[Wien] help required

2012-03-19 Thread Peter Blaha
grep :RKM case.scf It will tell you, what the actual RKMax is, which was reduced automatically due to the NMATMAX value set during installation of WIEN2k (memory-limitation). Am 17.03.2012 03:47, schrieb arqum hashmi: Dear users previously i asked about one system with 50 atoms in a unit

[Wien] STOP CORE END

2012-03-19 Thread Stefaan Cottenier
My guess: there is no error at all here. Depending on the OS and compiler (and/or compiler settings?), the 'end' message can be different. Probably the piece of code in SRC_lcore was compiled in a different way (even with a different compiler?) then the rest of your wien2k installation. Maybe

[Wien] Emax in case.in1 within spin-orbit coupling calculations

2012-03-19 Thread hyunjung kim
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[Wien] another criteria for the option 6 of the optimization

2012-03-19 Thread sufyan
should do also another criteria like the options 3 and/or 4? thanks sufyan naji -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120319/daa46ce4/attachment.htm

[Wien] Emax in case.in1 within spin-orbit coupling calculations

2012-03-19 Thread hyunjung kim
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[Wien] Emax in case.in1 within spin-orbit coupling calculations

2012-03-19 Thread Stefaan Cottenier
Just as the total energy will decrease asymptotically (=forever) if you increase RKMax, it will decrease asymptotically if you increase Emax. How do you find the appropriate RKMax? == not by monitoring the total energy as such, but either energy *differences* or your observable property of

[Wien] Question on spin-orbit coupling calculation

2012-03-19 Thread hyunjung kim
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[Wien] EF not accurate

2012-03-19 Thread Lyudmila Dobysheva
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