[Wien] too large kpoints and nonscf calculations

[Peter Blaha]

I need your struct file (to private email), then I might be able to help 
with    x kgen.


We do not know, what you want to get out from your non-scf calculation.

If you need a good DOS, you would do after the firt scf run:

x kgen
x lapw1
x lapw2 -qtl
x tetra



Am 26.02.2011 12:36, schrieb guohuaihong:
>     Dear all
>
>     I would like to perform a scf calculation with small kpoints,and
>     then do nonscf calculation
>
>     with a large kpoints. So my questions is :
>
>     1 what to do when I want a nonscf calculation with a larger kpoints.
>
>     2 when I only do scf calculation with too large kpoins.
>
>     The warning is as followed:
>
>     ==================================================
>
>     NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
>     length of reciprocal lattic vectors: 1.422 1.422 1.422 66.943 66.943
>     66.943
>     nmax too large in ord1.f, set indexm at least 1724976
>     nmax, redimension ord1.f
>     1.692u 0.504s 0:02.19 100.0% 0+0k 0+0io 0pf+0w
>     ===============================================
>
>     So I recomplier the order1.f , however,I still failed to use as
>     large as 82 82 82 kpoints.
>
>     Actually I'm confused by the 'nmax'. Can you explain it,please?
>
>
>     Thanks you
>
>     H.H.GUO
>     Magnetism and Magnetic Materials Division
>     Shenyang Materials Science National Laboratory
>     Institute of Metal Research
>     Chinese Academy of Sciences
>     72 Wenhua Road,Shenyang 110016, China
>
>
>     +86-15140243901 (mobile)
>     work: hhguo at imr.ac.cn
>
>
>
>
>
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
Getreidemarkt 9
A-1060 Vienna
Austria
+43-1-5880115671