[Wien] cif2struct creates an empty file

To compound the problem I can't even prepare input by following the TiC example from the manual. After I choose 3% reduction parameter RMT values are still zero also Number of symmetry operations: generate instead of 48. Finally, tic.inst is not generated, instead I have a folder with: :log nn.

[Wien] cif2struct creates an empty file

Did you do userconfig to setup your PATH variable etc? On Fri, Aug 28, 2009 at 4:56 PM, Jonas Baltrusaitis wrote: > well, it can't find cif2struct script... Might be something wrong with > environmental settings, doesn't it? > > [jbaltrus at rs-003 mcg732]$ cif2struct mcg732.cif > -bash: cif2str

[Wien] L2main - QTL-B Error

Dear Professor Blaha Thank you very much for your support. I could solve the problems by optimizing RMT's and removing the P-s LO. Thanks again Now I want to dope LiFePO4 and for this I have constructed a super cell 2*2*2. But then my work station becomes so slow that I could not start the initi

[Wien] cif2struct creates an empty file

[Wien] cif2struct creates an empty file

Do it by hand at the terminal, e.g. "cif2struct mcg732.cif" and see what that gives. This does not sound like problem in the configuration. On Fri, Aug 28, 2009 at 3:46 PM, Jonas Baltrusaitis wrote: > Hi, > > I just installed WIEN2k on the AMD64 based cluster, went through > userconfig_lapw, sta

[Wien] cif2struct creates an empty file

yes so that's what confuses me right now. Can I repeat userconfig at any time? --- On Fri, 8/28/09, Laurence Marks wrote: > From: Laurence Marks > Subject: Re: [Wien] cif2struct creates an empty file > To: "A Mailing list for WIEN2k users" > Date: Friday, August 28, 2009, 3:15 PM > Did you do

[Wien] cif2struct creates an empty file

well, it can't find cif2struct script... Might be something wrong with environmental settings, doesn't it? [jbaltrus at rs-003 mcg732]$ cif2struct mcg732.cif -bash: cif2struct: command not found [jbaltrus at rs-003 mcg732]$ --- On Fri, 8/28/09, Laurence Marks wrote: > From: Laurence Marks >

[Wien] cif2struct creates an empty file

Hi, I just installed WIEN2k on the AMD64 based cluster, went through userconfig_lapw, started web interface, trying to create a case. When I upload mcg732.cif file and execute cif2struct, it destroys mcg732.cif file and creates and empty mcg732.outputcif2struct file. Web interface also claims

[Wien] electron transfer - RMT spheres

Reply to Gheorghe P The problem of finding MT radii in compounds is treated in LEED (low energy electron diffraction). You could consult PRB 75, 035408 (2007), PRB 68, 125405 (2003). The quality of these MT radii is tested against experiments. The MT radii in PRB 67, 075102 (2003) look to me as i

[Wien] 访问我的Netlog个人主页

t -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20090828/d347a71c/attachment.htm>