et209d
/
grogu
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

added data

Browse Source
class-solution
Daniel Pozsar 3 months ago
parent faac07d1f2
commit 2a10289fad
46 changed files with 85642 additions and 57 deletions
Show Stats Download Patch File Download Diff File

1
data/lat3_791/0_NORMAL_EXIT
Unescape View File

@ -0,0 +1 @@
SIESTA completed, MPI exit: 0

4
data/lat3_791/BASIS_ENTHALPY
Unescape View File

@ -0,0 +1,4 @@
-2878.0655830244073
The above number is the electronic (free)energy: -2887.7690769348492
Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa)
times the orbital volume (in Bohr**3): 52457.833503994734

4
data/lat3_791/BASIS_HARRIS_ENTHALPY
Unescape View File

@ -0,0 +1,4 @@
-2878.0654643176349
The above number is the electronic (free) harris energy: -2887.7689582280768
Plus the pressure : 1.3595453680289311E-005 ( 0.20000000000000001 GPa)
times the orbital volume (in Bohr**3): 52457.833503994734

384
data/lat3_791/CLOCK
Unescape View File

@ -0,0 +1,384 @@
Start of run 0.000
-------------- end of scf step 56.978
-------------- end of scf step 64.924
-------------- end of scf step 72.987
-------------- end of scf step 80.904
-------------- end of scf step 88.821
-------------- end of scf step 96.737
-------------- end of scf step 104.683
-------------- end of scf step 112.640
-------------- end of scf step 120.582
-------------- end of scf step 128.524
-------------- end of scf step 136.457
-------------- end of scf step 144.411
-------------- end of scf step 152.358
-------------- end of scf step 160.363
-------------- end of scf step 168.352
-------------- end of scf step 176.304
-------------- end of scf step 184.251
-------------- end of scf step 192.213
-------------- end of scf step 200.170
-------------- end of scf step 208.114
-------------- end of scf step 216.053
-------------- end of scf step 224.017
-------------- end of scf step 231.935
-------------- end of scf step 239.863
-------------- end of scf step 248.322
-------------- end of scf step 256.303
-------------- end of scf step 264.256
-------------- end of scf step 272.206
-------------- end of scf step 280.150
-------------- end of scf step 288.089
-------------- end of scf step 296.045
-------------- end of scf step 304.008
-------------- end of scf step 311.961
-------------- end of scf step 319.913
-------------- end of scf step 327.867
-------------- end of scf step 335.825
-------------- end of scf step 343.802
-------------- end of scf step 351.752
-------------- end of scf step 359.706
-------------- end of scf step 367.668
-------------- end of scf step 375.740
-------------- end of scf step 383.726
-------------- end of scf step 391.662
-------------- end of scf step 399.569
-------------- end of scf step 407.524
-------------- end of scf step 415.483
-------------- end of scf step 423.441
-------------- end of scf step 431.406
-------------- end of scf step 439.350
-------------- end of scf step 447.299
-------------- end of scf step 455.236
-------------- end of scf step 463.207
-------------- end of scf step 471.154
-------------- end of scf step 479.088
-------------- end of scf step 487.047
-------------- end of scf step 495.021
-------------- end of scf step 502.995
-------------- end of scf step 510.939
-------------- end of scf step 518.898
-------------- end of scf step 526.843
-------------- end of scf step 534.782
-------------- end of scf step 542.739
-------------- end of scf step 550.660
-------------- end of scf step 558.628
-------------- end of scf step 566.566
-------------- end of scf step 574.485
-------------- end of scf step 582.421
-------------- end of scf step 590.349
-------------- end of scf step 598.269
-------------- end of scf step 606.208
-------------- end of scf step 614.151
-------------- end of scf step 622.104
-------------- end of scf step 630.054
-------------- end of scf step 637.984
-------------- end of scf step 645.938
-------------- end of scf step 653.941
-------------- end of scf step 661.887
-------------- end of scf step 669.816
-------------- end of scf step 677.785
-------------- end of scf step 685.709
-------------- end of scf step 693.620
-------------- end of scf step 701.590
-------------- end of scf step 709.539
-------------- end of scf step 718.443
-------------- end of scf step 726.373
-------------- end of scf step 734.353
-------------- end of scf step 742.316
-------------- end of scf step 750.271
-------------- end of scf step 758.221
-------------- end of scf step 766.199
-------------- end of scf step 774.123
-------------- end of scf step 782.071
-------------- end of scf step 790.051
-------------- end of scf step 798.061
-------------- end of scf step 806.009
-------------- end of scf step 813.963
--- end of geometry step 1009.026
-------------- end of scf step 1035.442
-------------- end of scf step 1043.091
-------------- end of scf step 1050.845
-------------- end of scf step 1058.453
-------------- end of scf step 1066.077
-------------- end of scf step 1073.718
-------------- end of scf step 1081.385
-------------- end of scf step 1089.027
-------------- end of scf step 1096.637
-------------- end of scf step 1104.283
-------------- end of scf step 1111.959
-------------- end of scf step 1119.612
-------------- end of scf step 1127.210
-------------- end of scf step 1134.851
-------------- end of scf step 1142.643
-------------- end of scf step 1150.278
-------------- end of scf step 1157.902
-------------- end of scf step 1165.540
-------------- end of scf step 1173.175
-------------- end of scf step 1180.805
-------------- end of scf step 1188.401
-------------- end of scf step 1196.127
-------------- end of scf step 1203.764
-------------- end of scf step 1211.387
-------------- end of scf step 1219.021
-------------- end of scf step 1226.641
-------------- end of scf step 1234.333
-------------- end of scf step 1241.929
--- end of geometry step 1437.577
-------------- end of scf step 1463.543
-------------- end of scf step 1470.916
-------------- end of scf step 1478.372
-------------- end of scf step 1485.737
-------------- end of scf step 1493.108
-------------- end of scf step 1500.480
-------------- end of scf step 1507.894
-------------- end of scf step 1515.241
-------------- end of scf step 1522.591
-------------- end of scf step 1529.965
-------------- end of scf step 1537.311
-------------- end of scf step 1544.727
-------------- end of scf step 1552.082
-------------- end of scf step 1559.426
-------------- end of scf step 1566.789
-------------- end of scf step 1574.163
-------------- end of scf step 1581.532
-------------- end of scf step 1588.883
-------------- end of scf step 1596.245
-------------- end of scf step 1603.698
-------------- end of scf step 1611.077
-------------- end of scf step 1618.462
-------------- end of scf step 1625.858
-------------- end of scf step 1633.226
-------------- end of scf step 1640.589
-------------- end of scf step 1647.938
-------------- end of scf step 1655.320
-------------- end of scf step 1662.699
-------------- end of scf step 1670.069
-------------- end of scf step 1677.435
-------------- end of scf step 1684.780
-------------- end of scf step 1692.172
-------------- end of scf step 1699.533
-------------- end of scf step 1706.908
-------------- end of scf step 1714.277
-------------- end of scf step 1721.685
-------------- end of scf step 1729.045
-------------- end of scf step 1736.418
-------------- end of scf step 1743.779
-------------- end of scf step 1751.178
-------------- end of scf step 1758.540
-------------- end of scf step 1765.885
-------------- end of scf step 1773.257
-------------- end of scf step 1780.621
-------------- end of scf step 1788.005
-------------- end of scf step 1795.374
-------------- end of scf step 1802.780
--- end of geometry step 2000.647
-------------- end of scf step 2026.475
-------------- end of scf step 2033.847
-------------- end of scf step 2041.191
-------------- end of scf step 2048.534
-------------- end of scf step 2055.881
-------------- end of scf step 2063.244
-------------- end of scf step 2070.593
-------------- end of scf step 2077.919
-------------- end of scf step 2085.269
-------------- end of scf step 2092.625
-------------- end of scf step 2099.973
-------------- end of scf step 2107.296
-------------- end of scf step 2114.637
-------------- end of scf step 2121.955
-------------- end of scf step 2129.382
-------------- end of scf step 2136.719
-------------- end of scf step 2144.051
-------------- end of scf step 2151.390
-------------- end of scf step 2159.103
-------------- end of scf step 2166.415
--- end of geometry step 2356.565
-------------- end of scf step 2382.391
-------------- end of scf step 2389.758
-------------- end of scf step 2397.100
-------------- end of scf step 2404.449
-------------- end of scf step 2411.811
-------------- end of scf step 2419.151
-------------- end of scf step 2426.508
-------------- end of scf step 2433.820
-------------- end of scf step 2441.176
-------------- end of scf step 2448.522
-------------- end of scf step 2455.853
-------------- end of scf step 2463.189
-------------- end of scf step 2470.526
-------------- end of scf step 2477.839
-------------- end of scf step 2485.254
-------------- end of scf step 2492.571
-------------- end of scf step 2499.923
-------------- end of scf step 2507.237
-------------- end of scf step 2514.601
-------------- end of scf step 2521.966
-------------- end of scf step 2529.287
-------------- end of scf step 2536.636
-------------- end of scf step 2543.973
-------------- end of scf step 2551.313
-------------- end of scf step 2558.669
-------------- end of scf step 2566.004
-------------- end of scf step 2573.469
-------------- end of scf step 2580.814
-------------- end of scf step 2588.170
-------------- end of scf step 2595.483
-------------- end of scf step 2602.818
-------------- end of scf step 2610.175
-------------- end of scf step 2617.521
-------------- end of scf step 2624.864
-------------- end of scf step 2632.216
-------------- end of scf step 2639.522
-------------- end of scf step 2646.850
-------------- end of scf step 2654.156
-------------- end of scf step 2662.595
-------------- end of scf step 2669.963
-------------- end of scf step 2677.355
-------------- end of scf step 2684.696
-------------- end of scf step 2692.020
-------------- end of scf step 2699.337
-------------- end of scf step 2706.683
-------------- end of scf step 2713.992
-------------- end of scf step 2721.327
-------------- end of scf step 2728.635
--- end of geometry step 2917.265
-------------- end of scf step 2943.048
-------------- end of scf step 2950.420
-------------- end of scf step 2957.735
-------------- end of scf step 2965.075
-------------- end of scf step 2972.406
-------------- end of scf step 2979.737
-------------- end of scf step 2987.060
-------------- end of scf step 2994.399
-------------- end of scf step 3001.756
-------------- end of scf step 3009.090
-------------- end of scf step 3016.428
-------------- end of scf step 3023.745
-------------- end of scf step 3031.089
-------------- end of scf step 3038.425
-------------- end of scf step 3045.751
-------------- end of scf step 3053.151
-------------- end of scf step 3060.493
-------------- end of scf step 3067.806
-------------- end of scf step 3075.138
-------------- end of scf step 3082.461
-------------- end of scf step 3089.777
-------------- end of scf step 3097.101
-------------- end of scf step 3104.460
-------------- end of scf step 3111.788
-------------- end of scf step 3119.137
-------------- end of scf step 3126.496
-------------- end of scf step 3133.835
--- end of geometry step 3320.974
-------------- end of scf step 3346.762
-------------- end of scf step 3354.120
-------------- end of scf step 3361.540
-------------- end of scf step 3368.895
-------------- end of scf step 3376.263
-------------- end of scf step 3383.627
-------------- end of scf step 3391.020
-------------- end of scf step 3398.367
-------------- end of scf step 3405.715
-------------- end of scf step 3413.101
-------------- end of scf step 3420.512
-------------- end of scf step 3427.888
-------------- end of scf step 3435.281
-------------- end of scf step 3442.662
-------------- end of scf step 3450.062
-------------- end of scf step 3457.412
-------------- end of scf step 3464.772
-------------- end of scf step 3472.132
-------------- end of scf step 3479.519
-------------- end of scf step 3486.941
-------------- end of scf step 3494.312
-------------- end of scf step 3501.653
-------------- end of scf step 3509.011
-------------- end of scf step 3516.350
-------------- end of scf step 3523.704
-------------- end of scf step 3531.084
-------------- end of scf step 3538.452
--- end of geometry step 3721.863
-------------- end of scf step 3747.632
-------------- end of scf step 3755.009
-------------- end of scf step 3762.372
-------------- end of scf step 3769.734
-------------- end of scf step 3777.067
-------------- end of scf step 3784.425
-------------- end of scf step 3791.777
-------------- end of scf step 3799.125
-------------- end of scf step 3806.482
-------------- end of scf step 3813.812
-------------- end of scf step 3821.185
-------------- end of scf step 3828.513
-------------- end of scf step 3835.871
-------------- end of scf step 3843.224
-------------- end of scf step 3850.641
-------------- end of scf step 3858.045
-------------- end of scf step 3865.619
-------------- end of scf step 3872.968
-------------- end of scf step 3880.306
-------------- end of scf step 3887.668
-------------- end of scf step 3895.018
-------------- end of scf step 3902.366
-------------- end of scf step 3909.681
-------------- end of scf step 3917.004
-------------- end of scf step 3924.330
-------------- end of scf step 3931.678
--- end of geometry step 4121.337
-------------- end of scf step 4147.131
-------------- end of scf step 4154.513
-------------- end of scf step 4161.864
-------------- end of scf step 4169.450
-------------- end of scf step 4176.820
-------------- end of scf step 4184.180
-------------- end of scf step 4191.587
-------------- end of scf step 4198.929
-------------- end of scf step 4206.312
-------------- end of scf step 4213.671
-------------- end of scf step 4221.102
-------------- end of scf step 4228.474
-------------- end of scf step 4235.843
-------------- end of scf step 4243.204
-------------- end of scf step 4250.585
-------------- end of scf step 4257.933
-------------- end of scf step 4265.301
-------------- end of scf step 4272.687
-------------- end of scf step 4280.044
-------------- end of scf step 4287.418
-------------- end of scf step 4294.761
-------------- end of scf step 4302.122
-------------- end of scf step 4309.508
-------------- end of scf step 4316.870
-------------- end of scf step 4324.243
-------------- end of scf step 4331.617
--- end of geometry step 4518.074
-------------- end of scf step 4543.812
-------------- end of scf step 4551.214
-------------- end of scf step 4558.566
-------------- end of scf step 4565.937
-------------- end of scf step 4573.306
-------------- end of scf step 4580.664
-------------- end of scf step 4588.051
-------------- end of scf step 4595.403
-------------- end of scf step 4602.786
-------------- end of scf step 4610.174
-------------- end of scf step 4617.553
-------------- end of scf step 4624.941
-------------- end of scf step 4632.348
-------------- end of scf step 4639.728
-------------- end of scf step 4647.117
-------------- end of scf step 4654.482
-------------- end of scf step 4661.852
-------------- end of scf step 4669.223
-------------- end of scf step 4676.651
-------------- end of scf step 4684.008
-------------- end of scf step 4691.378
-------------- end of scf step 4698.749
-------------- end of scf step 4706.128
-------------- end of scf step 4713.471
-------------- end of scf step 4720.839
-------------- end of scf step 4728.200
-------------- end of scf step 4735.555
--- end of geometry step 4920.824
End of run 4921.133

BIN
data/lat3_791/DM.nc
View File

Binary file not shown.

BIN
data/lat3_791/DMHS.nc
View File

Binary file not shown.

11
data/lat3_791/FORCE_STRESS
Unescape View File

@ -0,0 +1,11 @@
-212.2454450995
-0.000440621 0.000000034 -0.000000000
0.000000034 -0.000440569 0.000000000
-0.000000000 0.000000000 -0.000000866
6
3 52 -0.000008296 0.000004702 -0.000066458 Te
3 52 -0.000008304 0.000004703 0.000066384 Te
2 32 0.000002926 0.000004905 0.000000211 Ge
1 26 0.000003461 -0.000002064 0.000138667 Fe
1 26 0.000003470 -0.000002069 -0.000138555 Fe
1 26 0.000007559 -0.000010388 -0.000000222 Fe

8585
data/lat3_791/Fe.ion
View File

File diff suppressed because it is too large Load Diff

BIN
data/lat3_791/Fe.ion.nc
View File

Binary file not shown.

9295
data/lat3_791/Fe.ion.xml
View File

File diff suppressed because it is too large Load Diff

2832
data/lat3_791/Fe.psf
View File

File diff suppressed because it is too large Load Diff

0
data/lat3_791/Fe3GeTe2-uu.o70833
Unescape View File

54
data/lat3_791/Fe3GeTe2.BONDS
Unescape View File

@ -0,0 +1,54 @@
Neighbors of: 1 Te at: 3.5820 2.0681 24.3866
4 Fe 2.5750 Ang. Really at: 7.1640 0.0000 21.8231
4 Fe 2.5750 Ang. Really at: 3.5820 6.2042 21.8231
4 Fe 2.5750 Ang. Really at: -0.0000 0.0000 21.8231
6 Fe 2.6198 Ang. Really at: 3.5820 2.0681 19.4358
Neighbors of: 2 Te at: 3.5820 2.0681 14.4850
5 Fe 2.5750 Ang. Really at: 7.1640 0.0000 17.0486
5 Fe 2.5750 Ang. Really at: 3.5820 6.2042 17.0486
5 Fe 2.5750 Ang. Really at: -0.0000 0.0000 17.0486
6 Fe 2.6198 Ang. Really at: 3.5820 2.0681 19.4358
Neighbors of: 3 Ge at: -0.0000 4.1361 19.4358
6 Fe 2.1887 Ang. Really at: -3.5820 2.0681 19.4358
6 Fe 2.1887 Ang. Really at: 0.0000 8.2722 19.4358
6 Fe 2.1887 Ang. Really at: 3.5820 2.0681 19.4358
5 Fe 2.5271 Ang. Really at: -3.5820 6.2042 17.0486
4 Fe 2.5271 Ang. Really at: -3.5820 6.2042 21.8231
5 Fe 2.5271 Ang. Really at: 3.5820 6.2042 17.0486
4 Fe 2.5271 Ang. Really at: 3.5820 6.2042 21.8231
4 Fe 2.5271 Ang. Really at: -0.0000 0.0000 21.8231
5 Fe 2.5271 Ang. Really at: -0.0000 0.0000 17.0486
Neighbors of: 4 Fe at: 0.0000 0.0000 21.8231
5 Fe 2.5266 Ang. Really at: 0.0000 0.0000 17.0486
3 Ge 2.5271 Ang. Really at: 3.5820 -2.0681 19.4358
6 Fe 2.5271 Ang. Really at: -3.5820 2.0681 19.4358
3 Ge 2.5271 Ang. Really at: -3.5820 -2.0681 19.4358
6 Fe 2.5271 Ang. Really at: 3.5820 2.0681 19.4358
3 Ge 2.5271 Ang. Really at: -0.0000 4.1361 19.4358
6 Fe 2.5271 Ang. Really at: 0.0000 -4.1361 19.4358
1 Te 2.5750 Ang. Really at: -3.5820 2.0681 24.3866
1 Te 2.5750 Ang. Really at: 3.5820 2.0681 24.3866
1 Te 2.5750 Ang. Really at: 0.0000 -4.1361 24.3866
Neighbors of: 5 Fe at: 0.0000 0.0000 17.0486
4 Fe 2.5266 Ang. Really at: 0.0000 0.0000 21.8231
3 Ge 2.5271 Ang. Really at: 3.5820 -2.0681 19.4358
6 Fe 2.5271 Ang. Really at: -3.5820 2.0681 19.4358
3 Ge 2.5271 Ang. Really at: -3.5820 -2.0681 19.4358
3 Ge 2.5271 Ang. Really at: -0.0000 4.1361 19.4358
6 Fe 2.5271 Ang. Really at: 0.0000 -4.1361 19.4358
6 Fe 2.5271 Ang. Really at: 3.5820 2.0681 19.4358
2 Te 2.5750 Ang. Really at: -3.5820 2.0681 14.4850
2 Te 2.5750 Ang. Really at: 3.5820 2.0681 14.4850
2 Te 2.5750 Ang. Really at: 0.0000 -4.1361 14.4850
Neighbors of: 6 Fe at: 3.5820 2.0681 19.4358
3 Ge 2.1887 Ang. Really at: 3.5820 -2.0681 19.4358
3 Ge 2.1887 Ang. Really at: 7.1640 4.1361 19.4358
3 Ge 2.1887 Ang. Really at: -0.0000 4.1361 19.4358
5 Fe 2.5271 Ang. Really at: 7.1640 0.0000 17.0486
4 Fe 2.5271 Ang. Really at: 7.1640 0.0000 21.8231
4 Fe 2.5271 Ang. Really at: -0.0000 0.0000 21.8231
4 Fe 2.5271 Ang. Really at: 3.5820 6.2042 21.8231
5 Fe 2.5271 Ang. Really at: 3.5820 6.2042 17.0486
5 Fe 2.5271 Ang. Really at: -0.0000 0.0000 17.0486
1 Te 2.6198 Ang. Really at: 3.5820 2.0681 24.3866
2 Te 2.6198 Ang. Really at: 3.5820 2.0681 14.4850

54
data/lat3_791/Fe3GeTe2.BONDS_FINAL
Unescape View File

@ -0,0 +1,54 @@
Neighbors of: 1 Te at: 3.5821 2.0680 24.8872
4 Fe 2.6603 Ang. Really at: 7.1639 0.0000 22.0296
4 Fe 2.6603 Ang. Really at: 3.5820 6.2042 22.0296
4 Fe 2.6603 Ang. Really at: -0.0000 0.0000 22.0296
6 Fe 2.8848 Ang. Really at: 3.5819 2.0681 19.4358
Neighbors of: 2 Te at: 3.5821 2.0680 13.9844
5 Fe 2.6603 Ang. Really at: 7.1639 0.0000 16.8420
5 Fe 2.6603 Ang. Really at: 3.5820 6.2042 16.8420
5 Fe 2.6603 Ang. Really at: -0.0000 0.0000 16.8420
6 Fe 2.8848 Ang. Really at: 3.5819 2.0681 19.4358
Neighbors of: 3 Ge at: -0.0001 4.1361 19.4358
6 Fe 2.1887 Ang. Really at: 3.5819 2.0681 19.4358
6 Fe 2.1887 Ang. Really at: -3.5820 2.0681 19.4358
6 Fe 2.1887 Ang. Really at: -0.0001 8.2723 19.4358
4 Fe 2.5835 Ang. Really at: -3.5820 6.2042 22.0296
5 Fe 2.5835 Ang. Really at: -3.5820 6.2042 16.8420
4 Fe 2.5835 Ang. Really at: -0.0000 0.0000 22.0296
5 Fe 2.5835 Ang. Really at: -0.0000 0.0000 16.8420
4 Fe 2.5835 Ang. Really at: 3.5820 6.2042 22.0296
5 Fe 2.5835 Ang. Really at: 3.5820 6.2042 16.8420
Neighbors of: 4 Fe at: -0.0000 0.0000 22.0296
3 Ge 2.5835 Ang. Really at: 3.5819 -2.0680 19.4358
6 Fe 2.5835 Ang. Really at: -0.0001 -4.1361 19.4358
6 Fe 2.5835 Ang. Really at: 3.5819 2.0681 19.4358
3 Ge 2.5835 Ang. Really at: -0.0001 4.1361 19.4358
3 Ge 2.5835 Ang. Really at: -3.5820 -2.0680 19.4358
6 Fe 2.5835 Ang. Really at: -3.5820 2.0681 19.4358
1 Te 2.6603 Ang. Really at: -3.5819 2.0680 24.8872
1 Te 2.6603 Ang. Really at: 0.0001 -4.1362 24.8872
1 Te 2.6603 Ang. Really at: 3.5821 2.0680 24.8872
5 Fe 2.7452 Ang. Really at: -0.0000 0.0000 16.8420
Neighbors of: 5 Fe at: -0.0000 0.0000 16.8420
3 Ge 2.5835 Ang. Really at: 3.5819 -2.0680 19.4358
6 Fe 2.5835 Ang. Really at: -0.0001 -4.1361 19.4358
6 Fe 2.5835 Ang. Really at: 3.5819 2.0681 19.4358
3 Ge 2.5835 Ang. Really at: -0.0001 4.1361 19.4358
3 Ge 2.5835 Ang. Really at: -3.5820 -2.0680 19.4358
6 Fe 2.5835 Ang. Really at: -3.5820 2.0681 19.4358
2 Te 2.6603 Ang. Really at: -3.5819 2.0680 13.9844
2 Te 2.6603 Ang. Really at: 0.0001 -4.1362 13.9844
2 Te 2.6603 Ang. Really at: 3.5821 2.0680 13.9844
4 Fe 2.7452 Ang. Really at: -0.0000 0.0000 22.0296
Neighbors of: 6 Fe at: 3.5819 2.0681 19.4358
3 Ge 2.1887 Ang. Really at: -0.0001 4.1361 19.4358
3 Ge 2.1887 Ang. Really at: 7.1639 4.1361 19.4358
3 Ge 2.1887 Ang. Really at: 3.5819 -2.0680 19.4358
5 Fe 2.5835 Ang. Really at: 3.5820 6.2042 16.8420
4 Fe 2.5835 Ang. Really at: 3.5820 6.2042 22.0296
5 Fe 2.5835 Ang. Really at: -0.0000 0.0000 16.8420
4 Fe 2.5835 Ang. Really at: -0.0000 0.0000 22.0296
5 Fe 2.5835 Ang. Really at: 7.1639 0.0000 16.8420
4 Fe 2.5835 Ang. Really at: 7.1639 0.0000 22.0296
2 Te 2.8848 Ang. Really at: 3.5821 2.0680 13.9844
1 Te 2.8848 Ang. Really at: 3.5821 2.0680 24.8872

BIN
data/lat3_791/Fe3GeTe2.CG
View File

Binary file not shown.

BIN
data/lat3_791/Fe3GeTe2.DM
View File

Binary file not shown.

6802
data/lat3_791/Fe3GeTe2.EIG
View File

File diff suppressed because it is too large Load Diff

7
data/lat3_791/Fe3GeTe2.FA
Unescape View File

@ -0,0 +1,7 @@
6
1 -0.213288755E-03 0.120893656E-03 -0.170870812E-02
2 -0.213504225E-03 0.120925709E-03 0.170682722E-02
3 0.752288685E-04 0.126106737E-03 0.542257568E-05
4 0.889750211E-04 -0.530722382E-04 0.356529467E-02
5 0.892185575E-04 -0.531843149E-04 -0.356242755E-02
6 0.194346389E-03 -0.267078038E-03 -0.570004453E-05

BIN
data/lat3_791/Fe3GeTe2.HSX
View File

Binary file not shown.

401
data/lat3_791/Fe3GeTe2.KP
Unescape View File

@ -0,0 +1,401 @@
400
1 -0.394675E+00 -0.683597E+00 0.000000E+00 0.250000E-02
2 -0.350822E+00 -0.658279E+00 0.000000E+00 0.250000E-02
3 -0.306969E+00 -0.632960E+00 0.000000E+00 0.250000E-02
4 -0.263117E+00 -0.607642E+00 0.000000E+00 0.250000E-02
5 -0.219264E+00 -0.582323E+00 0.000000E+00 0.250000E-02
6 -0.175411E+00 -0.557005E+00 0.000000E+00 0.250000E-02
7 -0.131558E+00 -0.531687E+00 0.000000E+00 0.250000E-02
8 -0.877055E-01 -0.506368E+00 0.000000E+00 0.250000E-02
9 -0.438528E-01 -0.481050E+00 0.000000E+00 0.250000E-02
10 0.000000E+00 -0.455731E+00 0.000000E+00 0.250000E-02
11 0.438528E-01 -0.430413E+00 0.000000E+00 0.250000E-02
12 0.877055E-01 -0.405095E+00 0.000000E+00 0.250000E-02
13 0.131558E+00 -0.379776E+00 0.000000E+00 0.250000E-02
14 0.175411E+00 -0.354458E+00 0.000000E+00 0.250000E-02
15 0.219264E+00 -0.329139E+00 0.000000E+00 0.250000E-02
16 0.263117E+00 -0.303821E+00 0.000000E+00 0.250000E-02
17 0.306969E+00 -0.278503E+00 0.000000E+00 0.250000E-02
18 0.350822E+00 -0.253184E+00 0.000000E+00 0.250000E-02
19 0.394675E+00 -0.227866E+00 0.000000E+00 0.250000E-02
20 0.438528E+00 -0.202547E+00 0.000000E+00 0.250000E-02
21 -0.394675E+00 -0.632960E+00 0.000000E+00 0.250000E-02
22 -0.350822E+00 -0.607642E+00 0.000000E+00 0.250000E-02
23 -0.306969E+00 -0.582323E+00 0.000000E+00 0.250000E-02
24 -0.263117E+00 -0.557005E+00 0.000000E+00 0.250000E-02
25 -0.219264E+00 -0.531687E+00 0.000000E+00 0.250000E-02
26 -0.175411E+00 -0.506368E+00 0.000000E+00 0.250000E-02
27 -0.131558E+00 -0.481050E+00 0.000000E+00 0.250000E-02
28 -0.877055E-01 -0.455731E+00 0.000000E+00 0.250000E-02
29 -0.438528E-01 -0.430413E+00 0.000000E+00 0.250000E-02
30 0.000000E+00 -0.405095E+00 0.000000E+00 0.250000E-02
31 0.438528E-01 -0.379776E+00 0.000000E+00 0.250000E-02
32 0.877055E-01 -0.354458E+00 0.000000E+00 0.250000E-02
33 0.131558E+00 -0.329139E+00 0.000000E+00 0.250000E-02
34 0.175411E+00 -0.303821E+00 0.000000E+00 0.250000E-02
35 0.219264E+00 -0.278503E+00 0.000000E+00 0.250000E-02
36 0.263117E+00 -0.253184E+00 0.000000E+00 0.250000E-02
37 0.306969E+00 -0.227866E+00 0.000000E+00 0.250000E-02
38 0.350822E+00 -0.202547E+00 0.000000E+00 0.250000E-02
39 0.394675E+00 -0.177229E+00 0.000000E+00 0.250000E-02
40 0.438528E+00 -0.151910E+00 0.000000E+00 0.250000E-02
41 -0.394675E+00 -0.582323E+00 0.000000E+00 0.250000E-02
42 -0.350822E+00 -0.557005E+00 0.000000E+00 0.250000E-02
43 -0.306969E+00 -0.531687E+00 0.000000E+00 0.250000E-02
44 -0.263117E+00 -0.506368E+00 0.000000E+00 0.250000E-02
45 -0.219264E+00 -0.481050E+00 0.000000E+00 0.250000E-02
46 -0.175411E+00 -0.455731E+00 0.000000E+00 0.250000E-02
47 -0.131558E+00 -0.430413E+00 0.000000E+00 0.250000E-02
48 -0.877055E-01 -0.405095E+00 0.000000E+00 0.250000E-02
49 -0.438528E-01 -0.379776E+00 0.000000E+00 0.250000E-02
50 0.000000E+00 -0.354458E+00 0.000000E+00 0.250000E-02
51 0.438528E-01 -0.329139E+00 0.000000E+00 0.250000E-02
52 0.877055E-01 -0.303821E+00 0.000000E+00 0.250000E-02
53 0.131558E+00 -0.278503E+00 0.000000E+00 0.250000E-02
54 0.175411E+00 -0.253184E+00 0.000000E+00 0.250000E-02
55 0.219264E+00 -0.227866E+00 0.000000E+00 0.250000E-02
56 0.263117E+00 -0.202547E+00 0.000000E+00 0.250000E-02
57 0.306969E+00 -0.177229E+00 0.000000E+00 0.250000E-02
58 0.350822E+00 -0.151910E+00 0.000000E+00 0.250000E-02
59 0.394675E+00 -0.126592E+00 0.000000E+00 0.250000E-02
60 0.438528E+00 -0.101274E+00 0.000000E+00 0.250000E-02
61 -0.394675E+00 -0.531687E+00 0.000000E+00 0.250000E-02
62 -0.350822E+00 -0.506368E+00 0.000000E+00 0.250000E-02
63 -0.306969E+00 -0.481050E+00 0.000000E+00 0.250000E-02
64 -0.263117E+00 -0.455731E+00 0.000000E+00 0.250000E-02
65 -0.219264E+00 -0.430413E+00 0.000000E+00 0.250000E-02
66 -0.175411E+00 -0.405095E+00 0.000000E+00 0.250000E-02
67 -0.131558E+00 -0.379776E+00 0.000000E+00 0.250000E-02
68 -0.877055E-01 -0.354458E+00 0.000000E+00 0.250000E-02
69 -0.438528E-01 -0.329139E+00 0.000000E+00 0.250000E-02
70 0.000000E+00 -0.303821E+00 0.000000E+00 0.250000E-02
71 0.438528E-01 -0.278503E+00 0.000000E+00 0.250000E-02
72 0.877055E-01 -0.253184E+00 0.000000E+00 0.250000E-02
73 0.131558E+00 -0.227866E+00 0.000000E+00 0.250000E-02
74 0.175411E+00 -0.202547E+00 0.000000E+00 0.250000E-02
75 0.219264E+00 -0.177229E+00 0.000000E+00 0.250000E-02
76 0.263117E+00 -0.151910E+00 0.000000E+00 0.250000E-02
77 0.306969E+00 -0.126592E+00 0.000000E+00 0.250000E-02
78 0.350822E+00 -0.101274E+00 0.000000E+00 0.250000E-02
79 0.394675E+00 -0.759552E-01 0.000000E+00 0.250000E-02
80 0.438528E+00 -0.506368E-01 0.000000E+00 0.250000E-02
81 -0.394675E+00 -0.481050E+00 0.000000E+00 0.250000E-02
82 -0.350822E+00 -0.455731E+00 0.000000E+00 0.250000E-02
83 -0.306969E+00 -0.430413E+00 0.000000E+00 0.250000E-02
84 -0.263117E+00 -0.405095E+00 0.000000E+00 0.250000E-02
85 -0.219264E+00 -0.379776E+00 0.000000E+00 0.250000E-02
86 -0.175411E+00 -0.354458E+00 0.000000E+00 0.250000E-02
87 -0.131558E+00 -0.329139E+00 0.000000E+00 0.250000E-02
88 -0.877055E-01 -0.303821E+00 0.000000E+00 0.250000E-02
89 -0.438528E-01 -0.278503E+00 0.000000E+00 0.250000E-02
90 0.000000E+00 -0.253184E+00 0.000000E+00 0.250000E-02
91 0.438528E-01 -0.227866E+00 0.000000E+00 0.250000E-02
92 0.877055E-01 -0.202547E+00 0.000000E+00 0.250000E-02
93 0.131558E+00 -0.177229E+00 0.000000E+00 0.250000E-02
94 0.175411E+00 -0.151910E+00 0.000000E+00 0.250000E-02
95 0.219264E+00 -0.126592E+00 0.000000E+00 0.250000E-02
96 0.263117E+00 -0.101274E+00 0.000000E+00 0.250000E-02
97 0.306969E+00 -0.759552E-01 0.000000E+00 0.250000E-02
98 0.350822E+00 -0.506368E-01 0.000000E+00 0.250000E-02
99 0.394675E+00 -0.253184E-01 0.000000E+00 0.250000E-02
100 0.438528E+00 -0.111022E-15 0.000000E+00 0.250000E-02
101 -0.394675E+00 -0.430413E+00 0.000000E+00 0.250000E-02
102 -0.350822E+00 -0.405095E+00 0.000000E+00 0.250000E-02
103 -0.306969E+00 -0.379776E+00 0.000000E+00 0.250000E-02
104 -0.263117E+00 -0.354458E+00 0.000000E+00 0.250000E-02
105 -0.219264E+00 -0.329139E+00 0.000000E+00 0.250000E-02
106 -0.175411E+00 -0.303821E+00 0.000000E+00 0.250000E-02
107 -0.131558E+00 -0.278503E+00 0.000000E+00 0.250000E-02
108 -0.877055E-01 -0.253184E+00 0.000000E+00 0.250000E-02
109 -0.438528E-01 -0.227866E+00 0.000000E+00 0.250000E-02
110 0.000000E+00 -0.202547E+00 0.000000E+00 0.250000E-02
111 0.438528E-01 -0.177229E+00 0.000000E+00 0.250000E-02
112 0.877055E-01 -0.151910E+00 0.000000E+00 0.250000E-02
113 0.131558E+00 -0.126592E+00 0.000000E+00 0.250000E-02
114 0.175411E+00 -0.101274E+00 0.000000E+00 0.250000E-02
115 0.219264E+00 -0.759552E-01 0.000000E+00 0.250000E-02
116 0.263117E+00 -0.506368E-01 0.000000E+00 0.250000E-02
117 0.306969E+00 -0.253184E-01 0.000000E+00 0.250000E-02
118 0.350822E+00 -0.832667E-16 0.000000E+00 0.250000E-02
119 0.394675E+00 0.253184E-01 0.000000E+00 0.250000E-02
120 0.438528E+00 0.506368E-01 0.000000E+00 0.250000E-02
121 -0.394675E+00 -0.379776E+00 0.000000E+00 0.250000E-02
122 -0.350822E+00 -0.354458E+00 0.000000E+00 0.250000E-02
123 -0.306969E+00 -0.329139E+00 0.000000E+00 0.250000E-02
124 -0.263117E+00 -0.303821E+00 0.000000E+00 0.250000E-02
125 -0.219264E+00 -0.278503E+00 0.000000E+00 0.250000E-02
126 -0.175411E+00 -0.253184E+00 0.000000E+00 0.250000E-02
127 -0.131558E+00 -0.227866E+00 0.000000E+00 0.250000E-02
128 -0.877055E-01 -0.202547E+00 0.000000E+00 0.250000E-02
129 -0.438528E-01 -0.177229E+00 0.000000E+00 0.250000E-02
130 0.000000E+00 -0.151910E+00 0.000000E+00 0.250000E-02
131 0.438528E-01 -0.126592E+00 0.000000E+00 0.250000E-02
132 0.877055E-01 -0.101274E+00 0.000000E+00 0.250000E-02
133 0.131558E+00 -0.759552E-01 0.000000E+00 0.250000E-02
134 0.175411E+00 -0.506368E-01 0.000000E+00 0.250000E-02
135 0.219264E+00 -0.253184E-01 0.000000E+00 0.250000E-02
136 0.263117E+00 -0.555112E-16 0.000000E+00 0.250000E-02
137 0.306969E+00 0.253184E-01 0.000000E+00 0.250000E-02
138 0.350822E+00 0.506368E-01 0.000000E+00 0.250000E-02
139 0.394675E+00 0.759552E-01 0.000000E+00 0.250000E-02
140 0.438528E+00 0.101274E+00 0.000000E+00 0.250000E-02
141 -0.394675E+00 -0.329139E+00 0.000000E+00 0.250000E-02
142 -0.350822E+00 -0.303821E+00 0.000000E+00 0.250000E-02
143 -0.306969E+00 -0.278503E+00 0.000000E+00 0.250000E-02
144 -0.263117E+00 -0.253184E+00 0.000000E+00 0.250000E-02
145 -0.219264E+00 -0.227866E+00 0.000000E+00 0.250000E-02
146 -0.175411E+00 -0.202547E+00 0.000000E+00 0.250000E-02
147 -0.131558E+00 -0.177229E+00 0.000000E+00 0.250000E-02
148 -0.877055E-01 -0.151910E+00 0.000000E+00 0.250000E-02
149 -0.438528E-01 -0.126592E+00 0.000000E+00 0.250000E-02
150 0.000000E+00 -0.101274E+00 0.000000E+00 0.250000E-02
151 0.438528E-01 -0.759552E-01 0.000000E+00 0.250000E-02
152 0.877055E-01 -0.506368E-01 0.000000E+00 0.250000E-02
153 0.131558E+00 -0.253184E-01 0.000000E+00 0.250000E-02
154 0.175411E+00 -0.416334E-16 0.000000E+00 0.250000E-02
155 0.219264E+00 0.253184E-01 0.000000E+00 0.250000E-02
156 0.263117E+00 0.506368E-01 0.000000E+00 0.250000E-02
157 0.306969E+00 0.759552E-01 0.000000E+00 0.250000E-02
158 0.350822E+00 0.101274E+00 0.000000E+00 0.250000E-02
159 0.394675E+00 0.126592E+00 0.000000E+00 0.250000E-02
160 0.438528E+00 0.151910E+00 0.000000E+00 0.250000E-02
161 -0.394675E+00 -0.278503E+00 0.000000E+00 0.250000E-02
162 -0.350822E+00 -0.253184E+00 0.000000E+00 0.250000E-02
163 -0.306969E+00 -0.227866E+00 0.000000E+00 0.250000E-02
164 -0.263117E+00 -0.202547E+00 0.000000E+00 0.250000E-02
165 -0.219264E+00 -0.177229E+00 0.000000E+00 0.250000E-02
166 -0.175411E+00 -0.151910E+00 0.000000E+00 0.250000E-02
167 -0.131558E+00 -0.126592E+00 0.000000E+00 0.250000E-02
168 -0.877055E-01 -0.101274E+00 0.000000E+00 0.250000E-02
169 -0.438528E-01 -0.759552E-01 0.000000E+00 0.250000E-02
170 0.000000E+00 -0.506368E-01 0.000000E+00 0.250000E-02
171 0.438528E-01 -0.253184E-01 0.000000E+00 0.250000E-02
172 0.877055E-01 -0.208167E-16 0.000000E+00 0.250000E-02
173 0.131558E+00 0.253184E-01 0.000000E+00 0.250000E-02
174 0.175411E+00 0.506368E-01 0.000000E+00 0.250000E-02
175 0.219264E+00 0.759552E-01 0.000000E+00 0.250000E-02
176 0.263117E+00 0.101274E+00 0.000000E+00 0.250000E-02
177 0.306969E+00 0.126592E+00 0.000000E+00 0.250000E-02
178 0.350822E+00 0.151910E+00 0.000000E+00 0.250000E-02
179 0.394675E+00 0.177229E+00 0.000000E+00 0.250000E-02
180 0.438528E+00 0.202547E+00 0.000000E+00 0.250000E-02
181 -0.394675E+00 -0.227866E+00 0.000000E+00 0.250000E-02
182 -0.350822E+00 -0.202547E+00 0.000000E+00 0.250000E-02
183 -0.306969E+00 -0.177229E+00 0.000000E+00 0.250000E-02
184 -0.263117E+00 -0.151910E+00 0.000000E+00 0.250000E-02
185 -0.219264E+00 -0.126592E+00 0.000000E+00 0.250000E-02
186 -0.175411E+00 -0.101274E+00 0.000000E+00 0.250000E-02
187 -0.131558E+00 -0.759552E-01 0.000000E+00 0.250000E-02
188 -0.877055E-01 -0.506368E-01 0.000000E+00 0.250000E-02
189 -0.438528E-01 -0.253184E-01 0.000000E+00 0.250000E-02
190 0.000000E+00 0.000000E+00 0.000000E+00 0.250000E-02
191 0.438528E-01 0.253184E-01 0.000000E+00 0.250000E-02
192 0.877055E-01 0.506368E-01 0.000000E+00 0.250000E-02
193 0.131558E+00 0.759552E-01 0.000000E+00 0.250000E-02
194 0.175411E+00 0.101274E+00 0.000000E+00 0.250000E-02
195 0.219264E+00 0.126592E+00 0.000000E+00 0.250000E-02
196 0.263117E+00 0.151910E+00 0.000000E+00 0.250000E-02
197 0.306969E+00 0.177229E+00 0.000000E+00 0.250000E-02
198 0.350822E+00 0.202547E+00 0.000000E+00 0.250000E-02
199 0.394675E+00 0.227866E+00 0.000000E+00 0.250000E-02
200 0.438528E+00 0.253184E+00 0.000000E+00 0.250000E-02
201 -0.394675E+00 -0.177229E+00 0.000000E+00 0.250000E-02
202 -0.350822E+00 -0.151910E+00 0.000000E+00 0.250000E-02
203 -0.306969E+00 -0.126592E+00 0.000000E+00 0.250000E-02
204 -0.263117E+00 -0.101274E+00 0.000000E+00 0.250000E-02
205 -0.219264E+00 -0.759552E-01 0.000000E+00 0.250000E-02
206 -0.175411E+00 -0.506368E-01 0.000000E+00 0.250000E-02
207 -0.131558E+00 -0.253184E-01 0.000000E+00 0.250000E-02
208 -0.877055E-01 0.208167E-16 0.000000E+00 0.250000E-02
209 -0.438528E-01 0.253184E-01 0.000000E+00 0.250000E-02
210 0.000000E+00 0.506368E-01 0.000000E+00 0.250000E-02
211 0.438528E-01 0.759552E-01 0.000000E+00 0.250000E-02
212 0.877055E-01 0.101274E+00 0.000000E+00 0.250000E-02
213 0.131558E+00 0.126592E+00 0.000000E+00 0.250000E-02
214 0.175411E+00 0.151910E+00 0.000000E+00 0.250000E-02
215 0.219264E+00 0.177229E+00 0.000000E+00 0.250000E-02
216 0.263117E+00 0.202547E+00 0.000000E+00 0.250000E-02
217 0.306969E+00 0.227866E+00 0.000000E+00 0.250000E-02
218 0.350822E+00 0.253184E+00 0.000000E+00 0.250000E-02
219 0.394675E+00 0.278503E+00 0.000000E+00 0.250000E-02
220 0.438528E+00 0.303821E+00 0.000000E+00 0.250000E-02
221 -0.394675E+00 -0.126592E+00 0.000000E+00 0.250000E-02
222 -0.350822E+00 -0.101274E+00 0.000000E+00 0.250000E-02
223 -0.306969E+00 -0.759552E-01 0.000000E+00 0.250000E-02
224 -0.263117E+00 -0.506368E-01 0.000000E+00 0.250000E-02
225 -0.219264E+00 -0.253184E-01 0.000000E+00 0.250000E-02
226 -0.175411E+00 0.416334E-16 0.000000E+00 0.250000E-02
227 -0.131558E+00 0.253184E-01 0.000000E+00 0.250000E-02
228 -0.877055E-01 0.506368E-01 0.000000E+00 0.250000E-02
229 -0.438528E-01 0.759552E-01 0.000000E+00 0.250000E-02
230 0.000000E+00 0.101274E+00 0.000000E+00 0.250000E-02
231 0.438528E-01 0.126592E+00 0.000000E+00 0.250000E-02
232 0.877055E-01 0.151910E+00 0.000000E+00 0.250000E-02
233 0.131558E+00 0.177229E+00 0.000000E+00 0.250000E-02
234 0.175411E+00 0.202547E+00 0.000000E+00 0.250000E-02
235 0.219264E+00 0.227866E+00 0.000000E+00 0.250000E-02
236 0.263117E+00 0.253184E+00 0.000000E+00 0.250000E-02
237 0.306969E+00 0.278503E+00 0.000000E+00 0.250000E-02
238 0.350822E+00 0.303821E+00 0.000000E+00 0.250000E-02
239 0.394675E+00 0.329139E+00 0.000000E+00 0.250000E-02
240 0.438528E+00 0.354458E+00 0.000000E+00 0.250000E-02
241 -0.394675E+00 -0.759552E-01 0.000000E+00 0.250000E-02
242 -0.350822E+00 -0.506368E-01 0.000000E+00 0.250000E-02
243 -0.306969E+00 -0.253184E-01 0.000000E+00 0.250000E-02
244 -0.263117E+00 0.555112E-16 0.000000E+00 0.250000E-02
245 -0.219264E+00 0.253184E-01 0.000000E+00 0.250000E-02
246 -0.175411E+00 0.506368E-01 0.000000E+00 0.250000E-02
247 -0.131558E+00 0.759552E-01 0.000000E+00 0.250000E-02
248 -0.877055E-01 0.101274E+00 0.000000E+00 0.250000E-02
249 -0.438528E-01 0.126592E+00 0.000000E+00 0.250000E-02
250 0.000000E+00 0.151910E+00 0.000000E+00 0.250000E-02
251 0.438528E-01 0.177229E+00 0.000000E+00 0.250000E-02
252 0.877055E-01 0.202547E+00 0.000000E+00 0.250000E-02
253 0.131558E+00 0.227866E+00 0.000000E+00 0.250000E-02
254 0.175411E+00 0.253184E+00 0.000000E+00 0.250000E-02
255 0.219264E+00 0.278503E+00 0.000000E+00 0.250000E-02
256 0.263117E+00 0.303821E+00 0.000000E+00 0.250000E-02
257 0.306969E+00 0.329139E+00 0.000000E+00 0.250000E-02
258 0.350822E+00 0.354458E+00 0.000000E+00 0.250000E-02
259 0.394675E+00 0.379776E+00 0.000000E+00 0.250000E-02
260 0.438528E+00 0.405095E+00 0.000000E+00 0.250000E-02
261 -0.394675E+00 -0.253184E-01 0.000000E+00 0.250000E-02
262 -0.350822E+00 0.832667E-16 0.000000E+00 0.250000E-02
263 -0.306969E+00 0.253184E-01 0.000000E+00 0.250000E-02
264 -0.263117E+00 0.506368E-01 0.000000E+00 0.250000E-02
265 -0.219264E+00 0.759552E-01 0.000000E+00 0.250000E-02
266 -0.175411E+00 0.101274E+00 0.000000E+00 0.250000E-02
267 -0.131558E+00 0.126592E+00 0.000000E+00 0.250000E-02
268 -0.877055E-01 0.151910E+00 0.000000E+00 0.250000E-02
269 -0.438528E-01 0.177229E+00 0.000000E+00 0.250000E-02
270 0.000000E+00 0.202547E+00 0.000000E+00 0.250000E-02
271 0.438528E-01 0.227866E+00 0.000000E+00 0.250000E-02
272 0.877055E-01 0.253184E+00 0.000000E+00 0.250000E-02
273 0.131558E+00 0.278503E+00 0.000000E+00 0.250000E-02
274 0.175411E+00 0.303821E+00 0.000000E+00 0.250000E-02
275 0.219264E+00 0.329139E+00 0.000000E+00 0.250000E-02
276 0.263117E+00 0.354458E+00 0.000000E+00 0.250000E-02
277 0.306969E+00 0.379776E+00 0.000000E+00 0.250000E-02
278 0.350822E+00 0.405095E+00 0.000000E+00 0.250000E-02
279 0.394675E+00 0.430413E+00 0.000000E+00 0.250000E-02
280 0.438528E+00 0.455731E+00 0.000000E+00 0.250000E-02
281 -0.394675E+00 0.253184E-01 0.000000E+00 0.250000E-02
282 -0.350822E+00 0.506368E-01 0.000000E+00 0.250000E-02
283 -0.306969E+00 0.759552E-01 0.000000E+00 0.250000E-02
284 -0.263117E+00 0.101274E+00 0.000000E+00 0.250000E-02
285 -0.219264E+00 0.126592E+00 0.000000E+00 0.250000E-02
286 -0.175411E+00 0.151910E+00 0.000000E+00 0.250000E-02
287 -0.131558E+00 0.177229E+00 0.000000E+00 0.250000E-02
288 -0.877055E-01 0.202547E+00 0.000000E+00 0.250000E-02
289 -0.438528E-01 0.227866E+00 0.000000E+00 0.250000E-02
290 0.000000E+00 0.253184E+00 0.000000E+00 0.250000E-02
291 0.438528E-01 0.278503E+00 0.000000E+00 0.250000E-02
292 0.877055E-01 0.303821E+00 0.000000E+00 0.250000E-02
293 0.131558E+00 0.329139E+00 0.000000E+00 0.250000E-02
294 0.175411E+00 0.354458E+00 0.000000E+00 0.250000E-02
295 0.219264E+00 0.379776E+00 0.000000E+00 0.250000E-02
296 0.263117E+00 0.405095E+00 0.000000E+00 0.250000E-02
297 0.306969E+00 0.430413E+00 0.000000E+00 0.250000E-02
298 0.350822E+00 0.455731E+00 0.000000E+00 0.250000E-02
299 0.394675E+00 0.481050E+00 0.000000E+00 0.250000E-02
300 0.438528E+00 0.506368E+00 0.000000E+00 0.250000E-02
301 -0.394675E+00 0.759552E-01 0.000000E+00 0.250000E-02
302 -0.350822E+00 0.101274E+00 0.000000E+00 0.250000E-02
303 -0.306969E+00 0.126592E+00 0.000000E+00 0.250000E-02
304 -0.263117E+00 0.151910E+00 0.000000E+00 0.250000E-02
305 -0.219264E+00 0.177229E+00 0.000000E+00 0.250000E-02
306 -0.175411E+00 0.202547E+00 0.000000E+00 0.250000E-02
307 -0.131558E+00 0.227866E+00 0.000000E+00 0.250000E-02
308 -0.877055E-01 0.253184E+00 0.000000E+00 0.250000E-02
309 -0.438528E-01 0.278503E+00 0.000000E+00 0.250000E-02
310 0.000000E+00 0.303821E+00 0.000000E+00 0.250000E-02
311 0.438528E-01 0.329139E+00 0.000000E+00 0.250000E-02
312 0.877055E-01 0.354458E+00 0.000000E+00 0.250000E-02
313 0.131558E+00 0.379776E+00 0.000000E+00 0.250000E-02
314 0.175411E+00 0.405095E+00 0.000000E+00 0.250000E-02
315 0.219264E+00 0.430413E+00 0.000000E+00 0.250000E-02
316 0.263117E+00 0.455731E+00 0.000000E+00 0.250000E-02
317 0.306969E+00 0.481050E+00 0.000000E+00 0.250000E-02
318 0.350822E+00 0.506368E+00 0.000000E+00 0.250000E-02
319 0.394675E+00 0.531687E+00 0.000000E+00 0.250000E-02
320 0.438528E+00 0.557005E+00 0.000000E+00 0.250000E-02
321 -0.394675E+00 0.126592E+00 0.000000E+00 0.250000E-02
322 -0.350822E+00 0.151910E+00 0.000000E+00 0.250000E-02
323 -0.306969E+00 0.177229E+00 0.000000E+00 0.250000E-02
324 -0.263117E+00 0.202547E+00 0.000000E+00 0.250000E-02
325 -0.219264E+00 0.227866E+00 0.000000E+00 0.250000E-02
326 -0.175411E+00 0.253184E+00 0.000000E+00 0.250000E-02
327 -0.131558E+00 0.278503E+00 0.000000E+00 0.250000E-02
328 -0.877055E-01 0.303821E+00 0.000000E+00 0.250000E-02
329 -0.438528E-01 0.329139E+00 0.000000E+00 0.250000E-02
330 0.000000E+00 0.354458E+00 0.000000E+00 0.250000E-02
331 0.438528E-01 0.379776E+00 0.000000E+00 0.250000E-02
332 0.877055E-01 0.405095E+00 0.000000E+00 0.250000E-02
333 0.131558E+00 0.430413E+00 0.000000E+00 0.250000E-02
334 0.175411E+00 0.455731E+00 0.000000E+00 0.250000E-02
335 0.219264E+00 0.481050E+00 0.000000E+00 0.250000E-02
336 0.263117E+00 0.506368E+00 0.000000E+00 0.250000E-02
337 0.306969E+00 0.531687E+00 0.000000E+00 0.250000E-02
338 0.350822E+00 0.557005E+00 0.000000E+00 0.250000E-02
339 0.394675E+00 0.582323E+00 0.000000E+00 0.250000E-02
340 0.438528E+00 0.607642E+00 0.000000E+00 0.250000E-02
341 -0.394675E+00 0.177229E+00 0.000000E+00 0.250000E-02
342 -0.350822E+00 0.202547E+00 0.000000E+00 0.250000E-02
343 -0.306969E+00 0.227866E+00 0.000000E+00 0.250000E-02
344 -0.263117E+00 0.253184E+00 0.000000E+00 0.250000E-02
345 -0.219264E+00 0.278503E+00 0.000000E+00 0.250000E-02
346 -0.175411E+00 0.303821E+00 0.000000E+00 0.250000E-02
347 -0.131558E+00 0.329139E+00 0.000000E+00 0.250000E-02
348 -0.877055E-01 0.354458E+00 0.000000E+00 0.250000E-02
349 -0.438528E-01 0.379776E+00 0.000000E+00 0.250000E-02
350 0.000000E+00 0.405095E+00 0.000000E+00 0.250000E-02
351 0.438528E-01 0.430413E+00 0.000000E+00 0.250000E-02
352 0.877055E-01 0.455731E+00 0.000000E+00 0.250000E-02
353 0.131558E+00 0.481050E+00 0.000000E+00 0.250000E-02
354 0.175411E+00 0.506368E+00 0.000000E+00 0.250000E-02
355 0.219264E+00 0.531687E+00 0.000000E+00 0.250000E-02
356 0.263117E+00 0.557005E+00 0.000000E+00 0.250000E-02
357 0.306969E+00 0.582323E+00 0.000000E+00 0.250000E-02
358 0.350822E+00 0.607642E+00 0.000000E+00 0.250000E-02
359 0.394675E+00 0.632960E+00 0.000000E+00 0.250000E-02
360 0.438528E+00 0.658279E+00 0.000000E+00 0.250000E-02
361 -0.394675E+00 0.227866E+00 0.000000E+00 0.250000E-02
362 -0.350822E+00 0.253184E+00 0.000000E+00 0.250000E-02
363 -0.306969E+00 0.278503E+00 0.000000E+00 0.250000E-02
364 -0.263117E+00 0.303821E+00 0.000000E+00 0.250000E-02
365 -0.219264E+00 0.329139E+00 0.000000E+00 0.250000E-02
366 -0.175411E+00 0.354458E+00 0.000000E+00 0.250000E-02
367 -0.131558E+00 0.379776E+00 0.000000E+00 0.250000E-02
368 -0.877055E-01 0.405095E+00 0.000000E+00 0.250000E-02
369 -0.438528E-01 0.430413E+00 0.000000E+00 0.250000E-02
370 0.000000E+00 0.455731E+00 0.000000E+00 0.250000E-02
371 0.438528E-01 0.481050E+00 0.000000E+00 0.250000E-02
372 0.877055E-01 0.506368E+00 0.000000E+00 0.250000E-02
373 0.131558E+00 0.531687E+00 0.000000E+00 0.250000E-02
374 0.175411E+00 0.557005E+00 0.000000E+00 0.250000E-02
375 0.219264E+00 0.582323E+00 0.000000E+00 0.250000E-02
376 0.263117E+00 0.607642E+00 0.000000E+00 0.250000E-02
377 0.306969E+00 0.632960E+00 0.000000E+00 0.250000E-02
378 0.350822E+00 0.658279E+00 0.000000E+00 0.250000E-02
379 0.394675E+00 0.683597E+00 0.000000E+00 0.250000E-02
380 0.438528E+00 0.708915E+00 0.000000E+00 0.250000E-02
381 -0.394675E+00 0.278503E+00 0.000000E+00 0.250000E-02
382 -0.350822E+00 0.303821E+00 0.000000E+00 0.250000E-02
383 -0.306969E+00 0.329139E+00 0.000000E+00 0.250000E-02
384 -0.263117E+00 0.354458E+00 0.000000E+00 0.250000E-02
385 -0.219264E+00 0.379776E+00 0.000000E+00 0.250000E-02
386 -0.175411E+00 0.405095E+00 0.000000E+00 0.250000E-02
387 -0.131558E+00 0.430413E+00 0.000000E+00 0.250000E-02
388 -0.877055E-01 0.455731E+00 0.000000E+00 0.250000E-02
389 -0.438528E-01 0.481050E+00 0.000000E+00 0.250000E-02
390 0.000000E+00 0.506368E+00 0.000000E+00 0.250000E-02
391 0.438528E-01 0.531687E+00 0.000000E+00 0.250000E-02
392 0.877055E-01 0.557005E+00 0.000000E+00 0.250000E-02
393 0.131558E+00 0.582323E+00 0.000000E+00 0.250000E-02
394 0.175411E+00 0.607642E+00 0.000000E+00 0.250000E-02
395 0.219264E+00 0.632960E+00 0.000000E+00 0.250000E-02
396 0.263117E+00 0.658279E+00 0.000000E+00 0.250000E-02
397 0.306969E+00 0.683597E+00 0.000000E+00 0.250000E-02
398 0.350822E+00 0.708915E+00 0.000000E+00 0.250000E-02
399 0.394675E+00 0.734234E+00 0.000000E+00 0.250000E-02
400 0.438528E+00 0.759552E+00 0.000000E+00 0.250000E-02

6826
data/lat3_791/Fe3GeTe2.ORB_INDX
View File

File diff suppressed because it is too large Load Diff

10
data/lat3_791/Fe3GeTe2.STRUCT_NEXT_ITER
Unescape View File

@ -0,0 +1,10 @@
3.791000000 0.000000000 0.000000000
-1.895500000 3.283102306 0.000000000
0.000000000 0.000000000 20.570000000
6
3 52 0.666673605 0.333326450 0.640241032
3 52 0.666673626 0.333326450 0.359758985
2 32 0.333327644 0.666670477 0.500000043
1 26 -0.000001304 0.000001264 0.566727331
1 26 -0.000001299 0.000001267 0.433272678
1 26 0.666661257 0.333340476 0.499999932

10
data/lat3_791/Fe3GeTe2.STRUCT_OUT
Unescape View File

@ -0,0 +1,10 @@
3.791000000 0.000000000 0.000000000
-1.895500000 3.283102306 0.000000000
0.000000000 0.000000000 20.570000000
6
3 52 0.666673605 0.333326450 0.640241032
3 52 0.666673626 0.333326450 0.359758985
2 32 0.333327644 0.666670477 0.500000043
1 26 -0.000001304 0.000001264 0.566727331
1 26 -0.000001299 0.000001267 0.433272678
1 26 0.666661257 0.333340476 0.499999932

10
data/lat3_791/Fe3GeTe2.XV
Unescape View File

@ -0,0 +1,10 @@
7.163954594 0.000000000 0.000000000 0.000000000 0.000000000 0.000000000
-3.581977297 6.204166670 0.000000000 0.000000000 0.000000000 0.000000000
0.000000000 0.000000000 38.871681876 0.000000000 0.000000000 0.000000000
6
3 52 3.582051658 2.068012852 24.887245724 0.000000000 0.000000000 0.000000000
3 52 3.582051812 2.068012853 13.984436825 0.000000000 0.000000000 0.000000000
2 32 -0.000054407 4.136134751 19.435842617 0.000000000 0.000000000 0.000000000
1 26 -0.000013869 0.000007841 22.029644508 0.000000000 0.000000000 0.000000000
1 26 -0.000013846 0.000007858 16.842037703 0.000000000 0.000000000 0.000000000
1 26 3.581912958 2.068099874 19.435838291 0.000000000 0.000000000 0.000000000

24
data/lat3_791/Fe3GeTe2.bib
Unescape View File

@ -0,0 +1,24 @@
# This file contains articles we encourage you to cite in case of publishing a paper.
# Each entry corresponds to using a feature that has been enabled via FDF-flags
# and which is based on a development paper as indicated.
# Primary SIESTA paper
@article{Soler2002,
journal = {{Journal of Physics: Condensed Matter}},
year = {2002},
volume = {14},
issue = {11},
doi = {10.1088/0953-8984/14/11/302},
}
# Spin-orbit coupling (off-site approximation)
@article{Cuadrado2012,
author = {{Cuadrado, R. and Cerda, J. I.}},
title = {{Fully relativistic pseudopotential formalism under an atomic orbital basis: spin–orbit splittings and magnetic anisotropies}},
journal = {{Journal of Physics: Condensed Matter}},
year = {2012},
volume = {24},
issue = {086005},
doi = {10.1088/0953-8984/24/8/086005},
}

137
data/lat3_791/Fe3GeTe2.fdf
Unescape View File

@ -0,0 +1,137 @@
# --------------------------
# GENERAL SYSTEM DESCRIPTORS
# --------------------------
SystemLabel Fe3GeTe2
SystemName Fe3GeTe2
NumberOfAtoms 6
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 26 Fe
2 32 Ge
3 52 Te
%endblock ChemicalSpeciesLabel
# ----------------
# BASIS DEFINITION
# ----------------
PAO.Basis DZP
PAO.EnergyShift 0.001 Ry
# --------------------------------
# ATOMIC COORDINATES
# --------------------------------
LatticeConstant 1.0 Ang
%block LatticeParameters
3.791 3.791 20.57 90.0 90.0 120.0
%endblock LatticeParameters
%block kgrid_Monkhorst_Pack
20 0 0 0
0 20 0 0
0 0 1 0
%endblock kgrid_Monkhorst_Pack
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.66666667 0.33333333 0.62736262 3
0.66666667 0.33333333 0.37263738 3
0.33333333 0.66666667 0.5 2
0. 0. 0.56141409 1
0. 0. 0.43858591 1
0.66666667 0.33333333 0.5 1
%endblock AtomicCoordinatesAndAtomicSpecies
# --------------
# SPIN
# --------------
Spin spin-orbit
SpinOrbitStrength 1.0
WriteOrbMom T
%block DM.InitSpin
4 +
5 +
6 +
%endblock DM.InitSpin
# --------------
# XC
# --------------
xc.functional GGA
xc.authors PBE
# --------------
# GRID
# --------------
MeshCutoff 1000. Ry
GridCellSampling [ 2 2 2 ]
# --------------
# Solution Method
# --------------
SolutionMethod diagon
ElectronicTemperature 0.1 K
# --------------
# SCF
# --------------
SCF.DM.Tolerance 1.E-5
SCF.H.Tolerance 1.E-4 eV
SCF.Mix Hamiltonian
SCF.Mix.Spin all
SCF.Mixer.Method Pulay
SCF.Mixer.Weight 0.1
SCF.Mixer.History 6
SCF.Mixer.Kick 20
MaxSCFIterations 1000
DM.UseSaveDM T
# --------------
# MD
# --------------
MD.TypeOfRun CG
MD.Steps 1000
MD.MaxCGDispl 0.05 Ang
MD.MaxForceTol 0.005 eV/Ang
MD.VariableCell F
MD.UseSaveXV T
MD.UseSaveCG T
MD.MaxStressTol 0.01 GPa
#MD.TargetPressure 0.01 GPa
MD.PreconditionVariableCell 5.0 Ang
# --------------
# OUTPUT OPTIONS
# --------------
WriteMullikenPop 1
WriteEigenvalues T
WriteForces T
WriteCoorStep T
SaveHS T
Write.DM.NetCDF T
Write.DMHS.NetCDF T
CDF.Grid.Precision double
CDF.Save T
DM.UseSaveDM T
WriteCoorXmol T
Diag.ParallelOverK T

12842
data/lat3_791/Fe3GeTe2.out
View File

File diff suppressed because it is too large Load Diff

75
data/lat3_791/Fe3GeTe2.times
Unescape View File

@ -0,0 +1,75 @@
timer: Number of nodes = 20
timer: Busiest calculating node was node = 18
timer: Times refer to node = 18
timer: Total elapsed wall-clock time (sec) = 4921.130
timer: CPU times (sec):
Calc: Sum, Avge, myNode, Avg/Max = 98310.798 4915.540 4921.325 0.999
No communications time available. Compile with -DMPI_TIMING
Tot: Sum, Avge, myNode, Avg/Max = 98310.798 4915.540 4921.325 0.999
Program times printed if > 0.000E+00 of total
Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
/Tot.com /Tot.tot/Nod.max
siesta 1 0.000 0.0000 4921.325 1.0000 0.999
Setup 1 0.000 0.0000 0.511 0.0001 0.984
bands 1 0.000 0.0000 0.000 0.0000 0.858
KSV_init 1 0.000 0.0000 0.000 0.0000 0.917
IterGeom 10 0.000 0.0000 4920.527 0.9998 0.999
state_init 10 0.000 0.0000 1.272 0.0003 0.989
hsparse 10 0.000 0.0000 0.081 0.0000 0.576
overlap 10 0.000 0.0000 0.279 0.0001 0.658
Setup_H0 10 0.000 0.0000 161.354 0.0328 1.000
naefs 20 0.000 0.0000 0.011 0.0000 0.886
MolMec 20 0.000 0.0000 0.000 0.0000 0.098
kinefsm 20 0.000 0.0000 0.278 0.0001 0.606
nlefsm 20 0.000 0.0000 48.182 0.0098 0.745
DHSCF_Init 90 0.000 0.0000 1163.358 0.2364 0.944
DHSCF1 90 0.000 0.0000 82.443 0.0168 0.994
INITMESH 270 0.000 0.0000 369.066 0.0750 0.554
DHSCF2 90 0.000 0.0000 1080.910 0.2196 0.940
REMESH 90 0.000 0.0000 469.449 0.0954 0.865
SPLOAD 180 0.000 0.0000 369.038 0.0750 0.554
REORD 1140 0.000 0.0000 0.206 0.0000 0.941
PHION 90 0.000 0.0000 426.782 0.0867 0.873
COMM_BSC 7602 0.000 0.0000 105.291 0.0214 0.536
POISON 552 0.000 0.0000 14.244 0.0029 0.987
fft 1104 0.000 0.0000 13.151 0.0027 0.969
IterSCF 372 0.000 0.0000 2858.456 0.5808 0.998
setup_H 382 0.000 0.0000 2051.209 0.4168 1.000
DHSCF 462 0.000 0.0000 2821.010 0.5732 0.961
DHSCF3 462 0.000 0.0000 2266.686 0.4606 1.000
rhoofd 462 0.000 0.0000 1029.321 0.2092 0.914
XC 462 0.000 0.0000 113.504 0.0231 0.998
GXC-CellXC 462 0.000 0.0000 109.178 0.0222 0.991
cellXC 462 0.000 0.0000 108.908 0.0221 0.990
vmat 392 0.000 0.0000 976.532 0.1984 0.999
writeHSX 392 0.000 0.0000 33.003 0.0067 0.993
compute_dm 372 0.000 0.0000 730.565 0.1484 0.996
diagon 372 0.000 0.0000 629.148 0.1278 1.000
cdiag 14880 0.000 0.0000 91.288 0.0185 0.986
cdiag1 14880 0.000 0.0000 4.822 0.0010 0.986
cdiag2 14880 0.000 0.0000 17.911 0.0036 0.981
cdiag3 14880 0.000 0.0000 65.579 0.0133 0.986
cdiag4 7440 0.000 0.0000 1.677 0.0003 0.977
MIXER 362 0.000 0.0000 3.093 0.0006 0.858
PostSCF 10 0.000 0.0000 1898.042 0.3857 1.000
DHSCF4 80 0.000 0.0000 554.322 0.1126 0.838
dfscf 80 0.000 0.0000 499.182 0.1014 0.823
overfsm 10 0.000 0.0000 0.035 0.0000 0.636
state_analysis 10 0.000 0.0000 1.382 0.0003 0.951
siesta_move 10 0.000 0.0000 0.005 0.0000 0.876
Analysis 1 0.000 0.0000 0.284 0.0001 0.970
No communications time available. Compile with -DMPI_TIMING
Definitions:
Program: Name of a time-profiled routine (or code section)
Calls: Number of profiled calls to a program
Prg.com: CPU time in communications in one program in one node
Tot.com: CPU time in communications in all progs. in one node
Prg.tot: total CPU time in one program in one node
Tot.tot: total CPU time in all programs in one node
Nod.avg: average calculation time in one program across nodes
Nod.max: maximum calculation time in one program across nodes
Calculation time: CPU time excluding communications

8
data/lat3_791/Fe3GeTe2.xyz
Unescape View File

@ -0,0 +1,8 @@
6
Te 1.895539 1.094345 13.169758
Te 1.895539 1.094345 7.400242
Ge -0.000029 2.188747 10.285001
Fe -0.000007 0.000004 11.657581
Fe -0.000007 0.000004 8.912419
Fe 1.895466 1.094391 10.284999

7078
data/lat3_791/Ge.ion
View File

File diff suppressed because it is too large Load Diff

BIN
data/lat3_791/Ge.ion.nc
View File

Binary file not shown.

7757
data/lat3_791/Ge.ion.xml
View File

File diff suppressed because it is too large Load Diff

2871
data/lat3_791/Ge.psf
View File

File diff suppressed because it is too large Load Diff

105
data/lat3_791/INPUT_TMP.58436
Unescape View File

@ -0,0 +1,105 @@
# --------------------------
# GENERAL SYSTEM DESCRIPTORS
# --------------------------
SystemLabel Fe3GeTe2
SystemName Fe3GeTe2
NumberOfAtoms 6
NumberOfSpecies 3
%block ChemicalSpeciesLabel
1 26 Fe
2 32 Ge
3 52 Te
%endblock ChemicalSpeciesLabel
# ----------------
# BASIS DEFINITION
# ----------------
PAO.Basis DZP
PAO.EnergyShift 0.001 Ry
# --------------------------------
# ATOMIC COORDINATES
# --------------------------------
LatticeConstant 1.0 Ang
%block LatticeParameters
3.791 3.791 20.57 90.0 90.0 120.0
%endblock LatticeParameters
%block kgrid_Monkhorst_Pack
20 0 0 0
0 20 0 0
0 0 1 0
%endblock kgrid_Monkhorst_Pack
AtomicCoordinatesFormat Fractional
%block AtomicCoordinatesAndAtomicSpecies
0.66666667 0.33333333 0.62736262 3
0.66666667 0.33333333 0.37263738 3
0.33333333 0.66666667 0.5 2
0. 0. 0.56141409 1
0. 0. 0.43858591 1
0.66666667 0.33333333 0.5 1
%endblock AtomicCoordinatesAndAtomicSpecies
# --------------
# SPIN
# --------------
Spin spin-orbit
SpinOrbitStrength 1.0
WriteOrbMom T
%block DM.InitSpin
4 +
5 +
6 +
%endblock DM.InitSpin
# --------------
# XC
# --------------
xc.functional GGA
xc.authors PBE
# --------------
# GRID
# --------------
MeshCutoff 1000. Ry
GridCellSampling [ 2 2 2 ]
# --------------
# Solution Method
# --------------
SolutionMethod diagon
ElectronicTemperature 0.1 K
# --------------
# SCF
# --------------
SCF.DM.Tolerance 1.E-5
SCF.H.Tolerance 1.E-4 eV
SCF.Mix Hamiltonian
SCF.Mix.Spin all
SCF.Mixer.Method Pulay
SCF.Mixer.Weight 0.1
SCF.Mixer.History 6
SCF.Mixer.Kick 20
MaxSCFIterations 1000
DM.UseSaveDM T
# --------------
# MD
# --------------
MD.TypeOfRun CG
MD.Steps 1000
MD.MaxCGDispl 0.05 Ang
MD.MaxForceTol 0.005 eV/Ang
MD.VariableCell F
MD.UseSaveXV T
MD.UseSaveCG T
MD.MaxStressTol 0.01 GPa
#MD.TargetPressure 0.01 GPa
MD.PreconditionVariableCell 5.0 Ang
# --------------
# OUTPUT OPTIONS
# --------------
WriteMullikenPop 1
WriteEigenvalues T
WriteForces T
WriteCoorStep T
SaveHS T
Write.DM.NetCDF T
Write.DMHS.NetCDF T
CDF.Grid.Precision double
CDF.Save T
DM.UseSaveDM T
WriteCoorXmol T
Diag.ParallelOverK T

1
data/lat3_791/MESSAGES
Unescape View File

@ -0,0 +1 @@
INFO: Job completed

44
data/lat3_791/OUTVARS.yml
Unescape View File

@ -0,0 +1,44 @@
%YAML 1.2
---
siesta:
version: "master-post-4.1-268"
arch: "x86_64_MPI"
compiler: "GNU Fortran (GCC) 8.3.0"
fflags: "mpif90 -O2 -fPIC -ftree-vectorize -march=native"
fppflags: "-DFC_HAVE_ABORT -DMPI -DSIESTA__FLOOK -DCDF -DNCDF -DNCDF_4"
libs: "libfdict.a libncdf.a libfdict.a -lflookall -ldl -lnetcdff -lnetcdf -lhdf5_hhl -lhdf5 -lz -lmkl_scalapack_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm -ldl"
build: "mpi"
openmp: "no"
gemm3m: "no"
netcdf: "yes"
netcdf4: "yes"
netcdf4_mpi: "no"
metis: "no"
chess: "no"
elpa: "no"
flook: "yes"
pexsi: "no"
energies:
Ebs: -0.28235793E+02
Eions: 0.21377222E+03
Ena: 0.16680972E+02
Ekin: 0.18204901E+03
Enl: -0.10039819E+03
Eso: -0.16945358E-01
Edftu: 0.00000000E+00
DEna: -0.23487505E+01
DUscf: 0.40057219E+00
DUext: 0.00000000E+00
Exc: -0.94839892E+02
Ecorrec: 0.00000000E+00
Emadel: 0.00000000E+00
Emeta: 0.00000000E+00
Emolmec: 0.00000000E+00
Ekinion: 0.00000000E+00
Eharris: -0.21224544E+03
Etot: -0.21224545E+03
FreeEng: -0.21224545E+03
...

20
data/lat3_791/PARALLEL_DIST
Unescape View File

@ -0,0 +1,20 @@
Node 0 handles 8 orbitals.
Node 1 handles 4 orbitals.
Node 2 handles 4 orbitals.
Node 3 handles 4 orbitals.
Node 4 handles 4 orbitals.
Node 5 handles 4 orbitals.
Node 6 handles 4 orbitals.
Node 7 handles 4 orbitals.
Node 8 handles 4 orbitals.
Node 9 handles 4 orbitals.
Node 10 handles 4 orbitals.
Node 11 handles 4 orbitals.
Node 12 handles 4 orbitals.
Node 13 handles 4 orbitals.
Node 14 handles 4 orbitals.
Node 15 handles 4 orbitals.
Node 16 handles 4 orbitals.
Node 17 handles 4 orbitals.
Node 18 handles 4 orbitals.
Node 19 handles 4 orbitals.

75
data/lat3_791/TIMES
Unescape View File

@ -0,0 +1,75 @@
timer: Number of nodes = 20
timer: Busiest calculating node was node = 18
timer: Times refer to node = 18
timer: Total elapsed wall-clock time (sec) = 4921.130
timer: CPU times (sec):
Calc: Sum, Avge, myNode, Avg/Max = 98310.798 4915.540 4921.325 0.999
No communications time available. Compile with -DMPI_TIMING
Tot: Sum, Avge, myNode, Avg/Max = 98310.798 4915.540 4921.325 0.999
Program times printed if > 0.000E+00 of total
Program Calls Prg.com Prg.com Prg.tot Prg.tot Nod.avg
/Tot.com /Tot.tot/Nod.max
siesta 1 0.000 0.0000 4921.325 1.0000 0.999
Setup 1 0.000 0.0000 0.511 0.0001 0.984
bands 1 0.000 0.0000 0.000 0.0000 0.858
KSV_init 1 0.000 0.0000 0.000 0.0000 0.917
IterGeom 10 0.000 0.0000 4920.527 0.9998 0.999
state_init 10 0.000 0.0000 1.272 0.0003 0.989
hsparse 10 0.000 0.0000 0.081 0.0000 0.576
overlap 10 0.000 0.0000 0.279 0.0001 0.658
Setup_H0 10 0.000 0.0000 161.354 0.0328 1.000
naefs 20 0.000 0.0000 0.011 0.0000 0.886
MolMec 20 0.000 0.0000 0.000 0.0000 0.098
kinefsm 20 0.000 0.0000 0.278 0.0001 0.606
nlefsm 20 0.000 0.0000 48.182 0.0098 0.745
DHSCF_Init 90 0.000 0.0000 1163.358 0.2364 0.944
DHSCF1 90 0.000 0.0000 82.443 0.0168 0.994
INITMESH 270 0.000 0.0000 369.066 0.0750 0.554
DHSCF2 90 0.000 0.0000 1080.910 0.2196 0.940
REMESH 90 0.000 0.0000 469.449 0.0954 0.865
SPLOAD 180 0.000 0.0000 369.038 0.0750 0.554
REORD 1140 0.000 0.0000 0.206 0.0000 0.941
PHION 90 0.000 0.0000 426.782 0.0867 0.873
COMM_BSC 7602 0.000 0.0000 105.291 0.0214 0.536
POISON 552 0.000 0.0000 14.244 0.0029 0.987
fft 1104 0.000 0.0000 13.151 0.0027 0.969
IterSCF 372 0.000 0.0000 2858.456 0.5808 0.998
setup_H 382 0.000 0.0000 2051.209 0.4168 1.000
DHSCF 462 0.000 0.0000 2821.010 0.5732 0.961
DHSCF3 462 0.000 0.0000 2266.686 0.4606 1.000
rhoofd 462 0.000 0.0000 1029.321 0.2092 0.914
XC 462 0.000 0.0000 113.504 0.0231 0.998
GXC-CellXC 462 0.000 0.0000 109.178 0.0222 0.991
cellXC 462 0.000 0.0000 108.908 0.0221 0.990
vmat 392 0.000 0.0000 976.532 0.1984 0.999
writeHSX 392 0.000 0.0000 33.003 0.0067 0.993
compute_dm 372 0.000 0.0000 730.565 0.1484 0.996
diagon 372 0.000 0.0000 629.148 0.1278 1.000
cdiag 14880 0.000 0.0000 91.288 0.0185 0.986
cdiag1 14880 0.000 0.0000 4.822 0.0010 0.986
cdiag2 14880 0.000 0.0000 17.911 0.0036 0.981
cdiag3 14880 0.000 0.0000 65.579 0.0133 0.986
cdiag4 7440 0.000 0.0000 1.677 0.0003 0.977
MIXER 362 0.000 0.0000 3.093 0.0006 0.858
PostSCF 10 0.000 0.0000 1898.042 0.3857 1.000
DHSCF4 80 0.000 0.0000 554.322 0.1126 0.838
dfscf 80 0.000 0.0000 499.182 0.1014 0.823
overfsm 10 0.000 0.0000 0.035 0.0000 0.636
state_analysis 10 0.000 0.0000 1.382 0.0003 0.951
siesta_move 10 0.000 0.0000 0.005 0.0000 0.876
Analysis 1 0.000 0.0000 0.284 0.0001 0.970
No communications time available. Compile with -DMPI_TIMING
Definitions:
Program: Name of a time-profiled routine (or code section)
Calls: Number of profiled calls to a program
Prg.com: CPU time in communications in one program in one node
Tot.com: CPU time in communications in all progs. in one node
Prg.tot: total CPU time in one program in one node
Tot.tot: total CPU time in all programs in one node
Nod.avg: average calculation time in one program across nodes
Nod.max: maximum calculation time in one program across nodes
Calculation time: CPU time excluding communications

7078
data/lat3_791/Te.ion
View File

File diff suppressed because it is too large Load Diff

BIN
data/lat3_791/Te.ion.nc
View File

Binary file not shown.

7757
data/lat3_791/Te.ion.xml
View File

File diff suppressed because it is too large Load Diff

2971
data/lat3_791/Te.psf
View File

File diff suppressed because it is too large Load Diff

1
data/lat3_791/error.err
Unescape View File

@ -0,0 +1 @@
Job completed

1487
data/lat3_791/fdf-58450.log
View File

File diff suppressed because it is too large Load Diff

7
data/lat3_791/run-siesta.mpi
Unescape View File

@ -0,0 +1,7 @@
#!/bin/bash
#PBS -N Fe3GeTe2-uu
#PBS -e error.err
#PBS -q cola_d
#PBS -l select=1:ncpus=20:mpiprocs=20
cd $PBS_O_WORKDIR
mpirun siesta < Fe3GeTe2.fdf > Fe3GeTe2.out

71
test.ipynb
Unescape View File

@ -2,20 +2,20 @@
"cells": [ "cells": [
{ {
"cell_type": "code", "cell_type": "code",
"execution_count": 1, "execution_count": null,
"metadata": {}, "metadata": {},
"outputs": [ "outputs": [
{ {
"name": "stderr", "name": "stderr",
"output_type": "stream", "output_type": "stream",
"text": [ "text": [
"[Mac:83105] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Mac.501/jf.0/3811770368/sm_segment.Mac.501.e3330000.0 could be created.\n" "[Daniels-MacBook-Air.local:13657] shmem: mmap: an error occurred while determining whether or not /var/folders/yh/dx7xl94n3g52ts3td8qcxjcc0000gn/T//ompi.Daniels-MacBook-Air.501/jf.0/40173568/sm_segment.Daniels-MacBook-Air.501.2650000.0 could be created.\n"
] ]
}, },
{ {
"data": { "data": {
"text/plain": [ "text/plain": [
"'0.13.0'" "'0.14.3'"
] ]
}, },
"execution_count": 1, "execution_count": 1,
@ -46,23 +46,14 @@
"times = dict()\n", "times = dict()\n",
"times[\"start_time\"] = timer()\n", "times[\"start_time\"] = timer()\n",
"########################\n", "########################\n",
"# doesnt work with sisl\n", "# it works if data is in downloads folder\n",
"#\n",
"#\n",
"#\n",
"#'0.13.0'\n",
"#'0.14.1'\n",
"#'0.14.2'\n",
"#'0.14.3'\n",
"#'0.15.0'\n",
"#'0.15.1'\n",
"########################\n", "########################\n",
"sisl.__version__" "sisl.__version__"
] ]
}, },
{ {
"cell_type": "code", "cell_type": "code",
"execution_count": 2, "execution_count": null,
"metadata": {}, "metadata": {},
"outputs": [ "outputs": [
{ {
@ -80,16 +71,18 @@
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)", "\u001b[0;31mTypeError\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[2], line 104\u001b[0m\n\u001b[1;32m 90\u001b[0m simulation_parameters \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mdict\u001b[39m(\n\u001b[1;32m 91\u001b[0m path\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mNot yet specified.\u001b[39m\u001b[38;5;124m\"\u001b[39m,\n\u001b[1;32m 92\u001b[0m scf_xcf_orientation\u001b[38;5;241m=\u001b[39mscf_xcf_orientation,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 99\u001b[0m parallel_size\u001b[38;5;241m=\u001b[39msize,\n\u001b[1;32m 100\u001b[0m )\n\u001b[1;32m 102\u001b[0m \u001b[38;5;66;03m# digestion of the input\u001b[39;00m\n\u001b[1;32m 103\u001b[0m \u001b[38;5;66;03m# read in hamiltonian\u001b[39;00m\n\u001b[0;32m--> 104\u001b[0m dh \u001b[38;5;241m=\u001b[39m \u001b[43mfdf\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mread_hamiltonian\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 105\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[1;32m 106\u001b[0m simulation_parameters[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mgeom\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m=\u001b[39m fdf\u001b[38;5;241m.\u001b[39mread_geometry()\n", "Cell \u001b[0;32mIn[2], line 104\u001b[0m\n\u001b[1;32m 90\u001b[0m simulation_parameters \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mdict\u001b[39m(\n\u001b[1;32m 91\u001b[0m path\u001b[38;5;241m=\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mNot yet specified.\u001b[39m\u001b[38;5;124m\"\u001b[39m,\n\u001b[1;32m 92\u001b[0m scf_xcf_orientation\u001b[38;5;241m=\u001b[39mscf_xcf_orientation,\n\u001b[0;32m (...)\u001b[0m\n\u001b[1;32m 99\u001b[0m parallel_size\u001b[38;5;241m=\u001b[39msize,\n\u001b[1;32m 100\u001b[0m )\n\u001b[1;32m 102\u001b[0m \u001b[38;5;66;03m# digestion of the input\u001b[39;00m\n\u001b[1;32m 103\u001b[0m \u001b[38;5;66;03m# read in hamiltonian\u001b[39;00m\n\u001b[0;32m--> 104\u001b[0m dh \u001b[38;5;241m=\u001b[39m \u001b[43mfdf\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mread_hamiltonian\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 105\u001b[0m \u001b[38;5;28;01mtry\u001b[39;00m:\n\u001b[1;32m 106\u001b[0m simulation_parameters[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mgeom\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m=\u001b[39m fdf\u001b[38;5;241m.\u001b[39mread_geometry()\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/sisl/io/siesta/fdf.py:2062\u001b[0m, in \u001b[0;36mfdfSileSiesta.read_hamiltonian\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 2060\u001b[0m order \u001b[38;5;241m=\u001b[39m _listify_str(kwargs\u001b[38;5;241m.\u001b[39mpop(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124morder\u001b[39m\u001b[38;5;124m\"\u001b[39m, [\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mnc\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mTSHS\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mHSX\u001b[39m\u001b[38;5;124m\"\u001b[39m]))\n\u001b[1;32m 2061\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m f \u001b[38;5;129;01min\u001b[39;00m order:\n\u001b[0;32m-> 2062\u001b[0m H \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mgetattr\u001b[39;49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43mf\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43m_r_hamiltonian_\u001b[39;49m\u001b[38;5;132;43;01m{\u001b[39;49;00m\u001b[43mf\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mlower\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;132;43;01m}\u001b[39;49;00m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 2063\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m H \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 2064\u001b[0m _track(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mread_hamiltonian, \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfound file \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mf\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m\"\u001b[39m)\n", "File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/sisl/io/siesta/fdf.py:2239\u001b[0m, in \u001b[0;36mfdfSileSiesta.read_hamiltonian\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 2235\u001b[0m order \u001b[38;5;241m=\u001b[39m _parse_output_order(\n\u001b[1;32m 2236\u001b[0m kwargs\u001b[38;5;241m.\u001b[39mpop(\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124morder\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;28;01mNone\u001b[39;00m), \u001b[38;5;28;01mTrue\u001b[39;00m, [\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mnc\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mTSHS\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mHSX\u001b[39m\u001b[38;5;124m\"\u001b[39m], []\n\u001b[1;32m 2237\u001b[0m )\n\u001b[1;32m 2238\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m f \u001b[38;5;129;01min\u001b[39;00m order:\n\u001b[0;32m-> 2239\u001b[0m H \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;43mgetattr\u001b[39;49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43mf\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43m_r_hamiltonian_\u001b[39;49m\u001b[38;5;132;43;01m{\u001b[39;49;00m\u001b[43mf\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mlower\u001b[49m\u001b[43m(\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;132;43;01m}\u001b[39;49;00m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43margs\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[38;5;241;43m*\u001b[39;49m\u001b[43mkwargs\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 2240\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m H \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 2241\u001b[0m _track(\u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mread_hamiltonian, \u001b[38;5;124mf\u001b[39m\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfound file \u001b[39m\u001b[38;5;132;01m{\u001b[39;00mf\u001b[38;5;132;01m}\u001b[39;00m\u001b[38;5;124m\"\u001b[39m)\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/sisl/io/siesta/fdf.py:2094\u001b[0m, in \u001b[0;36mfdfSileSiesta._r_hamiltonian_hsx\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 2092\u001b[0m H \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n\u001b[1;32m 2093\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m f\u001b[38;5;241m.\u001b[39mis_file():\n\u001b[0;32m-> 2094\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[43mhsxSileSiesta\u001b[49m\u001b[43m(\u001b[49m\u001b[43mf\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mversion\u001b[49m \u001b[38;5;241m==\u001b[39m \u001b[38;5;241m0\u001b[39m:\n\u001b[1;32m 2095\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mgeometry\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m kwargs:\n\u001b[1;32m 2096\u001b[0m \u001b[38;5;66;03m# to ensure we get the correct orbital count\u001b[39;00m\n\u001b[1;32m 2097\u001b[0m kwargs[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mgeometry\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mread_geometry(\u001b[38;5;28;01mTrue\u001b[39;00m, order\u001b[38;5;241m=\u001b[39m[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mnc\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mTSHS\u001b[39m\u001b[38;5;124m\"\u001b[39m, \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mfdf\u001b[39m\u001b[38;5;124m\"\u001b[39m])\n", "File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/sisl/io/siesta/fdf.py:2271\u001b[0m, in \u001b[0;36mfdfSileSiesta._r_hamiltonian_hsx\u001b[0;34m(self, *args, **kwargs)\u001b[0m\n\u001b[1;32m 2269\u001b[0m H \u001b[38;5;241m=\u001b[39m \u001b[38;5;28;01mNone\u001b[39;00m\n\u001b[1;32m 2270\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m f\u001b[38;5;241m.\u001b[39mis_file():\n\u001b[0;32m-> 2271\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[43mhsxSileSiesta\u001b[49m\u001b[43m(\u001b[49m\u001b[43mf\u001b[49m\u001b[43m)\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mversion\u001b[49m \u001b[38;5;241m==\u001b[39m \u001b[38;5;241m0\u001b[39m:\n\u001b[1;32m 2272\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mgeometry\u001b[39m\u001b[38;5;124m\"\u001b[39m \u001b[38;5;129;01mnot\u001b[39;00m \u001b[38;5;129;01min\u001b[39;00m kwargs:\n\u001b[1;32m 2273\u001b[0m \u001b[38;5;66;03m# to ensure we get the correct orbital count\u001b[39;00m\n\u001b[1;32m 2274\u001b[0m kwargs[\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124mgeometry\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mself\u001b[39m\u001b[38;5;241m.\u001b[39mread_geometry(\u001b[38;5;28;01mTrue\u001b[39;00m)\n",
"File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/sisl/io/siesta/binaries.py:663\u001b[0m, in \u001b[0;36mhsxSileSiesta.version\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 660\u001b[0m \u001b[38;5;129m@property\u001b[39m\n\u001b[1;32m 661\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mversion\u001b[39m(\u001b[38;5;28mself\u001b[39m) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m \u001b[38;5;28mint\u001b[39m:\n\u001b[1;32m 662\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\" The version of the file \"\"\"\u001b[39;00m\n\u001b[0;32m--> 663\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43m_siesta\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mread_hsx_version\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfile\u001b[49m\u001b[43m)\u001b[49m\n", "File \u001b[0;32m~/Documents/oktatás/elte/phd/grogu_project/.venv/lib/python3.9/site-packages/sisl/io/siesta/binaries.py:737\u001b[0m, in \u001b[0;36mhsxSileSiesta.version\u001b[0;34m(self)\u001b[0m\n\u001b[1;32m 734\u001b[0m \u001b[38;5;129m@property\u001b[39m\n\u001b[1;32m 735\u001b[0m \u001b[38;5;28;01mdef\u001b[39;00m \u001b[38;5;21mversion\u001b[39m(\u001b[38;5;28mself\u001b[39m) \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m>\u001b[39m \u001b[38;5;28mint\u001b[39m:\n\u001b[1;32m 736\u001b[0m \u001b[38;5;250m \u001b[39m\u001b[38;5;124;03m\"\"\"The version of the file\"\"\"\u001b[39;00m\n\u001b[0;32m--> 737\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[43m_siesta\u001b[49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mread_hsx_version\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;28;43mself\u001b[39;49m\u001b[38;5;241;43m.\u001b[39;49m\u001b[43mfile\u001b[49m\u001b[43m)\u001b[49m\n",
"\u001b[0;31mTypeError\u001b[0m: function takes exactly 5 arguments (1 given)" "\u001b[0;31mTypeError\u001b[0m: function takes exactly 5 arguments (1 given)"
] ]
} }
], ],
"source": [ "source": [
"# this cell mimicks an input file\n", "# this cell mimicks an input file\n",
"fdf = sisl.get_sile(\"./lat3_791/Fe3GeTe2.fdf\") # ./Jij_for_Marci_6p45ang/CrBr.fdf\n", "fdf = sisl.get_sile(\n",
" \"/Users/danielpozsar/Downloads/nojij/Fe3GeTe2/monolayer/soc/lat3_791/Fe3GeTe2.fdf\"\n",
") # ./Jij_for_Marci_6p45ang/CrBr.fdf\n",
"# this information needs to be given at the input!!\n", "# this information needs to be given at the input!!\n",
"scf_xcf_orientation = np.array([0, 0, 1]) # z\n", "scf_xcf_orientation = np.array([0, 0, 1]) # z\n",
"# list of reference directions for around which we calculate the derivatives\n", "# list of reference directions for around which we calculate the derivatives\n",
@ -207,19 +200,7 @@
"cell_type": "code", "cell_type": "code",
"execution_count": null, "execution_count": null,
"metadata": {}, "metadata": {},
"outputs": [ "outputs": [],
{
"ename": "NameError",
"evalue": "name 'dh' is not defined",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[4], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m NO \u001b[38;5;241m=\u001b[39m \u001b[43mdh\u001b[49m\u001b[38;5;241m.\u001b[39mno \u001b[38;5;66;03m# shorthand for number of orbitals in the unit cell\u001b[39;00m\n\u001b[1;32m 3\u001b[0m \u001b[38;5;66;03m# preprocessing Hamiltonian and overlap matrix elements\u001b[39;00m\n\u001b[1;32m 4\u001b[0m h11 \u001b[38;5;241m=\u001b[39m dh\u001b[38;5;241m.\u001b[39mtocsr(dh\u001b[38;5;241m.\u001b[39mM11r)\n",
"\u001b[0;31mNameError\u001b[0m: name 'dh' is not defined"
]
}
],
"source": [ "source": [
"NO = dh.no # shorthand for number of orbitals in the unit cell\n", "NO = dh.no # shorthand for number of orbitals in the unit cell\n",
"\n", "\n",
@ -312,19 +293,7 @@
"cell_type": "code", "cell_type": "code",
"execution_count": null, "execution_count": null,
"metadata": {}, "metadata": {},
"outputs": [ "outputs": [],
{
"ename": "NameError",
"evalue": "name 'dh' is not defined",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[5], line 3\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m# for every site we have to store 3 Greens function (and the associated _tmp-s) in the 3 reference directions\u001b[39;00m\n\u001b[1;32m 2\u001b[0m \u001b[38;5;28;01mfor\u001b[39;00m i, mag_ent \u001b[38;5;129;01min\u001b[39;00m \u001b[38;5;28menumerate\u001b[39m(magnetic_entities):\n\u001b[0;32m----> 3\u001b[0m parsed \u001b[38;5;241m=\u001b[39m parse_magnetic_entity(\u001b[43mdh\u001b[49m, \u001b[38;5;241m*\u001b[39m\u001b[38;5;241m*\u001b[39mmag_ent) \u001b[38;5;66;03m# parse orbital indexes\u001b[39;00m\n\u001b[1;32m 4\u001b[0m magnetic_entities[i][\u001b[38;5;124m\"\u001b[39m\u001b[38;5;124morbital_indeces\u001b[39m\u001b[38;5;124m\"\u001b[39m] \u001b[38;5;241m=\u001b[39m parsed\n\u001b[1;32m 5\u001b[0m \u001b[38;5;66;03m# calculate spin box indexes\u001b[39;00m\n",
"\u001b[0;31mNameError\u001b[0m: name 'dh' is not defined"
]
}
],
"source": [ "source": [
"# for every site we have to store 3 Greens function (and the associated _tmp-s) in the 3 reference directions\n", "# for every site we have to store 3 Greens function (and the associated _tmp-s) in the 3 reference directions\n",
"for i, mag_ent in enumerate(magnetic_entities):\n", "for i, mag_ent in enumerate(magnetic_entities):\n",
@ -778,19 +747,7 @@
"cell_type": "code", "cell_type": "code",
"execution_count": null, "execution_count": null,
"metadata": {}, "metadata": {},
"outputs": [ "outputs": [],
{
"ename": "NameError",
"evalue": "name 'dh' is not defined",
"output_type": "error",
"traceback": [
"\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
"\u001b[0;31mNameError\u001b[0m Traceback (most recent call last)",
"Cell \u001b[0;32mIn[1], line 3\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;21;01mmatplotlib\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mpyplot\u001b[39;00m \u001b[38;5;28;01mas\u001b[39;00m \u001b[38;5;21;01mplt\u001b[39;00m\n\u001b[0;32m----> 3\u001b[0m coords \u001b[38;5;241m=\u001b[39m \u001b[43mdh\u001b[49m\u001b[38;5;241m.\u001b[39mxyz[\u001b[38;5;241m-\u001b[39m\u001b[38;5;241m3\u001b[39m:]\n\u001b[1;32m 6\u001b[0m plt\u001b[38;5;241m.\u001b[39mfigure(figsize\u001b[38;5;241m=\u001b[39m(\u001b[38;5;241m15\u001b[39m, \u001b[38;5;241m5\u001b[39m))\n\u001b[1;32m 7\u001b[0m plt\u001b[38;5;241m.\u001b[39msubplot(\u001b[38;5;241m131\u001b[39m)\n",
"\u001b[0;31mNameError\u001b[0m: name 'dh' is not defined"
]
}
],
"source": [ "source": [
"import matplotlib.pyplot as plt\n", "import matplotlib.pyplot as plt\n",
"\n", "\n",

Write Preview
Loading…
Cancel
Save