[Wien] A problem with icc and wien2k

2011-02-21 Thread EGUCHI Gaku
Thanks. I'd add these 3 options and recompile it. N.B., did you use an energy or select a localization -- I've found the later to be tricky. I used the energy: -6.0 Ry, the default setting (I use w2web), and I do not change any other parameters. (11/02/20 4:21), Laurence Marks wrote: Can you

[Wien] A problem with icc and wien2k

2011-02-21 Thread EGUCHI Gaku
The lstart successfully worked by adding `DVC=137.0359895'. I could not notice it if you weren't tell. Thanks. After the lstart, I came across another error during SRC run on w2web. The STDOUT is: LAPW0 END LAPW1 END forrtl: severe (408): fort: (18): Dummy

[Wien] why case.energy is empty

2011-02-21 Thread guohuaihong
Hi there, In my calculation, I got the case.energy files,but I find that case.energy file is empty,while some of the case.energy_* is not empty,so my questions is as followed: how to do can get the file:case.energy? Any help is appreciated. Kind regards H.H.GUO -- ???:

[Wien] why case.energy is empty

2011-02-21 Thread Peter Blaha
Obviously, a parallel calculations creates case.energy_*, while a serial one creates case.energy. Am 21.02.2011 08:12, schrieb guohuaihong: Hi there, In my calculation, I got the case.energy files,but I find that case.energy file is empty,while some of the case.energy_* is notempty,so my

[Wien] inclmcopy setup

2011-02-21 Thread Peter Blaha
In order to help, I have to understand the structures. From your AF struct file I would not know how you want to construct an AFM cell. Pu1 and Pu2 could be AF, having spin-up and dn. But Pu3 has mult 2 and is either up or dn, but not AFM ??? Also Pu1 and Pu2 = up and Pu3 = dn is NOT an AFM

[Wien] case.psink file and drawing wavefunctions

2011-02-21 Thread Mohamad Monazam
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[Wien] A problem with icc and wien2k

2011-02-21 Thread César de la Fuente
Thanks.Cesar. -Mensaje original- De: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] En nombre de Peter Blaha Enviado el: domingo, 20 de febrero de 2011 8:52 Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] A problem with icc and

[Wien] 'LOPW' - Plane waves exhausted

2011-02-21 Thread Volodymyr Svitlyk
' - Plane waves exhausted. I guess something is wrong in the way I feed the klist? Thank you. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110221/91c58f9c/attachment.htm