| ... | ... | @@ -28,3 +28,29 @@ After having learned the basics, some additional topics are given below. |
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- [Magnetic exchange interactions](jumu/JijDij)
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- [Simulate ASA within new solver](jumu/simulasa)
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- [Virtual crystal approximation](jumu/VCA)
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## Examples and tips
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### Bulk calculations
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* [fcc Cu ASA: nonmagnetic scalar relativistic atomic sphere approximation (ASA) calculation](jumu/fcc_Cu_asa)
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* [fcc Cu FP: nonmagnetic scalar relativisitc full potential calculation](jumu/fcc_Cu)
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* [bcc Fe FP: magnetic scalar relativistic full potential calculation](jumu/bcc_Fe)
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* [fcc Au FP SOC: relativistic full potential calculation](jumu/fcc_Au_SOC)
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* [FePt_L10: scalar relativistic magnetic calculation with 2 atoms per unit cell](jumu/FePt_L10)
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* [hcp Co: fully relativistic (Dirac) magnetic calculation in ASA](jumu/hpc_Co_Dirac)
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* [Fe$`_{0.9}`$Co$`_{0.1}`$: scalar-relativistic full potential alloy calculation using CPA](CPA-example)
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* [bulk Si: correcting the Fermi energy using Lloyds formula](jumu/Si_lloyd)
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### Slab calculations
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* [Cu(111) FP](jumu/Cu111)
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* [Au(111) SOC, FP](jumu/Au111)
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* [Au(111) ASA, noSOC & SOC](jumu/Au111_ASA)
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* [semi-infinite Cu(111) FP noSOC](jumu/deci)
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* [Cr on Cu(111) SOC, FP, non-collinear magnetism](jumu/CrCu111)
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### Tips and tricks: Shared user advices / helpful scripts
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* [Converge potential for larger slab calculation](jumu/converge_potential_larger_slab_calc)
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* [Change 'NSPIN=1' to 'NSPIN=2'](jumu/change_nspin_1_to_2) |
