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Example 08 updated with spin-polarized Fermi surrfaces (Eyvaz) 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4733 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2008-03-07 17:46:52 +00:00
parent 4dc4266f0b
commit fcb872f0f6
12 changed files with 11862 additions and 3302 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

162
examples/example08/reference/ni.dos
View File

@ -1,9 +1,9 @@
# E (eV) dosup(E) dosdw(E) Int dos(E)
5.749 0.0000E+00 0.0000E+00 0.0000E+00
5.849 0.9326E-03 0.4526E-03 0.1385E-03
5.949 0.3730E-02 0.2684E-02 0.7800E-03
6.049 0.1327E-01 0.6779E-02 0.2785E-02
6.149 0.1422E-01 0.1859E-01 0.6066E-02
5.849 0.9326E-03 0.4524E-03 0.1385E-03
5.949 0.3730E-02 0.2683E-02 0.7799E-03
6.049 0.1327E-01 0.6778E-02 0.2785E-02
6.149 0.1422E-01 0.1860E-01 0.6067E-02
6.249 0.1686E-01 0.1600E-01 0.9353E-02
6.349 0.1969E-01 0.1876E-01 0.1320E-01
6.449 0.2270E-01 0.2169E-01 0.1764E-01
@ -28,84 +28,84 @@
8.349 0.6693E-01 0.6298E-01 0.1875E+00
8.449 0.7047E-01 0.6605E-01 0.2011E+00
8.549 0.7419E-01 0.6927E-01 0.2155E+00
8.649 0.7759E-01 0.7249E-01 0.2305E+00
8.649 0.7759E-01 0.7250E-01 0.2305E+00
8.749 0.8067E-01 0.7506E-01 0.2461E+00
8.849 0.8645E-01 0.7866E-01 0.2626E+00
8.949 0.9145E-01 0.8234E-01 0.2799E+00
9.049 0.9682E-01 0.8626E-01 0.2982E+00
8.849 0.8646E-01 0.7866E-01 0.2626E+00
8.949 0.9146E-01 0.8234E-01 0.2799E+00
9.049 0.9682E-01 0.8626E-01 0.2983E+00
9.149 0.1024E+00 0.9040E-01 0.3175E+00
9.249 0.1084E+00 0.9458E-01 0.3378E+00
9.349 0.1161E+00 0.9895E-01 0.3593E+00
9.449 0.1251E+00 0.1044E+00 0.3823E+00
9.549 0.1354E+00 0.1108E+00 0.4069E+00
9.649 0.1469E+00 0.1181E+00 0.4334E+00
9.749 0.1597E+00 0.1260E+00 0.4620E+00
9.749 0.1598E+00 0.1260E+00 0.4620E+00
9.849 0.1892E+00 0.1347E+00 0.4944E+00
9.949 0.2341E+00 0.1452E+00 0.5323E+00
10.049 0.2856E+00 0.1619E+00 0.5771E+00
10.149 0.3427E+00 0.1828E+00 0.6296E+00
10.249 0.4700E+00 0.2070E+00 0.6973E+00
10.049 0.2857E+00 0.1619E+00 0.5771E+00
10.149 0.3428E+00 0.1828E+00 0.6296E+00
10.249 0.4702E+00 0.2071E+00 0.6974E+00
10.349 0.5345E+00 0.2411E+00 0.7749E+00
10.449 0.5402E+00 0.2829E+00 0.8572E+00
10.549 0.5567E+00 0.3933E+00 0.9522E+00
10.649 0.5725E+00 0.4647E+00 0.1056E+01
10.749 0.6300E+00 0.4699E+00 0.1166E+01
10.849 0.7604E+00 0.4888E+00 0.1291E+01
10.949 0.8369E+00 0.5089E+00 0.1425E+01
10.449 0.5403E+00 0.2830E+00 0.8573E+00
10.549 0.5567E+00 0.3936E+00 0.9523E+00
10.649 0.5726E+00 0.4649E+00 0.1056E+01
10.749 0.6302E+00 0.4699E+00 0.1166E+01
10.849 0.7605E+00 0.4889E+00 0.1291E+01
10.949 0.8373E+00 0.5089E+00 0.1426E+01
11.049 0.9253E+00 0.5319E+00 0.1571E+01
11.149 0.9658E+00 0.5341E+00 0.1721E+01
11.249 0.9313E+00 0.5281E+00 0.1867E+01
11.349 0.6852E+00 0.7030E+00 0.2006E+01
11.449 0.6155E+00 0.7860E+00 0.2146E+01
11.549 0.7951E+00 0.8865E+00 0.2314E+01
11.649 0.8309E+00 0.8301E+00 0.2480E+01
11.749 0.7759E+00 0.7162E+00 0.2630E+01
11.849 0.7504E+00 0.5897E+00 0.2764E+01
11.949 0.8976E+00 0.7130E+00 0.2925E+01
12.049 0.8303E+00 0.8009E+00 0.3088E+01
12.149 0.8809E+00 0.8257E+00 0.3258E+01
11.149 0.9656E+00 0.5341E+00 0.1721E+01
11.249 0.9313E+00 0.5282E+00 0.1867E+01
11.349 0.6849E+00 0.7035E+00 0.2006E+01
11.449 0.6156E+00 0.7861E+00 0.2146E+01
11.549 0.7953E+00 0.8868E+00 0.2314E+01
11.649 0.8309E+00 0.8300E+00 0.2481E+01
11.749 0.7759E+00 0.7161E+00 0.2630E+01
11.849 0.7505E+00 0.5897E+00 0.2764E+01
11.949 0.8979E+00 0.7131E+00 0.2925E+01
12.049 0.8304E+00 0.8010E+00 0.3088E+01
12.149 0.8811E+00 0.8257E+00 0.3259E+01
12.249 0.1135E+01 0.7694E+00 0.3449E+01
12.349 0.1179E+01 0.7044E+00 0.3637E+01
12.449 0.1152E+01 0.7086E+00 0.3823E+01
12.549 0.1200E+01 0.7091E+00 0.4014E+01
12.649 0.1365E+01 0.7877E+00 0.4229E+01
12.749 0.1447E+01 0.9525E+00 0.4469E+01
12.849 0.1521E+01 0.1158E+01 0.4737E+01
12.949 0.1509E+01 0.1140E+01 0.5002E+01
13.049 0.9799E+00 0.1140E+01 0.5214E+01
13.149 0.1017E+01 0.1255E+01 0.5441E+01
12.449 0.1152E+01 0.7088E+00 0.3824E+01
12.549 0.1200E+01 0.7092E+00 0.4014E+01
12.649 0.1365E+01 0.7878E+00 0.4230E+01
12.749 0.1448E+01 0.9528E+00 0.4470E+01
12.849 0.1520E+01 0.1158E+01 0.4738E+01
12.949 0.1508E+01 0.1140E+01 0.5003E+01
13.049 0.9797E+00 0.1140E+01 0.5215E+01
13.149 0.1017E+01 0.1253E+01 0.5442E+01
13.249 0.1038E+01 0.1290E+01 0.5674E+01
13.349 0.9361E+00 0.1394E+01 0.5907E+01
13.449 0.9454E+00 0.1033E+01 0.6105E+01
13.549 0.8960E+00 0.1319E+01 0.6327E+01
13.649 0.1073E+01 0.1157E+01 0.6550E+01
13.749 0.1357E+01 0.1049E+01 0.6790E+01
13.349 0.9362E+00 0.1394E+01 0.5907E+01
13.449 0.9454E+00 0.1032E+01 0.6105E+01
13.549 0.8959E+00 0.1320E+01 0.6327E+01
13.649 0.1074E+01 0.1157E+01 0.6550E+01
13.749 0.1358E+01 0.1049E+01 0.6791E+01
13.849 0.1300E+01 0.1056E+01 0.7026E+01
13.949 0.1190E+01 0.1002E+01 0.7245E+01
14.049 0.1151E+01 0.8761E+00 0.7448E+01
14.149 0.1102E+01 0.8369E+00 0.7641E+01
14.249 0.1195E+01 0.9751E+00 0.7858E+01
14.349 0.1200E+01 0.1276E+01 0.8106E+01
14.449 0.1262E+01 0.1301E+01 0.8362E+01
14.549 0.1504E+01 0.1075E+01 0.8620E+01
14.649 0.2301E+01 0.1054E+01 0.8956E+01
14.749 0.1970E+01 0.9892E+00 0.9252E+01
14.849 0.8670E+00 0.1009E+01 0.9439E+01
14.949 0.1823E+00 0.1174E+01 0.9575E+01
15.049 0.1903E+00 0.1074E+01 0.9701E+01
13.949 0.1189E+01 0.1001E+01 0.7245E+01
14.049 0.1151E+01 0.8762E+00 0.7448E+01
14.149 0.1102E+01 0.8369E+00 0.7642E+01
14.249 0.1196E+01 0.9758E+00 0.7859E+01
14.349 0.1200E+01 0.1277E+01 0.8107E+01
14.449 0.1262E+01 0.1300E+01 0.8363E+01
14.549 0.1505E+01 0.1073E+01 0.8621E+01
14.649 0.2302E+01 0.1054E+01 0.8956E+01
14.749 0.1968E+01 0.9892E+00 0.9252E+01
14.849 0.8652E+00 0.1009E+01 0.9439E+01
14.949 0.1823E+00 0.1176E+01 0.9575E+01
15.049 0.1907E+00 0.1074E+01 0.9702E+01
15.149 0.1799E+00 0.1164E+01 0.9836E+01
15.249 0.1754E+00 0.1287E+01 0.9982E+01
15.349 0.1618E+00 0.2047E+01 0.1020E+02
15.449 0.1571E+00 0.1859E+01 0.1040E+02
15.549 0.1540E+00 0.1132E+01 0.1053E+02
15.649 0.1519E+00 0.3877E+00 0.1059E+02
15.249 0.1754E+00 0.1288E+01 0.9982E+01
15.349 0.1617E+00 0.2049E+01 0.1020E+02
15.449 0.1571E+00 0.1856E+01 0.1040E+02
15.549 0.1540E+00 0.1131E+01 0.1053E+02
15.649 0.1519E+00 0.3862E+00 0.1059E+02
15.749 0.1505E+00 0.2004E+00 0.1062E+02
15.849 0.1502E+00 0.1978E+00 0.1066E+02
15.949 0.1596E+00 0.1883E+00 0.1069E+02
16.049 0.1603E+00 0.1781E+00 0.1073E+02
16.149 0.1512E+00 0.1734E+00 0.1076E+02
16.249 0.1495E+00 0.1687E+00 0.1079E+02
16.349 0.1473E+00 0.1759E+00 0.1082E+02
16.349 0.1473E+00 0.1760E+00 0.1082E+02
16.449 0.1444E+00 0.1766E+00 0.1085E+02
16.549 0.1406E+00 0.1661E+00 0.1088E+02
16.649 0.1384E+00 0.1644E+00 0.1092E+02
@ -113,7 +113,7 @@
16.849 0.1355E+00 0.1601E+00 0.1097E+02
16.949 0.1345E+00 0.1575E+00 0.1100E+02
17.049 0.1336E+00 0.1530E+00 0.1103E+02
17.149 0.1330E+00 0.1501E+00 0.1106E+02
17.149 0.1329E+00 0.1501E+00 0.1106E+02
17.249 0.1326E+00 0.1478E+00 0.1109E+02
17.349 0.1326E+00 0.1460E+00 0.1112E+02
17.449 0.1321E+00 0.1445E+00 0.1114E+02
@ -132,42 +132,42 @@
18.749 0.1185E+00 0.1321E+00 0.1149E+02
18.849 0.1158E+00 0.1295E+00 0.1152E+02
18.949 0.1133E+00 0.1264E+00 0.1154E+02
19.049 0.1108E+00 0.1231E+00 0.1156E+02
19.049 0.1108E+00 0.1230E+00 0.1156E+02
19.149 0.1088E+00 0.1199E+00 0.1159E+02
19.249 0.1066E+00 0.1169E+00 0.1161E+02
19.349 0.1043E+00 0.1143E+00 0.1163E+02
19.449 0.1020E+00 0.1120E+00 0.1165E+02
19.549 0.1069E+00 0.1095E+00 0.1167E+02
19.649 0.1020E+00 0.1068E+00 0.1169E+02
19.749 0.9894E-01 0.1042E+00 0.1171E+02
19.749 0.9894E-01 0.1043E+00 0.1171E+02
19.849 0.9757E-01 0.1074E+00 0.1173E+02
19.949 0.9625E-01 0.1029E+00 0.1175E+02
20.049 0.9481E-01 0.1013E+00 0.1177E+02
20.149 0.9324E-01 0.9985E-01 0.1179E+02
20.249 0.9154E-01 0.9829E-01 0.1181E+02
20.349 0.8971E-01 0.9660E-01 0.1183E+02
20.149 0.9323E-01 0.9985E-01 0.1179E+02
20.249 0.9153E-01 0.9829E-01 0.1181E+02
20.349 0.8971E-01 0.9659E-01 0.1183E+02
20.449 0.8728E-01 0.9478E-01 0.1185E+02
20.549 0.7839E-01 0.9284E-01 0.1187E+02
20.649 0.7212E-01 0.9078E-01 0.1188E+02
20.749 0.6752E-01 0.8700E-01 0.1190E+02
20.749 0.6752E-01 0.8699E-01 0.1190E+02
20.849 0.6326E-01 0.7753E-01 0.1191E+02
20.949 0.5933E-01 0.7188E-01 0.1193E+02
21.049 0.5630E-01 0.6722E-01 0.1194E+02
21.149 0.5582E-01 0.6292E-01 0.1195E+02
21.149 0.5582E-01 0.6291E-01 0.1195E+02
21.249 0.5205E-01 0.5897E-01 0.1196E+02
21.349 0.4496E-01 0.5785E-01 0.1197E+02
21.349 0.4495E-01 0.5785E-01 0.1197E+02
21.449 0.3453E-01 0.5538E-01 0.1198E+02
21.549 0.2087E-01 0.4945E-01 0.1199E+02
21.649 0.1801E-01 0.4006E-01 0.1199E+02
21.749 0.3877E-01 0.2721E-01 0.1200E+02
21.849 0.4369E-01 0.1402E-01 0.1201E+02
21.949 0.5610E-01 0.1052E-01 0.1201E+02
22.049 0.6846E-01 0.1890E-01 0.1202E+02
22.149 0.8117E-01 0.4153E-01 0.1203E+02
22.249 0.9271E-01 0.5176E-01 0.1205E+02
22.349 0.9971E-01 0.6642E-01 0.1206E+02
22.449 0.1061E+00 0.8211E-01 0.1208E+02
22.549 0.1132E+00 0.9606E-01 0.1210E+02
21.549 0.2086E-01 0.4945E-01 0.1199E+02
21.649 0.1802E-01 0.4005E-01 0.1199E+02
21.749 0.3878E-01 0.2720E-01 0.1200E+02
21.849 0.4370E-01 0.1401E-01 0.1201E+02
21.949 0.5611E-01 0.1053E-01 0.1201E+02
22.049 0.6847E-01 0.1892E-01 0.1202E+02
22.149 0.8118E-01 0.4153E-01 0.1203E+02
22.249 0.9272E-01 0.5177E-01 0.1205E+02
22.349 0.9971E-01 0.6643E-01 0.1206E+02
22.449 0.1061E+00 0.8212E-01 0.1208E+02
22.549 0.1132E+00 0.9607E-01 0.1210E+02
22.649 0.1201E+00 0.1045E+00 0.1213E+02
22.749 0.1268E+00 0.1124E+00 0.1215E+02
22.849 0.1329E+00 0.1202E+00 0.1218E+02
@ -181,7 +181,7 @@
23.649 0.1586E+00 0.1626E+00 0.1242E+02
23.749 0.1582E+00 0.1630E+00 0.1245E+02
23.849 0.1568E+00 0.1635E+00 0.1248E+02
23.949 0.1752E+00 0.1630E+00 0.1251E+02
23.949 0.1753E+00 0.1630E+00 0.1251E+02
24.049 0.1626E+00 0.1614E+00 0.1255E+02
24.149 0.1406E+00 0.1586E+00 0.1258E+02
24.249 0.1352E+00 0.1700E+00 0.1261E+02

342
examples/example08/reference/ni.dos.out
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@ -1,6 +1,6 @@
Program PWSCF v.4.0cvs starts ...
Today is 21Dec2007 at 3: 1: 2
Today is 7Mar2008 at 18: 3:13
Ultrasoft (Vanderbilt) Pseudopotentials and PAW
@ -19,7 +19,7 @@
number of Kohn-Sham states= 8
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-08
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
@ -231,20 +231,20 @@
Check: negative/imaginary core charge= -0.000015 0.000000
The potential is recalculated from file :
ni.save/charge-density.xml
/home/giannozz/tmp/ni.save/charge-density.dat
Starting wfc are 6 atomic + 2 random wfc
total cpu time spent up to now is 2.70 secs
total cpu time spent up to now is 1.02 secs
per-process dynamical memory: 4.7 Mb
per-process dynamical memory: 7.4 Mb
Band Structure Calculation
Davidson diagonalization with overlap
ethr = 1.00E-10, avg # of iterations = 14.7
ethr = 1.00E-12, avg # of iterations = 18.3
total cpu time spent up to now is 12.27 secs
total cpu time spent up to now is 4.36 secs
End of band structure calculation
@ -253,618 +253,618 @@
k = 0.0000 0.0000 0.0000 band energies (ev):
5.7491 12.6855 12.6855 12.6855 13.9844 13.9844 39.8745 44.2744
5.7491 12.6853 12.6853 12.6853 13.9842 13.9842 39.8745 44.2744
k =-0.0833 0.0833-0.0833 band energies (ev):
6.0376 12.6075 12.7519 12.7519 13.9568 13.9568 38.9813 41.7511
6.0376 12.6074 12.7517 12.7517 13.9566 13.9566 38.9813 41.7511
k =-0.1667 0.1667-0.1667 band energies (ev):
6.8689 12.4286 12.8894 12.8894 13.9335 13.9335 35.0732 40.7659
6.8689 12.4284 12.8892 12.8892 13.9333 13.9333 35.0732 40.7659
k =-0.2500 0.2500-0.2500 band energies (ev):
8.1021 12.3269 12.9334 12.9334 14.0674 14.0674 30.6333 40.0740
8.1021 12.3268 12.9332 12.9332 14.0672 14.0672 30.6333 40.0740
k =-0.3333 0.3333-0.3333 band energies (ev):
9.3176 12.7140 12.8390 12.8390 14.3651 14.3651 26.5371 39.2225
9.3176 12.7139 12.8389 12.8389 14.3649 14.3649 26.5370 39.2225
k =-0.4167 0.4167-0.4167 band energies (ev):
9.9100 12.7280 12.7280 13.9861 14.6432 14.6432 23.1445 38.5665
9.9099 12.7279 12.7279 13.9861 14.6430 14.6430 23.1444 38.5665
k = 0.5000-0.5000 0.5000 band energies (ev):
10.0271 12.6830 12.6830 14.7536 14.7536 14.9657 21.5360 38.3257
10.0270 12.6829 12.6829 14.7534 14.7534 14.9657 21.5359 38.3257
k = 0.0000 0.1667 0.0000 band energies (ev):
6.1331 12.5398 12.7995 12.7995 13.8503 14.0367 39.3161 42.0874
6.1331 12.5396 12.7994 12.7994 13.8501 14.0365 39.3161 42.0874
k =-0.0833 0.2500-0.0833 band energies (ev):
6.7828 12.3630 12.9365 12.9443 13.7360 14.0832 36.7373 40.0522
6.7828 12.3629 12.9363 12.9442 13.7358 14.0830 36.7373 40.0522
k =-0.1667 0.3333-0.1667 band energies (ev):
7.8918 12.1904 12.9700 13.0419 13.8400 14.2060 32.2747 39.3322
7.8918 12.1902 12.9698 13.0417 13.8398 14.2058 32.2747 39.3322
k =-0.2500 0.4167-0.2500 band energies (ev):
9.1643 12.2729 12.8139 12.9965 14.3031 14.4539 28.0203 38.5688
9.1643 12.2728 12.8137 12.9963 14.3029 14.4537 28.0202 38.5688
k =-0.3333 0.5000-0.3333 band energies (ev):
9.9700 12.6323 12.8850 12.9786 14.6892 15.0793 24.3009 37.8072
9.9699 12.6321 12.8848 12.9785 14.6889 15.0791 24.3008 37.8072
k = 0.5833-0.4167 0.5833 band energies (ev):
10.1842 12.5575 12.8052 13.6603 14.7608 16.1183 21.8005 37.1459
10.1841 12.5573 12.8050 13.6602 14.7606 16.1183 21.8004 37.1459
k = 0.5000-0.3333 0.5000 band energies (ev):
10.1549 12.5913 12.8074 13.5662 14.6096 15.8809 22.4066 36.6986
10.1548 12.5912 12.8072 13.5660 14.6094 15.8808 22.4065 36.6986
k = 0.4167-0.2500 0.4167 band energies (ev):
9.7928 12.7096 12.7446 12.8961 14.2804 15.0460 25.4663 36.5870
9.7927 12.7095 12.7445 12.8959 14.2802 15.0459 25.4663 36.5869
k = 0.3333-0.1667 0.3333 band energies (ev):
8.7616 12.2309 12.8747 13.0200 13.9085 14.5274 29.4009 36.8642
8.7616 12.2308 12.8745 13.0198 13.9083 14.5272 29.4008 36.8641
k = 0.2500-0.0833 0.2500 band energies (ev):
7.4835 12.2752 12.9470 13.0164 13.7306 14.1863 33.7616 37.5035
7.4835 12.2751 12.9468 13.0163 13.7304 14.1861 33.7615 37.5035
k = 0.1667 0.0000 0.1667 band energies (ev):
6.5076 12.4707 12.8503 12.8674 13.8223 14.0313 37.7037 39.0395
6.5076 12.4705 12.8501 12.8673 13.8221 14.0311 37.7037 39.0395
k = 0.0000 0.3333 0.0000 band energies (ev):
7.2302 12.1513 13.1307 13.1307 13.5222 14.1808 38.2948 38.7729
7.2302 12.1512 13.1305 13.1305 13.5220 14.1806 38.2947 38.7729
k =-0.0833 0.4167-0.0833 band energies (ev):
8.1432 11.9224 13.0973 13.3131 13.6812 14.3010 34.2734 37.4010
8.1432 11.9223 13.0971 13.3130 13.6810 14.3008 34.2733 37.4010
k =-0.1667 0.5000-0.1667 band energies (ev):
9.3155 11.8013 12.8051 13.3441 14.3779 14.5202 29.9050 36.5923
9.3155 11.8011 12.8050 13.3439 14.3777 14.5200 29.9049 36.5923
k =-0.2500 0.5833-0.2500 band energies (ev):
10.2450 11.9809 12.6090 13.2546 14.7331 15.5276 25.9265 35.4481
10.2449 11.9808 12.6088 13.2544 14.7329 15.5274 25.9264 35.4480
k = 0.6667-0.3333 0.6667 band energies (ev):
10.5752 12.1600 12.8094 13.1519 14.7810 17.1646 22.6981 34.0422
10.5750 12.1599 12.8093 13.1517 14.7808 17.1645 22.6980 34.0421
k = 0.5833-0.2500 0.5833 band energies (ev):
10.6344 12.2218 12.9189 13.1054 14.6002 17.7087 22.0220 33.0194
10.6343 12.2216 12.9188 13.1052 14.6000 17.7087 22.0219 33.0193
k = 0.5000-0.1667 0.5000 band energies (ev):
10.4897 12.3947 12.4815 13.1461 14.2316 16.3516 24.7824 32.4935
10.4896 12.3945 12.4814 13.1459 14.2314 16.3514 24.7823 32.4934
k = 0.4167-0.0833 0.4167 band energies (ev):
9.7554 12.0414 12.6480 13.2702 13.7838 15.3108 28.5707 32.4910
9.7553 12.0412 12.6478 13.2700 13.7836 15.3106 28.5706 32.4909
k = 0.3333 0.0000 0.3333 band energies (ev):
8.5396 12.0721 12.8706 13.2919 13.5348 14.6310 32.5238 33.2895
8.5395 12.0720 12.8704 13.2917 13.5346 14.6308 32.5237 33.2895
k = 0.0000 0.5000 0.0000 band energies (ev):
8.7855 11.6434 13.3076 13.6371 13.6371 14.3805 35.6924 35.6924
8.7855 11.6433 13.3074 13.6369 13.6369 14.3803 35.6924 35.6924
k =-0.0833 0.5833-0.0833 band energies (ev):
9.6383 11.4317 13.1396 13.8067 14.3518 14.5506 32.0294 34.5155
9.6383 11.4315 13.1394 13.8065 14.3517 14.5504 32.0294 34.5155
k =-0.1667 0.6667-0.1667 band energies (ev):
10.3993 11.3852 12.9026 13.7691 14.7613 15.7499 27.9961 32.4870
10.3992 11.3851 12.9024 13.7689 14.7611 15.7497 27.9961 32.4869
k = 0.7500-0.2500 0.7500 band energies (ev):
10.8315 11.5334 12.7448 13.6599 14.8095 17.7935 24.3638 30.7822
10.8314 11.5333 12.7447 13.6597 14.8092 17.7934 24.3637 30.7822
k = 0.6667-0.1667 0.6667 band energies (ev):
11.0674 11.7071 12.6118 13.5632 14.6224 19.6755 22.0600 29.5129
11.0672 11.7070 12.6116 13.5630 14.6222 19.6754 22.0599 29.5128
k = 0.5833-0.0833 0.5833 band energies (ev):
11.1588 11.9414 12.2841 13.5152 14.2572 18.1435 24.3619 28.7828
11.1587 11.9413 12.2840 13.5150 14.2569 18.1434 24.3619 28.7828
k = 0.5000 0.0000 0.5000 band energies (ev):
10.7579 11.9682 12.2941 13.4872 13.8708 16.4670 27.5861 29.0254
10.7578 11.9680 12.2939 13.4870 13.8706 16.4668 27.5860 29.0253
k = 0.0000 0.6667 0.0000 band energies (ev):
9.9752 11.1577 14.0779 14.2231 14.2231 14.5837 31.8920 33.1773
9.9752 11.1575 14.0778 14.2229 14.2229 14.5835 31.8919 33.1773
k =-0.0833 0.7500-0.0833 band energies (ev):
10.2846 11.0217 13.8709 14.3112 14.7628 15.7953 29.6131 30.4520
10.2845 11.0216 13.8707 14.3109 14.7626 15.7952 29.6130 30.4519
k = 0.8333-0.1667 0.8333 band energies (ev):
10.5947 11.0694 13.4771 14.2161 14.8405 18.0240 26.6247 28.0534
10.5945 11.0692 13.4769 14.2159 14.8403 18.0239 26.6246 28.0533
k = 0.7500-0.0833 0.7500 band energies (ev):
10.9334 11.2701 13.0085 14.0727 14.6817 20.6342 23.3633 26.7972
10.9333 11.2700 13.0084 14.0725 14.6815 20.6342 23.3632 26.7971
k = 0.6667 0.0000 0.6667 band energies (ev):
11.2758 11.5389 12.5065 13.8598 14.4157 20.4238 23.3050 26.5825
11.2756 11.5388 12.5063 13.8596 14.4155 20.4238 23.3049 26.5824
k = 0.0000 0.8333 0.0000 band energies (ev):
10.2011 10.8155 14.7199 14.7199 14.7347 16.2770 27.5186 31.4940
10.2009 10.8153 14.7197 14.7197 14.7345 16.2769 27.5185 31.4940
k = 0.9167-0.0833 0.9167 band energies (ev):
10.2879 10.7918 14.4377 14.6524 14.8752 17.9747 25.9766 29.3477
10.2878 10.7916 14.4375 14.6522 14.8750 17.9747 25.9765 29.3477
k = 0.8333 0.0000 0.8333 band energies (ev):
10.5529 10.9589 13.7560 14.4696 14.7893 19.7902 25.2801 26.4295
10.5528 10.9587 13.7558 14.4694 14.7891 19.7902 25.2801 26.4295
k = 0.0000-1.0000 0.0000 band energies (ev):
10.1729 10.6931 14.7904 14.9202 14.9202 17.8715 25.2664 30.8932
10.1728 10.6930 14.7902 14.9199 14.9199 17.8715 25.2663 30.8931
k =-0.1667 0.3333 0.0000 band energies (ev):
7.5744 12.1536 13.0048 13.1444 13.6331 14.2339 35.3265 36.0937
7.5744 12.1534 13.0046 13.1442 13.6329 14.2337 35.3264 36.0936
k =-0.2500 0.4167-0.0833 band energies (ev):
8.7445 11.9913 12.8496 13.2688 13.7999 14.5927 31.1783 34.9724
8.7445 11.9911 12.8495 13.2686 13.7998 14.5925 31.1783 34.9723
k =-0.3333 0.5000-0.1667 band energies (ev):
9.8875 12.1251 12.6118 13.1822 14.2412 15.2352 27.0518 34.6078
9.8875 12.1249 12.6116 13.1821 14.2410 15.2350 27.0518 34.6078
k = 0.5833-0.4167 0.7500 band energies (ev):
10.4101 12.3643 12.7681 13.0788 14.5893 16.3824 23.5274 34.6892
10.4100 12.3641 12.7680 13.0786 14.5891 16.3823 23.5274 34.6892
k = 0.5000-0.3333 0.6667 band energies (ev):
10.5014 12.3041 13.0163 13.1047 14.7007 17.4174 21.6831 34.9333
10.5013 12.3040 13.0161 13.1045 14.7005 17.4173 21.6830 34.9333
k =-0.1667 0.5000 0.0000 band energies (ev):
9.0800 11.6998 12.9106 13.6384 13.8659 14.5869 33.0425 33.5565
9.0800 11.6997 12.9104 13.6382 13.8657 14.5867 33.0424 33.5565
k =-0.2500 0.5833-0.0833 band energies (ev):
10.1086 11.6116 12.6263 13.6732 14.3022 15.3470 29.0396 32.7918
10.1086 11.6115 12.6262 13.6730 14.3020 15.3468 29.0396 32.7918
k = 0.6667-0.3333 0.8333 band energies (ev):
10.7492 11.7686 12.4674 13.5470 14.6334 16.8199 25.2208 32.6237
10.7490 11.7685 12.4672 13.5469 14.6331 16.8198 25.2207 32.6237
k = 0.5833-0.2500 0.7500 band energies (ev):
10.9580 11.8553 12.5860 13.4266 14.6873 18.7356 22.2796 31.8018
10.9579 11.8551 12.5858 13.4264 14.6871 18.7355 22.2795 31.8017
k = 0.5000-0.1667 0.6667 band energies (ev):
10.9970 11.9472 12.4676 13.4112 14.5093 18.2314 23.0962 30.9147
10.9968 11.9470 12.4674 13.4110 14.5091 18.2313 23.0961 30.9147
k = 0.4167-0.0833 0.5833 band energies (ev):
10.7497 11.9608 12.2575 13.5115 14.1412 16.5123 26.4645 30.5330
10.7496 11.9606 12.2573 13.5113 14.1410 16.5122 26.4644 30.5329
k = 0.3333 0.0000 0.5000 band energies (ev):
9.8575 11.8387 12.5680 13.6483 13.6818 15.3452 30.1161 31.0246
9.8575 11.8385 12.5678 13.6481 13.6816 15.3450 30.1160 31.0245
k =-0.1667 0.6667 0.0000 band energies (ev):
10.2278 11.2588 13.1354 14.2204 14.3878 15.3818 31.0633 31.3435
10.2277 11.2587 13.1352 14.2202 14.3876 15.3816 31.0633 31.3434
k = 0.7500-0.2500 0.9167 band energies (ev):
10.6921 11.2606 12.9275 14.1322 14.6674 17.0864 27.4119 30.1810
10.6920 11.2604 12.9273 14.1320 14.6671 17.0863 27.4118 30.1810
k = 0.6667-0.1667 0.8333 band energies (ev):
11.0225 11.4060 12.6899 13.9331 14.7341 19.4448 23.9568 28.6934
11.0223 11.4059 12.6898 13.9329 14.7339 19.4447 23.9568 28.6933
k = 0.5833-0.0833 0.7500 band energies (ev):
11.3488 11.5336 12.3873 13.7882 14.5579 20.5074 22.8066 27.6655
11.3487 11.5335 12.3871 13.7880 14.5577 20.5073 22.8065 27.6655
k = 0.5000 0.0000 0.6667 band energies (ev):
11.3825 11.8236 12.0088 13.7243 14.2625 18.2884 25.5257 27.6464
11.3824 11.8235 12.0086 13.7241 14.2623 18.2883 25.5256 27.6463
k = 0.8333-0.1667 1.0000 band energies (ev):
10.4170 10.9455 13.8209 14.6086 14.7185 17.3436 27.6924 29.6666
10.4169 10.9454 13.8207 14.6084 14.7183 17.3435 27.6923 29.6666
k = 0.7500-0.0833 0.9167 band energies (ev):
10.6572 11.0599 13.4146 14.3702 14.8371 19.5290 26.0429 26.7918
10.6570 11.0598 13.4145 14.3700 14.8369 19.5290 26.0429 26.7918
k = 0.6667 0.0000 0.8333 band energies (ev):
10.9997 11.3099 12.8559 14.1026 14.7224 21.6897 23.2791 26.0371
10.9996 11.3098 12.8558 14.1024 14.7222 21.6896 23.2790 26.0370
k =-0.1667-1.0000 0.0000 band energies (ev):
10.3736 10.8329 14.1505 14.6156 14.9205 18.9510 25.3465 29.1538
10.3734 10.8327 14.1504 14.6154 14.9203 18.9510 25.3464 29.1538
k = 0.6667-0.3333 1.0000 band energies (ev):
10.8607 11.5551 12.3338 14.0283 14.2219 16.7028 28.1600 29.3230
10.8606 11.5549 12.3336 14.0281 14.2217 16.7026 28.1600 29.3229
k = 0.5833-0.2500 0.9167 band energies (ev):
11.2565 11.6537 12.1646 13.8506 14.5495 18.6709 24.8871 29.1468
11.2564 11.6536 12.1644 13.8504 14.5493 18.6708 24.8870 29.1467
k = 0.5000-0.1667 0.8333 band energies (ev):
11.4648 11.5004 12.2553 13.7421 14.6728 20.6137 22.3926 29.6309
11.4646 11.5002 12.2552 13.7419 14.6726 20.6136 22.3925 29.6308
k = 0.6667-0.1667 1.0000 band energies (ev):
10.9429 11.3371 12.6994 14.1972 14.7149 19.0758 26.8139 27.9013
10.9428 11.3370 12.6993 14.1970 14.7147 19.0757 26.8139 27.9013
k = 0.5833-0.0833 0.9167 band energies (ev):
11.1459 11.5690 12.3823 13.9708 14.8229 21.5530 23.9445 27.0391
11.1458 11.5689 12.3822 13.9706 14.8227 21.5529 23.9444 27.0390
k = 0.5000 0.0000 0.8333 band energies (ev):
11.3231 11.8239 11.9876 13.8882 14.7124 21.0259 24.0951 26.8085
11.3230 11.8238 11.9875 13.8880 14.7122 21.0258 24.0951 26.8084
k =-0.3333-1.0000 0.0000 band energies (ev):
10.8517 11.2569 12.9663 14.1855 14.9211 21.0572 25.6198 26.3223
10.8515 11.2567 12.9661 14.1853 14.9209 21.0571 25.6197 26.3223
k =-0.5000-1.0000 0.0000 band energies (ev):
11.1546 11.9709 11.9709 13.9043 14.9214 23.5613 23.5613 25.9311
11.1545 11.9708 11.9708 13.9041 14.9212 23.5612 23.5612 25.9310
------ SPIN DOWN ----------
k = 0.0000 0.0000 0.0000 band energies (ev):
5.7795 13.3414 13.3414 13.3414 14.5869 14.5869 39.8447 44.2979
5.7795 13.3412 13.3412 13.3412 14.5867 14.5867 39.8447 44.2979
k =-0.0833 0.0833-0.0833 band energies (ev):
6.0679 13.2555 13.4098 13.4098 14.5578 14.5578 39.0169 41.7687
6.0679 13.2553 13.4096 13.4096 14.5576 14.5576 39.0169 41.7687
k =-0.1667 0.1667-0.1667 band energies (ev):
6.9018 13.0513 13.5453 13.5453 14.5387 14.5387 35.1993 40.7501
6.9018 13.0511 13.5451 13.5451 14.5385 14.5385 35.1993 40.7501
k =-0.2500 0.2500-0.2500 band energies (ev):
8.1574 12.8917 13.5661 13.5661 14.7009 14.7009 30.8080 40.0563
8.1574 12.8916 13.5659 13.5659 14.7007 14.7007 30.8080 40.0563
k =-0.3333 0.3333-0.3333 band energies (ev):
9.4800 13.1192 13.4459 13.4459 15.0322 15.0322 26.7679 39.1958
9.4800 13.1191 13.4457 13.4457 15.0320 15.0320 26.7678 39.1958
k =-0.4167 0.4167-0.4167 band energies (ev):
10.2475 13.3205 13.3205 14.1316 15.3325 15.3325 23.4606 38.5312
10.2474 13.3203 13.3203 14.1316 15.3323 15.3323 23.4606 38.5313
k = 0.5000-0.5000 0.5000 band energies (ev):
10.4256 13.2709 13.2709 14.9680 15.4507 15.4507 21.9343 38.2872
10.4255 13.2707 13.2707 14.9680 15.4504 15.4504 21.9342 38.2873
k = 0.0000 0.1667 0.0000 band energies (ev):
6.1634 13.1863 13.4585 13.4585 14.4454 14.6409 39.3321 42.1725
6.1634 13.1861 13.4583 13.4583 14.4452 14.6406 39.3321 42.1725
k =-0.0833 0.2500-0.0833 band energies (ev):
6.8144 12.9937 13.5950 13.6045 14.3268 14.6915 36.8454 40.0773
6.8144 12.9935 13.5948 13.6043 14.3266 14.6913 36.8454 40.0773
k =-0.1667 0.3333-0.1667 band energies (ev):
7.9360 12.7865 13.5963 13.6874 14.4568 14.8355 32.4312 39.3595
7.9360 12.7863 13.5961 13.6872 14.4566 14.8353 32.4312 39.3595
k =-0.2500 0.4167-0.2500 band energies (ev):
9.2780 12.7781 13.4112 13.6165 14.9334 15.1164 28.2249 38.5882
9.2780 12.7780 13.4110 13.6164 14.9332 15.1162 28.2249 38.5882
k =-0.3333 0.5000-0.3333 band energies (ev):
10.2633 13.1470 13.4027 13.4863 15.3765 15.6360 24.5742 37.8219
10.2632 13.1468 13.4026 13.4861 15.3763 15.6358 24.5741 37.8219
k = 0.5833-0.4167 0.5833 band energies (ev):
10.5846 13.1118 13.3967 14.0448 15.4586 16.4770 22.1739 37.1761
10.5845 13.1116 13.3965 14.0447 15.4584 16.4769 22.1738 37.1761
k = 0.5000-0.3333 0.5000 band energies (ev):
10.5351 13.1529 13.3978 13.9157 15.3021 16.3240 22.7476 36.7562
10.5350 13.1527 13.3976 13.9157 15.3019 16.3238 22.7475 36.7562
k = 0.4167-0.2500 0.4167 band energies (ev):
10.0215 13.1198 13.3101 13.4953 14.9538 15.6670 25.7140 36.6674
10.0215 13.1197 13.3099 13.4951 14.9535 15.6668 25.7139 36.6674
k = 0.3333-0.1667 0.3333 band energies (ev):
8.8394 12.7783 13.4805 13.6432 14.5481 15.1733 29.5891 36.9561
8.8394 12.7781 13.4803 13.6430 14.5479 15.1731 29.5891 36.9561
k = 0.2500-0.0833 0.2500 band energies (ev):
7.5208 12.8861 13.5823 13.6772 14.3270 14.8115 33.9045 37.5922
7.5208 12.8859 13.5822 13.6770 14.3268 14.8113 33.9045 37.5922
k = 0.1667 0.0000 0.1667 band energies (ev):
6.5385 13.1075 13.5132 13.5221 14.4159 14.6381 37.7937 39.1108
6.5385 13.1073 13.5130 13.5219 14.4156 14.6379 37.7937 39.1108
k = 0.0000 0.3333 0.0000 band energies (ev):
7.2634 12.7735 13.7995 13.7995 14.0924 14.7896 38.3862 38.8830
7.2634 12.7733 13.7993 13.7993 14.0922 14.7894 38.3862 38.8830
k =-0.0833 0.4167-0.0833 band energies (ev):
8.1874 12.5260 13.6963 13.9787 14.3040 14.9230 34.4088 37.5122
8.1874 12.5258 13.6961 13.9785 14.3038 14.9228 34.4087 37.5122
k =-0.1667 0.5000-0.1667 band energies (ev):
9.4082 12.3661 13.3773 13.9852 14.9879 15.1762 30.0782 36.7003
9.4082 12.3660 13.3771 13.9850 14.9877 15.1760 30.0782 36.7003
k =-0.2500 0.5833-0.2500 band energies (ev):
10.4944 12.4436 13.1741 13.8722 15.4187 16.0510 26.1491 35.5420
10.4943 12.4434 13.1739 13.8720 15.4185 16.0508 26.1491 35.5420
k = 0.6667-0.3333 0.6667 band energies (ev):
10.9815 12.6012 13.3263 13.7539 15.4809 17.5312 23.0024 34.1522
10.9814 12.6011 13.3261 13.7537 15.4806 17.5311 23.0023 34.1522
k = 0.5833-0.2500 0.5833 band energies (ev):
11.0591 12.6929 13.3988 13.6995 15.2988 18.0374 22.3643 33.1409
11.0589 12.6927 13.3986 13.6993 15.2985 18.0373 22.3642 33.1408
k = 0.5000-0.1667 0.5000 band energies (ev):
10.7989 12.8349 13.0205 13.7396 14.9171 16.8630 25.0352 32.6239
10.7988 12.8348 13.0203 13.7394 14.9169 16.8628 25.0351 32.6239
k = 0.4167-0.0833 0.4167 band energies (ev):
9.8766 12.5913 13.2117 13.8738 14.4466 15.9314 28.7678 32.6260
9.8766 12.5912 13.2115 13.8736 14.4464 15.9312 28.7677 32.6260
k = 0.3333 0.0000 0.3333 band energies (ev):
8.5925 12.6675 13.4693 13.9736 14.1117 15.2726 32.7031 33.3986
8.5925 12.6673 13.4691 13.9734 14.1115 15.2724 32.7030 33.3985
k = 0.0000 0.5000 0.0000 band energies (ev):
8.8496 12.2360 13.8125 14.3239 14.3239 14.9959 35.7973 35.7973
8.8496 12.2358 13.8123 14.3237 14.3237 14.9957 35.7973 35.7973
k =-0.0833 0.5833-0.0833 band energies (ev):
9.7627 12.0071 13.6490 14.4794 14.9665 15.1937 32.1646 34.6353
9.7626 12.0070 13.6488 14.4792 14.9663 15.1935 32.1646 34.6353
k =-0.1667 0.6667-0.1667 band energies (ev):
10.6451 11.9236 13.4185 14.4104 15.4441 16.2463 28.1682 32.6274
10.6451 11.9235 13.4184 14.4102 15.4439 16.2462 28.1682 32.6274
k = 0.7500-0.2500 0.7500 band energies (ev):
11.2318 11.9916 13.2759 14.2783 15.5135 18.1620 24.5864 30.9357
11.2317 11.9914 13.2757 14.2781 15.5133 18.1619 24.5864 30.9356
k = 0.6667-0.1667 0.6667 band energies (ev):
11.5445 12.1116 13.1518 14.1641 15.3320 19.9439 22.3661 29.6743
11.5444 12.1115 13.1517 14.1639 15.3318 19.9438 22.3661 29.6742
k = 0.5833-0.0833 0.5833 band energies (ev):
11.5566 12.3815 12.8202 14.1002 14.9653 18.5358 24.6091 28.9475
11.5565 12.3813 12.8200 14.1000 14.9650 18.5357 24.6090 28.9474
k = 0.5000 0.0000 0.5000 band energies (ev):
10.9732 12.5255 12.8080 14.0572 14.5778 17.0017 27.8060 29.1744
10.9731 12.5253 12.8079 14.0570 14.5775 17.0016 27.8059 29.1743
k = 0.0000 0.6667 0.0000 band energies (ev):
10.1843 11.7239 14.3923 14.9360 14.9360 15.2059 32.0416 33.2606
10.1843 11.7237 14.3922 14.9357 14.9357 15.2057 32.0416 33.2606
k =-0.0833 0.7500-0.0833 band energies (ev):
10.5823 11.5756 14.3913 14.9804 15.4417 16.2013 29.7870 30.5727
10.5822 11.5755 14.3911 14.9802 15.4415 16.2011 29.7870 30.5726
k = 0.8333-0.1667 0.8333 band energies (ev):
10.9634 11.6003 14.0172 14.8515 15.5534 18.3343 26.7884 28.2447
10.9633 11.6001 14.0170 14.8513 15.5532 18.3342 26.7884 28.2447
k = 0.7500-0.0833 0.7500 band energies (ev):
11.3685 11.7509 13.5521 14.6787 15.4101 20.8875 23.5748 27.0060
11.3683 11.7507 13.5519 14.6785 15.4098 20.8874 23.5747 27.0059
k = 0.6667 0.0000 0.6667 band energies (ev):
11.7838 11.9269 13.0472 14.4420 15.1466 20.7092 23.5390 26.7851
11.7836 11.9268 13.0471 14.4418 15.1464 20.7091 23.5389 26.7850
k = 0.0000 0.8333 0.0000 band energies (ev):
10.5425 11.3642 15.3621 15.4601 15.4601 16.3942 27.7372 31.5511
10.5424 11.3640 15.3619 15.4599 15.4599 16.3942 27.7371 31.5511
k = 0.9167-0.0833 0.9167 band energies (ev):
10.6565 11.3344 15.0772 15.2877 15.6119 18.1366 26.2319 29.4415
10.6563 11.3343 15.0770 15.2874 15.6117 18.1366 26.2318 29.4415
k = 0.8333 0.0000 0.8333 band energies (ev):
10.9439 11.4891 14.3329 15.0806 15.5365 19.9871 25.5334 26.5829
10.9438 11.4890 14.3327 15.0804 15.5363 19.9871 25.5334 26.5829
k = 0.0000-1.0000 0.0000 band energies (ev):
10.5437 11.2357 15.4198 15.6730 15.6730 17.8924 25.5514 30.9377
10.5436 11.2356 15.4195 15.6728 15.6728 17.8924 25.5513 30.9377
k =-0.1667 0.3333 0.0000 band energies (ev):
7.6110 12.7683 13.6364 13.8165 14.2207 14.8565 35.4706 36.1852
7.6110 12.7682 13.6362 13.8163 14.2205 14.8563 35.4706 36.1851
k =-0.2500 0.4167-0.0833 band energies (ev):
8.8063 12.5755 13.4432 13.9130 14.4184 15.2350 31.3455 35.0884
8.8063 12.5754 13.4430 13.9128 14.4182 15.2348 31.3454 35.0884
k =-0.3333 0.5000-0.1667 band energies (ev):
10.0598 12.6166 13.1901 13.7928 14.8950 15.8432 27.2652 34.7212
10.0597 12.6165 13.1899 13.7926 14.8948 15.8430 27.2652 34.7212
k = 0.5833-0.4167 0.7500 band energies (ev):
10.7696 12.8323 13.2632 13.6704 15.2759 16.8380 23.8124 34.7914
10.7695 12.8322 13.2631 13.6702 15.2756 16.8379 23.8123 34.7914
k = 0.5000-0.3333 0.6667 band energies (ev):
10.9245 12.7968 13.5659 13.6096 15.4004 17.7261 22.0511 35.0223
10.9244 12.7967 13.5657 13.6094 15.4002 17.7260 22.0510 35.0223
k =-0.1667 0.5000 0.0000 band energies (ev):
9.1522 12.2875 13.4773 14.3272 14.4550 15.2267 33.2044 33.6616
9.1522 12.2873 13.4771 14.3270 14.4548 15.2265 33.2043 33.6616
k =-0.2500 0.5833-0.0833 band energies (ev):
10.2641 12.1676 13.1761 14.3050 14.9431 15.9384 29.2160 32.9166
10.2641 12.1674 13.1759 14.3048 14.9429 15.9383 29.2159 32.9165
k = 0.6667-0.3333 0.8333 band energies (ev):
11.0820 12.2324 13.0145 14.1563 15.3217 17.2689 25.4440 32.7493
11.0819 12.2322 13.0144 14.1561 15.3215 17.2688 25.4439 32.7492
k = 0.5833-0.2500 0.7500 band energies (ev):
11.4078 12.2771 13.1206 14.0248 15.3938 19.0390 22.5855 31.9390
11.4077 12.2770 13.1204 14.0246 15.3935 19.0389 22.5854 31.9390
k = 0.5000-0.1667 0.6667 band energies (ev):
11.4204 12.3840 12.9941 14.0040 15.2118 18.5881 23.3766 31.0578
11.4203 12.3839 12.9939 14.0038 15.2116 18.5880 23.3765 31.0577
k = 0.4167-0.0833 0.5833 band energies (ev):
11.0022 12.4637 12.8076 14.1007 14.8270 17.0280 26.6811 30.6794
11.0021 12.4636 12.8074 14.1005 14.8268 17.0278 26.6810 30.6794
k = 0.3333 0.0000 0.5000 band energies (ev):
9.9672 12.4127 13.1301 14.2157 14.3773 15.9619 30.3140 31.1502
9.9672 12.4126 13.1299 14.2155 14.3771 15.9617 30.3140 31.1502
k =-0.1667 0.6667 0.0000 band energies (ev):
10.4461 11.8221 13.6410 14.9340 14.9644 15.9344 31.2135 31.4611
10.4460 11.8219 13.6408 14.9338 14.9643 15.9342 31.2134 31.4611
k = 0.7500-0.2500 0.9167 band energies (ev):
11.0168 11.7997 13.4461 14.7559 15.3650 17.4917 27.5811 30.3461
11.0167 11.7995 13.4459 14.7557 15.3648 17.4916 27.5811 30.3460
k = 0.6667-0.1667 0.8333 band energies (ev):
11.4436 11.8884 13.2243 14.5370 15.4557 19.7463 24.1738 28.8712
11.4434 11.8883 13.2241 14.5368 15.4555 19.7462 24.1737 28.8711
k = 0.5833-0.0833 0.7500 band energies (ev):
11.8481 11.9321 12.9289 14.3756 15.2839 20.7807 23.0637 27.8475
11.8479 11.9320 12.9287 14.3754 15.2837 20.7807 23.0636 27.8474
k = 0.5000 0.0000 0.6667 band energies (ev):
11.7284 12.3170 12.5546 14.2974 14.9842 18.6793 25.7504 27.8159
11.7283 12.3169 12.5545 14.2972 14.9840 18.6792 25.7503 27.8159
k = 0.8333-0.1667 1.0000 band energies (ev):
10.7671 11.4924 14.3870 15.2203 15.4588 17.6360 27.9028 29.7931
10.7670 11.4922 14.3869 15.2201 15.4586 17.6359 27.9027 29.7930
k = 0.7500-0.0833 0.9167 band energies (ev):
11.0432 11.5948 13.9742 14.9783 15.5810 19.7666 26.2597 26.9616
11.0430 11.5947 13.9740 14.9781 15.5808 19.7665 26.2597 26.9615
k = 0.6667 0.0000 0.8333 band energies (ev):
11.4198 11.8149 13.4028 14.6938 15.4654 21.9121 23.4910 26.2606
11.4197 11.8147 13.4026 14.6936 15.4651 21.9121 23.4910 26.2606
k =-0.1667-1.0000 0.0000 band energies (ev):
10.7513 11.3741 14.7654 15.2343 15.6733 19.1070 25.6216 29.2679
10.7512 11.3739 14.7652 15.2341 15.6731 19.1070 25.6216 29.2679
k = 0.6667-0.3333 1.0000 band energies (ev):
11.1110 12.1106 12.8640 14.5992 14.9380 17.1867 28.3568 29.4578
11.1109 12.1105 12.8638 14.5990 14.9378 17.1865 28.3568 29.4578
k = 0.5833-0.2500 0.9167 band energies (ev):
11.6316 12.1573 12.6966 14.4384 15.2695 19.0254 25.1060 29.3005
11.6315 12.1571 12.6964 14.4382 15.2693 19.0253 25.1060 29.3004
k = 0.5000-0.1667 0.8333 band energies (ev):
11.9094 11.9559 12.7966 14.3297 15.3994 20.8707 22.6721 29.7945
11.9093 11.9558 12.7965 14.3295 15.3991 20.8706 22.6720 29.7944
k = 0.6667-0.1667 1.0000 band energies (ev):
11.3162 11.8799 13.2267 14.7884 15.4555 19.3845 26.9962 28.0761
11.3161 11.8797 13.2266 14.7881 15.4553 19.3844 26.9962 28.0760
k = 0.5833-0.0833 0.9167 band energies (ev):
11.5500 12.0978 12.9198 14.5540 15.5689 21.7950 24.1552 27.2390
11.5499 12.0977 12.9197 14.5538 15.5687 21.7949 24.1551 27.2390
k = 0.5000 0.0000 0.8333 band energies (ev):
11.7242 12.3401 12.5279 14.4675 15.4537 21.2953 24.3088 26.9954
11.7241 12.3399 12.5278 14.4673 15.4535 21.2952 24.3087 26.9954
k =-0.3333-1.0000 0.0000 band energies (ev):
11.2466 11.7951 13.5190 14.7783 15.6740 21.2657 25.8671 26.4952
11.2464 11.7950 13.5189 14.7781 15.6738 21.2656 25.8670 26.4951
k =-0.5000-1.0000 0.0000 band energies (ev):
11.5606 12.5093 12.5093 14.4809 15.6743 23.7658 23.7658 26.1524
11.5605 12.5092 12.5092 14.4807 15.6741 23.7658 23.7658 26.1523
the Fermi energy is 15.3041 ev
the Fermi energy is 15.3038 ev
Writing output data file ni.save
PWSCF : 13.92s CPU time, 16.29s wall time
PWSCF : 4.95s CPU time, 7.01s wall time
init_run : 2.62s CPU
electrons : 9.57s CPU
init_run : 0.99s CPU
electrons : 3.33s CPU
Called by init_run:
wfcinit : 0.00s CPU
potinit : 0.05s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 8.88s CPU
v_of_rho : 0.02s CPU
newd : 0.08s CPU
c_bands : 3.08s CPU
v_of_rho : 0.00s CPU
newd : 0.02s CPU
Called by c_bands:
init_us_2 : 0.00s CPU ( 144 calls, 0.000 s avg)
cegterg : 8.20s CPU ( 155 calls, 0.053 s avg)
init_us_2 : 0.01s CPU ( 144 calls, 0.000 s avg)
cegterg : 2.85s CPU ( 182 calls, 0.016 s avg)
Called by *egterg:
h_psi : 6.26s CPU ( 2416 calls, 0.003 s avg)
s_psi : 0.17s CPU ( 2416 calls, 0.000 s avg)
g_psi : 0.06s CPU ( 2117 calls, 0.000 s avg)
cdiaghg : 1.48s CPU ( 2261 calls, 0.001 s avg)
h_psi : 1.83s CPU ( 2967 calls, 0.001 s avg)
s_psi : 0.06s CPU ( 2967 calls, 0.000 s avg)
g_psi : 0.06s CPU ( 2641 calls, 0.000 s avg)
cdiaghg : 0.73s CPU ( 2785 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.20s CPU ( 2416 calls, 0.000 s avg)
add_vuspsi : 0.07s CPU ( 2967 calls, 0.000 s avg)
General routines
calbec : 0.14s CPU ( 2416 calls, 0.000 s avg)
cft3 : 0.03s CPU ( 9 calls, 0.003 s avg)
cft3s : 5.40s CPU ( 23902 calls, 0.000 s avg)
interpolate : 0.01s CPU ( 2 calls, 0.005 s avg)
davcio : 0.01s CPU ( 144 calls, 0.000 s avg)
calbec : 0.08s CPU ( 2967 calls, 0.000 s avg)
cft3 : 0.00s CPU ( 9 calls, 0.001 s avg)
cft3s : 1.46s CPU ( 28794 calls, 0.000 s avg)
interpolate : 0.00s CPU ( 2 calls, 0.000 s avg)
davcio : 0.00s CPU ( 144 calls, 0.000 s avg)

1492
examples/example08/reference/ni.fs.bxsf
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3300
examples/example08/reference/ni.fs_NSP.bxsf Normal file
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examples/example08/reference/ni.fs_down.bxsf Normal file
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examples/example08/reference/ni.fs_up.bxsf Normal file
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2296
examples/example08/reference/ni.pdos.out
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74
examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#1(s)
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@ -8,7 +8,7 @@
5.600 -0.830E-04 -0.176E-03 -0.830E-04 -0.176E-03
5.700 0.102E-02 0.490E-03 0.102E-02 0.490E-03
5.800 0.491E-02 0.332E-02 0.491E-02 0.332E-02
5.900 0.126E-01 0.997E-02 0.126E-01 0.997E-02
5.900 0.126E-01 0.996E-02 0.126E-01 0.996E-02
6.000 0.205E-01 0.185E-01 0.205E-01 0.185E-01
6.100 0.222E-01 0.226E-01 0.222E-01 0.226E-01
6.200 0.172E-01 0.191E-01 0.172E-01 0.191E-01
@ -30,7 +30,7 @@
7.800 0.464E-01 0.464E-01 0.464E-01 0.464E-01
7.900 0.524E-01 0.474E-01 0.524E-01 0.474E-01
8.000 0.623E-01 0.583E-01 0.623E-01 0.583E-01
8.100 0.621E-01 0.647E-01 0.621E-01 0.647E-01
8.100 0.620E-01 0.647E-01 0.620E-01 0.647E-01
8.200 0.459E-01 0.561E-01 0.459E-01 0.561E-01
8.300 0.234E-01 0.341E-01 0.234E-01 0.341E-01
8.400 0.157E-01 0.153E-01 0.157E-01 0.153E-01
@ -47,7 +47,7 @@
9.500 0.368E-01 0.473E-01 0.368E-01 0.473E-01
9.600 0.617E-01 0.342E-01 0.617E-01 0.342E-01
9.700 0.110E+00 0.477E-01 0.110E+00 0.477E-01
9.800 0.152E+00 0.850E-01 0.152E+00 0.850E-01
9.800 0.152E+00 0.851E-01 0.152E+00 0.851E-01
9.900 0.165E+00 0.127E+00 0.165E+00 0.127E+00
10.000 0.153E+00 0.152E+00 0.153E+00 0.152E+00
10.100 0.137E+00 0.153E+00 0.137E+00 0.153E+00
@ -65,12 +65,12 @@
11.300 0.285E-01 0.582E-01 0.285E-01 0.582E-01
11.400 0.235E-01 0.497E-01 0.235E-01 0.497E-01
11.500 0.161E-01 0.505E-01 0.161E-01 0.505E-01
11.600 0.962E-02 0.467E-01 0.962E-02 0.467E-01
11.700 0.762E-02 0.371E-01 0.762E-02 0.371E-01
11.600 0.961E-02 0.467E-01 0.961E-02 0.467E-01
11.700 0.762E-02 0.370E-01 0.762E-02 0.370E-01
11.800 0.107E-01 0.261E-01 0.107E-01 0.261E-01
11.900 0.172E-01 0.168E-01 0.172E-01 0.168E-01
12.000 0.245E-01 0.100E-01 0.245E-01 0.100E-01
12.100 0.301E-01 0.639E-02 0.301E-01 0.639E-02
12.100 0.301E-01 0.638E-02 0.301E-01 0.638E-02
12.200 0.319E-01 0.617E-02 0.319E-01 0.617E-02
12.300 0.304E-01 0.878E-02 0.304E-01 0.878E-02
12.400 0.293E-01 0.131E-01 0.293E-01 0.131E-01
@ -91,93 +91,93 @@
13.900 0.273E-01 0.173E-01 0.273E-01 0.173E-01
14.000 0.252E-01 0.196E-01 0.252E-01 0.196E-01
14.100 0.232E-01 0.219E-01 0.232E-01 0.219E-01
14.200 0.246E-01 0.254E-01 0.246E-01 0.254E-01
14.200 0.247E-01 0.254E-01 0.247E-01 0.254E-01
14.300 0.281E-01 0.300E-01 0.281E-01 0.300E-01
14.400 0.282E-01 0.303E-01 0.282E-01 0.303E-01
14.500 0.228E-01 0.225E-01 0.228E-01 0.225E-01
14.600 0.142E-01 0.121E-01 0.142E-01 0.121E-01
14.700 0.626E-02 0.795E-02 0.626E-02 0.795E-02
14.800 0.241E-02 0.129E-01 0.241E-02 0.129E-01
14.900 0.582E-02 0.209E-01 0.582E-02 0.209E-01
14.600 0.142E-01 0.120E-01 0.142E-01 0.120E-01
14.700 0.625E-02 0.796E-02 0.625E-02 0.796E-02
14.800 0.240E-02 0.130E-01 0.240E-02 0.130E-01
14.900 0.583E-02 0.210E-01 0.583E-02 0.210E-01
15.000 0.179E-01 0.241E-01 0.179E-01 0.241E-01
15.100 0.378E-01 0.206E-01 0.378E-01 0.206E-01
15.200 0.603E-01 0.140E-01 0.603E-01 0.140E-01
15.300 0.740E-01 0.785E-02 0.740E-01 0.785E-02
15.300 0.740E-01 0.784E-02 0.740E-01 0.784E-02
15.400 0.696E-01 0.446E-02 0.696E-01 0.446E-02
15.500 0.540E-01 0.582E-02 0.540E-01 0.582E-02
15.500 0.540E-01 0.583E-02 0.540E-01 0.583E-02
15.600 0.445E-01 0.138E-01 0.445E-01 0.138E-01
15.700 0.467E-01 0.294E-01 0.467E-01 0.294E-01
15.700 0.467E-01 0.295E-01 0.467E-01 0.295E-01
15.800 0.472E-01 0.503E-01 0.472E-01 0.503E-01
15.900 0.350E-01 0.671E-01 0.350E-01 0.671E-01
16.000 0.179E-01 0.716E-01 0.179E-01 0.716E-01
15.900 0.350E-01 0.672E-01 0.350E-01 0.672E-01
16.000 0.179E-01 0.715E-01 0.179E-01 0.715E-01
16.100 0.146E-01 0.657E-01 0.146E-01 0.657E-01
16.200 0.345E-01 0.564E-01 0.345E-01 0.564E-01
16.300 0.677E-01 0.440E-01 0.677E-01 0.440E-01
16.300 0.677E-01 0.439E-01 0.677E-01 0.439E-01
16.400 0.917E-01 0.271E-01 0.917E-01 0.271E-01
16.500 0.931E-01 0.119E-01 0.931E-01 0.119E-01
16.600 0.803E-01 0.933E-02 0.803E-01 0.933E-02
16.600 0.803E-01 0.935E-02 0.803E-01 0.935E-02
16.700 0.691E-01 0.245E-01 0.691E-01 0.245E-01
16.800 0.642E-01 0.496E-01 0.642E-01 0.496E-01
16.800 0.642E-01 0.497E-01 0.642E-01 0.497E-01
16.900 0.638E-01 0.703E-01 0.638E-01 0.703E-01
17.000 0.673E-01 0.787E-01 0.673E-01 0.787E-01
17.100 0.695E-01 0.783E-01 0.695E-01 0.783E-01
17.200 0.622E-01 0.758E-01 0.622E-01 0.758E-01
17.300 0.451E-01 0.760E-01 0.451E-01 0.760E-01
17.400 0.258E-01 0.792E-01 0.258E-01 0.792E-01
17.400 0.257E-01 0.792E-01 0.257E-01 0.792E-01
17.500 0.129E-01 0.784E-01 0.129E-01 0.784E-01
17.600 0.118E-01 0.636E-01 0.118E-01 0.636E-01
17.600 0.119E-01 0.636E-01 0.119E-01 0.636E-01
17.700 0.212E-01 0.367E-01 0.212E-01 0.367E-01
17.800 0.353E-01 0.135E-01 0.353E-01 0.135E-01
17.900 0.515E-01 0.805E-02 0.515E-01 0.805E-02
18.000 0.706E-01 0.198E-01 0.706E-01 0.198E-01
18.100 0.875E-01 0.359E-01 0.875E-01 0.359E-01
18.200 0.895E-01 0.448E-01 0.895E-01 0.448E-01
18.200 0.894E-01 0.448E-01 0.894E-01 0.448E-01
18.300 0.704E-01 0.481E-01 0.704E-01 0.481E-01
18.400 0.453E-01 0.560E-01 0.453E-01 0.560E-01
18.400 0.453E-01 0.561E-01 0.453E-01 0.561E-01
18.500 0.376E-01 0.687E-01 0.376E-01 0.687E-01
18.600 0.485E-01 0.721E-01 0.485E-01 0.721E-01
18.700 0.555E-01 0.590E-01 0.555E-01 0.590E-01
18.800 0.452E-01 0.446E-01 0.452E-01 0.446E-01
18.800 0.451E-01 0.446E-01 0.451E-01 0.446E-01
18.900 0.288E-01 0.451E-01 0.288E-01 0.451E-01
19.000 0.201E-01 0.528E-01 0.201E-01 0.528E-01
19.100 0.184E-01 0.495E-01 0.184E-01 0.495E-01
19.200 0.213E-01 0.351E-01 0.213E-01 0.351E-01
19.100 0.185E-01 0.495E-01 0.185E-01 0.495E-01
19.200 0.214E-01 0.351E-01 0.214E-01 0.351E-01
19.300 0.329E-01 0.228E-01 0.329E-01 0.228E-01
19.400 0.493E-01 0.188E-01 0.493E-01 0.188E-01
19.500 0.545E-01 0.232E-01 0.545E-01 0.232E-01
19.600 0.403E-01 0.368E-01 0.403E-01 0.368E-01
19.700 0.177E-01 0.515E-01 0.177E-01 0.515E-01
19.800 0.198E-02 0.511E-01 0.198E-02 0.511E-01
19.800 0.197E-02 0.511E-01 0.197E-02 0.511E-01
19.900 -0.350E-02 0.327E-01 -0.350E-02 0.327E-01
20.000 -0.385E-02 0.110E-01 -0.385E-02 0.110E-01
20.100 -0.229E-02 -0.107E-02 -0.229E-02 -0.107E-02
20.200 0.343E-02 -0.392E-02 0.343E-02 -0.392E-02
20.200 0.344E-02 -0.392E-02 0.344E-02 -0.392E-02
20.300 0.161E-01 -0.351E-02 0.161E-01 -0.351E-02
20.400 0.313E-01 -0.149E-02 0.313E-01 -0.149E-02
20.500 0.382E-01 0.555E-02 0.382E-01 0.555E-02
20.500 0.382E-01 0.556E-02 0.382E-01 0.556E-02
20.600 0.311E-01 0.195E-01 0.311E-01 0.195E-01
20.700 0.173E-01 0.338E-01 0.173E-01 0.338E-01
20.800 0.956E-02 0.372E-01 0.956E-02 0.372E-01
20.900 0.116E-01 0.269E-01 0.116E-01 0.269E-01
21.000 0.157E-01 0.136E-01 0.157E-01 0.136E-01
21.100 0.134E-01 0.885E-02 0.134E-01 0.885E-02
21.200 0.606E-02 0.127E-01 0.606E-02 0.127E-01
21.100 0.133E-01 0.885E-02 0.133E-01 0.885E-02
21.200 0.605E-02 0.127E-01 0.605E-02 0.127E-01
21.300 0.343E-02 0.157E-01 0.343E-02 0.157E-01
21.400 0.134E-01 0.121E-01 0.134E-01 0.121E-01
21.500 0.348E-01 0.576E-02 0.348E-01 0.576E-02
21.400 0.135E-01 0.121E-01 0.135E-01 0.121E-01
21.500 0.348E-01 0.575E-02 0.348E-01 0.575E-02
21.600 0.566E-01 0.440E-02 0.566E-01 0.440E-02
21.700 0.675E-01 0.105E-01 0.675E-01 0.105E-01
21.700 0.675E-01 0.106E-01 0.675E-01 0.106E-01
21.800 0.669E-01 0.221E-01 0.669E-01 0.221E-01
21.900 0.654E-01 0.368E-01 0.654E-01 0.368E-01
22.000 0.706E-01 0.523E-01 0.706E-01 0.523E-01
22.100 0.819E-01 0.649E-01 0.819E-01 0.649E-01
22.100 0.819E-01 0.650E-01 0.819E-01 0.650E-01
22.200 0.945E-01 0.735E-01 0.945E-01 0.735E-01
22.300 0.984E-01 0.809E-01 0.984E-01 0.809E-01
22.400 0.838E-01 0.900E-01 0.838E-01 0.900E-01
22.500 0.572E-01 0.992E-01 0.572E-01 0.992E-01
22.600 0.390E-01 0.998E-01 0.390E-01 0.998E-01
22.700 0.368E-01 0.839E-01 0.368E-01 0.839E-01
22.800 0.394E-01 0.596E-01 0.394E-01 0.596E-01
22.800 0.394E-01 0.595E-01 0.394E-01 0.595E-01
22.900 0.383E-01 0.443E-01 0.383E-01 0.443E-01
23.000 0.366E-01 0.415E-01 0.366E-01 0.415E-01
23.100 0.371E-01 0.400E-01 0.371E-01 0.400E-01
@ -185,7 +185,7 @@
23.300 0.342E-01 0.379E-01 0.342E-01 0.379E-01
23.400 0.299E-01 0.421E-01 0.299E-01 0.421E-01
23.500 0.232E-01 0.408E-01 0.232E-01 0.408E-01
23.600 0.156E-01 0.325E-01 0.156E-01 0.325E-01
23.600 0.156E-01 0.324E-01 0.156E-01 0.324E-01
23.700 0.146E-01 0.232E-01 0.146E-01 0.232E-01
23.800 0.247E-01 0.177E-01 0.247E-01 0.177E-01
23.900 0.374E-01 0.185E-01 0.374E-01 0.185E-01

204
examples/example08/reference/ni.pdos_atm#1(Ni)_wfc#2(d)
View File

@ -3,7 +3,7 @@
5.100 -0.347E-09 -0.147E-09 -0.152E-10 -0.622E-11 -0.105E-09 -0.450E-10 -0.105E-09 -0.450E-10 -0.152E-10 -0.622E-11 -0.105E-09 -0.450E-10
5.200 -0.302E-08 -0.141E-08 -0.172E-09 -0.769E-10 -0.891E-09 -0.418E-09 -0.891E-09 -0.418E-09 -0.172E-09 -0.769E-10 -0.891E-09 -0.418E-09
5.300 -0.193E-07 -0.991E-08 -0.143E-08 -0.704E-09 -0.548E-08 -0.283E-08 -0.548E-08 -0.283E-08 -0.143E-08 -0.704E-09 -0.548E-08 -0.283E-08
5.400 -0.893E-07 -0.508E-07 -0.868E-08 -0.471E-08 -0.240E-07 -0.138E-07 -0.240E-07 -0.138E-07 -0.868E-08 -0.471E-08 -0.240E-07 -0.138E-07
5.400 -0.893E-07 -0.508E-07 -0.869E-08 -0.471E-08 -0.240E-07 -0.138E-07 -0.240E-07 -0.138E-07 -0.869E-08 -0.471E-08 -0.240E-07 -0.138E-07
5.500 -0.287E-06 -0.184E-06 -0.374E-07 -0.226E-07 -0.707E-07 -0.463E-07 -0.707E-07 -0.463E-07 -0.374E-07 -0.226E-07 -0.707E-07 -0.463E-07
5.600 -0.579E-06 -0.438E-06 -0.108E-06 -0.745E-07 -0.121E-06 -0.962E-07 -0.121E-06 -0.962E-07 -0.108E-06 -0.745E-07 -0.121E-06 -0.962E-07
5.700 -0.438E-06 -0.521E-06 -0.180E-06 -0.152E-06 -0.256E-07 -0.728E-07 -0.256E-07 -0.728E-07 -0.180E-06 -0.152E-06 -0.256E-07 -0.728E-07
@ -14,14 +14,14 @@
6.200 0.545E-05 0.502E-05 0.183E-05 0.194E-05 0.596E-06 0.383E-06 0.596E-06 0.383E-06 0.183E-05 0.194E-05 0.596E-06 0.383E-06
6.300 0.115E-04 0.742E-05 0.843E-06 0.977E-06 0.326E-05 0.182E-05 0.326E-05 0.182E-05 0.843E-06 0.977E-06 0.326E-05 0.182E-05
6.400 0.339E-04 0.216E-04 0.253E-05 0.132E-05 0.962E-05 0.631E-05 0.962E-05 0.631E-05 0.253E-05 0.132E-05 0.962E-05 0.631E-05
6.500 0.878E-04 0.578E-04 0.122E-04 0.721E-05 0.211E-04 0.145E-04 0.211E-04 0.145E-04 0.122E-04 0.721E-05 0.211E-04 0.145E-04
6.500 0.878E-04 0.578E-04 0.122E-04 0.721E-05 0.212E-04 0.145E-04 0.212E-04 0.145E-04 0.122E-04 0.721E-05 0.212E-04 0.145E-04
6.600 0.192E-03 0.134E-03 0.326E-04 0.228E-04 0.422E-04 0.294E-04 0.422E-04 0.294E-04 0.326E-04 0.228E-04 0.422E-04 0.294E-04
6.700 0.321E-03 0.245E-03 0.543E-04 0.437E-04 0.707E-04 0.525E-04 0.707E-04 0.525E-04 0.543E-04 0.437E-04 0.707E-04 0.525E-04
6.800 0.379E-03 0.325E-03 0.589E-04 0.541E-04 0.872E-04 0.722E-04 0.872E-04 0.722E-04 0.589E-04 0.541E-04 0.872E-04 0.722E-04
6.900 0.298E-03 0.294E-03 0.434E-04 0.445E-04 0.705E-04 0.682E-04 0.705E-04 0.682E-04 0.434E-04 0.445E-04 0.705E-04 0.682E-04
7.000 0.138E-03 0.166E-03 0.302E-04 0.291E-04 0.258E-04 0.359E-04 0.258E-04 0.359E-04 0.302E-04 0.291E-04 0.258E-04 0.359E-04
7.100 0.463E-04 0.526E-04 0.385E-04 0.294E-04 -0.102E-04 -0.207E-05 -0.102E-04 -0.207E-05 0.385E-04 0.294E-04 -0.102E-04 -0.207E-05
7.200 0.183E-03 0.861E-04 0.681E-04 0.493E-04 0.156E-04 -0.419E-05 0.156E-04 -0.419E-05 0.681E-04 0.493E-04 0.156E-04 -0.419E-05
7.200 0.183E-03 0.861E-04 0.681E-04 0.493E-04 0.156E-04 -0.420E-05 0.156E-04 -0.420E-05 0.681E-04 0.493E-04 0.156E-04 -0.420E-05
7.300 0.658E-03 0.385E-03 0.123E-03 0.884E-04 0.138E-03 0.693E-04 0.138E-03 0.693E-04 0.123E-03 0.884E-04 0.138E-03 0.693E-04
7.400 0.135E-02 0.945E-03 0.209E-03 0.156E-03 0.311E-03 0.211E-03 0.311E-03 0.211E-03 0.209E-03 0.156E-03 0.311E-03 0.211E-03
7.500 0.182E-02 0.147E-02 0.286E-03 0.237E-03 0.418E-03 0.334E-03 0.418E-03 0.334E-03 0.286E-03 0.237E-03 0.418E-03 0.334E-03
@ -29,14 +29,14 @@
7.700 0.164E-02 0.140E-02 0.225E-03 0.221E-03 0.396E-03 0.319E-03 0.396E-03 0.319E-03 0.225E-03 0.221E-03 0.396E-03 0.319E-03
7.800 0.192E-02 0.140E-02 0.219E-03 0.176E-03 0.494E-03 0.350E-03 0.494E-03 0.350E-03 0.219E-03 0.176E-03 0.494E-03 0.350E-03
7.900 0.274E-02 0.192E-02 0.392E-03 0.255E-03 0.651E-03 0.469E-03 0.651E-03 0.469E-03 0.392E-03 0.255E-03 0.651E-03 0.469E-03
8.000 0.358E-02 0.271E-02 0.715E-03 0.500E-03 0.717E-03 0.570E-03 0.717E-03 0.570E-03 0.715E-03 0.500E-03 0.717E-03 0.570E-03
8.000 0.358E-02 0.271E-02 0.716E-03 0.500E-03 0.717E-03 0.570E-03 0.717E-03 0.570E-03 0.716E-03 0.500E-03 0.717E-03 0.570E-03
8.100 0.369E-02 0.321E-02 0.947E-03 0.774E-03 0.599E-03 0.555E-03 0.599E-03 0.555E-03 0.947E-03 0.774E-03 0.599E-03 0.555E-03
8.200 0.264E-02 0.284E-02 0.831E-03 0.825E-03 0.328E-03 0.397E-03 0.328E-03 0.397E-03 0.831E-03 0.825E-03 0.328E-03 0.397E-03
8.300 0.112E-02 0.162E-02 0.434E-03 0.555E-03 0.848E-04 0.170E-03 0.848E-04 0.170E-03 0.434E-03 0.555E-03 0.848E-04 0.170E-03
8.400 0.974E-03 0.588E-03 0.175E-03 0.204E-03 0.208E-03 0.598E-04 0.208E-03 0.598E-04 0.175E-03 0.204E-03 0.208E-03 0.598E-04
8.500 0.400E-02 0.135E-02 0.454E-03 0.164E-03 0.103E-02 0.339E-03 0.103E-02 0.339E-03 0.454E-03 0.164E-03 0.103E-02 0.339E-03
8.600 0.984E-02 0.487E-02 0.126E-02 0.643E-03 0.244E-02 0.120E-02 0.244E-02 0.120E-02 0.126E-02 0.643E-03 0.244E-02 0.120E-02
8.700 0.148E-01 0.995E-02 0.207E-02 0.143E-02 0.355E-02 0.236E-02 0.355E-02 0.236E-02 0.207E-02 0.143E-02 0.355E-02 0.236E-02
8.500 0.401E-02 0.135E-02 0.454E-03 0.164E-03 0.103E-02 0.339E-03 0.103E-02 0.339E-03 0.454E-03 0.164E-03 0.103E-02 0.339E-03
8.600 0.985E-02 0.488E-02 0.126E-02 0.643E-03 0.244E-02 0.120E-02 0.244E-02 0.120E-02 0.126E-02 0.643E-03 0.244E-02 0.120E-02
8.700 0.148E-01 0.995E-02 0.207E-02 0.143E-02 0.356E-02 0.236E-02 0.356E-02 0.236E-02 0.207E-02 0.143E-02 0.356E-02 0.236E-02
8.800 0.154E-01 0.130E-01 0.244E-02 0.201E-02 0.349E-02 0.300E-02 0.349E-02 0.300E-02 0.244E-02 0.201E-02 0.349E-02 0.300E-02
8.900 0.134E-01 0.120E-01 0.260E-02 0.214E-02 0.273E-02 0.258E-02 0.273E-02 0.258E-02 0.260E-02 0.214E-02 0.273E-02 0.258E-02
9.000 0.142E-01 0.977E-02 0.299E-02 0.222E-02 0.274E-02 0.177E-02 0.274E-02 0.177E-02 0.299E-02 0.222E-02 0.274E-02 0.177E-02
@ -45,159 +45,159 @@
9.300 0.182E-01 0.170E-01 0.299E-02 0.284E-02 0.407E-02 0.377E-02 0.407E-02 0.377E-02 0.299E-02 0.284E-02 0.407E-02 0.377E-02
9.400 0.120E-01 0.156E-01 0.316E-02 0.238E-02 0.190E-02 0.361E-02 0.190E-02 0.361E-02 0.316E-02 0.238E-02 0.190E-02 0.361E-02
9.500 0.124E-01 0.115E-01 0.456E-02 0.233E-02 0.109E-02 0.226E-02 0.109E-02 0.226E-02 0.456E-02 0.233E-02 0.109E-02 0.226E-02
9.600 0.277E-01 0.976E-02 0.633E-02 0.347E-02 0.502E-02 0.939E-03 0.502E-02 0.939E-03 0.633E-02 0.347E-02 0.502E-02 0.939E-03
9.700 0.572E-01 0.154E-01 0.689E-02 0.537E-02 0.145E-01 0.155E-02 0.145E-01 0.155E-02 0.689E-02 0.537E-02 0.145E-01 0.155E-02
9.600 0.277E-01 0.976E-02 0.633E-02 0.347E-02 0.503E-02 0.939E-03 0.503E-02 0.939E-03 0.633E-02 0.347E-02 0.503E-02 0.939E-03
9.700 0.572E-01 0.154E-01 0.689E-02 0.538E-02 0.145E-01 0.155E-02 0.145E-01 0.155E-02 0.689E-02 0.538E-02 0.145E-01 0.155E-02
9.800 0.905E-01 0.295E-01 0.662E-02 0.659E-02 0.258E-01 0.544E-02 0.258E-01 0.544E-02 0.662E-02 0.659E-02 0.258E-01 0.544E-02
9.900 0.121E+00 0.487E-01 0.946E-02 0.670E-02 0.339E-01 0.118E-01 0.339E-01 0.118E-01 0.946E-02 0.670E-02 0.339E-01 0.118E-01
10.000 0.156E+00 0.668E-01 0.214E-01 0.710E-02 0.377E-01 0.175E-01 0.377E-01 0.175E-01 0.214E-01 0.710E-02 0.377E-01 0.175E-01
10.100 0.208E+00 0.788E-01 0.447E-01 0.905E-02 0.394E-01 0.202E-01 0.394E-01 0.202E-01 0.447E-01 0.905E-02 0.394E-01 0.202E-01
10.200 0.267E+00 0.870E-01 0.716E-01 0.129E-01 0.412E-01 0.204E-01 0.412E-01 0.204E-01 0.716E-01 0.129E-01 0.412E-01 0.204E-01
10.300 0.315E+00 0.103E+00 0.893E-01 0.202E-01 0.455E-01 0.210E-01 0.455E-01 0.210E-01 0.893E-01 0.202E-01 0.455E-01 0.210E-01
10.400 0.351E+00 0.142E+00 0.959E-01 0.337E-01 0.531E-01 0.247E-01 0.531E-01 0.247E-01 0.959E-01 0.337E-01 0.531E-01 0.247E-01
10.500 0.393E+00 0.197E+00 0.103E+00 0.522E-01 0.627E-01 0.309E-01 0.627E-01 0.309E-01 0.103E+00 0.522E-01 0.627E-01 0.309E-01
10.600 0.454E+00 0.247E+00 0.115E+00 0.678E-01 0.746E-01 0.372E-01 0.746E-01 0.372E-01 0.115E+00 0.678E-01 0.746E-01 0.372E-01
10.400 0.351E+00 0.142E+00 0.959E-01 0.337E-01 0.531E-01 0.248E-01 0.531E-01 0.248E-01 0.959E-01 0.337E-01 0.531E-01 0.248E-01
10.500 0.394E+00 0.197E+00 0.103E+00 0.522E-01 0.627E-01 0.309E-01 0.627E-01 0.309E-01 0.103E+00 0.522E-01 0.627E-01 0.309E-01
10.600 0.455E+00 0.247E+00 0.115E+00 0.678E-01 0.746E-01 0.372E-01 0.746E-01 0.372E-01 0.115E+00 0.678E-01 0.746E-01 0.372E-01
10.700 0.532E+00 0.284E+00 0.126E+00 0.764E-01 0.936E-01 0.439E-01 0.936E-01 0.439E-01 0.126E+00 0.764E-01 0.936E-01 0.439E-01
10.800 0.625E+00 0.332E+00 0.128E+00 0.869E-01 0.123E+00 0.528E-01 0.123E+00 0.528E-01 0.128E+00 0.869E-01 0.123E+00 0.528E-01
10.900 0.724E+00 0.397E+00 0.129E+00 0.107E+00 0.155E+00 0.612E-01 0.155E+00 0.612E-01 0.129E+00 0.107E+00 0.155E+00 0.612E-01
10.800 0.625E+00 0.332E+00 0.128E+00 0.870E-01 0.123E+00 0.528E-01 0.123E+00 0.528E-01 0.128E+00 0.870E-01 0.123E+00 0.528E-01
10.900 0.724E+00 0.397E+00 0.129E+00 0.107E+00 0.156E+00 0.612E-01 0.156E+00 0.612E-01 0.129E+00 0.107E+00 0.156E+00 0.612E-01
11.000 0.793E+00 0.433E+00 0.130E+00 0.123E+00 0.178E+00 0.622E-01 0.178E+00 0.622E-01 0.130E+00 0.123E+00 0.178E+00 0.622E-01
11.100 0.816E+00 0.412E+00 0.130E+00 0.120E+00 0.185E+00 0.572E-01 0.185E+00 0.572E-01 0.130E+00 0.120E+00 0.185E+00 0.572E-01
11.200 0.823E+00 0.402E+00 0.128E+00 0.108E+00 0.189E+00 0.618E-01 0.189E+00 0.618E-01 0.128E+00 0.108E+00 0.189E+00 0.618E-01
11.300 0.833E+00 0.485E+00 0.126E+00 0.109E+00 0.194E+00 0.887E-01 0.194E+00 0.887E-01 0.126E+00 0.109E+00 0.194E+00 0.887E-01
11.200 0.823E+00 0.402E+00 0.128E+00 0.108E+00 0.189E+00 0.619E-01 0.189E+00 0.619E-01 0.128E+00 0.108E+00 0.189E+00 0.619E-01
11.300 0.834E+00 0.485E+00 0.126E+00 0.109E+00 0.194E+00 0.888E-01 0.194E+00 0.888E-01 0.126E+00 0.109E+00 0.194E+00 0.888E-01
11.400 0.824E+00 0.630E+00 0.125E+00 0.124E+00 0.191E+00 0.127E+00 0.191E+00 0.127E+00 0.125E+00 0.124E+00 0.191E+00 0.127E+00
11.500 0.776E+00 0.732E+00 0.123E+00 0.134E+00 0.177E+00 0.155E+00 0.177E+00 0.155E+00 0.123E+00 0.134E+00 0.177E+00 0.155E+00
11.600 0.716E+00 0.757E+00 0.122E+00 0.128E+00 0.157E+00 0.167E+00 0.157E+00 0.167E+00 0.122E+00 0.128E+00 0.157E+00 0.167E+00
11.700 0.695E+00 0.763E+00 0.130E+00 0.117E+00 0.145E+00 0.176E+00 0.145E+00 0.176E+00 0.130E+00 0.117E+00 0.145E+00 0.176E+00
11.800 0.737E+00 0.784E+00 0.141E+00 0.112E+00 0.151E+00 0.187E+00 0.151E+00 0.187E+00 0.141E+00 0.112E+00 0.151E+00 0.187E+00
11.900 0.807E+00 0.778E+00 0.141E+00 0.108E+00 0.175E+00 0.188E+00 0.175E+00 0.188E+00 0.141E+00 0.108E+00 0.175E+00 0.188E+00
11.800 0.737E+00 0.784E+00 0.142E+00 0.112E+00 0.151E+00 0.187E+00 0.151E+00 0.187E+00 0.142E+00 0.112E+00 0.151E+00 0.187E+00
11.900 0.808E+00 0.778E+00 0.141E+00 0.107E+00 0.175E+00 0.188E+00 0.175E+00 0.188E+00 0.141E+00 0.107E+00 0.175E+00 0.188E+00
12.000 0.856E+00 0.727E+00 0.125E+00 0.101E+00 0.202E+00 0.175E+00 0.202E+00 0.175E+00 0.125E+00 0.101E+00 0.202E+00 0.175E+00
12.100 0.891E+00 0.680E+00 0.114E+00 0.103E+00 0.221E+00 0.158E+00 0.221E+00 0.158E+00 0.114E+00 0.103E+00 0.221E+00 0.158E+00
12.100 0.892E+00 0.680E+00 0.114E+00 0.103E+00 0.221E+00 0.158E+00 0.221E+00 0.158E+00 0.114E+00 0.103E+00 0.221E+00 0.158E+00
12.200 0.949E+00 0.677E+00 0.121E+00 0.120E+00 0.236E+00 0.146E+00 0.236E+00 0.146E+00 0.121E+00 0.120E+00 0.236E+00 0.146E+00
12.300 0.101E+01 0.704E+00 0.136E+00 0.133E+00 0.247E+00 0.146E+00 0.247E+00 0.146E+00 0.136E+00 0.133E+00 0.247E+00 0.146E+00
12.400 0.105E+01 0.730E+00 0.146E+00 0.123E+00 0.253E+00 0.161E+00 0.253E+00 0.161E+00 0.146E+00 0.123E+00 0.253E+00 0.161E+00
12.500 0.109E+01 0.758E+00 0.159E+00 0.101E+00 0.258E+00 0.186E+00 0.258E+00 0.186E+00 0.159E+00 0.101E+00 0.258E+00 0.186E+00
12.600 0.118E+01 0.810E+00 0.180E+00 0.945E-01 0.274E+00 0.207E+00 0.274E+00 0.207E+00 0.180E+00 0.945E-01 0.274E+00 0.207E+00
12.700 0.133E+01 0.891E+00 0.203E+00 0.110E+00 0.307E+00 0.224E+00 0.307E+00 0.224E+00 0.203E+00 0.110E+00 0.307E+00 0.224E+00
12.700 0.133E+01 0.892E+00 0.204E+00 0.110E+00 0.307E+00 0.224E+00 0.307E+00 0.224E+00 0.204E+00 0.110E+00 0.307E+00 0.224E+00
12.800 0.147E+01 0.963E+00 0.219E+00 0.124E+00 0.344E+00 0.238E+00 0.344E+00 0.238E+00 0.219E+00 0.124E+00 0.344E+00 0.238E+00
12.900 0.151E+01 0.995E+00 0.223E+00 0.122E+00 0.356E+00 0.250E+00 0.356E+00 0.250E+00 0.223E+00 0.122E+00 0.356E+00 0.250E+00
13.000 0.140E+01 0.102E+01 0.214E+00 0.124E+00 0.322E+00 0.257E+00 0.322E+00 0.257E+00 0.214E+00 0.124E+00 0.322E+00 0.257E+00
13.000 0.139E+01 0.102E+01 0.214E+00 0.124E+00 0.322E+00 0.257E+00 0.322E+00 0.257E+00 0.214E+00 0.124E+00 0.322E+00 0.257E+00
13.100 0.115E+01 0.107E+01 0.192E+00 0.144E+00 0.255E+00 0.261E+00 0.255E+00 0.261E+00 0.192E+00 0.144E+00 0.255E+00 0.261E+00
13.200 0.899E+00 0.114E+01 0.168E+00 0.173E+00 0.188E+00 0.266E+00 0.188E+00 0.266E+00 0.168E+00 0.173E+00 0.188E+00 0.266E+00
13.300 0.755E+00 0.122E+01 0.160E+00 0.196E+00 0.145E+00 0.277E+00 0.145E+00 0.277E+00 0.160E+00 0.196E+00 0.145E+00 0.277E+00
13.200 0.898E+00 0.115E+01 0.168E+00 0.173E+00 0.188E+00 0.266E+00 0.188E+00 0.266E+00 0.168E+00 0.173E+00 0.188E+00 0.266E+00
13.300 0.754E+00 0.122E+01 0.160E+00 0.196E+00 0.145E+00 0.277E+00 0.145E+00 0.277E+00 0.160E+00 0.196E+00 0.145E+00 0.277E+00
13.400 0.759E+00 0.130E+01 0.185E+00 0.214E+00 0.130E+00 0.292E+00 0.130E+00 0.292E+00 0.185E+00 0.214E+00 0.130E+00 0.292E+00
13.500 0.884E+00 0.134E+01 0.239E+00 0.227E+00 0.136E+00 0.295E+00 0.136E+00 0.295E+00 0.239E+00 0.227E+00 0.136E+00 0.295E+00
13.500 0.885E+00 0.134E+01 0.239E+00 0.227E+00 0.136E+00 0.295E+00 0.136E+00 0.295E+00 0.239E+00 0.227E+00 0.136E+00 0.295E+00
13.600 0.107E+01 0.126E+01 0.307E+00 0.227E+00 0.151E+00 0.270E+00 0.151E+00 0.270E+00 0.307E+00 0.227E+00 0.151E+00 0.270E+00
13.700 0.122E+01 0.108E+01 0.372E+00 0.208E+00 0.157E+00 0.222E+00 0.157E+00 0.222E+00 0.372E+00 0.208E+00 0.157E+00 0.222E+00
13.800 0.124E+01 0.907E+00 0.410E+00 0.185E+00 0.140E+00 0.179E+00 0.140E+00 0.179E+00 0.410E+00 0.185E+00 0.140E+00 0.179E+00
13.900 0.114E+01 0.826E+00 0.408E+00 0.181E+00 0.109E+00 0.155E+00 0.109E+00 0.155E+00 0.408E+00 0.181E+00 0.109E+00 0.155E+00
14.000 0.106E+01 0.823E+00 0.380E+00 0.207E+00 0.986E-01 0.136E+00 0.986E-01 0.136E+00 0.380E+00 0.207E+00 0.986E-01 0.136E+00
14.100 0.108E+01 0.865E+00 0.354E+00 0.253E+00 0.125E+00 0.120E+00 0.125E+00 0.120E+00 0.354E+00 0.253E+00 0.125E+00 0.120E+00
14.200 0.117E+01 0.979E+00 0.335E+00 0.310E+00 0.166E+00 0.120E+00 0.166E+00 0.120E+00 0.335E+00 0.310E+00 0.166E+00 0.120E+00
14.300 0.121E+01 0.115E+01 0.317E+00 0.369E+00 0.191E+00 0.137E+00 0.191E+00 0.137E+00 0.317E+00 0.369E+00 0.191E+00 0.137E+00
14.200 0.117E+01 0.980E+00 0.335E+00 0.310E+00 0.166E+00 0.120E+00 0.166E+00 0.120E+00 0.335E+00 0.310E+00 0.166E+00 0.120E+00
14.300 0.121E+01 0.115E+01 0.317E+00 0.370E+00 0.191E+00 0.137E+00 0.191E+00 0.137E+00 0.317E+00 0.370E+00 0.191E+00 0.137E+00
14.400 0.128E+01 0.123E+01 0.312E+00 0.408E+00 0.218E+00 0.139E+00 0.218E+00 0.139E+00 0.312E+00 0.408E+00 0.218E+00 0.139E+00
14.500 0.149E+01 0.113E+01 0.331E+00 0.399E+00 0.277E+00 0.111E+00 0.277E+00 0.111E+00 0.331E+00 0.399E+00 0.277E+00 0.111E+00
14.600 0.175E+01 0.955E+00 0.343E+00 0.358E+00 0.354E+00 0.798E-01 0.354E+00 0.798E-01 0.343E+00 0.358E+00 0.354E+00 0.798E-01
14.700 0.174E+01 0.900E+00 0.300E+00 0.321E+00 0.381E+00 0.862E-01 0.381E+00 0.862E-01 0.300E+00 0.321E+00 0.381E+00 0.862E-01
14.500 0.149E+01 0.113E+01 0.331E+00 0.399E+00 0.278E+00 0.111E+00 0.278E+00 0.111E+00 0.331E+00 0.399E+00 0.278E+00 0.111E+00
14.600 0.175E+01 0.954E+00 0.343E+00 0.357E+00 0.354E+00 0.798E-01 0.354E+00 0.798E-01 0.343E+00 0.357E+00 0.354E+00 0.798E-01
14.700 0.174E+01 0.900E+00 0.300E+00 0.321E+00 0.381E+00 0.863E-01 0.381E+00 0.863E-01 0.300E+00 0.321E+00 0.381E+00 0.863E-01
14.800 0.136E+01 0.101E+01 0.199E+00 0.305E+00 0.319E+00 0.133E+00 0.319E+00 0.133E+00 0.199E+00 0.305E+00 0.319E+00 0.133E+00
14.900 0.785E+00 0.112E+01 0.934E-01 0.292E+00 0.199E+00 0.179E+00 0.199E+00 0.179E+00 0.934E-01 0.292E+00 0.199E+00 0.179E+00
15.000 0.333E+00 0.113E+01 0.317E-01 0.272E+00 0.900E-01 0.196E+00 0.900E-01 0.196E+00 0.317E-01 0.272E+00 0.900E-01 0.196E+00
15.100 0.142E+00 0.116E+01 0.200E-01 0.265E+00 0.341E-01 0.208E+00 0.341E-01 0.208E+00 0.200E-01 0.265E+00 0.341E-01 0.208E+00
15.200 0.144E+00 0.133E+01 0.331E-01 0.278E+00 0.259E-01 0.258E+00 0.259E-01 0.258E+00 0.331E-01 0.278E+00 0.259E-01 0.258E+00
15.300 0.188E+00 0.155E+01 0.437E-01 0.279E+00 0.337E-01 0.332E+00 0.337E-01 0.332E+00 0.437E-01 0.279E+00 0.337E-01 0.332E+00
14.900 0.784E+00 0.112E+01 0.932E-01 0.292E+00 0.199E+00 0.179E+00 0.199E+00 0.179E+00 0.932E-01 0.292E+00 0.199E+00 0.179E+00
15.000 0.333E+00 0.113E+01 0.316E-01 0.272E+00 0.898E-01 0.196E+00 0.898E-01 0.196E+00 0.316E-01 0.272E+00 0.898E-01 0.196E+00
15.100 0.142E+00 0.116E+01 0.200E-01 0.265E+00 0.340E-01 0.208E+00 0.340E-01 0.208E+00 0.200E-01 0.265E+00 0.340E-01 0.208E+00
15.200 0.144E+00 0.133E+01 0.332E-01 0.278E+00 0.259E-01 0.258E+00 0.259E-01 0.258E+00 0.332E-01 0.278E+00 0.259E-01 0.258E+00
15.300 0.189E+00 0.155E+01 0.437E-01 0.279E+00 0.337E-01 0.332E+00 0.337E-01 0.332E+00 0.437E-01 0.279E+00 0.337E-01 0.332E+00
15.400 0.179E+00 0.158E+01 0.390E-01 0.233E+00 0.337E-01 0.371E+00 0.337E-01 0.371E+00 0.390E-01 0.233E+00 0.337E-01 0.371E+00
15.500 0.120E+00 0.130E+01 0.243E-01 0.153E+00 0.239E-01 0.333E+00 0.239E-01 0.333E+00 0.243E-01 0.153E+00 0.239E-01 0.333E+00
15.600 0.670E-01 0.866E+00 0.119E-01 0.788E-01 0.144E-01 0.236E+00 0.144E-01 0.236E+00 0.119E-01 0.788E-01 0.144E-01 0.236E+00
15.700 0.480E-01 0.485E+00 0.758E-02 0.412E-01 0.109E-01 0.134E+00 0.109E-01 0.134E+00 0.758E-02 0.412E-01 0.109E-01 0.134E+00
15.800 0.466E-01 0.284E+00 0.766E-02 0.376E-01 0.104E-01 0.697E-01 0.104E-01 0.697E-01 0.766E-02 0.376E-01 0.104E-01 0.697E-01
15.500 0.120E+00 0.130E+01 0.242E-01 0.153E+00 0.239E-01 0.333E+00 0.239E-01 0.333E+00 0.242E-01 0.153E+00 0.239E-01 0.333E+00
15.600 0.669E-01 0.865E+00 0.119E-01 0.787E-01 0.144E-01 0.236E+00 0.144E-01 0.236E+00 0.119E-01 0.787E-01 0.144E-01 0.236E+00
15.700 0.479E-01 0.484E+00 0.757E-02 0.412E-01 0.109E-01 0.134E+00 0.109E-01 0.134E+00 0.757E-02 0.412E-01 0.109E-01 0.134E+00
15.800 0.466E-01 0.284E+00 0.766E-02 0.376E-01 0.104E-01 0.696E-01 0.104E-01 0.696E-01 0.766E-02 0.376E-01 0.104E-01 0.696E-01
15.900 0.393E-01 0.223E+00 0.706E-02 0.443E-01 0.840E-02 0.448E-01 0.840E-02 0.448E-01 0.706E-02 0.443E-01 0.840E-02 0.448E-01
16.000 0.258E-01 0.193E+00 0.523E-02 0.415E-01 0.513E-02 0.367E-01 0.513E-02 0.367E-01 0.523E-02 0.415E-01 0.513E-02 0.367E-01
16.100 0.223E-01 0.145E+00 0.492E-02 0.288E-01 0.416E-02 0.291E-01 0.416E-02 0.291E-01 0.492E-02 0.288E-01 0.416E-02 0.291E-01
16.200 0.403E-01 0.977E-01 0.823E-02 0.169E-01 0.793E-02 0.213E-01 0.793E-02 0.213E-01 0.823E-02 0.169E-01 0.793E-02 0.213E-01
16.300 0.729E-01 0.673E-01 0.139E-01 0.110E-01 0.150E-01 0.151E-01 0.150E-01 0.151E-01 0.139E-01 0.110E-01 0.150E-01 0.151E-01
16.400 0.980E-01 0.449E-01 0.181E-01 0.815E-02 0.206E-01 0.955E-02 0.206E-01 0.955E-02 0.181E-01 0.815E-02 0.206E-01 0.955E-02
16.500 0.984E-01 0.258E-01 0.177E-01 0.549E-02 0.210E-01 0.495E-02 0.210E-01 0.495E-02 0.177E-01 0.549E-02 0.210E-01 0.495E-02
16.600 0.803E-01 0.210E-01 0.139E-01 0.458E-02 0.175E-01 0.393E-02 0.175E-01 0.393E-02 0.139E-01 0.458E-02 0.175E-01 0.393E-02
16.700 0.615E-01 0.401E-01 0.102E-01 0.772E-02 0.137E-01 0.824E-02 0.137E-01 0.824E-02 0.102E-01 0.772E-02 0.137E-01 0.824E-02
16.800 0.501E-01 0.745E-01 0.801E-02 0.137E-01 0.114E-01 0.157E-01 0.114E-01 0.157E-01 0.801E-02 0.137E-01 0.114E-01 0.157E-01
16.900 0.443E-01 0.102E+00 0.697E-02 0.183E-01 0.101E-01 0.217E-01 0.101E-01 0.217E-01 0.697E-02 0.183E-01 0.101E-01 0.217E-01
16.000 0.258E-01 0.193E+00 0.522E-02 0.415E-01 0.512E-02 0.366E-01 0.512E-02 0.366E-01 0.522E-02 0.415E-01 0.512E-02 0.366E-01
16.100 0.223E-01 0.145E+00 0.492E-02 0.287E-01 0.416E-02 0.291E-01 0.416E-02 0.291E-01 0.492E-02 0.287E-01 0.416E-02 0.291E-01
16.200 0.403E-01 0.976E-01 0.824E-02 0.169E-01 0.794E-02 0.213E-01 0.794E-02 0.213E-01 0.824E-02 0.169E-01 0.794E-02 0.213E-01
16.300 0.729E-01 0.672E-01 0.140E-01 0.110E-01 0.150E-01 0.151E-01 0.150E-01 0.151E-01 0.140E-01 0.110E-01 0.150E-01 0.151E-01
16.400 0.980E-01 0.449E-01 0.181E-01 0.814E-02 0.206E-01 0.954E-02 0.206E-01 0.954E-02 0.181E-01 0.814E-02 0.206E-01 0.954E-02
16.500 0.984E-01 0.258E-01 0.177E-01 0.549E-02 0.210E-01 0.494E-02 0.210E-01 0.494E-02 0.177E-01 0.549E-02 0.210E-01 0.494E-02
16.600 0.802E-01 0.210E-01 0.139E-01 0.458E-02 0.175E-01 0.394E-02 0.175E-01 0.394E-02 0.139E-01 0.458E-02 0.175E-01 0.394E-02
16.700 0.614E-01 0.402E-01 0.102E-01 0.772E-02 0.137E-01 0.825E-02 0.137E-01 0.825E-02 0.102E-01 0.772E-02 0.137E-01 0.825E-02
16.800 0.501E-01 0.745E-01 0.801E-02 0.137E-01 0.113E-01 0.157E-01 0.113E-01 0.157E-01 0.801E-02 0.137E-01 0.113E-01 0.157E-01
16.900 0.442E-01 0.102E+00 0.697E-02 0.183E-01 0.101E-01 0.217E-01 0.101E-01 0.217E-01 0.697E-02 0.183E-01 0.101E-01 0.217E-01
17.000 0.423E-01 0.108E+00 0.669E-02 0.189E-01 0.963E-02 0.233E-01 0.963E-02 0.233E-01 0.669E-02 0.189E-01 0.963E-02 0.233E-01
17.100 0.412E-01 0.978E-01 0.668E-02 0.165E-01 0.928E-02 0.216E-01 0.928E-02 0.216E-01 0.668E-02 0.165E-01 0.928E-02 0.216E-01
17.100 0.412E-01 0.977E-01 0.668E-02 0.165E-01 0.928E-02 0.216E-01 0.928E-02 0.216E-01 0.668E-02 0.165E-01 0.928E-02 0.216E-01
17.200 0.361E-01 0.835E-01 0.615E-02 0.134E-01 0.795E-02 0.189E-01 0.795E-02 0.189E-01 0.615E-02 0.134E-01 0.795E-02 0.189E-01
17.300 0.267E-01 0.729E-01 0.492E-02 0.112E-01 0.562E-02 0.168E-01 0.562E-02 0.168E-01 0.492E-02 0.112E-01 0.562E-02 0.168E-01
17.400 0.171E-01 0.678E-01 0.351E-02 0.102E-01 0.336E-02 0.158E-01 0.336E-02 0.158E-01 0.351E-02 0.102E-01 0.336E-02 0.158E-01
17.300 0.267E-01 0.729E-01 0.491E-02 0.112E-01 0.561E-02 0.168E-01 0.561E-02 0.168E-01 0.491E-02 0.112E-01 0.561E-02 0.168E-01
17.400 0.171E-01 0.677E-01 0.351E-02 0.102E-01 0.336E-02 0.158E-01 0.336E-02 0.158E-01 0.351E-02 0.102E-01 0.336E-02 0.158E-01
17.500 0.114E-01 0.634E-01 0.252E-02 0.965E-02 0.213E-02 0.147E-01 0.213E-02 0.147E-01 0.252E-02 0.965E-02 0.213E-02 0.147E-01
17.600 0.112E-01 0.521E-01 0.230E-02 0.829E-02 0.221E-02 0.119E-01 0.221E-02 0.119E-01 0.230E-02 0.829E-02 0.221E-02 0.119E-01
17.700 0.147E-01 0.336E-01 0.269E-02 0.579E-02 0.310E-02 0.735E-02 0.310E-02 0.735E-02 0.269E-02 0.579E-02 0.310E-02 0.735E-02
17.600 0.112E-01 0.521E-01 0.230E-02 0.829E-02 0.221E-02 0.118E-01 0.221E-02 0.118E-01 0.230E-02 0.829E-02 0.221E-02 0.118E-01
17.700 0.147E-01 0.336E-01 0.269E-02 0.578E-02 0.310E-02 0.734E-02 0.310E-02 0.734E-02 0.269E-02 0.578E-02 0.310E-02 0.734E-02
17.800 0.181E-01 0.171E-01 0.311E-02 0.336E-02 0.397E-02 0.346E-02 0.397E-02 0.346E-02 0.311E-02 0.336E-02 0.397E-02 0.346E-02
17.900 0.212E-01 0.117E-01 0.343E-02 0.243E-02 0.477E-02 0.230E-02 0.477E-02 0.230E-02 0.343E-02 0.243E-02 0.477E-02 0.230E-02
18.000 0.266E-01 0.171E-01 0.408E-02 0.304E-02 0.614E-02 0.368E-02 0.614E-02 0.368E-02 0.408E-02 0.304E-02 0.614E-02 0.368E-02
18.100 0.337E-01 0.245E-01 0.499E-02 0.388E-02 0.791E-02 0.556E-02 0.791E-02 0.556E-02 0.499E-02 0.388E-02 0.791E-02 0.556E-02
18.100 0.337E-01 0.245E-01 0.499E-02 0.388E-02 0.791E-02 0.557E-02 0.791E-02 0.557E-02 0.499E-02 0.388E-02 0.791E-02 0.557E-02
18.200 0.359E-01 0.267E-01 0.521E-02 0.394E-02 0.850E-02 0.628E-02 0.850E-02 0.628E-02 0.521E-02 0.394E-02 0.850E-02 0.628E-02
18.300 0.289E-01 0.261E-01 0.413E-02 0.368E-02 0.687E-02 0.626E-02 0.687E-02 0.626E-02 0.413E-02 0.368E-02 0.687E-02 0.626E-02
18.400 0.182E-01 0.296E-01 0.259E-02 0.417E-02 0.434E-02 0.708E-02 0.434E-02 0.708E-02 0.259E-02 0.417E-02 0.434E-02 0.708E-02
18.400 0.182E-01 0.296E-01 0.259E-02 0.417E-02 0.433E-02 0.708E-02 0.433E-02 0.708E-02 0.259E-02 0.417E-02 0.433E-02 0.708E-02
18.500 0.144E-01 0.367E-01 0.216E-02 0.529E-02 0.336E-02 0.871E-02 0.336E-02 0.871E-02 0.216E-02 0.529E-02 0.336E-02 0.871E-02
18.600 0.192E-01 0.386E-01 0.306E-02 0.561E-02 0.436E-02 0.914E-02 0.436E-02 0.914E-02 0.306E-02 0.561E-02 0.436E-02 0.914E-02
18.700 0.234E-01 0.313E-01 0.381E-02 0.455E-02 0.526E-02 0.739E-02 0.526E-02 0.739E-02 0.381E-02 0.455E-02 0.526E-02 0.739E-02
18.800 0.201E-01 0.235E-01 0.326E-02 0.348E-02 0.451E-02 0.552E-02 0.451E-02 0.552E-02 0.326E-02 0.348E-02 0.451E-02 0.552E-02
18.700 0.234E-01 0.312E-01 0.381E-02 0.455E-02 0.526E-02 0.738E-02 0.526E-02 0.738E-02 0.381E-02 0.455E-02 0.526E-02 0.738E-02
18.800 0.200E-01 0.235E-01 0.326E-02 0.348E-02 0.451E-02 0.552E-02 0.451E-02 0.552E-02 0.326E-02 0.348E-02 0.451E-02 0.552E-02
18.900 0.125E-01 0.249E-01 0.195E-02 0.381E-02 0.286E-02 0.576E-02 0.286E-02 0.576E-02 0.195E-02 0.381E-02 0.286E-02 0.576E-02
19.000 0.691E-02 0.305E-01 0.974E-03 0.471E-02 0.166E-02 0.704E-02 0.166E-02 0.704E-02 0.974E-03 0.471E-02 0.166E-02 0.704E-02
19.100 0.479E-02 0.290E-01 0.634E-03 0.443E-02 0.117E-02 0.671E-02 0.117E-02 0.671E-02 0.634E-03 0.443E-02 0.117E-02 0.671E-02
19.000 0.691E-02 0.305E-01 0.973E-03 0.471E-02 0.165E-02 0.704E-02 0.165E-02 0.704E-02 0.973E-03 0.471E-02 0.165E-02 0.704E-02
19.100 0.479E-02 0.290E-01 0.634E-03 0.442E-02 0.117E-02 0.671E-02 0.117E-02 0.671E-02 0.634E-03 0.442E-02 0.117E-02 0.671E-02
19.200 0.538E-02 0.193E-01 0.756E-03 0.287E-02 0.129E-02 0.452E-02 0.129E-02 0.452E-02 0.756E-03 0.287E-02 0.129E-02 0.452E-02
19.300 0.918E-02 0.983E-02 0.133E-02 0.138E-02 0.218E-02 0.235E-02 0.218E-02 0.235E-02 0.133E-02 0.138E-02 0.218E-02 0.235E-02
19.300 0.919E-02 0.982E-02 0.133E-02 0.138E-02 0.218E-02 0.235E-02 0.218E-02 0.235E-02 0.133E-02 0.138E-02 0.218E-02 0.235E-02
19.400 0.148E-01 0.582E-02 0.213E-02 0.761E-03 0.350E-02 0.143E-02 0.350E-02 0.143E-02 0.213E-02 0.761E-03 0.350E-02 0.143E-02
19.500 0.174E-01 0.754E-02 0.252E-02 0.957E-03 0.413E-02 0.187E-02 0.413E-02 0.187E-02 0.252E-02 0.957E-03 0.413E-02 0.187E-02
19.600 0.146E-01 0.141E-01 0.214E-02 0.178E-02 0.343E-02 0.352E-02 0.343E-02 0.352E-02 0.214E-02 0.178E-02 0.343E-02 0.352E-02
19.700 0.857E-02 0.217E-01 0.127E-02 0.275E-02 0.201E-02 0.541E-02 0.201E-02 0.541E-02 0.127E-02 0.275E-02 0.201E-02 0.541E-02
19.800 0.337E-02 0.238E-01 0.476E-03 0.305E-02 0.806E-03 0.590E-02 0.806E-03 0.590E-02 0.476E-03 0.305E-02 0.806E-03 0.590E-02
19.900 0.498E-03 0.181E-01 0.318E-04 0.238E-02 0.145E-03 0.445E-02 0.145E-03 0.445E-02 0.318E-04 0.238E-02 0.145E-03 0.445E-02
20.000 -0.648E-03 0.935E-02 -0.123E-03 0.127E-02 -0.134E-03 0.227E-02 -0.134E-03 0.227E-02 -0.123E-03 0.127E-02 -0.134E-03 0.227E-02
20.100 -0.789E-03 0.275E-02 -0.127E-03 0.383E-03 -0.178E-03 0.660E-03 -0.178E-03 0.660E-03 -0.127E-03 0.383E-03 -0.178E-03 0.660E-03
20.200 0.235E-03 -0.387E-03 -0.765E-05 -0.496E-04 0.833E-04 -0.959E-04 0.833E-04 -0.959E-04 -0.765E-05 -0.496E-04 0.833E-04 -0.959E-04
19.500 0.174E-01 0.754E-02 0.252E-02 0.958E-03 0.413E-02 0.187E-02 0.413E-02 0.187E-02 0.252E-02 0.958E-03 0.413E-02 0.187E-02
19.600 0.146E-01 0.141E-01 0.213E-02 0.178E-02 0.343E-02 0.352E-02 0.343E-02 0.352E-02 0.213E-02 0.178E-02 0.343E-02 0.352E-02
19.700 0.856E-02 0.217E-01 0.127E-02 0.275E-02 0.201E-02 0.541E-02 0.201E-02 0.541E-02 0.127E-02 0.275E-02 0.201E-02 0.541E-02
19.800 0.337E-02 0.238E-01 0.476E-03 0.305E-02 0.806E-03 0.589E-02 0.806E-03 0.589E-02 0.476E-03 0.305E-02 0.806E-03 0.589E-02
19.900 0.497E-03 0.181E-01 0.316E-04 0.238E-02 0.144E-03 0.445E-02 0.144E-03 0.445E-02 0.316E-04 0.238E-02 0.144E-03 0.445E-02
20.000 -0.648E-03 0.934E-02 -0.123E-03 0.126E-02 -0.134E-03 0.227E-02 -0.134E-03 0.227E-02 -0.123E-03 0.126E-02 -0.134E-03 0.227E-02
20.100 -0.789E-03 0.274E-02 -0.127E-03 0.383E-03 -0.178E-03 0.659E-03 -0.178E-03 0.659E-03 -0.127E-03 0.383E-03 -0.178E-03 0.659E-03
20.200 0.236E-03 -0.388E-03 -0.748E-05 -0.498E-04 0.837E-04 -0.961E-04 0.837E-04 -0.961E-04 -0.748E-05 -0.498E-04 0.837E-04 -0.961E-04
20.300 0.301E-02 -0.131E-02 0.320E-03 -0.176E-03 0.790E-03 -0.318E-03 0.790E-03 -0.318E-03 0.320E-03 -0.176E-03 0.790E-03 -0.318E-03
20.400 0.701E-02 -0.101E-02 0.843E-03 -0.146E-03 0.178E-02 -0.240E-03 0.178E-02 -0.240E-03 0.843E-03 -0.146E-03 0.178E-02 -0.240E-03
20.500 0.991E-02 0.948E-03 0.129E-02 0.825E-04 0.244E-02 0.261E-03 0.244E-02 0.261E-03 0.129E-02 0.825E-04 0.244E-02 0.261E-03
20.400 0.702E-02 -0.101E-02 0.843E-03 -0.146E-03 0.178E-02 -0.240E-03 0.178E-02 -0.240E-03 0.843E-03 -0.146E-03 0.178E-02 -0.240E-03
20.500 0.991E-02 0.951E-03 0.129E-02 0.828E-04 0.244E-02 0.262E-03 0.244E-02 0.262E-03 0.129E-02 0.828E-04 0.244E-02 0.262E-03
20.600 0.949E-02 0.537E-02 0.132E-02 0.636E-03 0.228E-02 0.137E-02 0.228E-02 0.137E-02 0.132E-02 0.636E-03 0.228E-02 0.137E-02
20.700 0.632E-02 0.109E-01 0.932E-03 0.139E-02 0.149E-02 0.271E-02 0.149E-02 0.271E-02 0.932E-03 0.139E-02 0.149E-02 0.271E-02
20.800 0.331E-02 0.138E-01 0.478E-03 0.184E-02 0.783E-03 0.338E-02 0.783E-03 0.338E-02 0.478E-03 0.184E-02 0.783E-03 0.338E-02
20.700 0.632E-02 0.109E-01 0.931E-03 0.139E-02 0.148E-02 0.271E-02 0.148E-02 0.271E-02 0.931E-03 0.139E-02 0.148E-02 0.271E-02
20.800 0.330E-02 0.138E-01 0.478E-03 0.184E-02 0.783E-03 0.338E-02 0.783E-03 0.338E-02 0.478E-03 0.184E-02 0.783E-03 0.338E-02
20.900 0.239E-02 0.118E-01 0.268E-03 0.163E-02 0.617E-03 0.284E-02 0.617E-03 0.284E-02 0.268E-03 0.163E-02 0.617E-03 0.284E-02
21.000 0.268E-02 0.699E-02 0.251E-03 0.972E-03 0.724E-03 0.168E-02 0.724E-03 0.168E-02 0.251E-03 0.972E-03 0.724E-03 0.168E-02
21.100 0.229E-02 0.371E-02 0.220E-03 0.438E-03 0.615E-03 0.945E-03 0.615E-03 0.945E-03 0.220E-03 0.438E-03 0.615E-03 0.945E-03
21.000 0.268E-02 0.698E-02 0.251E-03 0.971E-03 0.724E-03 0.168E-02 0.724E-03 0.168E-02 0.251E-03 0.971E-03 0.724E-03 0.168E-02
21.100 0.228E-02 0.371E-02 0.220E-03 0.438E-03 0.615E-03 0.945E-03 0.615E-03 0.945E-03 0.220E-03 0.438E-03 0.615E-03 0.945E-03
21.200 0.105E-02 0.331E-02 0.130E-03 0.287E-03 0.264E-03 0.913E-03 0.264E-03 0.913E-03 0.130E-03 0.287E-03 0.264E-03 0.913E-03
21.300 0.750E-03 0.358E-02 0.114E-03 0.304E-03 0.174E-03 0.992E-03 0.174E-03 0.992E-03 0.114E-03 0.304E-03 0.174E-03 0.992E-03
21.400 0.310E-02 0.262E-02 0.248E-03 0.249E-03 0.868E-03 0.706E-03 0.868E-03 0.706E-03 0.248E-03 0.249E-03 0.868E-03 0.706E-03
21.500 0.792E-02 0.127E-02 0.411E-03 0.168E-03 0.237E-02 0.310E-03 0.237E-02 0.310E-03 0.411E-03 0.168E-03 0.237E-02 0.310E-03
21.600 0.129E-01 0.157E-02 0.427E-03 0.233E-03 0.400E-02 0.368E-03 0.400E-02 0.368E-03 0.427E-03 0.233E-03 0.400E-02 0.368E-03
21.700 0.152E-01 0.414E-02 0.275E-03 0.427E-03 0.488E-02 0.110E-02 0.488E-02 0.110E-02 0.275E-03 0.427E-03 0.488E-02 0.110E-02
21.800 0.143E-01 0.790E-02 0.964E-04 0.536E-03 0.472E-02 0.228E-02 0.472E-02 0.228E-02 0.964E-04 0.536E-03 0.472E-02 0.228E-02
21.900 0.124E-01 0.116E-01 0.691E-05 0.424E-03 0.412E-02 0.357E-02 0.412E-02 0.357E-02 0.691E-05 0.424E-03 0.412E-02 0.357E-02
22.000 0.114E-01 0.144E-01 0.287E-05 0.196E-03 0.381E-02 0.468E-02 0.381E-02 0.468E-02 0.287E-05 0.196E-03 0.381E-02 0.468E-02
22.100 0.121E-01 0.161E-01 0.330E-04 0.318E-04 0.401E-02 0.533E-02 0.401E-02 0.533E-02 0.330E-04 0.318E-04 0.401E-02 0.533E-02
21.300 0.751E-03 0.358E-02 0.114E-03 0.304E-03 0.174E-03 0.992E-03 0.174E-03 0.992E-03 0.114E-03 0.304E-03 0.174E-03 0.992E-03
21.400 0.310E-02 0.262E-02 0.248E-03 0.249E-03 0.869E-03 0.706E-03 0.869E-03 0.706E-03 0.248E-03 0.249E-03 0.869E-03 0.706E-03
21.500 0.792E-02 0.127E-02 0.411E-03 0.168E-03 0.237E-02 0.309E-03 0.237E-02 0.309E-03 0.411E-03 0.168E-03 0.237E-02 0.309E-03
21.600 0.129E-01 0.157E-02 0.427E-03 0.233E-03 0.401E-02 0.368E-03 0.401E-02 0.368E-03 0.427E-03 0.233E-03 0.401E-02 0.368E-03
21.700 0.152E-01 0.415E-02 0.275E-03 0.427E-03 0.488E-02 0.110E-02 0.488E-02 0.110E-02 0.275E-03 0.427E-03 0.488E-02 0.110E-02
21.800 0.143E-01 0.790E-02 0.963E-04 0.536E-03 0.472E-02 0.228E-02 0.472E-02 0.228E-02 0.963E-04 0.536E-03 0.472E-02 0.228E-02
21.900 0.124E-01 0.116E-01 0.688E-05 0.424E-03 0.412E-02 0.357E-02 0.412E-02 0.357E-02 0.688E-05 0.424E-03 0.412E-02 0.357E-02
22.000 0.114E-01 0.144E-01 0.289E-05 0.196E-03 0.381E-02 0.468E-02 0.381E-02 0.468E-02 0.289E-05 0.196E-03 0.381E-02 0.468E-02
22.100 0.121E-01 0.161E-01 0.331E-04 0.317E-04 0.401E-02 0.533E-02 0.401E-02 0.533E-02 0.331E-04 0.317E-04 0.401E-02 0.533E-02
22.200 0.137E-01 0.164E-01 0.676E-04 -0.143E-04 0.451E-02 0.549E-02 0.451E-02 0.549E-02 0.676E-04 -0.143E-04 0.451E-02 0.549E-02
22.300 0.145E-01 0.163E-01 0.908E-04 0.670E-05 0.477E-02 0.542E-02 0.477E-02 0.542E-02 0.908E-04 0.670E-05 0.477E-02 0.542E-02
22.400 0.127E-01 0.165E-01 0.882E-04 0.447E-04 0.418E-02 0.547E-02 0.418E-02 0.547E-02 0.882E-04 0.447E-04 0.418E-02 0.547E-02
22.500 0.916E-02 0.173E-01 0.676E-04 0.816E-04 0.301E-02 0.571E-02 0.301E-02 0.571E-02 0.676E-04 0.816E-04 0.301E-02 0.571E-02
22.300 0.145E-01 0.163E-01 0.908E-04 0.673E-05 0.477E-02 0.542E-02 0.477E-02 0.542E-02 0.908E-04 0.673E-05 0.477E-02 0.542E-02
22.400 0.127E-01 0.165E-01 0.882E-04 0.448E-04 0.418E-02 0.546E-02 0.418E-02 0.546E-02 0.882E-04 0.448E-04 0.418E-02 0.546E-02
22.500 0.915E-02 0.173E-01 0.676E-04 0.817E-04 0.301E-02 0.571E-02 0.301E-02 0.571E-02 0.676E-04 0.817E-04 0.301E-02 0.571E-02
22.600 0.658E-02 0.174E-01 0.607E-04 0.103E-03 0.215E-02 0.574E-02 0.215E-02 0.574E-02 0.607E-04 0.103E-03 0.215E-02 0.574E-02
22.700 0.603E-02 0.154E-01 0.802E-04 0.966E-04 0.196E-02 0.505E-02 0.196E-02 0.505E-02 0.802E-04 0.966E-04 0.196E-02 0.505E-02
22.800 0.610E-02 0.119E-01 0.983E-04 0.781E-04 0.197E-02 0.390E-02 0.197E-02 0.390E-02 0.983E-04 0.781E-04 0.197E-02 0.390E-02
22.700 0.603E-02 0.153E-01 0.802E-04 0.965E-04 0.196E-02 0.505E-02 0.196E-02 0.505E-02 0.802E-04 0.965E-04 0.196E-02 0.505E-02
22.800 0.610E-02 0.119E-01 0.983E-04 0.780E-04 0.197E-02 0.390E-02 0.197E-02 0.390E-02 0.983E-04 0.780E-04 0.197E-02 0.390E-02
22.900 0.595E-02 0.945E-02 0.905E-04 0.803E-04 0.192E-02 0.310E-02 0.192E-02 0.310E-02 0.905E-04 0.803E-04 0.192E-02 0.310E-02
23.000 0.610E-02 0.865E-02 0.725E-04 0.102E-03 0.199E-02 0.281E-02 0.199E-02 0.281E-02 0.725E-04 0.102E-03 0.199E-02 0.281E-02
23.000 0.610E-02 0.864E-02 0.725E-04 0.102E-03 0.199E-02 0.281E-02 0.199E-02 0.281E-02 0.725E-04 0.102E-03 0.199E-02 0.281E-02
23.100 0.642E-02 0.796E-02 0.718E-04 0.111E-03 0.209E-02 0.258E-02 0.209E-02 0.258E-02 0.718E-04 0.111E-03 0.209E-02 0.258E-02
23.200 0.616E-02 0.733E-02 0.836E-04 0.103E-03 0.200E-02 0.237E-02 0.200E-02 0.237E-02 0.836E-04 0.103E-03 0.200E-02 0.237E-02
23.300 0.566E-02 0.782E-02 0.807E-04 0.111E-03 0.183E-02 0.253E-02 0.183E-02 0.253E-02 0.807E-04 0.111E-03 0.183E-02 0.253E-02
23.400 0.563E-02 0.870E-02 0.523E-04 0.137E-03 0.184E-02 0.281E-02 0.184E-02 0.281E-02 0.523E-04 0.137E-03 0.184E-02 0.281E-02
23.400 0.563E-02 0.870E-02 0.522E-04 0.137E-03 0.184E-02 0.281E-02 0.184E-02 0.281E-02 0.522E-04 0.137E-03 0.184E-02 0.281E-02
23.500 0.550E-02 0.836E-02 0.163E-04 0.140E-03 0.182E-02 0.269E-02 0.182E-02 0.269E-02 0.163E-04 0.140E-03 0.182E-02 0.269E-02
23.600 0.438E-02 0.719E-02 0.113E-05 0.969E-04 0.146E-02 0.233E-02 0.146E-02 0.233E-02 0.113E-05 0.969E-04 0.146E-02 0.233E-02
23.700 0.301E-02 0.654E-02 0.258E-04 0.354E-04 0.987E-03 0.216E-02 0.987E-03 0.216E-02 0.258E-04 0.354E-04 0.987E-03 0.216E-02
23.800 0.287E-02 0.622E-02 0.847E-04 0.229E-05 0.899E-03 0.207E-02 0.899E-03 0.207E-02 0.847E-04 0.229E-05 0.899E-03 0.207E-02
23.700 0.301E-02 0.654E-02 0.259E-04 0.354E-04 0.987E-03 0.216E-02 0.987E-03 0.216E-02 0.259E-04 0.354E-04 0.987E-03 0.216E-02
23.800 0.287E-02 0.622E-02 0.848E-04 0.228E-05 0.899E-03 0.207E-02 0.899E-03 0.207E-02 0.848E-04 0.228E-05 0.899E-03 0.207E-02
23.900 0.378E-02 0.555E-02 0.137E-03 0.259E-04 0.117E-02 0.183E-02 0.117E-02 0.183E-02 0.137E-03 0.259E-04 0.117E-02 0.183E-02
24.000 0.428E-02 0.513E-02 0.136E-03 0.998E-04 0.134E-02 0.164E-02 0.134E-02 0.164E-02 0.136E-03 0.998E-04 0.134E-02 0.164E-02
24.100 0.402E-02 0.549E-02 0.861E-04 0.173E-03 0.128E-02 0.172E-02 0.128E-02 0.172E-02 0.861E-04 0.173E-03 0.128E-02 0.172E-02
24.200 0.388E-02 0.558E-02 0.336E-04 0.181E-03 0.127E-02 0.174E-02 0.127E-02 0.174E-02 0.336E-04 0.181E-03 0.127E-02 0.174E-02
24.300 0.398E-02 0.477E-02 0.894E-05 0.120E-03 0.132E-02 0.151E-02 0.132E-02 0.151E-02 0.894E-05 0.120E-03 0.132E-02 0.151E-02
24.400 0.339E-02 0.426E-02 0.408E-05 0.476E-04 0.113E-02 0.139E-02 0.113E-02 0.139E-02 0.408E-05 0.476E-04 0.113E-02 0.139E-02
24.500 0.209E-02 0.473E-02 0.227E-05 0.118E-04 0.696E-03 0.157E-02 0.696E-03 0.157E-02 0.227E-05 0.118E-04 0.696E-03 0.157E-02
24.600 0.128E-02 0.488E-02 -0.480E-06 0.651E-05 0.428E-03 0.162E-02 0.428E-03 0.162E-02 -0.480E-06 0.651E-05 0.428E-03 0.162E-02
24.700 0.162E-02 0.363E-02 -0.564E-05 0.685E-05 0.543E-03 0.121E-02 0.543E-03 0.121E-02 -0.564E-05 0.685E-05 0.543E-03 0.121E-02
24.100 0.402E-02 0.549E-02 0.860E-04 0.173E-03 0.128E-02 0.172E-02 0.128E-02 0.172E-02 0.860E-04 0.173E-03 0.128E-02 0.172E-02
24.200 0.388E-02 0.558E-02 0.335E-04 0.181E-03 0.127E-02 0.174E-02 0.127E-02 0.174E-02 0.335E-04 0.181E-03 0.127E-02 0.174E-02
24.300 0.398E-02 0.477E-02 0.893E-05 0.120E-03 0.132E-02 0.151E-02 0.132E-02 0.151E-02 0.893E-05 0.120E-03 0.132E-02 0.151E-02
24.400 0.339E-02 0.426E-02 0.408E-05 0.475E-04 0.113E-02 0.139E-02 0.113E-02 0.139E-02 0.408E-05 0.475E-04 0.113E-02 0.139E-02
24.500 0.209E-02 0.473E-02 0.227E-05 0.118E-04 0.695E-03 0.157E-02 0.695E-03 0.157E-02 0.227E-05 0.118E-04 0.695E-03 0.157E-02
24.600 0.128E-02 0.488E-02 -0.485E-06 0.651E-05 0.428E-03 0.162E-02 0.428E-03 0.162E-02 -0.485E-06 0.651E-05 0.428E-03 0.162E-02
24.700 0.162E-02 0.363E-02 -0.565E-05 0.684E-05 0.543E-03 0.121E-02 0.543E-03 0.121E-02 -0.565E-05 0.684E-05 0.543E-03 0.121E-02
24.800 0.233E-02 0.211E-02 -0.206E-04 0.612E-05 0.789E-03 0.698E-03 0.789E-03 0.698E-03 -0.206E-04 0.612E-05 0.789E-03 0.698E-03
24.900 0.245E-02 0.196E-02 -0.257E-04 0.861E-05 0.835E-03 0.648E-03 0.835E-03 0.648E-03 -0.257E-04 0.861E-05 0.835E-03 0.648E-03
25.000 0.225E-02 0.293E-02 0.763E-04 0.507E-05 0.700E-03 0.974E-03 0.700E-03 0.974E-03 0.763E-04 0.507E-05 0.700E-03 0.974E-03
25.100 0.268E-02 0.345E-02 0.399E-03 -0.167E-04 0.628E-03 0.116E-02 0.628E-03 0.116E-02 0.399E-03 -0.167E-04 0.628E-03 0.116E-02
24.900 0.245E-02 0.196E-02 -0.257E-04 0.860E-05 0.835E-03 0.648E-03 0.835E-03 0.648E-03 -0.257E-04 0.860E-05 0.835E-03 0.648E-03
25.000 0.225E-02 0.293E-02 0.765E-04 0.505E-05 0.700E-03 0.974E-03 0.700E-03 0.974E-03 0.765E-04 0.505E-05 0.700E-03 0.974E-03
25.100 0.268E-02 0.345E-02 0.400E-03 -0.168E-04 0.628E-03 0.116E-02 0.628E-03 0.116E-02 0.400E-03 -0.168E-04 0.628E-03 0.116E-02

124
examples/example08/reference/ni.pdos_tot
View File

@ -5,7 +5,7 @@
5.300 -0.137E-03 -0.111E-03 -0.137E-03 -0.110E-03
5.400 -0.221E-03 -0.199E-03 -0.221E-03 -0.199E-03
5.500 -0.248E-03 -0.250E-03 -0.248E-03 -0.250E-03
5.600 -0.837E-04 -0.177E-03 -0.836E-04 -0.176E-03
5.600 -0.836E-04 -0.177E-03 -0.835E-04 -0.177E-03
5.700 0.102E-02 0.490E-03 0.102E-02 0.489E-03
5.800 0.492E-02 0.332E-02 0.491E-02 0.332E-02
5.900 0.126E-01 0.998E-02 0.126E-01 0.997E-02
@ -19,16 +19,16 @@
6.700 0.522E-01 0.480E-01 0.521E-01 0.479E-01
6.800 0.564E-01 0.568E-01 0.563E-01 0.567E-01
6.900 0.433E-01 0.492E-01 0.433E-01 0.491E-01
7.000 0.216E-01 0.285E-01 0.215E-01 0.284E-01
7.000 0.215E-01 0.285E-01 0.215E-01 0.284E-01
7.100 0.746E-02 0.104E-01 0.745E-02 0.104E-01
7.200 0.103E-01 0.696E-02 0.103E-01 0.695E-02
7.300 0.305E-01 0.213E-01 0.304E-01 0.212E-01
7.300 0.305E-01 0.213E-01 0.305E-01 0.212E-01
7.400 0.598E-01 0.490E-01 0.598E-01 0.489E-01
7.500 0.793E-01 0.746E-01 0.792E-01 0.745E-01
7.600 0.749E-01 0.790E-01 0.748E-01 0.789E-01
7.700 0.572E-01 0.628E-01 0.571E-01 0.627E-01
7.800 0.484E-01 0.479E-01 0.483E-01 0.478E-01
7.900 0.552E-01 0.494E-01 0.551E-01 0.493E-01
7.900 0.552E-01 0.494E-01 0.552E-01 0.493E-01
8.000 0.660E-01 0.611E-01 0.659E-01 0.610E-01
8.100 0.659E-01 0.680E-01 0.657E-01 0.679E-01
8.200 0.486E-01 0.590E-01 0.485E-01 0.589E-01
@ -45,15 +45,15 @@
9.300 0.857E-01 0.976E-01 0.855E-01 0.972E-01
9.400 0.566E-01 0.857E-01 0.564E-01 0.854E-01
9.500 0.494E-01 0.589E-01 0.492E-01 0.587E-01
9.600 0.898E-01 0.442E-01 0.894E-01 0.440E-01
9.600 0.899E-01 0.442E-01 0.895E-01 0.440E-01
9.700 0.168E+00 0.634E-01 0.167E+00 0.631E-01
9.800 0.244E+00 0.115E+00 0.242E+00 0.115E+00
9.800 0.244E+00 0.115E+00 0.243E+00 0.115E+00
9.900 0.287E+00 0.177E+00 0.285E+00 0.176E+00
10.000 0.311E+00 0.220E+00 0.309E+00 0.219E+00
10.100 0.347E+00 0.233E+00 0.345E+00 0.232E+00
10.200 0.394E+00 0.226E+00 0.392E+00 0.224E+00
10.300 0.429E+00 0.223E+00 0.427E+00 0.222E+00
10.400 0.453E+00 0.248E+00 0.451E+00 0.246E+00
10.400 0.453E+00 0.248E+00 0.451E+00 0.247E+00
10.500 0.493E+00 0.297E+00 0.490E+00 0.295E+00
10.600 0.565E+00 0.345E+00 0.561E+00 0.343E+00
10.700 0.657E+00 0.385E+00 0.652E+00 0.382E+00
@ -62,113 +62,113 @@
11.000 0.865E+00 0.591E+00 0.858E+00 0.584E+00
11.100 0.867E+00 0.549E+00 0.860E+00 0.543E+00
11.200 0.865E+00 0.497E+00 0.856E+00 0.491E+00
11.300 0.872E+00 0.549E+00 0.862E+00 0.543E+00
11.300 0.872E+00 0.550E+00 0.862E+00 0.543E+00
11.400 0.858E+00 0.688E+00 0.847E+00 0.680E+00
11.500 0.804E+00 0.793E+00 0.792E+00 0.783E+00
11.500 0.803E+00 0.793E+00 0.792E+00 0.783E+00
11.600 0.737E+00 0.815E+00 0.726E+00 0.804E+00
11.700 0.714E+00 0.814E+00 0.702E+00 0.800E+00
11.700 0.714E+00 0.814E+00 0.702E+00 0.801E+00
11.800 0.760E+00 0.825E+00 0.748E+00 0.810E+00
11.900 0.837E+00 0.810E+00 0.825E+00 0.795E+00
12.000 0.892E+00 0.752E+00 0.880E+00 0.737E+00
12.100 0.933E+00 0.701E+00 0.922E+00 0.686E+00
12.200 0.994E+00 0.699E+00 0.981E+00 0.683E+00
12.200 0.994E+00 0.699E+00 0.981E+00 0.684E+00
12.300 0.106E+01 0.729E+00 0.104E+01 0.713E+00
12.400 0.110E+01 0.760E+00 0.108E+01 0.743E+00
12.500 0.114E+01 0.792E+00 0.112E+01 0.776E+00
12.600 0.124E+01 0.851E+00 0.122E+01 0.834E+00
12.700 0.140E+01 0.939E+00 0.138E+01 0.920E+00
12.700 0.140E+01 0.940E+00 0.138E+01 0.920E+00
12.800 0.155E+01 0.102E+01 0.153E+01 0.994E+00
12.900 0.159E+01 0.105E+01 0.157E+01 0.103E+01
13.000 0.146E+01 0.108E+01 0.144E+01 0.106E+01
13.100 0.119E+01 0.115E+01 0.118E+01 0.112E+01
13.200 0.924E+00 0.123E+01 0.917E+00 0.120E+01
13.300 0.772E+00 0.131E+01 0.766E+00 0.128E+01
13.400 0.780E+00 0.138E+01 0.770E+00 0.135E+01
13.500 0.914E+00 0.140E+01 0.899E+00 0.138E+01
13.400 0.780E+00 0.138E+01 0.771E+00 0.135E+01
13.500 0.915E+00 0.140E+01 0.899E+00 0.138E+01
13.600 0.110E+01 0.130E+01 0.109E+01 0.129E+01
13.700 0.126E+01 0.111E+01 0.124E+01 0.110E+01
13.800 0.128E+01 0.939E+00 0.127E+01 0.923E+00
13.800 0.128E+01 0.938E+00 0.127E+01 0.923E+00
13.900 0.118E+01 0.867E+00 0.117E+01 0.843E+00
14.000 0.109E+01 0.873E+00 0.108E+01 0.842E+00
14.100 0.111E+01 0.914E+00 0.111E+01 0.887E+00
14.200 0.120E+01 0.102E+01 0.119E+01 0.100E+01
14.200 0.120E+01 0.102E+01 0.119E+01 0.101E+01
14.300 0.124E+01 0.119E+01 0.124E+01 0.118E+01
14.400 0.131E+01 0.127E+01 0.131E+01 0.126E+01
14.500 0.152E+01 0.116E+01 0.152E+01 0.116E+01
14.600 0.176E+01 0.969E+00 0.176E+01 0.967E+00
14.600 0.177E+01 0.969E+00 0.176E+01 0.966E+00
14.700 0.175E+01 0.912E+00 0.175E+01 0.908E+00
14.800 0.137E+01 0.103E+01 0.136E+01 0.102E+01
14.900 0.800E+00 0.115E+01 0.791E+00 0.114E+01
15.000 0.362E+00 0.117E+01 0.351E+00 0.116E+01
14.800 0.136E+01 0.103E+01 0.136E+01 0.102E+01
14.900 0.799E+00 0.115E+01 0.790E+00 0.114E+01
15.000 0.361E+00 0.117E+01 0.350E+00 0.116E+01
15.100 0.189E+00 0.119E+01 0.180E+00 0.118E+01
15.200 0.211E+00 0.135E+01 0.204E+00 0.134E+01
15.300 0.267E+00 0.156E+01 0.262E+00 0.156E+01
15.400 0.252E+00 0.159E+01 0.249E+00 0.158E+01
15.300 0.267E+00 0.156E+01 0.263E+00 0.156E+01
15.400 0.252E+00 0.158E+01 0.249E+00 0.158E+01
15.500 0.177E+00 0.131E+01 0.174E+00 0.131E+01
15.600 0.116E+00 0.884E+00 0.112E+00 0.880E+00
15.700 0.103E+00 0.519E+00 0.946E-01 0.514E+00
15.800 0.110E+00 0.338E+00 0.938E-01 0.335E+00
15.600 0.116E+00 0.883E+00 0.111E+00 0.879E+00
15.700 0.103E+00 0.518E+00 0.946E-01 0.514E+00
15.800 0.110E+00 0.338E+00 0.938E-01 0.334E+00
15.900 0.976E-01 0.294E+00 0.743E-01 0.290E+00
16.000 0.732E-01 0.269E+00 0.437E-01 0.265E+00
16.000 0.732E-01 0.269E+00 0.437E-01 0.264E+00
16.100 0.703E-01 0.219E+00 0.369E-01 0.211E+00
16.200 0.109E+00 0.170E+00 0.748E-01 0.154E+00
16.300 0.173E+00 0.138E+00 0.141E+00 0.111E+00
16.300 0.173E+00 0.137E+00 0.141E+00 0.111E+00
16.400 0.217E+00 0.104E+00 0.190E+00 0.720E-01
16.500 0.211E+00 0.666E-01 0.192E+00 0.377E-01
16.500 0.211E+00 0.666E-01 0.191E+00 0.377E-01
16.600 0.173E+00 0.514E-01 0.161E+00 0.303E-01
16.700 0.140E+00 0.818E-01 0.131E+00 0.646E-01
16.700 0.140E+00 0.819E-01 0.131E+00 0.647E-01
16.800 0.124E+00 0.143E+00 0.114E+00 0.124E+00
16.900 0.121E+00 0.191E+00 0.108E+00 0.172E+00
17.000 0.128E+00 0.202E+00 0.110E+00 0.186E+00
17.100 0.139E+00 0.188E+00 0.111E+00 0.176E+00
17.200 0.137E+00 0.171E+00 0.983E-01 0.159E+00
17.300 0.119E+00 0.165E+00 0.718E-01 0.149E+00
17.400 0.915E-01 0.174E+00 0.429E-01 0.147E+00
17.300 0.119E+00 0.165E+00 0.717E-01 0.149E+00
17.400 0.915E-01 0.174E+00 0.428E-01 0.147E+00
17.500 0.688E-01 0.182E+00 0.243E-01 0.142E+00
17.600 0.649E-01 0.167E+00 0.231E-01 0.116E+00
17.700 0.809E-01 0.123E+00 0.359E-01 0.704E-01
17.800 0.104E+00 0.776E-01 0.534E-01 0.306E-01
17.700 0.809E-01 0.123E+00 0.359E-01 0.703E-01
17.800 0.104E+00 0.775E-01 0.534E-01 0.306E-01
17.900 0.128E+00 0.663E-01 0.727E-01 0.198E-01
18.000 0.157E+00 0.914E-01 0.972E-01 0.369E-01
18.100 0.183E+00 0.120E+00 0.121E+00 0.603E-01
18.100 0.183E+00 0.120E+00 0.121E+00 0.604E-01
18.200 0.182E+00 0.123E+00 0.125E+00 0.715E-01
18.300 0.139E+00 0.112E+00 0.993E-01 0.743E-01
18.400 0.880E-01 0.120E+00 0.635E-01 0.856E-01
18.300 0.139E+00 0.112E+00 0.992E-01 0.743E-01
18.400 0.879E-01 0.120E+00 0.635E-01 0.856E-01
18.500 0.817E-01 0.146E+00 0.520E-01 0.105E+00
18.600 0.125E+00 0.153E+00 0.677E-01 0.111E+00
18.700 0.162E+00 0.125E+00 0.789E-01 0.903E-01
18.700 0.162E+00 0.125E+00 0.789E-01 0.902E-01
18.800 0.149E+00 0.105E+00 0.652E-01 0.681E-01
18.900 0.104E+00 0.133E+00 0.413E-01 0.700E-01
19.000 0.630E-01 0.177E+00 0.270E-01 0.833E-01
18.900 0.104E+00 0.133E+00 0.412E-01 0.700E-01
19.000 0.630E-01 0.177E+00 0.270E-01 0.834E-01
19.100 0.408E-01 0.173E+00 0.232E-01 0.785E-01
19.200 0.426E-01 0.117E+00 0.267E-01 0.544E-01
19.300 0.809E-01 0.581E-01 0.421E-01 0.326E-01
19.400 0.144E+00 0.322E-01 0.640E-01 0.246E-01
19.400 0.144E+00 0.322E-01 0.641E-01 0.246E-01
19.500 0.185E+00 0.478E-01 0.720E-01 0.307E-01
19.600 0.171E+00 0.103E+00 0.549E-01 0.509E-01
19.700 0.118E+00 0.171E+00 0.263E-01 0.732E-01
19.800 0.596E-01 0.198E+00 0.535E-02 0.749E-01
19.900 0.181E-01 0.164E+00 -0.300E-02 0.508E-01
20.000 -0.479E-02 0.972E-01 -0.450E-02 0.203E-01
20.100 -0.117E-01 0.372E-01 -0.308E-02 0.168E-02
20.200 0.146E-02 0.164E-02 0.367E-02 -0.430E-02
19.600 0.171E+00 0.103E+00 0.548E-01 0.509E-01
19.700 0.117E+00 0.171E+00 0.263E-01 0.732E-01
19.800 0.596E-01 0.198E+00 0.534E-02 0.749E-01
19.900 0.180E-01 0.164E+00 -0.300E-02 0.508E-01
20.000 -0.480E-02 0.972E-01 -0.450E-02 0.203E-01
20.100 -0.117E-01 0.372E-01 -0.308E-02 0.167E-02
20.200 0.148E-02 0.162E-02 0.368E-02 -0.430E-02
20.300 0.443E-01 -0.129E-01 0.191E-01 -0.482E-02
20.400 0.110E+00 -0.122E-01 0.383E-01 -0.251E-02
20.500 0.163E+00 0.980E-02 0.482E-01 0.650E-02
20.600 0.163E+00 0.636E-01 0.406E-01 0.249E-01
20.400 0.111E+00 -0.122E-01 0.384E-01 -0.250E-02
20.500 0.163E+00 0.983E-02 0.482E-01 0.651E-02
20.600 0.163E+00 0.636E-01 0.405E-01 0.249E-01
20.700 0.113E+00 0.134E+00 0.236E-01 0.447E-01
20.800 0.615E-01 0.175E+00 0.129E-01 0.510E-01
20.800 0.614E-01 0.175E+00 0.129E-01 0.510E-01
20.900 0.455E-01 0.154E+00 0.140E-01 0.387E-01
21.000 0.516E-01 0.946E-01 0.183E-01 0.206E-01
21.100 0.460E-01 0.536E-01 0.156E-01 0.126E-01
21.200 0.251E-01 0.489E-01 0.711E-02 0.160E-01
21.000 0.516E-01 0.945E-01 0.183E-01 0.206E-01
21.100 0.459E-01 0.536E-01 0.156E-01 0.126E-01
21.200 0.250E-01 0.489E-01 0.710E-02 0.160E-01
21.300 0.201E-01 0.512E-01 0.418E-02 0.193E-01
21.400 0.566E-01 0.366E-01 0.165E-01 0.147E-01
21.400 0.567E-01 0.366E-01 0.166E-01 0.147E-01
21.500 0.121E+00 0.205E-01 0.427E-01 0.702E-02
21.600 0.171E+00 0.336E-01 0.695E-01 0.597E-02
21.700 0.173E+00 0.788E-01 0.827E-01 0.147E-01
21.700 0.173E+00 0.789E-01 0.827E-01 0.147E-01
21.800 0.139E+00 0.125E+00 0.813E-01 0.300E-01
21.900 0.107E+00 0.141E+00 0.778E-01 0.483E-01
21.900 0.107E+00 0.142E+00 0.778E-01 0.484E-01
22.000 0.101E+00 0.130E+00 0.820E-01 0.668E-01
22.100 0.118E+00 0.112E+00 0.940E-01 0.810E-01
22.200 0.145E+00 0.106E+00 0.108E+00 0.899E-01
@ -176,7 +176,7 @@
22.400 0.142E+00 0.132E+00 0.965E-01 0.106E+00
22.500 0.107E+00 0.152E+00 0.664E-01 0.116E+00
22.600 0.912E-01 0.160E+00 0.456E-01 0.117E+00
22.700 0.102E+00 0.144E+00 0.429E-01 0.993E-01
22.700 0.102E+00 0.144E+00 0.429E-01 0.992E-01
22.800 0.114E+00 0.118E+00 0.455E-01 0.714E-01
22.900 0.112E+00 0.109E+00 0.442E-01 0.538E-01
23.000 0.114E+00 0.116E+00 0.427E-01 0.501E-01
@ -194,10 +194,10 @@
24.200 0.144E+00 0.188E+00 0.216E-01 0.449E-01
24.300 0.130E+00 0.161E+00 0.185E-01 0.330E-01
24.400 0.105E+00 0.128E+00 0.161E-01 0.211E-01
24.500 0.645E-01 0.121E+00 0.105E-01 0.185E-01
24.600 0.443E-01 0.117E+00 0.648E-02 0.190E-01
24.500 0.644E-01 0.121E+00 0.105E-01 0.185E-01
24.600 0.443E-01 0.116E+00 0.648E-02 0.190E-01
24.700 0.661E-01 0.851E-01 0.837E-02 0.146E-01
24.800 0.102E+00 0.525E-01 0.128E-01 0.867E-02
24.800 0.102E+00 0.524E-01 0.128E-01 0.867E-02
24.900 0.111E+00 0.590E-01 0.142E-01 0.843E-02
25.000 0.999E-01 0.956E-01 0.142E-01 0.132E-01
25.000 0.999E-01 0.956E-01 0.143E-01 0.132E-01
25.100 0.102E+00 0.116E+00 0.194E-01 0.159E-01

382
examples/example08/reference/ni.scf.out
View File

@ -1,6 +1,6 @@
Program PWSCF v.4.0cvs starts ...
Today is 21Dec2007 at 3: 0:32
Today is 7Mar2008 at 18: 3: 3
Ultrasoft (Vanderbilt) Pseudopotentials and PAW
@ -19,7 +19,7 @@
number of Kohn-Sham states= 9
kinetic-energy cutoff = 24.0000 Ry
charge density cutoff = 288.0000 Ry
convergence threshold = 1.0E-08
convergence threshold = 1.0E-10
mixing beta = 0.7000
number of iterations used = 8 plain mixing
Exchange-correlation = SLA PZ NOGX NOGC (1100)
@ -211,9 +211,9 @@
starting charge 9.99966, renormalised to 10.00000
Starting wfc are 6 atomic + 3 random wfc
total cpu time spent up to now is 2.74 secs
total cpu time spent up to now is 0.99 secs
per-process dynamical memory: 6.3 Mb
per-process dynamical memory: 7.5 Mb
Self-consistent Calculation
@ -221,7 +221,7 @@
Davidson diagonalization with overlap
ethr = 1.00E-02, avg # of iterations = 4.2
total cpu time spent up to now is 6.23 secs
total cpu time spent up to now is 1.93 secs
total energy = -85.35016075 Ry
Harris-Foulkes estimate = -85.36838345 Ry
@ -234,7 +234,7 @@
Davidson diagonalization with overlap
ethr = 9.15E-03, avg # of iterations = 2.0
total cpu time spent up to now is 8.68 secs
total cpu time spent up to now is 2.58 secs
total energy = -85.52920134 Ry
Harris-Foulkes estimate = -85.84185959 Ry
@ -247,7 +247,7 @@
Davidson diagonalization with overlap
ethr = 9.15E-03, avg # of iterations = 1.0
total cpu time spent up to now is 10.92 secs
total cpu time spent up to now is 3.15 secs
total energy = -85.71067653 Ry
Harris-Foulkes estimate = -85.68286870 Ry
@ -260,7 +260,7 @@
Davidson diagonalization with overlap
ethr = 4.35E-04, avg # of iterations = 1.1
total cpu time spent up to now is 13.09 secs
total cpu time spent up to now is 3.70 secs
total energy = -85.72195684 Ry
Harris-Foulkes estimate = -85.72138973 Ry
@ -273,7 +273,7 @@
Davidson diagonalization with overlap
ethr = 1.28E-05, avg # of iterations = 1.9
total cpu time spent up to now is 15.49 secs
total cpu time spent up to now is 4.33 secs
total energy = -85.72234838 Ry
Harris-Foulkes estimate = -85.72219035 Ry
@ -286,7 +286,7 @@
Davidson diagonalization with overlap
ethr = 3.00E-06, avg # of iterations = 1.9
total cpu time spent up to now is 17.91 secs
total cpu time spent up to now is 4.96 secs
total energy = -85.72248670 Ry
Harris-Foulkes estimate = -85.72247851 Ry
@ -299,7 +299,7 @@
Davidson diagonalization with overlap
ethr = 3.40E-07, avg # of iterations = 1.0
total cpu time spent up to now is 20.08 secs
total cpu time spent up to now is 5.52 secs
total energy = -85.72248975 Ry
Harris-Foulkes estimate = -85.72248943 Ry
@ -312,7 +312,7 @@
Davidson diagonalization with overlap
ethr = 3.07E-08, avg # of iterations = 1.5
total cpu time spent up to now is 22.47 secs
total cpu time spent up to now is 6.13 secs
total energy = -85.72249130 Ry
Harris-Foulkes estimate = -85.72249056 Ry
@ -325,7 +325,33 @@
Davidson diagonalization with overlap
ethr = 1.63E-08, avg # of iterations = 1.0
total cpu time spent up to now is 24.64 secs
total cpu time spent up to now is 6.69 secs
total energy = -85.72249140 Ry
Harris-Foulkes estimate = -85.72249140 Ry
estimated scf accuracy < 9.2E-10 Ry
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 10 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.16E-12, avg # of iterations = 2.8
total cpu time spent up to now is 7.42 secs
total energy = -85.72249140 Ry
Harris-Foulkes estimate = -85.72249140 Ry
estimated scf accuracy < 1.4E-09 Ry
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
iteration # 11 ecut= 24.00 Ry beta=0.70
Davidson diagonalization with overlap
ethr = 9.16E-12, avg # of iterations = 1.0
total cpu time spent up to now is 7.98 secs
End of self-consistent calculation
@ -334,302 +360,302 @@
k = 0.0625 0.0625 0.0625 ( 137 PWs) bands (ev):
5.9120 12.6403 12.7237 12.7237 13.9674 13.9674 39.4727 42.4110
5.9120 12.6405 12.7239 12.7239 13.9676 13.9676 39.4726 42.4109
44.0014
k = 0.0625 0.0625 0.1875 ( 137 PWs) bands (ev):
6.3391 12.4940 12.8363 12.8411 13.8266 14.0339 38.2933 40.8114
6.3391 12.4942 12.8364 12.8413 13.8267 14.0340 38.2933 40.8114
41.8232
k = 0.0625 0.0625 0.3125 ( 136 PWs) bands (ev):
7.1584 12.2111 13.0526 13.0700 13.6130 14.1571 36.6039 39.3136
7.1584 12.2113 13.0528 13.0701 13.6131 14.1572 36.6039 39.3136
39.3758
k = 0.0625 0.0625 0.4375 ( 135 PWs) bands (ev):
8.2720 11.8507 13.1518 13.3957 13.6435 14.3190 34.7984 36.9240
8.2720 11.8509 13.1520 13.3958 13.6437 14.3191 34.7984 36.9240
37.9143
k = 0.0625 0.0625 0.5625 ( 135 PWs) bands (ev):
9.4204 11.4729 13.1993 13.7876 14.1063 14.4960 33.0562 34.8022
9.4204 11.4731 13.1994 13.7878 14.1065 14.4961 33.0562 34.8022
35.0428
k = 0.0625 0.0625 0.6875 ( 131 PWs) bands (ev):
10.1166 11.1348 13.7246 14.1930 14.6629 14.9103 31.2033 31.8424
10.1167 11.1349 13.7248 14.1931 14.6631 14.9104 31.2034 31.8424
33.0618
k = 0.0625 0.0625 0.8125 ( 131 PWs) bands (ev):
10.2638 10.8827 14.3318 14.5328 14.7987 16.3747 28.0532 30.5459
10.2638 10.8828 14.3319 14.5329 14.7989 16.3747 28.0532 30.5459
31.8085
k = 0.0625 0.0625 0.9375 ( 131 PWs) bands (ev):
10.2379 10.7487 14.6333 14.7178 14.8874 17.9391 25.6719 29.9311
10.2379 10.7488 14.6335 14.7180 14.8875 17.9391 25.6720 29.9311
31.1465
k = 0.0625 0.1875 0.1875 ( 140 PWs) bands (ev):
6.7533 12.4200 12.8935 12.8977 13.8048 14.0433 36.2756 39.1047
42.8592
6.7533 12.4202 12.8937 12.8979 13.8050 14.0434 36.2756 39.1047
42.8591
k = 0.0625 0.1875 0.3125 ( 138 PWs) bands (ev):
7.5453 12.2048 12.9779 13.0815 13.6870 14.2127 34.2597 37.1140
7.5453 12.2049 12.9781 13.0817 13.6872 14.2129 34.2598 37.1140
41.9174
k = 0.0625 0.1875 0.4375 ( 138 PWs) bands (ev):
8.6158 11.8969 12.9166 13.3634 13.8099 14.4736 32.4182 35.2312
8.6158 11.8970 12.9168 13.3635 13.8100 14.4738 32.4182 35.2312
39.3633
k = 0.0625 0.1875 0.5625 ( 138 PWs) bands (ev):
9.7156 11.5624 12.8190 13.7140 14.2263 14.8743 30.7919 33.4968
9.7156 11.5625 12.8192 13.7142 14.2265 14.8745 30.7919 33.4968
35.6959
k = 0.0625 0.1875 0.6875 ( 135 PWs) bands (ev):
10.3794 11.2565 13.0674 14.0982 14.5779 15.7748 29.4219 31.5622
10.3795 11.2566 13.0675 14.0984 14.5780 15.7749 29.4219 31.5622
32.4412
k = 0.0625 0.1875 0.8125 ( 131 PWs) bands (ev):
10.5003 11.0255 13.5614 14.4141 14.7601 17.3450 28.0923 28.6880
10.5004 11.0256 13.5615 14.4143 14.7603 17.3451 28.0924 28.6880
31.1642
k = 0.0625 0.1875 0.9375 ( 129 PWs) bands (ev):
10.4587 10.9028 13.9045 14.5423 14.8705 18.9889 25.7860 27.9627
10.4588 10.9029 13.9046 14.5424 14.8707 18.9889 25.7860 27.9627
30.5806
k = 0.0625 0.3125 0.3125 ( 140 PWs) bands (ev):
8.2768 12.1320 12.9066 13.1710 13.6342 14.4853 32.1372 35.0423
8.2768 12.1322 12.9067 13.1711 13.6344 14.4855 32.1372 35.0423
43.2095
k = 0.0625 0.3125 0.4375 ( 140 PWs) bands (ev):
9.2452 11.9634 12.7384 13.3506 13.7364 14.9229 30.2768 33.2184
9.2452 11.9635 12.7385 13.3507 13.7366 14.9231 30.2768 33.2184
40.3512
k = 0.0625 0.3125 0.5625 ( 138 PWs) bands (ev):
10.2213 11.7374 12.4840 13.6348 14.0804 15.5989 28.6801 31.6638
10.2214 11.7376 12.4841 13.6349 14.0806 15.5991 28.6801 31.6639
36.3665
k = 0.0625 0.3125 0.6875 ( 133 PWs) bands (ev):
10.8204 11.4997 12.4575 13.9654 14.4289 16.7887 27.3680 30.3866
10.8205 11.4998 12.4576 13.9656 14.4291 16.7888 27.3680 30.3866
32.5390
k = 0.0625 0.3125 0.8125 ( 130 PWs) bands (ev):
10.8990 11.3071 12.7652 14.1829 14.6920 18.5759 26.3890 28.7463
10.8991 11.3073 12.7653 14.1830 14.6922 18.5760 26.3890 28.7463
29.8041
k = 0.0625 0.3125 0.9375 ( 131 PWs) bands (ev):
10.8247 11.2092 13.0470 14.2307 14.8635 20.4641 25.6515 26.3855
29.2117
10.8248 11.2093 13.0471 14.2308 14.8636 20.4641 25.6515 26.3855
29.2118
k = 0.0625 0.4375 0.4375 ( 137 PWs) bands (ev):
10.0257 12.0018 12.5667 13.3428 13.7718 15.5600 28.4100 31.4585
10.0257 12.0019 12.5668 13.3429 13.7719 15.5602 28.4100 31.4585
41.0969
k = 0.0625 0.4375 0.5625 ( 137 PWs) bands (ev):
10.7529 11.9717 12.2594 13.5024 14.0303 16.4891 26.8151 30.0154
10.7530 11.9718 12.2595 13.5025 14.0305 16.4892 26.8151 30.0154
37.3166
k = 0.0625 0.4375 0.6875 ( 133 PWs) bands (ev):
11.2448 11.7948 12.0502 13.7586 14.3642 17.9338 25.5046 28.9111
11.2449 11.7949 12.0503 13.7587 14.3644 17.9339 25.5047 28.9111
33.4080
k = 0.0625 0.4375 0.8125 ( 134 PWs) bands (ev):
11.2923 11.6684 12.1314 13.9143 14.6665 19.9278 24.5294 28.1125
29.8823
11.2924 11.6686 12.1316 13.9145 14.6667 19.9279 24.5295 28.1126
29.8824
k = 0.0625 0.4375 0.9375 ( 134 PWs) bands (ev):
11.1514 11.6594 12.2852 13.9465 14.8615 22.1140 23.9545 26.6772
28.0355
11.1515 11.6596 12.2853 13.9466 14.8617 22.1140 23.9546 26.6773
28.0356
k = 0.0625 0.5625 0.5625 ( 135 PWs) bands (ev):
11.1281 12.0206 12.1765 13.5102 14.1530 17.6718 25.2003 28.7035
11.1282 12.0207 12.1766 13.5103 14.1532 17.6719 25.2003 28.7036
37.9213
k = 0.0625 0.5625 0.6875 ( 132 PWs) bands (ev):
11.3601 11.6827 12.2748 13.7019 14.3954 19.3047 23.8525 27.7566
11.3602 11.6828 12.2749 13.7021 14.3956 19.3048 23.8525 27.7566
34.5390
k = 0.0625 0.5625 0.8125 ( 132 PWs) bands (ev):
11.3385 11.5512 12.2978 13.8726 14.6678 21.3639 22.8887 27.1405
11.3386 11.5513 12.2979 13.8727 14.6679 21.3639 22.8887 27.1406
30.9747
k = 0.0625 0.6875 0.6875 ( 133 PWs) bands (ev):
11.1871 11.4834 12.6290 13.8742 14.5153 20.9385 22.5123 26.9684
11.1872 11.4835 12.6292 13.8744 14.5155 20.9385 22.5123 26.9685
34.7729
k = 0.0625 0.6875 0.8125 ( 133 PWs) bands (ev):
10.9775 11.2912 12.9103 14.0926 14.6994 21.0784 23.3700 26.5025
10.9776 11.2913 12.9105 14.0928 14.6996 21.0784 23.3700 26.5025
32.1960
k = 0.0625 0.8125 0.8125 ( 131 PWs) bands (ev):
10.6502 11.0394 13.5298 14.3480 14.7754 19.8118 25.2621 26.2887
10.6503 11.0396 13.5300 14.3481 14.7756 19.8118 25.2622 26.2888
32.4298
k = 0.1875 0.1875 0.1875 ( 138 PWs) bands (ev):
7.1490 12.3850 12.9155 12.9155 13.9465 13.9465 33.9508 40.6191
7.1490 12.3852 12.9157 12.9157 13.9467 13.9467 33.9508 40.6190
42.8593
k = 0.1875 0.1875 0.3125 ( 141 PWs) bands (ev):
7.9002 12.2435 12.9544 12.9968 13.8846 14.1748 31.8264 39.5831
7.9002 12.2436 12.9546 12.9970 13.8848 14.1749 31.8264 39.5831
40.2798
k = 0.1875 0.1875 0.4375 ( 140 PWs) bands (ev):
8.9011 12.0029 12.8502 13.1655 14.1650 14.4268 29.9624 37.8956
8.9011 12.0030 12.8503 13.1657 14.1652 14.4270 29.9624 37.8956
38.1474
k = 0.1875 0.1875 0.5625 ( 136 PWs) bands (ev):
9.9126 11.7109 12.7079 13.4227 14.6483 14.9231 28.3601 35.5626
9.9126 11.7110 12.7080 13.4228 14.6485 14.9232 28.3601 35.5626
35.8389
k = 0.1875 0.1875 0.6875 ( 136 PWs) bands (ev):
10.5388 11.4084 12.8534 13.7438 14.7938 16.2052 27.0373 32.0231
10.5389 11.4085 12.8535 13.7439 14.7940 16.2053 27.0374 32.0231
34.1889
k = 0.1875 0.1875 0.8125 ( 133 PWs) bands (ev):
10.6806 11.1643 13.2464 14.0805 14.8324 17.9973 26.0368 28.6479
10.6807 11.1645 13.2465 14.0806 14.8326 17.9973 26.0369 28.6480
33.0299
k = 0.1875 0.3125 0.3125 ( 141 PWs) bands (ev):
8.5586 12.2711 12.9019 12.9801 13.9475 14.3826 29.6693 37.9512
8.5586 12.2712 12.9021 12.9802 13.9476 14.3828 29.6693 37.9512
41.7133
k = 0.1875 0.3125 0.4375 ( 140 PWs) bands (ev):
9.3982 12.2155 12.7537 13.0607 14.1483 14.7915 27.8106 36.2164
9.3982 12.2157 12.7538 13.0609 14.1485 14.7917 27.8106 36.2164
40.0119
k = 0.1875 0.3125 0.5625 ( 139 PWs) bands (ev):
10.2096 12.0264 12.5521 13.2669 14.5184 15.5528 26.2410 34.6190
10.2096 12.0265 12.5522 13.2671 14.5186 15.5529 26.2410 34.6190
36.6546
k = 0.1875 0.3125 0.6875 ( 136 PWs) bands (ev):
10.7589 11.7056 12.5500 13.5599 14.7184 16.9898 24.9668 32.4882
10.7590 11.7057 12.5501 13.5601 14.7185 16.9899 24.9668 32.4882
33.7646
k = 0.1875 0.3125 0.8125 ( 132 PWs) bands (ev):
10.9690 11.4203 12.7356 13.8693 14.7503 18.9806 24.0154 29.1748
10.9691 11.4204 12.7357 13.8694 14.7505 18.9807 24.0155 29.1748
32.6897
k = 0.1875 0.4375 0.4375 ( 137 PWs) bands (ev):
9.9715 12.4433 12.6304 13.0293 14.1451 15.4093 25.9849 34.5170
9.9716 12.4434 12.6305 13.0295 14.1453 15.4094 25.9849 34.5170
40.6365
k = 0.1875 0.4375 0.5625 ( 135 PWs) bands (ev):
10.4972 12.3267 12.5149 13.1743 14.3790 16.3914 24.4791 33.0805
10.4973 12.3268 12.5150 13.1744 14.3792 16.3915 24.4792 33.0805
37.5682
k = 0.1875 0.4375 0.6875 ( 135 PWs) bands (ev):
10.9360 11.9279 12.4598 13.4315 14.5932 17.9594 23.2971 31.9165
10.9361 11.9280 12.4600 13.4316 14.5933 17.9595 23.2972 31.9165
33.8122
k = 0.1875 0.4375 0.8125 ( 135 PWs) bands (ev):
11.2737 11.5939 12.3715 13.6973 14.6680 19.9684 22.5288 29.9764
11.2739 11.5940 12.3716 13.6975 14.6682 19.9684 22.5289 29.9764
31.4465
k = 0.1875 0.5625 0.5625 ( 131 PWs) bands (ev):
10.7559 12.1785 12.6604 13.2082 14.4334 17.5331 23.0842 31.7385
10.7560 12.1786 12.6605 13.2083 14.4335 17.5332 23.0842 31.7385
38.3099
k = 0.1875 0.5625 0.6875 ( 129 PWs) bands (ev):
11.0185 11.8733 12.5734 13.4188 14.5881 18.9957 22.1674 30.7157
11.0186 11.8734 12.5735 13.4189 14.5883 18.9958 22.1675 30.7158
34.9245
k = 0.1875 0.6875 0.6875 ( 132 PWs) bands (ev):
11.0171 11.6638 12.6550 13.5832 14.6895 19.4275 22.3001 29.7834
11.0172 11.6639 12.6551 13.5834 14.6897 19.4276 22.3001 29.7834
35.2773
k = 0.3125 0.3125 0.3125 ( 144 PWs) bands (ev):
9.0549 12.5368 12.8687 12.8687 14.2846 14.2846 27.5125 39.4295
9.0549 12.5369 12.8688 12.8688 14.2848 14.2848 27.5125 39.4294
41.9478
k = 0.3125 0.3125 0.4375 ( 141 PWs) bands (ev):
9.6441 12.7232 12.7667 12.8802 14.5676 14.5759 25.6926 38.4692
9.6441 12.7233 12.7668 12.8803 14.5678 14.5760 25.6927 38.4692
39.6465
k = 0.3125 0.3125 0.5625 ( 140 PWs) bands (ev):
10.2055 12.4176 12.7652 13.0186 14.7459 15.6520 24.1999 36.5086
10.2056 12.4177 12.7653 13.0188 14.7461 15.6521 24.2000 36.5086
37.7393
k = 0.3125 0.3125 0.6875 ( 134 PWs) bands (ev):
10.6757 12.0090 12.7074 13.2669 14.7872 17.3641 23.0424 33.2020
10.6758 12.0091 12.7076 13.2671 14.7874 17.3641 23.0424 33.2020
36.2736
k = 0.3125 0.4375 0.4375 ( 140 PWs) bands (ev):
9.9304 12.6999 12.8053 13.2794 14.4727 15.0935 23.9724 37.4847
9.9305 12.7000 12.8055 13.2794 14.4729 15.0936 23.9724 37.4847
40.2945
k = 0.3125 0.4375 0.5625 ( 136 PWs) bands (ev):
10.2529 12.5024 12.8956 13.2316 14.6595 16.1515 22.6704 36.1715
10.2530 12.5025 12.8958 13.2317 14.6597 16.1516 22.6705 36.1715
38.2403
k = 0.3125 0.4375 0.6875 ( 134 PWs) bands (ev):
10.6207 12.1883 12.9091 13.1235 14.7087 17.7231 21.8909 34.0191
10.6208 12.1885 12.9092 13.1236 14.7088 17.7232 21.8909 34.0191
35.8118
k = 0.3125 0.5625 0.5625 ( 131 PWs) bands (ev):
10.3873 12.4130 12.9285 13.2781 14.6634 16.9659 21.7836 35.0550
10.3874 12.4131 12.9286 13.2782 14.6636 16.9660 21.7837 35.0550
39.0775
k = 0.4375 0.4375 0.4375 ( 135 PWs) bands (ev):
9.9677 12.7086 12.7086 14.3520 14.6900 14.6900 22.5008 38.4627
9.9678 12.7087 12.7087 14.3520 14.6902 14.6902 22.5009 38.4626
41.4621
k = 0.4375 0.4375 0.5625 ( 135 PWs) bands (ev):
10.1167 12.6120 12.7519 13.9394 14.7574 15.8140 21.6822 37.6852
10.1168 12.6121 12.7520 13.9394 14.7575 15.8141 21.6822 37.6851
40.1836
------ SPIN DOWN ----------
@ -637,358 +663,358 @@
k = 0.0625 0.0625 0.0625 ( 137 PWs) bands (ev):
5.9423 13.2919 13.3810 13.3810 14.5690 14.5690 39.4757 42.4456
5.9423 13.2919 13.3811 13.3811 14.5690 14.5690 39.4757 42.4456
44.0456
k = 0.0625 0.0625 0.1875 ( 137 PWs) bands (ev):
6.3696 13.1353 13.4958 13.5007 14.4208 14.6386 38.3635 40.8363
6.3696 13.1354 13.4959 13.5007 14.4209 14.6387 38.3635 40.8363
41.9152
k = 0.0625 0.0625 0.3125 ( 136 PWs) bands (ev):
7.1915 12.8346 13.7095 13.7342 14.1981 14.7679 36.7186 39.4223
7.1915 12.8346 13.7096 13.7342 14.1982 14.7679 36.7186 39.4223
39.4233
k = 0.0625 0.0625 0.4375 ( 135 PWs) bands (ev):
8.3187 12.4526 13.7352 14.0673 14.2766 14.9387 34.9273 37.0338
8.3188 12.4527 13.7352 14.0674 14.2766 14.9388 34.9274 37.0338
37.9863
k = 0.0625 0.0625 0.5625 ( 135 PWs) bands (ev):
9.5245 12.0534 13.7062 14.4681 14.7453 15.1284 33.1822 34.9011
9.5245 12.0535 13.7062 14.4681 14.7454 15.1285 33.1823 34.9011
35.1551
k = 0.0625 0.0625 0.6875 ( 131 PWs) bands (ev):
10.3519 11.6971 14.1954 14.8773 15.3164 15.4383 31.3478 31.9671
10.3520 11.6972 14.1955 14.8773 15.3164 15.4384 31.3478 31.9672
33.1430
k = 0.0625 0.0625 0.8125 ( 131 PWs) bands (ev):
10.5986 11.4322 14.9361 15.1983 15.4945 16.6428 28.2598 30.6380
10.5987 11.4323 14.9361 15.1984 15.4946 16.6428 28.2599 30.6380
31.8707
k = 0.0625 0.0625 0.9375 ( 131 PWs) bands (ev):
10.6073 11.2916 15.3103 15.3494 15.6322 18.0527 25.9390 30.0091
10.6074 11.2916 15.3104 15.3495 15.6323 18.0527 25.9391 30.0091
31.1960
k = 0.0625 0.1875 0.1875 ( 140 PWs) bands (ev):
6.7851 13.0500 13.5500 13.5564 14.3989 14.6530 36.3891 39.1678
6.7851 13.0501 13.5501 13.5565 14.3989 14.6530 36.3891 39.1678
42.8832
k = 0.0625 0.1875 0.3125 ( 138 PWs) bands (ev):
7.5823 12.8178 13.6113 13.7454 14.2814 14.8368 34.3987 37.2088
7.5823 12.8179 13.6114 13.7455 14.2815 14.8368 34.3987 37.2088
41.9618
k = 0.0625 0.1875 0.4375 ( 138 PWs) bands (ev):
8.6713 12.4899 13.5075 14.0219 14.4222 15.1126 32.5719 35.3449
39.4341
8.6713 12.4899 13.5075 14.0220 14.4223 15.1127 32.5719 35.3450
39.4342
k = 0.0625 0.1875 0.5625 ( 138 PWs) bands (ev):
9.8329 12.1351 13.3658 14.3671 14.8446 15.5017 30.9494 33.6152
9.8329 12.1352 13.3658 14.3672 14.8447 15.5018 30.9494 33.6152
35.8079
k = 0.0625 0.1875 0.6875 ( 135 PWs) bands (ev):
10.6280 11.8124 13.5765 14.7464 15.2362 16.2800 29.5734 31.7072
10.6281 11.8125 13.5765 14.7465 15.2362 16.2800 29.5734 31.7072
32.5544
k = 0.0625 0.1875 0.8125 ( 131 PWs) bands (ev):
10.8468 11.5706 14.1050 15.0469 15.4722 17.6741 28.2748 28.8396
10.8469 11.5706 14.1050 15.0469 15.4723 17.6742 28.2748 28.8396
31.2557
k = 0.0625 0.1875 0.9375 ( 129 PWs) bands (ev):
10.8373 11.4425 14.4936 15.1592 15.6179 19.1882 26.0415 28.0867
10.8374 11.4426 14.4937 15.1593 15.6180 19.1883 26.0415 28.0867
30.6622
k = 0.0625 0.3125 0.3125 ( 140 PWs) bands (ev):
8.3257 12.7273 13.5158 13.8279 14.2358 15.1253 32.2983 35.1568
8.3257 12.7274 13.5158 13.8279 14.2358 15.1254 32.2983 35.1569
43.2292
k = 0.0625 0.3125 0.4375 ( 140 PWs) bands (ev):
9.3257 12.5389 13.3183 13.9798 14.3690 15.5606 30.4550 33.3475
9.3257 12.5389 13.3184 13.9798 14.3691 15.5607 30.4551 33.3475
40.4215
k = 0.0625 0.3125 0.5625 ( 138 PWs) bands (ev):
10.3759 12.2923 13.0402 14.2474 14.7348 16.1863 28.8676 31.7998
10.3760 12.2923 13.0402 14.2475 14.7348 16.1864 28.8676 31.7999
36.4746
k = 0.0625 0.3125 0.6875 ( 133 PWs) bands (ev):
11.1004 12.0394 12.9846 14.5704 15.1197 17.2531 27.5551 30.5247
32.6753
11.1005 12.0394 12.9847 14.5705 15.1197 17.2531 27.5551 30.5248
32.6754
k = 0.0625 0.3125 0.8125 ( 130 PWs) bands (ev):
11.2676 11.8435 13.2914 14.7820 15.4222 18.9055 26.5693 28.9277
11.2676 11.8435 13.2915 14.7821 15.4223 18.9055 26.5693 28.9277
29.9268
k = 0.0625 0.3125 0.9375 ( 131 PWs) bands (ev):
11.2183 11.7441 13.5979 14.8273 15.6124 20.6945 25.8515 26.5878
11.2184 11.7442 13.5980 14.8274 15.6125 20.6945 25.8515 26.5878
29.3299
k = 0.0625 0.4375 0.4375 ( 137 PWs) bands (ev):
10.1637 12.5547 13.1188 13.9362 14.4469 16.1656 28.6100 31.6003
10.1637 12.5548 13.1188 13.9363 14.4469 16.1657 28.6100 31.6003
41.1331
k = 0.0625 0.4375 0.5625 ( 137 PWs) bands (ev):
10.9899 12.4955 12.7968 14.0851 14.7225 17.0135 27.0301 30.1659
10.9899 12.4956 12.7968 14.0852 14.7226 17.0136 27.0302 30.1659
37.4189
k = 0.0625 0.4375 0.6875 ( 133 PWs) bands (ev):
11.5819 12.2943 12.5936 14.3409 15.0767 18.3385 25.7246 29.0676
11.5820 12.2943 12.5937 14.3410 15.0767 18.3385 25.7246 29.0676
33.5355
k = 0.0625 0.4375 0.8125 ( 134 PWs) bands (ev):
11.6822 12.1941 12.6583 14.4977 15.4017 20.2284 24.7449 28.2782
30.0312
11.6822 12.1942 12.6584 14.4978 15.4018 20.2285 24.7449 28.2782
30.0313
k = 0.0625 0.4375 0.9375 ( 134 PWs) bands (ev):
11.5559 12.1927 12.8234 14.5271 15.6107 22.3433 24.1634 26.8834
28.1801
11.5559 12.1927 12.8234 14.5272 15.6108 22.3433 24.1635 26.8834
28.1802
k = 0.0625 0.5625 0.5625 ( 135 PWs) bands (ev):
11.4809 12.4758 12.7209 14.0910 14.8612 18.1022 25.4356 28.8675
11.4809 12.4759 12.7210 14.0911 14.8612 18.1023 25.4357 28.8675
38.0319
k = 0.0625 0.5625 0.6875 ( 132 PWs) bands (ev):
11.8102 12.1062 12.8156 14.2851 15.1161 19.6344 24.0961 27.9337
11.8102 12.1063 12.8157 14.2852 15.1161 19.6344 24.0962 27.9338
34.6538
k = 0.0625 0.5625 0.8125 ( 132 PWs) bands (ev):
11.7575 12.0464 12.8391 14.4557 15.4044 21.6172 23.1291 27.3300
11.7575 12.0464 12.8392 14.4558 15.4044 21.6172 23.1292 27.3301
31.1073
k = 0.0625 0.6875 0.6875 ( 133 PWs) bands (ev):
11.6824 11.8911 13.1703 14.4661 15.2418 21.1953 22.7661 27.1663
11.6824 11.8912 13.1703 14.4662 15.2418 21.1953 22.7661 27.1663
34.8663
k = 0.0625 0.6875 0.8125 ( 133 PWs) bands (ev):
11.4040 11.7854 13.4554 14.6897 15.4362 21.3197 23.5811 26.7161
11.4041 11.7855 13.4554 14.6898 15.4363 21.3197 23.5811 26.7161
32.2999
k = 0.0625 0.8125 0.8125 ( 131 PWs) bands (ev):
11.0468 11.5628 14.0914 14.9627 15.5124 20.0405 25.4557 26.4955
11.0468 11.5628 14.0915 14.9628 15.5125 20.0406 25.4558 26.4955
32.4991
k = 0.1875 0.1875 0.1875 ( 138 PWs) bands (ev):
7.1843 12.9978 13.5678 13.5678 14.5565 14.5565 34.0896 40.6034
7.1843 12.9978 13.5679 13.5679 14.5566 14.5566 34.0896 40.6034
42.9618
k = 0.1875 0.1875 0.3125 ( 141 PWs) bands (ev):
7.9462 12.8331 13.5845 13.6386 14.5044 14.8055 31.9878 39.5993
7.9462 12.8332 13.5845 13.6387 14.5045 14.8056 31.9878 39.5993
40.3950
k = 0.1875 0.1875 0.4375 ( 140 PWs) bands (ev):
8.9768 12.5673 13.4415 13.8015 14.7873 15.0782 30.1403 38.0085
8.9768 12.5674 13.4416 13.8016 14.7874 15.0783 30.1403 38.0085
38.1941
k = 0.1875 0.1875 0.5625 ( 136 PWs) bands (ev):
10.0649 12.2490 13.2648 14.0572 15.3194 15.4963 28.5455 35.6610
10.0649 12.2491 13.2649 14.0573 15.3195 15.4963 28.5455 35.6610
35.9418
k = 0.1875 0.1875 0.6875 ( 136 PWs) bands (ev):
10.8239 11.9299 13.3721 14.3787 15.4838 16.6689 27.2199 32.1674
10.8240 11.9299 13.3722 14.3788 15.4838 16.6690 27.2199 32.1674
34.2787
k = 0.1875 0.1875 0.8125 ( 133 PWs) bands (ev):
11.0536 11.6846 13.7763 14.7123 15.5424 18.3298 26.2106 28.8322
11.0536 11.6846 13.7764 14.7124 15.5424 18.3298 26.2107 28.8322
33.1070
k = 0.1875 0.3125 0.3125 ( 141 PWs) bands (ev):
8.6293 12.8206 13.5168 13.6059 14.5849 15.0280 29.8548 38.0246
41.7479
8.6293 12.8207 13.5169 13.6060 14.5850 15.0280 29.8548 38.0246
41.7480
k = 0.1875 0.3125 0.4375 ( 140 PWs) bands (ev):
9.5247 12.7222 13.3432 13.6763 14.7952 15.4318 28.0170 36.3135
9.5247 12.7222 13.3433 13.6763 14.7952 15.4318 28.0170 36.3136
40.0636
k = 0.1875 0.3125 0.5625 ( 139 PWs) bands (ev):
10.4383 12.4965 13.1238 13.8794 15.1834 16.1109 26.4611 34.7274
36.7575
10.4383 12.4966 13.1239 13.8795 15.1835 16.1109 26.4611 34.7274
36.7576
k = 0.1875 0.3125 0.6875 ( 136 PWs) bands (ev):
11.1115 12.1663 13.0913 14.1728 15.4121 17.4172 25.1906 32.6211
11.1115 12.1663 13.0914 14.1728 15.4122 17.4172 25.1906 32.6212
33.8803
k = 0.1875 0.3125 0.8125 ( 132 PWs) bands (ev):
11.3913 11.8919 13.2688 14.4793 15.4652 19.2983 24.2340 29.3468
11.3913 11.8919 13.2689 14.4794 15.4653 19.2984 24.2340 29.3468
32.7973
k = 0.1875 0.4375 0.4375 ( 137 PWs) bands (ev):
10.1882 12.8842 13.2047 13.6288 14.8175 16.0079 26.2194 34.6295
40.6600
10.1882 12.8843 13.2048 13.6289 14.8176 16.0079 26.2194 34.6295
40.6601
k = 0.1875 0.4375 0.5625 ( 135 PWs) bands (ev):
10.8222 12.7639 13.0576 13.7684 15.0617 16.8855 24.7367 33.2043
10.8222 12.7639 13.0577 13.7684 15.0617 16.8855 24.7368 33.2043
37.6627
k = 0.1875 0.4375 0.6875 ( 135 PWs) bands (ev):
11.3500 12.3612 12.9964 14.0273 15.2940 18.3275 23.5691 32.0492
33.9357
11.3500 12.3613 12.9964 14.0274 15.2941 18.3276 23.5691 32.0492
33.9358
k = 0.1875 0.4375 0.8125 ( 135 PWs) bands (ev):
11.7398 12.0197 12.9122 14.2901 15.3880 20.2463 22.8048 30.1346
31.5762
11.7399 12.0197 12.9122 14.2901 15.3881 20.2463 22.8049 30.1346
31.5763
k = 0.1875 0.5625 0.5625 ( 131 PWs) bands (ev):
11.1589 12.6382 13.1551 13.8013 15.1298 17.9245 23.3765 31.8742
11.1590 12.6382 13.1552 13.8013 15.1299 17.9246 23.3766 31.8742
38.4178
k = 0.1875 0.5625 0.6875 ( 129 PWs) bands (ev):
11.4743 12.2958 13.1025 14.0143 15.2946 19.2903 22.4821 30.8621
35.0369
11.4743 12.2958 13.1025 14.0143 15.2947 19.2904 22.4822 30.8621
35.0370
k = 0.1875 0.6875 0.6875 ( 132 PWs) bands (ev):
11.4871 12.0746 13.1954 14.1883 15.3988 19.7105 22.5884 29.9433
11.4871 12.0746 13.1954 14.1883 15.3989 19.7106 22.5884 29.9433
35.3727
k = 0.3125 0.3125 0.3125 ( 144 PWs) bands (ev):
9.1776 12.9970 13.4810 13.4810 14.9443 14.9443 27.7275 39.4053
9.1777 12.9970 13.4811 13.4811 14.9443 14.9443 27.7275 39.4053
42.0659
k = 0.3125 0.3125 0.4375 ( 141 PWs) bands (ev):
9.8551 13.1172 13.3540 13.4863 15.2034 15.2450 25.9367 38.4691
9.8551 13.1172 13.3540 13.4864 15.2035 15.2451 25.9368 38.4691
39.7586
k = 0.3125 0.3125 0.5625 ( 140 PWs) bands (ev):
10.5224 12.8610 13.2887 13.6232 15.4370 16.1479 24.4681 36.5712
37.8448
10.5225 12.8610 13.2887 13.6233 15.4371 16.1480 24.4682 36.5712
37.8449
k = 0.3125 0.3125 0.6875 ( 134 PWs) bands (ev):
11.0838 12.4356 13.2427 13.8727 15.4880 17.7343 23.3257 33.3242
36.3731
11.0838 12.4356 13.2427 13.8728 15.4881 17.7343 23.3257 33.3242
36.3732
k = 0.3125 0.4375 0.4375 ( 140 PWs) bands (ev):
10.2349 13.2791 13.3996 13.5901 15.1559 15.6915 24.2579 37.5277
10.2349 13.2792 13.3996 13.5901 15.1560 15.6915 24.2580 37.5277
40.3441
k = 0.3125 0.4375 0.5625 ( 136 PWs) bands (ev):
10.6313 13.0320 13.4868 13.6404 15.3502 16.5818 22.9945 36.2417
10.6313 13.0321 13.4869 13.6404 15.3503 16.5818 22.9945 36.2418
38.3355
k = 0.3125 0.4375 0.6875 ( 134 PWs) bands (ev):
11.0484 12.6516 13.4026 13.7179 15.4095 18.0358 22.2384 34.1264
11.0485 12.6517 13.4027 13.7180 15.4095 18.0358 22.2385 34.1264
35.9252
k = 0.3125 0.5625 0.5625 ( 131 PWs) bands (ev):
10.8005 12.9309 13.5206 13.7076 15.3609 17.3009 22.1505 35.1476
10.8006 12.9309 13.5206 13.7076 15.3609 17.3009 22.1505 35.1477
39.1811
k = 0.4375 0.4375 0.4375 ( 135 PWs) bands (ev):
10.3330 13.2991 13.2991 14.4427 15.3828 15.3828 22.8438 38.4259
41.5580
10.3331 13.2991 13.2991 14.4427 15.3829 15.3829 22.8439 38.4259
41.5581
k = 0.4375 0.4375 0.5625 ( 135 PWs) bands (ev):
10.5163 13.1822 13.3418 14.2982 15.4549 16.1781 22.0665 37.6872
10.5164 13.1822 13.3419 14.2982 15.4550 16.1781 22.0665 37.6872
40.2830
the Fermi energy is 15.2874 ev
! total energy = -85.72249140 Ry
Harris-Foulkes estimate = -85.72249140 Ry
estimated scf accuracy < 9.2E-10 Ry
estimated scf accuracy < 1.2E-11 Ry
The total energy is the sum of the following terms:
one-electron contribution = 0.28987282 Ry
hartree contribution = 14.34997505 Ry
xc contribution = -29.60817393 Ry
one-electron contribution = 0.28995712 Ry
hartree contribution = 14.34985394 Ry
xc contribution = -29.60813736 Ry
ewald contribution = -70.75404435 Ry
smearing contrib. (-TS) = -0.00012099 Ry
smearing contrib. (-TS) = -0.00012074 Ry
total magnetization = 0.58 Bohr mag/cell
absolute magnetization = 0.65 Bohr mag/cell
convergence has been achieved in 9 iterations
convergence has been achieved in 11 iterations
Writing output data file ni.save
PWSCF : 24.85s CPU time, 30.63s wall time
PWSCF : 8.06s CPU time, 10.38s wall time
init_run : 2.64s CPU
electrons : 21.91s CPU
init_run : 0.96s CPU
electrons : 6.98s CPU
Called by init_run:
wfcinit : 0.67s CPU
potinit : 0.04s CPU
wfcinit : 0.17s CPU
potinit : 0.01s CPU
Called by electrons:
c_bands : 16.29s CPU ( 9 calls, 1.810 s avg)
sum_band : 4.52s CPU ( 9 calls, 0.502 s avg)
v_of_rho : 0.14s CPU ( 10 calls, 0.014 s avg)
newd : 0.76s CPU ( 10 calls, 0.076 s avg)
mix_rho : 0.13s CPU ( 9 calls, 0.014 s avg)
c_bands : 5.14s CPU ( 11 calls, 0.467 s avg)
sum_band : 1.47s CPU ( 11 calls, 0.133 s avg)
v_of_rho : 0.06s CPU ( 12 calls, 0.005 s avg)
newd : 0.26s CPU ( 12 calls, 0.022 s avg)
mix_rho : 0.02s CPU ( 11 calls, 0.002 s avg)
Called by c_bands:
init_us_2 : 0.44s CPU ( 2280 calls, 0.000 s avg)
cegterg : 15.47s CPU ( 1080 calls, 0.014 s avg)
init_us_2 : 0.21s CPU ( 2760 calls, 0.000 s avg)
cegterg : 4.67s CPU ( 1320 calls, 0.004 s avg)
Called by *egterg:
h_psi : 13.45s CPU ( 3079 calls, 0.004 s avg)
s_psi : 0.31s CPU ( 3079 calls, 0.000 s avg)
g_psi : 0.08s CPU ( 1879 calls, 0.000 s avg)
cdiaghg : 1.21s CPU ( 2959 calls, 0.000 s avg)
h_psi : 3.46s CPU ( 3781 calls, 0.001 s avg)
s_psi : 0.12s CPU ( 3781 calls, 0.000 s avg)
g_psi : 0.08s CPU ( 2341 calls, 0.000 s avg)
cdiaghg : 0.71s CPU ( 3661 calls, 0.000 s avg)
Called by h_psi:
add_vuspsi : 0.44s CPU ( 3079 calls, 0.000 s avg)
add_vuspsi : 0.12s CPU ( 3781 calls, 0.000 s avg)
General routines
calbec : 0.40s CPU ( 4159 calls, 0.000 s avg)
cft3 : 0.47s CPU ( 142 calls, 0.003 s avg)
cft3s : 14.11s CPU ( 55200 calls, 0.000 s avg)
interpolate : 0.14s CPU ( 38 calls, 0.004 s avg)
davcio : 0.01s CPU ( 3360 calls, 0.000 s avg)
calbec : 0.17s CPU ( 5101 calls, 0.000 s avg)
cft3 : 0.06s CPU ( 172 calls, 0.000 s avg)
cft3s : 3.39s CPU ( 67184 calls, 0.000 s avg)
interpolate : 0.02s CPU ( 46 calls, 0.000 s avg)
davcio : 0.03s CPU ( 4080 calls, 0.000 s avg)

188
examples/example08/run_example
View File

@ -53,7 +53,7 @@ for FILE in $BIN_LIST ; do
exit 1
fi
done
# check for pseudopotentials
for FILE in $PSEUDO_LIST ; do
if test ! -r $PSEUDO_DIR/$FILE ; then
@ -78,7 +78,7 @@ $ECHO " running projwfc.x as: $PROJWFC_COMMAND"
$ECHO " running kvecs_FS.x as: $KVECS_COMMAND"
$ECHO " running bands_FS.x as: $BANDS_COMMAND"
$ECHO
# clean TMP_DIR
$ECHO " cleaning $TMP_DIR...\c"
rm -rf $TMP_DIR/*
@ -100,8 +100,8 @@ cat > ni.scf.in << EOF
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
@ -190,8 +190,8 @@ cat > ni.dos.in << EOF
occupations='tetrahedra'
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
@ -230,10 +230,11 @@ $PROJWFC_COMMAND < ni.pdos.in > ni.pdos.out
check_failure $?
$ECHO " done"
$ECHO " Fermi Surface plot ...\c"
$ECHO " Fermi Surface plot Spin-Polarized case...\c"
# self-consistent calculation - spin-unpolarised this tie
cat > ni.scf.in << EOF
# self-consistent calculation - Spin-Polarized (SP) case
cat > ni.scf_SP.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
@ -244,34 +245,37 @@ cat > ni.scf.in << EOF
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.02
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation (no spin) ... \c"
$PW_COMMAND < ni.scf.in > ni.scf0.out
$ECHO " running the scf calculation spin-polarization ... \c"
$PW_COMMAND < ni.scf_SP.in > ni.scf0.SP.out
check_failure $?
$ECHO " done"
#
# prepare input file ni.fs.in
# prepare input file ni.fs_SP.in
#
Sysname='ni'
Calc_Type='FS'
nabc=' 12 12 12 '
nabc=' 16 16 16 '
n_start=3
n_last=6
#
E_Fermi=`grep Fermi ni.scf0.out | cut -c 26-36`
E_Fermi=`grep Fermi ni.scf0.SP.out | cut -c 26-36`
a1=`grep 'b(1)' ni.scf.out | cut -c 24-54`
a2=`grep 'b(2)' ni.scf.out | cut -c 24-54`
a3=`grep 'b(3)' ni.scf.out | cut -c 24-54`
@ -287,7 +291,7 @@ EOF
$KVECS_COMMAND < kvecs_FS.in > kvecs_FS.out
check_failure $?
cat > ni.fs.in << EOF
cat > ni.fs_SP.in << EOF
&control
calculation='nscf'
prefix='ni',
@ -295,12 +299,20 @@ cat > ni.fs.in << EOF
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0, nbnd=8
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
nspin=2,
starting_magnetization(1)=0.8
/
&electrons
conv_thr = 1.0e-8
mixing_beta = 0.7
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
@ -309,34 +321,148 @@ ATOMIC_POSITIONS
K_POINTS
EOF
cat kvecs_$Sysname >> ni.fs.in
cat kvecs_$Sysname >> ni.fs_SP.in
# input file ni.fs.in ready
$ECHO " running the Fermi Surface calculation ... \c"
$PW_COMMAND < ni.fs.in > ni.fs.out
$PW_COMMAND < ni.fs_SP.in > ni.fs.SP.out
check_failure $?
$ECHO " done"
# prepare input data (input_FS, Bands.out) for bands_FS
mv ni.fs.out Bands.out
mv ni.fs.SP.out Bands_SP.out
cat > input_FS <<EOF
$n_start $n_last
$E_Fermi
$Sysname
$Calc_Type
$nabc
$a1
$a2
$a3
EOF
$BANDS_COMMAND > bands_fs.out
$BANDS_COMMAND <Bands_SP.out > bands_fs.out
check_failure $?
mv Bands.bxsf ni.fs.bxsf
mv Bands_FS_up.bxsf $Sysname.fs_up.bxsf
mv Bands_FS_down.bxsf $Sysname.fs_down.bxsf
$ECHO " Fermi surface plot: use 'xcrysden --bxsf ni.fs.bxsf' to plot ...\c"
##################
$ECHO " Fermi Surface plot Non-Spin-Polarized (NSP) case...\c"
# self-consistent calculation - Non-Spin-Polarised case
cat > ni.scf_NSP.in << EOF
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2, celldm(1) =6.48, nat=1, ntyp=1,
ecutwfc = 24.0, ecutrho = 288.0,
occupations='smearing',
smearing='methfessel-paxton',
degauss=0.02
/
&electrons
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS {automatic}
8 8 8 0 0 0
EOF
$ECHO " running the scf calculation non spin-polarized case ... \c"
$PW_COMMAND < ni.scf_NSP.in > ni.scf0.NSP.out
check_failure $?
$ECHO " done"
#
# prepare input file ni.fs.in
#
Sysname='ni'
nabc=' 16 16 16 '
n_start=3
n_last=6
#
E_Fermi=`grep Fermi ni.scf0.NSP.out | cut -c 26-36`
a1=`grep 'b(1)' ni.scf.out | cut -c 24-54`
a2=`grep 'b(2)' ni.scf.out | cut -c 24-54`
a3=`grep 'b(3)' ni.scf.out | cut -c 24-54`
cat > kvecs_FS.in <<EOF
$a1
$a2
$a3
$nabc
$Sysname
EOF
$KVECS_COMMAND < kvecs_FS.in > kvecs_FS.out
cat > ni.fs_NSP.in << EOF
&control
calculation='nscf'
prefix='ni',
pseudo_dir = '$PSEUDO_DIR/',
outdir='$TMP_DIR/'
/
&system
ibrav=2,
celldm(1) =6.48,
nat=1,
ntyp=1,
ecutwfc = 24.0,
ecutrho = 288.0,
nbnd=8
/
&electrons
diagonalization='cg'
conv_thr = 1.0e-10
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ni 58.69 NiUS.RRKJ3.UPF
ATOMIC_POSITIONS
Ni 0.0 0.0 0.0
K_POINTS
EOF
cat kvecs_$Sysname >> ni.fs_NSP.in
# input file ni.fs.in ready
$ECHO " running the Fermi Surface calculation ... \c"
$PW_COMMAND < ni.fs_NSP.in > ni.fs_NSP.out
check_failure $?
$ECHO " done"
# prepare input data (input_FS, Bands.out) for bands_FS
mv ni.fs_NSP.out Bands_NSP.out
cat > input_FS <<EOF
$n_start $n_last
$E_Fermi
$Sysname
$nabc
$a1
$a2
$a3
EOF
$BANDS_COMMAND < Bands_NSP.out > bands_fs.out
check_failure $?
mv Bands_FS.bxsf ni.fs_NSP.bxsf
$ECHO " Fermi surface plot: use 'xcrysden --bxsf ni.fs_NSP.bxsf' to plot ...\c"
$ECHO " done"
$ECHO