[Wien] Still problem with CLMSUM

[L. D. Marks]

I know lapw0 somewhat, so since Peter's away I could have a look. Do you 
have a representative case.struct file.

On Sun, 12 Mar 2006, Jorissen Kevin wrote:

> It's not being created correctly : the 0's in the interstitial part are already in the potential files.  It happened both from command line and via w2web.  Non-parallel.
> Output of d-start agreed well with that from an older wien version (5.something) on another machine.
>
> Kevin.
>
>
> Kevin Jorissen
>
>
>
> Kevin Jorissen
> University of Washington
> Dept. of Physics
> Box 351560
> Seattle, WA-98195-1560
> U.S.A.
>
> phone  +1 206 543 3904
> fax      +1 206 685 0635
>
> e-mail kevin.jorissen at ua.ac.be
> web page http://fraangelico.phys.washington.edu/~jorissen
>
> ________________________________
>
> From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of L. D. Marks
> Sent: Sun 3/12/2006 11:20
> To: A Mailing list for WIEN2k users
> Subject: RE: [Wien] Still problem with CLMSUM
>
>
>
> Is case.vns/case.vsp being correctly created, and are you running lapw0
> locally or remotely with -p?
>
> On Sun, 12 Mar 2006, Jorissen Kevin wrote:
>
>> Hi,
>> I've been seeing similar problems as Michael.  The zeroes - and the problem - originate in lapw0.
>> I've been meaning to send more details, but the machine I've been testing on has crashed, and I'm unable to for the moment.
>>
>> kind regards
>>
>>
>> Kevin.
>>
>>
>> Kevin Jorissen
>>
>>
>>
>> Kevin Jorissen
>> University of Washington
>> Dept. of Physics
>> Box 351560
>> Seattle, WA-98195-1560
>> U.S.A.
>>
>> phone  +1 206 543 3904
>> fax      +1 206 685 0635
>>
>> e-mail kevin.jorissen at ua.ac.be
>> web page http://fraangelico.phys.washington.edu/~jorissen
>>
>> ________________________________
>>
>> From: wien-bounces at zeus.theochem.tuwien.ac.at on behalf of L. D. Marks
>> Sent: Sun 3/12/2006 5:24
>> To: A Mailing list for WIEN2k users
>> Subject: Re: [Wien] Still problem with CLMSUM
>>
>>
>>
>> The values in the case.clmval should not be zero. What you sent suggests
>> that the problem is not in mixer, but somewhere earlier. The case.clmval
>> files are produced by lapw2 and some related codes, so the next issue
>> is to determine whether the problem is in lapw2, the related codes or
>> earlier in lapw1.
>>
>> a) Look at all the clmval files, i.e. "grep -e PW *.clmval_* -A 5". Do
>> these all show zero's for the PW's ? If they don't, this implies a problem
>> in sumpara which adds them.
>>
>> b) Look at case.output2, do the bandranges look reasonable?
>>
>> c) Do a "grep -e :CHA *.output2_*", is lapw2 giving you charge?
>>
>> d) Look at your case.scf1_X (X=1,2... for as many processors as you used).
>> Do the eigenvalues look reasonable.
>>
>> e) You mentioned something about it working with a smaller GMAX. Can you
>> run it with a smaller GMAX, and then increase the value to find when/if it
>> breaks. (Save the calculations before increasing GMAX.) This is quite safe
>> to do.
>>
>> I would suspect that you have a problem related to the very large number
>> of your plane waves, but have no idea which code and until you narrowed
>> down more it's hard to help.
>>
>> -----------------------------------------------
>> Laurence Marks
>> Department of Materials Science and Engineering
>> MSE Rm 2036 Cook Hall
>> 2220 N Campus Drive
>> Northwestern University
>> Evanston, IL 60201, USA
>> Tel: (847) 491-3996 Fax: (847) 491-7820
>> email: L-marks at northwestern dot edu
>> http://www.numis.northwestern.edu
>> -----------------------------------------------
>>
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>>
>>
>
> Note: if you have an old email address for me, please note that "nwu" has
> been changed to "northwestern".
> -----------------------------------------------
> Laurence Marks
> Department of Materials Science and Engineering
> MSE Rm 2036 Cook Hall
> 2220 N Campus Drive
> Northwestern University
> Evanston, IL 60201, USA
> Tel: (847) 491-3996 Fax: (847) 491-7820
> email: L-marks at northwestern dot edu
> http://www.numis.northwestern.edu
> -----------------------------------------------
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
>

Note: if you have an old email address for me, please note that "nwu" has
been changed to "northwestern".
-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
http://www.numis.northwestern.edu
-----------------------------------------------