0.416313130 0.327669700 0.254608470
0.603813130 0.265169700 0.338155390
0.572563130 0.358919700 0.212835010
0.447563130 0.233919700 0.296381930
0.541313130 0.952669700 0.254608470
0.510063130 0.046419700 0.296381930
0.728813130 0.890169700 0.338155390
0.697563130 0.983919700 0.212835010
0.416313130 0.827669700 0.338155390
0.291313130 0.702669700 0.254608470
0.260063130 0.796419700 0.296381930
0.572563130 0.858919700 0.296381930
0.478813130 0.640169700 0.338155390
0.447563130 0.733919700 0.212835010
0.166313130 0.577669700 0.338155390
0.135063130 0.671419700 0.212835010
0.041313130 0.452669700 0.254608470
0.353813130 0.515169700 0.254608470
0.228813130 0.390169700 0.338155390
0.197563130 0.483919700 0.212835010
0.916313130 0.327669700 0.338155390
0.885063130 0.421419700 0.212835010
0.791313130 0.202669700 0.254608470
0.760063130 0.296419700 0.296381930
0.978813130 0.140169700 0.338155390
0.666313130 0.077669700 0.338155390
0.635063130 0.171419700 0.212835010
0.822563130 0.108919700 0.296381930
0.760063130 0.796419700 0.212835010
0.510063130 0.546419700 0.212835010
0.844511670 0.881139540 0.426080160
0.891163810 0.020197040 0.444061340
0.754798000 0.140373640 0.384322440
0.931423770 0.236555350 0.352699900
0.975765620 0.140212000 0.398004290
0.743741610 0.393363440 0.382963690
0.913981800 0.499661710 0.389058450
0.945788970 0.361694620 0.394814430
0.774061260 0.599179010 0.357848180
0.881555220 0.758471400 0.412941540
0.989702690 0.641966430 0.405692980
0.003977950 0.889774030 0.368395380
0.443298110 0.726935490 0.362050320
0.670866420 0.800417990 0.387586350
0.585163000 0.654454010 0.390172700
0.414345790 0.962691820 0.372531670
0.571454300 0.067048340 0.387348170
0.671881860 0.973226770 0.356551990
0.394842420 0.192373880 0.366622600
0.538006460 0.324903580 0.373400750
0.594761670 0.214399030 0.387585510
0.401156170 0.468502030 0.427241780
0.530751690 0.547982870 0.349608850
0.628710060 0.504051040 0.417533620
0.116773390 0.287734600 0.417067040
0.234569100 0.427577690 0.391210970
0.150816240 0.543768950 0.391361680
0.191850050 0.676603390 0.353348180
0.351488370 0.613359190 0.407950300
0.101047000 0.792305300 0.393057460
0.215546290 0.923579970 0.406714840
0.321923190 0.798474100 0.389568150
0.058332710 0.033957840 0.358623210
0.200693640 0.174778770 0.381067690
0.294288290 0.052817050 0.378656360
0.337548280 0.299392410 0.409377780
0.593090580 0.629656070 0.555665000
0.873528330 0.195979580 0.397659870
0.855154180 0.419513310 0.413337210
0.914446860 0.682181170 0.441797560
0.857252410 0.941399170 0.465600040
0.555548180 0.738463170 0.400432250
0.766621610 0.798263480 0.428748340
0.558795940 0.974901840 0.391231740
0.635025930 0.142103040 0.414305030
0.462837780 0.252380800 0.404385030
0.615416550 0.405161060 0.397385800
0.526851590 0.475078280 0.454996150
0.643730410 0.577911500 0.383982680
0.312123240 0.382151470 0.428654570
0.285744300 0.520066030 0.412685070
0.316995060 0.630314590 0.462345810
0.302019010 0.700991220 0.390128370
0.224737010 0.838381610 0.419329830
0.325285110 0.985078760 0.416338560
0.163356510 0.082074130 0.387910470
0.216906740 0.237422100 0.424577730
0.982579040 0.093546160 0.445806220
0.010755790 0.321882110 0.436016230
0.020290270 0.560808030 0.415179640
0.982167690 0.839509740 0.413440750
0.522661960 0.483629780 0.514465770
0.668551300 0.616490030 0.623741080
0.571918340 0.630827620 0.598642760
0.839019770 0.247373980 0.446226210
0.821896720 0.420907300 0.472066650
0.989375080 0.715171260 0.494389230
0.811419070 0.935676380 0.522873040
0.491804290 0.745451600 0.454073820
0.721087860 0.774126650 0.485456690
0.573678260 0.928107100 0.443008460
0.649685070 0.119229750 0.472616370
0.474302820 0.220649230 0.461829040
0.573289900 0.372439990 0.456001860
0.776737740 0.622211420 0.459628680
0.292325770 0.367090140 0.488458530
0.252995860 0.525937550 0.475139680
0.345880060 0.654625650 0.520422100
0.209003130 0.691430320 0.445248070
0.274538580 0.842667540 0.478192120
0.378193950 0.017428320 0.470411110
0.137709620 0.054900740 0.446647210
0.224035810 0.196877680 0.479554520
0.962660450 0.142549230 0.497757290
0.024796710 0.349703200 0.494150290
0.012238430 0.541378190 0.474567420
0.029152980 0.877132140 0.469061020
0.605206860 0.494740700 0.527223890
0.476728360 0.521404230 0.527981560
0.485974650 0.431468690 0.525099000
0.683250630 0.562734530 0.619615910
0.656475250 0.625813280 0.656466020
0.742055880 0.651853020 0.614088980
0.548155430 0.681291090 0.607568780
0.500763240 0.590351920 0.603983680
0.667330120 0.652287880 0.550947440
0.876632170 0.281453700 0.470750710
0.769998360 0.271562110 0.435280060
0.806165780 0.201101040 0.464257730
0.889591620 0.434999280 0.492972730
0.768507880 0.460543060 0.475860630
0.776859070 0.370770430 0.482200430
0.063705480 0.753424320 0.492239810
0.934019740 0.737995320 0.514849900
0.010477960 0.670356760 0.511486800
0.862251150 0.977677580 0.539818570
0.726831520 0.944645680 0.526303860
0.818276220 0.886336370 0.538112910
0.404228260 0.747487630 0.453907890
0.507742280 0.701638320 0.473153290
0.526030090 0.792208510 0.471104140
0.797487580 0.775203720 0.502521170
0.678024140 0.813366760 0.499379800
0.672516960 0.723082140 0.490787080
0.606801460 0.967589910 0.465697760
0.499715470 0.898195730 0.455975010
0.632679430 0.892262380 0.439111290
0.668249140 0.162392830 0.494365820
0.575995180 0.086730310 0.484169410
0.715501350 0.087414240 0.474489320
0.424688370 0.245162720 0.483452860
0.447955870 0.164427910 0.465299000
0.557903260 0.230910190 0.473407050
0.620349410 0.389752670 0.483479970
0.496076770 0.342506440 0.465845860
0.618351090 0.331760890 0.444451680
0.770355090 0.623766130 0.493253420
0.698606660 0.635618580 0.448824850
0.777472070 0.567441830 0.451836480
0.303180310 0.415014500 0.506419440
0.215667500 0.336465320 0.498081150
0.356074060 0.337656060 0.498632050
0.196199530 0.549290310 0.494314560
0.203507170 0.474953680 0.468198360
0.318833890 0.513856630 0.494735020
0.265045420 0.649880030 0.534918100
0.392774160 0.620398330 0.536959480
0.386151850 0.708298500 0.525119330
0.145739930 0.699399590 0.422731790
0.157542470 0.647312320 0.460897700
0.217781570 0.733919470 0.467278420
0.355115150 0.827294990 0.482068760
0.282693180 0.896941070 0.488633220
0.221683110 0.812654600 0.500999380
0.408627950 0.073393810 0.471744010
0.309364040 0.007386580 0.491796620
0.441683680 0.990400710 0.482838760
0.106219500 0.058687090 0.477940820
0.133454940 0.998600750 0.441188830
0.222519030 0.077941600 0.453233730
0.250952070 0.240707670 0.500103110
0.144550100 0.173213880 0.491146170
0.280427540 0.159891100 0.484557750
0.988538290 0.198754490 0.500898240
0.875901170 0.130873980 0.505756570
0.005195820 0.117980000 0.522070460
0.078803350 0.398707300 0.500431580
0.948710510 0.351778170 0.510578750
0.062511630 0.308456650 0.508883660
0.060949900 0.583376350 0.492025030
0.928069090 0.544659370 0.483234690
0.031515030 0.492295910 0.486474300
0.026329900 0.934022550 0.468818400
0.970457540 0.852249680 0.491849290
0.108847820 0.875332790 0.482624670
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
224 224
225 225
226 226
227 227
228 228
229 229
----------------------------------------------------------------------------------------
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= 661
number of dos NEDOS = 301 number of ions NIONS = 229
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 26 78
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 = 180; 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 = 1092.0000 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. = 34.27 231.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.848303 1.603060 9.790999 0.719618
Thomas-Fermi vector in A = 1.963945
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 115
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)
0.35381313 0.01516970 0.33815539
0.04131313 0.95266970 0.33815539
0.91631313 0.82766970 0.25460847
0.19756313 0.98391970 0.29638193
0.66631313 0.57766970 0.25460847
0.97881313 0.64016970 0.25460847
0.94756313 0.73391970 0.29638193
0.82256313 0.60891970 0.21283501
0.72881313 0.39016970 0.25460847
0.69756313 0.48391970 0.29638193
0.29131313 0.20266970 0.33815539
0.16631313 0.07766970 0.25460847
0.47881313 0.14016970 0.25460847
0.32256313 0.10891970 0.21283501
0.85381313 0.01516970 0.25460847
0.38506313 0.92141970 0.21283501
0.60381313 0.76516970 0.25460847
0.01006313 0.54641970 0.29638193
0.32256313 0.60891970 0.29638193
0.10381313 0.26516970 0.25460847
0.07256313 0.35891970 0.29638193
0.94756313 0.23391970 0.21283501
0.01006313 0.04641970 0.21283501
0.88506313 0.92141970 0.29638193
0.63506313 0.67141970 0.29638193
0.38506313 0.42141970 0.29638193
0.26006313 0.29641970 0.21283501
0.13506313 0.17141970 0.29638193
0.22881313 0.89016970 0.25460847
0.10381313 0.76516970 0.33815539
0.07256313 0.85891970 0.21283501
0.79131313 0.70266970 0.33815539
0.85381313 0.51516970 0.33815539
0.54131313 0.45266970 0.33815539
0.41631313 0.32766970 0.25460847
0.60381313 0.26516970 0.33815539
0.57256313 0.35891970 0.21283501
0.44756313 0.23391970 0.29638193
0.54131313 0.95266970 0.25460847
0.51006313 0.04641970 0.29638193
0.72881313 0.89016970 0.33815539
0.69756313 0.98391970 0.21283501
0.41631313 0.82766970 0.33815539
0.29131313 0.70266970 0.25460847
0.26006313 0.79641970 0.29638193
0.57256313 0.85891970 0.29638193
0.47881313 0.64016970 0.33815539
0.44756313 0.73391970 0.21283501
0.16631313 0.57766970 0.33815539
0.13506313 0.67141970 0.21283501
0.04131313 0.45266970 0.25460847
0.35381313 0.51516970 0.25460847
0.22881313 0.39016970 0.33815539
0.19756313 0.48391970 0.21283501
0.91631313 0.32766970 0.33815539
0.88506313 0.42141970 0.21283501
0.79131313 0.20266970 0.25460847
0.76006313 0.29641970 0.29638193
0.97881313 0.14016970 0.33815539
0.66631313 0.07766970 0.33815539
0.63506313 0.17141970 0.21283501
0.82256313 0.10891970 0.29638193
0.76006313 0.79641970 0.21283501
0.51006313 0.54641970 0.21283501
0.84451167 0.88113954 0.42608016
0.89116381 0.02019704 0.44406134
0.75479800 0.14037364 0.38432244
0.93142377 0.23655535 0.35269990
0.97576562 0.14021200 0.39800429
0.74374161 0.39336344 0.38296369
0.91398180 0.49966171 0.38905845
0.94578897 0.36169462 0.39481443
0.77406126 0.59917901 0.35784818
0.88155522 0.75847140 0.41294154
0.98970269 0.64196643 0.40569298
0.00397795 0.88977403 0.36839538
0.44329811 0.72693549 0.36205032
0.67086642 0.80041799 0.38758635
0.58516300 0.65445401 0.39017270
0.41434579 0.96269182 0.37253167
0.57145430 0.06704834 0.38734817
0.67188186 0.97322677 0.35655199
0.39484242 0.19237388 0.36662260
0.53800646 0.32490358 0.37340075
0.59476167 0.21439903 0.38758551
0.40115617 0.46850203 0.42724178
0.53075169 0.54798287 0.34960885
0.62871006 0.50405104 0.41753362
0.11677339 0.28773460 0.41706704
0.23456910 0.42757769 0.39121097
0.15081624 0.54376895 0.39136168
0.19185005 0.67660339 0.35334818
0.35148837 0.61335919 0.40795030
0.10104700 0.79230530 0.39305746
0.21554629 0.92357997 0.40671484
0.32192319 0.79847410 0.38956815
0.05833271 0.03395784 0.35862321
0.20069364 0.17477877 0.38106769
0.29428829 0.05281705 0.37865636
0.33754828 0.29939241 0.40937778
0.59309058 0.62965607 0.55566500
0.87352833 0.19597958 0.39765987
0.85515418 0.41951331 0.41333721
0.91444686 0.68218117 0.44179756
0.85725241 0.94139917 0.46560004
0.55554818 0.73846317 0.40043225
0.76662161 0.79826348 0.42874834
0.55879594 0.97490184 0.39123174
0.63502593 0.14210304 0.41430503
0.46283778 0.25238080 0.40438503
0.61541655 0.40516106 0.39738580
0.52685159 0.47507828 0.45499615
0.64373041 0.57791150 0.38398268
0.31212324 0.38215147 0.42865457
0.28574430 0.52006603 0.41268507
0.31699506 0.63031459 0.46234581
0.30201901 0.70099122 0.39012837
0.22473701 0.83838161 0.41932983
0.32528511 0.98507876 0.41633856
0.16335651 0.08207413 0.38791047
0.21690674 0.23742210 0.42457773
0.98257904 0.09354616 0.44580622
0.01075579 0.32188211 0.43601623
0.02029027 0.56080803 0.41517964
0.98216769 0.83950974 0.41344075
0.52266196 0.48362978 0.51446577
0.66855130 0.61649003 0.62374108
0.57191834 0.63082762 0.59864276
0.83901977 0.24737398 0.44622621
0.82189672 0.42090730 0.47206665
0.98937508 0.71517126 0.49438923
0.81141907 0.93567638 0.52287304
0.49180429 0.74545160 0.45407382
0.72108786 0.77412665 0.48545669
0.57367826 0.92810710 0.44300846
0.64968507 0.11922975 0.47261637
0.47430282 0.22064923 0.46182904
0.57328990 0.37243999 0.45600186
0.77673774 0.62221142 0.45962868
0.29232577 0.36709014 0.48845853
0.25299586 0.52593755 0.47513968
0.34588006 0.65462565 0.52042210
0.20900313 0.69143032 0.44524807
0.27453858 0.84266754 0.47819212
0.37819395 0.01742832 0.47041111
0.13770962 0.05490074 0.44664721
0.22403581 0.19687768 0.47955452
0.96266045 0.14254923 0.49775729
0.02479671 0.34970320 0.49415029
0.01223843 0.54137819 0.47456742
0.02915298 0.87713214 0.46906102
0.60520686 0.49474070 0.52722389
0.47672836 0.52140423 0.52798156
0.48597465 0.43146869 0.52509900
0.68325063 0.56273453 0.61961591
0.65647525 0.62581328 0.65646602
0.74205588 0.65185302 0.61408898
0.54815543 0.68129109 0.60756878
0.50076324 0.59035192 0.60398368
0.66733012 0.65228788 0.55094744
0.87663217 0.28145370 0.47075071
0.76999836 0.27156211 0.43528006
0.80616578 0.20110104 0.46425773
0.88959162 0.43499928 0.49297273
0.76850788 0.46054306 0.47586063
0.77685907 0.37077043 0.48220043
0.06370548 0.75342432 0.49223981
0.93401974 0.73799532 0.51484990
0.01047796 0.67035676 0.51148680
0.86225115 0.97767758 0.53981857
0.72683152 0.94464568 0.52630386
0.81827622 0.88633637 0.53811291
0.40422826 0.74748763 0.45390789
0.50774228 0.70163832 0.47315329
0.52603009 0.79220851 0.47110414
0.79748758 0.77520372 0.50252117
0.67802414 0.81336676 0.49937980
0.67251696 0.72308214 0.49078708
0.60680146 0.96758991 0.46569776
0.49971547 0.89819573 0.45597501
0.63267943 0.89226238 0.43911129
0.66824914 0.16239283 0.49436582
0.57599518 0.08673031 0.48416941
0.71550135 0.08741424 0.47448932
0.42468837 0.24516272 0.48345286
0.44795587 0.16442791 0.46529900
0.55790326 0.23091019 0.47340705
0.62034941 0.38975267 0.48347997
0.49607677 0.34250644 0.46584586
0.61835109 0.33176089 0.44445168
0.77035509 0.62376613 0.49325342
0.69860666 0.63561858 0.44882485
0.77747207 0.56744183 0.45183648
0.30318031 0.41501450 0.50641944
0.21566750 0.33646532 0.49808115
0.35607406 0.33765606 0.49863205
0.19619953 0.54929031 0.49431456
0.20350717 0.47495368 0.46819836
0.31883389 0.51385663 0.49473502
0.26504542 0.64988003 0.53491810
0.39277416 0.62039833 0.53695948
0.38615185 0.70829850 0.52511933
0.14573993 0.69939959 0.42273179
0.15754247 0.64731232 0.46089770
0.21778157 0.73391947 0.46727842
0.35511515 0.82729499 0.48206876
0.28269318 0.89694107 0.48863322
0.22168311 0.81265460 0.50099938
0.40862795 0.07339381 0.47174401
0.30936404 0.00738658 0.49179662
0.44168368 0.99040071 0.48283876
0.10621950 0.05868709 0.47794082
0.13345494 0.99860075 0.44118883
0.22251903 0.07794160 0.45323373
0.25095207 0.24070767 0.50010311
0.14455010 0.17321388 0.49114617
0.28042754 0.15989110 0.48455775
0.98853829 0.19875449 0.50089824
0.87590117 0.13087398 0.50575657
0.00519582 0.11798000 0.52207046
0.07880335 0.39870730 0.50043158
0.94871051 0.35177817 0.51057875
0.06251163 0.30845665 0.50888366
0.06094990 0.58337635 0.49202503
0.92806909 0.54465937 0.48323469
0.03151503 0.49229591 0.48647430
0.02632990 0.93402255 0.46881840
0.97045754 0.85224968 0.49184929
0.10884782 0.87533279 0.48262467
position of ions in cartesian coordinates (Angst):
4.36629491 0.29170884 11.06681145
-2.38931554 18.31955626 11.06681145
8.90426585 15.91584327 8.33257140
-0.53593589 18.92048451 9.69969142
6.54862864 11.10841729 8.33257140
10.25538794 12.31027379 8.33257140
9.57982690 14.11305853 9.69969142
8.40200829 11.70934554 6.96545137
7.89975073 7.50284781 8.33257140
7.22418969 9.30563255 9.69969142
3.01517282 3.89727832 11.06681145
1.83735422 1.49356533 8.33257140
5.54411352 2.69542183 8.33257140
3.69073387 2.09449358 6.96545137
10.60199491 0.29170884 8.33257140
1.99300481 17.71862802 6.96545137
5.19750655 14.71398678 8.33257140
-1.54045101 10.50748905 9.69969142
2.16630829 11.70934554 9.69969142
0.48623212 5.09913482 8.33257140
-0.18932892 6.90191956 9.69969142
11.10425247 4.49820657 6.96545137
-0.01602544 0.89263709 6.96545137
8.22870481 17.71862802 9.69969142
5.87306760 12.91120204 9.69969142
3.51743038 8.10377606 9.69969142
2.33961178 5.70006307 6.96545137
1.16179317 3.29635008 9.69969142
0.13962516 17.11769977 8.33257140
-1.03819345 14.71398678 11.06681145
-1.71375450 16.51677152 6.96545137
7.72644725 13.51213028 11.06681145
9.07756934 9.90656080 11.06681145
5.37081003 8.70470430 11.06681145
4.19299143 6.30099131 8.33257140
6.72193212 5.09913482 11.06681145
6.04637108 6.90191956 6.96545137
4.86855247 4.49820657 9.69969142
3.84638446 18.31955626 8.33257140
6.21967456 0.89263709 9.69969142
6.37532516 17.11769977 11.06681145
5.69976411 18.92048451 6.96545137
2.66856585 15.91584327 11.06681145
1.49074725 13.51213028 8.33257140
0.81518620 15.31491503 9.69969142
4.52194550 16.51677152 9.69969142
4.01968794 12.31027379 11.06681145
3.34412690 14.11305853 6.96545137
0.31292864 11.10841729 11.06681145
-0.36263240 12.91120204 6.96545137
-0.86488997 8.70470430 8.33257140
2.84186934 9.90656080 8.33257140
1.66405073 7.50284781 11.06681145
0.98848969 9.30563255 6.96545137
10.42869143 6.30099131 11.06681145
9.75313038 8.10377606 6.96545137
9.25087282 3.89727832 8.33257140
8.57531178 5.70006307 9.69969142
11.77981352 2.69542183 11.06681145
8.07305422 1.49356533 11.06681145
7.39749317 3.29635008 6.96545137
9.92643387 2.09449358 9.69969142
7.05088620 15.31491503 6.96545137
4.69524899 10.50748905 6.96545137
7.84577954 16.94405247 13.94432540
11.05248257 0.38838310 14.53279547
8.98540944 2.69934354 12.57772049
10.89493635 4.54888934 11.54280963
11.74167784 2.69623525 13.02548640
8.07619254 7.56426248 12.53325268
9.87523844 9.60834674 12.73271589
10.69255950 6.95528045 12.92109185
7.82681998 11.52203496 11.71129739
8.68176137 14.58518045 13.51433778
10.38571804 12.34482438 13.27711416
-2.66317797 17.11009115 12.05647560
3.31222994 13.97875424 11.84882082
5.92628816 15.39180096 12.68453848
5.30246898 12.58495684 12.76918195
2.23236802 18.51227866 12.19184396
6.92241475 1.28931973 12.67674356
5.41208387 18.71486263 11.66887698
4.33771843 3.69929275 11.99845783
5.71911111 6.24779965 12.22028635
6.76383996 4.12282987 12.68451099
3.57458611 9.00915532 13.98234173
4.94849842 10.53754834 11.44164883
6.30411805 9.69275226 13.66462278
0.57906769 5.53305117 13.64935302
1.62178434 8.22219238 12.80316142
0.22301907 10.45651591 12.80809370
0.32977569 13.01088286 11.56402589
2.51351119 11.79471562 13.35098947
-1.15542337 15.23579633 12.86359149
-0.12769385 17.76016937 13.31055657
1.58040419 15.35442053 12.74939685
0.62395816 0.65299921 11.73666179
1.97005621 3.36094400 12.47120229
3.50915566 1.01565623 12.39228669
3.29689673 5.75722740 13.39770661
5.47694223 12.10809980 18.18524845
10.29660865 3.76862930 13.01421457
9.38593620 8.06711674 13.52728687
9.32456373 13.11814192 14.45870875
7.82095176 18.10282731 15.23769251
4.67699929 14.20042811 13.10494625
7.12705822 15.35037037 14.03164692
3.99663709 18.74707373 12.80384115
7.48641137 2.73259939 13.55896072
5.00276360 4.85320806 13.23430888
6.43983020 7.79112722 13.00524508
5.12213396 9.13561466 14.89065900
6.26625329 11.11306704 12.56660117
2.72749083 7.34865962 14.02857811
1.97802755 10.00071578 13.50594429
2.03163683 12.12076294 15.13119132
1.62938199 13.47985361 12.76773116
0.24668441 16.12183013 13.72340735
1.05340221 18.94277289 13.62551205
1.78705257 1.57826122 12.69514595
1.98126607 4.56555669 13.89515537
11.96892792 1.79886496 14.58990016
-0.84723088 6.18969767 14.26950316
-1.45677213 10.78417237 13.58758408
9.68946589 16.14352374 13.53067543
5.04381116 9.30005748 16.83692125
6.45818435 11.85492075 20.41317433
5.20932287 12.13062836 19.59178161
9.70954472 4.75692839 14.60364517
8.96691905 8.09392276 15.44932525
10.15844165 13.75253158 16.17987633
7.26679378 17.99277975 17.11206598
3.86071705 14.33481355 14.86047391
6.63277821 14.88622628 15.88754109
4.32491065 17.84722474 14.49833787
7.73896862 2.29275279 15.46731594
5.24249353 4.24301936 15.11427899
6.01421357 7.16191074 14.92357287
7.78997705 11.96494138 15.04226781
2.52650841 7.05903470 15.98578231
1.55170726 10.11362337 15.54989631
2.31775241 12.58825743 17.03185407
0.49849351 13.29600033 14.57163359
0.85471255 16.20424730 15.64979351
4.66347167 0.33514143 15.39514440
1.55004757 1.05572498 14.61742324
2.19378946 3.78589949 15.69438078
11.57111215 2.74117949 16.29010283
-0.75694331 6.72468900 16.17205654
-1.49795116 10.41054230 15.53116795
-2.31066686 16.86699135 15.35096000
6.03938608 9.51371718 17.25445625
4.35578618 10.02644897 17.27925251
4.74530044 8.29701516 17.18491497
6.80539809 10.82121840 20.27816989
6.27915389 12.03420408 21.48416344
7.26707287 12.53494057 20.09729005
4.75911051 13.10102594 19.88390346
4.44532354 11.35229263 19.76657390
6.33381221 12.54330280 18.03085687
10.07472001 5.41227132 15.40625849
8.77500510 5.22205897 14.24541052
9.44088877 3.86711346 15.19376273
9.76820487 8.36490736 16.13351853
8.18024194 8.85610669 15.57349084
8.55809635 7.12980559 15.78097347
-1.50258208 14.48812660 16.10953226
9.39849591 14.19143150 16.84949268
-1.91314315 12.89076202 16.73942850
7.77268558 18.80045039 17.66664234
6.18452255 18.16525674 17.22434643
7.50274239 17.04398597 17.61082121
2.76231380 14.37396581 14.85504352
4.19306627 13.49229715 15.48488772
4.14500584 15.23393509 15.41782519
7.58230585 14.90693801 16.44601033
5.97607608 15.64080197 16.34320271
6.18265820 13.90465546 16.06198877
4.61762612 18.60646749 15.24089059
3.49368643 17.27203795 14.92269415
5.17002306 17.15794139 14.37079519
7.83889076 3.12276604 16.17911019
6.91903848 1.66779818 15.84541228
8.65679053 1.68094995 15.52861198
4.54899390 4.71440652 15.82196175
5.08532061 3.16190003 15.22784037
6.25382392 4.44033459 15.49319253
6.54832776 7.49482845 15.82284898
5.14252068 6.58629743 15.24573746
6.70021421 6.37966369 14.54557013
7.70563639 11.99483800 16.14270468
6.77469666 12.22275710 14.68869087
7.96611950 10.91173838 14.78725248
2.51576548 7.98060596 16.57358901
1.66384298 6.47012848 16.30070180
3.41127897 6.49302606 16.31873110
0.77217843 10.56269003 16.17743261
1.08995625 9.13321864 15.32272773
2.40963260 9.88131085 16.19119300
1.32409997 12.49700056 17.50626466
3.00694150 11.93007620 17.57307290
2.65635749 13.62037044 17.18558031
-0.31478428 13.44924704 13.83474329
-0.00878375 12.44762426 15.08379903
0.47842985 14.11305411 15.29262085
1.90648380 15.90863771 15.77666431
0.79093991 17.24791121 15.99149939
0.28703583 15.62710735 16.39620671
4.87239581 1.41134124 15.43876622
3.83568211 0.14204175 16.09502798
2.48882950 19.04511242 15.80186410
1.14577767 1.12853536 15.64156922
-1.38021511 19.20279676 14.43878684
2.53749149 1.49879389 14.83298028
2.39584179 4.62873723 16.36687448
1.27463878 3.33085163 16.07374071
3.00983986 3.07465851 15.85812148
11.72248357 3.82199000 16.39289670
10.52469857 2.51666789 16.55189527
-0.29490431 2.26872047 17.08579994
-0.23281111 7.66702333 16.37762432
10.75922898 6.76459005 16.70971075
-0.16083087 5.93153005 16.65423554
-1.01849707 11.21815448 16.10250316
9.91373550 10.47363842 15.81482170
-1.10790041 9.46670459 15.92084442
-2.51932501 17.96097709 15.34301978
9.50458175 16.38850901 16.09675171
-1.31127468 16.83239038 15.79485758
--------------------------------------------------------------------------------------------------------
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 4127013. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31129. kBytes
fftplans : 269148. kBytes
grid : 735019. kBytes
one-center: 3561. kBytes
wavefun : 3058156. 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 1092.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1915
Maximum index for augmentation-charges 4758 (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 : 2828
total energy-change (2. order) : 0.1189249E+05 (-0.3894093E+05)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 512251.02899069
-Hartree energ DENC = -603387.56978567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.57770932
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = -0.02089554
eigenvalues EBANDS = -4979.58667025
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11892.49115769 eV
energy without entropy = 11892.51205322 energy(sigma->0) = 11892.49812286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3148
total energy-change (2. order) :-0.1066701E+05 (-0.1026749E+05)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 512251.02899069
-Hartree energ DENC = -603387.56978567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.57770932
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.02687257
eigenvalues EBANDS = -15646.64840552
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1225.47719052 eV
energy without entropy = 1225.45031795 energy(sigma->0) = 1225.46823300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3459
total energy-change (2. order) :-0.2338839E+04 (-0.2292128E+04)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 512251.02899069
-Hartree energ DENC = -603387.56978567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.57770932
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.00762955
eigenvalues EBANDS = -17985.46796797
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1113.36161495 eV
energy without entropy = -1113.36924450 energy(sigma->0) = -1113.36415814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) :-0.2292416E+03 (-0.2256391E+03)
number of electron 1092.0000000 magnetization
augmentation part 1092.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 773.09346045
Ewald energy TEWEN = 512251.02899069
-Hartree energ DENC = -603387.56978567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.57770932
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08370957
eigenvalues EBANDS = -18214.78569549
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1342.60326245 eV
energy without entropy = -1342.68697202 energy(sigma->0) = -1342.63116564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------