[Wien] plot 2D FermiSurface
Peter Blaha
pblaha at theochem.tuwien.ac.at
Thu Mar 26 11:22:31 CET 2009
You cannot put arbitrary numbers in there.
Is your mesh a 80/80 mesh or a 20/20 ??? Only you know what you have selected when generating
the k-mesh.
Also be careful with the last two parameters (1 1) If you do not understtand them, experiment
with 0/1 until it works.
> fermi level) and issued the command x lapw1. Then I got the
> case.spaghetti_ene file. After that I added */80 80 0.47 0.47 159 159 1
> 1/* to the head of this file and issued the command
> spagh2rho<case.spaghetti_ene. To my disappointment, no files like fortxx
> have been generated.
> when I changed the /*80 80 0.47 0.47 159 159 1 1* /to/ *20 20 *//*0.47
> 0.47 39 39 1 1* /and did the same job/, /some errors come up/ /as fllows:/
> ....
> * 7 17 -1.599240
> 7 18 -1.599390
> */* */*error reading file. Propably wrong mesh*
> /To my curiousty, however, the fortxx files had been genertaed, but the
> total number could not meet expection/ (/5 files should be generated ,
> here only 4 files generated)/
> /And now I really got confued by this problem. /
> /thanks for your kindness to help!
>
>
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P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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