mirror of https://gitlab.com/QEF/q-e.git
1851 lines
69 KiB
Plaintext
1851 lines
69 KiB
Plaintext
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Program WANNIER_HAM v.6.0 (svn rev. 13286) starts on 8Feb2017 at 10:24:33
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/NiO.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PZ NOGX NOGC ( 1 1 0 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file Ni.pz-nd-rrkjus.UPF: wavefunction(s) 4S renormalized
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file O.pz-rrkjus.UPF: wavefunction(s) 2S renormalized
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 379 379 139 5029 5029 1037
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Check: negative/imaginary core charge= -0.000114 0.000000
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negative rho (up, down): 3.224E-06 0.000E+00
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Spin 1
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Wannier # 1 centered on atom Ni (position 0.00000 0.00000 0.00000 )
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Bands for generation: from 2 to 9
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Trial wavefunction ingredients:
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1.0000000000 of l=2, m=1
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Wannier # 2 centered on atom Ni (position 0.00000 0.00000 0.00000 )
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Bands for generation: from 2 to 9
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Trial wavefunction ingredients:
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1.0000000000 of l=2, m=2
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Wannier # 3 centered on atom Ni (position 0.00000 0.00000 0.00000 )
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Bands for generation: from 2 to 9
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Trial wavefunction ingredients:
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1.0000000000 of l=2, m=3
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Wannier # 4 centered on atom Ni (position 0.00000 0.00000 0.00000 )
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Bands for generation: from 2 to 9
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Trial wavefunction ingredients:
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1.0000000000 of l=2, m=4
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Wannier # 5 centered on atom Ni (position 0.00000 0.00000 0.00000 )
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Bands for generation: from 2 to 9
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Trial wavefunction ingredients:
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1.0000000000 of l=2, m=5
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Wannier # 6 centered on atom O (position 0.50000 0.50000 0.50000 )
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Bands for generation: from 2 to 9
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Trial wavefunction ingredients:
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1.0000000000 of l=1, m=1
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Wannier # 7 centered on atom O (position 0.50000 0.50000 0.50000 )
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Bands for generation: from 2 to 9
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Trial wavefunction ingredients:
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1.0000000000 of l=1, m=2
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Wannier # 8 centered on atom O (position 0.50000 0.50000 0.50000 )
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Bands for generation: from 2 to 9
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Trial wavefunction ingredients:
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1.0000000000 of l=1, m=3
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Computing k-point 1
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Computing k-point 1048
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Computing k-point 1049
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Computing k-point 1050
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Computing k-point 1051
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Computing k-point 1052
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Computing k-point 1053
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Computing k-point 1054
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Computing k-point 1055
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Computing k-point 1056
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Computing k-point 1057
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Computing k-point 1058
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Computing k-point 1059
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Computing k-point 1060
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Computing k-point 1061
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Computing k-point 1062
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Computing k-point 1063
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Computing k-point 1064
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Computing k-point 1065
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Computing k-point 1066
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Computing k-point 1067
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Computing k-point 1068
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Computing k-point 1069
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Computing k-point 1070
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Computing k-point 1071
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Computing k-point 1072
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Computing k-point 1073
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Computing k-point 1074
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Computing k-point 1075
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Computing k-point 1076
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Computing k-point 1077
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Computing k-point 1078
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Computing k-point 1079
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Computing k-point 1080
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Computing k-point 1081
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Computing k-point 1082
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Computing k-point 1083
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Computing k-point 1084
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Computing k-point 1085
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Computing k-point 1086
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Computing k-point 1087
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Computing k-point 1088
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Computing k-point 1089
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Computing k-point 1090
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Computing k-point 1091
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Computing k-point 1092
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Computing k-point 1093
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Computing k-point 1094
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Computing k-point 1095
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Computing k-point 1096
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Computing k-point 1097
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Computing k-point 1098
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Computing k-point 1099
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Computing k-point 1100
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Computing k-point 1101
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Computing k-point 1102
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Computing k-point 1103
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Computing k-point 1104
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Computing k-point 1106
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Computing k-point 1107
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Computing k-point 1109
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Computing k-point 1110
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Computing k-point 1111
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Computing k-point 1112
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Computing k-point 1113
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Computing k-point 1114
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Computing k-point 1115
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Computing k-point 1116
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Computing k-point 1117
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Computing k-point 1118
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Computing k-point 1119
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Computing k-point 1120
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Computing k-point 1121
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Computing k-point 1122
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Computing k-point 1123
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Computing k-point 1124
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Computing k-point 1125
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Computing k-point 1126
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Computing k-point 1127
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Computing k-point 1128
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Computing k-point 1129
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Computing k-point 1130
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Computing k-point 1131
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Computing k-point 1132
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Computing k-point 1133
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Computing k-point 1134
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Computing k-point 1135
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Computing k-point 1136
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Computing k-point 1137
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Computing k-point 1139
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Computing k-point 1140
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Computing k-point 1142
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Computing k-point 1143
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Computing k-point 1144
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Computing k-point 1146
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Computing k-point 1147
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Computing k-point 1150
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Computing k-point 1151
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Computing k-point 1152
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Computing k-point 1153
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Computing k-point 1156
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Computing k-point 1157
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Computing k-point 1159
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Computing k-point 1160
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Computing k-point 1161
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Computing k-point 1162
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Computing k-point 1163
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Computing k-point 1164
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Computing k-point 1166
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Computing k-point 1167
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Computing k-point 1169
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Computing k-point 1170
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Computing k-point 1172
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Computing k-point 1173
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Computing k-point 1174
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Computing k-point 1176
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Computing k-point 1177
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Computing k-point 1179
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Computing k-point 1180
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Computing k-point 1181
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Computing k-point 1182
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Computing k-point 1183
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Computing k-point 1184
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Computing k-point 1185
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Computing k-point 1186
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Computing k-point 1187
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Computing k-point 1190
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Computing k-point 1192
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Computing k-point 1193
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Computing k-point 1194
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Computing k-point 1195
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Computing k-point 1196
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Computing k-point 1197
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Computing k-point 1199
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Computing k-point 1200
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Computing k-point 1201
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Computing k-point 1202
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Computing k-point 1203
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Computing k-point 1204
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Computing k-point 1206
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Computing k-point 1207
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Computing k-point 1210
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Computing k-point 1211
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Computing k-point 1212
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Computing k-point 1213
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Computing k-point 1214
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Computing k-point 1217
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Computing k-point 1218
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Computing k-point 1219
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Computing k-point 1220
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Computing k-point 1221
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Computing k-point 1222
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Computing k-point 1223
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Computing k-point 1224
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Computing k-point 1225
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Computing k-point 1226
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Computing k-point 1227
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Computing k-point 1228
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Computing k-point 1229
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Computing k-point 1230
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Computing k-point 1231
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Computing k-point 1232
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Computing k-point 1233
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Computing k-point 1234
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Computing k-point 1235
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Computing k-point 1236
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Computing k-point 1237
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Computing k-point 1238
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Computing k-point 1239
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Computing k-point 1240
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Computing k-point 1241
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Computing k-point 1242
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Computing k-point 1243
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Computing k-point 1244
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Computing k-point 1245
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Computing k-point 1246
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Computing k-point 1247
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Computing k-point 1248
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Computing k-point 1249
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Computing k-point 1250
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Computing k-point 1251
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Computing k-point 1252
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Computing k-point 1253
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Computing k-point 1254
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Computing k-point 1255
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Computing k-point 1256
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Computing k-point 1257
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Computing k-point 1258
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Computing k-point 1259
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Computing k-point 1260
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Computing k-point 1261
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Computing k-point 1262
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Computing k-point 1263
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Computing k-point 1264
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Computing k-point 1265
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Computing k-point 1266
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Computing k-point 1267
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Computing k-point 1268
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Computing k-point 1269
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Computing k-point 1270
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Computing k-point 1271
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Computing k-point 1272
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Computing k-point 1273
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Computing k-point 1274
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Computing k-point 1275
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Computing k-point 1276
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Computing k-point 1277
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Computing k-point 1278
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Computing k-point 1279
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Computing k-point 1280
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Computing k-point 1281
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Computing k-point 1282
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Computing k-point 1283
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Computing k-point 1284
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Computing k-point 1285
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Computing k-point 1286
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Computing k-point 1287
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Computing k-point 1288
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Computing k-point 1289
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Computing k-point 1290
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Computing k-point 1291
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Computing k-point 1292
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Computing k-point 1293
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Computing k-point 1294
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Computing k-point 1296
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Computing k-point 1297
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Computing k-point 1298
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Computing k-point 1299
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Computing k-point 1300
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Computing k-point 1301
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Computing k-point 1302
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Computing k-point 1303
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Computing k-point 1304
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Computing k-point 1305
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Computing k-point 1306
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Computing k-point 1307
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Computing k-point 1310
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Computing k-point 1311
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Computing k-point 1312
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Computing k-point 1313
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Computing k-point 1314
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Computing k-point 1317
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Computing k-point 1318
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Computing k-point 1319
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Computing k-point 1320
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Computing k-point 1321
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Computing k-point 1322
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Computing k-point 1323
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Computing k-point 1324
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Computing k-point 1325
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Computing k-point 1326
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Computing k-point 1327
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Computing k-point 1328
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Computing k-point 1329
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Computing k-point 1330
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Computing k-point 1331
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Computing k-point 1332
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Computing k-point 1333
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Computing k-point 1334
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Computing k-point 1335
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Computing k-point 1336
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Computing k-point 1337
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Computing k-point 1339
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Computing k-point 1340
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Computing k-point 1341
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Computing k-point 1342
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Computing k-point 1343
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Computing k-point 1344
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Computing k-point 1345
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Computing k-point 1346
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Computing k-point 1347
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Computing k-point 1350
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Computing k-point 1351
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Computing k-point 1352
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Computing k-point 1353
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Computing k-point 1354
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Computing k-point 1356
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Computing k-point 1357
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Computing k-point 1359
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Computing k-point 1360
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Computing k-point 1361
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Computing k-point 1362
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Computing k-point 1363
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Computing k-point 1364
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Computing k-point 1365
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Computing k-point 1366
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Computing k-point 1367
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Computing k-point 1368
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Computing k-point 1369
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Computing k-point 1370
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Computing k-point 1371
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Computing k-point 1372
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Computing k-point 1373
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Computing k-point 1374
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Computing k-point 1376
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Computing k-point 1378
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Computing k-point 1379
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Computing k-point 1380
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Computing k-point 1381
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Computing k-point 1382
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Computing k-point 1383
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Computing k-point 1384
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Computing k-point 1385
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Computing k-point 1386
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Computing k-point 1390
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Computing k-point 1391
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Computing k-point 1392
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Computing k-point 1393
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Computing k-point 1394
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Computing k-point 1395
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Computing k-point 1396
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Computing k-point 1397
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Computing k-point 1399
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Computing k-point 1400
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Computing k-point 1401
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Computing k-point 1402
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Computing k-point 1403
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Computing k-point 1404
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Computing k-point 1405
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Computing k-point 1406
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Computing k-point 1407
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Computing k-point 1408
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Computing k-point 1409
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Computing k-point 1410
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Computing k-point 1411
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Computing k-point 1412
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Computing k-point 1413
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Computing k-point 1414
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Computing k-point 1416
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Computing k-point 1417
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Computing k-point 1418
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Computing k-point 1419
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Computing k-point 1420
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Computing k-point 1421
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Computing k-point 1422
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Computing k-point 1423
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Computing k-point 1424
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Computing k-point 1425
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Computing k-point 1426
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Computing k-point 1427
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Computing k-point 1428
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Computing k-point 1429
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Computing k-point 1430
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Computing k-point 1431
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Computing k-point 1432
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Computing k-point 1433
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Computing k-point 1436
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Computing k-point 1437
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Computing k-point 1438
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Computing k-point 1439
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Computing k-point 1440
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Computing k-point 1441
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Computing k-point 1442
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Computing k-point 1443
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Computing k-point 1444
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Computing k-point 1445
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Computing k-point 1446
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Computing k-point 1447
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Computing k-point 1448
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Computing k-point 1449
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Computing k-point 1450
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Computing k-point 1451
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Computing k-point 1452
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Computing k-point 1453
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Computing k-point 1454
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Computing k-point 1455
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Computing k-point 1456
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Computing k-point 1457
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Computing k-point 1458
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Computing k-point 1459
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Computing k-point 1460
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Computing k-point 1461
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Computing k-point 1462
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Computing k-point 1463
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Computing k-point 1464
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Computing k-point 1465
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Computing k-point 1466
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Computing k-point 1467
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Computing k-point 1468
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Computing k-point 1469
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Computing k-point 1470
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Computing k-point 1471
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Computing k-point 1472
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Computing k-point 1473
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Computing k-point 1474
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Computing k-point 1475
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Computing k-point 1476
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Computing k-point 1477
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Computing k-point 1478
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Computing k-point 1479
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Computing k-point 1480
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Computing k-point 1481
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Computing k-point 1482
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Computing k-point 1483
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Computing k-point 1484
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Computing k-point 1485
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Computing k-point 1486
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Computing k-point 1487
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Computing k-point 1488
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Computing k-point 1489
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Computing k-point 1490
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Computing k-point 1491
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Computing k-point 1492
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Computing k-point 1493
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Computing k-point 1494
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Computing k-point 1495
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Computing k-point 1496
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Computing k-point 1497
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Computing k-point 1498
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Computing k-point 1499
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Computing k-point 1500
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Computing k-point 1501
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Computing k-point 1502
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Computing k-point 1503
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Computing k-point 1504
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Computing k-point 1506
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Computing k-point 1512
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Computing k-point 1513
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Computing k-point 1517
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Computing k-point 1521
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Computing k-point 1522
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Computing k-point 1523
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Computing k-point 1524
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Computing k-point 1525
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Computing k-point 1526
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Computing k-point 1527
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Computing k-point 1528
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Computing k-point 1529
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Computing k-point 1530
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Computing k-point 1531
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Computing k-point 1532
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Computing k-point 1533
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Computing k-point 1536
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Computing k-point 1537
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Computing k-point 1538
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Computing k-point 1539
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Computing k-point 1540
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Computing k-point 1542
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Computing k-point 1545
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Computing k-point 1546
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Computing k-point 1547
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Computing k-point 1548
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Computing k-point 1549
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Computing k-point 1550
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Computing k-point 1551
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Computing k-point 1552
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Computing k-point 1553
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Computing k-point 1554
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Computing k-point 1555
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Computing k-point 1556
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Computing k-point 1557
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Computing k-point 1558
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Computing k-point 1559
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Computing k-point 1560
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Computing k-point 1561
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Computing k-point 1562
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Computing k-point 1563
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Computing k-point 1564
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Computing k-point 1565
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Computing k-point 1566
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Computing k-point 1567
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Computing k-point 1568
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Computing k-point 1569
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Computing k-point 1570
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Computing k-point 1571
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Computing k-point 1572
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Computing k-point 1573
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Computing k-point 1574
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Computing k-point 1575
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Computing k-point 1576
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Computing k-point 1577
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Computing k-point 1578
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Computing k-point 1579
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Computing k-point 1580
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Computing k-point 1581
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Computing k-point 1582
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Computing k-point 1586
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Computing k-point 1588
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Computing k-point 1589
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Computing k-point 1590
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Computing k-point 1591
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Computing k-point 1592
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Computing k-point 1593
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Computing k-point 1594
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Computing k-point 1595
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Computing k-point 1596
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Computing k-point 1597
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Computing k-point 1598
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Computing k-point 1599
|
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Computing k-point 1600
|
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Computing k-point 1601
|
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Computing k-point 1602
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Computing k-point 1603
|
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Computing k-point 1604
|
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Computing k-point 1605
|
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Computing k-point 1606
|
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Computing k-point 1607
|
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Computing k-point 1608
|
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Computing k-point 1609
|
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Computing k-point 1610
|
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Computing k-point 1611
|
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Computing k-point 1612
|
|
Computing k-point 1613
|
|
Computing k-point 1614
|
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Computing k-point 1615
|
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Computing k-point 1616
|
|
Computing k-point 1617
|
|
Computing k-point 1618
|
|
Computing k-point 1619
|
|
Computing k-point 1620
|
|
Computing k-point 1621
|
|
Computing k-point 1622
|
|
Computing k-point 1623
|
|
Computing k-point 1624
|
|
Computing k-point 1625
|
|
Computing k-point 1626
|
|
Computing k-point 1627
|
|
Computing k-point 1628
|
|
Computing k-point 1629
|
|
Computing k-point 1630
|
|
Computing k-point 1631
|
|
Computing k-point 1632
|
|
Computing k-point 1633
|
|
Computing k-point 1634
|
|
Computing k-point 1635
|
|
Computing k-point 1636
|
|
Computing k-point 1637
|
|
Computing k-point 1638
|
|
Computing k-point 1639
|
|
Computing k-point 1640
|
|
Computing k-point 1641
|
|
Computing k-point 1642
|
|
Computing k-point 1643
|
|
Computing k-point 1644
|
|
Computing k-point 1645
|
|
Computing k-point 1646
|
|
Computing k-point 1647
|
|
Computing k-point 1648
|
|
Computing k-point 1649
|
|
Computing k-point 1650
|
|
Computing k-point 1651
|
|
Computing k-point 1652
|
|
Computing k-point 1653
|
|
Computing k-point 1654
|
|
Computing k-point 1655
|
|
Computing k-point 1656
|
|
Computing k-point 1657
|
|
Computing k-point 1658
|
|
Computing k-point 1659
|
|
Computing k-point 1660
|
|
Computing k-point 1661
|
|
Computing k-point 1662
|
|
Computing k-point 1663
|
|
Computing k-point 1664
|
|
Computing k-point 1665
|
|
Computing k-point 1666
|
|
Computing k-point 1667
|
|
Computing k-point 1668
|
|
Computing k-point 1669
|
|
Computing k-point 1670
|
|
Computing k-point 1671
|
|
Computing k-point 1672
|
|
Computing k-point 1673
|
|
Computing k-point 1674
|
|
Computing k-point 1675
|
|
Computing k-point 1676
|
|
Computing k-point 1677
|
|
Computing k-point 1678
|
|
Computing k-point 1679
|
|
Computing k-point 1680
|
|
Computing k-point 1681
|
|
Computing k-point 1682
|
|
Computing k-point 1683
|
|
Computing k-point 1684
|
|
Computing k-point 1685
|
|
Computing k-point 1686
|
|
Computing k-point 1687
|
|
Computing k-point 1688
|
|
Computing k-point 1689
|
|
Computing k-point 1690
|
|
Computing k-point 1691
|
|
Computing k-point 1692
|
|
Computing k-point 1693
|
|
Computing k-point 1694
|
|
Computing k-point 1695
|
|
Computing k-point 1696
|
|
Computing k-point 1697
|
|
Computing k-point 1698
|
|
Computing k-point 1699
|
|
Computing k-point 1700
|
|
Computing k-point 1701
|
|
Computing k-point 1702
|
|
Computing k-point 1703
|
|
Computing k-point 1704
|
|
Computing k-point 1705
|
|
Computing k-point 1706
|
|
Computing k-point 1707
|
|
Computing k-point 1708
|
|
Computing k-point 1709
|
|
Computing k-point 1710
|
|
Computing k-point 1711
|
|
Computing k-point 1712
|
|
Computing k-point 1713
|
|
Computing k-point 1714
|
|
Computing k-point 1715
|
|
Computing k-point 1716
|
|
Computing k-point 1717
|
|
Computing k-point 1718
|
|
Computing k-point 1719
|
|
Computing k-point 1720
|
|
Computing k-point 1721
|
|
Computing k-point 1722
|
|
Computing k-point 1723
|
|
Computing k-point 1724
|
|
Computing k-point 1725
|
|
Computing k-point 1726
|
|
Computing k-point 1727
|
|
Computing k-point 1728
|
|
|
|
Spin 1:
|
|
Wannier# 1
|
|
occupation:0.653
|
|
energy: 10.265 eV
|
|
Wannier# 2
|
|
occupation:0.989
|
|
energy: 9.932 eV
|
|
Wannier# 3
|
|
occupation:0.989
|
|
energy: 9.932 eV
|
|
Wannier# 4
|
|
occupation:0.653
|
|
energy: 10.265 eV
|
|
Wannier# 5
|
|
occupation:0.989
|
|
energy: 9.932 eV
|
|
Wannier# 6
|
|
occupation:0.909
|
|
energy: 6.739 eV
|
|
Wannier# 7
|
|
occupation:0.909
|
|
energy: 6.739 eV
|
|
Wannier# 8
|
|
occupation:0.909
|
|
energy: 6.739 eV
|
|
Wannier occupation matrix:
|
|
|
|
0.653 -0.000 0.000 0.000 0.000 -0.006 -0.003 -0.003
|
|
-0.000 0.989 -0.000 0.000 -0.000 0.001 -0.001 -0.012
|
|
0.000 -0.000 0.989 0.000 0.000 0.001 -0.012 -0.001
|
|
0.000 0.000 0.000 0.653 -0.000 -0.000 0.005 -0.005
|
|
0.000 -0.000 0.000 -0.000 0.989 -0.012 0.001 0.001
|
|
-0.006 0.001 0.001 -0.000 -0.012 0.909 -0.000 0.000
|
|
-0.003 -0.001 -0.012 0.005 0.001 -0.000 0.909 0.000
|
|
-0.003 -0.012 -0.001 -0.005 0.001 0.000 0.000 0.909
|
|
|
|
Hamiltonian is in the default format 1728 k-points
|
|
ATTENTION: All k-points weights are real weights
|
|
|
|
|
|
Projected Hamiltonian eigenvalues (eV):
|
|
spin1 6.7361 6.7388 6.7388 9.9315 9.9315 9.9342 10.2653 10.2653
|
|
|
|
|
|
WANNIER_HAM : 6.39s CPU 6.91s WALL
|
|
|
|
|
|
This run was terminated on: 10:24:40 8Feb2017
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|