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 21:44:07
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 0.353 0.014 0.333- 99 1.74 80 1.76 4 2.38 40 2.38 119 2.63
2 0.041 0.951 0.333- 76 1.59 97 1.70 4 2.38 24 2.38
3 0.916 0.826 0.249- 7 2.36 24 2.36 31 2.38 63 2.38
4 0.197 0.983 0.291- 12 2.36 29 2.36 1 2.38 2 2.38
5 0.666 0.576 0.249- 10 2.36 25 2.36 8 2.38 64 2.38
6 0.978 0.639 0.249- 7 2.36 18 2.36 8 2.38 50 2.38
7 0.947 0.733 0.291- 3 2.36 6 2.36 30 2.38 32 2.38
8 0.822 0.608 0.207- 5 2.38 6 2.38
9 0.728 0.389 0.249- 10 2.36 58 2.36 56 2.38 37 2.38
10 0.697 0.483 0.291- 5 2.36 9 2.36 33 2.38 34 2.38
11 0.291 0.201 0.333- 83 1.63 98 1.83 28 2.38 38 2.38
12 0.166 0.076 0.249- 4 2.36 28 2.36 23 2.38 14 2.38
13 0.478 0.139 0.249- 38 2.36 40 2.36 14 2.38 61 2.38
14 0.322 0.108 0.207- 12 2.38 13 2.38
15 0.853 0.014 0.249- 24 2.36 62 2.36 42 2.38 23 2.38
16 0.385 0.920 0.207- 29 2.38 39 2.38
17 0.603 0.764 0.249- 25 2.36 46 2.36 48 2.38 63 2.38
18 0.010 0.545 0.291- 6 2.36 51 2.36 49 2.38 33 2.38
19 0.322 0.608 0.291- 44 2.36 52 2.36 49 2.38 47 2.38
20 0.103 0.264 0.249- 21 2.36 28 2.36 27 2.38 22 2.38
21 0.072 0.358 0.291- 20 2.36 51 2.36 53 2.38 55 2.38
22 0.947 0.233 0.207- 20 2.38 57 2.38
23 0.010 0.045 0.207- 12 2.38 15 2.38
24 0.885 0.920 0.291- 3 2.36 15 2.36 2 2.38 41 2.38
25 0.635 0.670 0.291- 5 2.36 17 2.36 32 2.38 47 2.38
26 0.385 0.420 0.291- 35 2.36 52 2.36 34 2.38 53 2.38
27 0.260 0.295 0.207- 20 2.38 35 2.38
28 0.135 0.170 0.291- 12 2.36 20 2.36 11 2.38 59 2.38
29 0.228 0.889 0.249- 4 2.36 45 2.36 31 2.38 16 2.38
30 0.103 0.764 0.333- 94 1.87 92 2.25 7 2.38 45 2.38
31 0.072 0.858 0.207- 3 2.38 29 2.38
32 0.791 0.701 0.333- 73 2.06 25 2.38 7 2.38
33 0.853 0.514 0.333- 71 1.87 73 2.15 10 2.38 18 2.38
34 0.541 0.451 0.333- 87 1.92 26 2.38 10 2.38 111 2.42
35 0.416 0.326 0.249- 26 2.36 38 2.36 37 2.38 27 2.38
36 0.603 0.264 0.333- 85 1.88 84 1.95 38 2.38 58 2.38 110 2.79
37 0.572 0.358 0.207- 9 2.38 35 2.38
38 0.447 0.233 0.291- 13 2.36 35 2.36 11 2.38 36 2.38
39 0.541 0.951 0.249- 40 2.36 46 2.36 42 2.38 16 2.38
40 0.510 0.045 0.291- 13 2.36 39 2.36 1 2.38 60 2.38
41 0.728 0.889 0.333- 82 1.96 46 2.38 24 2.38
42 0.697 0.983 0.207- 15 2.38 39 2.38
43 0.416 0.826 0.333- 96 2.10 77 2.19 45 2.38 46 2.38
44 0.291 0.701 0.249- 19 2.36 45 2.36 48 2.38 50 2.38
45 0.260 0.795 0.291- 29 2.36 44 2.36 43 2.38 30 2.38
46 0.572 0.858 0.291- 17 2.36 39 2.36 41 2.38 43 2.38
47 0.478 0.639 0.333- 77 1.97 87 2.03 79 2.15 25 2.38 19 2.38 106 2.86
48 0.447 0.733 0.207- 17 2.38 44 2.38
49 0.166 0.576 0.333- 91 1.86 92 1.96 18 2.38 19 2.38
50 0.135 0.670 0.207- 6 2.38 44 2.38
51 0.041 0.451 0.249- 18 2.36 21 2.36 54 2.38 56 2.38
52 0.353 0.514 0.249- 19 2.36 26 2.36 54 2.38 64 2.38
53 0.228 0.389 0.333- 90 1.89 26 2.38 21 2.38
54 0.197 0.483 0.207- 51 2.38 52 2.38
55 0.916 0.326 0.333- 68 1.88 72 1.98 21 2.38 58 2.38
56 0.885 0.420 0.207- 9 2.38 51 2.38
57 0.791 0.201 0.249- 58 2.36 62 2.36 61 2.38 22 2.38
58 0.760 0.295 0.291- 9 2.36 57 2.36 55 2.38 36 2.38
59 0.978 0.139 0.333- 69 1.95 68 2.11 28 2.38 62 2.38 102 2.67
60 0.666 0.076 0.333- 81 1.98 82 2.14 67 2.15 62 2.38 40 2.38 108 2.82 109 2.84
61 0.635 0.170 0.207- 13 2.38 57 2.38
62 0.822 0.108 0.291- 15 2.36 57 2.36 59 2.38 60 2.38
63 0.760 0.795 0.207- 3 2.38 17 2.38
64 0.510 0.545 0.207- 5 2.38 52 2.38
65 0.844 0.880 0.420- 105 1.74 107 1.75 125 2.05
66 0.892 0.018 0.439- 105 1.68 122 1.68
67 0.755 0.139 0.379- 102 1.75 109 1.79 60 2.15
68 0.931 0.235 0.347- 102 1.77 55 1.88 59 2.11
69 0.975 0.139 0.392- 102 1.80 122 1.82 59 1.95
70 0.741 0.392 0.378- 103 1.72 111 1.72
71 0.913 0.498 0.384- 103 1.80 124 1.84 33 1.87
72 0.944 0.360 0.389- 123 1.81 103 1.82 55 1.98
73 0.776 0.600 0.352- 113 1.81 32 2.06 33 2.15
74 0.881 0.757 0.407- 107 1.81 125 1.86 104 1.86
75 0.991 0.640 0.400- 124 1.71 104 1.77
76 0.004 0.888 0.362- 2 1.59 125 1.77
77 0.443 0.726 0.357- 106 1.86 47 1.97 117 1.99 43 2.19
78 0.671 0.799 0.382- 106 1.78 107 1.81
79 0.585 0.654 0.385- 106 1.77 113 1.77 47 2.15
80 0.414 0.962 0.367- 1 1.76 108 1.88 119 1.90
81 0.572 0.066 0.382- 108 1.78 109 1.78 60 1.98
82 0.672 0.972 0.351- 108 1.81 41 1.96 60 2.14
83 0.394 0.193 0.362- 11 1.63 110 1.82
84 0.539 0.324 0.370- 110 1.85 111 1.87 36 1.95
85 0.594 0.213 0.382- 109 1.79 36 1.88 110 1.99
86 0.404 0.473 0.422- 112 1.79 114 1.87 115 1.92
87 0.532 0.547 0.343- 113 1.83 34 1.92 47 2.03
88 0.633 0.504 0.410- 112 1.78 113 1.79 111 1.97
89 0.114 0.286 0.411- 123 1.69 121 1.72
90 0.239 0.426 0.386- 114 1.87 53 1.89 115 1.94
91 0.150 0.541 0.386- 49 1.86 124 1.88 115 1.93
92 0.191 0.675 0.348- 117 1.83 49 1.96 30 2.25
93 0.350 0.612 0.403- 116 1.87 115 1.87 117 1.98
94 0.100 0.790 0.388- 118 1.87 30 1.87 125 1.97
95 0.215 0.922 0.401- 119 1.70 118 1.73
96 0.321 0.797 0.384- 118 1.82 117 1.87 43 2.10
97 0.058 0.032 0.353- 2 1.70 120 1.77
98 0.200 0.174 0.376- 120 1.81 11 1.83 121 1.87
99 0.294 0.052 0.373- 1 1.74 120 1.84 119 1.89
100 0.338 0.300 0.405- 114 1.80 121 1.84 110 1.94
101 0.568 0.600 0.696- 160 0.97 128 1.43
102 0.874 0.195 0.392- 67 1.75 68 1.77 69 1.80 129 1.96 59 2.67
103 0.854 0.418 0.408- 70 1.72 71 1.80 72 1.82 130 1.97
104 0.915 0.681 0.436- 75 1.77 74 1.86 139 2.00 131 2.01
105 0.857 0.939 0.460- 66 1.68 65 1.74 132 1.96
106 0.555 0.738 0.395- 79 1.77 78 1.78 77 1.86 133 1.94 47 2.86
107 0.766 0.797 0.423- 65 1.75 78 1.81 74 1.81 134 1.98 125 2.73
108 0.558 0.974 0.386- 81 1.78 82 1.81 80 1.88 135 1.95 60 2.82
109 0.635 0.141 0.409- 81 1.78 67 1.79 85 1.79 136 1.97 60 2.84
110 0.464 0.252 0.400- 83 1.82 84 1.85 100 1.94 137 1.99 85 1.99 36 2.79
111 0.614 0.405 0.393- 70 1.72 84 1.87 88 1.97 138 2.12 34 2.42 112 2.69
112 0.531 0.485 0.449- 88 1.78 86 1.79 126 1.95 138 2.13 111 2.69
113 0.646 0.578 0.377- 79 1.77 88 1.79 73 1.81 87 1.83
114 0.321 0.384 0.424- 100 1.80 86 1.87 90 1.87 140 1.99 115 2.79
115 0.285 0.519 0.407- 93 1.87 86 1.92 91 1.93 90 1.94 141 2.11 116 2.65 114 2.79
116 0.316 0.628 0.457- 93 1.87 142 1.97 143 2.01 141 2.10 115 2.65 117 2.76
117 0.301 0.699 0.385- 92 1.83 96 1.87 93 1.98 77 1.99 143 2.16 116 2.76
118 0.224 0.837 0.414- 95 1.73 96 1.82 94 1.87 144 2.02
119 0.325 0.984 0.411- 95 1.70 99 1.89 80 1.90 145 1.96 1 2.63
120 0.163 0.081 0.383- 97 1.77 98 1.81 99 1.84 146 2.01
121 0.217 0.238 0.419- 89 1.72 100 1.84 98 1.87 147 1.97
122 0.982 0.092 0.440- 66 1.68 69 1.82 148 1.98 146 2.18
123 0.010 0.321 0.430- 89 1.69 72 1.81 149 1.98
124 0.020 0.559 0.410- 75 1.71 71 1.84 91 1.88 150 1.98
125 0.982 0.838 0.408- 76 1.77 74 1.86 94 1.97 151 2.01 65 2.05 107 2.73
126 0.548 0.525 0.503- 153 1.09 152 1.10 154 1.10 112 1.95
127 0.653 0.620 0.764- 155 1.10 157 1.10 156 1.10 128 1.52
128 0.555 0.623 0.737- 159 1.10 158 1.11 101 1.43 127 1.52
129 0.839 0.247 0.441- 161 1.10 163 1.10 162 1.10 102 1.96
130 0.819 0.418 0.467- 164 1.09 166 1.10 165 1.10 103 1.97
131 0.989 0.713 0.488- 167 1.10 169 1.10 168 1.10 104 2.01
132 0.810 0.933 0.517- 172 1.10 171 1.10 170 1.10 105 1.96
133 0.491 0.746 0.448- 175 1.09 173 1.10 174 1.10 106 1.94
134 0.721 0.773 0.480- 178 1.09 177 1.10 176 1.10 107 1.98
135 0.573 0.927 0.438- 180 1.10 181 1.10 179 1.10 108 1.95
136 0.649 0.118 0.467- 182 1.10 183 1.10 184 1.10 109 1.97
137 0.481 0.224 0.457- 185 1.10 187 1.10 186 1.10 110 1.99
138 0.563 0.382 0.454- 189 1.09 188 1.11 190 1.11 111 2.12 112 2.13
139 0.777 0.621 0.453- 193 1.10 191 1.10 192 1.11 104 2.00
140 0.307 0.371 0.484- 195 1.09 194 1.10 196 1.10 114 1.99
141 0.250 0.524 0.470- 199 1.10 197 1.10 198 1.11 116 2.10 115 2.11
142 0.353 0.652 0.515- 201 1.10 202 1.10 200 1.10 116 1.97
143 0.209 0.689 0.441- 205 1.09 203 1.11 204 1.11 116 2.01 117 2.16
144 0.273 0.841 0.473- 206 1.10 207 1.10 208 1.10 118 2.02
145 0.378 0.018 0.464- 211 1.10 209 1.10 210 1.10 119 1.96
146 0.138 0.054 0.441- 214 1.10 212 1.10 213 1.10 120 2.01 122 2.18
147 0.226 0.197 0.474- 216 1.09 217 1.10 215 1.10 121 1.97
148 0.964 0.142 0.492- 218 1.10 219 1.10 220 1.11 122 1.98
149 0.028 0.349 0.488- 222 1.10 221 1.10 223 1.10 123 1.98
150 0.009 0.538 0.469- 226 1.09 225 1.10 224 1.10 124 1.98
151 0.028 0.875 0.463- 229 1.09 228 1.10 227 1.11 125 2.01
152 0.630 0.520 0.514- 126 1.10
153 0.540 0.580 0.506- 126 1.09
154 0.490 0.496 0.525- 126 1.10
155 0.674 0.567 0.764- 127 1.10
156 0.638 0.636 0.795- 127 1.10
157 0.725 0.656 0.752- 127 1.10
158 0.533 0.676 0.737- 128 1.11
159 0.484 0.588 0.749- 128 1.10
160 0.631 0.630 0.684- 101 0.97
161 0.876 0.281 0.465- 129 1.10
162 0.770 0.271 0.430- 129 1.10
163 0.806 0.201 0.459- 129 1.10
164 0.886 0.431 0.489- 130 1.09
165 0.767 0.458 0.471- 130 1.10
166 0.772 0.368 0.477- 130 1.10
167 0.063 0.752 0.487- 131 1.10
168 0.932 0.736 0.508- 131 1.10
169 0.008 0.668 0.506- 131 1.10
170 0.858 0.977 0.534- 132 1.10
171 0.724 0.939 0.520- 132 1.10
172 0.820 0.885 0.533- 132 1.10
173 0.403 0.746 0.448- 133 1.10
174 0.509 0.703 0.468- 133 1.10
175 0.524 0.793 0.465- 133 1.09
176 0.797 0.775 0.497- 134 1.10
177 0.676 0.811 0.493- 134 1.10
178 0.674 0.721 0.485- 134 1.09
179 0.608 0.966 0.460- 135 1.10
180 0.498 0.899 0.451- 135 1.10
181 0.630 0.890 0.434- 135 1.10
182 0.667 0.162 0.489- 136 1.10
183 0.576 0.085 0.478- 136 1.10
184 0.716 0.087 0.469- 136 1.10
185 0.430 0.247 0.479- 137 1.10
186 0.460 0.167 0.462- 137 1.10
187 0.565 0.238 0.468- 137 1.10
188 0.598 0.402 0.484- 138 1.11
189 0.487 0.348 0.461- 138 1.09
190 0.620 0.344 0.447- 138 1.11
191 0.769 0.625 0.487- 139 1.10
192 0.700 0.635 0.442- 139 1.11
193 0.778 0.566 0.446- 139 1.10
194 0.346 0.417 0.501- 140 1.10
195 0.225 0.359 0.496- 140 1.09
196 0.349 0.328 0.493- 140 1.10
197 0.191 0.545 0.489- 141 1.10
198 0.203 0.473 0.462- 141 1.11
199 0.315 0.512 0.490- 141 1.10
200 0.278 0.635 0.532- 142 1.10
201 0.416 0.626 0.529- 142 1.10
202 0.376 0.708 0.519- 142 1.10
203 0.145 0.697 0.418- 143 1.11
204 0.157 0.646 0.457- 143 1.11
205 0.218 0.732 0.463- 143 1.09
206 0.353 0.825 0.477- 144 1.10
207 0.282 0.896 0.483- 144 1.10
208 0.220 0.812 0.496- 144 1.10
209 0.405 0.074 0.465- 145 1.10
210 0.311 0.007 0.486- 145 1.10
211 0.445 0.994 0.477- 145 1.10
212 0.105 0.056 0.472- 146 1.10
213 0.135 0.998 0.435- 146 1.10
214 0.222 0.078 0.448- 146 1.10
215 0.247 0.241 0.495- 147 1.10
216 0.149 0.170 0.485- 147 1.09
217 0.288 0.164 0.479- 147 1.10
218 0.992 0.199 0.494- 148 1.10
219 0.878 0.132 0.500- 148 1.10
220 0.006 0.118 0.516- 148 1.11
221 0.077 0.400 0.494- 149 1.10
222 0.952 0.348 0.506- 149 1.10
223 0.071 0.309 0.502- 149 1.10
224 0.058 0.580 0.486- 150 1.10
225 0.925 0.541 0.478- 150 1.10
226 0.029 0.489 0.481- 150 1.09
227 0.026 0.932 0.463- 151 1.11
228 0.969 0.851 0.486- 151 1.10
229 0.108 0.873 0.477- 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)
0.353406590 0.013968750 0.332624510
0.040906590 0.951468750 0.332624510
0.915906590 0.826468750 0.249077590
0.197156590 0.982718750 0.290851050
0.665906590 0.576468750 0.249077590
0.978406590 0.638968750 0.249077590
0.947156590 0.732718750 0.290851050
0.822156590 0.607718750 0.207304130
0.728406590 0.388968750 0.249077590
0.697156590 0.482718750 0.290851050
0.290906590 0.201468750 0.332624510
0.165906590 0.076468750 0.249077590
0.478406590 0.138968750 0.249077590
0.322156590 0.107718750 0.207304130
0.853406590 0.013968750 0.249077590
0.384656590 0.920218750 0.207304130
0.603406590 0.763968750 0.249077590
0.009656590 0.545218750 0.290851050
0.322156590 0.607718750 0.290851050
0.103406590 0.263968750 0.249077590
0.072156590 0.357718750 0.290851050
0.947156590 0.232718750 0.207304130
0.009656590 0.045218750 0.207304130
0.884656590 0.920218750 0.290851050
0.634656590 0.670218750 0.290851050
0.384656590 0.420218750 0.290851050
0.259656590 0.295218750 0.207304130
0.134656590 0.170218750 0.290851050
0.228406590 0.888968750 0.249077590
0.103406590 0.763968750 0.332624510
0.072156590 0.857718750 0.207304130
0.790906590 0.701468750 0.332624510
0.853406590 0.513968750 0.332624510
0.540906590 0.451468750 0.332624510
0.415906590 0.326468750 0.249077590
0.603406590 0.263968750 0.332624510
0.572156590 0.357718750 0.207304130
0.447156590 0.232718750 0.290851050
0.540906590 0.951468750 0.249077590
0.509656590 0.045218750 0.290851050
0.728406590 0.888968750 0.332624510
0.697156590 0.982718750 0.207304130
0.415906590 0.826468750 0.332624510
0.290906590 0.701468750 0.249077590
0.259656590 0.795218750 0.290851050
0.572156590 0.857718750 0.290851050
0.478406590 0.638968750 0.332624510
0.447156590 0.732718750 0.207304130
0.165906590 0.576468750 0.332624510
0.134656590 0.670218750 0.207304130
0.040906590 0.451468750 0.249077590
0.353406590 0.513968750 0.249077590
0.228406590 0.388968750 0.332624510
0.197156590 0.482718750 0.207304130
0.915906590 0.326468750 0.332624510
0.884656590 0.420218750 0.207304130
0.790906590 0.201468750 0.249077590
0.759656590 0.295218750 0.290851050
0.978406590 0.138968750 0.332624510
0.665906590 0.076468750 0.332624510
0.634656590 0.170218750 0.207304130
0.822156590 0.107718750 0.290851050
0.759656590 0.795218750 0.207304130
0.509656590 0.545218750 0.207304130
0.844185780 0.879625570 0.420045970
0.891679010 0.018388970 0.438877010
0.755203270 0.139377230 0.378871800
0.931192430 0.235275270 0.347110330
0.975341630 0.138564520 0.392340920
0.741184780 0.392288030 0.378499720
0.912545090 0.498126620 0.383658490
0.943736140 0.360236030 0.389369790
0.775940140 0.599547650 0.351718450
0.880769910 0.756749430 0.406748700
0.990758950 0.640279300 0.399813950
0.004151930 0.887790860 0.362383540
0.442717750 0.725633750 0.356516870
0.670517250 0.799474350 0.381659830
0.584959860 0.653569120 0.384669930
0.413993940 0.961698240 0.367001300
0.571744890 0.065906010 0.381761560
0.671530830 0.971769480 0.351102820
0.394245030 0.192913770 0.361715430
0.539374630 0.324456530 0.369862160
0.594456150 0.212827290 0.381670480
0.404087390 0.472817500 0.421804450
0.531782380 0.547455720 0.343334770
0.632737530 0.503847460 0.409982860
0.114385780 0.285779330 0.411188310
0.239437130 0.426131020 0.385978850
0.150060900 0.541219290 0.385621820
0.191299360 0.675031770 0.348142420
0.350382790 0.612365310 0.402502840
0.100351470 0.790468910 0.387631010
0.215306160 0.921897350 0.401180680
0.320863420 0.796587320 0.384454910
0.058387180 0.032359960 0.353459760
0.200427420 0.174095420 0.375627710
0.293680590 0.051677300 0.373060840
0.338426360 0.299588030 0.404592870
0.568412700 0.600144240 0.695987650
0.873928790 0.194961550 0.392257170
0.853573370 0.418116710 0.408222870
0.915200460 0.680765560 0.435650160
0.857286320 0.939271300 0.459982950
0.554862850 0.737684710 0.394758870
0.766183510 0.796705850 0.422894890
0.558388660 0.973705580 0.385719890
0.635306560 0.141145900 0.408641130
0.463613140 0.252018180 0.399609040
0.613858670 0.405402050 0.393338020
0.531329330 0.485152820 0.448508430
0.645809970 0.578047230 0.377117340
0.321229470 0.384086330 0.423753040
0.285033440 0.519222480 0.406923240
0.316159040 0.627671980 0.456991320
0.301241680 0.699487040 0.385005210
0.223759410 0.836644080 0.414055830
0.324557870 0.983733960 0.410708550
0.163076030 0.081384390 0.382533600
0.217066360 0.237838270 0.418921790
0.982460310 0.092058530 0.440202380
0.009750050 0.320640090 0.430479570
0.019612860 0.558802920 0.409524490
0.981522370 0.837817350 0.407510130
0.547637200 0.524594450 0.503473710
0.653496410 0.620036870 0.763810830
0.554562670 0.622980130 0.737064120
0.838955940 0.246618070 0.440732320
0.819206210 0.417730490 0.467062260
0.988792030 0.713419270 0.488454070
0.810019430 0.932985610 0.517057130
0.491354130 0.745538810 0.448398970
0.720618260 0.772605200 0.479592060
0.572729530 0.927010490 0.437535140
0.649439200 0.118491790 0.466994170
0.480891050 0.223830290 0.457282140
0.563471300 0.381522400 0.454154850
0.777415820 0.621371780 0.453275560
0.306764780 0.371236170 0.484078930
0.250044260 0.523791650 0.469701480
0.352577120 0.651595720 0.514509120
0.208622650 0.689386900 0.440888430
0.273095620 0.841071510 0.472970010
0.378072310 0.017877790 0.464333910
0.138000210 0.053852950 0.441284400
0.226317790 0.197386390 0.473844440
0.964269130 0.142457400 0.491737790
0.027701410 0.348892030 0.488457160
0.009353410 0.538440240 0.468814590
0.028112400 0.875474670 0.463094710
0.629819440 0.520243210 0.514429380
0.539707050 0.579630730 0.506148780
0.490101000 0.495708430 0.525369310
0.673860910 0.567073790 0.764461640
0.638349950 0.635793350 0.795413520
0.724762960 0.655529410 0.752417350
0.533461320 0.676131900 0.737137910
0.483812110 0.587814920 0.748800000
0.630536790 0.630088480 0.684128020
0.876389290 0.281004390 0.465180830
0.770115290 0.270783770 0.429572840
0.805938150 0.200653760 0.458983400
0.885940410 0.430526740 0.488591400
0.766728620 0.457847110 0.471119070
0.772252210 0.367851320 0.476781330
0.063333010 0.751560020 0.487278300
0.931852850 0.735702040 0.508438440
0.008376220 0.668126600 0.505506320
0.857514380 0.976502330 0.533917550
0.724077920 0.939133440 0.520130660
0.820376030 0.884540390 0.532656470
0.403442030 0.746237850 0.448332920
0.508702970 0.702768180 0.467983410
0.524375600 0.793245690 0.464750140
0.796919400 0.774865300 0.496851790
0.675914900 0.811033430 0.493468850
0.674325470 0.720938630 0.485190680
0.607878350 0.966487550 0.459907560
0.498164620 0.898516420 0.450881220
0.629957890 0.890008960 0.433703150
0.666621170 0.161835890 0.488676230
0.576066500 0.085450260 0.478391150
0.715998520 0.087299260 0.469098930
0.430049720 0.247375230 0.478871790
0.460030460 0.167445040 0.462049130
0.565000870 0.237615880 0.467977930
0.597582800 0.401840810 0.483759640
0.486892370 0.348296180 0.461445910
0.620003660 0.344489330 0.447286100
0.769421050 0.624545940 0.486769550
0.700078430 0.634892830 0.441567530
0.778257320 0.566351660 0.446139740
0.346467910 0.417460760 0.500607850
0.224556910 0.358831160 0.496393740
0.349139460 0.328363130 0.493450850
0.190865280 0.545452480 0.488590640
0.202640860 0.472515370 0.461788710
0.314818770 0.511915480 0.489853590
0.277640720 0.635170690 0.532283150
0.415512460 0.625726660 0.528561560
0.375669350 0.707927420 0.519244480
0.145415250 0.697212910 0.418278790
0.156701420 0.645701540 0.456802610
0.217563200 0.732117360 0.462800640
0.353231810 0.825122050 0.476951070
0.282154570 0.895540590 0.483143980
0.219639550 0.811653510 0.495825700
0.404502410 0.074400570 0.464695930
0.310748930 0.006703730 0.486304250
0.444682170 0.993535060 0.476597770
0.104551470 0.055937870 0.472397200
0.135153420 0.997732820 0.435369410
0.222085390 0.077575450 0.448482140
0.247092420 0.241404910 0.494905560
0.148724310 0.169659490 0.484876160
0.287702470 0.163599550 0.478700990
0.992199060 0.198525560 0.494367850
0.877608280 0.132189440 0.499997070
0.006214400 0.117799770 0.516175880
0.077418220 0.399590340 0.494422990
0.952381010 0.347806020 0.505955290
0.071235070 0.309482390 0.502219280
0.057792670 0.580282420 0.486478150
0.925144150 0.541391200 0.477570960
0.028683020 0.489263010 0.480555370
0.025962970 0.932435910 0.462637530
0.969005720 0.850779530 0.485809200
0.107513850 0.873320800 0.476787570
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)
0.35340659 0.01396875 0.33262451
0.04090659 0.95146875 0.33262451
0.91590659 0.82646875 0.24907759
0.19715659 0.98271875 0.29085105
0.66590659 0.57646875 0.24907759
0.97840659 0.63896875 0.24907759
0.94715659 0.73271875 0.29085105
0.82215659 0.60771875 0.20730413
0.72840659 0.38896875 0.24907759
0.69715659 0.48271875 0.29085105
0.29090659 0.20146875 0.33262451
0.16590659 0.07646875 0.24907759
0.47840659 0.13896875 0.24907759
0.32215659 0.10771875 0.20730413
0.85340659 0.01396875 0.24907759
0.38465659 0.92021875 0.20730413
0.60340659 0.76396875 0.24907759
0.00965659 0.54521875 0.29085105
0.32215659 0.60771875 0.29085105
0.10340659 0.26396875 0.24907759
0.07215659 0.35771875 0.29085105
0.94715659 0.23271875 0.20730413
0.00965659 0.04521875 0.20730413
0.88465659 0.92021875 0.29085105
0.63465659 0.67021875 0.29085105
0.38465659 0.42021875 0.29085105
0.25965659 0.29521875 0.20730413
0.13465659 0.17021875 0.29085105
0.22840659 0.88896875 0.24907759
0.10340659 0.76396875 0.33262451
0.07215659 0.85771875 0.20730413
0.79090659 0.70146875 0.33262451
0.85340659 0.51396875 0.33262451
0.54090659 0.45146875 0.33262451
0.41590659 0.32646875 0.24907759
0.60340659 0.26396875 0.33262451
0.57215659 0.35771875 0.20730413
0.44715659 0.23271875 0.29085105
0.54090659 0.95146875 0.24907759
0.50965659 0.04521875 0.29085105
0.72840659 0.88896875 0.33262451
0.69715659 0.98271875 0.20730413
0.41590659 0.82646875 0.33262451
0.29090659 0.70146875 0.24907759
0.25965659 0.79521875 0.29085105
0.57215659 0.85771875 0.29085105
0.47840659 0.63896875 0.33262451
0.44715659 0.73271875 0.20730413
0.16590659 0.57646875 0.33262451
0.13465659 0.67021875 0.20730413
0.04090659 0.45146875 0.24907759
0.35340659 0.51396875 0.24907759
0.22840659 0.38896875 0.33262451
0.19715659 0.48271875 0.20730413
0.91590659 0.32646875 0.33262451
0.88465659 0.42021875 0.20730413
0.79090659 0.20146875 0.24907759
0.75965659 0.29521875 0.29085105
0.97840659 0.13896875 0.33262451
0.66590659 0.07646875 0.33262451
0.63465659 0.17021875 0.20730413
0.82215659 0.10771875 0.29085105
0.75965659 0.79521875 0.20730413
0.50965659 0.54521875 0.20730413
0.84418578 0.87962557 0.42004597
0.89167901 0.01838897 0.43887701
0.75520327 0.13937723 0.37887180
0.93119243 0.23527527 0.34711033
0.97534163 0.13856452 0.39234092
0.74118478 0.39228803 0.37849972
0.91254509 0.49812662 0.38365849
0.94373614 0.36023603 0.38936979
0.77594014 0.59954765 0.35171845
0.88076991 0.75674943 0.40674870
0.99075895 0.64027930 0.39981395
0.00415193 0.88779086 0.36238354
0.44271775 0.72563375 0.35651687
0.67051725 0.79947435 0.38165983
0.58495986 0.65356912 0.38466993
0.41399394 0.96169824 0.36700130
0.57174489 0.06590601 0.38176156
0.67153083 0.97176948 0.35110282
0.39424503 0.19291377 0.36171543
0.53937463 0.32445653 0.36986216
0.59445615 0.21282729 0.38167048
0.40408739 0.47281750 0.42180445
0.53178238 0.54745572 0.34333477
0.63273753 0.50384746 0.40998286
0.11438578 0.28577933 0.41118831
0.23943713 0.42613102 0.38597885
0.15006090 0.54121929 0.38562182
0.19129936 0.67503177 0.34814242
0.35038279 0.61236531 0.40250284
0.10035147 0.79046891 0.38763101
0.21530616 0.92189735 0.40118068
0.32086342 0.79658732 0.38445491
0.05838718 0.03235996 0.35345976
0.20042742 0.17409542 0.37562771
0.29368059 0.05167730 0.37306084
0.33842636 0.29958803 0.40459287
0.56841270 0.60014424 0.69598765
0.87392879 0.19496155 0.39225717
0.85357337 0.41811671 0.40822287
0.91520046 0.68076556 0.43565016
0.85728632 0.93927130 0.45998295
0.55486285 0.73768471 0.39475887
0.76618351 0.79670585 0.42289489
0.55838866 0.97370558 0.38571989
0.63530656 0.14114590 0.40864113
0.46361314 0.25201818 0.39960904
0.61385867 0.40540205 0.39333802
0.53132933 0.48515282 0.44850843
0.64580997 0.57804723 0.37711734
0.32122947 0.38408633 0.42375304
0.28503344 0.51922248 0.40692324
0.31615904 0.62767198 0.45699132
0.30124168 0.69948704 0.38500521
0.22375941 0.83664408 0.41405583
0.32455787 0.98373396 0.41070855
0.16307603 0.08138439 0.38253360
0.21706636 0.23783827 0.41892179
0.98246031 0.09205853 0.44020238
0.00975005 0.32064009 0.43047957
0.01961286 0.55880292 0.40952449
0.98152237 0.83781735 0.40751013
0.54763720 0.52459445 0.50347371
0.65349641 0.62003687 0.76381083
0.55456267 0.62298013 0.73706412
0.83895594 0.24661807 0.44073232
0.81920621 0.41773049 0.46706226
0.98879203 0.71341927 0.48845407
0.81001943 0.93298561 0.51705713
0.49135413 0.74553881 0.44839897
0.72061826 0.77260520 0.47959206
0.57272953 0.92701049 0.43753514
0.64943920 0.11849179 0.46699417
0.48089105 0.22383029 0.45728214
0.56347130 0.38152240 0.45415485
0.77741582 0.62137178 0.45327556
0.30676478 0.37123617 0.48407893
0.25004426 0.52379165 0.46970148
0.35257712 0.65159572 0.51450912
0.20862265 0.68938690 0.44088843
0.27309562 0.84107151 0.47297001
0.37807231 0.01787779 0.46433391
0.13800021 0.05385295 0.44128440
0.22631779 0.19738639 0.47384444
0.96426913 0.14245740 0.49173779
0.02770141 0.34889203 0.48845716
0.00935341 0.53844024 0.46881459
0.02811240 0.87547467 0.46309471
0.62981944 0.52024321 0.51442938
0.53970705 0.57963073 0.50614878
0.49010100 0.49570843 0.52536931
0.67386091 0.56707379 0.76446164
0.63834995 0.63579335 0.79541352
0.72476296 0.65552941 0.75241735
0.53346132 0.67613190 0.73713791
0.48381211 0.58781492 0.74880000
0.63053679 0.63008848 0.68412802
0.87638929 0.28100439 0.46518083
0.77011529 0.27078377 0.42957284
0.80593815 0.20065376 0.45898340
0.88594041 0.43052674 0.48859140
0.76672862 0.45784711 0.47111907
0.77225221 0.36785132 0.47678133
0.06333301 0.75156002 0.48727830
0.93185285 0.73570204 0.50843844
0.00837622 0.66812660 0.50550632
0.85751438 0.97650233 0.53391755
0.72407792 0.93913344 0.52013066
0.82037603 0.88454039 0.53265647
0.40344203 0.74623785 0.44833292
0.50870297 0.70276818 0.46798341
0.52437560 0.79324569 0.46475014
0.79691940 0.77486530 0.49685179
0.67591490 0.81103343 0.49346885
0.67432547 0.72093863 0.48519068
0.60787835 0.96648755 0.45990756
0.49816462 0.89851642 0.45088122
0.62995789 0.89000896 0.43370315
0.66662117 0.16183589 0.48867623
0.57606650 0.08545026 0.47839115
0.71599852 0.08729926 0.46909893
0.43004972 0.24737523 0.47887179
0.46003046 0.16744504 0.46204913
0.56500087 0.23761588 0.46797793
0.59758280 0.40184081 0.48375964
0.48689237 0.34829618 0.46144591
0.62000366 0.34448933 0.44728610
0.76942105 0.62454594 0.48676955
0.70007843 0.63489283 0.44156753
0.77825732 0.56635166 0.44613974
0.34646791 0.41746076 0.50060785
0.22455691 0.35883116 0.49639374
0.34913946 0.32836313 0.49345085
0.19086528 0.54545248 0.48859064
0.20264086 0.47251537 0.46178871
0.31481877 0.51191548 0.48985359
0.27764072 0.63517069 0.53228315
0.41551246 0.62572666 0.52856156
0.37566935 0.70792742 0.51924448
0.14541525 0.69721291 0.41827879
0.15670142 0.64570154 0.45680261
0.21756320 0.73211736 0.46280064
0.35323181 0.82512205 0.47695107
0.28215457 0.89554059 0.48314398
0.21963955 0.81165351 0.49582570
0.40450241 0.07440057 0.46469593
0.31074893 0.00670373 0.48630425
0.44468217 0.99353506 0.47659777
0.10455147 0.05593787 0.47239720
0.13515342 0.99773282 0.43536941
0.22208539 0.07757545 0.44848214
0.24709242 0.24140491 0.49490556
0.14872431 0.16965949 0.48487616
0.28770247 0.16359955 0.47870099
0.99219906 0.19852556 0.49436785
0.87760828 0.13218944 0.49999707
0.00621440 0.11779977 0.51617588
0.07741822 0.39959034 0.49442299
0.95238101 0.34780602 0.50595529
0.07123507 0.30948239 0.50221928
0.05779267 0.58028242 0.48647815
0.92514415 0.54139120 0.47757096
0.02868302 0.48926301 0.48055537
0.02596297 0.93243591 0.46263753
0.96900572 0.85077953 0.48580920
0.10751385 0.87332080 0.47678757
position of ions in cartesian coordinates (Angst):
4.36488631 0.26861493 10.88580234
-2.39072415 18.29646235 10.88580234
8.90285725 15.89274936 8.15156229
-0.53734449 18.89739060 9.51868231
6.54722004 11.08532338 8.15156229
10.25397934 12.28717988 8.15156229
9.57841829 14.08996462 9.51868231
8.40059969 11.68625163 6.78444226
7.89834213 7.47975390 8.15156229
7.22278108 9.28253864 9.51868231
3.01376422 3.87418441 10.88580234
1.83594561 1.47047142 8.15156229
5.54270491 2.67232792 8.15156229
3.68932526 2.07139967 6.78444226
10.60058631 0.26861493 8.15156229
1.99159620 17.69553410 6.78444226
5.19609794 14.69089287 8.15156229
-1.54185962 10.48439513 9.51868231
2.16489969 11.68625163 9.51868231
0.48482352 5.07604091 8.15156229
-0.19073753 6.87882565 9.51868231
11.10284387 4.47511266 6.78444226
-0.01743404 0.86954317 6.78444226
8.22729620 17.69553410 9.51868231
5.87165899 12.88810812 9.51868231
3.51602178 8.08068214 9.51868231
2.33820317 5.67696915 6.78444226
1.16038456 3.27325616 9.51868231
0.13821655 17.09460586 8.15156229
-1.03960206 14.69089287 10.88580234
-1.71516310 16.49367761 6.78444226
7.72503864 13.48903637 10.88580234
9.07616073 9.88346689 10.88580234
5.36940143 8.68161039 10.88580234
4.19158282 6.27789740 8.15156229
6.72052352 5.07604091 10.88580234
6.04496247 6.87882565 6.78444226
4.86714387 4.47511266 9.51868231
3.84497585 18.29646235 8.15156229
6.21826596 0.86954317 9.51868231
6.37391655 17.09460586 10.88580234
5.69835551 18.89739060 6.78444226
2.66715725 15.89274936 10.88580234
1.48933864 13.48903637 8.15156229
0.81377760 15.29182111 9.51868231
4.52053690 16.49367761 9.51868231
4.01827934 12.28717988 10.88580234
3.34271829 14.08996462 6.78444226
0.31152004 11.08532338 10.88580234
-0.36404101 12.88810812 6.78444226
-0.86629857 8.68161039 8.15156229
2.84046073 9.88346689 8.15156229
1.66264213 7.47975390 10.88580234
0.98708108 9.28253864 6.78444226
10.42728282 6.27789740 10.88580234
9.75172178 8.08068214 6.78444226
9.24946422 3.87418441 8.15156229
8.57390317 5.67696915 9.51868231
11.77840491 2.67232792 10.88580234
8.07164561 1.47047142 10.88580234
7.39608456 3.27325616 6.78444226
9.92502526 2.07139967 9.51868231
7.04947760 15.29182111 6.78444226
4.69384038 10.48439513 6.78444226
7.84633111 16.91493927 13.74684446
11.06442037 0.35361445 14.36312791
8.99350163 2.68018287 12.39933740
10.89595399 4.52427378 11.35987977
11.74141301 2.66455469 12.84014129
8.04758405 7.54358267 12.38716034
9.86200092 9.57882742 12.55599140
10.67140486 6.92723220 12.74290512
7.84912832 11.52912380 11.51068971
8.67721749 14.55206748 13.31166470
10.40403489 12.31238137 13.08471114
-2.65496180 17.07195538 11.85972611
3.30896085 13.95372217 11.66772760
5.92481054 15.37365504 12.49058126
5.30263343 12.56794067 12.58909280
2.23100924 18.49317242 12.01085155
6.92952161 1.26735306 12.49391057
5.41214910 18.68683938 11.49054199
4.32862210 3.70967468 11.83786088
5.73753710 6.23920301 12.10447891
6.76482170 4.09260577 12.49092980
3.59798530 9.09214053 13.80439424
4.96295977 10.52741140 11.23631702
6.35496692 9.68883748 13.41750906
0.55525218 5.49545190 13.45695982
1.68690617 8.19437335 12.63192982
0.22137245 10.40748670 12.62024530
0.32769945 12.98066107 11.39365698
2.50275325 11.77560360 13.17271044
-1.15849872 15.20048310 12.68600006
-0.12555855 17.72781309 13.12944011
1.57293989 15.31813831 12.58205584
0.62950918 0.62227245 11.56767757
1.96881950 3.34780338 12.29316807
3.50505171 0.99373918 12.20916211
3.30725120 5.76098911 13.24111086
5.25915169 11.54059604 22.77758782
10.30470677 3.74905288 12.83740040
9.37047931 8.04026054 13.35990987
9.33827816 13.09092016 14.25752279
7.82786223 18.06190900 15.05386200
4.67082567 14.18545856 12.91927354
7.12634348 15.32041761 13.84008107
3.99520496 18.72407001 12.62345484
7.49282939 2.71419387 13.37359826
5.01353900 4.84623498 13.07800505
6.41966651 7.79576139 12.87277338
5.14726187 9.32934508 14.67833539
6.29177450 11.11567708 12.34191919
2.83515916 7.38586641 13.86816574
1.97173399 9.98449456 13.31737688
2.02926741 12.06994633 14.95595493
1.62427362 13.45092868 12.60006551
0.23978984 16.08841794 13.55080515
1.04843260 18.91691279 13.44125872
1.78565751 1.56499772 12.51917713
1.98198792 4.57355951 13.71005342
11.97198276 1.77025828 14.40650329
-0.85598713 6.16581400 14.08830489
-1.45910710 10.74561470 13.40250798
9.68657769 16.11097958 13.33658402
5.23039218 10.08779595 16.47718411
6.25961500 11.92312543 24.99723703
5.01679920 11.97972345 24.12189746
9.71105332 4.74239247 14.42384664
8.94305024 8.03283364 15.28554658
10.15651176 13.71884133 15.98563635
7.25754207 17.94103704 16.92172869
3.85483704 14.33649058 14.67475309
6.63156032 14.85696924 15.69560935
4.31642206 17.82613725 14.31921253
7.73815221 2.27856204 15.28331820
5.31495940 4.30419021 14.96547260
5.86407096 7.33656279 14.86312578
7.80099359 11.94879535 14.83434925
2.69394245 7.13876163 15.84245114
1.52143921 10.07235835 15.37192034
2.41051193 12.52999277 16.83833997
0.49997847 13.25670597 14.42895565
0.84158287 16.17355611 15.47888952
4.66058429 0.34378461 15.19625587
1.55686619 1.03557628 14.44191456
2.22069796 3.79568184 15.50750699
11.59145462 2.73941362 16.09310265
-0.71824450 6.70909044 15.98573748
-1.52497403 10.35404639 15.34289509
-2.31859097 16.83511869 15.15570057
6.26858605 10.00412289 16.83573032
4.96369469 11.14612732 16.56473112
4.60090439 9.53232634 17.19376141
6.67506538 10.90466108 25.01853609
6.02267828 12.22611787 26.03149827
7.04019718 12.60563647 24.62436261
4.59158399 13.00181625 24.12431238
4.24165415 11.30350687 24.50597760
5.94263054 12.11641491 22.38945771
10.07306083 5.40363122 15.22397302
8.77883642 5.20709172 14.05863033
9.43941360 3.85851240 15.02114973
9.73630528 8.27890174 15.99013075
8.16627162 8.80426437 15.41831380
8.50954229 7.07367197 15.60362259
-1.50154333 14.45227666 15.94715692
9.37846362 14.14733240 16.63966483
-1.93255536 12.84787670 16.54370533
7.71719459 18.77785068 17.47351966
6.16698730 18.05925799 17.02231611
7.53440564 17.00944980 17.43224829
2.75631881 14.34993291 14.67259147
4.20160265 13.51402403 15.31569306
4.12120982 15.25387975 15.20987783
7.57625164 14.90043030 16.26046853
5.95688488 15.59593273 16.14975505
6.21174810 13.86343640 15.87883538
4.63441738 18.58526943 15.05139472
3.47336742 17.27820472 14.75598969
5.14295199 17.11460879 14.19380299
7.82028572 3.11205625 15.99290698
6.92383062 1.64318320 15.65630717
8.66334149 1.67873892 15.35220068
4.60911182 4.75695243 15.67203707
5.22670888 3.21991854 15.12148188
6.32189640 4.56928302 15.31551372
6.22754132 7.72727980 15.83200174
5.01032629 6.69763242 15.10174030
6.68201696 6.62442782 14.63833219
7.69161008 12.00983351 15.93050706
6.79526440 12.20880114 14.45118055
7.97923643 10.89077474 14.60081527
3.04816417 8.02764681 16.38339311
1.70651625 6.90021696 16.24547793
3.35312755 6.31432577 16.14916597
0.71735383 10.48888969 15.99010588
1.08658619 9.08633066 15.11295911
2.36547671 9.84398311 16.03143844
1.52602759 12.21414431 17.42003065
3.27427465 12.03253841 17.29823417
2.52675740 13.61323468 16.99331410
-0.31216663 13.40719783 13.68900996
-0.01436179 12.41664943 14.94977902
0.48120084 14.07840007 15.14607655
1.88962088 15.86685272 15.60917767
0.78849255 17.22098039 15.81185303
0.26460195 15.60785668 16.22688768
4.81787509 1.43070093 15.20810370
3.85503553 0.12891074 15.91527919
2.51666870 19.10538504 15.59761522
1.13335696 1.07566868 15.46014316
-1.35638649 19.18610672 14.24833468
2.53319973 1.49175293 14.67747500
2.34558077 4.64214494 16.19677426
1.33753383 3.26250176 15.86854209
3.08926191 3.14597091 15.66644730
11.76883647 3.81758774 16.17917663
10.54197798 2.54196379 16.36340411
-0.28165170 2.26525470 16.89288802
-0.25277788 7.68400393 16.18098119
10.81711574 6.68820679 16.55839878
-0.05516469 5.95125473 16.43613038
-1.04843922 11.15865913 15.92097042
9.88722157 10.41079248 15.62946481
-1.13397268 9.40838282 15.72713559
-2.51906371 17.93046647 15.14073844
9.49095779 16.36023846 15.89907769
-1.32177690 16.79370041 15.60382680
--------------------------------------------------------------------------------------------------------
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 4126960. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 31076. 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 1909
Maximum index for augmentation-charges 4745 (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 : 2812
total energy-change (2. order) : 0.1187475E+05 (-0.3891110E+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 = 498908.90726570
-Hartree energ DENC = -590046.69080464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.02728297
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = -0.03414634
eigenvalues EBANDS = -4995.52247146
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11874.74893535 eV
energy without entropy = 11874.78308169 energy(sigma->0) = 11874.76031746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3132
total energy-change (2. order) :-0.1064048E+05 (-0.1024150E+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 = 498908.90726570
-Hartree energ DENC = -590046.69080464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.02728297
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = -0.00363318
eigenvalues EBANDS = -15636.03206969
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1234.26985028 eV
energy without entropy = 1234.27348346 energy(sigma->0) = 1234.27106134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3422
total energy-change (2. order) :-0.2343052E+04 (-0.2295617E+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 = 498908.90726570
-Hartree energ DENC = -590046.69080464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.02728297
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.04801822
eigenvalues EBANDS = -17979.13528018
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1108.78170880 eV
energy without entropy = -1108.82972703 energy(sigma->0) = -1108.79771488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2340268E+03 (-0.2302184E+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 = 498908.90726570
-Hartree energ DENC = -590046.69080464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3289.02728297
PAW double counting = 85984.79816423 -100465.99103074
entropy T*S EENTRO = 0.08430263
eigenvalues EBANDS = -18213.19840133
atomic energy EATOM = 118427.16121518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1342.80854555 eV
energy without entropy = -1342.89284818 energy(sigma->0) = -1342.83664643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------