[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

2012-10-01 Thread yedu kondalu
? Thanks in advance. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121001/e15286cf/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: BaFCl.struct Type

[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

2012-10-01 Thread Stefaan Cottenier
Could you post the case.struct, the details of the initialization and your run_lapw command? I would like to try to reproduce this, as we are facing a similar problem with 12.1 in some large cells that are not so comfortable for further testing (in our case, it happens only with FOR in

[Wien] Valence_Configuration_in_d-shell

2012-10-01 Thread mostefa djermouni
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[Wien] Valence_Configuration_in_d-shell

2012-10-01 Thread Peter Blaha
I don't understand your question. You cannot do a calculation with one electron more or less on some atom. It will come out. This is what is called ab initio. Am 01.10.2012 18:03, schrieb mostefa djermouni: Dear Prof. Peter Blaha sir, /I asked this quetion/ in past messages, but with

[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

2012-10-01 Thread Peter Blaha
I'd expect something else went wrong. The error in line 518 in fermi.F is atypical. Are your input files ok ? Are your eigenvalues from lapw1 reasonable ? Am 01.10.2012 15:43, schrieb yedu kondalu: Dear users and experts, So far, we are doing calculations using WIEN2k 11.1 version and we