[Wien] Magnetism of dilute alloys

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[Wien] Magnetism of dilute alloys

Probably the magnetism got lost during your vasp calculation. Is it possible to do fixed-spin-moment calculations in vasp? If so, do the vasp calculation with a fixed moment of 2.5 mu_B, and use the result of the latter calculation as starting point of a regular vasp scf-cycle. Another way to

[Wien] blank struct file

I have no problems with your Mo3Sb7 struct file. I'm using ifort 11.0 and can get local rotation matrices. Everything runs as expected. Check/reinstall your ifort installation. Make sure you are using the correct libraries,... Am 13.05.2010 01:06, schrieb HK: Mohit, can't help you there,

[Wien] QUICK START

The file TiC_3.vector indicates that you clicked (activated) at some point the PARALELL button. Try the quickstart again in a fresh directory/project. Am 13.05.2010 00:29, schrieb Maria Helena Braga: Dear Wien2k users, I'm a begginer and I was starting by trying to run the example in the

[Wien] Supercells with Different Charges of the Cation

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[Wien] Supercells with Different Charges of the Cation

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[Wien] Magnetism of dilute alloys

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[Wien] LCAO vs. LAPW

The LMTO calculations use the ASA approximation (overlapping spheres, but no representation of wavefunctions in the interstital). It was used a lot when computers were slow, but nowadays ASA-LMTO is not state of the art. (There are also some full-potential LMTO versions around nowadays, which

[Wien] About mini_lapw

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