[Wien] in1c problem

[Peter Blaha]

Hi,
I've never seen this problem before. You seem to have a valid case.inc file.
You do not need case.incup* files and I do NOT understand how and where 
they are created.

A possible idea is your "case" name:  material-1

a "minus" sign has often a special meaning in Unix and one should avoid the
minus in any filename. A better name would be: material_1

However, this does not at all explain why the error appears only after the
20th cycle ???

Regards



I met a problem with mixer that I do not understand and I really need your help.

 The error appeared not at the first SCF cycle but after many SFC cycles (after 20th SFC).

 The mixer.error file gives

 'MIXER' - can't open unit:  7
 'MIXER' -        filename: material-1.inc

 I checked the input files and obtain the following list from w2web interface. I see a lots of material-1.incup* file
which is empty.

 Does this error relate to the our server or something is wrong with my calculation, or with compilation of new
version of Wien2k?

 I performed my calculation with the latest version of  WIEN2k (25-05). Running in parallel mode. Our server is SGI
Origin 2000, running IRIX 6.5.
 
If I perform my calculation with runsp_lapw -p -in1new 3 -cc 0.0001 (or -ec 0.0001) I haven't got such error.

I got this error when I run optimization: min_lapw -I -j "runsp_lapw -I -fc 1.0 -renorm -i 40 -p"

I did my calculation with some other materials which is the same material family and I got the same error.
 
I deeply thank for your helps.


                                      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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