[Wien] Error in dstart when calculating a 64-nonequivalent-atom unit cell

[Peter Blaha]

> I am trying to calculate a unit cell containing 64 atoms with each nonequivalent. But something goes wrong in dstart.
>
> The output file case.clmsum is null, and case.outputd seems to be cut abruptly at the end of the file. There should be 64 lines of Kappes (such as ¡°Kappe: a,b,eps:     3.22772   2.69089   0.01330¡±), but only 44 lines with the last line
I expect that your case.inst file is not suitable. Try
instgen_lapw    (and overwrite the old one). Did it say it finds 64 atoms ?

With the new case.inst file run    x lstart   and (if there is no problem
reported in case.outputst)    x dstart (-c)


> I have revised the parameter NCOM in param.inc under the directory SRC_dstart, changing its default value of 121 to a large one, e.g. 200. But the result is e

Do NOT mess around with these parameters. Usually you MUST NOT change
parameters except NMATMAX and NUME, unless you "know what you are doing".

                                      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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