wshao1995

magnetic cluster expansion

4

Recently, I saw a literature about the chemical and magnetic degrees of freedom of (Mn,Fe)Ru2Sn system. DOI: 10.1103/PhysRevMaterials.3.104411. However, I have some doubts need to be solved: (1)When we study...

CASM impoort large poscar

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Dear Developers, I used casm monte -s metropolis_grand_canonical.json --final-POSCAR 10 to get a POSCAR file. Now, I tried to use casm import -p POSCAR to import this structure, but it...

relaxed_magmom is unknow

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Hello developers: When I used the casm query -k relaxed_magmom to get the magnetic moment of configurations, I found the magnetic moment of all configurations shows unknow. How should I...

error in casm update

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Dear developers, We are now working on the magnetic cluster expansion by using CASM. As the prim.json file shows, we set different initial spins for Co. Then different magnetic configurations...

displacement degree of freedom

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Hi developers, I recently read an study of vibrational cluster expansion. DOI: 10.1103/PhysRevB.88.214111. I have some questions about this article: 1. This article contains an initial structure, according to the...

enumerate ConfigenumSiteDoF with min_nonzero or max_nonzero parameters

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when I run " casm enum --method ConfigEnumSiteDoFs -s dis.json", where dis.json including: { "confignames" : [ "SCEL1_1_1_1_0_0_0/0" ], "dof" : "disp", "max" : 0.1, "max_nonzero" : 1, "min" :...