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 2024.03.25 23:02:16
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = * Si31C26O39H82, nVE 200fs, 2fs (test-1)
PREC = Normal
ENCUT = 400.000
IBRION = 0
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = -3
POTIM = 2
NBLOCK = 10
TEBEG = 298.0
NWRITE = -1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.77 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 = 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 = 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 = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: * Si31C26O39H82, nVE 200fs, 2fs (test-1)
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 0.169 0.186 0.013- 32 1.89 37 1.96 36 1.98 58 1.99
2 0.427 0.069 0.399- 40 1.89 33 1.93 61 1.98 82 2.03
3 0.127 0.433 0.155- 45 1.79 58 1.88 60 1.93 68 1.99
4 0.376 0.351 0.269- 34 1.79 59 1.83 60 1.89 33 1.94
5 0.160 0.144 0.507- 62 1.87 63 1.87 61 2.05 65 2.08
6 0.393 0.106 0.856- 85 1.83 36 1.87 64 1.96 74 2.06
7 0.099 0.433 0.608- 51 1.90 35 1.91 65 2.04 43 2.07
8 0.349 0.364 0.725- 66 1.87 35 1.92 67 1.96 64 2.08
9 0.176 0.667 0.007- 68 1.88 78 1.96 77 2.04 39 2.06
10 0.398 0.600 0.382- 38 1.83 59 1.91 91 1.99 70 2.02
11 0.086 0.923 0.125- 41 1.86 90 1.97 39 1.97 32 2.01
12 0.299 0.827 0.224- 40 1.89 69 1.93 38 1.96 41 2.04
13 0.424 0.594 0.863- 72 1.90 77 1.94 96 1.96 66 2.00
14 0.066 0.907 0.631- 56 1.89 76 1.91 73 2.00 63 2.02
15 0.332 0.846 0.749- 75 1.79 74 1.89 76 1.91 72 2.02
16 0.618 0.187 0.971- 85 1.83 52 1.84 79 1.95 80 2.06
17 0.921 0.068 0.391- 47 1.85 44 1.94 89 1.96 62 2.00
18 0.583 0.443 0.093- 80 1.86 34 1.87 46 1.90 86 1.99
19 0.850 0.374 0.273- 45 1.78 81 1.86 46 1.93 44 1.98
20 0.685 0.098 0.541- 83 1.77 49 1.85 82 1.93 47 2.03
21 0.894 0.062 0.889- 52 1.83 48 1.95 37 2.08 94 2.14
22 0.611 0.399 0.605- 49 1.84 84 1.85 92 1.91 67 1.99
23 0.836 0.326 0.766- 51 1.90 50 1.94 84 2.05 48 2.20
24 0.651 0.688 0.982- 96 1.83 86 1.83 88 2.02 57 2.04
25 0.924 0.635 0.351- 54 1.86 87 1.88 81 2.00 71 2.16
26 0.545 0.925 0.088- 88 1.87 53 1.96 79 2.07 69 2.12
27 0.829 0.855 0.218- 89 1.84 90 1.90 87 1.99 53 2.09
28 0.667 0.665 0.481- 55 1.76 91 1.91 54 1.99 92 1.99
29 0.911 0.564 0.903- 93 1.84 57 1.90 50 2.06 78 2.07
30 0.585 0.888 0.672- 95 1.75 55 1.79 83 1.84 75 1.99
31 0.811 0.801 0.796- 94 1.85 56 1.87 93 2.01 95 2.06
32 0.139 0.087 0.139- 163 1.09 147 1.09 1 1.89 11 2.01
33 0.422 0.192 0.288- 164 1.09 148 1.09 2 1.93 4 1.94
34 0.437 0.390 0.133- 149 1.09 165 1.09 4 1.79 18 1.87
35 0.203 0.440 0.734- 166 1.09 150 1.10 7 1.91 8 1.92
36 0.338 0.174 0.991- 151 1.09 167 1.09 6 1.87 1 1.98
37 0.063 0.120 0.900- 152 1.09 168 1.10 1 1.96 21 2.08
38 0.333 0.665 0.254- 169 1.08 153 1.10 10 1.83 12 1.96
39 0.143 0.840 0.989- 154 1.08 170 1.09 11 1.97 9 2.06
40 0.364 0.942 0.320- 107 1.09 97 1.09 117 1.10 127 1.10 12 1.89 2 1.89
41 0.126 0.837 0.253- 98 1.08 118 1.10 128 1.10 108 1.10 11 1.86 12 2.04
42 0.164 0.701 0.495- 155 1.09 171 1.09 73 1.63 71 1.67 43 1.68 70 1.69
43 0.078 0.603 0.560- 172 1.08 156 1.09 42 1.68 7 2.07
44 0.877 0.215 0.326- 129 1.09 119 1.10 99 1.10 109 1.11 17 1.94 19 1.98
45 0.984 0.404 0.204- 120 1.09 110 1.10 100 1.10 130 1.10 19 1.78 3 1.79
46 0.711 0.402 0.187- 111 1.11 131 1.11 121 1.11 101 1.11 18 1.90 19 1.93
47 0.859 0.091 0.536- 157 1.08 173 1.10 17 1.85 20 2.03
48 0.847 0.138 0.747- 174 1.08 158 1.08 21 1.95 23 2.20
49 0.645 0.250 0.564- 112 1.09 132 1.09 102 1.09 122 1.10 22 1.84 20 1.85
50 0.877 0.391 0.915- 175 1.08 159 1.09 23 1.94 29 2.06
51 0.961 0.383 0.679- 123 1.10 103 1.10 133 1.10 113 1.11 7 1.90 23 1.90
52 0.761 0.127 0.941- 134 1.10 124 1.10 114 1.11 104 1.13 21 1.83 16 1.84
53 0.650 0.867 0.206- 160 1.08 176 1.09 26 1.96 27 2.09
54 0.821 0.724 0.436- 161 1.09 177 1.09 25 1.86 28 1.99
55 0.631 0.771 0.583- 105 1.10 135 1.10 125 1.11 115 1.11 28 1.76 30 1.79
56 0.930 0.859 0.706- 136 1.09 116 1.09 106 1.09 126 1.10 31 1.87 14 1.89
57 0.820 0.648 0.008- 162 1.08 178 1.09 29 1.90 24 2.04
58 0.140 0.354 0.014- 3 1.88 1 1.99
59 0.447 0.443 0.376- 4 1.83 10 1.91
60 0.215 0.367 0.278- 4 1.89 3 1.93
61 0.329 0.102 0.535- 2 1.98 5 2.05
62 0.093 0.066 0.384- 137 1.03 142 1.05 5 1.87 17 2.00
63 0.068 0.081 0.622- 5 1.87 14 2.02
64 0.324 0.187 0.726- 6 1.96 8 2.08
65 0.146 0.321 0.482- 7 2.04 5 2.08
66 0.417 0.423 0.858- 8 1.87 13 2.00
67 0.442 0.422 0.596- 8 1.96 22 1.99
68 0.135 0.604 0.150- 9 1.88 3 1.99
69 0.373 0.866 0.080- 12 1.93 26 2.12
70 0.274 0.606 0.503- 42 1.69 10 2.02
71 0.108 0.651 0.373- 42 1.67 25 2.16
72 0.354 0.674 0.740- 13 1.90 15 2.02
73 0.070 0.805 0.493- 42 1.63 14 2.00
74 0.384 0.930 0.878- 143 1.03 138 1.05 15 1.89 6 2.06
75 0.418 0.910 0.640- 15 1.79 30 1.99
76 0.169 0.867 0.754- 14 1.91 15 1.91
77 0.350 0.647 0.003- 13 1.94 9 2.04
78 0.087 0.586 0.890- 9 1.96 29 2.07
79 0.546 0.103 0.097- 16 1.95 26 2.07
80 0.615 0.363 0.958- 18 1.86 16 2.06
81 0.863 0.480 0.392- 19 1.86 25 2.00
82 0.595 0.026 0.422- 20 1.93 2 2.03
83 0.659 0.028 0.673- 20 1.77 30 1.84
84 0.678 0.401 0.749- 22 1.85 23 2.05
85 0.546 0.139 0.840- 16 1.83 6 1.83
86 0.569 0.614 0.094- 24 1.83 18 1.99
87 0.880 0.692 0.206- 25 1.88 27 1.99
88 0.622 0.859 0.963- 26 1.87 24 2.02
89 0.859 0.914 0.362- 27 1.84 17 1.96
90 0.918 0.941 0.110- 144 0.99 139 1.05 27 1.90 11 1.97
91 0.540 0.694 0.380- 28 1.91 10 1.99
92 0.700 0.500 0.509- 145 1.05 140 1.05 22 1.91 28 1.99
93 0.842 0.632 0.777- 29 1.84 31 2.01
94 0.869 0.882 0.921- 141 1.05 146 1.06 31 1.85 21 2.14
95 0.637 0.835 0.803- 30 1.75 31 2.06
96 0.590 0.625 0.851- 24 1.83 13 1.96
97 0.426 0.958 0.252- 40 1.09
98 0.141 0.917 0.298- 41 1.08
99 0.967 0.225 0.297- 44 1.10
100 0.993 0.477 0.264- 45 1.10
101 0.766 0.401 0.109- 46 1.11
102 0.610 0.221 0.646- 49 1.09
103 0.003 0.300 0.697- 51 1.10
104 0.765 0.082 0.026- 52 1.13
105 0.541 0.763 0.556- 55 1.10
106 0.970 0.890 0.786- 56 1.09
107 0.297 0.999 0.288- 40 1.09
108 0.139 0.786 0.332- 41 1.10
109 0.784 0.202 0.345- 44 1.11
110 0.023 0.339 0.260- 45 1.10
111 0.720 0.495 0.205- 46 1.11
112 0.730 0.268 0.597- 49 1.09
113 0.929 0.348 0.596- 51 1.11
114 0.762 0.181 0.862- 52 1.11
115 0.617 0.705 0.651- 55 1.11
116 0.967 0.772 0.709- 56 1.09
117 0.308 0.919 0.393- 40 1.10
118 0.035 0.835 0.278- 41 1.10
119 0.855 0.176 0.243- 44 1.10
120 0.968 0.338 0.140- 45 1.09
121 0.659 0.393 0.267- 46 1.11
122 0.559 0.242 0.525- 49 1.10
123 0.993 0.427 0.757- 51 1.10
124 0.807 0.197 0.987- 52 1.10
125 0.656 0.835 0.517- 55 1.11
126 0.888 0.837 0.625- 56 1.10
127 0.424 0.881 0.359- 40 1.10
128 0.117 0.759 0.200- 41 1.10
129 0.889 0.250 0.412- 44 1.09
130 0.946 0.463 0.140- 45 1.10
131 0.692 0.309 0.175- 46 1.11
132 0.675 0.271 0.478- 49 1.09
133 0.912 0.461 0.657- 51 1.10
134 0.717 0.053 0.905- 52 1.10
135 0.719 0.775 0.618- 55 1.10
136 0.887 0.942 0.696- 56 1.09
137 0.121 0.982 0.386- 62 1.03
138 0.467 0.900 0.898- 74 1.05
139 0.897 0.028 0.119- 90 1.05
140 0.785 0.497 0.543- 92 1.05
141 0.948 0.845 0.945- 94 1.05
142 0.120 0.104 0.306- 62 1.05
143 0.331 0.913 0.947- 74 1.03
144 0.897 0.917 0.031- 90 0.99
145 0.703 0.461 0.428- 92 1.05
146 0.809 0.873 0.989- 94 1.06
147 0.053 0.100 0.105- 32 1.09
148 0.330 0.181 0.302- 33 1.09
149 0.435 0.475 0.173- 34 1.09
150 0.158 0.404 0.809- 35 1.10
151 0.372 0.124 0.063- 36 1.09
152 0.017 0.199 0.920- 37 1.09
153 0.263 0.679 0.316- 38 1.10
154 0.221 0.881 0.961- 39 1.08
155 0.223 0.754 0.447- 42 1.09
156 0.142 0.614 0.628- 43 1.09
157 0.886 0.022 0.592- 47 1.08
158 0.763 0.106 0.723- 48 1.08
159 0.805 0.378 0.974- 50 1.09
160 0.666 0.804 0.140- 53 1.08
161 0.846 0.660 0.500- 54 1.09
162 0.828 0.710 0.939- 57 1.08
163 0.218 0.048 0.106- 32 1.09
164 0.482 0.230 0.349- 33 1.09
165 0.488 0.314 0.151- 34 1.09
166 0.220 0.530 0.752- 35 1.09
167 0.374 0.260 0.996- 36 1.09
168 0.072 0.044 0.956- 37 1.10
169 0.420 0.699 0.247- 38 1.08
170 0.080 0.850 0.920- 39 1.09
171 0.189 0.735 0.579- 42 1.09
172 0.086 0.564 0.476- 43 1.08
173 0.893 0.173 0.569- 47 1.10
174 0.908 0.117 0.680- 48 1.08
175 0.952 0.347 0.948- 50 1.08
176 0.671 0.959 0.209- 53 1.09
177 0.778 0.723 0.352- 54 1.09
178 0.782 0.562 0.018- 57 1.09
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1573.0377
direct lattice vectors reciprocal lattice vectors
11.630000000 0.000000000 0.000000000 0.085984523 0.000000000 0.000000000
0.000000000 11.630000000 0.000000000 0.000000000 0.085984523 0.000000000
0.000000000 0.000000000 11.630000000 0.000000000 0.000000000 0.085984523
length of vectors
11.630000000 11.630000000 11.630000000 0.085984523 0.085984523 0.085984523
position of ions in fractional coordinates (direct lattice)
0.169172120 0.185767680 0.012513930
0.426895650 0.068740310 0.399285670
0.126814800 0.433028900 0.154585000
0.376344310 0.351121670 0.268994940
0.160466270 0.144048570 0.506969220
0.392921090 0.105835170 0.856253060
0.099023650 0.432970250 0.608097720
0.349325190 0.363779020 0.724994590
0.176058590 0.667428140 0.007407320
0.397699690 0.600131020 0.381662820
0.085689960 0.923408830 0.124808930
0.299177860 0.827444080 0.224166810
0.424336320 0.594404430 0.863427930
0.066431880 0.907093530 0.631293510
0.331697270 0.845699520 0.749240210
0.618073190 0.186896260 0.971037570
0.920900340 0.067526630 0.390882170
0.583224630 0.442843940 0.093006110
0.850395560 0.373772540 0.272675130
0.685448600 0.098369100 0.540825140
0.894153520 0.061609710 0.889228070
0.611368750 0.399479760 0.604595690
0.835662860 0.325715960 0.766440470
0.650575700 0.688046170 0.982377940
0.923714610 0.635499910 0.351147160
0.544821990 0.925145840 0.087734590
0.829361080 0.855471300 0.217935920
0.666865510 0.665454250 0.481268790
0.911407760 0.563915770 0.902610490
0.585119070 0.887776300 0.672247370
0.810969270 0.801053200 0.796415150
0.139482520 0.086990650 0.138569920
0.421960230 0.191547330 0.288183660
0.436602880 0.390363020 0.132985190
0.203127990 0.439548420 0.734485470
0.337798240 0.173551100 0.991200000
0.062752850 0.119876270 0.900053720
0.333073630 0.664991300 0.253795540
0.143431750 0.840110150 0.988646600
0.363500040 0.941520030 0.320000400
0.126183600 0.836710300 0.253153110
0.163620620 0.700525920 0.495288090
0.078485540 0.603314330 0.560149420
0.876784470 0.214700120 0.326188200
0.983997720 0.404100020 0.204396650
0.710579450 0.402018090 0.187433470
0.859386300 0.091109350 0.535989840
0.846704910 0.137918180 0.747341810
0.644627920 0.250471970 0.563941310
0.876751440 0.390503050 0.914541180
0.961121960 0.382945450 0.679085320
0.761416750 0.127486680 0.941022580
0.650303090 0.867488510 0.206113140
0.820837340 0.723532880 0.435744810
0.631477780 0.771304370 0.582950550
0.930222740 0.859071380 0.706149910
0.819735550 0.647918710 0.008419260
0.139729990 0.353988510 0.014291730
0.447043290 0.443375470 0.375516650
0.215107740 0.366768830 0.277942390
0.329159730 0.101777240 0.534626810
0.093014320 0.065849760 0.383796430
0.067503300 0.080646780 0.622178790
0.323717510 0.186589280 0.725705450
0.145828550 0.320773300 0.481825380
0.416708380 0.422634520 0.858255290
0.441800650 0.421557900 0.596294030
0.135014630 0.603658710 0.150030600
0.372735780 0.866336630 0.080123920
0.273579260 0.606209180 0.503062150
0.107847450 0.651040930 0.372571910
0.353577880 0.673653200 0.739661320
0.070051250 0.804746670 0.493378910
0.384288630 0.929804660 0.877565940
0.418490840 0.910375400 0.639554820
0.168722640 0.867410700 0.753551030
0.349920710 0.646723850 0.002768020
0.087142010 0.586491240 0.889635350
0.546263030 0.102963540 0.097397820
0.614739470 0.363250530 0.958055490
0.862753740 0.479819620 0.391966740
0.594765490 0.025672700 0.422460090
0.659036700 0.027846030 0.672898290
0.677510720 0.400637680 0.748976590
0.545908770 0.139314900 0.839780570
0.568518460 0.613626030 0.094092470
0.880266840 0.692231830 0.205682760
0.621610530 0.858533290 0.962907910
0.858582560 0.913569400 0.362082650
0.917987270 0.940961880 0.110174540
0.540489880 0.694373120 0.380407830
0.700255730 0.499928750 0.509435360
0.841699480 0.631633050 0.777289780
0.869021670 0.882217550 0.920679880
0.637364960 0.834684170 0.802925070
0.589821690 0.625471090 0.851487440
0.426058780 0.958268710 0.251783710
0.141397070 0.916759430 0.297588630
0.966580810 0.224786670 0.297275230
0.992533940 0.476632220 0.264430670
0.765691000 0.401284950 0.109318190
0.610195040 0.221113060 0.646182580
0.002860690 0.299898250 0.697165130
0.765479770 0.081856660 0.026313480
0.541212180 0.762581590 0.556389020
0.969669880 0.890419310 0.785615000
0.296774970 0.999357600 0.288321390
0.138929820 0.786146140 0.331993870
0.784288770 0.201895390 0.345449380
0.023378120 0.339418300 0.260380080
0.720160520 0.495028060 0.205368920
0.730068220 0.267747520 0.597203890
0.929418590 0.348457120 0.596324440
0.761731730 0.180785700 0.862097590
0.616900030 0.705225590 0.650533490
0.966785190 0.772470420 0.708891300
0.307939830 0.918850460 0.392643760
0.035102420 0.834996500 0.277977210
0.855481090 0.176233450 0.242814370
0.968390460 0.337547510 0.139698040
0.658528270 0.393110970 0.267017470
0.558937450 0.242256880 0.525217560
0.992514700 0.426671110 0.756551930
0.806859880 0.197098800 0.986650160
0.655998710 0.835365420 0.516868560
0.888103380 0.837498120 0.624613520
0.424087760 0.880519860 0.359131370
0.117073110 0.759388600 0.199638590
0.888936740 0.249908870 0.412477770
0.946428020 0.462988220 0.140325020
0.691809170 0.309499880 0.174510390
0.674758750 0.271303970 0.477744670
0.911555760 0.460707070 0.656604020
0.716831890 0.052986050 0.904558240
0.719190590 0.775428820 0.618279210
0.887493790 0.941942070 0.695963850
0.120799400 0.981563260 0.386451360
0.467086580 0.900396430 0.897755920
0.897410840 0.028102840 0.119014130
0.784534010 0.496877900 0.542683820
0.947713260 0.845156050 0.945325490
0.119946150 0.103724350 0.306443510
0.331215140 0.912965740 0.946984630
0.896894890 0.916572570 0.031377920
0.703184650 0.460992860 0.428188310
0.808694010 0.872726740 0.988548420
0.052749450 0.099991280 0.105300530
0.329757170 0.180725540 0.301801980
0.434598890 0.474930970 0.173092400
0.157828620 0.404475520 0.809485950
0.371811280 0.124238820 0.063047330
0.017243770 0.198937240 0.920091150
0.263206640 0.678977730 0.315510270
0.221489260 0.881235950 0.960638390
0.222850660 0.754401050 0.446823680
0.141990730 0.614079040 0.628496680
0.886411780 0.021814810 0.592044150
0.762581070 0.105707420 0.723242280
0.805123930 0.378488240 0.973618750
0.665578670 0.804009160 0.139519810
0.845980030 0.659919120 0.499533260
0.827930080 0.709561210 0.938939510
0.218063480 0.047893120 0.105672210
0.481743840 0.229837950 0.348952770
0.487564110 0.313829440 0.151479840
0.219579620 0.530394490 0.751768980
0.373643970 0.259856000 0.995957400
0.071573190 0.044320990 0.955611220
0.419620950 0.698759390 0.246918220
0.079995360 0.849942030 0.920162440
0.188861730 0.734625680 0.579222510
0.086167300 0.563830200 0.476467890
0.893346910 0.172577330 0.569100330
0.908168620 0.117083330 0.680459910
0.951761940 0.346637590 0.947583110
0.671356630 0.959006230 0.209164330
0.778354590 0.723063370 0.352201810
0.781747610 0.562326320 0.018030550
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042992261 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.042992261 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.042992261 0.000000000 0.000000000 0.500000000
Length of vectors
0.042992261 0.042992261 0.042992261
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042992 0.000000 0.000000 1.000000
0.000000 0.042992 0.000000 1.000000
0.000000 0.000000 0.042992 1.000000
0.042992 0.042992 0.000000 1.000000
0.000000 0.042992 0.042992 1.000000
0.042992 0.000000 0.042992 1.000000
0.042992 0.042992 0.042992 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 364
number of dos NEDOS = 301 number of ions NIONS = 178
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 1563 max aug-charges IRDMAX= 4790
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 31 26 39 82
NGX,Y,Z is equivalent to a cutoff of 8.58, 8.58, 8.58 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.15, 17.15, 17.15 a.u.
SYSTEM = unknown system
POSCAR = * Si31C26O39H82, nVE 200fs, 2fs (test-1)
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. 18.97 18.97 18.97*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-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 10; KBLOCK = 1 inner block; outer block
IBRION = 0 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 = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 2.0000 time-step for ionic-motion
TEIN = 298.0 initial temperature
TEBEG = 298.0; TEEND = 298.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.31E+46 mass= -0.309E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 12.01 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 544.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.69E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 8.84 59.64
Fermi-wavevector in a.u.,A,eV,Ry = 1.149110 2.171502 17.965849 1.320453
Thomas-Fermi vector in A = 2.285781
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
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using a microcanonical ensemble
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 92
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 : 1573.04
direct lattice vectors reciprocal lattice vectors
11.630000000 0.000000000 0.000000000 0.085984523 0.000000000 0.000000000
0.000000000 11.630000000 0.000000000 0.000000000 0.085984523 0.000000000
0.000000000 0.000000000 11.630000000 0.000000000 0.000000000 0.085984523
length of vectors
11.630000000 11.630000000 11.630000000 0.085984523 0.085984523 0.085984523
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04299226 0.00000000 0.00000000 0.125
0.00000000 0.04299226 0.00000000 0.125
0.00000000 0.00000000 0.04299226 0.125
0.04299226 0.04299226 0.00000000 0.125
0.00000000 0.04299226 0.04299226 0.125
0.04299226 0.00000000 0.04299226 0.125
0.04299226 0.04299226 0.04299226 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.16917212 0.18576768 0.01251393
0.42689565 0.06874031 0.39928567
0.12681480 0.43302890 0.15458500
0.37634431 0.35112167 0.26899494
0.16046627 0.14404857 0.50696922
0.39292109 0.10583517 0.85625306
0.09902365 0.43297025 0.60809772
0.34932519 0.36377902 0.72499459
0.17605859 0.66742814 0.00740732
0.39769969 0.60013102 0.38166282
0.08568996 0.92340883 0.12480893
0.29917786 0.82744408 0.22416681
0.42433632 0.59440443 0.86342793
0.06643188 0.90709353 0.63129351
0.33169727 0.84569952 0.74924021
0.61807319 0.18689626 0.97103757
0.92090034 0.06752663 0.39088217
0.58322463 0.44284394 0.09300611
0.85039556 0.37377254 0.27267513
0.68544860 0.09836910 0.54082514
0.89415352 0.06160971 0.88922807
0.61136875 0.39947976 0.60459569
0.83566286 0.32571596 0.76644047
0.65057570 0.68804617 0.98237794
0.92371461 0.63549991 0.35114716
0.54482199 0.92514584 0.08773459
0.82936108 0.85547130 0.21793592
0.66686551 0.66545425 0.48126879
0.91140776 0.56391577 0.90261049
0.58511907 0.88777630 0.67224737
0.81096927 0.80105320 0.79641515
0.13948252 0.08699065 0.13856992
0.42196023 0.19154733 0.28818366
0.43660288 0.39036302 0.13298519
0.20312799 0.43954842 0.73448547
0.33779824 0.17355110 0.99120000
0.06275285 0.11987627 0.90005372
0.33307363 0.66499130 0.25379554
0.14343175 0.84011015 0.98864660
0.36350004 0.94152003 0.32000040
0.12618360 0.83671030 0.25315311
0.16362062 0.70052592 0.49528809
0.07848554 0.60331433 0.56014942
0.87678447 0.21470012 0.32618820
0.98399772 0.40410002 0.20439665
0.71057945 0.40201809 0.18743347
0.85938630 0.09110935 0.53598984
0.84670491 0.13791818 0.74734181
0.64462792 0.25047197 0.56394131
0.87675144 0.39050305 0.91454118
0.96112196 0.38294545 0.67908532
0.76141675 0.12748668 0.94102258
0.65030309 0.86748851 0.20611314
0.82083734 0.72353288 0.43574481
0.63147778 0.77130437 0.58295055
0.93022274 0.85907138 0.70614991
0.81973555 0.64791871 0.00841926
0.13972999 0.35398851 0.01429173
0.44704329 0.44337547 0.37551665
0.21510774 0.36676883 0.27794239
0.32915973 0.10177724 0.53462681
0.09301432 0.06584976 0.38379643
0.06750330 0.08064678 0.62217879
0.32371751 0.18658928 0.72570545
0.14582855 0.32077330 0.48182538
0.41670838 0.42263452 0.85825529
0.44180065 0.42155790 0.59629403
0.13501463 0.60365871 0.15003060
0.37273578 0.86633663 0.08012392
0.27357926 0.60620918 0.50306215
0.10784745 0.65104093 0.37257191
0.35357788 0.67365320 0.73966132
0.07005125 0.80474667 0.49337891
0.38428863 0.92980466 0.87756594
0.41849084 0.91037540 0.63955482
0.16872264 0.86741070 0.75355103
0.34992071 0.64672385 0.00276802
0.08714201 0.58649124 0.88963535
0.54626303 0.10296354 0.09739782
0.61473947 0.36325053 0.95805549
0.86275374 0.47981962 0.39196674
0.59476549 0.02567270 0.42246009
0.65903670 0.02784603 0.67289829
0.67751072 0.40063768 0.74897659
0.54590877 0.13931490 0.83978057
0.56851846 0.61362603 0.09409247
0.88026684 0.69223183 0.20568276
0.62161053 0.85853329 0.96290791
0.85858256 0.91356940 0.36208265
0.91798727 0.94096188 0.11017454
0.54048988 0.69437312 0.38040783
0.70025573 0.49992875 0.50943536
0.84169948 0.63163305 0.77728978
0.86902167 0.88221755 0.92067988
0.63736496 0.83468417 0.80292507
0.58982169 0.62547109 0.85148744
0.42605878 0.95826871 0.25178371
0.14139707 0.91675943 0.29758863
0.96658081 0.22478667 0.29727523
0.99253394 0.47663222 0.26443067
0.76569100 0.40128495 0.10931819
0.61019504 0.22111306 0.64618258
0.00286069 0.29989825 0.69716513
0.76547977 0.08185666 0.02631348
0.54121218 0.76258159 0.55638902
0.96966988 0.89041931 0.78561500
0.29677497 0.99935760 0.28832139
0.13892982 0.78614614 0.33199387
0.78428877 0.20189539 0.34544938
0.02337812 0.33941830 0.26038008
0.72016052 0.49502806 0.20536892
0.73006822 0.26774752 0.59720389
0.92941859 0.34845712 0.59632444
0.76173173 0.18078570 0.86209759
0.61690003 0.70522559 0.65053349
0.96678519 0.77247042 0.70889130
0.30793983 0.91885046 0.39264376
0.03510242 0.83499650 0.27797721
0.85548109 0.17623345 0.24281437
0.96839046 0.33754751 0.13969804
0.65852827 0.39311097 0.26701747
0.55893745 0.24225688 0.52521756
0.99251470 0.42667111 0.75655193
0.80685988 0.19709880 0.98665016
0.65599871 0.83536542 0.51686856
0.88810338 0.83749812 0.62461352
0.42408776 0.88051986 0.35913137
0.11707311 0.75938860 0.19963859
0.88893674 0.24990887 0.41247777
0.94642802 0.46298822 0.14032502
0.69180917 0.30949988 0.17451039
0.67475875 0.27130397 0.47774467
0.91155576 0.46070707 0.65660402
0.71683189 0.05298605 0.90455824
0.71919059 0.77542882 0.61827921
0.88749379 0.94194207 0.69596385
0.12079940 0.98156326 0.38645136
0.46708658 0.90039643 0.89775592
0.89741084 0.02810284 0.11901413
0.78453401 0.49687790 0.54268382
0.94771326 0.84515605 0.94532549
0.11994615 0.10372435 0.30644351
0.33121514 0.91296574 0.94698463
0.89689489 0.91657257 0.03137792
0.70318465 0.46099286 0.42818831
0.80869401 0.87272674 0.98854842
0.05274945 0.09999128 0.10530053
0.32975717 0.18072554 0.30180198
0.43459889 0.47493097 0.17309240
0.15782862 0.40447552 0.80948595
0.37181128 0.12423882 0.06304733
0.01724377 0.19893724 0.92009115
0.26320664 0.67897773 0.31551027
0.22148926 0.88123595 0.96063839
0.22285066 0.75440105 0.44682368
0.14199073 0.61407904 0.62849668
0.88641178 0.02181481 0.59204415
0.76258107 0.10570742 0.72324228
0.80512393 0.37848824 0.97361875
0.66557867 0.80400916 0.13951981
0.84598003 0.65991912 0.49953326
0.82793008 0.70956121 0.93893951
0.21806348 0.04789312 0.10567221
0.48174384 0.22983795 0.34895277
0.48756411 0.31382944 0.15147984
0.21957962 0.53039449 0.75176898
0.37364397 0.25985600 0.99595740
0.07157319 0.04432099 0.95561122
0.41962095 0.69875939 0.24691822
0.07999536 0.84994203 0.92016244
0.18886173 0.73462568 0.57922251
0.08616730 0.56383020 0.47646789
0.89334691 0.17257733 0.56910033
0.90816862 0.11708333 0.68045991
0.95176194 0.34663759 0.94758311
0.67135663 0.95900623 0.20916433
0.77835459 0.72306337 0.35220181
0.78174761 0.56232632 0.01803055
position of ions in cartesian coordinates (Angst):
1.96747176 2.16047812 0.14553701
4.96479641 0.79944981 4.64369234
1.47485612 5.03612611 1.79782355
4.37688433 4.08354502 3.12841115
1.86622272 1.67528487 5.89605203
4.56967228 1.23086303 9.95822309
1.15164505 5.03544401 7.07217648
4.06265196 4.23075000 8.43168708
2.04756140 7.76218927 0.08614713
4.62524739 6.97952376 4.43873860
0.99657423 10.73924469 1.45152786
3.47943851 9.62317465 2.60706000
4.93503140 6.91292352 10.04166683
0.77260276 10.54949775 7.34194352
3.85763925 9.83548542 8.71366364
7.18819120 2.17360350 11.29316694
10.71007095 0.78533471 4.54595964
6.78290245 5.15027502 1.08166106
9.89010036 4.34697464 3.17121176
7.97176722 1.14403263 6.28979638
10.39900544 0.71652093 10.34172245
7.11021856 4.64594961 7.03144787
9.71875906 3.78807661 8.91370267
7.56619539 8.00197696 11.42505544
10.74280091 7.39086395 4.08384147
6.33627974 10.75944612 1.02035328
9.64546936 9.94913122 2.53459475
7.75564588 7.73923293 5.59715603
10.59967225 6.55834041 10.49736000
6.80493478 10.32483837 7.81823691
9.43157261 9.31624872 9.26230819
1.62218171 1.01170126 1.61156817
4.90739747 2.22769545 3.35157597
5.07769149 4.53992192 1.54661776
2.36237852 5.11194812 8.54206602
3.92859353 2.01839929 11.52765600
0.72981565 1.39416102 10.46762476
3.87364632 7.73384882 2.95164213
1.66811125 9.77048104 11.49795996
4.22750547 10.94987795 3.72160465
1.46751527 9.73094079 2.94417067
1.90290781 8.14711645 5.76020049
0.91278683 7.01654566 6.51453775
10.19700339 2.49696240 3.79356877
11.44389348 4.69968323 2.37713304
8.26403900 4.67547039 2.17985126
9.99466267 1.05960174 6.23356184
9.84717810 1.60398843 8.69158525
7.49702271 2.91298901 6.55863744
10.19661925 4.54155047 10.63611392
11.17784839 4.45365558 7.89776227
8.85527680 1.48267009 10.94409261
7.56302494 10.08889137 2.39709582
9.54633826 8.41468739 5.06771214
7.34408658 8.97026982 6.77971490
10.81849047 9.99100015 8.21252345
9.53352445 7.53529460 0.09791599
1.62505978 4.11688637 0.16621282
5.19911346 5.15645672 4.36725864
2.50170302 4.26552149 3.23247000
3.82812766 1.18366930 6.21770980
1.08175654 0.76583271 4.46355248
0.78506338 0.93792205 7.23593933
3.76483464 2.17003333 8.43995438
1.69598604 3.73059348 5.60362917
4.84631846 4.91523947 9.98150902
5.13814156 4.90271838 6.93489957
1.57022015 7.02055080 1.74485588
4.33491712 10.07549501 0.93184119
3.18172679 7.05021276 5.85061280
1.25426584 7.57160602 4.33301131
4.11211074 7.83458672 8.60226115
0.81469604 9.35920377 5.73799672
4.46927677 10.81362820 10.20609188
4.86704847 10.58766590 7.43802256
1.96224430 10.08798644 8.76379848
4.06957786 7.52139838 0.03219207
1.01346158 6.82089312 10.34645912
6.35303904 1.19746597 1.13273665
7.14942004 4.22460366 11.14218535
10.03382600 5.58030218 4.55857319
6.91712265 0.29857350 4.91321085
7.66459682 0.32384933 7.82580711
7.87944967 4.65941622 8.71059774
6.34891900 1.62023229 9.76664803
6.61186969 7.13647073 1.09429543
10.23750335 8.05065618 2.39209050
7.22933046 9.98474216 11.19861899
9.98531517 10.62481212 4.21102122
10.67619195 10.94338666 1.28132990
6.28589730 8.07555939 4.42414306
8.14397414 5.81417136 5.92473324
9.78896495 7.34589237 9.03988014
10.10672202 10.26019011 10.70750700
7.41255448 9.70737690 9.33801856
6.85962625 7.27422878 9.90279893
4.95506361 11.14466510 2.92824455
1.64444792 10.66191217 3.46095577
11.24133482 2.61426897 3.45731092
11.54316972 5.54323272 3.07532869
8.90498633 4.66694397 1.27137055
7.09656832 2.57154489 7.51510341
0.03326982 3.48781665 8.10803046
8.90252973 0.95199296 0.30602577
6.29429765 8.86882389 6.47080430
11.27726070 10.35557658 9.13670245
3.45149290 11.62252889 3.35317777
1.61575381 9.14287961 3.86108871
9.12127840 2.34804339 4.01757629
0.27188754 3.94743483 3.02822033
8.37546685 5.75717634 2.38844054
8.49069340 3.11390366 6.94548124
10.80913820 4.05255631 6.93525324
8.85894002 2.10253769 10.02619497
7.17454735 8.20177361 7.56570449
11.24371176 8.98383098 8.24440582
3.58134022 10.68623085 4.56644693
0.40824114 9.71100930 3.23287495
9.94924508 2.04959502 2.82393112
11.26238105 3.92567754 1.62468821
7.65868378 4.57188058 3.10541318
6.50044254 2.81744751 6.10828022
11.54294596 4.96218501 8.79869895
9.38378040 2.29225904 11.47474136
7.62926500 9.71529983 6.01118135
10.32864231 9.74010314 7.26425524
4.93214065 10.24044597 4.17669783
1.36156027 8.83168942 2.32179680
10.33833429 2.90644016 4.79711647
11.00695787 5.38455300 1.63197998
8.04574065 3.59948360 2.02955584
7.84744426 3.15526517 5.55617051
10.60139349 5.35802322 7.63630475
8.33675488 0.61622776 10.52001233
8.36418656 9.01823718 7.19058721
10.32155278 10.95478627 8.09405958
1.40489702 11.41558071 4.49442932
5.43221693 10.47161048 10.44090135
10.43688807 0.32683603 1.38413433
9.12413054 5.77868998 6.31141283
11.02190521 9.82916486 10.99413545
1.39497372 1.20631419 3.56393802
3.85203208 10.61779156 11.01343125
10.43088757 10.65973899 0.36492521
8.17803748 5.36134696 4.97983005
9.40511134 10.14981199 11.49681812
0.61347610 1.16289859 1.22464516
3.83507589 2.10183803 3.50995703
5.05438509 5.52344718 2.01306461
1.83554685 4.70405030 9.41432160
4.32416519 1.44489748 0.73324045
0.20054505 2.31364010 10.70066007
3.06109322 7.89651100 3.66938444
2.57592009 10.24877410 11.17222448
2.59175318 8.77368421 5.19655940
1.65135219 7.14173924 7.30941639
10.30896900 0.25370624 6.88547346
8.86881784 1.22937729 8.41130772
9.36359131 4.40181823 11.32318606
7.74067993 9.35062653 1.62261539
9.83874775 7.67485937 5.80957181
9.62882683 8.25219687 10.91986650
2.53607827 0.55699699 1.22896780
5.60268086 2.67301536 4.05832072
5.67037060 3.64983639 1.76171054
2.55371098 6.16848792 8.74307324
4.34547937 3.02212528 11.58298456
0.83239620 0.51545311 11.11375849
4.88019165 8.12657171 2.87165890
0.93034604 9.88482581 10.70148918
2.19646192 8.54369666 6.73635779
1.00212570 6.55734523 5.54132156
10.38962456 2.00707435 6.61863684
10.56200105 1.36167913 7.91374875
11.06899136 4.03139517 11.02039157
7.80787761 11.15324245 2.43258116
9.05226388 8.40922699 4.09610705
9.09172470 6.53985510 0.20969530
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 28425
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 28566
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 28566
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 28566
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 28596
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 28596
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 28596
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 28576
maximum and minimum number of plane-waves per node : 28596 28425
maximum number of plane-waves: 28596
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 18
IXMIN= -19 IYMIN= -19 IZMIN= -19
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 80 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 450409. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 17220. kBytes
fftplans : 15609. kBytes
grid : 40204. kBytes
one-center: 546. kBytes
wavefun : 346830. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 37
(NGX =120 NGY =120 NGZ =120)
gives a total of 50653 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 544.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1479
Maximum index for augmentation-charges 1147 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.152
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) : 0.2314211E+04 (-0.2253696E+05)
number of electron 544.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -7876.22890669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1352.59126565
PAW double counting = 19243.83084242 -18784.11979114
entropy T*S EENTRO = 0.01642890
eigenvalues EBANDS = -317.27015199
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2314.21106587 eV
energy without entropy = 2314.19463697 energy(sigma->0) = 2314.20558957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 7056
total energy-change (2. order) :-0.2999937E+04 (-0.2860384E+04)
number of electron 544.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -7876.22890669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1352.59126565
PAW double counting = 19243.83084242 -18784.11979114
entropy T*S EENTRO = 0.01460535
eigenvalues EBANDS = -3317.20532335
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -685.72592905 eV
energy without entropy = -685.74053440 energy(sigma->0) = -685.73079750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 7104
total energy-change (2. order) :-0.2753106E+03 (-0.2692071E+03)
number of electron 544.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -7876.22890669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1352.59126565
PAW double counting = 19243.83084242 -18784.11979114
entropy T*S EENTRO = 0.03365144
eigenvalues EBANDS = -3592.53497360
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -961.03653320 eV
energy without entropy = -961.07018464 energy(sigma->0) = -961.04775035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7384
total energy-change (2. order) :-0.8007666E+01 (-0.7936411E+01)
number of electron 544.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -7876.22890669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1352.59126565
PAW double counting = 19243.83084242 -18784.11979114
entropy T*S EENTRO = 0.04086799
eigenvalues EBANDS = -3600.54985566
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.04419872 eV
energy without entropy = -969.08506670 energy(sigma->0) = -969.05782138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 7112
total energy-change (2. order) :-0.1912999E+00 (-0.1907889E+00)
number of electron 543.9999917 magnetization
Broyden mixing:
rms(total) = 0.62177E+01 rms(broyden)= 0.62128E+01
rms(prec ) = 0.80515E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -7876.22890669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1352.59126565
PAW double counting = 19243.83084242 -18784.11979114
entropy T*S EENTRO = 0.04149091
eigenvalues EBANDS = -3600.74177846
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -969.23549860 eV
energy without entropy = -969.27698951 energy(sigma->0) = -969.24932890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 6768
total energy-change (2. order) : 0.1120443E+03 (-0.4082094E+02)
number of electron 543.9999933 magnetization
Broyden mixing:
rms(total) = 0.31170E+01 rms(broyden)= 0.31134E+01
rms(prec ) = 0.35234E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8762.83986293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.48532142
PAW double counting = 28242.69760425 -27792.85765275
entropy T*S EENTRO = -0.02391520
eigenvalues EBANDS = -2652.04411310
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -857.19123961 eV
energy without entropy = -857.16732440 energy(sigma->0) = -857.18326787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 7280
total energy-change (2. order) : 0.3650306E+01 (-0.4817098E+01)
number of electron 543.9999928 magnetization
Broyden mixing:
rms(total) = 0.15213E+01 rms(broyden)= 0.15206E+01
rms(prec ) = 0.18593E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8734.34945427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1412.72318958
PAW double counting = 34628.41669689 -34174.61626201
entropy T*S EENTRO = 0.01726213
eigenvalues EBANDS = -2681.12374494
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -853.54093391 eV
energy without entropy = -853.55819603 energy(sigma->0) = -853.54668795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 7488
total energy-change (2. order) : 0.1007740E+01 (-0.1090973E+01)
number of electron 543.9999935 magnetization
Broyden mixing:
rms(total) = 0.94409E+00 rms(broyden)= 0.94360E+00
rms(prec ) = 0.12141E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8824.91529786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1419.17149505
PAW double counting = 38808.85425797 -38354.88445754
entropy T*S EENTRO = -0.00554929
eigenvalues EBANDS = -2596.14502102
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -852.53319399 eV
energy without entropy = -852.52764469 energy(sigma->0) = -852.53134422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 7208
total energy-change (2. order) : 0.6723143E+00 (-0.2562570E+00)
number of electron 543.9999931 magnetization
Broyden mixing:
rms(total) = 0.47033E+00 rms(broyden)= 0.47006E+00
rms(prec ) = 0.57126E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8858.26872598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1422.19415898
PAW double counting = 41159.66347890 -40705.27517215
entropy T*S EENTRO = -0.01665925
eigenvalues EBANDS = -2565.54933888
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.86087967 eV
energy without entropy = -851.84422042 energy(sigma->0) = -851.85532658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 6920
total energy-change (2. order) : 0.3178274E-01 (-0.9021468E-01)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.18263E+00 rms(broyden)= 0.18245E+00
rms(prec ) = 0.25533E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8870.76536443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1423.71238425
PAW double counting = 42638.13356818 -42183.14062449
entropy T*S EENTRO = -0.02073894
eigenvalues EBANDS = -2555.13970022
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.82909693 eV
energy without entropy = -851.80835799 energy(sigma->0) = -851.82218395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 7248
total energy-change (2. order) : 0.1468235E-01 (-0.2581007E-01)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.93817E-01 rms(broyden)= 0.93692E-01
rms(prec ) = 0.11797E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8875.47525118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.18392931
PAW double counting = 42911.98927735 -42456.80871553
entropy T*S EENTRO = -0.02743188
eigenvalues EBANDS = -2551.06760137
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.81441458 eV
energy without entropy = -851.78698270 energy(sigma->0) = -851.80527062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 6960
total energy-change (2. order) :-0.2571176E-02 (-0.5604965E-02)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.51381E-01 rms(broyden)= 0.51349E-01
rms(prec ) = 0.60865E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8876.46978743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.28646923
PAW double counting = 42853.75483122 -42398.48047086
entropy T*S EENTRO = -0.02303998
eigenvalues EBANDS = -2550.27636666
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.81698576 eV
energy without entropy = -851.79394578 energy(sigma->0) = -851.80930577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 6880
total energy-change (2. order) :-0.3763396E-02 (-0.1570184E-02)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.27881E-01 rms(broyden)= 0.27869E-01
rms(prec ) = 0.33809E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8878.60883461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.45120307
PAW double counting = 42781.24861101 -42325.92978882
entropy T*S EENTRO = -0.02552480
eigenvalues EBANDS = -2548.34779373
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.82074915 eV
energy without entropy = -851.79522435 energy(sigma->0) = -851.81224089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 6672
total energy-change (2. order) :-0.1770575E-02 (-0.4496352E-03)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.13989E-01 rms(broyden)= 0.13983E-01
rms(prec ) = 0.17765E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8880.31238974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.56072825
PAW double counting = 42729.52765322 -42274.18639622
entropy T*S EENTRO = -0.02455478
eigenvalues EBANDS = -2546.77893918
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.82251973 eV
energy without entropy = -851.79796495 energy(sigma->0) = -851.81433480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 6928
total energy-change (2. order) :-0.6353626E-03 (-0.1501384E-03)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.68802E-02 rms(broyden)= 0.68749E-02
rms(prec ) = 0.94750E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8880.74119807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.60184792
PAW double counting = 42702.04740472 -42246.68788240
entropy T*S EENTRO = -0.02510977
eigenvalues EBANDS = -2546.40959620
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.82315509 eV
energy without entropy = -851.79804532 energy(sigma->0) = -851.81478517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 6656
total energy-change (2. order) :-0.1545050E-03 (-0.4210394E-04)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.35333E-02 rms(broyden)= 0.35310E-02
rms(prec ) = 0.45074E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8880.96883576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.61730690
PAW double counting = 42688.08302251 -42232.71835584
entropy T*S EENTRO = -0.02488051
eigenvalues EBANDS = -2546.20294561
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.82330960 eV
energy without entropy = -851.79842908 energy(sigma->0) = -851.81501609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 6952
total energy-change (2. order) :-0.4759080E-04 (-0.9730190E-05)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.19641E-02 rms(broyden)= 0.19631E-02
rms(prec ) = 0.24015E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8880.99978703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.62177838
PAW double counting = 42682.93851526 -42227.57184463
entropy T*S EENTRO = -0.02493960
eigenvalues EBANDS = -2546.17845828
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.82335719 eV
energy without entropy = -851.79841759 energy(sigma->0) = -851.81504399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5520
total energy-change (2. order) :-0.2157783E-04 (-0.3587469E-05)
number of electron 543.9999932 magnetization
Broyden mixing:
rms(total) = 0.10321E-02 rms(broyden)= 0.10315E-02
rms(prec ) = 0.13540E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8881.06540135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.62626936
PAW double counting = 42679.66723742 -42224.30123918
entropy T*S EENTRO = -0.02490097
eigenvalues EBANDS = -2546.11672277
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.82337877 eV
energy without entropy = -851.79847780 energy(sigma->0) = -851.81507844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4088
total energy-change (2. order) :-0.5747293E-05 (-0.8204264E-06)
number of electron 543.9999932 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 656.31614083
Ewald energy TEWEN = -16862.78323976
-Hartree energ DENC = -8881.10946671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1424.62952226
PAW double counting = 42678.93950222 -42223.57414796
entropy T*S EENTRO = -0.02493348
eigenvalues EBANDS = -2546.07523956
atomic energy EATOM = 24901.85847765
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -851.82338451 eV
energy without entropy = -851.79845104 energy(sigma->0) = -851.81507335
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -86.9581 2 -87.4263 3 -87.9816 4 -87.2357 5 -87.6269
6 -87.2176 7 -86.5955 8 -86.9043 9 -87.7038 10 -87.0448
11 -87.6689 12 -86.8550 13 -87.6791 14 -87.3999 15 -88.1504
16 -87.5573 17 -86.9981 18 -87.4768 19 -87.3214 20 -87.8120
21 -86.2001 22 -88.0663 23 -86.9742 24 -87.4166 25 -87.1159
26 -86.7301 27 -87.5551 28 -87.7169 29 -87.0740 30 -87.7734
31 -87.0246 32 -51.4668 33 -50.6586 34 -50.6151 35 -50.1522
36 -50.4766 37 -50.5685 38 -50.4799 39 -51.8871 40 -52.8005
41 -52.5228 42 -52.4388 43 -49.8732 44 -52.8854 45 -53.1473
46 -52.9487 47 -51.1985 48 -50.3960 49 -53.1429 50 -51.0346
51 -52.7096 52 -52.6708 53 -50.5105 54 -50.9034 55 -52.9881
56 -52.8370 57 -50.9195 58 -72.2767 59 -72.0319 60 -72.2406
61 -71.7045 62 -76.9720 63 -72.2869 64 -71.5173 65 -71.4890
66 -71.5711 67 -71.9344 68 -72.4415 69 -71.6745 70 -70.6421
71 -71.5183 72 -72.0328 73 -71.3934 74 -76.9535 75 -72.7832
76 -72.4328 77 -71.9036 78 -71.8688 79 -71.8131 80 -71.8302
81 -72.5313 82 -72.3491 83 -73.0642 84 -71.9719 85 -72.4982
86 -72.2931 87 -72.0455 88 -72.4953 89 -72.3823 90 -77.3067
91 -72.1238 92 -76.9127 93 -71.6411 94 -77.5981 95 -71.8287
96 -72.0170 97 -35.9645 98 -36.7045 99 -36.1654 100 -36.3345
101 -35.9262 102 -36.5821 103 -36.4108 104 -35.5591 105 -36.0522
106 -36.3555 107 -36.6288 108 -36.1046 109 -35.9855 110 -36.6901
111 -35.7948 112 -36.6013 113 -35.9398 114 -36.2443 115 -36.5577
116 -36.5040 117 -36.0177 118 -35.8051 119 -36.2672 120 -36.3282
121 -35.7266 122 -36.2220 123 -36.1660 124 -36.2080 125 -37.0372
126 -35.8335 127 -35.9717 128 -35.8399 129 -36.1821 130 -36.3233
131 -35.6784 132 -36.5876 133 -36.1154 134 -36.6142 135 -35.8764
136 -36.8154 137 -38.4057 138 -38.3688 139 -38.2001 140 -38.5231
141 -39.8404 142 -38.0590 143 -38.4866 144 -40.9940 145 -38.1418
146 -39.4587 147 -36.6515 148 -35.9682 149 -36.2865 150 -33.9334
151 -34.2737 152 -35.8117 153 -35.6527 154 -35.9855 155 -33.9186
156 -34.3954 157 -35.4971 158 -34.6706 159 -34.7413 160 -35.4350
161 -36.4217 162 -36.5767 163 -36.6735 164 -35.9821 165 -36.3429
166 -33.9014 167 -34.2555 168 -35.5683 169 -35.8279 170 -35.6205
171 -33.6239 172 -34.7008 173 -35.1679 174 -34.5094 175 -34.8385
176 -35.2153 177 -36.4439 178 -36.1409
E-fermi : 4.4011 XC(G=0): -9.4007 alpha+bet : -9.6791
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9361 2.00000
2 -21.3866 2.00000
3 -21.2794 2.00000
4 -21.2094 2.00000
5 -21.1580 2.00000
6 -16.7631 2.00000
7 -16.1512 2.00000
8 -16.0564 2.00000
9 -15.8474 2.00000
10 -15.8039 2.00000
11 -15.7897 2.00000
12 -15.4955 2.00000
13 -15.4049 2.00000
14 -15.3674 2.00000
15 -15.3609 2.00000
16 -15.2865 2.00000
17 -15.1074 2.00000
18 -15.0711 2.00000
19 -15.0440 2.00000
20 -15.0072 2.00000
21 -14.9233 2.00000
22 -14.8823 2.00000
23 -14.8586 2.00000
24 -14.8349 2.00000
25 -14.7913 2.00000
26 -14.6754 2.00000
27 -14.6467 2.00000
28 -14.5515 2.00000
29 -14.5154 2.00000
30 -14.4570 2.00000
31 -14.3032 2.00000
32 -14.2709 2.00000
33 -14.2127 2.00000
34 -14.1996 2.00000
35 -14.1639 2.00000
36 -14.1064 2.00000
37 -14.0860 2.00000
38 -13.8765 2.00000
39 -13.8292 2.00000
40 -13.7824 2.00000
41 -13.7570 2.00000
42 -13.7214 2.00000
43 -13.6408 2.00000
44 -13.6179 2.00000
45 -13.4386 2.00000
46 -13.3569 2.00000
47 -13.2112 2.00000
48 -13.0771 2.00000
49 -13.0573 2.00000
50 -11.9585 2.00000
51 -11.4353 2.00000
52 -11.0764 2.00000
53 -10.8925 2.00000
54 -10.8447 2.00000
55 -10.7360 2.00000
56 -10.5712 2.00000
57 -10.4462 2.00000
58 -10.3860 2.00000
59 -9.9613 2.00000
60 -9.8990 2.00000
61 -9.6848 2.00000
62 -9.5803 2.00000
63 -9.4511 2.00000
64 -9.4226 2.00000
65 -9.0326 2.00000
66 -8.9416 2.00000
67 -8.6996 2.00000
68 -8.5370 2.00000
69 -8.3938 2.00000
70 -8.1558 2.00000
71 -7.6597 2.00000
72 -7.5483 2.00000
73 -7.5142 2.00000
74 -7.3823 2.00000
75 -7.3306 2.00000
76 -7.2107 2.00000
77 -7.1848 2.00000
78 -7.1153 2.00000
79 -7.0308 2.00000
80 -6.9842 2.00000
81 -6.8335 2.00000
82 -6.7211 2.00000
83 -6.6592 2.00000
84 -6.6382 2.00000
85 -6.5768 2.00000
86 -6.5538 2.00000
87 -6.4867 2.00000
88 -6.4799 2.00000
89 -6.3648 2.00000
90 -6.3137 2.00000
91 -6.1711 2.00000
92 -6.1337 2.00000
93 -6.1272 2.00000
94 -6.0503 2.00000
95 -6.0209 2.00000
96 -5.9931 2.00000
97 -5.9385 2.00000
98 -5.8717 2.00000
99 -5.8632 2.00000
100 -5.8479 2.00000
101 -5.7774 2.00000
102 -5.7648 2.00000
103 -5.5781 2.00000
104 -5.5366 2.00000
105 -5.3656 2.00000
106 -5.3184 2.00000
107 -5.2535 2.00000
108 -5.1528 2.00000
109 -5.1196 2.00000
110 -4.9792 2.00000
111 -4.9060 2.00000
112 -4.8214 2.00000
113 -4.7807 2.00000
114 -4.6521 2.00000
115 -4.4938 2.00000
116 -4.4315 2.00000
117 -4.3361 2.00000
118 -4.3094 2.00000
119 -4.2112 2.00000
120 -4.1593 2.00000
121 -4.1255 2.00000
122 -4.1022 2.00000
123 -4.0820 2.00000
124 -3.9726 2.00000
125 -3.9560 2.00000
126 -3.9078 2.00000
127 -3.8327 2.00000
128 -3.7595 2.00000
129 -3.6290 2.00000
130 -3.5561 2.00000
131 -3.4901 2.00000
132 -3.4327 2.00000
133 -3.3668 2.00000
134 -3.3205 2.00000
135 -3.2559 2.00000
136 -3.1154 2.00000
137 -3.1033 2.00000
138 -3.0125 2.00000
139 -2.8775 2.00000
140 -2.8274 2.00000
141 -2.7266 2.00000
142 -2.6565 2.00000
143 -2.5659 2.00000
144 -2.5509 2.00000
145 -2.4922 2.00000
146 -2.4418 2.00000
147 -2.3569 2.00000
148 -2.2699 2.00000
149 -2.2357 2.00000
150 -2.1582 2.00000
151 -2.0678 2.00000
152 -2.0583 2.00000
153 -1.9745 2.00000
154 -1.9141 2.00000
155 -1.8887 2.00000
156 -1.8351 2.00000
157 -1.8000 2.00000
158 -1.7753 2.00000
159 -1.7594 2.00000
160 -1.7150 2.00000
161 -1.6438 2.00000
162 -1.6166 2.00000
163 -1.5824 2.00000
164 -1.5407 2.00000
165 -1.4579 2.00000
166 -1.4460 2.00000
167 -1.4310 2.00000
168 -1.3746 2.00000
169 -1.3349 2.00000
170 -1.2975 2.00000
171 -1.2570 2.00000
172 -1.1883 2.00000
173 -1.0839 2.00000
174 -1.0190 2.00000
175 -0.9920 2.00000
176 -0.9603 2.00000
177 -0.9178 2.00000
178 -0.9004 2.00000
179 -0.8497 2.00000
180 -0.8212 2.00000
181 -0.7994 2.00000
182 -0.6677 2.00000
183 -0.6419 2.00000
184 -0.6264 2.00000
185 -0.5859 2.00000
186 -0.5309 2.00000
187 -0.5135 2.00000
188 -0.4754 2.00000
189 -0.4608 2.00000
190 -0.4261 2.00000
191 -0.3830 2.00000
192 -0.2894 2.00000
193 -0.2509 2.00000
194 -0.2420 2.00000
195 -0.1813 2.00000
196 -0.1437 2.00000
197 -0.1041 2.00000
198 -0.0689 2.00000
199 -0.0574 2.00000
200 -0.0096 2.00000
201 0.0051 2.00000
202 0.0593 2.00000
203 0.0955 2.00000
204 0.1275 2.00000
205 0.1610 2.00000
206 0.1923 2.00000
207 0.2677 2.00000
208 0.3186 2.00000
209 0.3686 2.00000
210 0.3927 2.00000
211 0.4245 2.00000
212 0.4723 2.00000
213 0.5017 2.00000
214 0.5321 2.00000
215 0.5978 2.00000
216 0.6216 2.00000
217 0.6760 2.00000
218 0.7045 2.00000
219 0.7350 2.00000
220 0.7788 2.00000
221 0.8188 2.00000
222 0.8437 2.00000
223 0.8783 2.00000
224 0.8907 2.00000
225 0.9129 2.00000
226 0.9467 2.00000
227 1.0132 2.00000
228 1.0366 2.00000
229 1.0677 2.00000
230 1.1165 2.00000
231 1.1415 2.00000
232 1.1956 2.00000
233 1.2699 2.00000
234 1.3420 2.00000
235 1.4121 2.00000
236 1.4234 2.00000
237 1.4598 2.00000
238 1.4745 2.00000
239 1.5166 2.00000
240 1.5374 2.00000
241 1.6279 2.00000
242 1.6693 2.00000
243 1.7237 2.00000
244 1.8829 2.00000
245 1.9878 2.00000
246 2.0356 2.00000
247 2.1262 2.00000
248 2.2385 2.00000
249 2.3786 2.00000
250 2.4793 2.00000
251 2.5040 2.00000
252 2.5710 2.00000
253 2.6623 2.00000
254 2.8084 2.00000
255 2.9655 2.00000
256 3.0629 2.00000
257 3.1239 2.00000
258 3.2503 2.00000
259 3.2804 2.00000
260 3.5058 2.00000
261 3.5422 2.00000
262 3.6800 2.00000
263 3.7357 2.00003
264 3.8258 2.00037
265 3.8961 2.00207
266 3.9466 2.00603
267 4.0660 2.03929
268 4.1747 2.06790
269 4.1884 2.06105
270 4.2302 2.00541
271 4.3288 1.56972
272 4.4088 0.93482
273 4.4738 0.42704
274 4.5077 0.22430
275 4.5296 0.12355
276 4.5779 -0.01712
277 4.7152 -0.04884
278 4.7882 -0.01957
279 4.8805 -0.00362
280 4.9057 -0.00209
281 4.9149 -0.00169
282 5.0916 -0.00001
283 5.1154 -0.00001
284 5.1816 -0.00000
285 5.2252 -0.00000
286 5.2733 -0.00000
287 5.3807 -0.00000
288 5.4211 -0.00000
289 5.5020 -0.00000
290 5.5407 -0.00000
291 5.6085 -0.00000
292 5.7425 -0.00000
293 5.7706 -0.00000
294 5.8215 -0.00000
295 5.9805 -0.00000
296 6.0590 -0.00000
297 6.1166 -0.00000
298 6.1636 -0.00000
299 6.2221 -0.00000
300 6.2821 -0.00000
301 6.3223 -0.00000
302 6.3455 -0.00000
303 6.3650 -0.00000
304 6.3896 -0.00000
305 6.4968 -0.00000
306 6.5635 -0.00000
307 6.6543 -0.00000
308 6.7475 -0.00000
309 6.7777 -0.00000
310 6.8148 -0.00000
311 6.8515 -0.00000
312 6.9395 -0.00000
313 6.9701 -0.00000
314 6.9924 -0.00000
315 7.0243 -0.00000
316 7.0858 -0.00000
317 7.1402 -0.00000
318 7.1969 -0.00000
319 7.2743 -0.00000
320 7.3064 -0.00000
321 7.3428 -0.00000
322 7.3630 -0.00000
323 7.4251 -0.00000
324 7.4343 -0.00000
325 7.5197 -0.00000
326 7.5458 -0.00000
327 7.5597 -0.00000
328 7.6441 -0.00000
329 7.6755 -0.00000
330 7.7227 -0.00000
331 7.7643 -0.00000
332 7.8213 -0.00000
333 7.8862 -0.00000
334 7.8915 -0.00000
335 7.9197 -0.00000
336 8.0122 -0.00000
337 8.0562 -0.00000
338 8.0875 -0.00000
339 8.1467 -0.00000
340 8.1860 -0.00000
341 8.2277 -0.00000
342 8.2491 -0.00000
343 8.2909 -0.00000
344 8.3711 -0.00000
345 8.4051 -0.00000
346 8.4372 -0.00000
347 8.4839 -0.00000
348 8.5011 -0.00000
349 8.5360 -0.00000
350 8.6075 -0.00000
351 8.6300 -0.00000
352 8.6983 -0.00000
353 8.7156 -0.00000
354 8.7702 -0.00000
355 8.8105 -0.00000
356 8.8284 -0.00000
357 8.8442 -0.00000
358 8.8975 -0.00000
359 8.9898 -0.00000
360 9.0255 -0.00000
361 9.0474 -0.00000
362 9.0897 -0.00000
363 9.1268 -0.00000
364 9.1875 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.9364 2.00000
2 -21.3869 2.00000
3 -21.2796 2.00000
4 -21.2097 2.00000
5 -21.1582 2.00000
6 -16.7632 2.00000
7 -16.1510 2.00000
8 -16.0569 2.00000
9 -15.8467 2.00000
10 -15.8050 2.00000
11 -15.7898 2.00000
12 -15.4977 2.00000
13 -15.4030 2.00000
14 -15.3730 2.00000
15 -15.3585 2.00000
16 -15.2851 2.00000
17 -15.1060 2.00000
18 -15.0759 2.00000
19 -15.0453 2.00000
20 -15.0042 2.00000
21 -14.9267 2.00000
22 -14.8849 2.00000
23 -14.8596 2.00000
24 -14.8353 2.00000
25 -14.7829 2.00000
26 -14.6749 2.00000
27 -14.6487 2.00000
28 -14.5528 2.00000
29 -14.5147 2.00000
30 -14.4583 2.00000
31 -14.2970 2.00000
32 -14.2712 2.00000
33 -14.2194 2.00000
34 -14.1911 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, 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
--------------------------------------------------------------------------------------
Total -30.5546796 -44.3564638 41.3983604 9.3021029 -1.4038500 -19.9782557
in kB -31.1206868 -45.1781407 42.1652403 9.4744188 -1.4298554 -20.3483409
external PRESSURE = -11.3778624 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 4.63 kB
total pressure = -6.75 kB
Total+kin. -26.155 -40.575 46.485 9.090 -0.771 -20.702
energy-cutoff : 400.00
volume of cell : 1573.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.96747 2.16048 0.14554 1.586200 3.057214 -1.532694
4.96480 0.79945 4.64369 1.585580 2.310962 3.360717
1.47486 5.03613 1.79782 5.906000 0.844790 -1.694237
4.37688 4.08355 3.12841 -2.297498 0.977765 2.621291
1.86622 1.67528 5.89605 2.207378 2.432916 4.271023
4.56967 1.23086 9.95822 0.895676 5.073539 -3.259978
1.15165 5.03544 7.07218 4.095179 0.543191 -3.088139
4.06265 4.23075 8.43169 1.561107 0.277742 0.658433
2.04756 7.76219 0.08615 0.347523 -2.383869 -0.237283
4.62525 6.97952 4.43874 -0.036385 -1.803057 3.325915
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3.47944 9.62317 2.60706 2.043652 -2.159978 -5.297531
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1.90291 8.14712 5.76020 1.428232 1.305780 0.572911
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4.33492 10.07550 0.93184 0.722614 0.625941 2.102846
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0.20055 2.31364 10.70066 -1.274229 0.546088 0.508136
3.06109 7.89651 3.66938 -0.810146 0.067185 0.517018
2.57592 10.24877 11.17222 -0.227193 0.055285 -0.107009
2.59175 8.77368 5.19656 1.012284 1.041986 -1.073119
1.65135 7.14174 7.30942 -0.535183 -1.059037 0.686011
10.30897 0.25371 6.88547 -0.439883 -0.204675 -0.284734
8.86882 1.22938 8.41131 -0.029720 0.169071 0.465241
9.36359 4.40182 11.32319 -0.523572 0.135180 0.228419
7.74068 9.35063 1.62262 0.283515 -0.004963 -0.424241
9.83875 7.67486 5.80957 0.374820 -0.206168 1.026905
9.62883 8.25220 10.91987 -0.380452 0.016087 -0.810948
2.53608 0.55700 1.22897 0.610552 -0.529399 -0.443029
5.60268 2.67302 4.05832 0.179729 0.641102 1.276136
5.67037 3.64984 1.76171 0.748172 -0.759640 0.420030
2.55371 6.16849 8.74307 0.202458 0.073865 -0.065724
4.34548 3.02213 11.58298 0.140006 0.648343 -0.153902
0.83240 0.51545 11.11376 -0.333174 0.137331 0.100550
4.88019 8.12657 2.87166 1.112384 0.766024 -0.227122
0.93035 9.88483 10.70149 -0.017805 -0.140558 -0.783151
2.19646 8.54370 6.73636 1.143200 0.339745 0.732910
1.00213 6.55735 5.54132 0.148440 -1.153481 -0.748228
10.38962 2.00707 6.61864 -0.289498 0.094662 -0.671288
10.56200 1.36168 7.91375 0.460224 0.909822 1.389207
11.06899 4.03140 11.02039 0.712208 -0.022523 0.231891
7.80788 11.15324 2.43258 0.413388 0.546442 -0.277052
9.05226 8.40923 4.09611 -0.783105 -0.301767 -0.452297
9.09172 6.53986 0.20970 -0.535966 -0.452197 -0.052277
-----------------------------------------------------------------------------------
total drift: 0.017919 -0.017364 0.018125
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -851.8233845125 eV
energy without entropy= -851.7984510360 energy(sigma->0) = -851.81507335
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 730936953 0 0
RANDOM_SEED = 730936953 0 0
maximum distance moved by ions : 0.20E-01
Iteration 2( 1) number of electron 543.9999972 magnetization
Iteration 2( 2) number of electron 543.9999971 magnetization
Iteration 2( 3) number of electron 543.9999970 magnetization
Iteration 2( 4) number of electron 543.9999970 magnetization
Iteration 2( 5) number of electron 543.9999970 magnetization
Iteration 2( 6) number of electron 543.9999970 magnetization
Iteration 2( 7) number of electron 543.9999970 magnetization
Iteration 2( 8) number of electron 543.9999970 magnetization
Iteration 2( 9) number of electron 543.9999970 magnetization
Iteration 2( 10) number of electron 543.9999970 magnetization
Iteration 2( 11) number of electron 543.9999970 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -100.3655869 -119.3633372 -19.9130364 5.2673897 -1.1973481 -21.1574564
in kB -102.2247993 -121.5744716 -20.2819135 5.3649649 -1.2195282 -21.5493856
external PRESSURE = -81.3603948 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 12.06 kB
total pressure = -69.30 kB
Total+kin. -91.011 -110.063 -6.830 5.296 0.372 -21.466
energy-cutoff : 400.00
volume of cell : 1573.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.97436 2.16135 0.14174 1.302106 3.024523 -1.431517
4.97547 0.80437 4.64933 0.862389 1.085809 2.406652
1.47826 5.04041 1.79828 4.549030 0.238585 -1.188884
4.37293 4.08878 3.13095 -2.231646 0.795457 2.603519
1.86883 1.68181 5.90035 1.710452 1.966741 3.639415
4.57380 1.23645 9.95251 0.800923 4.813914 -2.956255
1.15726 5.02660 7.06305 3.087971 -0.426087 -2.286481
4.07097 4.22939 8.43098 1.440735 0.320810 0.758224
2.04323 7.75649 0.09683 0.475419 -2.190337 -0.370022
4.63284 6.96835 4.44013 0.005623 -1.714165 3.073258
1.00027 10.73686 1.45135 1.994763 -0.147911 -1.258571
3.48078 9.62566 2.60084 1.857427 -1.129525 -4.037014
4.92597 6.91313 10.02846 -0.204375 -0.225509 0.057322
0.77630 10.55147 7.33687 3.627884 -0.294105 -1.278065
3.84898 9.83331 8.70977 -1.585051 -2.107464 -3.023632
7.18122 2.16776 11.29075 -3.953408 1.117733 0.793580
10.70841 0.77094 4.54371 -2.218667 -3.125899 -0.483774
6.78673 5.15351 1.07777 -1.406988 0.523340 -4.192226
9.88382 4.35420 3.17416 -1.640452 1.653940 4.242854
7.97610 1.13723 6.28400 -0.441625 -3.245596 -1.355125
10.40059 0.71098 10.33392 3.565356 2.099594 -3.506011
7.10892 4.64793 7.02682 -2.901691 1.041098 5.347104
9.71639 3.78360 8.90795 -3.467137 -0.573700 0.020529
7.57234 8.00507 11.42887 -2.339025 -1.155560 -0.767665
10.74405 7.39521 4.08773 2.529160 -1.591925 -2.967984
6.33537 10.75170 1.01590 -0.656892 0.957790 0.392170
9.63895 9.94981 2.54213 -1.314748 -2.307387 3.181188
7.76303 7.73668 5.58826 -1.817592 0.748003 -4.725161
10.60535 6.56479 10.49699 1.087295 -0.330824 -2.557764
6.79337 10.32600 7.82254 -0.702923 3.318935 4.143809
9.42490 9.31043 9.25826 -4.758548 -4.138041 -3.301830
1.64364 0.99805 1.60321 -0.678900 -0.461048 1.862692
4.90043 2.21073 3.34900 -0.058298 0.893329 1.175937
5.07626 4.52755 1.54975 -0.081578 3.387319 -1.190750
2.37320 5.11519 8.54255 -0.214481 -1.620023 -0.614342
3.91762 2.02692 11.53487 -1.523980 -1.255887 0.076370
0.74483 1.39433 10.47152 0.966970 0.674974 -0.469608
3.87610 7.74323 2.96212 2.777013 1.070311 -1.696681
1.66223 9.77096 11.50383 -0.249393 -1.321015 2.602807
4.22056 10.95243 3.72695 0.982041 -1.509934 1.967947
1.47473 9.72664 2.95057 -2.146663 -0.582832 -1.096901
1.92336 8.15157 5.78803 1.840933 1.408396 0.971102
0.92233 7.00568 6.52111 -1.994186 -2.343565 0.498198
10.19619 2.50078 3.80514 -0.853436 0.145134 0.145130
11.44563 4.70017 2.37663 -0.525981 0.569955 -2.844071
8.26811 4.67387 2.17732 0.523506 0.565066 -0.479062
9.98499 1.06497 6.22214 -1.609921 -0.570778 -2.492100
9.85945 1.61076 8.70416 -0.339480 1.613259 2.524415
7.48011 2.91578 6.56837 -2.105301 -1.326667 -0.567793
10.19218 4.54919 10.64621 -1.405537 1.775799 -1.817010
11.17962 4.44661 7.89452 -0.200785 -0.041614 -0.918563
8.86498 1.50320 10.94566 -2.195113 0.760084 3.173490
7.56782 10.10403 2.41606 1.088294 0.749036 1.279459
9.55474 8.40775 5.04798 -0.828048 -0.428114 2.336272
7.33651 8.97676 6.78999 -2.352370 -0.536320 0.281585
10.82465 10.00138 8.20735 0.804874 0.510628 -1.429345
9.52366 7.54326 0.09684 -1.414747 -0.720948 1.577272
1.62828 4.11525 0.17209 0.274936 -1.161004 3.250785
5.19431 5.15162 4.35511 -2.101864 1.514957 -1.761663
2.50784 4.27556 3.22531 1.555526 1.240720 -3.301168
3.83188 1.19220 6.21491 -0.899197 -0.340710 -4.133234
1.08413 0.76932 4.46639 -0.387868 2.644487 0.488599
0.78738 0.93723 7.23415 2.643151 -1.583292 -2.526178
3.76925 2.17365 8.43812 2.128856 1.921376 3.218390
1.67597 3.72988 5.61736 -1.085229 -1.283006 3.096725
4.83185 4.91413 9.97183 -1.097994 2.409890 -2.644829
5.14150 4.89778 6.94098 2.220929 -1.760418 2.909631
1.56931 7.02631 1.74130 0.429769 -2.050009 -3.677921
4.31769 10.07691 0.94107 0.138867 0.490326 1.914958
3.18986 7.04410 5.85335 3.812833 -1.649289 -2.484044
1.23702 7.56844 4.32937 -2.599929 0.309847 -1.933245
4.11874 7.81939 8.59556 1.394390 1.239551 2.989603
0.80542 9.36457 5.74011 -1.679611 4.087953 2.463936
4.46702 10.80376 10.19491 0.745601 -0.603195 0.036452
4.86735 10.57898 7.43409 1.313145 -1.651919 2.989174
1.96890 10.08919 8.77119 2.404639 0.413591 -2.682521
4.05477 7.52847 0.02549 -1.913683 -1.157753 -3.499648
1.00741 6.82363 10.34838 -1.238015 1.848058 2.921960
6.35312 1.19619 1.12561 2.144912 -0.437027 -3.299952
7.15502 4.22177 11.15379 -0.245550 -1.773460 3.124623
10.03701 5.57979 4.55055 -0.124367 -0.282656 -2.086699
6.91757 0.30033 4.91515 -0.636074 2.273518 2.540916
7.64769 0.32213 7.81607 -2.028968 -2.439447 -3.344847
7.86209 4.65512 8.70488 0.999906 -0.292908 -3.285998
6.35246 1.61217 9.76738 -1.724586 0.350453 2.815058
6.61616 7.14185 1.08828 2.166898 -1.898588 -1.816573
10.23379 8.06670 2.39486 0.640000 1.950824 3.140792
7.22749 9.98223 11.20803 -2.066448 -0.614508 6.389759
9.99511 10.64886 4.21404 1.080172 2.293758 -2.852914
10.68107 10.94637 1.29533 2.299064 -0.803248 2.589394
6.29085 8.06194 4.42390 0.311453 -2.823782 1.956954
8.14478 5.82294 5.93020 -0.633027 -1.314545 0.934563
9.78823 7.35909 9.04325 2.093042 -0.225742 1.430886
10.11214 10.26339 10.71092 -0.550540 -1.609274 2.638569
7.41246 9.71271 9.32950 0.149730 1.384998 -6.743872
6.84064 7.26235 9.91818 -2.674470 0.332154 2.768644
5.01972 11.12457 2.84057 0.778323 0.460651 -0.865063
1.73226 10.76966 3.54414 0.612695 0.137714 1.186675
11.33652 2.68468 3.38586 1.358578 0.816345 -0.034844
11.52549 5.66690 3.24355 0.690659 1.473988 0.413645
8.95577 4.66291 1.13032 -0.065826 0.489676 -0.141093
7.06048 2.55334 7.65017 0.160422 0.661775 -0.110484
0.12608 3.37190 8.10897 0.010953 0.617444 0.300228
8.89413 0.81390 0.44600 0.718893 -0.030345 0.905733
6.20094 8.86904 6.46546 -0.028880 0.235563 -0.751631
11.33796 10.42912 9.23674 1.019706 0.562042 0.608887
3.33395 0.11151 3.22892 -0.271643 0.098232 -0.357745
1.62220 8.99200 3.89659 -0.379508 -1.190776 0.339431
9.01712 2.29149 4.03429 -0.370069 0.102666 0.239408
0.33826 3.85854 3.12427 -0.023686 -1.422544 0.975514
8.40288 5.82607 2.40347 0.758974 0.225503 0.166042
8.64836 3.16351 7.04603 1.343826 0.352734 0.593550
10.75821 3.96444 6.81610 -0.259437 -0.400805 -0.334063
8.82377 2.13035 9.99062 -0.830096 0.618621 -0.803891
7.12141 8.17639 7.66277 0.344848 0.220303 0.305909
11.25404 8.88546 8.17847 0.215742 0.054712 0.020745
3.44893 10.62765 4.59122 -0.709272 -0.100165 0.076638
0.30364 9.73333 3.30451 0.896759 -0.065348 0.328228
9.94222 1.99652 2.67944 0.110496 -0.502092 -1.775929
11.22698 3.80837 1.54582 -0.247403 -0.660930 0.017463
7.59763 4.61274 3.25476 -0.016956 -0.351573 1.525183
6.41892 2.75755 6.04214 -0.405576 -0.392462 0.056258
11.51042 5.02644 8.91617 0.501612 -0.094536 -0.213279
9.47272 2.37270 11.47918 0.207343 0.097581 0.657518
7.66733 9.76260 5.92396 0.058982 -0.135429 -0.206787
10.29979 9.74699 7.16607 -0.966337 -0.815582 -0.823876
5.04837 10.14236 4.21616 0.072821 0.215624 -0.012568
1.40409 8.68165 2.31214 -0.284551 0.581351 0.019604
10.38814 2.87186 4.88698 0.271510 0.544271 0.264711
10.95995 5.49148 1.59287 -0.064166 0.300560 -0.102964
8.03176 3.47052 1.95741 -0.325748 -0.449181 -0.038119
7.87605 3.22365 5.34142 0.913544 0.040833 -1.012533
10.48378 5.44763 7.64273 -0.293990 0.376223 -0.213153
8.30335 0.59082 10.41910 0.243522 -0.457041 -0.195335
8.56076 9.05688 7.25771 2.092867 0.258937 1.254019
10.24835 11.03168 8.13344 -0.459946 0.337278 0.588325
1.47201 11.34370 4.48084 0.803252 -1.069535 -0.688763
5.47654 10.38437 10.50397 -0.448957 0.324777 -0.061232
10.35441 0.44868 1.40384 -1.266690 1.581626 -0.106492
9.12370 5.81371 6.30394 0.029295 -0.225388 -0.203288
11.00229 9.76916 10.93203 -0.189685 -0.062935 -0.384521
1.48878 1.25176 3.49658 -0.336330 -1.025205 -0.681060
3.83682 10.64562 11.07362 1.608355 -0.535987 0.700916
10.46658 10.67545 0.36012 0.312061 1.065549 0.397202
8.22585 5.31484 4.91549 0.369682 -0.347617 -0.017205
9.36110 10.07980 11.50862 -0.951524 -0.886417 -0.964772
0.56357 1.17172 1.28289 0.275803 0.089975 -0.141447
3.77639 2.10626 3.55874 0.389180 0.294040 0.819456
5.08740 5.59721 2.03262 0.164546 -1.022265 -0.310214
1.81961 4.73726 9.45719 0.800060 0.150984 -0.651735
4.34238 1.44751 0.76085 -0.154232 0.388529 -0.264134
0.20770 2.30338 10.75732 -1.152425 0.391957 0.583750
3.09537 7.89867 3.67563 -1.346161 0.367005 1.208350
2.55615 10.31010 11.19055 -0.480438 -0.234377 0.051715
2.65252 8.77022 5.15596 -0.135998 0.426199 -0.016904
1.60036 7.06403 7.33867 0.112168 -0.664309 1.322901
10.33618 0.24791 6.83131 -0.414234 -0.278048 0.024891
8.85807 1.24833 8.39517 0.666991 0.374882 0.749717
9.33077 4.40203 11.35078 0.292741 0.252354 -0.366996
7.73440 9.35503 1.65443 0.233267 -0.137203 -0.596784
9.83659 7.66267 5.81473 0.190309 0.174691 0.748524
9.60792 8.20135 10.87364 -0.501971 0.161054 -1.067732
2.59767 0.53204 1.17403 -0.630887 -0.005796 0.173396
5.65454 2.67085 4.12127 -1.183278 -0.012182 -0.035929
5.63957 3.64644 1.77626 1.332231 -1.270766 0.580622
2.56958 6.18457 8.69869 0.249871 -0.130368 -0.003530
4.29621 3.04598 11.60844 0.271703 0.598201 -0.208920
0.82978 0.53770 11.11846 -0.285591 -0.413978 0.500184
4.96395 8.18453 2.87508 -1.148429 -0.120029 0.281478
0.97635 9.87885 10.69891 -0.780648 -0.060231 -1.451925
2.15217 8.53656 6.79752 1.326446 0.351326 0.234169
0.94894 6.51314 5.49178 0.005411 -0.330777 0.615371
10.44395 1.99783 6.57649 -0.472810 0.067840 -0.486180
10.53074 1.42599 7.94799 1.767031 0.362581 -0.454713
11.03217 4.00289 10.96827 1.555944 -0.435407 0.721856
7.80075 11.20337 2.40445 0.215949 -0.283344 -0.364464
9.05554 8.36435 4.10237 -1.131693 -0.358117 -1.118585
9.06096 6.52244 0.23543 -0.025110 0.302955 -0.246647
-----------------------------------------------------------------------------------
total drift: 0.036785 -0.014478 0.033842
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -864.8861200876 eV
energy without entropy= -864.8489798782 energy(sigma->0) = -864.87374002
d Force = 0.1411574E+02[ 0.536E+01, 0.229E+02] d Energy = 0.1306274E+02 0.105E+01
d Force = 0.2965222E+03[ 0.251E+03, 0.342E+03] d Ewald = 0.2947204E+03 0.180E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 730936953 0 0
maximum distance moved by ions : 0.26E-01
Prediction of Wavefunctions ALPHA= 1.130 BETA= 0.000
Iteration 3( 1) number of electron 544.0000059 magnetization
Iteration 3( 2) number of electron 544.0000057 magnetization
Iteration 3( 3) number of electron 544.0000058 magnetization
Iteration 3( 4) number of electron 544.0000059 magnetization
Iteration 3( 5) number of electron 544.0000059 magnetization
Iteration 3( 6) number of electron 544.0000058 magnetization
Iteration 3( 7) number of electron 544.0000059 magnetization
Iteration 3( 8) number of electron 544.0000058 magnetization
Iteration 3( 9) number of electron 544.0000058 magnetization
Iteration 3( 10) number of electron 544.0000058 magnetization
Iteration 3( 11) number of electron 544.0000058 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -154.9353063 -175.2554957 -67.8225819 5.3158305 -0.5436332 -20.3169058
in kB -157.8053901 -178.5019989 -69.0789547 5.4143031 -0.5537037 -20.6932644
external PRESSURE = -135.1287812 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 17.91 kB
total pressure = -117.22 kB
Total+kin. -141.502 -162.683 -47.473 6.455 1.771 -19.230
energy-cutoff : 400.00
volume of cell : 1573.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.98304 2.16637 0.13597 0.934875 3.068933 -1.304063
4.98733 0.81079 4.65828 0.263365 0.031446 1.533848
1.48791 5.04503 1.79710 2.987975 -0.438845 -0.564321
4.36591 4.09510 3.13707 -2.093019 0.600181 2.134540
1.87379 1.69105 5.90965 0.990622 1.293023 2.654086
4.57903 1.24866 9.94274 0.612611 4.473899 -2.602170
1.16712 5.01718 7.05078 2.180394 -1.333196 -1.565877
4.08126 4.22848 8.43131 1.363251 0.354946 0.787538
2.03954 7.74777 0.10701 0.586735 -1.905171 -0.599754
4.64044 6.95482 4.44575 -0.252585 -1.627514 2.621169
1.00670 10.73427 1.44943 1.077808 -0.722353 -0.414630
3.48468 9.62660 2.58908 1.313631 -0.215294 -2.524230
4.91663 6.91302 10.01532 -0.170350 -0.254680 0.200054
0.78498 10.55304 7.33004 2.485971 -0.507933 -0.822131
3.83815 9.82824 8.70171 -1.451400 -1.714725 -2.573146
7.16882 2.16346 11.28942 -2.851648 0.732981 1.205850
10.70369 0.75225 4.54080 -1.537215 -1.491657 -0.635893
6.78862 5.15745 1.06812 -0.870552 -0.048017 -3.398980
9.87528 4.36371 3.18293 -0.457849 1.142399 3.054286
7.97982 1.12597 6.27635 -0.728528 -1.647318 -1.013495
10.40708 0.70832 10.32130 3.041586 1.836212 -3.141918
7.10362 4.65135 7.02954 -2.040253 -0.345500 4.834816
9.70925 3.77833 8.90222 -2.982624 -0.127503 -0.926216
7.57527 8.00658 11.43163 -2.192487 -1.200155 -0.615707
10.74878 7.39736 4.08755 2.889462 -2.343481 -3.622322
6.33357 10.74527 1.01198 -0.628409 1.396189 0.660541
9.63062 9.94731 2.55403 -0.835056 -1.950392 2.400957
7.76791 7.73515 5.57288 -1.611333 1.418152 -3.733270
10.61252 6.57079 10.49311 1.111223 -0.466064 -2.421088
6.78083 10.33172 7.83254 -0.185534 2.777447 3.286098
9.41168 9.29892 9.24967 -3.782238 -3.469687 -4.205640
1.66291 0.98293 1.60084 -1.113409 -0.318133 1.677200
4.89326 2.19664 3.35020 -0.542425 1.441671 1.977202
5.07457 4.52606 1.54906 0.828388 2.437142 -0.675560
2.38333 5.11322 8.54105 -0.092064 -1.244448 -0.773036
3.90175 2.03141 11.54233 -0.797090 -0.517430 0.089514
0.76296 1.39667 10.47391 0.101660 1.594332 -0.012153
3.88747 7.75605 2.96715 2.162819 1.373684 -0.806028
1.65555 9.76719 11.51805 -0.994137 -0.993543 1.309948
4.21676 10.95012 3.73862 1.453326 -2.044025 1.621310
1.47504 9.72046 2.95344 -2.227723 -1.665031 -2.265001
1.94973 8.16054 5.81897 2.047303 1.353519 1.906839
0.92546 6.98729 6.52927 -1.030111 -1.597315 -0.618154
10.19263 2.50506 3.81718 -2.315639 -0.319874 1.336238
11.44568 4.70250 2.36699 -1.825488 0.654675 -4.477396
8.27386 4.67409 2.17326 1.200224 1.069965 -0.946011
9.97014 1.06850 6.20271 -1.202699 -1.304645 -2.082588
9.87064 1.62271 8.72484 0.235637 1.143605 1.719404
7.45644 2.91431 6.57627 -3.319242 -1.846894 -0.084011
10.18323 4.56254 10.65047 -0.241725 0.849722 -1.336637
11.18075 4.43943 7.88833 0.279332 0.019433 -0.599058
8.86763 1.52617 10.95741 -2.143543 1.011218 1.256516
7.57612 10.12157 2.43913 1.774623 0.611179 0.833439
9.56049 8.39944 5.03575 -1.265595 -0.866753 1.672005
7.32138 8.98152 6.80116 -3.605052 -1.417811 -0.709491
10.83339 10.01339 8.19758 0.641461 0.672076 -1.758384
9.50924 7.54891 0.10083 -1.576732 -0.458153 0.805311
1.63217 4.11081 0.18581 0.540762 -1.200647 2.989328
5.18444 5.15043 4.33871 -2.054953 1.703028 -1.404867
2.51774 4.28859 3.21018 1.689825 1.261976 -3.125496
3.83347 1.19990 6.20213 -1.135054 -0.182753 -3.879558
1.08556 0.77919 4.47040 -1.386557 4.098967 0.858283
0.79608 0.93271 7.22626 2.776946 -1.566086 -2.452165
3.77881 2.18190 8.44405 2.132790 1.907257 3.167175
1.65334 3.72608 5.63855 -0.718326 -1.444347 2.928987
4.81474 4.91883 9.95578 -0.899310 2.430926 -2.460362
5.15021 4.88859 6.95408 2.375179 -1.461744 2.701874
1.56944 7.02713 1.72888 0.596759 -2.067784 -3.670896
4.30080 10.07951 0.95492 -0.588045 0.312989 1.421693
3.20719 7.03401 5.85009 3.574035 -1.510698 -2.383795
1.21350 7.56602 4.32106 -1.968558 1.393366 -1.912837
4.12874 7.80717 8.59607 1.306447 1.314072 2.940822
0.79210 9.37979 5.74817 -1.066935 3.646136 2.730477
4.46657 10.79244 10.18382 0.715358 -0.779474 0.702427
4.87081 10.56631 7.43737 1.209481 -1.559651 3.081967
1.98136 10.09139 8.77211 2.715894 0.341564 -2.727860
4.03535 7.53276 0.01035 -1.926737 -1.198322 -3.428201
0.99836 6.83082 10.35734 -1.212485 1.825518 2.935487
6.35838 1.19386 1.11053 1.937606 -0.399257 -3.196915
7.16003 4.21467 11.17292 -0.403743 -1.645461 2.794960
10.03989 5.57860 4.53749 -1.334979 -0.869471 -1.460125
6.91648 0.30756 4.92322 -0.794814 2.099465 2.425790
7.62589 0.31452 7.79826 -1.880537 -2.471540 -3.147647
7.84714 4.65012 8.69123 0.580213 0.205617 -3.072689
6.35185 1.60496 9.77490 -1.875583 0.408328 2.604070
6.62567 7.14266 1.07787 2.062290 -1.985114 -1.694211
10.23161 8.08744 2.40520 0.409619 2.452731 2.985335
7.22067 9.97824 11.23286 -2.024329 -0.886300 5.644562
10.00751 10.67844 4.21017 1.363412 2.512785 -2.970138
10.69150 10.94741 1.31558 3.018421 -1.766329 3.096582
6.29655 8.04151 4.42838 0.552893 -3.033480 1.957237
8.14407 5.82854 5.93791 -1.353318 -0.505829 1.025294
9.79254 7.37175 9.05007 2.139590 -0.524164 1.236794
10.11622 10.26271 10.72069 -1.658656 -1.361242 2.856501
7.41272 9.72139 9.30472 0.284792 1.345303 -5.318186
6.81520 7.25128 9.94023 -2.594254 0.467162 2.488744
5.11442 11.12225 2.71951 -0.088380 0.178056 0.371938
1.84371 10.88272 3.67313 0.741628 -0.969701 0.506453
11.48414 2.78660 3.31307 1.487119 1.131831 0.363195
11.53447 5.84745 3.42774 0.383409 1.733424 -0.135306
9.00402 4.67777 0.98383 -0.995004 0.343725 1.621777
7.03057 2.56067 7.78097 0.629864 0.869570 -1.948885
0.21930 3.27981 8.12150 -0.736373 1.723845 -0.019816
8.91347 0.67463 0.62093 1.049911 0.750602 0.281500
6.10646 8.87834 6.43110 1.784373 0.312129 0.023034
11.43801 10.52435 9.36028 0.286042 0.333402 -0.456505
3.20593 0.23428 3.09086 0.464405 -0.764327 0.324021
1.61400 8.79516 3.94519 -1.162900 -1.462177 -0.163344
8.89867 2.23890 4.06025 1.635840 0.573670 -0.171641
0.40371 3.71475 3.25797 -0.522464 -2.071209 0.326838
8.45958 5.90366 2.42490 0.221813 -1.217723 -0.155144
8.85789 3.22672 7.16949 0.789319 0.271350 0.538185
10.69728 3.86085 6.68405 0.133235 0.227577 0.800524
8.75656 2.18204 9.92402 -0.478253 -0.255464 1.191073
7.08159 8.15951 7.77163 0.743489 1.307436 -0.824709
11.27269 8.78921 8.11333 -0.497639 1.430413 0.080381
3.28915 10.56521 4.61894 0.769376 0.520033 -1.013377
0.23366 9.75313 3.38882 2.574072 -0.085265 -0.072672
9.93946 1.92407 2.46641 0.454115 -0.589885 -1.155305
11.18204 3.66556 1.46763 0.329388 1.161191 1.260480
7.53593 4.64003 3.46297 0.820315 -0.379040 0.699854
6.32175 2.68250 5.97816 1.326582 0.197986 1.014256
11.49724 5.08704 9.02541 0.136625 -0.709972 -1.481205
9.56966 2.45691 11.50899 -0.662933 -1.132655 0.201247
7.70766 9.80467 5.82875 -0.133310 -1.085100 0.793141
10.23365 9.72240 7.03609 -0.246473 -0.293947 0.902758
5.16741 10.05260 4.25514 -1.156820 1.161565 -0.498990
1.43565 8.55405 2.30323 -0.561149 1.879403 0.738031
10.44843 2.85829 4.98707 -0.203542 0.362739 -1.480303
10.91047 5.61000 1.54979 0.804772 -1.140882 1.197639
8.00520 3.32422 1.88380 -0.112289 0.708547 0.336993
7.93991 3.29362 5.08759 0.304881 0.168612 -0.314627
10.35481 5.55176 7.64093 0.399787 -0.631507 -0.105417
8.27934 0.54777 10.31065 0.765071 0.593512 0.854594
8.83811 9.10552 7.37322 1.033366 0.120496 1.065812
10.15739 11.12159 8.19553 0.517623 -1.200645 0.473561
1.57012 11.23054 4.44067 1.182288 -1.064160 -0.392906
5.50353 10.30966 10.56467 -0.534884 0.614080 -0.348369
10.22304 0.63156 1.41944 -1.985962 2.158485 0.207538
9.12440 5.84004 6.28862 0.085629 -0.356571 0.096692
10.97535 9.70672 10.85508 -0.138749 0.207114 -0.186632
1.56960 1.25763 3.40294 -0.618321 -1.237191 -0.580946
3.88368 10.65277 11.16086 1.617588 -0.727273 0.359809
10.51432 10.73229 0.37065 -0.167265 0.583746 -0.206260
8.28793 5.25491 4.85049 0.101800 -0.513698 -0.234762
9.28036 9.97557 11.48318 0.035885 -0.375149 -0.997699
0.52431 1.18402 1.33568 1.047954 0.001169 -0.078910
3.73273 2.12203 3.63914 1.284950 0.282175 0.514708
5.12676 5.63152 2.04021 0.086042 -1.582081 -0.384926
1.83455 4.77629 9.47490 0.791924 0.087713 -0.748877
4.35465 1.46512 0.77826 -0.285241 0.517223 -0.492596
0.17038 2.30826 10.83651 -0.398812 -0.660965 0.362752
3.07769 7.91499 3.72851 0.063052 0.297131 0.215863
2.51784 10.36238 11.21087 -0.312812 -0.401117 0.014915
2.70804 8.78320 5.11471 -0.927787 0.077644 0.849740
1.55370 6.96068 7.41898 -0.390645 -0.296013 0.531071
10.34740 0.23137 6.77810 -0.472244 -0.111834 0.188156
8.87307 1.28175 8.40797 0.517435 0.215341 0.528726
9.30925 4.41199 11.36420 0.545205 0.217965 -0.584655
7.73713 9.35413 1.66321 0.089882 0.267801 -0.222352
9.84177 7.65721 5.84877 -0.080976 0.511624 0.246708
9.56764 8.15672 10.78620 -0.723115 -0.337541 -0.340295
2.63491 0.50687 1.12578 -1.268265 0.265520 0.553197
5.66073 2.66822 4.18284 -1.522305 -0.147784 -0.534771
5.66018 3.59400 1.81322 0.557594 0.309900 0.255649
2.59510 6.19563 8.65417 0.267246 -0.436990 0.047270
4.25742 3.09292 11.62583 0.087039 -0.285676 -0.285916
0.81614 0.54397 11.14246 -0.286002 -0.385098 0.417786
5.00338 8.23785 2.88936 -1.736754 -0.421006 0.529661
0.99223 9.87056 10.64030 -0.127961 -0.157141 -0.304246
2.15908 8.54299 6.86772 1.184208 0.106663 -0.593394
0.89596 6.45617 5.46598 0.012146 0.149002 1.621130
10.48003 1.99121 6.51558 -0.613002 0.039874 -0.194837
10.56768 1.50429 7.96469 1.372894 0.299631 -0.512296
11.05539 3.95759 10.94402 0.165395 0.574351 0.337152
7.80196 11.24256 2.36226 0.077451 -0.736632 -0.358072
9.01514 8.30565 4.06545 -0.497908 -0.413790 -0.005434
9.02922 6.51673 0.25165 0.208270 0.534299 -0.236255
-----------------------------------------------------------------------------------
total drift: 0.027429 0.004343 0.041942
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -871.2044967792 eV
energy without entropy= -871.1620356007 energy(sigma->0) = -871.19034305
d Force = 0.7053690E+01[ 0.224E+01, 0.119E+02] d Energy = 0.6318377E+01 0.735E+00
d Force = 0.2511891E+03[ 0.200E+03, 0.303E+03] d Ewald = 0.2493050E+03 0.188E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 730936953 0 0
maximum distance moved by ions : 0.31E-01
Prediction of Wavefunctions ALPHA= 1.838 BETA=-1.085
Iteration 4( 1) number of electron 543.9999977 magnetization
Iteration 4( 2) number of electron 543.9999975 magnetization
Iteration 4( 3) number of electron 543.9999975 magnetization
Iteration 4( 4) number of electron 543.9999976 magnetization
Iteration 4( 5) number of electron 543.9999975 magnetization
Iteration 4( 6) number of electron 543.9999975 magnetization
Iteration 4( 7) number of electron 543.9999975 magnetization
Iteration 4( 8) number of electron 543.9999975 magnetization
Iteration 4( 9) number of electron 543.9999975 magnetization
Iteration 4( 10) number of electron 543.9999975 magnetization
Iteration 4( 11) number of electron 543.9999975 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -171.7429763 -191.7428648 -83.2495613 10.6058286 -0.7810662 -16.9085690
in kB -174.9244122 -195.2947866 -84.7917096 10.8022953 -0.7955349 -17.2217902
external PRESSURE = -151.6703028 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 22.14 kB
total pressure = -129.53 kB
Total+kin. -154.216 -176.048 -58.316 12.612 1.656 -14.739
energy-cutoff : 400.00
volume of cell : 1573.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.99300 2.17562 0.12841 0.575960 3.209694 -1.234882
4.99955 0.81725 4.66934 -0.187030 -0.761590 0.821911
1.50167 5.04904 1.79514 1.839826 -0.816705 0.033327
4.35601 4.10225 3.14612 -1.914787 0.499670 1.339384
1.88011 1.70205 5.92260 0.282170 0.553995 1.532580
4.58510 1.26702 9.92939 0.378106 4.069928 -2.239464
1.17997 5.00592 7.03636 1.513682 -2.053953 -0.845467
4.09343 4.22805 8.43273 1.307328 0.422056 0.642739
2.03667 7.73644 0.11636 0.637851 -1.571758 -0.815266
4.64770 6.93906 4.45497 -0.698138 -1.457224 2.254118
1.01462 10.73068 1.44695 0.000119 -1.399850 0.197458
3.49038 9.62724 2.57384 0.599762 0.288968 -1.180135
4.90705 6.91257 10.00246 -0.149724 -0.271565 0.392850
0.79708 10.55392 7.32209 1.698652 -0.549158 -0.641546
3.82532 9.82081 8.69012 -1.261608 -1.421004 -2.060480
7.15249 2.16016 11.28975 -2.024725 0.581157 1.817581
10.69686 0.73150 4.53702 -0.682701 -0.352238 -0.994354
6.78931 5.16134 1.05379 -0.411627 -0.538305 -2.629779
9.86611 4.37478 3.19590 0.765081 0.557954 2.227129
7.98255 1.11245 6.26730 -0.882939 -0.626782 -0.649531
10.41774 0.70818 10.30436 2.596997 1.434988 -2.735323
7.09553 4.65429 7.03890 -1.350254 -0.912099 4.254196
9.69801 3.77288 8.89522 -2.488026 0.173513 -1.757402
7.57519 8.00643 11.43355 -2.084211 -1.293063 -0.452449
10.75747 7.39630 4.08238 2.860615 -2.194930 -3.632133
6.33089 10.74076 1.00897 -0.717269 1.871347 1.188000
9.62115 9.94213 2.56924 -0.264035 -1.527518 1.872570
7.77058 7.73557 5.55236 -1.473792 1.337379 -2.786927
10.62122 6.57614 10.48590 1.172187 -0.448133 -2.174539
6.76804 10.34126 7.84705 0.038255 2.652007 2.161077
9.39326 9.28265 9.23530 -2.950727 -2.783086 -3.999658
1.67861 0.96678 1.60386 -1.568061 0.144279 2.007167
4.88436 2.18718 3.35776 -0.902803 1.739191 2.390103
5.07555 4.53241 1.54619 1.388687 0.787540 -0.300797
2.39316 5.10725 8.53707 0.508308 -0.883086 -1.693069
3.88331 2.03423 11.55007 -0.380072 0.298747 -0.444011
0.78141 1.40414 10.47626 -0.538798 1.457090 1.092248
3.90579 7.77329 2.96959 0.675414 1.230849 0.238817
1.64568 9.76023 11.53649 -1.703496 -0.896131 -0.070732
4.21763 10.94125 3.75549 1.614121 -2.434321 1.748872
1.46819 9.70894 2.94904 -2.347656 -2.094103 -3.883182
1.98267 8.17387 5.85604 2.267980 1.014271 2.726357
0.92528 6.96376 6.53546 0.247680 -0.475004 -0.297851
10.18163 2.50832 3.83351 -3.657531 -0.311855 2.723475
11.43987 4.70692 2.34297 -2.937717 1.151570 -5.717999
8.28347 4.67774 2.16615 1.974377 1.895242 -2.081583
9.95143 1.06785 6.17658 -0.914664 -1.959309 -1.562846
9.88258 1.63833 8.75105 2.836871 1.129587 0.012399
7.42210 2.90690 6.58391 -4.205304 -2.418441 0.256417
10.17350 4.57862 10.65043 1.044380 0.215938 -1.229143
11.18277 4.43232 7.88021 1.412868 0.118488 0.149600
8.86339 1.55239 10.97321 -1.901134 1.145304 -0.182896
7.59012 10.14108 2.46488 2.251525 -0.073653 0.315393
9.56217 8.38834 5.02889 -1.679901 -1.116230 0.936407
7.29467 8.98173 6.81005 -4.193400 -1.735562 -1.476773
10.84419 10.02757 8.18216 1.294768 0.850250 -1.435253
9.48976 7.55309 0.10740 -1.468889 0.052442 -0.270559
1.63736 4.10348 0.20675 0.737087 -1.244999 2.704965
5.16962 5.15336 4.31891 -1.864624 1.685251 -1.063665
2.53171 4.30467 3.18752 1.685075 1.225899 -2.883427
3.83232 1.20717 6.18000 -1.340904 -0.011042 -3.523998
1.08366 0.79895 4.47648 -1.997313 4.458412 1.167466
0.81147 0.92442 7.21246 2.856558 -1.475736 -2.276646
3.79350 2.19475 8.45762 2.112822 1.875711 3.059872
1.62897 3.71879 5.66681 -0.320652 -1.660986 2.728671
4.79546 4.92939 9.93379 -0.668005 2.459970 -2.172886
5.16465 4.87588 6.97369 2.290852 -1.305841 2.576530
1.57101 7.02296 1.70760 0.715893 -2.235619 -3.523347
4.28249 10.08287 0.97219 -1.025459 0.213843 0.570697
3.23314 7.02028 5.84108 3.528786 -1.496889 -2.326672
1.18523 7.56696 4.30814 -1.322061 2.083447 -2.224139
4.14188 7.79813 8.60367 1.196696 1.411340 2.823418
0.77620 9.40381 5.76282 -0.538867 3.430925 3.133946
4.46784 10.77924 10.17441 0.876576 -0.860557 0.945701
4.87720 10.54988 7.44808 1.130190 -1.477997 3.042050
2.00036 10.09442 8.76644 2.834223 0.279766 -2.734831
4.01128 7.53415 11.61693 -1.893358 -1.241120 -3.318103
0.98640 6.84242 10.37338 -1.251974 1.709391 2.851826
6.36830 1.19057 1.08774 1.724541 -0.398812 -3.055514
7.16407 4.20359 11.19880 -0.525661 -1.547293 2.281394
10.03955 5.57532 4.52091 -2.529250 -1.660176 -1.085989
6.91347 0.31986 4.93714 -0.954916 2.001642 2.245355
7.59955 0.30095 7.77286 -1.572370 -2.239339 -2.814232
7.83359 4.64561 8.67017 0.209651 0.517005 -2.740792
6.34671 1.59873 9.78870 -1.939720 0.472548 2.351360
6.64016 7.13867 1.06338 1.913677 -1.912773 -1.573768
10.23043 8.11410 2.42274 0.159812 2.823607 2.806651
7.20896 9.97212 11.27130 -1.742820 -1.279618 4.451034
10.02320 10.71408 4.19913 1.436469 2.327439 -3.081996
10.70920 10.94419 1.34330 2.975247 -1.916101 2.940862
6.30359 8.01377 4.43759 0.765529 -3.102824 1.947940
8.14008 5.83292 5.94810 -1.805821 0.322611 1.264519
9.80201 7.38314 9.05988 2.161909 -0.755656 0.964620
10.11631 10.25875 10.73735 -2.378970 -1.472167 2.325982
7.41367 9.73331 9.26711 0.379359 1.186865 -3.459630
6.78351 7.24134 9.96829 -2.451204 0.611996 2.165156
5.20571 11.12681 2.61280 0.074347 0.023420 0.425337
1.98379 10.95836 3.82165 3.619572 -1.856727 -5.635150
0.05915 2.93219 3.25429 -0.409354 -2.749925 -0.260093
11.55824 6.09491 3.60670 0.072091 1.399142 -0.520368
9.01387 4.70589 0.89993 -1.409598 0.138909 2.702419
7.02498 2.60156 7.83655 0.718707 0.716539 -2.747183
0.28411 3.25425 8.13326 -1.131725 1.972935 -0.231952
8.97334 0.56433 0.80672 1.033688 0.966294 0.113578
6.08086 8.89970 6.39764 2.423412 0.166350 0.547693
11.54910 10.63244 9.46620 -0.168439 0.413769 -0.758151
3.09583 0.32756 2.96531 0.746578 -0.921920 0.537573
1.56092 8.54189 3.98749 -1.500586 -1.899391 0.179505
8.84336 2.20846 4.07958 2.445772 0.845665 -0.341585
0.44900 3.49102 3.40429 2.412083 1.297370 1.007861
8.52484 5.93425 2.44035 -0.209812 -1.484420 -0.298618
9.09788 3.30041 7.31372 0.688474 0.142511 0.713880
10.64148 3.76605 6.58290 0.167387 0.391594 1.016404
8.67089 2.22387 9.90338 0.007766 -0.579915 2.103670
7.07046 8.19309 7.84867 0.816911 1.369995 -1.348774
11.27214 8.74816 8.05130 -0.883497 1.917087 0.139699
3.15907 10.52284 4.60755 1.807621 0.733337 -1.154955
0.26301 9.76964 3.47032 3.423297 -0.122941 -0.260194
9.95422 1.82886 2.20879 0.433623 -1.230647 -1.676253
11.14980 3.56756 1.43808 0.579613 2.210654 1.638233
7.50588 4.65270 3.69818 1.229308 -0.830218 1.115751
6.27578 2.61509 5.95333 2.032150 0.738121 1.484561
11.48934 5.12024 9.07748 0.054607 -0.800599 -1.953371
9.64101 2.49741 11.54657 -1.066870 -1.542235 -0.099298
7.74285 9.80487 5.76415 -0.141474 -1.129977 1.113388
10.15799 9.68646 6.94094 0.029819 -0.158047 1.411775
5.24181 10.00767 4.27485 -1.677478 1.560309 -0.725597
1.44554 8.49898 2.32281 -0.662830 2.608783 1.032507
10.50086 2.85872 5.03002 -0.522331 0.277299 -2.199672
10.89204 5.68450 1.55292 1.275440 -1.975124 1.558884
7.97431 3.20527 1.82319 -0.181636 0.502210 0.191425
8.01554 3.37009 4.82162 -0.342298 0.721888 -0.514271
10.24128 5.63152 7.63507 0.511644 -0.711530 -0.119972
8.28486 0.52763 10.23519 0.815617 0.909283 1.386696
9.15533 9.15880 7.52987 -0.199526 -0.121790 0.387355
10.08641 11.16516 8.27589 0.975186 -1.659006 0.126603
1.71385 11.07632 4.38533 -1.734336 0.333218 6.135620
5.50988 10.25865 10.61192 -0.473869 0.778122 -0.614613
10.01503 0.89774 1.44305 -2.102031 2.136388 0.816193
9.12841 5.85261 6.27703 -0.029091 -0.409255 0.262961
10.94305 9.65227 10.77093 -0.052391 0.454828 0.156448
1.62656 1.21576 3.28687 -0.590086 -1.089794 -0.797977
3.99297 10.63184 11.26198 0.948616 -0.979588 0.574107
10.55561 10.81166 0.37322 -0.477736 0.310917 -0.066790
8.35393 5.17516 4.77643 0.003070 -0.631294 -0.560507
9.20100 9.85686 11.41924 0.763422 0.148440 -0.839873
0.52550 1.19636 1.38542 1.327383 -0.130668 -0.174819
3.73866 2.14869 3.73941 1.353036 0.174777 0.175680
5.16944 5.60477 2.03294 0.022028 -1.077826 -0.038972
1.88006 4.81871 9.46371 0.235571 -0.257225 0.022366
4.35591 1.50269 0.77666 -0.154052 0.233296 -0.165898
0.11767 2.28762 10.92970 0.182922 -1.124320 0.070110
3.06244 7.94278 3.78972 1.353295 0.218645 -0.710112
2.46746 10.39917 11.23177 0.209421 -0.405442 -0.147860
2.72775 8.79917 5.10625 -1.283447 -0.103729 1.277593
1.49196 6.84591 7.51979 -1.154902 0.180388 -0.735546
10.34040 0.21053 6.73216 -0.536528 0.163048 0.295383
8.90803 1.32349 8.44117 -0.361001 -0.150456 -0.067710
9.30877 4.43035 11.35507 0.275466 0.048759 -0.443649
7.74332 9.36357 1.66340 -0.034618 0.643895 0.166057
9.84383 7.67151 5.89233 -0.293069 0.538854 -0.141071
9.49946 8.09907 10.68563 -0.882648 -0.773292 0.590271
2.62320 0.49194 1.09888 -1.171465 0.303660 0.552752
5.60817 2.65988 4.22376 -1.206969 -0.007101 -0.602460
5.70231 3.55352 1.86005 -0.087030 1.510929 -0.098094
2.63093 6.18982 8.61147 0.304785 -0.458905 0.076157
4.22199 3.12884 0.00218 -0.006134 -0.841312 -0.331824
0.79147 0.53538 11.18259 -0.190536 0.170462 -0.182905
4.97578 8.27492 2.92409 -1.115949 -0.252777 0.577486
1.00318 9.85620 10.56994 0.453394 -0.207065 0.974996
2.21168 8.55353 6.91502 0.920811 -0.043810 -0.888619
0.84344 6.40494 5.50275 -0.148505 0.126076 1.738374
10.49245 1.98613 6.44715 -0.702059 0.044973 0.140507
10.65760 1.59416 7.96161 -0.405658 0.206935 0.920801
11.08500 3.93445 10.93277 -0.912567 1.350066 0.041419
7.80615 11.25332 2.30624 0.060997 -0.609754 -0.309333
8.95553 8.23098 4.02833 0.198924 -0.361606 1.016580
9.00552 6.53163 0.25875 0.196517 0.277236 -0.082258
-----------------------------------------------------------------------------------
total drift: -0.000206 -0.003346 0.016835
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -879.0131511344 eV
energy without entropy= -878.9778856909 energy(sigma->0) = -879.00139599
d Force = 0.6830626E+01[ 0.342E+01, 0.102E+02] d Energy = 0.7808654E+01-0.978E+00
d Force = 0.8917714E+02[ 0.436E+02, 0.135E+03] d Ewald = 0.8853581E+02 0.641E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 730936953 0 0
maximum distance moved by ions : 0.39E-01
Prediction of Wavefunctions ALPHA= 1.907 BETA=-1.057
Iteration 5( 1) number of electron 544.0000028 magnetization
Iteration 5( 2) number of electron 544.0000028 magnetization
Iteration 5( 3) number of electron 544.0000028 magnetization
Iteration 5( 4) number of electron 544.0000029 magnetization
Iteration 5( 5) number of electron 544.0000028 magnetization
Iteration 5( 6) number of electron 544.0000029 magnetization
Iteration 5( 7) number of electron 544.0000029 magnetization
Iteration 5( 8) number of electron 544.0000029 magnetization
Iteration 5( 9) number of electron 544.0000029 magnetization
Iteration 5( 10) number of electron 544.0000029 magnetization
Iteration 5( 11) number of electron 544.0000029 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -151.7309667 -166.2415872 -69.5804990 21.3977890 -2.4646105 -11.7423907
in kB -154.5416921 -169.3211131 -70.8694361 21.7941702 -2.5102659 -11.9599115
external PRESSURE = -131.5774138 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 29.44 kB
total pressure = -102.14 kB
Total+kin. -125.870 -145.004 -35.551 22.680 -0.837 -9.181
energy-cutoff : 400.00
volume of cell : 1573.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.00376 2.18927 0.11915 0.181451 3.321174 -1.199620
5.01151 0.82266 4.68152 -0.617263 -1.487007 0.308955
1.51796 5.05193 1.79323 1.326534 -0.909359 0.355002
4.34349 4.11009 3.15701 -1.693262 0.407291 0.374380
1.88681 1.71383 5.93765 -0.029222 0.086872 0.861481
4.59169 1.29096 9.91296 0.122039 3.552830 -1.866890
1.19491 4.99184 7.02078 1.280912 -2.522546 -0.234940
4.10740 4.22821 8.43503 1.201370 0.446226 0.384844
2.03467 7.72295 0.12459 0.659188 -1.272329 -1.026348
4.65399 6.92129 4.46728 -1.118706 -1.195312 2.041269
1.02253 10.72518 1.44474 -0.964139 -1.792658 0.310814
3.49691 9.62828 2.55698 0.539791 0.369207 -0.644341
4.89727 6.91174 9.99014 -0.161411 -0.281965 0.607191
0.81151 10.55404 7.31325 1.293893 -0.245427 -0.631401
3.81076 9.81143 8.67570 -0.827495 -1.162345 -1.372034
7.13339 2.15766 11.29258 -1.624976 0.500733 2.514201
10.68910 0.71028 4.53186 -0.064224 0.180354 -1.292275
6.78944 5.16448 1.03585 -0.099007 -0.828615 -1.996629
9.85800 4.38662 3.21193 1.791814 -0.161554 1.472981
7.98406 1.09806 6.25736 -0.974012 -0.067942 -0.411748
10.43198 0.71002 10.28366 2.470478 0.927060 -2.244784
7.08558 4.65598 7.05411 -0.896288 -0.931458 3.611485
9.68336 3.76768 8.88580 -1.659578 0.822696 -0.371404
7.57224 8.00451 11.43484 -2.047515 -1.264205 -0.327495
10.77010 7.39222 4.07222 0.109570 1.718382 -2.154682
6.32724 10.73882 1.00759 -0.678875 2.307253 1.750885
9.61131 9.93486 2.58701 0.136494 -1.057777 1.687686
7.77122 7.73782 5.52802 -1.600716 0.713009 -2.012755
10.63153 6.58088 10.47571 1.187944 -0.314434 -1.762698
6.75530 10.35444 7.86453 -0.293744 2.902427 0.860715
9.37079 9.26255 9.21544 -2.695310 -2.350357 -1.584413
1.68927 0.95109 1.61333 -2.132160 0.649651 2.914260
4.87256 2.18331 3.37299 -1.056387 1.859140 2.247715
5.08098 4.54128 1.54236 1.388721 -0.903054 -0.326731
2.40462 5.09845 8.52766 1.037316 -0.818984 -2.569931
3.86366 2.03802 11.55639 -0.264751 0.577810 -1.163665
0.79813 1.41628 10.48212 -0.940211 1.074536 2.013124
3.92628 7.79448 2.97279 -1.128833 0.345601 0.832564
1.63033 9.75039 11.55470 -1.550093 -0.870464 -0.678015
4.22370 10.92456 3.77799 2.921190 -3.000372 1.731405
1.45380 9.69068 2.93215 -1.297934 -1.102484 -3.587749
2.02290 8.19045 5.90188 2.160418 0.082877 2.680287
0.92589 6.93871 6.54068 1.259828 1.138101 0.757906
10.15888 2.51057 3.85860 -3.003232 0.394788 2.474777
11.42461 4.71505 2.30057 -2.719064 0.464226 -5.051350
8.29943 4.68748 2.15235 2.464426 2.461171 -3.287094
9.92978 1.06089 6.14543 -0.860036 -2.133113 -1.048514
9.90364 1.65759 8.77729 3.584315 1.308316 -0.562641
7.37424 2.89172 6.59237 -3.782608 -2.341561 0.137462
10.16713 4.59539 10.64644 1.184078 0.302896 -1.561985
11.18933 4.42558 7.87257 2.731060 0.677722 0.669350
8.85305 1.58229 10.98842 -1.767206 0.824913 -0.646908
7.61135 10.16035 2.49164 2.436660 -0.728631 0.148440
9.55845 8.37366 5.02504 -1.725186 -1.019005 0.644526
7.25448 8.97636 6.81420 -3.053830 -1.465232 -1.779493
10.85916 10.04448 8.16213 1.944190 1.004255 -1.253667
9.46556 7.55743 0.11311 -1.221887 0.384228 -1.086242
1.64433 4.09314 0.23420 0.822442 -1.278347 2.461109
5.15029 5.16034 4.29656 -1.555983 1.487810 -0.730155
2.54974 4.32370 3.15790 1.558555 1.179819 -2.568820
3.82794 1.21441 6.14936 -1.361056 0.126111 -3.099382
1.07693 0.82946 4.48538 -1.562344 2.364091 1.215547
0.83375 0.91257 7.19317 2.808853 -1.349477 -2.027894
3.81330 2.21212 8.47857 2.074317 1.836701 2.875169
1.60384 3.70750 5.70165 0.009014 -1.768203 2.444615
4.77456 4.94589 9.90656 -0.389194 2.501067 -1.771410
5.18461 4.86002 6.99952 2.121141 -1.233775 2.427291
1.57431 7.01339 1.67782 0.728542 -2.497379 -3.169678
4.26171 10.08674 0.99084 -0.855941 0.245092 -0.436404
3.26761 7.00294 5.82646 3.734070 -1.436748 -2.401094
1.15377 7.57293 4.28985 -11.897061 -21.580048 7.149922
4.15792 7.79250 8.61809 1.055463 1.490233 2.569732
0.75900 9.43610 5.78503 -0.095884 3.549274 3.396794
4.47122 10.76397 10.16729 1.236810 -1.041753 0.835487
4.88631 10.52988 7.46612 1.097064 -1.381257 2.810568
2.02621 10.09812 8.75418 2.733893 0.194885 -2.733145
3.98265 7.53255 11.58552 -1.831890 -1.259683 -3.151480
0.97141 6.85814 10.39630 -1.314259 1.530417 2.655532
6.38239 1.18632 1.05757 1.468927 -0.345080 -2.888004
7.16684 4.18878 11.23018 -0.596100 -1.514497 1.707001
10.03311 5.56802 4.50171 -2.979293 -2.059164 -1.053631
6.90815 0.33699 4.95648 -1.081194 1.953495 2.014818
7.56942 0.28198 7.74067 -1.217526 -1.842651 -2.425883
7.82054 4.64235 8.64250 0.012144 0.558042 -2.422187
6.33689 1.59364 9.80818 -1.806961 0.572398 2.099257
6.65927 7.13007 1.04510 1.694008 -1.880722 -1.344557
10.22963 8.14757 2.44705 0.028041 2.794089 2.594307
7.19305 9.96290 11.32048 -1.355164 -1.717623 3.054814
10.04235 10.75534 4.18067 1.215724 1.626260 -3.073904
10.73409 10.93635 1.37811 2.396045 -1.323202 2.101919
6.31247 7.97853 4.45148 0.891499 -3.008556 1.872898
8.13174 5.83807 5.96134 -1.911791 0.886707 1.492937
9.81670 7.39271 9.07201 2.189743 -0.809503 0.782613
10.11066 10.25123 10.75963 -2.573578 -1.705342 1.582479
7.41553 9.74809 9.22115 0.507909 0.852114 -1.513642
6.74590 7.23287 10.00156 -2.262449 0.745251 1.795769
5.29986 11.13227 2.52250 0.323993 -0.111952 0.312988
2.26356 10.96233 3.75270 -1.179949 0.388551 1.749319
0.24836 2.97166 3.18547 -2.644218 -3.901210 -3.664946
11.58479 6.39636 3.76558 1.506233 -3.138606 -1.995950
8.96931 4.73938 0.92032 -1.453026 -0.048822 3.337469
7.04713 2.67011 7.78611 0.472659 0.221582 -2.519594
0.30524 3.30483 8.13607 -1.498947 1.965819 -0.376704
9.07310 0.49133 0.99689 -0.444303 0.102263 -0.859238
6.14878 8.92747 6.38531 1.416770 -0.111828 0.469641
0.02368 10.75651 9.54285 -0.567628 0.426512 -0.738157
3.01454 0.38525 2.86050 0.543236 -1.203397 1.034275
1.44993 8.21532 4.03672 9.974989 22.513073 -8.955740
8.88244 2.21064 4.08572 2.169956 0.823149 -0.304453
0.58738 3.31736 3.58950 3.975173 2.915799 4.146210
8.58201 5.90756 2.44427 -0.531051 -1.259549 -0.293244
9.36444 3.37960 7.48550 -0.656540 -0.609368 -0.820535
10.59215 3.68636 6.52097 0.330782 0.429938 0.925923
8.58552 2.24332 9.96394 0.567810 -0.441699 1.915726
7.09086 8.27954 7.87365 0.824451 1.035294 -1.617934
11.23749 8.78110 7.99466 -0.722873 2.136065 0.401237
3.09874 10.50877 4.55159 1.591735 1.023947 -0.657625
0.42449 9.78141 3.54178 2.644996 -0.199139 -0.067833
9.98572 1.68615 1.88647 3.099126 5.499942 4.133023
11.13994 3.55488 1.47175 0.689455 2.883328 1.616634
7.52328 4.63332 3.97646 1.561072 -1.701324 1.364073
6.30823 2.57618 5.98579 1.853323 1.006363 1.537109
11.48355 5.12254 9.05417 0.117864 -0.814872 -2.210530
9.67119 2.47838 11.58032 -1.324250 -1.568529 -0.367598
7.77259 9.76145 5.74253 -0.126523 -1.052783 1.420946
10.08349 9.64442 6.90029 0.536667 0.130096 1.099722
5.25146 10.02296 4.26657 -1.782568 1.754755 -0.948068
1.42985 8.54460 2.38224 -0.583037 2.501989 0.972080
10.53313 2.86985 4.98808 -0.789957 0.088492 -1.970430
10.92284 5.68276 1.61622 1.069481 -2.060166 1.056705
7.93641 3.10570 1.76997 -0.328780 0.192532 -0.011651
8.07795 3.47443 4.53580 -0.889805 1.403464 -0.470098
10.14749 5.68381 7.62457 0.531189 -0.766547 -0.187210
8.32186 0.54259 10.21324 0.782709 1.067931 1.682727
9.46486 9.20739 7.70147 -2.035979 -0.635693 -1.499123
10.05307 11.14471 8.36114 1.221577 -1.687001 -0.294042
1.79066 10.93495 4.56679 1.491935 -0.193513 -1.170511
5.49794 10.23767 10.63546 -0.590092 0.920646 -0.990390
9.72589 1.24638 1.49816 -3.076759 -4.714993 -4.216324
9.13129 5.84937 6.27559 -0.277261 -0.370710 0.361399
10.90873 9.61538 10.69281 -0.020246 0.617824 0.488102
1.66074 1.13183 3.14001 -0.187931 -0.610791 -1.723163
4.13887 10.57311 11.38527 -0.187481 -1.163617 1.291224
10.57845 10.90302 0.37320 -0.584508 0.174589 0.595251
8.42006 5.07104 4.68073 0.053780 -0.368411 -0.492379
9.15111 9.74389 11.32289 1.234374 0.504938 -0.598871
0.57791 1.20366 1.42841 0.715116 -0.089046 -0.470274
3.79681 2.18210 3.84645 0.576827 0.003999 -0.026918
5.21297 5.53643 2.02417 0.054677 0.383479 0.729223
1.93466 4.85120 9.45338 -0.321953 -0.534071 0.866389
4.35122 1.54926 0.76866 0.113405 -0.209948 0.376754
0.07202 2.22359 11.02559 0.464187 -0.893096 -0.171935
3.09942 7.97901 3.82352 1.637850 0.241144 -0.992859
2.42516 10.42032 11.24696 0.597907 -0.464964 -0.204348
2.69793 8.81115 5.14710 -1.388414 -0.413611 1.062335
1.38565 6.73810 7.59220 -1.389118 0.690643 -1.147957
10.31269 0.19597 6.69761 -0.462372 0.257758 0.455798
8.92906 1.35941 8.47176 -0.568972 -0.223536 -0.369805
9.31892 4.45060 11.32881 -0.071509 -0.056104 -0.145095
7.74818 9.39786 1.67001 -0.076677 0.516557 0.202868
9.83457 7.70660 5.93045 -0.405406 0.323379 -0.278302
9.39721 8.01157 10.60783 -0.872592 -0.963849 1.162230
2.56628 0.48873 1.09332 -0.267996 0.047105 0.077787
5.50902 2.65127 4.24144 -0.334399 0.389122 -0.186173
5.74108 3.57135 1.90309 -0.319471 1.790833 -0.337886
2.67852 6.16629 8.57171 0.305065 -0.174060 0.048932
4.18632 3.13228 11.62573 0.078022 -0.680694 -0.340095
0.75944 0.53336 11.21565 0.075655 0.462898 -0.669758
4.90512 8.30224 2.98110 0.712714 0.538252 0.607941
1.03161 9.83384 10.53721 0.394605 -0.162142 1.438373
2.29983 8.56238 6.92802 0.590500 -0.026880 -0.475117
0.78520 6.35859 5.60661 -0.631141 -0.304507 0.292194
10.47778 1.98279 6.38415 -0.695951 0.139322 0.475789
10.73186 1.69201 7.99407 -1.152183 -0.199149 1.136225
11.07938 3.96342 10.92312 -0.816514 1.188332 0.043456
7.81270 11.24055 2.23828 0.179089 -0.071969 -0.254741
8.90359 8.14236 4.03044 0.542639 -0.268251 1.252826
8.98940 6.55723 0.26268 0.053602 -0.264252 0.144201
-----------------------------------------------------------------------------------
total drift: 0.019867 0.005456 -0.023926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -888.0316094626 eV
energy without entropy= -888.0129727462 energy(sigma->0) = -888.02539722
d Force = 0.6116728E+01[-0.582E+01, 0.181E+02] d Energy = 0.9018458E+01-0.290E+01
d Force =-0.8929063E+02[-0.141E+03,-0.375E+02] d Ewald =-0.8854779E+02-0.743E+00
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 730936953 0 0
maximum distance moved by ions : 0.58E-01
Prediction of Wavefunctions ALPHA= 1.258 BETA=-0.619
Iteration 6( 1) number of electron 544.0000053 magnetization
Iteration 6( 2) number of electron 544.0000044 magnetization
Iteration 6( 3) number of electron 544.0000045 magnetization
Iteration 6( 4) number of electron 544.0000046 magnetization
Iteration 6( 5) number of electron 544.0000049 magnetization
Iteration 6( 6) number of electron 544.0000048 magnetization
Iteration 6( 7) number of electron 544.0000047 magnetization
Iteration 6( 8) number of electron 544.0000047 magnetization
Iteration 6( 9) number of electron 544.0000047 magnetization
Iteration 6( 10) number of electron 544.0000047 magnetization
Iteration 6( 11) number of electron 544.0000047 magnetization
Iteration 6( 12) number of electron 544.0000048 magnetization
Iteration 6( 13) number of electron 544.0000048 magnetization
Iteration 6( 14) number of electron 544.0000048 magnetization
Iteration 6( 15) number of electron 544.0000048 magnetization
Iteration 6( 16) number of electron 544.0000048 magnetization
Iteration 6( 17) number of electron 544.0000048 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -115.9529391 -158.5248422 -32.0367782 2.8241155 -2.1657408 -13.7341644
in kB -118.1008979 -161.4614200 -32.6302403 2.8764306 -2.2058599 -13.9885816
external PRESSURE = -104.0641861 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 41.13 kB
total pressure = -62.94 kB
Total+kin. -76.333 -128.836 16.361 8.078 -8.313 -10.549
energy-cutoff : 400.00
volume of cell : 1573.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.01476 2.20749 0.10824 -0.276829 3.422415 -1.073269
5.02263 0.82603 4.69413 -0.832946 -1.748757 -0.111005
1.53607 5.05356 1.79180 0.720303 -1.007356 0.687882
4.32863 4.11849 3.16842 -1.470222 0.206427 -0.639231
1.89348 1.72571 5.95389 -0.542628 -0.794919 -0.081217
4.59844 1.31979 9.89396 -0.174720 2.919956 -1.409231
1.21160 4.97429 7.00487 1.379259 -2.439932 0.136172
4.12301 4.22897 8.43786 1.031887 0.350574 0.100984
2.03357 7.70771 0.13141 0.719342 -1.074304 -1.275619
4.65875 6.90188 4.48241 -1.383774 -1.063069 1.860044
1.02912 10.71720 1.44296 -1.687221 -1.212046 -0.137282
3.50418 9.62983 2.53924 1.347328 0.861264 -0.887962
4.88727 6.91052 9.97866 -0.171630 -0.318827 0.845822
0.82772 10.55382 7.30354 1.213044 0.493736 -0.791426
3.79506 9.80045 8.65939 -0.142028 -0.895757 -0.535830
7.11205 2.15585 11.29886 -1.545078 0.446276 3.368262
10.68124 0.68930 4.52493 1.105182 1.085530 -1.309191
6.78943 5.16649 1.01517 -0.161187 -0.842384 -1.421366
9.85234 4.39824 3.22998 2.888025 -1.067351 0.298170
7.98423 1.08358 6.24685 -0.965487 0.420036 -0.350463
10.44960 0.71313 10.25988 2.849862 0.428891 -1.738122
7.07439 4.65639 7.07428 -0.665889 -0.915741 2.683525
9.66642 3.76360 8.87588 -1.443309 2.043885 4.431482
7.56648 8.00086 11.43569 -2.102511 -1.034126 -0.197824
10.78288 7.39050 4.05910 -3.288993 5.621672 -0.878683
6.32264 10.74006 1.00862 -0.380367 2.753683 2.331412
9.60166 9.92613 2.60711 0.330919 -0.652780 1.717142
7.76967 7.74106 5.50090 -1.771954 -0.271907 -1.330293
10.64347 6.58519 10.46309 1.005362 0.108962 -1.171231
6.74216 10.37161 7.88319 -1.232254 3.497229 -0.571810
9.34462 9.23922 9.19340 -3.423426 -2.563543 1.090344
1.69308 0.93749 1.63216 -2.024323 0.303136 3.571330
4.85736 2.18542 3.39545 -1.001301 1.762911 1.472705
5.09088 4.54726 1.53747 1.004008 -1.354296 -0.397326
2.41942 5.08701 8.50998 0.801129 -1.162213 -1.951345
3.84315 2.04366 11.55896 0.030530 -0.093459 -1.348478
0.81182 1.43188 10.49445 -1.026720 0.959855 2.385775
3.94315 7.81678 2.97867 -1.285544 -0.167573 0.406936
1.61000 9.73776 11.57073 -0.536918 -0.805655 -0.397297
4.23914 10.89823 3.80605 4.325089 -3.495530 1.391548
1.43524 9.66889 2.90374 2.285335 0.596289 -2.614496
2.07008 8.20730 5.95632 0.464869 -2.092266 2.123060
0.93055 6.91731 6.54834 2.067388 2.336023 1.611033
10.12647 2.51409 3.89163 -1.769234 0.512399 -0.128831
11.40062 4.72467 2.24194 -0.981505 -1.680891 -2.245239
8.32330 4.70514 2.12799 1.648529 2.495920 -2.463664
9.90537 1.04708 6.11092 -1.010662 -1.878073 -0.432441
9.93621 1.68105 8.80173 1.563540 1.122673 -0.321469
7.31423 2.86902 6.60127 0.183164 -0.716998 -1.703142
10.16456 4.61314 10.63743 0.219938 1.127783 -2.272892
11.20467 4.42103 7.86709 3.570934 1.687935 0.471765
8.83702 1.61485 11.00155 -1.996563 0.114634 -0.952047
7.64041 10.17728 2.51888 2.526138 -0.694167 0.192104
9.54918 8.35570 5.02326 -1.860914 -0.631024 0.620262
7.20447 8.96628 6.81263 1.646953 -0.407656 -1.552432
10.88037 10.06462 8.13807 2.222979 1.707677 -1.211166
9.43744 7.56301 0.11532 -1.058040 0.207136 -1.554930
1.65328 4.07972 0.26759 0.879907 -1.283715 2.139140
5.12721 5.17092 4.27244 -1.256666 1.378470 -0.308025
2.57153 4.34558 3.12208 1.485163 1.212567 -2.173660
3.82027 1.22195 6.11125 -1.309248 0.224549 -2.637265
1.06643 0.86568 4.49721 -1.467714 1.263274 1.808802
0.86281 0.89746 7.16899 2.647953 -1.242987 -1.513742
3.83809 2.23393 8.50645 1.993640 1.833543 2.541567
1.57872 3.69194 5.74239 0.311021 -1.874584 1.979441
4.75273 4.96842 9.87505 -0.055667 2.566054 -1.248452
5.20970 4.84118 7.03121 1.905811 -1.133550 2.217608
1.57936 6.99781 1.64040 0.751602 -2.551209 -2.608552
4.23886 10.09120 1.00844 -0.495095 0.013219 -0.810234
3.31108 6.98213 5.80605 3.735167 -1.040293 -2.541744
1.09361 7.52685 4.28881 -0.668950 3.008111 -2.414615
4.17650 7.79045 8.63870 0.852852 1.542639 2.160428
0.74157 9.47696 5.81542 0.411527 3.404129 3.453624
4.47759 10.74618 10.16219 1.491313 -1.270254 0.240836
4.89806 10.50655 7.49095 1.170406 -1.260626 2.354403
2.05864 10.10230 8.73533 2.352866 0.104491 -2.647747
3.94959 7.52791 11.54650 -1.791416 -1.228094 -2.883819
0.95325 6.87755 10.42563 -1.427323 1.282968 2.330596
6.40002 1.18123 1.02044 1.129614 -0.368230 -2.643944
7.16816 4.17032 11.26568 -0.558655 -1.451698 1.095227
10.01948 5.55576 4.47997 -2.466332 -1.298022 -0.933715
6.90023 0.35883 4.98068 -1.317073 1.819738 1.687299
7.53635 0.25857 7.70263 -0.864224 -1.411434 -1.979255
7.80753 4.64043 8.60898 0.190023 0.370440 -1.852347
6.32271 1.58993 9.83271 -1.436666 0.707640 1.803566
6.68246 7.11693 1.02357 1.394796 -1.921902 -0.994436
10.22889 8.18778 2.47762 -0.018212 2.486823 2.253847
7.17387 9.94955 11.37702 -0.973566 -2.144937 1.759195
10.06443 10.80052 4.15478 0.856762 0.468697 -3.066204
10.76475 10.92532 1.41799 2.300028 -1.182084 1.527338
6.32350 7.93605 4.46990 0.921672 -2.747194 1.764026
8.11879 5.84537 5.97818 -2.057835 1.266209 1.413356
9.83667 7.40033 9.08603 2.219944 -0.710591 0.721486
10.09879 10.23961 10.78572 -2.472522 -1.512975 0.950474
7.41862 9.76493 9.17154 0.810756 0.289769 0.459356
6.70284 7.22620 10.03917 -2.032963 0.853383 1.404186
5.40652 11.13341 2.44429 0.463789 -0.199280 0.053046
2.49779 10.98131 3.75126 -2.313388 1.768581 1.404808
0.33552 2.86057 2.97521 2.158038 1.040332 3.710659
0.03948 6.57668 3.84743 5.018156 -6.866002 -2.566698
8.86867 4.77098 1.06952 -0.353161 -0.365800 1.914548
7.08751 2.74721 7.63842 -0.513549 -0.859593 1.348630
0.26852 3.43129 8.12434 -1.406580 1.077804 -0.329050
9.15571 0.42227 1.15390 -0.495147 1.035122 -0.168726
6.27138 8.95092 6.39110 -3.114074 -0.450631 -1.147132
0.10636 10.89704 9.59102 -0.968213 0.378073 -0.638090
2.95422 0.39650 2.79560 0.612457 -1.765172 1.457582
1.72391 8.75761 3.74030 -0.879370 -2.165446 1.539040
9.00526 2.24460 4.08012 0.574698 0.200437 0.011390
0.87919 3.25623 3.93473 -1.640566 -1.480665 -3.477224
8.61868 5.83226 2.43688 -0.688895 -0.442886 -0.127923
9.60566 3.43527 7.62562 -1.993615 -1.854565 -5.008010
10.55558 3.62326 6.49478 0.718184 0.503985 0.599770
8.52206 2.24572 10.09843 0.998052 0.285298 0.189127
7.14307 8.40595 7.83619 0.803792 0.103705 -1.070322
11.17494 8.89648 7.95350 0.145479 1.500033 0.677850
3.09985 10.53422 4.47025 1.432011 0.575931 0.524396
0.68804 9.78548 3.61062 -1.664629 0.820832 1.950824
10.13683 1.75570 1.72367 -0.549874 0.752435 -0.396239
11.15668 3.65348 1.56783 0.593157 2.604799 0.925790
7.60093 4.54828 4.30739 0.893076 -2.364121 -0.057639
6.41221 2.57610 6.07758 -1.152317 0.322070 -0.130984
11.48231 5.09340 8.94554 0.046805 -0.736175 -2.139147
9.65026 2.39882 11.59988 -1.151062 -1.429549 -0.128235
7.79743 9.67740 5.77574 -0.131173 -0.944699 2.033863
10.02969 9.60741 6.90207 0.793394 0.492020 0.629693
5.19232 10.10597 4.22169 -1.500969 1.450267 -0.735637
1.39166 8.68678 2.47919 -1.215581 -1.159625 -1.570396
10.53492 2.88439 4.87009 -0.204875 0.349486 0.075324
10.99491 5.60151 1.72031 -0.401820 0.349405 -0.990233
7.88582 3.01356 1.71630 -0.255866 -0.181632 -0.204680
8.10603 3.63293 4.23184 -1.583588 1.671473 0.479847
10.07420 5.70652 7.60684 0.460787 -0.784095 -0.310456
8.38907 0.59876 10.25623 0.710631 1.190017 1.798406
9.69581 9.23144 7.81521 -3.131523 -1.043724 -3.161844
10.06687 11.05914 8.43504 1.376362 -1.478578 -0.737824
1.92504 10.78611 4.70308 1.063338 0.368116 -1.456504
5.46322 10.25223 10.62077 -1.050462 1.057219 -1.403202
9.31800 1.41305 1.39054 0.824152 -1.095874 0.532110
9.12347 5.83184 6.28810 -0.341039 -0.266352 0.466535
10.87363 9.60234 10.63353 0.095376 0.564652 0.694433
1.68767 1.02432 2.92664 0.211682 0.192838 -2.198253
4.27754 10.46948 11.55838 -1.353645 -1.088899 1.892505
10.57874 11.00113 0.39617 -0.449803 0.083794 0.860953
8.48825 4.95271 4.56603 0.922471 0.285911 0.341396
9.14886 9.65040 11.20342 1.427035 0.563930 -0.355873
0.65792 1.20752 1.45325 -1.314188 0.523173 -0.968417
3.87722 2.21566 3.95246 -0.869095 -0.184024 -0.012348
5.25861 5.48288 2.04354 0.131497 1.454770 1.274961
1.97683 4.86308 9.47649 -0.108720 -0.364513 0.257644
4.35090 1.58773 0.77519 0.112237 -0.332411 0.391052
0.04428 2.12509 11.11485 0.463519 -0.286077 -0.237970
3.19961 8.02454 3.81901 0.291689 0.232005 -0.122617
2.40594 10.42353 11.25426 0.569246 -0.707300 -0.017100
2.61452 8.80716 5.22895 -0.347778 0.081773 -0.257288
1.22572 6.65694 7.62032 -1.114102 1.155485 -0.508106
10.26714 0.19136 6.68066 -0.241664 0.150413 0.594467
8.92814 1.38671 8.48808 0.460140 0.136452 -0.219351
9.32631 4.46869 11.29695 -0.396078 -0.001622 0.272901
7.75007 9.45209 1.68444 -0.102844 -0.098903 -0.062501
9.80967 7.75417 5.95783 -0.397997 -0.041174 -0.145406
9.26128 7.88687 10.57490 -0.607456 -0.992631 1.204923
2.49901 0.48734 1.09075 1.009018 -0.366997 -0.594312
5.39697 2.65767 4.25192 0.975434 0.985450 0.707342
5.76753 3.65829 1.93308 -0.109490 1.122239 -0.325010
2.73788 6.13605 8.53384 0.155901 0.097900 -0.027114
4.15366 3.10946 11.60615 0.307831 0.120284 -0.311193
0.73033 0.54922 11.22287 0.428957 0.209857 -0.717009
4.86196 8.35033 3.06158 1.924776 1.060084 0.555924
1.07528 9.80523 10.56000 -0.218182 -0.079708 0.987632
2.41076 8.57019 6.92268 0.365207 0.113033 0.658769
0.70260 6.30048 5.72175 -1.384540 -0.694343 -1.488437
10.43624 1.98482 6.33950 -0.630699 0.220054 0.627974
10.76166 1.78218 8.07038 -0.602338 -0.533047 0.133446
11.04226 4.03825 10.91515 0.464529 0.121158 0.391668
7.82616 11.22500 2.16050 0.241381 0.232104 -0.023863
8.87259 8.04338 4.08091 0.654007 -0.231857 0.839691
8.97535 6.57264 0.27217 -0.005440 -0.617060 0.387291
-----------------------------------------------------------------------------------
total drift: 0.022453 0.024408 -0.002604
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -898.9960488115 eV
energy without entropy= -898.9846000915 energy(sigma->0) = -898.99223257
d Force = 0.1932375E+02[-0.161E+01, 0.403E+02] d Energy = 0.1096444E+02 0.836E+01
d Force =-0.1402907E+03[-0.237E+03,-0.434E+02] d Ewald =-0.1540798E+03 0.138E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 730936953 0 0
maximum distance moved by ions : 0.49E-01
Prediction of Wavefunctions ALPHA= 0.984 BETA=-0.155
Iteration 7( 1) number of electron 543.9999976 magnetization
Iteration 7( 2) number of electron 543.9999977 magnetization
Iteration 7( 3) number of electron 543.9999976 magnetization
Iteration 7( 4) number of electron 543.9999975 magnetization
Iteration 7( 5) number of electron 543.9999978 magnetization
Iteration 7( 6) number of electron 543.9999976 magnetization
Iteration 7( 7) number of electron 543.9999976 magnetization
Iteration 7( 8) number of electron 543.9999976 magnetization
Iteration 7( 9) number of electron 543.9999976 magnetization
Iteration 7( 10) number of electron 543.9999976 magnetization
Iteration 7( 11) number of electron 543.9999976 magnetization
Iteration 7( 12) number of electron 543.9999976 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -67.5812104 -112.7875453 40.7486019 -3.5651448 -12.6298138 -11.9811021
in kB -68.8331119 -114.8768671 41.5034454 -3.6311870 -12.8637735 -12.2030448
external PRESSURE = -47.4021778 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 45.36 kB
total pressure = -2.04 kB
Total+kin. -24.680 -77.062 95.628 -1.902 -19.728 -11.346
energy-cutoff : 400.00
volume of cell : 1573.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.02538 2.23041 0.09586 -0.810755 3.213026 -0.645870
5.03260 0.82699 4.70659 -0.897683 -1.568406 -0.502990
1.55517 5.05382 1.79132 0.144788 -1.247265 0.724415
4.31175 4.12717 3.17895 -1.080811 -0.180736 -1.562259
1.89940 1.73651 5.97002 -0.889170 -1.705066 -1.000852
4.60496 1.35263 9.87303 -0.497942 2.270157 -0.816774
1.23019 4.95339 6.98915 1.665230 -1.735038 0.244416
4.14005 4.23022 8.44082 0.804887 0.142437 -0.215302
2.03347 7.69100 0.13648 0.794484 -0.753365 -1.880426
4.66160 6.88101 4.50008 -1.351074 -1.020954 1.415058
1.03339 10.70757 1.44098 -1.865680 -0.230029 -0.375880
3.51329 9.63255 2.52028 2.559573 1.554772 -1.331422
4.87703 6.90887 9.96834 -0.129981 -0.410006 1.152036
0.84560 10.55428 7.29274 1.324578 1.431442 -1.019342
3.77916 9.78825 8.64235 0.846469 -0.665799 0.423519
7.08858 2.15465 11.30977 -1.593039 0.615416 4.167431
10.67491 0.66981 4.51621 2.352797 2.804927 -1.363886
6.78920 5.16733 0.99253 -0.489870 -0.552177 -0.788557
9.85066 4.40839 3.24845 3.516422 -2.600435 -1.122749
7.98307 1.06968 6.23587 -1.155054 0.856077 -0.467145
10.47115 0.71683 10.23371 3.643249 0.128457 -1.086214
7.06230 4.65554 7.09813 -0.897765 -0.936876 1.308860
9.64750 3.76234 8.87204 -1.860195 1.797868 3.224698
7.55783 7.99578 11.43626 -2.323039 -0.555281 0.031829
10.79114 7.39651 4.04478 1.117278 1.760559 -1.611540
6.31753 10.74507 1.01285 0.435672 3.286471 2.568388
9.59247 9.91650 2.62956 0.397861 0.108851 1.653600
7.76567 7.74392 5.47196 -2.036311 -1.454049 -0.579041
10.65680 6.58965 10.44886 0.679968 0.569330 -0.512057
6.72733 10.39358 7.90107 -2.552430 3.923563 -2.046272
9.31374 9.21237 9.17285 -3.737328 -3.223462 1.226235
1.69038 0.92487 1.66246 -1.823594 -0.861783 -5.654431
4.83894 2.19318 3.42264 -0.834430 2.128324 1.503021
5.10400 4.54888 1.53132 0.326143 1.124327 0.253666
2.43679 5.07184 8.48603 0.428004 -1.285777 -0.842479
3.82274 2.04900 11.55721 0.757268 -0.932444 -0.964896
0.82222 1.45056 10.51444 -0.945398 1.103407 2.089989
3.95588 7.83855 2.98586 1.364972 0.647446 -0.373326
1.58794 9.72253 11.58548 0.919420 -0.833487 0.773245
4.26849 10.86066 3.83858 2.746900 -1.369730 -0.420375
1.42403 9.64900 2.86693 -2.515915 8.941219 -3.863368
2.11874 8.21743 6.01759 -1.254661 -4.995397 3.913073
0.94186 6.90342 6.56118 1.866460 1.067984 -0.627803
10.08839 2.51926 3.92425 3.080612 0.774703 -4.221373
11.37347 4.72888 2.17609 2.927934 -1.912589 4.431729
8.35247 4.73081 2.09571 -4.817124 0.920933 9.124892
9.87771 1.02724 6.07501 -1.079690 -1.322701 0.366596
9.97381 1.70811 8.82514 -1.122995 1.119002 0.513564
7.25481 2.84402 6.60469 7.647702 1.913482 -3.772925
10.16270 4.63451 10.62112 -0.820963 1.834979 -2.575170
11.23148 4.42189 7.86312 1.230813 4.514568 -1.573689
8.81458 1.64777 11.01162 -2.004443 -1.585568 0.252991
7.67759 10.19197 2.54674 2.433170 -0.300784 0.045532
9.53394 8.33572 5.02348 -1.596209 -0.041691 0.804479
7.15976 8.95489 6.80608 3.227329 1.216725 -4.291830
10.90872 10.09024 8.11011 2.499801 4.765040 -0.658970
9.40591 7.56926 0.11254 -1.041790 -0.780737 -1.606924
1.66435 4.06321 0.30615 0.885299 -1.191631 1.764418
5.10110 5.18482 4.24758 -1.056183 1.456831 0.247687
2.59691 4.37038 3.08102 1.151899 1.358978 -1.763877
3.80944 1.23003 6.06678 -1.215612 0.270674 -2.072866
1.05240 0.90494 4.51340 -1.424376 0.788784 2.221949
0.89825 0.87936 7.14115 2.347897 -1.314948 -0.776970
3.86770 2.26016 8.54047 1.828733 1.925623 2.017060
1.55435 3.67186 5.78791 0.606507 -1.973701 1.485671
4.73076 4.99714 9.84054 0.299958 2.652702 -0.624108
5.23937 4.81961 7.06824 1.631424 -0.988488 1.946938
1.58623 6.97607 1.59668 0.737562 -2.682099 -1.772923
4.21481 10.09569 1.02408 -1.406235 -2.247169 6.792667
3.36355 6.95881 5.77950 3.563088 -0.433791 -2.504759
1.03184 7.48801 4.28194 -3.934302 -0.716910 -2.371369
4.19713 7.79213 8.66452 0.530689 1.663217 1.549321
0.72514 9.52602 5.85415 0.568702 2.863091 3.278405
4.48755 10.72532 10.15767 0.508036 -1.057462 -0.756966
4.91264 10.48018 7.52146 1.148600 -1.061390 1.827334
2.09676 10.10672 8.71009 1.757296 0.061961 -2.541994
3.91222 7.52031 11.50052 -1.788675 -1.162011 -2.478163
0.93165 6.90006 10.46058 -1.515775 0.993253 1.930022
6.42038 1.17525 0.97693 0.494479 -0.809442 -2.386532
7.16815 4.14836 11.30382 -0.437881 -1.430623 0.384882
9.99991 5.54037 4.45597 -1.436918 0.021917 -0.323953
6.88914 0.38506 5.00894 -1.608926 1.571846 1.244682
7.50120 0.23175 7.65981 -0.455799 -0.890731 -1.510291
7.79497 4.63941 8.57100 0.693301 0.177433 -0.765535
6.30506 1.58792 9.86160 -0.915805 0.866192 1.388937
6.70902 7.09916 0.99964 1.029903 -1.969801 -0.561070
10.22812 8.23399 2.51363 0.123747 1.902397 1.943326
7.15234 9.93101 11.43781 -0.719778 -2.432616 0.688035
10.08858 10.84683 4.12150 0.267449 -1.259900 -3.082999
10.80096 10.91144 1.46155 2.175728 -1.131111 0.987393
6.33676 7.88693 4.49257 0.658437 -2.447739 1.429694
8.10088 5.85572 5.99843 -2.149495 1.451935 1.027832
9.86199 7.40623 9.10178 2.117993 -0.492434 0.634163
10.08097 10.22433 10.81410 -1.876315 -0.998489 0.406724
7.42367 9.78247 9.12304 1.309908 -0.453242 2.372968
6.65487 7.22158 10.08017 -1.816062 0.890566 0.939931
5.53108 11.12686 2.36812 0.313188 -0.284773 -0.060069
2.64274 11.06854 3.80404 -3.023541 2.893429 -0.305401
0.50597 2.78962 2.90816 1.567488 0.717543 3.214109
0.31783 6.49202 3.83022 2.437762 -0.868346 -0.477733
8.75441 4.78847 1.29261 5.987148 -0.285378 -10.194423
7.10808 2.79113 7.54279 -1.326282 -1.470510 7.352848
0.17751 3.59934 8.09992 1.142482 -3.438144 0.534701
9.21921 0.39316 1.30440 -1.159104 2.492970 -0.075929
6.27379 8.95699 6.35263 -4.321260 -0.509018 -1.478420
0.15168 11.05216 9.61457 -1.313105 0.196161 -0.487001
2.91753 0.33963 2.78697 0.718591 -2.308453 1.816501
1.96395 9.21634 3.50329 5.762179 -3.510780 6.357215
9.15027 2.28630 4.07495 -5.587040 -1.343103 1.168862
1.10767 3.13796 4.14576 -1.529576 -0.643120 -3.304102
8.62876 5.73986 2.42454 -0.437379 1.726449 0.397889
9.76994 3.41937 7.57245 -1.788624 -1.402944 -3.834732
10.54673 3.57962 6.49174 0.454502 0.323749 0.341192
8.49713 2.25913 10.24022 0.687505 2.306104 -2.981549
7.22631 8.53636 7.75742 0.976072 -1.652492 1.535859
11.11800 9.06975 7.93850 1.285835 -1.831684 0.579538
3.15622 10.58190 4.40915 1.596926 -0.585318 1.994506
0.88735 9.82124 3.75475 -2.258431 0.831514 1.330132
10.26672 1.85430 1.54557 -0.437733 0.640240 -0.235730
11.19631 3.85261 1.69963 -0.492848 -2.845034 -2.682821
7.71304 4.37200 4.63609 -0.136195 -1.485704 -0.920477
6.47172 2.58845 6.16431 -7.634763 -1.694401 -3.797767
11.48287 5.03584 8.75435 0.272737 0.856089 0.078863
9.58491 2.26409 11.61450 -0.061162 -0.781065 0.422715
7.81722 9.55689 5.88745 -0.257441 -0.422785 2.579733
10.00652 9.58938 6.92816 0.639832 0.735027 0.253940
5.07524 10.24495 4.14842 1.702637 -1.456062 0.891557
1.30656 8.78420 2.51552 -2.615903 -7.352357 -3.563850
10.52879 2.91242 4.75500 1.365986 1.253526 3.206903
11.05148 5.53375 1.78617 -2.882257 6.029200 -4.069026
7.82536 2.91441 1.65473 0.124230 -0.887185 -0.383310
8.07298 3.85594 3.94640 -1.355276 1.102474 1.160842
10.01870 5.69897 7.57714 0.305463 -0.699032 -0.409349
8.48370 0.70085 10.36863 0.409888 0.505577 1.512525
9.80590 9.21521 7.80692 -3.893278 -1.421843 -2.800069
10.13380 10.91652 8.48047 1.022550 -0.817854 -1.028226
2.10046 10.65148 4.78315 0.245159 0.912465 -0.990572
5.38797 10.30758 10.55192 -0.814666 0.663169 -1.233653
8.94193 1.53742 1.30346 1.424737 -2.271075 1.273129
9.10249 5.80402 6.31861 -0.147001 -0.137144 0.648783
10.84221 9.61108 10.60106 0.362886 0.378877 0.703780
1.72277 0.92426 2.62843 0.670963 1.050710 6.125676
4.36396 10.32381 0.17454 -0.777280 1.007048 -5.641503
10.56167 11.10247 0.45236 -0.262780 -0.014817 0.996731
8.59206 4.84541 4.46451 0.786946 0.351197 0.686833
9.20168 9.57867 11.07021 0.946357 0.367576 0.223558
0.68722 1.23158 1.44072 -2.036306 0.924905 -1.087716
3.92408 2.24212 4.05799 -1.615114 -0.282948 -0.144580
5.30932 5.48548 2.11211 -0.120351 0.445228 0.416260
2.01480 4.86089 9.50954 0.265703 -0.084989 -0.851692
4.35492 1.61337 0.79682 -0.218718 -0.104722 -0.169334
0.03443 2.01555 11.19492 0.160039 0.426709 -0.078638
3.31106 8.07903 3.80976 -1.245519 0.574496 1.409357
2.40868 10.39943 11.26091 0.386786 -0.894631 0.189560
2.51769 8.80632 5.30088 0.678797 1.315607 -2.847621
1.02280 6.62038 7.62882 -0.759553 1.437381 0.399137
10.21225 0.19256 6.68664 -0.064193 0.100420 0.564783
8.94497 1.41928 8.49593 1.045953 0.237701 -0.113287
9.31841 4.48671 11.27562 -0.301013 0.127479 0.313967
7.74800 9.50250 1.69647 -0.142846 -0.714794 -0.217814
9.76941 7.80015 5.97960 -0.315526 -0.464273 0.136050
9.10190 7.72386 10.58847 -0.035666 -0.858921 0.691825
2.47069 0.47179 1.06525 0.793978 -0.007732 -0.335304
5.32256 2.70211 4.28971 1.495166 0.940024 0.735993
5.78974 3.78855 1.95054 0.817043 -0.619507 0.230615
2.80327 6.10959 8.49493 -0.143576 0.086185 -0.091167
4.13289 3.09128 11.57456 0.513279 0.813491 -0.255707
0.71777 0.57317 11.20241 0.799109 -0.513254 -0.361539
4.89308 8.43934 3.16351 0.394340 0.039009 0.147546
1.11053 9.77354 10.62090 -1.222501 -0.010647 -0.543832
2.53579 8.58237 6.94277 0.119776 -0.019635 0.805668
0.56656 6.21557 5.77944 -1.139147 0.988153 -0.150080
10.37037 1.99534 6.31910 -0.613900 -0.068685 0.532780
10.76821 1.85178 8.15185 0.858355 -0.548342 -1.422948
11.02306 4.11775 10.92229 1.538436 -0.808745 0.720090
7.84894 11.21841 2.08179 0.294760 0.124618 0.405610
8.86684 7.93545 4.16378 0.524460 -0.424384 -0.107717
8.96110 6.56423 0.29660 0.218773 -0.282600 0.634443
-----------------------------------------------------------------------------------
total drift: 0.020889 0.038800 0.040710
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -901.7428330137 eV
energy without entropy= -901.7066984711 energy(sigma->0) = -901.73078817
d Force = 0.2827719E+00[-0.135E+02, 0.141E+02] d Energy = 0.2746784E+01-0.246E+01
d Force =-0.2868902E+03[-0.350E+03,-0.223E+03] d Ewald =-0.2884849E+03 0.159E+01
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 730936953 0 0
maximum distance moved by ions : 0.49E-01
Prediction of Wavefunctions ALPHA= 1.374 BETA=-0.692
Iteration 8( 1) number of electron 543.9999880 magnetization
Iteration 8( 2) number of electron 543.9999881 magnetization
Iteration 8( 3) number of electron 543.9999878 magnetization
Iteration 8( 4) number of electron 543.9999879 magnetization
Iteration 8( 5) number of electron 543.9999879 magnetization
Iteration 8( 6) number of electron 543.9999880 magnetization
Iteration 8( 7) number of electron 543.9999879 magnetization
Iteration 8( 8) number of electron 543.9999879 magnetization
Iteration 8( 9) number of electron 543.9999879 magnetization
Iteration 8( 10) number of electron 543.9999879 magnetization
Iteration 8( 11) number of electron 543.9999879 magnetization
Iteration 8( 12) number of electron 543.9999879 magnetization
Iteration 8( 13) number of electron 543.9999879 magnetization
Iteration 8( 14) number of electron 543.9999879 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -60.2058025 -96.3930732 42.4437331 -10.7210582 -4.6153728 -9.1765976
in kB -61.3210790 -98.1786972 43.2299778 -10.9196594 -4.7008698 -9.3465886
external PRESSURE = -38.7565995 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 49.35 kB
total pressure = 10.59 kB
Total+kin. -7.505 -57.427 96.704 -7.232 -7.473 -7.662
energy-cutoff : 400.00
volume of cell : 1573.04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.03489 2.25774 0.08259 -1.331659 2.673937 -0.045362
5.04133 0.82580 4.71835 -0.666991 -1.445442 -0.980570
1.57446 5.05236 1.79184 -0.424743 -1.402059 0.229044
4.29339 4.13560 3.18733 -0.335555 -0.669288 -2.146059
1.90409 1.74496 5.98477 -0.812900 -2.078765 -1.540920
4.61079 1.38860 9.85098 -0.790771 1.754268 -0.064687
1.25107 4.93011 6.97377 1.492976 -0.469870 0.349280
4.15818 4.23166 8.44349 0.560408 -0.116010 -0.559283
2.03445 7.67325 0.13896 0.839468 -0.061333 -2.826655
4.66260 6.85873 4.51970 -1.121603 -0.442659 0.394923
1.03510 10.69761 1.43849 -2.368757 0.692259 -0.714012
3.52593 9.63742 2.49948 3.595777 0.707166 -1.416510
4.86661 6.90665 9.95960 -0.107481 -0.521473 1.538577
0.86530 10.55670 7.28055 1.348201 2.216006 -0.939526
3.76443 9.77512 8.62589 1.844799 -0.745684 0.935122
7.06293 2.15430 11.32641 -0.931495 0.990758 3.863277
10.67181 0.65418 4.50560 2.992803 4.611821 -0.993183
6.78830 5.16742 0.96881 -0.336058 -0.021008 -0.338907
9.85380 4.41496 3.26537 3.583359 -4.126558 -2.914836
7.98033 1.05695 6.22424 -1.764582 1.071527 -0.576547
10.49770 0.72070 10.20604 4.459070 0.129740 -0.167258
7.04896 4.65340 7.12379 -1.498644 -1.027793 -0.960083
9.62602 3.76354 8.87263 -0.451209 1.651857 0.475794
7.54599 7.98993 11.43687 -2.520750 0.086498 0.184473
10.80093 7.40493 4.02824 1.156899 1.031752 -1.154221
6.31301 10.75460 1.02061 1.370509 3.458544 1.634001
9.58382 9.90702 2.65429 0.698333 1.085179 1.571909
7.75888 7.74479 5.44223 -2.236845 -2.085927 0.539311
10.67105 6.59489 10.43393 0.420882 0.885348 -0.033798
6.70898 10.42095 7.91613 -3.530892 3.159711 -3.605377
9.27772 9.18109 9.15399 -3.127430 -3.757753 0.088912
1.68182 0.90947 1.67460 -3.202685 -0.278961 -12.513590
4.81784 2.20779 3.45466 -0.963900 3.051040 2.733177
5.11817 4.55411 1.52597 0.145794 2.782499 1.185181
2.45554 5.05254 8.45938 0.441962 -1.022577 -0.496939
3.80476 2.05134 11.55235 1.729043 -0.518430 -0.803711
0.82958 1.47279 10.54115 -0.938044 1.196209 1.450574
3.97300 7.86239 2.99185 2.489008 1.340682 0.873141
1.56884 9.70463 11.60272 1.678230 -0.959358 0.886014
4.30666 10.81869 3.86976 -3.949990 4.799120 -2.950657
1.40473 9.65785 2.81770 -0.359182 -1.745235 2.766702
2.16338 8.21150 6.09143 -0.310359 -3.779565 1.465066
0.95916 6.89296 6.57199 1.328746 -1.149651 -0.991731
10.06020 2.52692 3.94331 2.004474 0.941451 -2.445707
11.35573 4.72696 2.12448 2.256615 12.424220 6.075647
8.36616 4.75944 2.09276 -0.904248 -0.183604 -0.554243
9.84658 1.00315 6.04028 -0.887747 -0.942107 1.340747
10.00779 1.73877 8.85019 -1.196097 2.240428 -0.412962
7.21997 2.82516 6.59600 -0.834918 -0.684125 -0.112340
10.15820 4.66177 10.59653 0.186997 1.047918 -1.639068
11.26224 4.43727 7.85409 -2.546898 2.247941 -5.476081
8.78570 1.67559 11.02250 -2.678807 2.688930 0.026155
7.72258 10.20570 2.57474 2.148291 -0.249960 -0.741081
9.51356 8.31560 5.02628 -0.829430 0.348486 0.885110
7.12542 8.94741 6.78573 -2.391383 -0.076364 -4.270299
10.94510 10.13117 8.08004 4.579463 4.596249 -1.803925
9.37104 7.57299 0.10460 -1.001589 -1.987537 -1.477706
1.67756 4.04381 0.34895 0.887795 -0.963654 1.357156
5.07244 5.20224 4.22331 -0.847443 1.337018 0.760449
2.62506 4.39846 3.03570 0.537423 1.558157 -1.369312
3.79568 1.23877 6.01731 -1.326236 0.311148 -1.376950
1.03492 0.94610 4.53495 -1.335192 0.422398 2.164351
0.93936 0.85808 7.11144 2.071088 -1.326393 -0.141495
3.90171 2.29103 8.57935 1.506918 2.229668 1.219860
1.53144 3.64701 5.83700 0.948313 -2.273760 1.118543
4.70952 5.03226 9.80451 0.653884 2.731066 0.064852
5.27299 4.79565 7.10997 1.248403 -0.744723 1.692786
1.59487 6.94785 1.54869 0.641366 -3.042212 -0.569438
4.18738 10.09476 1.05611 -1.719054 -1.002455 5.796311
3.42463 6.93444 5.74692 2.907429 0.015549 -1.912958
0.96058 7.44745 4.26936 -4.223181 -3.393749 -3.454157
4.21904 7.79782 8.69408 0.121387 1.919877 0.805818
0.71007 9.58200 5.90079 0.566819 2.103481 2.566894
4.49874 10.70192 10.15132 -6.712964 1.476244 -3.138028
4.92999 10.45125 7.55637 0.830200 -0.745541 1.524716
2.13911 10.11129 8.67872 0.869580 0.221258 -2.330305
3.87052 7.50990 11.44857 -1.736123 -1.122964 -2.021776
0.90639 6.92496 10.50019 -1.517681 0.684651 1.510317
6.44192 1.16733 0.92766 -0.571095 -1.841349 -1.691767
7.16707 4.12294 11.34288 -0.500891 -1.536114 -0.376487
9.97686 5.52503 4.43120 -0.049952 1.476693 0.323007
6.87416 0.41508 5.04021 -1.884442 1.188316 0.647219
7.46494 0.20278 7.61335 0.102805 -0.037286 -1.133747
7.78408 4.63882 8.53117 1.903571 -0.007480 1.115178
6.28521 1.58801 9.89384 -0.498460 0.976430 0.880624
6.73805 7.07664 0.97436 0.621045 -2.138297 -0.004842
10.22764 8.28479 2.55432 0.447276 1.003715 1.522205
7.12908 9.90661 11.50026 -0.678346 -2.577433 -0.148116
10.11338 10.89010 4.08079 -0.368435 -3.088695 -3.206448
10.84241 10.89482 1.50750 1.460586 -1.034278 0.191280
6.35160 7.83191 4.51869 0.045962 -2.269944 0.711035
8.07778 5.86957 6.02116 -2.384462 1.557769 0.877242
9.89242 7.41094 9.11907 1.875028 -0.225269 0.343215
10.05862 10.20664 10.84347 -0.287655 0.137181 0.049743
7.43187 9.79892 9.08026 1.894694 -1.090103 4.073591
6.60252 7.21912 10.12344 -1.622613 0.865761 0.436513
5.66772 11.10931 2.28964 -0.505914 -0.122558 0.874459
2.67100 11.26743 3.84502 -2.220298 2.465535 -1.630801
0.73691 2.74637 2.96515 1.247076 0.834919 3.150124
0.69027 6.37384 3.79457 1.553492 2.456780 1.095984
8.87121 4.79494 1.12226 0.710829 -0.758066 -0.031920
7.07746 2.77830 7.73093 -0.287972 -0.871758 -0.817393
0.13060 3.63469 8.09612 2.573880 -5.850126 1.367506
9.23797 0.46027 1.45197 -1.482077 2.568330 -0.333843
6.10943 8.94341 6.25709 1.000965 -0.325823 1.213542
0.14631 11.21485 9.61931 -1.457358 0.013105 -0.262262
2.90858 0.19366 2.84843 -0.032705 -2.051450 2.643659
2.42638 9.53956 3.51162 -2.689053 -0.117627 1.537239
9.07965 2.27615 4.11490 -2.883631 -0.399374 0.873775
1.27712 2.99486 4.22927 -1.650872 -0.277308 -3.747080
8.62196 5.71409 2.42756 -0.019935 3.220699 0.696581
9.86519 3.34931 7.37128 -0.515288 -0.488910 -2.843665
10.55541 3.54846 6.50186 -1.335623 -0.473274 0.648822
8.49872 2.36154 10.26693 0.975024 1.505088 -1.991106
7.34721 8.60299 7.73793 0.535979 -1.842530 1.328829
11.11069 9.17233 7.94587 1.300577 -4.902371 0.512511
3.27423 10.60698 4.42502 1.572033 -0.666166 1.623242
0.99950 9.88909 3.95021 -0.213932 -0.463152 -2.379421
10.37971 1.97760 1.35837 0.867530 0.134985 -0.077002
11.21693 3.94193 1.72788 -1.857869 -10.607247 -6.791172
7.81990 4.13838 4.92926 0.358759 -0.138241 -2.013836
6.23657 2.53540 6.10447 0.452398 0.647267 0.787667
11.49396 5.01132 8.56621 2.094631 5.420778 6.085489
9.51719 2.09921 0.01542 1.858495 0.475759 1.729947
7.82707 9.42007 6.09872 0.866122 1.615212 0.416897
10.00804 9.59972 6.96405 0.791624 1.054311 -0.176609
5.02388 10.32774 4.10956 9.129848 -6.963401 3.433089
1.12049 8.59786 2.41431 0.658238 1.478219 1.158074
10.57539 2.98883 4.76369 0.339215 0.165457 1.664269
10.99681 5.69868 1.69500 -0.173181 -0.767986 -0.781350
7.76969 2.78101 1.57837 0.695506 -1.369136 -0.485813
7.98763 4.12149 3.70576 -0.122771 0.534258 1.468645
9.97498 5.66444 7.53163 0.025407 -0.405009 -0.668947
8.59415 0.82246 10.53941 -0.965797 -4.079744 -1.149050
9.76573 9.14411 7.69057 -3.723492 -1.504680 -1.185133
10.24018 10.74232 8.48621 -2.160183 2.044645 0.460227
2.28534 10.55207 4.82499 -0.486767 0.771938 -0.345228
5.28127 10.38853 10.43547 6.088948 -2.260664 1.269969
8.62083 1.57414 1.26552 0.453405 -1.303437 1.930474
9.07583 5.77091 6.37417 0.228853 0.021013 0.921988
10.82480 9.63445 10.59574 0.659933 0.298209 0.597677
1.78376 0.86475 2.56664 1.458766 0.768443 11.136599
4.42039 10.21701 0.20296 -0.329453 0.187940 -5.650842
10.53445 11.20323 0.54701 -0.097617 -0.204387 1.277847
8.72623 4.75166 4.38949 -1.767986 -0.226270 1.844947
9.29102 9.52113 10.94564 -0.512772 -0.405998 1.093553
0.63792 1.29133 1.38621 -0.266455 0.317946 -0.053061
3.90861 2.25765 4.15795 -0.907167 -0.226331 -0.772774
5.35539 5.50526 2.19675 -0.415852 -0.493042 -0.692163
2.06303 4.85542 9.50972 0.241784 0.006540 -1.154819
4.35050 1.63497 0.81192 -0.437017 0.067541 -0.570023
0.03075 1.92248 11.27196 -0.192755 0.861688 0.146785
3.37444 8.15569 3.85491 -1.128190 0.363066 0.938547
2.42635 10.34081 11.27487 0.162126 -0.850452 0.197732
2.44705 8.85626 5.26289 -0.407677 -0.639361 -0.368555
0.79056 6.63930 7.65273 -0.433220 1.712779 -0.199847
10.15489 0.19763 6.71443 -0.007226 0.208739 0.306203
9.00217 1.46102 8.49941 0.488650 -0.190074 -0.347955
9.29890 4.50965 11.26641 0.270027 0.207453 -0.191798
7.74041 9.52532 1.70008 -0.167785 -0.762135 0.227342
9.71698 7.82821 6.00662 -0.195738 -0.764080 0.207650
8.94115 7.52770 10.62873 0.655191 -0.681057 -0.064422
2.47301 0.45593 1.02681 0.100789 0.472508 0.260966
5.30586 2.78283 4.35590 0.899298 0.067484 -0.325213
5.84349 3.89490 1.97689 1.215074 -1.645952 0.648373
2.86311 6.08645 8.45249 -0.475018 -0.108729 -0.133680
4.13192 3.10449 11.53310 0.373110 0.354487 -0.171014
0.73606 0.57731 11.16801 1.123703 -1.083548 -0.065431
4.93943 8.52985 3.27113 -0.784638 -0.941795 -0.454532
1.09859 9.74144 10.66081 -1.501916 0.003245 -1.297962
2.66544 8.59379 6.99396 -0.398571 -0.402295 0.034155
0.38656 6.16880 5.83134 -0.186373 2.520826 0.910907
10.28080 2.00321 6.31925 -0.657158 -0.716194 0.281253
10.80789 1.90021 8.17839 0.745862 -0.720285 -1.376338
11.06324 4.16604 10.95723 0.070856 -0.243144 0.120534
7.88309 11.21663 2.01873 0.386634 -0.075401 0.806245
8.88132 7.81115 4.24249 0.377997 -0.901079 -0.967818
8.95528 6.54491 0.34553 0.544806 0.358010 0.918056
-----------------------------------------------------------------------------------
total drift: -0.026049 0.030687 -0.020118
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -911.6394785167 eV
energy without entropy= -911.5570588840 energy(sigma->0) = -911.61200531
d Force = 0.9852197E+01[-0.555E+01, 0.253E+02] d Energy = 0.9896646E+01-0.444E-01
d Force =-0.1141818E+03[-0.161E+03,-0.670E+02] d Ewald =-0.1125733E+03-0.161E+01
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RANDOM_SEED = 730936953 0 0
maximum distance moved by ions : 0.42E-01
Prediction of Wavefunctions ALPHA= 1.251 BETA=-0.527