3
0
mirror of https://github.com/triqs/dft_tools synced 2024-10-31 19:23:45 +01:00
dft_tools/test/python/elk/elk_bands_convert/BAND.OUT
AlynJ ce4aed3551
elk-interface bug fixes (#228)
updated the Elk interface to fix some minor bugs which arose for certain systems with equivalent atoms. I've also included new tests for this interface and collated all of these interface tests in the "test/python/elk" subdirectory.
2022-11-10 11:11:28 -05:00

452 lines
15 KiB
Plaintext

0.000000000 -2.402052584
0.4807738453E-01 -2.402051301
0.9615476907E-01 -2.402051079
0.1442321536 -2.402052243
0.1923095381 -2.402052550
0.2403869227 -2.402054184
0.2884643072 -2.402055296
0.3365416917 -2.402055491
0.3846190763 -2.402055965
0.4326964608 -2.402054160
0.000000000 -1.452830733
0.4807738453E-01 -1.452848356
0.9615476907E-01 -1.452957060
0.1442321536 -1.453138662
0.1923095381 -1.453335078
0.2403869227 -1.453561701
0.2884643072 -1.453770027
0.3365416917 -1.453925288
0.3846190763 -1.454037029
0.4326964608 -1.454067865
0.000000000 -1.452830733
0.4807738453E-01 -1.452812195
0.9615476907E-01 -1.452793198
0.1442321536 -1.452782485
0.1923095381 -1.452762263
0.2403869227 -1.452760513
0.2884643072 -1.452748227
0.3365416917 -1.452736728
0.3846190763 -1.452728729
0.4326964608 -1.452706748
0.000000000 -1.452830733
0.4807738453E-01 -1.452812195
0.9615476907E-01 -1.452793198
0.1442321536 -1.452782485
0.1923095381 -1.452762263
0.2403869227 -1.452760513
0.2884643072 -1.452748227
0.3365416917 -1.452736728
0.3846190763 -1.452728729
0.4326964608 -1.452706748
0.000000000 -1.265214082
0.4807738453E-01 -1.265176347
0.9615476907E-01 -1.265067845
0.1442321536 -1.264901449
0.1923095381 -1.264696900
0.2403869227 -1.264478764
0.2884643072 -1.264273306
0.3365416917 -1.264105455
0.3846190763 -1.263995754
0.4326964608 -1.263957612
0.000000000 -0.7220293254
0.4807738453E-01 -0.7220180749
0.9615476907E-01 -0.7221282937
0.1442321536 -0.7225761785
0.1923095381 -0.7235508329
0.2403869227 -0.7250184727
0.2884643072 -0.7266963011
0.3365416917 -0.7282066164
0.3846190763 -0.7292582596
0.4326964608 -0.7296271126
0.000000000 -0.6764257081
0.4807738453E-01 -0.6767301107
0.9615476907E-01 -0.6773834897
0.1442321536 -0.6778066755
0.1923095381 -0.6774570724
0.2403869227 -0.6762323432
0.2884643072 -0.6753574638
0.3365416917 -0.6751735428
0.3846190763 -0.6750509967
0.4326964608 -0.6749685207
0.000000000 -0.6764257081
0.4807738453E-01 -0.6763765872
0.9615476907E-01 -0.6762573969
0.1442321536 -0.6760739552
0.1923095381 -0.6758322844
0.2403869227 -0.6755800591
0.2884643072 -0.6744016793
0.3365416917 -0.6725020931
0.3846190763 -0.6710937877
0.4326964608 -0.6705483275
0.000000000 -0.6053317699
0.4807738453E-01 -0.6052588317
0.9615476907E-01 -0.6050485291
0.1442321536 -0.6047252972
0.1923095381 -0.6043267164
0.2403869227 -0.6039007378
0.2884643072 -0.6034986755
0.3365416917 -0.6031690997
0.3846190763 -0.6029529915
0.4326964608 -0.6028738174
0.000000000 -0.6053317699
0.4807738453E-01 -0.6052588317
0.9615476907E-01 -0.6050485291
0.1442321536 -0.6047252972
0.1923095381 -0.6043267164
0.2403869227 -0.6039007378
0.2884643072 -0.6034986755
0.3365416917 -0.6031690997
0.3846190763 -0.6029529915
0.4326964608 -0.6028738174
0.000000000 -0.6053317699
0.4807738453E-01 -0.6043822378
0.9615476907E-01 -0.6017573231
0.1442321536 -0.5979986281
0.1923095381 -0.5937668646
0.2403869227 -0.5896246866
0.2884643072 -0.5860170186
0.3365416917 -0.5832480394
0.3846190763 -0.5815292783
0.4326964608 -0.5809446034
0.000000000 -0.1971014892
0.4807738453E-01 -0.1988298038
0.9615476907E-01 -0.2037829167
0.1442321536 -0.2112568257
0.1923095381 -0.2205012405
0.2403869227 -0.2304612987
0.2884643072 -0.2397727907
0.3365416917 -0.2472508886
0.3846190763 -0.2521891103
0.4326964608 -0.2536750614
0.000000000 -0.1971014892
0.4807738453E-01 -0.1971736325
0.9615476907E-01 -0.1973880871
0.1442321536 -0.1977004190
0.1923095381 -0.1980312740
0.2403869227 -0.1983450524
0.2884643072 -0.1985049353
0.3365416917 -0.1984930071
0.3846190763 -0.1983600718
0.4326964608 -0.1977407574
0.000000000 -0.1971014892
0.4807738453E-01 -0.1971736325
0.9615476907E-01 -0.1973880871
0.1442321536 -0.1977004190
0.1923095381 -0.1980312740
0.2403869227 -0.1983450524
0.2884643072 -0.1985049353
0.3365416917 -0.1984930071
0.3846190763 -0.1983600718
0.4326964608 -0.1977407574
0.000000000 -0.1247985089
0.4807738453E-01 -0.1268322419
0.9615476907E-01 -0.1324135915
0.1442321536 -0.1401819971
0.1923095381 -0.1486364810
0.2403869227 -0.1567674963
0.2884643072 -0.1637685237
0.3365416917 -0.1691979296
0.3846190763 -0.1727126875
0.4326964608 -0.1743134701
0.000000000 -0.1247985089
0.4807738453E-01 -0.1268322419
0.9615476907E-01 -0.1324135915
0.1442321536 -0.1401819971
0.1923095381 -0.1486364810
0.2403869227 -0.1567674963
0.2884643072 -0.1637685237
0.3365416917 -0.1691979296
0.3846190763 -0.1726870044
0.4326964608 -0.1736477034
0.000000000 -0.1247985089
0.4807738453E-01 -0.1259188553
0.9615476907E-01 -0.1292173851
0.1442321536 -0.1340620441
0.1923095381 -0.1395160334
0.2403869227 -0.1497589351
0.2884643072 -0.1603653867
0.3365416917 -0.1679267461
0.3846190763 -0.1726870044
0.4326964608 -0.1736477034
0.000000000 -0.9367749408E-01
0.4807738453E-01 -0.9760775524E-01
0.9615476907E-01 -0.1084545495
0.1442321536 -0.1224761697
0.1923095381 -0.1367293529
0.2403869227 -0.1449920954
0.2884643072 -0.1500316033
0.3365416917 -0.1539568756
0.3846190763 -0.1564436551
0.4326964608 -0.1569993200
0.000000000 -0.9367749408E-01
0.4807738453E-01 -0.9479876508E-01
0.9615476907E-01 -0.9748445531E-01
0.1442321536 -0.1004342216
0.1923095381 -0.1030975271
0.2403869227 -0.1054889032
0.2884643072 -0.1074185668
0.3365416917 -0.1087261150
0.3846190763 -0.1096264740
0.4326964608 -0.1098802938
0.000000000 -0.9367749408E-01
0.4807738453E-01 -0.9479876508E-01
0.9615476907E-01 -0.9748445531E-01
0.1442321536 -0.1004342216
0.1923095381 -0.1030975271
0.2403869227 -0.1054889032
0.2884643072 -0.1074185668
0.3365416917 -0.1087261150
0.3846190763 -0.1096264740
0.4326964608 -0.1098802938
0.000000000 -0.4240136540E-01
0.4807738453E-01 -0.4223356256E-01
0.9615476907E-01 -0.4174141378E-01
0.1442321536 -0.4115614939E-01
0.1923095381 -0.4043556968E-01
0.2403869227 -0.3967900950E-01
0.2884643072 -0.3894271783E-01
0.3365416917 -0.3833381765E-01
0.3846190763 -0.3792979972E-01
0.4326964608 -0.3768897009E-01
0.000000000 -0.4240136540E-01
0.4807738453E-01 -0.3868320657E-01
0.9615476907E-01 -0.2969102537E-01
0.1442321536 -0.1813310856E-01
0.1923095381 -0.5650066274E-02
0.2403869227 0.5808987836E-02
0.2884643072 0.1596761791E-01
0.3365416917 0.2387501823E-01
0.3846190763 0.2886278972E-01
0.4326964608 0.3076225426E-01
0.000000000 -0.4240136540E-01
0.4807738453E-01 -0.3868320657E-01
0.9615476907E-01 -0.2969102537E-01
0.1442321536 -0.1813310856E-01
0.1923095381 -0.5650066274E-02
0.2403869227 0.5808987836E-02
0.2884643072 0.1596761791E-01
0.3365416917 0.2387501823E-01
0.3846190763 0.2886278972E-01
0.4326964608 0.3076225426E-01
0.000000000 0.4159777457E-01
0.4807738453E-01 0.4167568866E-01
0.9615476907E-01 0.4175549686E-01
0.1442321536 0.4185379147E-01
0.1923095381 0.4200156220E-01
0.2403869227 0.4192837139E-01
0.2884643072 0.4200136881E-01
0.3365416917 0.4205867930E-01
0.3846190763 0.4209809894E-01
0.4326964608 0.4223671311E-01
0.000000000 0.4159777457E-01
0.4807738453E-01 0.4588554936E-01
0.9615476907E-01 0.5695330837E-01
0.1442321536 0.7124248349E-01
0.1923095381 0.8607823447E-01
0.2403869227 0.9989872104E-01
0.2884643072 0.1112738487
0.3365416917 0.1198843257
0.3846190763 0.1251298923
0.4326964608 0.1270286400
0.000000000 0.1468251424
0.4807738453E-01 0.1492101835
0.9615476907E-01 0.1561597649
0.1442321536 0.1670792548
0.1923095381 0.1808735019
0.2403869227 0.1960080043
0.2884643072 0.2106678242
0.3365416917 0.2231514790
0.3846190763 0.2314462928
0.4326964608 0.2343875680
0.000000000 0.1468251424
0.4807738453E-01 0.1494075992
0.9615476907E-01 0.1568363849
0.1442321536 0.1682451169
0.1923095381 0.1824398553
0.2403869227 0.1979455841
0.2884643072 0.2128039424
0.3365416917 0.2253464316
0.3846190763 0.2337994693
0.4326964608 0.2369226732
0.000000000 0.1605483338
0.4807738453E-01 0.1633830947
0.9615476907E-01 0.1717114063
0.1442321536 0.1852143356
0.1923095381 0.2033386721
0.2403869227 0.2256172747
0.2884643072 0.2512455949
0.3365416917 0.2783133264
0.3846190763 0.3018295105
0.4326964608 0.3070190419
0.000000000 0.3151897771
0.4807738453E-01 0.3149712436
0.9615476907E-01 0.3143122479
0.1442321536 0.3132690829
0.1923095381 0.3119637455
0.2403869227 0.3105376479
0.2884643072 0.3091696843
0.3365416917 0.3080338818
0.3846190763 0.3072787497
0.4326964608 0.3121389686
0.000000000 0.3151897771
0.4807738453E-01 0.3168855886
0.9615476907E-01 0.3217227919
0.1442321536 0.3291458709
0.1923095381 0.3382736350
0.2403869227 0.3479572949
0.2884643072 0.3570674043
0.3365416917 0.3644652693
0.3846190763 0.3692807626
0.4326964608 0.3713310028
0.000000000 0.3151897771
0.4807738453E-01 0.3168855886
0.9615476907E-01 0.3217227919
0.1442321536 0.3291458709
0.1923095381 0.3382736350
0.2403869227 0.3479572949
0.2884643072 0.3570674043
0.3365416917 0.3644652693
0.3846190763 0.3692807626
0.4326964608 0.3713310028
0.000000000 0.4786107878
0.4807738453E-01 0.4788339757
0.9615476907E-01 0.4791394962
0.1442321536 0.4787598337
0.1923095381 0.4766870432
0.2403869227 0.4726608774
0.2884643072 0.4672471697
0.3365416917 0.4622626703
0.3846190763 0.4599940509
0.4326964608 0.4620668478
0.000000000 0.5596916627
0.4807738453E-01 0.5594901111
0.9615476907E-01 0.5589167751
0.1442321536 0.5581197871
0.1923095381 0.5572916636
0.2403869227 0.5566511120
0.2884643072 0.5550801616
0.3365416917 0.5239148044
0.3846190763 0.4909748167
0.4326964608 0.4740915206
0.000000000 0.5596916627
0.4807738453E-01 0.5594901111
0.9615476907E-01 0.5589167751
0.1442321536 0.5581197871
0.1923095381 0.5572916636
0.2403869227 0.5566511120
0.2884643072 0.5563945944
0.3365416917 0.5565236483
0.3846190763 0.5568224871
0.4326964608 0.5571161445
0.000000000 0.5596916627
0.4807738453E-01 0.5599447235
0.9615476907E-01 0.5610088099
0.1442321536 0.5636982921
0.1923095381 0.5673839043
0.2403869227 0.5683634181
0.2884643072 0.5563945944
0.3365416917 0.5565236483
0.3846190763 0.5568224871
0.4326964608 0.5571161445
0.000000000 0.7441200492
0.4807738453E-01 0.7257632683
0.9615476907E-01 0.6988530625
0.1442321536 0.6742074198
0.1923095381 0.6530723192
0.2403869227 0.6357314897
0.2884643072 0.6222713449
0.3365416917 0.6127010003
0.3846190763 0.6069725345
0.4326964608 0.6050979383
0.000000000 0.7853140779
0.4807738453E-01 0.7827009082
0.9615476907E-01 0.7762393623
0.1442321536 0.7610466642
0.1923095381 0.7404514452
0.2403869227 0.6981861501
0.2884643072 0.6726938706
0.3365416917 0.6765765434
0.3846190763 0.6692157686
0.4326964608 0.6652290617
0.000000000 0.7853140779
0.4807738453E-01 0.7827009082
0.9615476907E-01 0.7762393623
0.1442321536 0.7673194463
0.1923095381 0.7468403792
0.2403869227 0.7184048257
0.2884643072 0.6976861955
0.3365416917 0.6805690835
0.3846190763 0.6966823750
0.4326964608 0.7155178674
0.000000000 0.7853140779
0.4807738453E-01 0.7892692697
0.9615476907E-01 0.7780438532
0.1442321536 0.7673194463
0.1923095381 0.7572030023
0.2403869227 0.7468664710
0.2884643072 0.7374430105
0.3365416917 0.7298453895
0.3846190763 0.7248341304
0.4326964608 0.7231320927
0.000000000 0.7931820359
0.4807738453E-01 0.7939998723
0.9615476907E-01 0.7953372879
0.1442321536 0.7963758166
0.1923095381 0.7572030023
0.2403869227 0.7468664710
0.2884643072 0.7374430105
0.3365416917 0.7298453895
0.3846190763 0.7248341304
0.4326964608 0.7231320927
0.000000000 0.7931820359
0.4807738453E-01 0.7939998723
0.9615476907E-01 0.7953372879
0.1442321536 0.7963758166
0.1923095381 0.7967224673
0.2403869227 0.7961076004
0.2884643072 0.7946741048
0.3365416917 0.7929079998
0.3846190763 0.7659287357
0.4326964608 0.7425290960