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 2023.10.09 11:31:40
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-04
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.22 1.11 0.73 1.18 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Ge_d 03Jul2007
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Al 04Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 = 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 Ge_d 03Jul2007 :
energy of atom 1 EATOM=-2596.2402
kinetic energy error for atom= 0.0173 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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 0.337 0.081 0.392- 131 2.09 68 2.43 67 2.49 6 2.64
2 0.334 0.041 0.174- 23 2.36 76 2.36 70 2.38 7 2.38
3 0.985 0.974 0.416- 98 1.99 49 2.50 152 2.60 6 2.75
4 0.895 0.853 0.283- 60 2.40 92 2.42 58 2.45 49 2.48
5 0.206 0.924 0.284- 73 2.39 58 2.44 76 2.46 6 2.56
6 0.160 0.010 0.352- 18 2.49 5 2.56 1 2.64 3 2.75
7 0.178 0.010 0.122- 2 2.38 56 2.38
8 0.799 0.700 0.399- 60 2.42 61 2.52 51 2.61 137 2.64
9 0.643 0.610 0.281- 93 2.39 15 2.43 63 2.44 51 2.47
10 0.772 0.729 0.174- 63 2.36 92 2.36 52 2.38 62 2.38
11 0.834 0.541 0.174- 63 2.36 88 2.36 17 2.38 35 2.38
12 0.551 0.540 0.430- 119 1.96 120 2.00 118 2.01 144 2.81
13 0.396 0.357 0.281- 96 2.41 66 2.41 20 2.45 53 2.46
14 0.709 0.416 0.283- 66 2.43 88 2.44 15 2.45 40 2.45
15 0.706 0.521 0.334- 61 2.40 9 2.43 14 2.45
16 0.593 0.297 0.420- 115 1.83 117 1.92 116 1.99 40 2.73 20 2.81
17 0.678 0.510 0.122- 11 2.38 64 2.38
18 0.147 0.101 0.286- 95 2.38 50 2.48 6 2.49 23 2.50
19 0.463 0.173 0.284- 68 2.38 90 2.39 20 2.46 23 2.50
20 0.435 0.268 0.342- 67 2.41 13 2.45 19 2.46 16 2.81
21 0.272 0.229 0.174- 23 2.36 96 2.36 54 2.38 22 2.38
22 0.428 0.260 0.122- 21 2.38 65 2.38
23 0.303 0.135 0.227- 2 2.36 21 2.36 18 2.50 19 2.50
24 0.521 0.980 0.284- 74 2.40 68 2.40 76 2.44 71 2.45
25 0.672 0.891 0.411- 114 1.79 97 1.80 74 2.48 49 2.77
26 0.709 0.916 0.174- 71 2.36 92 2.36 91 2.38 78 2.38
27 0.268 0.722 0.281- 83 2.35 73 2.36 81 2.44 79 2.45
28 0.589 0.796 0.283- 92 2.38 74 2.41 79 2.48 51 2.49
29 0.397 0.854 0.174- 76 2.36 79 2.36 78 2.38 77 2.38
30 0.459 0.666 0.174- 79 2.36 93 2.36 36 2.38 52 2.38
31 0.024 0.475 0.283- 86 2.40 84 2.42 88 2.45 32 2.46
32 0.981 0.574 0.334- 59 2.37 61 2.39 31 2.46
33 0.332 0.546 0.288- 53 2.46 81 2.49 84 2.50 93 2.52
34 0.194 0.422 0.403- 132 2.19 86 2.54 53 2.56
35 0.990 0.572 0.122- 11 2.38 82 2.38
36 0.303 0.635 0.122- 30 2.38 82 2.38
37 0.209 0.416 0.174- 84 2.36 96 2.36 94 2.38 42 2.38
38 0.914 0.328 0.388- 86 2.38 40 2.48 135 2.50 41 2.55
39 0.766 0.229 0.281- 90 2.35 46 2.42 40 2.45 44 2.46
40 0.739 0.322 0.341- 39 2.45 14 2.45 38 2.48 16 2.73
41 0.960 0.205 0.381- 101 1.89 95 2.43 46 2.49 38 2.55
42 0.053 0.385 0.122- 37 2.38 87 2.38
43 0.959 0.166 0.174- 44 2.36 50 2.36 48 2.38 54 2.38
44 0.928 0.260 0.227- 43 2.36 87 2.36 85 2.46 39 2.46
45 0.653 0.097 0.387- 113 1.93 68 2.37 134 2.43 46 2.43
46 0.811 0.134 0.332- 69 2.39 39 2.42 45 2.43 41 2.49
47 0.647 0.104 0.174- 71 2.36 90 2.36 48 2.38 70 2.38
48 0.803 0.135 0.122- 43 2.38 47 2.38
49 0.847 0.937 0.347- 4 2.48 3 2.50 69 2.52 25 2.77
50 0.990 0.072 0.227- 43 2.36 56 2.36 18 2.48 69 2.49
51 0.625 0.704 0.343- 75 2.44 9 2.47 28 2.49 8 2.61
52 0.615 0.697 0.122- 10 2.38 30 2.38
53 0.358 0.446 0.342- 13 2.46 33 2.46 34 2.56 144 2.57
54 0.115 0.197 0.122- 21 2.38 43 2.38
55 0.084 0.788 0.369- 126 1.61 73 2.29 60 2.29
56 0.022 0.979 0.174- 50 2.36 58 2.36 7 2.38 91 2.38
57 0.084 0.791 0.174- 58 2.36 83 2.36 77 2.38 62 2.38
58 0.053 0.885 0.227- 56 2.36 57 2.36 5 2.44 4 2.45
59 0.961 0.665 0.276- 83 2.31 60 2.32 63 2.34 32 2.37
60 0.919 0.751 0.331- 55 2.29 59 2.32 4 2.40 8 2.42
61 0.838 0.577 0.394- 32 2.39 15 2.40 136 2.50 8 2.52
62 0.928 0.760 0.122- 10 2.38 57 2.38
63 0.803 0.635 0.227- 59 2.34 11 2.36 10 2.36 9 2.44
64 0.522 0.479 0.174- 66 2.36 93 2.36 17 2.38 94 2.38
65 0.584 0.291 0.174- 66 2.36 90 2.36 89 2.38 22 2.38
66 0.553 0.385 0.227- 64 2.36 65 2.36 13 2.41 14 2.43
67 0.288 0.200 0.388- 130 1.71 95 2.41 20 2.41 1 2.49
68 0.493 0.078 0.336- 45 2.37 19 2.38 24 2.40 1 2.43
69 0.832 0.033 0.284- 46 2.39 71 2.41 50 2.49 49 2.52
70 0.490 0.072 0.122- 2 2.38 47 2.38
71 0.678 0.010 0.227- 26 2.36 47 2.36 69 2.41 24 2.45
72 0.392 0.825 0.383- 110 1.62 73 2.33 74 2.34 75 2.43
73 0.245 0.823 0.328- 55 2.29 72 2.33 27 2.36 5 2.39
74 0.541 0.885 0.339- 72 2.34 24 2.40 28 2.41 25 2.48
75 0.447 0.710 0.379- 81 2.34 138 2.36 72 2.43 51 2.44
76 0.365 0.947 0.227- 2 2.36 29 2.36 24 2.44 5 2.46
77 0.240 0.822 0.122- 29 2.38 57 2.38
78 0.553 0.885 0.122- 26 2.38 29 2.38
79 0.428 0.760 0.227- 29 2.36 30 2.36 27 2.45 28 2.48
80 0.221 0.615 0.438- 123 1.61 125 1.71 124 1.73 81 2.52
81 0.293 0.638 0.347- 75 2.34 27 2.44 33 2.49 80 2.52
82 0.147 0.604 0.174- 83 2.36 84 2.36 35 2.38 36 2.38
83 0.115 0.697 0.227- 59 2.31 27 2.35 57 2.36 82 2.36
84 0.178 0.510 0.227- 37 2.36 82 2.36 31 2.42 33 2.50
85 0.093 0.289 0.279- 96 2.30 86 2.31 95 2.34 44 2.46
86 0.059 0.378 0.333- 85 2.31 38 2.38 31 2.40 34 2.54
87 0.897 0.354 0.174- 44 2.36 88 2.36 42 2.38 89 2.38
88 0.865 0.447 0.227- 11 2.36 87 2.36 14 2.44 31 2.45
89 0.740 0.322 0.122- 65 2.38 87 2.38
90 0.615 0.197 0.227- 39 2.35 47 2.36 65 2.36 19 2.39
91 0.865 0.947 0.122- 26 2.38 56 2.38
92 0.740 0.822 0.227- 10 2.36 26 2.36 28 2.38 4 2.42
93 0.490 0.572 0.227- 30 2.36 64 2.36 9 2.39 33 2.52
94 0.365 0.447 0.122- 37 2.38 64 2.38
95 0.129 0.202 0.336- 85 2.34 18 2.38 67 2.41 41 2.43
96 0.240 0.322 0.227- 85 2.30 37 2.36 21 2.36 13 2.41
97 0.648 0.812 0.447- 139 1.78 25 1.80
98 0.891 0.034 0.450- 134 1.81 154 1.83 3 1.99
99 0.783 0.122 0.488- 141 1.84 154 1.86 134 1.86
100 0.872 0.269 0.508- 155 1.87 135 1.88 141 1.91
101 0.990 0.172 0.448- 146 1.77 154 1.84 41 1.89
102 0.788 0.431 0.485- 136 1.81 135 1.83 143 1.83
103 0.971 0.535 0.512- 156 1.84 136 1.85 148 1.86
104 0.995 0.393 0.498- 155 1.88 148 1.90 135 1.93
105 0.813 0.598 0.525- 145 1.77 156 1.83 136 1.90
106 0.898 0.826 0.514- 137 1.71 157 1.71
107 0.986 0.703 0.509- 150 1.83 156 1.86 137 1.97
108 0.032 0.957 0.544- 157 1.70 152 1.71
109 0.457 0.737 0.508- 138 1.78 149 1.84 139 2.02
110 0.362 0.856 0.438- 72 1.62 140 1.75
111 0.714 0.713 0.517- 145 1.82 137 1.89 139 1.97
112 0.408 0.945 0.525- 140 1.73 151 1.75
113 0.640 0.174 0.432- 142 1.85 45 1.93 141 1.94
114 0.681 0.955 0.462- 134 1.73 25 1.79
115 0.482 0.245 0.455- 142 1.76 16 1.83
116 0.557 0.386 0.445- 144 1.83 143 1.85 16 1.99
117 0.707 0.297 0.469- 141 1.88 16 1.92 135 1.96
118 0.431 0.483 0.471- 144 1.79 147 1.84 12 2.01
119 0.559 0.620 0.476- 138 1.76 145 1.78 12 1.96
120 0.660 0.523 0.483- 143 1.88 145 1.96 12 2.00 136 2.18
121 0.121 0.265 0.507- 153 1.84 146 1.84 155 1.85
122 0.203 0.481 0.523- 147 1.73 148 1.74
123 0.124 0.551 0.443- 80 1.61 148 1.89
124 0.208 0.688 0.475- 80 1.73 150 1.83 149 2.08
125 0.333 0.599 0.471- 80 1.71 138 1.83 147 1.89
126 0.082 0.792 0.431- 55 1.61 150 1.73
127 0.234 0.970 0.484- 152 1.78 140 1.88 151 1.92
128 0.230 0.808 0.516- 150 1.85 149 1.86 140 1.88
129 0.108 0.091 0.492- 146 1.75 152 1.77
130 0.250 0.213 0.450- 67 1.71 146 1.80 153 1.89
131 0.414 0.088 0.464- 142 1.83 151 1.89 1 2.09
132 0.296 0.356 0.442- 144 1.76 153 1.77 34 2.19
133 0.417 0.549 0.565- 215 0.97 147 1.74
134 0.747 0.039 0.451- 114 1.73 98 1.81 99 1.86 45 2.43 154 2.66
135 0.851 0.353 0.476- 102 1.83 100 1.88 104 1.93 117 1.96 38 2.50 155 2.70
136 0.835 0.523 0.482- 102 1.81 103 1.85 105 1.90 120 2.18 61 2.50 156 2.71
137 0.856 0.744 0.492- 106 1.71 111 1.89 107 1.97 8 2.64
138 0.451 0.667 0.464- 119 1.76 109 1.78 125 1.83 75 2.36
139 0.614 0.782 0.511- 97 1.78 158 1.94 111 1.97 109 2.02
140 0.306 0.893 0.491- 112 1.73 110 1.75 127 1.88 128 1.88 151 2.61
141 0.746 0.209 0.484- 99 1.84 117 1.88 100 1.91 113 1.94
142 0.518 0.164 0.473- 115 1.76 131 1.83 113 1.85 159 2.03
143 0.643 0.427 0.498- 102 1.83 116 1.85 120 1.88 160 1.95
144 0.423 0.408 0.430- 132 1.76 118 1.79 116 1.83 53 2.57 12 2.81
145 0.686 0.620 0.506- 105 1.77 119 1.78 111 1.82 120 1.96
146 0.120 0.179 0.477- 129 1.75 101 1.77 130 1.80 121 1.84 154 2.63 153 2.68
147 0.336 0.520 0.513- 122 1.73 133 1.74 118 1.84 125 1.89
148 0.078 0.483 0.494- 122 1.74 103 1.86 123 1.89 104 1.90
149 0.317 0.740 0.528- 109 1.84 128 1.86 162 1.95 124 2.08 150 2.77
150 0.115 0.750 0.486- 126 1.73 107 1.83 124 1.83 128 1.85 149 2.77
151 0.359 0.024 0.515- 112 1.75 131 1.89 127 1.92 163 1.97 140 2.61
152 0.109 0.000 0.496- 108 1.71 129 1.77 127 1.78 3 2.60
153 0.265 0.294 0.492- 132 1.77 121 1.84 130 1.89 164 1.94 146 2.68
154 0.926 0.107 0.494- 98 1.83 101 1.84 99 1.86 165 1.97 146 2.63 134 2.66
155 0.010 0.309 0.532- 121 1.85 100 1.87 104 1.88 166 1.95 135 2.70
156 0.956 0.618 0.543- 105 1.83 103 1.84 107 1.86 167 1.95 136 2.71
157 0.940 0.887 0.560- 108 1.70 106 1.71 168 1.95
158 0.615 0.842 0.570- 175 1.10 174 1.10 173 1.10 139 1.94
159 0.592 0.169 0.543- 178 1.10 177 1.10 176 1.12 142 2.03
160 0.607 0.408 0.570- 180 1.10 181 1.10 179 1.10 143 1.95
161 0.599 0.628 0.832- 184 1.10 183 1.10 182 1.10 171 1.53
162 0.293 0.705 0.598- 187 1.10 185 1.10 186 1.10 149 1.95
163 0.326 0.078 0.575- 188 1.10 190 1.10 189 1.10 151 1.97
164 0.347 0.301 0.556- 193 1.10 192 1.10 191 1.10 153 1.94
165 0.952 0.120 0.568- 195 1.10 194 1.10 196 1.10 154 1.97
166 0.023 0.320 0.606- 198 1.10 197 1.10 199 1.10 155 1.95
167 0.996 0.623 0.616- 200 1.10 202 1.10 201 1.10 156 1.95
168 0.897 0.875 0.632- 204 1.10 203 1.10 205 1.10 157 1.95
169 0.460 0.517 0.848- 209 1.11 172 1.53 170 1.53 171 1.54
170 0.521 0.468 0.817- 206 1.10 208 1.10 207 1.10 169 1.53
171 0.481 0.592 0.827- 211 1.10 210 1.11 161 1.53 169 1.54
172 0.338 0.489 0.848- 213 1.10 212 1.10 214 1.10 169 1.53
173 0.558 0.879 0.563- 158 1.10
174 0.591 0.813 0.606- 158 1.10
175 0.695 0.873 0.577- 158 1.10
176 0.669 0.204 0.555- 159 1.12
177 0.533 0.192 0.567- 159 1.10
178 0.600 0.118 0.559- 159 1.10
179 0.672 0.437 0.594- 160 1.10
180 0.530 0.424 0.582- 160 1.10
181 0.604 0.353 0.580- 160 1.10
182 0.626 0.629 0.872- 161 1.10
183 0.607 0.682 0.819- 161 1.10
184 0.655 0.602 0.809- 161 1.10
185 0.349 0.669 0.607- 162 1.10
186 0.309 0.749 0.625- 162 1.10
187 0.210 0.679 0.605- 162 1.10
188 0.313 0.132 0.567- 163 1.10
189 0.253 0.052 0.595- 163 1.10
190 0.392 0.081 0.604- 163 1.10
191 0.329 0.346 0.578- 164 1.10
192 0.323 0.255 0.579- 164 1.10
193 0.435 0.307 0.550- 164 1.10
194 0.028 0.154 0.580- 165 1.10
195 0.885 0.141 0.587- 165 1.10
196 0.958 0.069 0.585- 165 1.10
197 0.955 0.343 0.622- 166 1.10
198 0.023 0.270 0.626- 166 1.10
199 0.098 0.354 0.616- 166 1.10
200 0.014 0.676 0.631- 167 1.10
201 0.927 0.595 0.638- 167 1.10
202 0.066 0.596 0.624- 167 1.10
203 0.874 0.923 0.647- 168 1.10
204 0.829 0.832 0.639- 168 1.10
205 0.967 0.864 0.655- 168 1.10
206 0.610 0.485 0.818- 170 1.10
207 0.496 0.466 0.776- 170 1.10
208 0.505 0.415 0.833- 170 1.10
209 0.489 0.518 0.888- 169 1.11
210 0.455 0.592 0.787- 171 1.11
211 0.428 0.622 0.848- 171 1.10
212 0.293 0.522 0.871- 172 1.10
213 0.321 0.436 0.864- 172 1.10
214 0.304 0.487 0.809- 172 1.10
215 0.384 0.550 0.599- 133 0.97
LATTYP: Found a simple monoclinic cell.
ALAT = 12.4714000000
B/A-ratio = 2.0847699537
C/A-ratio = 1.5611639435
COS(beta) = -0.1565930564
Lattice vectors:
A1 = ( 12.4714000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, -26.0000000000)
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 : 6235.3546
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 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
12.471400000 19.469900005 26.000000000 0.081185022 0.052002881 0.038461538
position of ions in fractional coordinates (direct lattice)
0.337463830 0.080665090 0.392050500
0.334176190 0.041067140 0.174306440
0.984653070 0.973578150 0.416196140
0.895061500 0.852934320 0.282972340
0.206348870 0.924387580 0.283575780
0.159756130 0.009589230 0.351927730
0.177926190 0.009817140 0.121724870
0.799109340 0.700338150 0.398790400
0.642717030 0.609653250 0.281462420
0.771676190 0.728567140 0.174306440
0.834176190 0.541067140 0.174306440
0.550875570 0.539914190 0.430250320
0.395756340 0.356871750 0.281235870
0.708652530 0.415920510 0.282944600
0.706201550 0.521256370 0.334409190
0.593178480 0.296631150 0.419522610
0.677926190 0.509817140 0.121724870
0.146635170 0.100868550 0.286414020
0.463356950 0.172826550 0.283529230
0.435474030 0.267859920 0.341962020
0.271676190 0.228567140 0.174306440
0.427926190 0.259817140 0.121724870
0.302926190 0.134817140 0.226888020
0.520680030 0.980457150 0.283582590
0.672102500 0.891481440 0.411394800
0.709176190 0.916067140 0.174306440
0.267646950 0.722451610 0.280668970
0.588525960 0.796309730 0.282648310
0.396676190 0.853567140 0.174306440
0.459176190 0.666067140 0.174306440
0.023959110 0.475410760 0.283072370
0.981164620 0.574372050 0.333893890
0.331742430 0.545584600 0.287587510
0.194402350 0.422378330 0.402990530
0.990426190 0.572317140 0.121724870
0.302926190 0.634817140 0.121724870
0.209176190 0.416067140 0.174306440
0.914439630 0.327762530 0.387939260
0.765595160 0.229255100 0.280954210
0.739454990 0.321723910 0.341211020
0.960418680 0.205122850 0.381304330
0.052926190 0.384817140 0.121724870
0.959176190 0.166067140 0.174306440
0.927926190 0.259817140 0.226888020
0.653269410 0.097463360 0.386622980
0.810676420 0.134143160 0.332214360
0.646676190 0.103567140 0.174306440
0.802926190 0.134817140 0.121724870
0.846938870 0.937060980 0.347445600
0.990426190 0.072317140 0.226888020
0.625307580 0.703655490 0.343309970
0.615426190 0.697317140 0.121724870
0.357747260 0.446387420 0.342322060
0.115426190 0.197317140 0.121724870
0.083736980 0.788264680 0.368791790
0.021676190 0.978567140 0.174306440
0.084176190 0.791067140 0.174306440
0.052926190 0.884817140 0.226888020
0.960737930 0.665154920 0.275709540
0.918832100 0.750816440 0.330879530
0.838055320 0.577328190 0.394460900
0.927926190 0.759817140 0.121724870
0.802926190 0.634817140 0.226888020
0.521676190 0.478567140 0.174306440
0.584176190 0.291067140 0.174306440
0.552926190 0.384817140 0.226888020
0.287870110 0.199730760 0.388046700
0.492724510 0.077584360 0.336315230
0.831946790 0.032778570 0.283792370
0.490426190 0.072317140 0.121724870
0.677926190 0.009817140 0.226888020
0.391555000 0.824746070 0.383041630
0.244947490 0.823088140 0.327505130
0.541396590 0.884865440 0.339161470
0.446523290 0.710347600 0.378910910
0.365426190 0.947317140 0.226888020
0.240426190 0.822317140 0.121724870
0.552926190 0.884817140 0.121724870
0.427926190 0.759817140 0.226888020
0.220813440 0.615379530 0.437607530
0.292685550 0.638065650 0.347439460
0.146676190 0.603567140 0.174306440
0.115426190 0.697317140 0.226888020
0.177926190 0.509817140 0.226888020
0.092642310 0.289260470 0.279223460
0.058840070 0.377530960 0.333139200
0.896676190 0.353567140 0.174306440
0.865426190 0.447317140 0.226888020
0.740426190 0.322317140 0.121724870
0.615426190 0.197317140 0.226888020
0.865426190 0.947317140 0.121724870
0.740426190 0.822317140 0.226888020
0.490426190 0.572317140 0.226888020
0.365426190 0.447317140 0.121724870
0.129079170 0.201902830 0.335508340
0.240426190 0.322317140 0.226888020
0.648338620 0.811671400 0.447184000
0.891071400 0.034259730 0.449791220
0.783124210 0.121541060 0.487773620
0.872157910 0.269371170 0.508036920
0.990096100 0.172424870 0.447593190
0.787571660 0.430644800 0.485429270
0.971000820 0.534964580 0.511801500
0.995220480 0.392698870 0.498379230
0.813369400 0.598352590 0.524943510
0.898279570 0.826482980 0.513509080
0.986278370 0.702878500 0.508732770
0.031647200 0.957494640 0.543973690
0.456990430 0.736685840 0.507969870
0.362096790 0.856070670 0.438015380
0.713747630 0.713198930 0.517318880
0.407849270 0.945338670 0.524805280
0.640175110 0.174267990 0.431770450
0.680926490 0.954789140 0.461565980
0.482475570 0.244884610 0.455104780
0.556603580 0.386216010 0.445213640
0.707322210 0.296622870 0.468922370
0.430978820 0.482920120 0.470753550
0.558602100 0.620381170 0.475864920
0.660336050 0.522904540 0.482965680
0.120763560 0.264903630 0.506517330
0.203178870 0.481118110 0.523075740
0.124189890 0.550583360 0.442850690
0.208498020 0.687604040 0.474906270
0.332747540 0.598548540 0.470730900
0.081637600 0.791869170 0.430696540
0.233638390 0.969691990 0.484231660
0.229912040 0.808206750 0.516084000
0.108423660 0.090811490 0.491810480
0.250388570 0.213359130 0.450190950
0.414350020 0.087712540 0.463530760
0.295897190 0.356373900 0.442484450
0.416594350 0.549328360 0.565217730
0.747078350 0.038834210 0.451132740
0.850876600 0.353022350 0.476276740
0.834986680 0.523224800 0.481745000
0.855572730 0.743677130 0.492441460
0.450888590 0.666823730 0.463522680
0.614223220 0.781578330 0.510566540
0.306259820 0.892703380 0.491256700
0.746248460 0.209239360 0.483641560
0.517621740 0.164069530 0.473186910
0.642526250 0.427229690 0.498158650
0.422688150 0.407907540 0.430166210
0.686016300 0.619889840 0.506435770
0.119736480 0.179191120 0.476809770
0.335861790 0.519851530 0.512786450
0.077927860 0.482999230 0.493838130
0.316710220 0.740432480 0.527873450
0.115458190 0.750121520 0.485654390
0.358637810 0.023776200 0.515172680
0.109016070 0.000145010 0.496094060
0.264742070 0.294036510 0.491821290
0.926356830 0.107304020 0.493922900
0.010128310 0.308630170 0.531536910
0.956417650 0.618016300 0.543086570
0.940350260 0.886647210 0.560268530
0.615367910 0.842054520 0.570087700
0.591988710 0.169325550 0.542932140
0.607427500 0.407654810 0.570136090
0.598630180 0.628099740 0.832025780
0.293115370 0.705177130 0.597624330
0.326015200 0.078316300 0.575466680
0.347048780 0.301192000 0.555619730
0.952301130 0.120456830 0.568406940
0.022688600 0.319825180 0.606045390
0.995738740 0.622560880 0.615714590
0.897094640 0.874709300 0.632157820
0.459577620 0.516709350 0.847676760
0.521121110 0.467931270 0.817199870
0.481134150 0.591776110 0.827301010
0.337609420 0.489151120 0.847935710
0.557783190 0.878701000 0.563066150
0.591378420 0.813387890 0.605852830
0.695479320 0.873382400 0.576773140
0.668501960 0.203559340 0.555194180
0.533449870 0.192089310 0.566955520
0.600000110 0.118109110 0.558945580
0.671776520 0.437353810 0.594024570
0.530265650 0.423661830 0.581788770
0.604016830 0.352538840 0.580468080
0.626493310 0.628736060 0.872255910
0.607110810 0.682427290 0.818949420
0.654674700 0.602310700 0.808949640
0.349496200 0.668892040 0.606985400
0.309091550 0.749257700 0.624631410
0.210022900 0.678966030 0.605217260
0.312938720 0.131786500 0.567059650
0.252507910 0.052256460 0.595254480
0.392235140 0.081421410 0.603865850
0.328987960 0.345680760 0.578478400
0.322601080 0.254539180 0.579443840
0.435146150 0.307372500 0.550062670
0.028040360 0.154087300 0.579699210
0.884833380 0.140849020 0.587300620
0.958321610 0.069171290 0.585221450
0.955289020 0.343493970 0.622087320
0.023260290 0.270189710 0.626249290
0.098450540 0.354288620 0.616293900
0.013826460 0.675715950 0.631166880
0.927004440 0.595016330 0.638102280
0.065600800 0.596199950 0.624178610
0.873891930 0.923050310 0.647443200
0.829113130 0.832390790 0.638587770
0.966500140 0.864012360 0.655457610
0.609516240 0.484616560 0.818371900
0.495788870 0.465791100 0.776492090
0.504519080 0.414618130 0.832515630
0.488637210 0.517845100 0.887936430
0.455210160 0.591538270 0.786607410
0.427868340 0.622478510 0.848211740
0.292626100 0.522496300 0.871070380
0.320541220 0.436141370 0.863790740
0.304449900 0.487345430 0.808544790
0.383797370 0.550126870 0.598911360
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
----------------------------------------------------------------------------------------
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 0.038461538 0.000000000 0.000000000 1.000000000
Length of vectors
0.040592511 0.052002881 0.038461538
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= 792
number of dos NEDOS = 301 number of ions NIONS = 215
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 786432
max r-space proj IRMAX = 2031 max aug-charges IRDMAX= 5108
dimension x,y,z NGX = 64 NGY = 96 NGZ = 128
dimension x,y,z NGXF= 128 NGYF= 192 NGZF= 256
support grid NGXF= 128 NGYF= 192 NGZF= 256
ions per type = 54 42 37 24 15 43
NGX,Y,Z is equivalent to a cutoff of 8.53, 8.20, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.06, 16.39, 16.37 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 42.40*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-03 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.355E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 72.61 28.09 16.00 26.98 12.01 1.00
Ionic Valenz
ZVAL = 14.00 4.00 6.00 3.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.22 1.11 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 = 1321.0000 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 = 0.32E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 29.00 195.71
Fermi-wavevector in a.u.,A,eV,Ry = 0.975938 1.844255 12.958926 0.952454
Thomas-Fermi vector in A = 2.106517
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 131
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 : 6235.35
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 26.000000000 0.000000000 0.000000000 0.038461538
length of vectors
12.471400000 19.469900005 26.000000000 0.081185022 0.052002881 0.038461538
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)
0.33746383 0.08066509 0.39205050
0.33417619 0.04106714 0.17430644
0.98465307 0.97357815 0.41619614
0.89506150 0.85293432 0.28297234
0.20634887 0.92438758 0.28357578
0.15975613 0.00958923 0.35192773
0.17792619 0.00981714 0.12172487
0.79910934 0.70033815 0.39879040
0.64271703 0.60965325 0.28146242
0.77167619 0.72856714 0.17430644
0.83417619 0.54106714 0.17430644
0.55087557 0.53991419 0.43025032
0.39575634 0.35687175 0.28123587
0.70865253 0.41592051 0.28294460
0.70620155 0.52125637 0.33440919
0.59317848 0.29663115 0.41952261
0.67792619 0.50981714 0.12172487
0.14663517 0.10086855 0.28641402
0.46335695 0.17282655 0.28352923
0.43547403 0.26785992 0.34196202
0.27167619 0.22856714 0.17430644
0.42792619 0.25981714 0.12172487
0.30292619 0.13481714 0.22688802
0.52068003 0.98045715 0.28358259
0.67210250 0.89148144 0.41139480
0.70917619 0.91606714 0.17430644
0.26764695 0.72245161 0.28066897
0.58852596 0.79630973 0.28264831
0.39667619 0.85356714 0.17430644
0.45917619 0.66606714 0.17430644
0.02395911 0.47541076 0.28307237
0.98116462 0.57437205 0.33389389
0.33174243 0.54558460 0.28758751
0.19440235 0.42237833 0.40299053
0.99042619 0.57231714 0.12172487
0.30292619 0.63481714 0.12172487
0.20917619 0.41606714 0.17430644
0.91443963 0.32776253 0.38793926
0.76559516 0.22925510 0.28095421
0.73945499 0.32172391 0.34121102
0.96041868 0.20512285 0.38130433
0.05292619 0.38481714 0.12172487
0.95917619 0.16606714 0.17430644
0.92792619 0.25981714 0.22688802
0.65326941 0.09746336 0.38662298
0.81067642 0.13414316 0.33221436
0.64667619 0.10356714 0.17430644
0.80292619 0.13481714 0.12172487
0.84693887 0.93706098 0.34744560
0.99042619 0.07231714 0.22688802
0.62530758 0.70365549 0.34330997
0.61542619 0.69731714 0.12172487
0.35774726 0.44638742 0.34232206
0.11542619 0.19731714 0.12172487
0.08373698 0.78826468 0.36879179
0.02167619 0.97856714 0.17430644
0.08417619 0.79106714 0.17430644
0.05292619 0.88481714 0.22688802
0.96073793 0.66515492 0.27570954
0.91883210 0.75081644 0.33087953
0.83805532 0.57732819 0.39446090
0.92792619 0.75981714 0.12172487
0.80292619 0.63481714 0.22688802
0.52167619 0.47856714 0.17430644
0.58417619 0.29106714 0.17430644
0.55292619 0.38481714 0.22688802
0.28787011 0.19973076 0.38804670
0.49272451 0.07758436 0.33631523
0.83194679 0.03277857 0.28379237
0.49042619 0.07231714 0.12172487
0.67792619 0.00981714 0.22688802
0.39155500 0.82474607 0.38304163
0.24494749 0.82308814 0.32750513
0.54139659 0.88486544 0.33916147
0.44652329 0.71034760 0.37891091
0.36542619 0.94731714 0.22688802
0.24042619 0.82231714 0.12172487
0.55292619 0.88481714 0.12172487
0.42792619 0.75981714 0.22688802
0.22081344 0.61537953 0.43760753
0.29268555 0.63806565 0.34743946
0.14667619 0.60356714 0.17430644
0.11542619 0.69731714 0.22688802
0.17792619 0.50981714 0.22688802
0.09264231 0.28926047 0.27922346
0.05884007 0.37753096 0.33313920
0.89667619 0.35356714 0.17430644
0.86542619 0.44731714 0.22688802
0.74042619 0.32231714 0.12172487
0.61542619 0.19731714 0.22688802
0.86542619 0.94731714 0.12172487
0.74042619 0.82231714 0.22688802
0.49042619 0.57231714 0.22688802
0.36542619 0.44731714 0.12172487
0.12907917 0.20190283 0.33550834
0.24042619 0.32231714 0.22688802
0.64833862 0.81167140 0.44718400
0.89107140 0.03425973 0.44979122
0.78312421 0.12154106 0.48777362
0.87215791 0.26937117 0.50803692
0.99009610 0.17242487 0.44759319
0.78757166 0.43064480 0.48542927
0.97100082 0.53496458 0.51180150
0.99522048 0.39269887 0.49837923
0.81336940 0.59835259 0.52494351
0.89827957 0.82648298 0.51350908
0.98627837 0.70287850 0.50873277
0.03164720 0.95749464 0.54397369
0.45699043 0.73668584 0.50796987
0.36209679 0.85607067 0.43801538
0.71374763 0.71319893 0.51731888
0.40784927 0.94533867 0.52480528
0.64017511 0.17426799 0.43177045
0.68092649 0.95478914 0.46156598
0.48247557 0.24488461 0.45510478
0.55660358 0.38621601 0.44521364
0.70732221 0.29662287 0.46892237
0.43097882 0.48292012 0.47075355
0.55860210 0.62038117 0.47586492
0.66033605 0.52290454 0.48296568
0.12076356 0.26490363 0.50651733
0.20317887 0.48111811 0.52307574
0.12418989 0.55058336 0.44285069
0.20849802 0.68760404 0.47490627
0.33274754 0.59854854 0.47073090
0.08163760 0.79186917 0.43069654
0.23363839 0.96969199 0.48423166
0.22991204 0.80820675 0.51608400
0.10842366 0.09081149 0.49181048
0.25038857 0.21335913 0.45019095
0.41435002 0.08771254 0.46353076
0.29589719 0.35637390 0.44248445
0.41659435 0.54932836 0.56521773
0.74707835 0.03883421 0.45113274
0.85087660 0.35302235 0.47627674
0.83498668 0.52322480 0.48174500
0.85557273 0.74367713 0.49244146
0.45088859 0.66682373 0.46352268
0.61422322 0.78157833 0.51056654
0.30625982 0.89270338 0.49125670
0.74624846 0.20923936 0.48364156
0.51762174 0.16406953 0.47318691
0.64252625 0.42722969 0.49815865
0.42268815 0.40790754 0.43016621
0.68601630 0.61988984 0.50643577
0.11973648 0.17919112 0.47680977
0.33586179 0.51985153 0.51278645
0.07792786 0.48299923 0.49383813
0.31671022 0.74043248 0.52787345
0.11545819 0.75012152 0.48565439
0.35863781 0.02377620 0.51517268
0.10901607 0.00014501 0.49609406
0.26474207 0.29403651 0.49182129
0.92635683 0.10730402 0.49392290
0.01012831 0.30863017 0.53153691
0.95641765 0.61801630 0.54308657
0.94035026 0.88664721 0.56026853
0.61536791 0.84205452 0.57008770
0.59198871 0.16932555 0.54293214
0.60742750 0.40765481 0.57013609
0.59863018 0.62809974 0.83202578
0.29311537 0.70517713 0.59762433
0.32601520 0.07831630 0.57546668
0.34704878 0.30119200 0.55561973
0.95230113 0.12045683 0.56840694
0.02268860 0.31982518 0.60604539
0.99573874 0.62256088 0.61571459
0.89709464 0.87470930 0.63215782
0.45957762 0.51670935 0.84767676
0.52112111 0.46793127 0.81719987
0.48113415 0.59177611 0.82730101
0.33760942 0.48915112 0.84793571
0.55778319 0.87870100 0.56306615
0.59137842 0.81338789 0.60585283
0.69547932 0.87338240 0.57677314
0.66850196 0.20355934 0.55519418
0.53344987 0.19208931 0.56695552
0.60000011 0.11810911 0.55894558
0.67177652 0.43735381 0.59402457
0.53026565 0.42366183 0.58178877
0.60401683 0.35253884 0.58046808
0.62649331 0.62873606 0.87225591
0.60711081 0.68242729 0.81894942
0.65467470 0.60231070 0.80894964
0.34949620 0.66889204 0.60698540
0.30909155 0.74925770 0.62463141
0.21002290 0.67896603 0.60521726
0.31293872 0.13178650 0.56705965
0.25250791 0.05225646 0.59525448
0.39223514 0.08142141 0.60386585
0.32898796 0.34568076 0.57847840
0.32260108 0.25453918 0.57944384
0.43514615 0.30737250 0.55006267
0.02804036 0.15408730 0.57969921
0.88483338 0.14084902 0.58730062
0.95832161 0.06917129 0.58522145
0.95528902 0.34349397 0.62208732
0.02326029 0.27018971 0.62624929
0.09845054 0.35428862 0.61629390
0.01382646 0.67571595 0.63116688
0.92700444 0.59501633 0.63810228
0.06560080 0.59619995 0.62417861
0.87389193 0.92305031 0.64744320
0.82911313 0.83239079 0.63858777
0.96650014 0.86401236 0.65545761
0.60951624 0.48461656 0.81837190
0.49578887 0.46579110 0.77649209
0.50451908 0.41461813 0.83251563
0.48863721 0.51784510 0.88793643
0.45521016 0.59153827 0.78660741
0.42786834 0.62247851 0.84821174
0.29262610 0.52249630 0.87107038
0.32054122 0.43614137 0.86379074
0.30444990 0.48734543 0.80854479
0.38379737 0.55012687 0.59891136
position of ions in cartesian coordinates (Angst):
3.96271056 1.55116580 10.19331300
4.04243734 0.78970894 4.53196744
9.31170743 18.72161957 10.82109964
8.56220021 16.40167444 7.35728084
-0.24486084 17.77569947 7.37297028
1.96314646 0.18439805 9.15012098
2.18905769 0.18878070 3.16484662
7.83078545 13.46729527 10.36855040
6.15683916 11.72345149 7.31802292
7.40258967 14.01013039 4.53196744
8.75371176 10.40456090 4.53196744
5.22407158 10.38239002 11.18650832
3.84758677 6.86253809 7.31213262
7.56980944 7.99802826 7.35655960
7.21808893 10.02360566 8.69463894
6.49338187 5.70412919 10.90758786
6.90033211 9.80363266 3.16484662
1.52121266 1.93967235 7.44676452
5.25178744 3.32340339 7.37175998
4.61430579 5.15086695 8.89101252
2.69131525 4.39527843 4.53196744
4.54469490 4.99620668 3.16484662
3.36687629 2.59249369 5.89908852
3.50434102 18.85390070 7.37314734
5.66406490 17.14292414 10.69626480
6.05146758 17.61569987 4.53196744
1.13528475 13.89253056 7.29739322
4.91191282 15.31280034 7.34885606
2.34470828 16.41384338 4.53196744
3.69583037 12.80827389 4.53196744
-1.15065300 9.14200816 7.35988162
10.48532156 11.04500446 8.68124114
2.47388631 10.49143032 7.47727526
1.13670081 8.12221023 10.47775378
10.60709142 11.00548915 3.16484662
1.84245072 12.20734565 3.16484662
1.34019316 8.00084791 4.53196744
10.40504324 6.30277641 10.08642076
8.84907880 4.40850770 7.30480946
8.24115065 6.18665553 8.87148652
11.35237649 3.94445167 9.91391258
-0.51318649 7.39991967 3.16484662
11.45595595 3.19342193 4.53196744
10.78039490 4.99620668 5.89908852
7.85003284 1.87419156 10.05219748
9.70128738 2.57953325 8.63757336
7.74919664 1.99156544 4.53196744
9.60257629 2.59249369 3.16484662
7.70555398 18.01940520 9.03358560
12.13151699 1.39063719 5.89908852
5.65312010 13.53108673 8.92605922
5.54921002 13.40920214 3.16484662
3.10064038 8.58389792 8.90037356
0.83793560 3.79435018 3.16484662
-1.35898430 15.15809641 9.58858654
-2.71317311 18.81755637 4.53196744
-1.36205102 15.21198688 4.53196744
-2.03761207 17.01477163 5.89908852
9.95378868 12.79073217 7.16844804
9.16999509 14.43797784 8.60286778
8.69153540 11.10185016 10.25598340
9.25596932 14.61105864 3.16484662
8.07815072 12.20734565 5.89908852
5.04695246 9.20270441 4.53196744
6.39807455 5.59713492 4.53196744
5.72251351 7.39991967 5.89908852
2.98119393 3.84076338 10.08921420
5.90842129 1.49192427 8.74419598
10.27560422 0.63032220 7.37860162
5.89581699 1.39063719 3.16484662
8.42475769 0.18878070 5.89908852
2.36871102 15.85962274 9.95908238
0.54536490 15.82774123 8.51513338
4.05415042 17.01570042 8.81819822
3.40302646 13.65977403 9.85168366
1.66914723 18.21662812 5.89908852
0.49132863 15.81291513 3.16484662
4.19808793 17.01477163 3.16484662
3.02026932 14.61105864 5.89908852
0.87765215 11.83356616 11.37779578
1.70483138 12.26981353 9.03342596
-0.01092893 11.60641740 4.53196744
-0.68648998 13.40920214 5.89908852
0.66463211 9.80363266 5.89908852
0.27346719 5.56239319 7.25980996
-0.41721765 7.25980858 8.66161920
10.10483385 6.79899142 4.53196744
9.42927281 8.60177616 5.89908852
8.25145420 6.19806317 3.16484662
7.07363560 3.79435018 5.89908852
7.90484723 18.21662812 3.16484662
6.72702863 15.81291513 5.89908852
4.37139142 11.00548915 5.89908852
3.19357281 8.60177616 3.16484662
0.99422629 3.88253164 8.72321684
2.01575420 6.19806317 5.89908852
5.61102498 15.60820070 11.62678400
11.00845504 0.65880446 11.69457172
9.39609467 2.33719860 12.68211412
10.05575756 5.17992784 13.20895992
11.82218674 3.31567920 11.63742294
8.50914931 8.28117200 12.62116102
10.47871225 10.28721048 13.30683900
11.21451229 7.55148300 12.95785998
8.31956715 11.50614315 13.64853126
8.68298025 15.89302300 13.35123608
10.15730014 13.51614545 13.22705202
-2.52457374 18.41233843 14.14331594
3.45326498 14.16625059 13.20721662
1.90582186 16.46198552 11.38839988
6.72699481 13.71460426 13.45029088
2.20425449 18.17858273 13.64493728
7.45256271 3.35112185 11.22603170
5.58109666 18.36031247 12.00071548
5.27052910 4.70905854 11.83272428
5.76411076 7.42681952 11.57555464
7.91693923 5.70396997 12.19198162
3.90255769 9.28641092 12.23959230
5.07510039 11.92974622 12.37248792
6.64105691 10.05529948 12.55710768
0.69843893 5.09401837 13.16945058
1.06706746 9.25175881 13.59996924
-0.12982492 10.58755500 11.51411794
0.50385984 13.22242210 12.34756302
2.32494227 11.50991121 12.23900340
-1.39615606 15.22740968 11.19811004
-0.04264872 18.64688986 12.59002316
0.40322294 15.54157651 13.41818400
1.07532412 1.74627807 12.78707248
2.47219578 4.10283290 11.70496470
4.90010236 1.68668617 12.05179976
2.60372124 6.85296458 11.50459570
3.52069437 10.56342172 14.69566098
9.19871321 0.74677036 11.72945124
9.53530983 6.78851527 12.38319524
8.81821835 10.06145799 12.52537000
8.40282887 14.30069102 12.80347796
3.59016567 12.82282289 12.05158968
5.27730748 15.02951988 13.27473004
1.09776899 17.16642169 12.77267420
8.66882338 4.02361094 12.57468056
5.95524419 3.15500848 12.30285966
6.71064214 8.21550044 12.95212490
4.02786362 7.84394122 11.18432146
6.66563183 11.92029809 13.16733002
0.94695448 3.44579218 12.39705402
2.60371679 9.99659100 13.33244770
-0.50072324 9.28793219 12.83979138
1.69235142 14.23829736 13.72470970
-0.84708359 14.42461473 12.62701414
4.40022549 0.45720929 13.39448968
1.35914090 0.00278850 12.89844556
2.40523070 5.65423503 12.78735354
11.22581258 2.06342453 12.84199540
-0.81465324 5.93486679 13.81995966
10.04362737 11.88427047 14.12025082
9.02422887 17.04996333 14.56698178
5.10720046 16.19245910 14.82228020
6.86667960 3.25608019 14.11623564
6.33259249 7.83908130 14.82353834
5.55077381 12.07817203 21.63267028
1.50557892 13.56034742 15.53823258
3.82709122 1.50599926 14.96213368
3.40989458 5.79183298 14.44611298
11.50927337 2.31634918 14.77858044
-0.69214076 6.15014352 15.75718014
10.52016067 11.97166139 16.00857934
8.52116764 16.82040086 16.43610332
4.15620643 9.93616781 22.03959576
5.07245702 8.99817978 21.24719662
4.19617916 11.37967938 21.50982626
2.71911317 9.40623121 22.04632846
4.27730872 16.89716006 14.63971990
4.89541822 15.64120830 15.75217358
6.01078786 16.79488496 14.99610164
7.71653322 3.91438584 14.43504868
6.06721500 3.69382056 14.74084352
7.12274428 2.27120322 14.53258508
7.04456702 8.41018427 15.44463882
5.32147317 8.14689155 15.12650802
6.45809705 6.77921751 15.09217008
5.89632601 12.09040828 22.67865366
5.49090253 13.12287473 21.29268492
6.32835438 11.58225643 21.03269064
2.31935464 12.86259588 15.78162040
1.57042916 14.40800373 16.24041666
0.54921323 13.05631573 15.73564876
3.50098653 2.53421538 14.74355090
2.98980498 1.00487625 15.47661648
4.64347957 1.56570961 15.70051210
3.04901126 6.64733867 15.04043840
3.24723504 4.89471307 15.06553984
4.48974870 5.91068217 14.30162942
-0.12008670 2.96305316 15.07217946
10.60568332 2.70848495 15.26981612
11.74071916 1.33014343 15.21575770
10.86652950 6.60528734 16.17427032
-0.53367983 5.19566813 16.28248154
0.14764280 6.81286526 16.02364140
-1.88772204 12.99381765 16.41033888
9.74692695 11.44198785 16.59065928
-0.99959109 11.46474852 16.22864386
8.08441282 17.74998416 16.83352320
7.80236587 16.00662844 16.60328202
9.41936477 16.61470187 17.04189786
6.12399708 9.31903296 21.27766940
4.76305358 8.95702494 20.18879434
5.02795029 7.97298388 21.64540638
4.51515747 9.95800795 23.08634718
3.87359585 11.37510579 20.45179266
3.43827289 11.97007744 22.05350524
2.05644370 10.04744915 22.64782988
2.66786765 8.38686941 22.45855924
2.31107281 9.37150833 21.02216454
3.10923558 10.57877683 15.57169536
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 113285
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 113278
maximum and minimum number of plane-waves per node : 113285 113278
maximum number of plane-waves: 113285
maximum index in each direction:
IXMAX= 20 IYMAX= 31 IZMAX= 42
IXMIN= -20 IYMIN= -31 IZMIN= -42
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 180 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 1950349. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 34848. kBytes
fftplans : 109433. kBytes
grid : 310149. kBytes
one-center: 3343. kBytes
wavefun : 1462576. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 41 NGY = 63 NGZ = 85
(NGX =128 NGY =192 NGZ =256)
gives a total of 219555 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 1321.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1938
Maximum index for augmentation-charges 2399 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.096
Maximum number of real-space cells 4x 3x 2
Maximum number of reciprocal cells 2x 3x 4
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.1997940E+05 (-0.4360752E+05)
number of electron 1321.0000000 magnetization
augmentation part 1321.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -392120.66889033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4226.34878988
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = -0.01705373
eigenvalues EBANDS = 823.25124229
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19979.40241348 eV
energy without entropy = 19979.41946721 energy(sigma->0) = 19979.40809806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.1697870E+05 (-0.1650792E+05)
number of electron 1321.0000000 magnetization
augmentation part 1321.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -392120.66889033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4226.34878988
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = -0.02829553
eigenvalues EBANDS = -16155.44224579
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3000.69768359 eV
energy without entropy = 3000.72597912 energy(sigma->0) = 3000.70711543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3736
total energy-change (2. order) :-0.3750991E+04 (-0.3609389E+04)
number of electron 1321.0000000 magnetization
augmentation part 1321.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -392120.66889033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4226.34878988
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = -0.01818581
eigenvalues EBANDS = -19906.44344365
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -750.29340455 eV
energy without entropy = -750.27521873 energy(sigma->0) = -750.28734261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.4989813E+03 (-0.4897829E+03)
number of electron 1321.0000000 magnetization
augmentation part 1321.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -392120.66889033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4226.34878988
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = 0.00908665
eigenvalues EBANDS = -20405.45202056
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1249.27470899 eV
energy without entropy = -1249.28379564 energy(sigma->0) = -1249.27773787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.2623620E+02 (-0.2608347E+02)
number of electron 1320.9999731 magnetization
augmentation part 476.3509042 magnetization
Broyden mixing:
rms(total) = 0.62773E+01 rms(broyden)= 0.62746E+01
rms(prec ) = 0.66496E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -392120.66889033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4226.34878988
PAW double counting = 119009.18289498 -141066.82852842
entropy T*S EENTRO = 0.00995862
eigenvalues EBANDS = -20431.68909724
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1275.51091370 eV
energy without entropy = -1275.52087232 energy(sigma->0) = -1275.51423324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.1195912E+03 (-0.3580720E+02)
number of electron 1320.9999754 magnetization
augmentation part 472.6276320 magnetization
Broyden mixing:
rms(total) = 0.29969E+01 rms(broyden)= 0.29954E+01
rms(prec ) = 0.30887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0674
1.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393185.72981395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4289.15435024
PAW double counting = 136931.48393597 -159034.70300307
entropy T*S EENTRO = -0.07564278
eigenvalues EBANDS = -19264.18345876
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1155.91967352 eV
energy without entropy = -1155.84403074 energy(sigma->0) = -1155.89445926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.1924246E+00 (-0.9966738E+01)
number of electron 1320.9999772 magnetization
augmentation part 469.6057328 magnetization
Broyden mixing:
rms(total) = 0.17861E+01 rms(broyden)= 0.17854E+01
rms(prec ) = 0.18750E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
1.1793 1.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393308.99778226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4301.57175141
PAW double counting = 153604.93812714 -175733.91608713
entropy T*S EENTRO = -0.05739090
eigenvalues EBANDS = -19127.78467517
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1156.11209809 eV
energy without entropy = -1156.05470719 energy(sigma->0) = -1156.09296779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.6636177E+00 (-0.2508974E+01)
number of electron 1320.9999770 magnetization
augmentation part 470.5994723 magnetization
Broyden mixing:
rms(total) = 0.98128E+00 rms(broyden)= 0.98115E+00
rms(prec ) = 0.12518E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
1.7008 0.9610 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393533.91833323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4300.96102903
PAW double counting = 158921.34931291 -181095.68886090
entropy T*S EENTRO = -0.08184808
eigenvalues EBANDS = -18856.20373898
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1155.44848042 eV
energy without entropy = -1155.36663234 energy(sigma->0) = -1155.42119772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.1317852E+01 (-0.1012387E+01)
number of electron 1320.9999767 magnetization
augmentation part 470.5135598 magnetization
Broyden mixing:
rms(total) = 0.59965E+00 rms(broyden)= 0.59958E+00
rms(prec ) = 0.88926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.1934 0.9940 0.9940 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393527.95143291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4306.02261651
PAW double counting = 163624.91740058 -185821.38944508
entropy T*S EENTRO = -0.02939502
eigenvalues EBANDS = -18843.83433173
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1154.13062882 eV
energy without entropy = -1154.10123380 energy(sigma->0) = -1154.12083048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.1263587E+01 (-0.4712589E+00)
number of electron 1320.9999768 magnetization
augmentation part 470.5945609 magnetization
Broyden mixing:
rms(total) = 0.32811E+00 rms(broyden)= 0.32808E+00
rms(prec ) = 0.50161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0856
2.2860 1.0146 1.0146 0.7512 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393672.09577659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4311.60237599
PAW double counting = 167183.61282049 -189393.85847347
entropy T*S EENTRO = -0.07201027
eigenvalues EBANDS = -18690.18993694
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.86704197 eV
energy without entropy = -1152.79503170 energy(sigma->0) = -1152.84303855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) : 0.3431949E+00 (-0.2506768E+00)
number of electron 1320.9999770 magnetization
augmentation part 470.4519525 magnetization
Broyden mixing:
rms(total) = 0.18774E+00 rms(broyden)= 0.18769E+00
rms(prec ) = 0.24928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0293
2.2407 1.0719 1.0391 1.0391 0.4643 0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393758.38066607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4313.53260426
PAW double counting = 168020.50490792 -190233.16162488
entropy T*S EENTRO = -0.08427211
eigenvalues EBANDS = -18603.06875500
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.52384704 eV
energy without entropy = -1152.43957493 energy(sigma->0) = -1152.49575634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) : 0.9536368E-02 (-0.1011418E+00)
number of electron 1320.9999771 magnetization
augmentation part 470.2802720 magnetization
Broyden mixing:
rms(total) = 0.14905E+00 rms(broyden)= 0.14900E+00
rms(prec ) = 0.17948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0119
2.2016 1.4356 0.9933 0.8432 0.8432 0.4426 0.3240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393786.20736392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.17550999
PAW double counting = 167948.61794352 -190160.48787406
entropy T*S EENTRO = -0.09428629
eigenvalues EBANDS = -18576.65219874
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.51431068 eV
energy without entropy = -1152.42002438 energy(sigma->0) = -1152.48288191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.9905349E-02 (-0.3752957E-01)
number of electron 1320.9999771 magnetization
augmentation part 470.2712759 magnetization
Broyden mixing:
rms(total) = 0.11926E+00 rms(broyden)= 0.11925E+00
rms(prec ) = 0.15205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9867
2.1797 1.6165 1.1145 0.8975 0.8975 0.4939 0.3747 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393796.69282663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.24590584
PAW double counting = 167729.66842940 -189941.44219588
entropy T*S EENTRO = -0.10005472
eigenvalues EBANDS = -18566.33743285
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.52421602 eV
energy without entropy = -1152.42416130 energy(sigma->0) = -1152.49086445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) : 0.1352793E-01 (-0.1727242E-01)
number of electron 1320.9999770 magnetization
augmentation part 470.3106996 magnetization
Broyden mixing:
rms(total) = 0.70657E-01 rms(broyden)= 0.70650E-01
rms(prec ) = 0.83307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
2.1310 2.1310 1.2162 0.9739 0.9739 0.7304 0.4690 0.3404 0.3078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393826.65589867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.36550434
PAW double counting = 167517.25343362 -189730.08846429
entropy T*S EENTRO = -0.09427647
eigenvalues EBANDS = -18535.42494544
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.51068809 eV
energy without entropy = -1152.41641162 energy(sigma->0) = -1152.47926260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3640
total energy-change (2. order) :-0.2532999E-02 (-0.7278989E-02)
number of electron 1320.9999770 magnetization
augmentation part 470.3161156 magnetization
Broyden mixing:
rms(total) = 0.42126E-01 rms(broyden)= 0.42116E-01
rms(prec ) = 0.50548E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0675
2.5049 2.5049 1.2204 0.9665 0.9665 0.7083 0.7083 0.4580 0.3352 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393853.93971488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.63140041
PAW double counting = 167251.53271738 -189464.56717844
entropy T*S EENTRO = -0.09844987
eigenvalues EBANDS = -18508.20595452
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.51322109 eV
energy without entropy = -1152.41477122 energy(sigma->0) = -1152.48040447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.4300244E-02 (-0.3475439E-02)
number of electron 1320.9999770 magnetization
augmentation part 470.3302792 magnetization
Broyden mixing:
rms(total) = 0.25750E-01 rms(broyden)= 0.25744E-01
rms(prec ) = 0.32660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0875
2.6498 2.6498 1.1487 0.9257 0.9257 0.9888 0.9888 0.5777 0.4680 0.3356
0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393885.03375550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4314.88591102
PAW double counting = 166988.23147311 -189200.89179807
entropy T*S EENTRO = -0.09667826
eigenvalues EBANDS = -18477.74663246
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.51752133 eV
energy without entropy = -1152.42084308 energy(sigma->0) = -1152.48529525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.3199991E-02 (-0.1829378E-02)
number of electron 1320.9999770 magnetization
augmentation part 470.3416843 magnetization
Broyden mixing:
rms(total) = 0.16674E-01 rms(broyden)= 0.16666E-01
rms(prec ) = 0.22149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.9141 2.4253 1.2890 0.9897 0.9897 0.9720 0.9720 0.6954 0.5943 0.4623
0.3358 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393902.69750433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.01211339
PAW double counting = 166933.52344387 -189145.80200724
entropy T*S EENTRO = -0.09685109
eigenvalues EBANDS = -18460.59387474
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.52072132 eV
energy without entropy = -1152.42387023 energy(sigma->0) = -1152.48843763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.3043528E-02 (-0.8282200E-03)
number of electron 1320.9999770 magnetization
augmentation part 470.3349720 magnetization
Broyden mixing:
rms(total) = 0.12484E-01 rms(broyden)= 0.12478E-01
rms(prec ) = 0.17138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.9994 2.3294 1.5241 1.2618 0.9471 0.9471 0.8215 0.8215 0.7900 0.5801
0.4642 0.3357 0.3044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393913.65310315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.13628270
PAW double counting = 166962.40898291 -189174.39052096
entropy T*S EENTRO = -0.09682557
eigenvalues EBANDS = -18450.06253960
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.52376485 eV
energy without entropy = -1152.42693928 energy(sigma->0) = -1152.49148966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) :-0.3125508E-02 (-0.2787940E-03)
number of electron 1320.9999770 magnetization
augmentation part 470.3286780 magnetization
Broyden mixing:
rms(total) = 0.95205E-02 rms(broyden)= 0.95187E-02
rms(prec ) = 0.13364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1408
3.0699 2.3121 2.3121 1.2979 0.9715 0.9715 0.9186 0.9186 0.8786 0.6369
0.5790 0.4644 0.3357 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393924.07545060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.19916842
PAW double counting = 166982.25258024 -189194.06192021
entropy T*S EENTRO = -0.09661317
eigenvalues EBANDS = -18439.87861388
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.52689036 eV
energy without entropy = -1152.43027719 energy(sigma->0) = -1152.49468597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.3971509E-02 (-0.2697168E-03)
number of electron 1320.9999770 magnetization
augmentation part 470.3304657 magnetization
Broyden mixing:
rms(total) = 0.60152E-02 rms(broyden)= 0.60112E-02
rms(prec ) = 0.85771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1705
3.5984 2.6305 2.2655 1.2795 0.9795 0.9795 0.9151 0.9151 0.8310 0.8310
0.6745 0.5543 0.4636 0.3358 0.3043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393936.91418095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.22288091
PAW double counting = 166976.74865249 -189188.61736953
entropy T*S EENTRO = -0.09625181
eigenvalues EBANDS = -18427.00855181
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53086187 eV
energy without entropy = -1152.43461006 energy(sigma->0) = -1152.49877793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.2664486E-02 (-0.2008858E-03)
number of electron 1320.9999770 magnetization
augmentation part 470.3344431 magnetization
Broyden mixing:
rms(total) = 0.76346E-02 rms(broyden)= 0.76322E-02
rms(prec ) = 0.88832E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
4.1503 2.6475 2.3330 1.3357 0.8954 0.8954 0.9563 0.9563 0.9696 0.9696
0.3043 0.3358 0.7011 0.6298 0.4640 0.5316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393945.22383194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.24351437
PAW double counting = 166966.73943237 -189178.68966460
entropy T*S EENTRO = -0.09624942
eigenvalues EBANDS = -18418.64068596
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53352635 eV
energy without entropy = -1152.43727693 energy(sigma->0) = -1152.50144321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) :-0.1339831E-02 (-0.5382483E-04)
number of electron 1320.9999770 magnetization
augmentation part 470.3349415 magnetization
Broyden mixing:
rms(total) = 0.48935E-02 rms(broyden)= 0.48924E-02
rms(prec ) = 0.58462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2011
4.4606 2.6876 2.3539 1.3782 0.9957 0.9957 1.0390 1.0390 0.8607 0.8607
0.7495 0.7495 0.3043 0.3358 0.4640 0.5930 0.5509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393949.84258211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.25724505
PAW double counting = 166972.55828037 -189184.52585035
entropy T*S EENTRO = -0.09625761
eigenvalues EBANDS = -18414.01966035
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53486618 eV
energy without entropy = -1152.43860858 energy(sigma->0) = -1152.50278032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) :-0.1110403E-02 (-0.6512859E-04)
number of electron 1320.9999770 magnetization
augmentation part 470.3346717 magnetization
Broyden mixing:
rms(total) = 0.34467E-02 rms(broyden)= 0.34427E-02
rms(prec ) = 0.42878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2371
4.9958 2.7323 2.3519 1.6066 1.3748 0.9093 0.9093 0.9589 0.8971 0.8971
0.8997 0.8997 0.3043 0.3358 0.6338 0.5930 0.4640 0.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393952.12996866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.26116835
PAW double counting = 166979.47028321 -189191.45233790
entropy T*S EENTRO = -0.09627937
eigenvalues EBANDS = -18411.72280103
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53597659 eV
energy without entropy = -1152.43969721 energy(sigma->0) = -1152.50388346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.1215567E-02 (-0.1379407E-04)
number of electron 1320.9999770 magnetization
augmentation part 470.3338103 magnetization
Broyden mixing:
rms(total) = 0.26427E-02 rms(broyden)= 0.26424E-02
rms(prec ) = 0.32375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
5.6519 2.9020 2.2735 2.2735 0.9733 0.9733 1.1687 1.1044 0.9944 0.9944
0.8277 0.8277 0.7056 0.7056 0.3043 0.3358 0.4640 0.5656 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393954.63538990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.26821293
PAW double counting = 166981.08392868 -189193.10210208
entropy T*S EENTRO = -0.09628621
eigenvalues EBANDS = -18409.18951439
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53719215 eV
energy without entropy = -1152.44090595 energy(sigma->0) = -1152.50509675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.1097564E-02 (-0.1827554E-04)
number of electron 1320.9999770 magnetization
augmentation part 470.3329514 magnetization
Broyden mixing:
rms(total) = 0.17362E-02 rms(broyden)= 0.17347E-02
rms(prec ) = 0.21518E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
5.8846 3.0016 2.2836 2.2836 1.1731 1.1731 0.9668 0.9668 0.9765 0.9765
0.7649 0.7649 0.7797 0.7797 0.3043 0.3358 0.6284 0.4640 0.5577 0.5171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393956.40897517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.26824183
PAW double counting = 166981.79460717 -189193.83508843
entropy T*S EENTRO = -0.09623393
eigenvalues EBANDS = -18407.39480001
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53828972 eV
energy without entropy = -1152.44205578 energy(sigma->0) = -1152.50621174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5050948E-03 (-0.6041070E-05)
number of electron 1320.9999770 magnetization
augmentation part 470.3328959 magnetization
Broyden mixing:
rms(total) = 0.15078E-02 rms(broyden)= 0.15074E-02
rms(prec ) = 0.18311E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
6.2641 3.1363 2.4397 2.0239 1.3851 0.9392 0.9392 1.1203 1.1203 0.9858
0.9858 0.8693 0.8693 0.7723 0.7723 0.3043 0.3358 0.6286 0.4640 0.5679
0.5156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393956.87995390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.26428627
PAW double counting = 166983.74454327 -189195.77492678
entropy T*S EENTRO = -0.09620511
eigenvalues EBANDS = -18406.93049739
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53879481 eV
energy without entropy = -1152.44258971 energy(sigma->0) = -1152.50672644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.5583660E-03 (-0.5938445E-05)
number of electron 1320.9999770 magnetization
augmentation part 470.3331313 magnetization
Broyden mixing:
rms(total) = 0.10406E-02 rms(broyden)= 0.10401E-02
rms(prec ) = 0.12771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
6.5635 3.2410 2.4795 2.0965 1.5020 0.9854 0.9854 1.1273 1.1273 1.0182
1.0182 0.8095 0.8095 0.8957 0.8957 0.3043 0.3358 0.6523 0.6381 0.4640
0.5570 0.5186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393957.36370911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.26063058
PAW double counting = 166985.91298365 -189197.92789577
entropy T*S EENTRO = -0.09618030
eigenvalues EBANDS = -18406.45914104
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53935318 eV
energy without entropy = -1152.44317288 energy(sigma->0) = -1152.50729308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3756048E-03 (-0.5259553E-05)
number of electron 1320.9999770 magnetization
augmentation part 470.3332528 magnetization
Broyden mixing:
rms(total) = 0.11589E-02 rms(broyden)= 0.11586E-02
rms(prec ) = 0.12913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
6.9341 3.5035 2.4536 2.4536 1.4651 1.4651 0.9407 0.9407 1.0172 1.0172
1.0176 1.0176 1.0516 0.8745 0.8745 0.3043 0.3358 0.7136 0.7136 0.4640
0.5833 0.5497 0.5139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393957.58585286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.25825786
PAW double counting = 166985.14769438 -189197.15532217
entropy T*S EENTRO = -0.09619881
eigenvalues EBANDS = -18406.24226600
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53972878 eV
energy without entropy = -1152.44352997 energy(sigma->0) = -1152.50766251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2412523E-03 (-0.2953731E-05)
number of electron 1320.9999770 magnetization
augmentation part 470.3332630 magnetization
Broyden mixing:
rms(total) = 0.10008E-02 rms(broyden)= 0.10007E-02
rms(prec ) = 0.10826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3958
7.2500 3.8788 2.5591 2.5591 1.6903 1.1880 1.1880 1.2682 1.2682 1.0032
1.0032 0.9900 0.9900 0.8339 0.8339 0.7924 0.7924 0.3043 0.3358 0.6499
0.4640 0.5893 0.5529 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393957.74917916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.25691961
PAW double counting = 166982.83212724 -189194.84493686
entropy T*S EENTRO = -0.09620129
eigenvalues EBANDS = -18406.07265841
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.53997004 eV
energy without entropy = -1152.44376875 energy(sigma->0) = -1152.50790294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1220432E-03 (-0.2493819E-05)
number of electron 1320.9999770 magnetization
augmentation part 470.3333167 magnetization
Broyden mixing:
rms(total) = 0.55947E-03 rms(broyden)= 0.55908E-03
rms(prec ) = 0.60879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4116
7.4042 4.3112 2.7053 2.5412 1.9120 1.2244 1.2244 1.2500 1.2500 0.9831
0.9831 0.9645 0.9645 0.8706 0.8706 0.8651 0.8651 0.3043 0.3358 0.6779
0.6779 0.4640 0.5795 0.5467 0.5144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393957.87566964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.25711774
PAW double counting = 166980.70077373 -189192.72140107
entropy T*S EENTRO = -0.09621187
eigenvalues EBANDS = -18405.93865979
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.54009208 eV
energy without entropy = -1152.44388021 energy(sigma->0) = -1152.50802146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4174359E-04 (-0.2026150E-05)
number of electron 1320.9999770 magnetization
augmentation part 470.3333167 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1535.24412814
Ewald energy TEWEN = 263025.94717655
-Hartree energ DENC = -393957.91544001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4315.25725787
PAW double counting = 166980.37824231 -189192.39622835
entropy T*S EENTRO = -0.09621587
eigenvalues EBANDS = -18405.90170859
atomic energy EATOM = 164546.94265413
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1152.54013382 eV
energy without entropy = -1152.44391795 energy(sigma->0) = -1152.50806187
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9911 0.9892 0.7215 1.0406 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -79.6357 2 -78.8291 3 -79.4823 4 -79.0488 5 -79.0372
6 -79.0936 7 -78.8751 8 -78.9652 9 -78.9803 10 -78.8289
11 -78.7976 12 -80.2967 13 -79.0100 14 -79.1734 15 -79.3066
16 -80.1987 17 -78.8685 18 -78.9942 19 -78.9933 20 -79.0569
21 -78.8542 22 -78.8421 23 -79.1675 24 -79.0449 25 -79.7454
26 -78.7174 27 -78.9603 28 -78.9774 29 -78.7570 30 -78.7814
31 -79.0962 32 -79.1757 33 -79.0986 34 -79.3476 35 -78.8562
36 -78.8396 37 -78.7584 38 -78.8238 39 -79.0491 40 -79.2783
41 -79.6480 42 -78.9563 43 -78.9740 44 -79.1811 45 -79.1833
46 -79.0093 47 -78.7929 48 -79.0017 49 -79.1128 50 -79.1157
51 -79.0908 52 -78.9980 53 -78.8449 54 -78.9802 55 -90.3377
56 -89.0683 57 -89.0147 58 -89.4814 59 -89.2123 60 -89.3693
61 -89.4179 62 -89.4301 63 -89.5538 64 -89.0443 65 -89.0549
66 -89.4847 67 -90.3253 68 -89.5512 69 -89.6294 70 -89.4544
71 -89.5516 72 -89.6232 73 -89.1616 74 -89.4340 75 -88.8775
76 -89.6295 77 -89.3639 78 -89.4335 79 -89.6257 80 -90.8339
81 -89.6124 82 -88.9908 83 -89.2617 84 -89.5029 85 -89.2895
86 -89.4582 87 -89.1466 88 -89.6434 89 -89.3187 90 -89.4548
91 -89.4297 92 -89.5019 93 -89.5574 94 -89.3361 95 -89.3969
96 -89.4624 97 -75.5431 98 -76.2551 99 -76.0873 100 -75.8979
101 -76.5192 102 -76.4815 103 -76.0899 104 -75.7418 105 -76.6606
106 -75.1377 107 -76.6462 108 -74.8963 109 -76.4838 110 -75.7628
111 -76.3594 112 -73.9922 113 -76.4349 114 -75.5154 115 -75.5090
116 -76.8844 117 -76.1914 118 -76.4695 119 -77.0651 120 -76.8741
121 -76.2906 122 -74.7466 123 -75.8237 124 -77.1946 125 -77.1602
126 -76.6987 127 -75.9461 128 -76.5435 129 -75.6586 130 -77.2433
131 -76.3914 132 -76.3608 133 -75.3446 134 -80.3913 135 -80.6279
136 -80.9005 137 -80.9127 138 -80.5102 139 -80.2980 140 -80.1270
141 -81.4907 142 -80.3382 143 -80.4688 144 -80.8995 145 -81.7379
146 -80.9029 147 -80.0145 148 -80.4781 149 -80.9999 150 -81.3158
151 -79.4543 152 -80.0413 153 -80.2414 154 -80.0172 155 -80.0181
156 -80.3770 157 -79.5975 158 -52.9456 159 -54.3919 160 -53.3596
161 -53.3930 162 -53.4957 163 -53.1250 164 -53.3427 165 -53.1843
166 -52.9331 167 -53.4813 168 -53.3368 169 -53.6820 170 -53.3677
171 -53.5252 172 -53.3368 173 -36.5950 174 -36.8597 175 -36.9002
176 -38.8427 177 -38.0736 178 -37.9281 179 -37.2742 180 -37.1299
181 -37.2607 182 -36.6874 183 -36.7325 184 -36.7234 185 -37.3118
186 -37.3518 187 -37.3990 188 -37.0620 189 -36.9777 190 -36.9879
191 -37.2250 192 -37.2687 193 -37.1959 194 -37.1408 195 -36.9851
196 -36.9846 197 -36.8257 198 -36.8033 199 -36.8090 200 -37.3281
201 -37.3499 202 -37.3453 203 -37.1424 204 -37.0997 205 -37.1920
206 -36.7282 207 -36.7261 208 -36.7113 209 -36.5687 210 -36.6558
211 -36.6212 212 -36.6727 213 -36.6762 214 -36.6866 215 -39.8936
E-fermi : -0.1719 XC(G=0): -5.6559 alpha+bet : -5.4783
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6680 2.00000
2 -25.6524 2.00000
3 -25.6071 2.00000
4 -25.5828 2.00000
5 -25.5620 2.00000
6 -25.5483 2.00000
7 -25.4963 2.00000
8 -25.4885 2.00000
9 -25.4413 2.00000
10 -25.3683 2.00000
11 -25.1783 2.00000
12 -25.1495 2.00000
13 -25.0978 2.00000
14 -25.0421 2.00000
15 -25.0353 2.00000
16 -25.0112 2.00000
17 -24.9994 2.00000
18 -24.9960 2.00000
19 -24.9718 2.00000
20 -24.9674 2.00000
21 -24.9403 2.00000
22 -24.9204 2.00000
23 -24.9141 2.00000
24 -24.9139 2.00000
25 -24.8834 2.00000
26 -24.8782 2.00000
27 -24.8767 2.00000
28 -24.7777 2.00000
29 -24.7481 2.00000
30 -24.7435 2.00000
31 -24.7357 2.00000
32 -24.7254 2.00000
33 -24.7231 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1535.24413 1535.24413 1535.24413
Ewald 314914.98953307968.15134************ 451.63284 1460.73282 953.25406
Hartree353471.14833347614.29190************ 103.23399 1060.14458 693.80312
E(xc) -6661.59244 -6666.43434 -6666.94147 0.55147 0.73442 -0.28397
Local ************************650993.26139 -559.13647 -2504.84418 -1645.36819
n-local 2531.58985 2468.17822 2511.12741 24.03747 3.87624 6.16328
augment 6764.68003 6760.85195 6772.03931 -0.91748 -1.03184 -1.62149
Kinetic 11663.88559 11637.74029 11836.68916 -6.94855 -21.21794 -5.14401
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.8959918 -30.9246334 -3.9245814 12.4532617 -1.6059150 0.8027809
in kB -6.6539874 -7.9460993 -1.0084231 3.1998715 -0.4126406 0.2062749
external PRESSURE = -5.2028366 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 6235.35
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.141E+02 -.303E+02 -.220E+03 -.158E+02 0.344E+02 0.223E+03 0.171E+01 -.410E+01 -.291E+01 0.142E-05 -.195E-03 -.291E-03
0.346E+01 0.418E+02 -.223E+03 -.422E+01 -.461E+02 0.226E+03 0.764E+00 0.426E+01 -.304E+01 -.221E-04 0.117E-04 -.239E-03
-.370E+02 0.305E+01 -.198E+03 0.424E+02 -.247E+01 0.197E+03 -.536E+01 -.588E+00 0.716E+00 -.159E-03 -.917E-04 -.151E-03
-.358E+02 -.168E+02 -.218E+03 0.398E+02 0.199E+02 0.219E+03 -.403E+01 -.306E+01 -.151E+01 -.138E-03 -.178E-03 -.481E-04
0.428E+02 -.452E+01 -.224E+03 -.471E+02 0.641E+01 0.226E+03 0.436E+01 -.189E+01 -.241E+01 0.115E-03 -.139E-03 -.675E-04
-.243E+01 0.438E+02 -.219E+03 0.361E+01 -.486E+02 0.221E+03 -.117E+01 0.475E+01 -.213E+01 -.530E-04 0.144E-03 -.279E-04
0.422E+02 -.190E+02 -.200E+03 -.465E+02 0.212E+02 0.202E+03 0.436E+01 -.218E+01 -.204E+01 -.151E-03 -.543E-04 -.881E-04
-.674E+01 0.435E+02 -.205E+03 0.750E+01 -.481E+02 0.207E+03 -.761E+00 0.460E+01 -.257E+01 -.553E-05 -.306E-03 0.196E-04
-.364E+02 -.282E+02 -.195E+03 0.405E+02 0.314E+02 0.196E+03 -.402E+01 -.318E+01 -.131E+01 0.803E-04 -.593E-05 -.123E-03
-.230E+01 -.506E+02 -.186E+03 0.261E+01 0.555E+02 0.188E+03 -.308E+00 -.495E+01 -.200E+01 0.811E-04 0.412E-03 -.216E-03
0.330E+02 0.212E+02 -.192E+03 -.366E+02 -.237E+02 0.195E+03 0.367E+01 0.253E+01 -.284E+01 -.117E-03 -.127E-03 -.158E-03
-.402E+02 0.213E+02 -.182E+03 0.448E+02 -.238E+02 0.183E+03 -.460E+01 0.248E+01 -.112E+01 0.291E-03 -.115E-03 -.275E-03
0.228E+02 -.450E+02 -.178E+03 -.250E+02 0.495E+02 0.180E+03 0.212E+01 -.449E+01 -.197E+01 0.751E-04 0.291E-03 0.549E-04
0.313E+02 0.312E+02 -.173E+03 -.349E+02 -.352E+02 0.174E+03 0.355E+01 0.398E+01 -.849E+00 0.106E-03 0.151E-03 -.961E-04
-.421E+02 0.583E+01 -.181E+03 0.464E+02 -.680E+01 0.184E+03 -.428E+01 0.972E+00 -.296E+01 0.200E-03 0.205E-03 0.117E-04
-.717E+02 0.519E+01 -.584E+01 0.770E+02 -.363E+01 0.598E+01 -.524E+01 -.155E+01 -.145E+00 0.261E-04 -.154E-03 0.292E-03
0.315E+01 0.225E+02 0.206E+02 -.463E+01 -.227E+02 -.257E+02 0.148E+01 0.236E+00 0.516E+01 -.808E-05 -.119E-03 0.336E-03
-.123E+02 0.742E+02 -.128E+02 0.121E+02 -.793E+02 0.148E+02 0.190E+00 0.509E+01 -.195E+01 0.730E-04 -.130E-03 0.206E-03
-.217E+02 0.429E+01 -.247E+02 0.234E+02 -.418E+01 0.298E+02 -.174E+01 -.101E+00 -.510E+01 -.310E-04 -.612E-04 0.409E-04
0.257E+02 -.206E+02 0.293E+02 -.273E+02 0.206E+02 -.344E+02 0.159E+01 -.500E-02 0.511E+01 -.929E-04 -.294E-04 0.336E-03
0.506E+02 -.556E+02 -.128E+02 -.544E+02 0.585E+02 0.154E+02 0.374E+01 -.291E+01 -.264E+01 -.656E-04 -.234E-04 0.163E-03
0.570E+02 -.266E+02 -.113E+01 -.603E+02 0.297E+02 0.410E+01 0.331E+01 -.314E+01 -.298E+01 0.410E-04 -.238E-04 0.855E-04
0.227E+02 0.651E+02 0.361E+01 -.230E+02 -.701E+02 -.156E+01 0.297E+00 0.505E+01 -.204E+01 0.208E-04 0.600E-05 0.757E-04
0.463E+02 0.125E+02 0.342E+02 -.483E+02 -.127E+02 -.392E+02 0.204E+01 0.189E+00 0.498E+01 -.363E-05 -.396E-04 0.272E-03
0.330E+02 -.319E+01 -.263E+03 -.363E+02 0.335E+01 0.270E+03 0.338E+01 -.166E+00 -.758E+01 -.556E-03 -.252E-06 0.571E-03
-----------------------------------------------------------------------------------------------
0.694E+01 0.260E+02 -.276E+02 0.142E-13 0.151E-11 -.352E-10 -.668E+01 -.261E+02 0.276E+02 -.280E-02 -.297E-02 -.211E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.96271 1.55117 10.19331 0.016919 -0.017276 -0.011485
4.04244 0.78971 4.53197 0.751025 -0.310891 -0.013365
9.31171 18.72162 10.82110 0.029043 -0.023701 -0.019604
8.56220 16.40167 7.35728 0.013816 -0.008069 0.042741
-0.24486 17.77570 7.37297 0.016183 -0.013683 -0.012610
1.96315 0.18440 9.15012 -0.013505 0.019998 0.033775
2.18906 0.18878 3.16485 -0.366753 -0.171535 -0.978765
7.83079 13.46730 10.36855 0.005778 0.013665 -0.008390
6.15684 11.72345 7.31802 0.013300 0.002681 -0.001380
7.40259 14.01013 4.53197 0.371283 0.365915 0.087183
8.75371 10.40456 4.53197 -0.010051 -0.003087 0.720215
5.22407 10.38239 11.18651 0.000176 0.006395 0.011661
3.84759 6.86254 7.31213 -0.007870 0.000818 0.007652
7.56981 7.99803 7.35656 -0.011775 -0.001578 0.007082
7.21809 10.02361 8.69464 0.013566 0.020662 -0.018998
6.49338 5.70413 10.90759 -0.007313 0.009938 -0.001160
6.90033 9.80363 3.16485 -0.367185 -0.243415 -1.049279
1.52121 1.93967 7.44676 0.002694 -0.010787 -0.015319
5.25179 3.32340 7.37176 0.013121 -0.003689 -0.043302
4.61431 5.15087 8.89101 -0.005372 -0.026783 -0.015390
2.69132 4.39528 4.53197 -0.067800 0.372736 0.342547
4.54469 4.99621 3.16485 0.388923 0.180569 -1.098303
3.36688 2.59249 5.89909 -0.030073 0.049932 1.231488
3.50434 18.85390 7.37315 -0.007076 -0.000680 -0.032112
5.66406 17.14292 10.69626 -0.004389 0.009577 -0.016526
6.05147 17.61570 4.53197 -0.004706 0.057520 -0.051102
1.13528 13.89253 7.29739 0.009748 -0.011786 -0.000762
4.91191 15.31280 7.34886 0.021559 0.016083 0.002249
2.34471 16.41384 4.53197 -0.037685 -0.035496 0.130107
3.69583 12.80827 4.53197 -0.004476 0.023249 0.632654
-1.15065 9.14201 7.35988 -0.041517 0.034983 -0.037593
10.48532 11.04500 8.68124 -0.026224 -0.015335 -0.025663
2.47389 10.49143 7.47728 0.005178 0.001700 -0.016858
1.13670 8.12221 10.47775 -0.002026 0.011808 0.008946
10.60709 11.00549 3.16485 0.392244 0.186949 -1.029853
1.84245 12.20735 3.16485 -0.426389 -0.111618 -1.039707
1.34019 8.00085 4.53197 0.578145 0.225686 0.310122
10.40504 6.30278 10.08642 -0.031340 0.039129 -0.026527
8.84908 4.40851 7.30481 -0.003322 -0.006092 0.011166
8.24115 6.18666 8.87149 0.022319 -0.023652 -0.000879
11.35238 3.94445 9.91391 0.015887 -0.037726 -0.012746
-0.51319 7.39992 3.16485 -0.380885 -0.139345 -0.840445
11.45596 3.19342 4.53197 -0.010718 -0.129614 0.001927
10.78039 4.99621 5.89909 0.163271 0.629860 0.732284
7.85003 1.87419 10.05220 0.009348 -0.028196 0.003043
9.70129 2.57953 8.63757 0.007899 0.023264 0.022229
7.74920 1.99157 4.53197 -0.434690 -0.206893 0.353422
9.60258 2.59249 3.16485 -0.047433 0.099523 -1.260670
7.70555 18.01941 9.03359 -0.004038 0.001664 0.014894
12.13152 1.39064 5.89909 -0.070759 -0.831031 1.029207
5.65312 13.53109 8.92606 -0.004539 0.007425 0.000602
5.54921 13.40920 3.16485 0.044397 -0.053200 -1.109169
3.10064 8.58390 8.90037 0.008350 -0.025078 -0.005278
0.83794 3.79435 3.16485 -0.042769 0.093081 -1.175009
-1.35898 15.15810 9.58859 -0.019796 0.034484 0.005852
-2.71317 18.81756 4.53197 -0.249090 -0.580710 0.115254
-1.36205 15.21199 4.53197 0.079655 0.099285 0.055323
-2.03761 17.01477 5.89909 -0.040824 0.176007 0.237933
9.95379 12.79073 7.16845 0.016207 -0.014251 0.009702
9.17000 14.43798 8.60287 -0.002270 -0.014456 0.034132
8.69154 11.10185 10.25598 0.008964 -0.024872 -0.002221
9.25597 14.61106 3.16485 0.402088 0.058884 -0.200046
8.07815 12.20735 5.89909 -0.050541 -0.204122 0.527482
5.04695 9.20270 4.53197 -0.518316 -0.125182 0.459193
6.39807 5.59713 4.53197 0.472420 0.112948 0.387500
5.72251 7.39992 5.89909 -0.079789 0.149219 0.120409
2.98119 3.84076 10.08921 -0.033231 0.012350 -0.006464
5.90842 1.49192 8.74420 -0.015646 -0.001770 -0.001362
10.27560 0.63032 7.37860 0.031536 -0.030534 -0.007202
5.89582 1.39064 3.16485 -0.006631 -0.064082 -0.555593
8.42476 0.18878 5.89909 0.190638 -0.040102 1.069056
2.36871 15.85962 9.95908 -0.035079 0.027074 -0.025699
0.54536 15.82774 8.51513 -0.011738 0.002511 0.034315
4.05415 17.01570 8.81820 -0.002001 -0.049525 0.045387
3.40303 13.65977 9.85168 0.013225 -0.001600 -0.028915
1.66915 18.21663 5.89909 -0.068801 0.147096 0.769248
0.49133 15.81292 3.16485 -0.392860 -0.101659 -0.391955
4.19809 17.01477 3.16485 -0.015976 0.058248 -0.566101
3.02027 14.61106 5.89909 0.141910 -0.249984 0.947906
0.87765 11.83357 11.37780 -0.012940 0.007111 -0.008797
1.70483 12.26981 9.03343 -0.009950 0.039016 0.019637
-0.01093 11.60642 4.53197 0.027619 -0.073686 0.709641
-0.68649 13.40920 5.89909 -0.249701 -0.172738 -0.640449
0.66463 9.80363 5.89909 -0.026812 0.603792 0.678738
0.27347 5.56239 7.25981 0.004471 0.001828 -0.013104
-0.41722 7.25981 8.66162 -0.007643 -0.034206 0.030980
10.10483 6.79899 4.53197 -0.602130 0.248120 -0.082626
9.42927 8.60178 5.89909 0.258894 -0.411481 0.343505
8.25145 6.19806 3.16485 0.041761 0.004932 0.029067
7.07364 3.79435 5.89909 -0.278918 0.416033 -0.278101
7.90485 18.21663 3.16485 0.374797 0.068693 -0.235423
6.72703 15.81292 5.89909 0.028545 0.217881 0.314328
4.37139 11.00549 5.89909 -0.180405 -0.327558 0.630231
3.19357 8.60178 3.16485 0.394381 0.097920 -0.368419
0.99423 3.88253 8.72322 -0.003264 -0.001039 0.000389
2.01575 6.19806 5.89909 0.060611 0.037088 0.118202
5.61102 15.60820 11.62678 0.002750 0.001504 -0.001240
11.00846 0.65880 11.69457 -0.006817 0.011700 -0.000379
9.39609 2.33720 12.68211 0.003701 -0.000001 0.001239
10.05576 5.17993 13.20896 -0.002518 -0.002212 -0.001739
11.82219 3.31568 11.63742 -0.006996 -0.003019 -0.000678
8.50915 8.28117 12.62116 0.004931 -0.015942 -0.007566
10.47871 10.28721 13.30684 -0.005311 -0.002520 0.005959
11.21451 7.55148 12.95786 -0.003941 -0.004787 0.000889
8.31957 11.50614 13.64853 0.001160 -0.013247 0.000450
8.68298 15.89302 13.35124 0.000942 0.013102 0.016668
10.15730 13.51615 13.22705 0.014013 -0.011276 0.006583
-2.52457 18.41234 14.14332 0.000158 0.006883 -0.004880
3.45326 14.16625 13.20722 0.004010 0.000179 -0.002838
1.90582 16.46199 11.38840 0.004005 0.002650 -0.001285
6.72699 13.71460 13.45029 -0.015566 -0.009804 0.011725
2.20425 18.17858 13.64494 0.003008 0.003806 0.000903
7.45256 3.35112 11.22603 -0.005991 -0.001347 -0.008776
5.58110 18.36031 12.00072 -0.004990 0.003179 -0.001802
5.27053 4.70906 11.83272 0.002040 -0.008077 0.005209
5.76411 7.42682 11.57555 0.002704 -0.010700 -0.001969
7.91694 5.70397 12.19198 0.001992 -0.005007 -0.007149
3.90256 9.28641 12.23959 -0.000330 0.002435 0.000110
5.07510 11.92975 12.37249 0.000236 -0.007608 0.003363
6.64106 10.05530 12.55711 -0.000571 0.005309 -0.011907
0.69844 5.09402 13.16945 0.002193 -0.005304 -0.002055
1.06707 9.25176 13.59997 -0.001734 -0.006239 -0.001157
-0.12982 10.58755 11.51412 -0.018042 -0.015363 0.005087
0.50386 13.22242 12.34756 0.008912 0.005733 0.005866
2.32494 11.50991 12.23900 0.010528 -0.001573 0.004916
-1.39616 15.22741 11.19811 0.009946 -0.010348 0.000419
-0.04265 18.64689 12.59002 -0.006227 0.003441 -0.001348
0.40322 15.54158 13.41818 -0.002056 0.000075 0.000196
1.07532 1.74628 12.78707 -0.007466 0.006973 -0.001554
2.47220 4.10283 11.70496 0.001290 -0.004674 -0.004347
4.90010 1.68669 12.05180 -0.003093 -0.007808 0.003984
2.60372 6.85296 11.50460 -0.009065 0.008324 -0.011820
3.52069 10.56342 14.69566 0.003064 -0.004507 -0.023213
9.19871 0.74677 11.72945 0.000142 -0.014890 0.001514
9.53531 6.78852 12.38320 -0.001074 0.003603 0.011438
8.81822 10.06146 12.52537 0.016932 0.007861 0.002780
8.40283 14.30069 12.80348 0.004718 -0.007315 -0.021459
3.59017 12.82282 12.05159 -0.014884 -0.007052 -0.000188
5.27731 15.02952 13.27473 0.009778 0.002906 -0.009488
1.09777 17.16642 12.77267 -0.009033 -0.004750 -0.004194
8.66882 4.02361 12.57468 0.002348 0.002111 0.009230
5.95524 3.15501 12.30286 0.003135 -0.006272 0.004524
6.71064 8.21550 12.95212 -0.002310 0.003560 0.002794
4.02786 7.84394 11.18432 -0.000846 0.006219 -0.022339
6.66563 11.92030 13.16733 -0.001657 0.013357 0.008298
0.94695 3.44579 12.39705 0.001341 -0.009670 0.001296
2.60372 9.99659 13.33245 0.005504 0.007519 0.000321
-0.50072 9.28793 12.83979 -0.006382 0.013592 0.000138
1.69235 14.23830 13.72471 0.000542 0.003934 -0.001127
-0.84708 14.42461 12.62701 -0.012199 -0.003510 -0.001344
4.40023 0.45721 13.39449 -0.002617 0.000985 -0.003010
1.35914 0.00279 12.89845 0.002310 -0.001710 -0.009304
2.40523 5.65424 12.78735 -0.006355 -0.004714 0.004795
11.22581 2.06342 12.84200 -0.003955 -0.004049 -0.009965
-0.81465 5.93487 13.81996 0.002882 0.012823 -0.004386
10.04363 11.88427 14.12025 0.002804 0.004435 -0.007259
9.02423 17.04996 14.56698 0.003554 -0.018585 -0.013302
5.10720 16.19246 14.82228 -0.006054 -0.010489 0.009739
6.86668 3.25608 14.11624 0.007363 0.012333 -0.000538
6.33259 7.83908 14.82354 -0.001873 -0.002811 0.007231
5.55077 12.07817 21.63267 -0.014665 -0.003759 0.003083
1.50558 13.56035 15.53823 0.001338 -0.001049 -0.005232
3.82709 1.50600 14.96213 0.007086 0.004109 -0.002468
3.40989 5.79183 14.44611 -0.002483 0.006742 -0.001933
11.50927 2.31635 14.77858 0.006130 -0.009992 0.003955
-0.69214 6.15014 15.75718 -0.006037 0.003239 0.001794
10.52016 11.97166 16.00858 -0.006745 0.000780 0.002995
8.52117 16.82040 16.43610 0.000952 -0.013712 0.007847
4.15621 9.93617 22.03960 -0.009979 0.001384 -0.001251
5.07246 8.99818 21.24720 -0.004610 -0.000457 -0.004722
4.19618 11.37968 21.50983 0.002970 0.009702 -0.005190
2.71911 9.40623 22.04633 0.002862 0.002645 0.001065
4.27731 16.89716 14.63972 0.001985 -0.002536 0.003616
4.89542 15.64121 15.75217 0.000737 -0.001996 -0.001776
6.01079 16.79488 14.99610 -0.000551 -0.002361 0.003096
7.71653 3.91439 14.43505 -0.005219 -0.005490 -0.001350
6.06721 3.69382 14.74084 -0.003245 -0.000434 -0.000190
7.12274 2.27120 14.53259 0.001001 -0.004768 0.001167
7.04457 8.41018 15.44464 -0.008103 -0.000735 -0.003313
5.32147 8.14689 15.12651 -0.000644 -0.000122 -0.002586
6.45810 6.77922 15.09217 -0.002270 0.011350 0.000694
5.89633 12.09041 22.67865 -0.001517 0.000144 -0.001294
5.49090 13.12287 21.29268 -0.000928 0.000550 -0.000617
6.32835 11.58226 21.03269 0.000272 -0.000670 -0.001496
2.31935 12.86260 15.78162 -0.002830 -0.009937 -0.002752
1.57043 14.40800 16.24042 0.011201 0.002791 0.003901
0.54921 13.05632 15.73565 -0.004310 0.008167 0.003847
3.50099 2.53422 14.74355 0.001116 -0.005880 0.001818
2.98980 1.00488 15.47662 -0.000394 -0.002359 0.001982
4.64348 1.56571 15.70051 -0.001295 -0.002752 -0.000532
3.04901 6.64734 15.04044 -0.000763 0.000556 0.002011
3.24724 4.89471 15.06554 -0.000297 -0.005076 0.000690
4.48975 5.91068 14.30163 0.000671 -0.002147 0.000619
-0.12009 2.96305 15.07218 -0.001398 -0.001128 0.000278
10.60568 2.70848 15.26982 0.001211 -0.001708 0.000441
11.74072 1.33014 15.21576 -0.000824 0.007227 -0.004011
10.86653 6.60529 16.17427 0.001019 -0.000604 0.000370
-0.53368 5.19567 16.28248 -0.000069 -0.002465 0.000406
0.14764 6.81287 16.02364 -0.000983 -0.002025 -0.000281
-1.88772 12.99382 16.41034 -0.000428 0.003036 0.001004
9.74693 11.44199 16.59066 0.002446 0.002255 -0.001571
-0.99959 11.46475 16.22864 0.006730 -0.002844 0.003046
8.08441 17.74998 16.83352 -0.006121 -0.006911 0.003761
7.80237 16.00663 16.60328 0.009481 -0.002515 -0.003325
9.41936 16.61470 17.04190 -0.005204 0.000596 -0.004288
6.12400 9.31903 21.27767 -0.002415 0.000158 0.000612
4.76305 8.95702 20.18879 -0.000639 0.000756 0.001216
5.02795 7.97298 21.64541 -0.000657 0.000821 0.000917
4.51516 9.95801 23.08635 -0.000654 0.000936 -0.000531
3.87360 11.37511 20.45179 -0.001599 -0.000334 -0.002025
3.43827 11.97008 22.05351 -0.000382 -0.000247 -0.001627
2.05644 10.04745 22.64783 -0.000812 -0.000645 -0.000637
2.66787 8.38687 22.45856 -0.000717 0.000638 -0.000160
2.31107 9.37151 21.02216 -0.001351 -0.000487 -0.001086
3.10924 10.57878 15.57170 -0.007916 -0.005326 0.018071
-----------------------------------------------------------------------------------
total drift: 0.262096 -0.113093 0.012684
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1152.5401338227 eV
energy without entropy= -1152.4439179506 energy(sigma->0) = -1152.50806187
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volume of typ 1: 6.6 %
volume of typ 2: 3.9 %
volume of typ 3: 1.0 %
volume of typ 4: 2.6 %
volume of typ 5: 0.5 %
volume of typ 6: 0.1 %
total charge
# of ion s p d tot
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1 1.012 0.891 9.977 11.879
2 0.984 1.137 9.971 12.092
3 1.065 0.825 9.973 11.863
4 0.987 1.055 9.964 12.006
5 0.993 1.031 9.962 11.986
6 1.039 0.905 9.950 11.894
7 1.085 0.851 9.946 11.882
8 0.993 1.006 9.949 11.948
9 0.984 1.072 9.963 12.020
10 0.984 1.135 9.970 12.089
11 0.983 1.144 9.969 12.097
12 1.111 0.688 10.032 11.831
13 0.991 1.057 9.965 12.013
14 0.989 1.048 9.962 11.999
15 1.031 0.955 9.955 11.940
16 0.939 0.836 10.094 11.869
17 1.089 0.848 9.946 11.882
18 0.995 1.042 9.962 11.999
19 0.989 1.071 9.964 12.025
20 1.026 0.987 9.957 11.970
21 0.986 1.141 9.971 12.098
22 1.086 0.850 9.946 11.882
23 1.003 1.042 9.969 12.014
24 0.977 1.080 9.963 12.021
25 0.935 0.939 10.092 11.966
26 0.975 1.143 9.969 12.088
27 0.983 1.091 9.971 12.045
28 0.984 1.061 9.965 12.010
29 0.977 1.139 9.970 12.086
30 0.982 1.145 9.970 12.097
31 0.983 1.060 9.963 12.006
32 1.029 0.967 9.955 11.950
33 0.991 0.996 9.960 11.947
34 1.125 0.746 9.957 11.829
35 1.086 0.850 9.946 11.882
36 1.083 0.851 9.946 11.881
37 0.978 1.143 9.970 12.091
38 1.008 1.056 9.951 12.015
39 0.991 1.081 9.967 12.039
40 1.023 0.967 9.957 11.947
41 0.988 0.951 10.005 11.944
42 1.087 0.848 9.946 11.881
43 0.993 1.132 9.972 12.097
44 0.997 1.060 9.970 12.027
45 0.988 1.049 9.993 12.030
46 0.986 1.086 9.964 12.035
47 0.979 1.143 9.969 12.092
48 1.091 0.843 9.947 11.881
49 1.007 0.970 9.951 11.927
50 0.996 1.050 9.969 12.015
51 0.992 0.993 9.960 11.944
52 1.090 0.845 9.947 11.882
53 0.997 1.034 9.950 11.981
54 1.091 0.847 9.947 11.885
55 0.759 0.858 0.174 1.791
56 0.739 0.911 0.061 1.711
57 0.735 0.907 0.061 1.703
58 0.748 0.858 0.059 1.665
59 0.740 0.929 0.067 1.736
60 0.740 0.919 0.065 1.723
61 0.754 0.867 0.047 1.667
62 0.839 0.703 0.030 1.571
63 0.760 0.865 0.066 1.691
64 0.739 0.908 0.061 1.708
65 0.739 0.907 0.061 1.707
66 0.745 0.869 0.061 1.675
67 0.729 0.829 0.136 1.694
68 0.742 0.892 0.058 1.691
69 0.753 0.833 0.052 1.638
70 0.843 0.700 0.031 1.574
71 0.748 0.863 0.062 1.673
72 0.705 0.908 0.191 1.804
73 0.741 0.947 0.064 1.751
74 0.750 0.885 0.054 1.689
75 0.733 0.939 0.051 1.722
76 0.757 0.849 0.061 1.668
77 0.837 0.705 0.030 1.572
78 0.843 0.700 0.031 1.574
79 0.754 0.847 0.059 1.660
80 0.658 0.873 0.333 1.865
81 0.736 0.855 0.051 1.642
82 0.740 0.914 0.061 1.715
83 0.738 0.911 0.067 1.716
84 0.750 0.855 0.059 1.664
85 0.739 0.921 0.065 1.725
86 0.754 0.872 0.058 1.684
87 0.744 0.904 0.061 1.709
88 0.762 0.840 0.062 1.664
89 0.835 0.708 0.029 1.572
90 0.749 0.886 0.066 1.701
91 0.838 0.704 0.030 1.572
92 0.751 0.875 0.064 1.691
93 0.752 0.853 0.060 1.664
94 0.836 0.707 0.030 1.574
95 0.740 0.906 0.057 1.702
96 0.748 0.892 0.067 1.707
97 1.250 2.868 0.003 4.122
98 1.247 2.900 0.003 4.150
99 1.240 2.922 0.002 4.164
100 1.241 2.896 0.002 4.139
101 1.243 2.931 0.004 4.177
102 1.238 2.943 0.002 4.183
103 1.237 2.925 0.002 4.164
104 1.240 2.888 0.002 4.129
105 1.242 2.938 0.003 4.183
106 1.241 2.922 0.002 4.165
107 1.238 2.901 0.002 4.141
108 1.243 2.922 0.002 4.167
109 1.242 2.905 0.002 4.149
110 1.240 2.945 0.003 4.189
111 1.243 2.893 0.002 4.138
112 1.250 2.886 0.004 4.141
113 1.253 2.883 0.004 4.139
114 1.259 2.864 0.005 4.128
115 1.261 2.861 0.005 4.126
116 1.246 2.894 0.002 4.143
117 1.253 2.877 0.003 4.133
118 1.248 2.903 0.003 4.154
119 1.250 2.933 0.003 4.186
120 1.251 2.888 0.003 4.142
121 1.236 2.932 0.002 4.170
122 1.241 2.907 0.002 4.150
123 1.252 2.904 0.005 4.161
124 1.242 2.915 0.003 4.160
125 1.241 2.953 0.004 4.197
126 1.246 2.942 0.004 4.193
127 1.240 2.916 0.002 4.159
128 1.237 2.912 0.002 4.151
129 1.240 2.910 0.002 4.152
130 1.241 2.950 0.004 4.196
131 1.247 2.865 0.002 4.114
132 1.249 2.901 0.003 4.153
133 1.242 2.933 0.008 4.183
134 0.454 0.571 0.257 1.282
135 0.410 0.522 0.241 1.173
136 0.427 0.529 0.233 1.190
137 0.431 0.503 0.217 1.151
138 0.473 0.607 0.264 1.343
139 0.455 0.498 0.195 1.148
140 0.420 0.575 0.306 1.300
141 0.381 0.481 0.232 1.094
142 0.442 0.577 0.260 1.279
143 0.461 0.547 0.229 1.237
144 0.444 0.558 0.256 1.258
145 0.408 0.542 0.279 1.229
146 0.427 0.605 0.327 1.359
147 0.426 0.594 0.311 1.331
148 0.397 0.521 0.261 1.178
149 0.461 0.504 0.199 1.163
150 0.412 0.566 0.296 1.274
151 0.461 0.569 0.242 1.272
152 0.435 0.589 0.291 1.315
153 0.467 0.572 0.246 1.285
154 0.456 0.571 0.251 1.278
155 0.451 0.530 0.219 1.200
156 0.459 0.554 0.234 1.248
157 0.488 0.595 0.253 1.336
158 0.669 1.490 0.016 2.175
159 0.670 1.474 0.016 2.159
160 0.669 1.491 0.016 2.176
161 0.670 1.500 0.026 2.196
162 0.669 1.492 0.016 2.177
163 0.669 1.484 0.016 2.169
164 0.670 1.493 0.016 2.179
165 0.671 1.483 0.016 2.170
166 0.669 1.489 0.016 2.173
167 0.668 1.491 0.016 2.175
168 0.668 1.489 0.016 2.172
169 0.662 1.465 0.034 2.161
170 0.673 1.499 0.026 2.197
171 0.669 1.479 0.030 2.178
172 0.673 1.498 0.026 2.197
173 0.158 0.002 0.000 0.161
174 0.161 0.002 0.000 0.164
175 0.162 0.002 0.000 0.164
176 0.158 0.002 0.000 0.160
177 0.158 0.002 0.000 0.161
178 0.161 0.002 0.000 0.163
179 0.161 0.002 0.000 0.163
180 0.161 0.002 0.000 0.163
181 0.161 0.002 0.000 0.164
182 0.165 0.002 0.000 0.167
183 0.165 0.002 0.000 0.167
184 0.166 0.002 0.000 0.168
185 0.161 0.002 0.000 0.164
186 0.160 0.002 0.000 0.162
187 0.162 0.002 0.000 0.164
188 0.163 0.002 0.000 0.165
189 0.161 0.002 0.000 0.163
190 0.161 0.002 0.000 0.163
191 0.161 0.002 0.000 0.163
192 0.161 0.002 0.000 0.163
193 0.162 0.002 0.000 0.165
194 0.162 0.002 0.000 0.164
195 0.162 0.002 0.000 0.165
196 0.160 0.002 0.000 0.162
197 0.162 0.002 0.000 0.164
198 0.161 0.002 0.000 0.164
199 0.161 0.002 0.000 0.163
200 0.162 0.002 0.000 0.164
201 0.160 0.002 0.000 0.163
202 0.161 0.002 0.000 0.163
203 0.161 0.002 0.000 0.163
204 0.162 0.002 0.000 0.164
205 0.160 0.002 0.000 0.163
206 0.165 0.002 0.000 0.168
207 0.165 0.002 0.000 0.167
208 0.165 0.002 0.000 0.167
209 0.167 0.002 0.000 0.169
210 0.166 0.002 0.000 0.168
211 0.166 0.002 0.000 0.169
212 0.165 0.002 0.000 0.167
213 0.165 0.002 0.000 0.167
214 0.165 0.002 0.000 0.167
215 0.156 0.006 0.000 0.163
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tot 160.18 232.98 547.70 940.86
total amount of memory used by VASP MPI-rank0 1950349. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 34848. kBytes
fftplans : 109433. kBytes
grid : 310149. kBytes
one-center: 3343. kBytes
wavefun : 1462576. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1076.460
User time (sec): 1050.328
System time (sec): 26.133
Elapsed time (sec): 1076.846
Maximum memory used (kb): 2771952.
Average memory used (kb): N/A
Minor page faults: 221161
Major page faults: 0
Voluntary context switches: 14116