[Pw_forum] hello, I have a error message about Fermi surface by xcrysden ?

Miguel Marti­nez miguel.martinez at ehu.es
Wed Feb 13 11:52:47 CET 2008

Dear colleagues,

I have found that, sometimes, when calculating Fermi surfaces using Eyvaz's 
code, the nscf run adds several kpoints to the output. This would not 
invalidate the results, but the bxsf would be unreadable in xcrysden. I've 
used two workarounds:

1) Perform the nscf run with nosym=.true.
2) Delete the excess k-points (the first ones seem to be correct)

So far I've seen this happen in a P6/mmm Be-Li alloy and in Fddd Gallium. 
As Bing-Hong Chen already has the bxsf, I'd work out how many points should 
there be (kx*ky*kz) and then use any decent text editor to delete the 
hundreds of excess lines.

Miguel Martínez Canales
    Dto. Física de la Materia Condensada
    Facultad de Ciencia y Tecnología
    Apdo. 644
    48080 Bilbao (Spain)
Fax:  +34 94 601 3500
Tlf:  +34 94 601 5326

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