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Added aengel_Paper to Tutorials #69

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528 changes: 528 additions & 0 deletions Tutorials/aengel_Paper/BinaryAlloy/NbMo/Nb0.3/Mo_mt_v
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58 changes: 58 additions & 0 deletions Tutorials/aengel_Paper/BinaryAlloy/NbMo/Nb0.3/Nb1_AtomicPartialDOS.dat
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Original file line number Diff line number Diff line change
@@ -0,0 +1,58 @@
Atom: Nb, Spin: 1, Partial Phase Shift and DOS at Energy = 0.73350389
Total DOS in Cell and MT Volumes = 22.29549345 19.31860363
==========================================================================
l m Partial_Phase Partial_DOS Partial_DOS_MT
0 0 -0.98993456 0.68626362 0.43966645
1 -1 -0.40121603 0.36798121 0.20201410
1 0 -0.40121603 0.36798121 0.20201410
1 1 -0.40121603 0.36798121 0.20201410
2 -2 1.37645387 4.05716454 3.63698209
2 -1 1.37645387 4.05716454 3.63698209
2 0 1.37645387 4.05716454 3.63698209
2 1 1.37645387 4.05716454 3.63698209
2 2 1.37645387 4.05716454 3.63698209
3 -3 0.00872636 0.02902659 0.01195628
3 -2 0.00872636 0.02902659 0.01195628
3 -1 0.00872636 0.02902659 0.01195628
3 0 0.00872636 0.02902659 0.01195628
3 1 0.00872636 0.02902659 0.01195628
3 2 0.00872636 0.02902659 0.01195628
3 3 0.00872636 0.02902659 0.01195628
4 -4 0.00028578 0.00180859 0.00047672
4 -3 0.00028578 0.00180859 0.00047672
4 -2 0.00028578 0.00180859 0.00047672
4 -1 0.00028578 0.00180859 0.00047672
4 0 0.00028578 0.00180859 0.00047672
4 1 0.00028578 0.00180859 0.00047672
4 2 0.00028578 0.00180859 0.00047672
4 3 0.00028578 0.00180859 0.00047672
4 4 0.00028578 0.00180859 0.00047672
Atom: Mo, Spin: 1, Partial Phase Shift and DOS at Energy = 0.73350389
Total DOS in Cell and MT Volumes = 22.15647255 19.77122052
==========================================================================
l m Partial_Phase Partial_DOS Partial_DOS_MT
0 0 -0.90014726 0.74186061 0.49104213
1 -1 -0.33782503 0.41221893 0.22801464
1 0 -0.33782503 0.41221893 0.22801464
1 1 -0.33782503 0.41221893 0.22801464
2 -2 1.74444301 3.99253827 3.70218489
2 -1 1.74444301 3.99253827 3.70218489
2 0 1.74444301 3.99253827 3.70218489
2 1 1.74444301 3.99253827 3.70218489
2 2 1.74444301 3.99253827 3.70218489
3 -3 0.00799382 0.02843993 0.01156791
3 -2 0.00799382 0.02843993 0.01156791
3 -1 0.00799382 0.02843993 0.01156791
3 0 0.00799382 0.02843993 0.01156791
3 1 0.00799382 0.02843993 0.01156791
3 2 0.00799382 0.02843993 0.01156791
3 3 0.00799382 0.02843993 0.01156791
4 -4 0.00026168 0.00179825 0.00047051
4 -3 0.00026168 0.00179825 0.00047051
4 -2 0.00026168 0.00179825 0.00047051
4 -1 0.00026168 0.00179825 0.00047051
4 0 0.00026168 0.00179825 0.00047051
4 1 0.00026168 0.00179825 0.00047051
4 2 0.00026168 0.00179825 0.00047051
4 3 0.00026168 0.00179825 0.00047051
4 4 0.00026168 0.00179825 0.00047051
58 changes: 58 additions & 0 deletions Tutorials/aengel_Paper/BinaryAlloy/NbMo/Nb0.3/Nb1_CrystalPartialDOS.dat
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Original file line number Diff line number Diff line change
@@ -0,0 +1,58 @@
Atom: Nb, Spin: 1, Partial Phase Shift and DOS at Energy = 0.73350389
Total DOS in Cell and MT Volumes = 7.79805656 6.07730664
==========================================================================
l m Partial_Phase Partial_DOS Partial_DOS_MT
0 0 -0.98993456 0.32710299 0.20944475
1 -1 -0.40121603 0.57854567 0.31757204
1 0 -0.40121603 0.57854567 0.31757204
1 1 -0.40121603 0.57854567 0.31757204
2 -2 1.37645387 0.98851298 0.88620437
2 -1 1.37645387 1.33608255 1.19755525
2 0 1.37645387 0.64094342 0.57485349
2 1 1.37645387 1.33608255 1.19755525
2 2 1.37645387 0.98851298 0.88620437
3 -3 0.00872636 0.05194784 0.02139448
3 -2 0.00872636 0.05664628 0.02332738
3 -1 0.00872636 0.05370194 0.02211472
3 0 0.00872636 0.04931669 0.02031411
3 1 0.00872636 0.05370194 0.02211472
3 2 0.00872636 0.05664628 0.02332738
3 3 0.00872636 0.05194784 0.02139448
4 -4 0.00028578 0.00483797 0.00127525
4 -3 0.00028578 0.01299638 0.00342535
4 -2 0.00028578 0.00901893 0.00237723
4 -1 0.00028578 0.00712675 0.00187817
4 0 0.00028578 0.00331317 0.00087377
4 1 0.00028578 0.00712675 0.00187817
4 2 0.00028578 0.00901893 0.00237723
4 3 0.00028578 0.01299638 0.00342535
4 4 0.00028578 0.00483797 0.00127525
Atom: Mo, Spin: 1, Partial Phase Shift and DOS at Energy = 0.73350389
Total DOS in Cell and MT Volumes = 8.19581468 6.65188307
==========================================================================
l m Partial_Phase Partial_DOS Partial_DOS_MT
0 0 -0.90014726 0.29857380 0.19751138
1 -1 -0.33782503 0.56419410 0.31202457
1 0 -0.33782503 0.56419410 0.31202457
1 1 -0.33782503 0.56419410 0.31202457
2 -2 1.74444301 1.10002186 1.02060435
2 -1 1.74444301 1.36769618 1.26854200
2 0 1.74444301 0.83234754 0.77266669
2 1 1.74444301 1.36769618 1.26854200
2 2 1.74444301 1.10002186 1.02060435
3 -3 0.00799382 0.05069408 0.02061678
3 -2 0.00799382 0.05562828 0.02262131
3 -1 0.00799382 0.05257437 0.02137934
3 0 0.00799382 0.04787364 0.01947295
3 1 0.00799382 0.05257437 0.02137934
3 2 0.00799382 0.05562828 0.02262131
3 3 0.00799382 0.05069408 0.02061678
4 -4 0.00026168 0.00484706 0.00126827
4 -3 0.00026168 0.01294641 0.00338712
4 -2 0.00026168 0.00904963 0.00236782
4 -1 0.00026168 0.00709030 0.00185484
4 0 0.00026168 0.00334103 0.00087466
4 1 0.00026168 0.00709030 0.00185484
4 2 0.00026168 0.00904963 0.00236782
4 3 0.00026168 0.01294641 0.00338712
4 4 0.00026168 0.00484706 0.00126827
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