[Wien] Error at lapw1 cycle

2011-11-29 Thread EGUCHI Gaku
Dr. Laurence Marks, Thanks a lot for your quick reply. I checked the mail readily but it seems a different problem, because I could run w2web and went through to `Struct- Gen' and `initialize calc.' without any problem. I also ran `./siteconfig' but couldn't find `-O3' option. Yeah it's the

[Wien] Error at lapw1 cycle

2011-11-29 Thread Maxim Rakitin
Please see my comment there about how to find it: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015688.html. Maxim 28.11.2011 22:02, EGUCHI Gaku ?: Dr. Laurence Marks, Thanks a lot for your quick reply. I checked the mail readily but it seems a different problem,

[Wien] header intact

2011-11-29 Thread bakhtiar ul Haq
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[Wien] Error at lapw1 cycle

2011-11-29 Thread EGUCHI Gaku
Dear Dr. Maxim Rakitin, Thanks for your reply. But it seems that the download page was already removed. Best regards, Gaku Eguchi (11/11/29 4:08), Maxim Rakitin wrote: Please see my comment there about how to find it:

[Wien] Error at lapw1 cycle

2011-11-29 Thread Maxim Rakitin
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[Wien] Error at lapw1 cycle

2011-11-29 Thread EGUCHI Gaku
Dear All, Dr. Gavin Abo send me how to download the `Update3' from the Intel' website, and I finally did it. Thanks for your help. Best regards, Gaku Eguchi (11/11/29 14:40), EGUCHI Gaku wrote: Dear Dr. Maxim Rakitin, Thanks for your reply. But it seems that the download page was already

[Wien] Problem with running scf calculation

2011-11-29 Thread yedu kondalu
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[Wien] vcoul

2011-11-29 Thread Peter Blaha
Hi, I'm not sure I understand exactly what you did. Anyway: put R2V (instead of NR2V) in case.in0 and you get the coulomb potential in a file case.vcoul (format as case.clmval), you can plot it using lapw5, or you can have a look at the spherical symmetric part V_00(r). Is this what you took in

[Wien] QTL-related question

2011-11-29 Thread Ovidiu Cretu
Dear all, I am running wien version 11.1 on a Dell Optiplex 755 running Fedora 12 (32bit), fortran compiler ifort 12.1.0 and math libraries MKL 10.3.7. The question concerns QTL, which I run in order to calculate some EELS spectra for a larger structure. The calculation is done, for both the SCF

[Wien] instaling wien2k

2011-11-29 Thread Zahra Talebi
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