[Wien] problem generating case.in2_st, case.in2 and case.in1 files with initialization scripts

[saeid jalali]

Sometimes one needs to change case.inst, so it would not be a very good task for init_lapw. 
 
Saeid.
 

Jorissen Kevin <Kevin.Jorissen at ua.ac.be> wrote:
This 'problem' seems to occur more often.

Why don't we add a line to init, saying
if (! -e $case.inst) instgen



Kevin Jorissen

EMAT - Electron Microscopy for Materials Science (http://webhost.ua.ac.be/emat/)
Dept. of Physics

UA - Universiteit Antwerpen
Groenenborgerlaan 171
B-2020 Antwerpen
Belgium

tel +32 3 2653249
fax + 32 3 2653257
e-mail kevin.jorissen at ua.ac.be


________________________________

Van: wien-admin at zeus.theochem.tuwien.ac.at namens saeid jalali
Verzonden: do 10-2-2005 8:20
Aan: wien at zeus.theochem.tuwien.ac.at
Onderwerp: Re: [Wien] problem generating case.in2_st, case.in2 and case.in1 files with initialization scripts


Most likely you do not run first instgen command, do you?

If you start with only case.struct file without using w2web, you need (before running init_lappw) first to run insgen to generate case.inst.

The same problem does not occur using w2web, because struct generator of w2web generates itself case.inst file too.

Your,
Saeid.

"SENAPATI, Laxmidhar" wrote:

Hi Stefaan,
I could not solve this problem. But when i run the w2web, I donot see the same problem. All 
initialization scripts fine with w2web in my computer.

Thanks
lax



> somehow lstart does not produce case.in2_st, case.in2 and case.in1 
> though it produces all other files including optional files and some 
> other files such as case.in2_sy and case.in2_ls. Could anyone tell me 
> what is the problem with it? Infact there is no error messages for it. 
> Infact there is error message when I run dstart( for those missing files).

This indicates an error in symmetry (check case.outputs), which in turn
indicates an error in your case.struct. If you are unable to solve it,
report your case.struct to the mailing list, and tell us what kind of
structure you want to produce.

Stefaan




Laxmidhar Senapati
Post Doctoral Fellow
406 Latimer Hall#1460
University of California at Berkeley
Department of Chemistry and Pitzer Center for Theoretical Chemistry
Berkeley, CA 94720
Phone: 510-643-1659
email: senapl at berkeley.edu
senapl at holmium.cchem.berkeley.edu

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