[Wien] Suggestions on min_lapw

2012-05-21 Thread Laurence Marks
a few hints Sir, ** ** Regards ** ** Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120521/ea11d6dc/attachment.htm

[Wien] Wienncm

2012-05-21 Thread Lyudmila Dobysheva
On 18.05.2012 18:52, Hena Das wrote: The current format of .machines file I am using is the following : 4:compute-3-2 4:compute-3-2 Peter Blaha wrote: is not supported since it applies to a mpi-parallelization, but you can only do k-parallelization. I use to take a .machines file similar to

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Peter Blaha
RKmax is defined in case.in1(c), not case.inc. I don't know whar you want to look up in case.inc after an scf-cycle And yes, when unit cells become large, the number of PW could grow beyond what you have defined during installation as NMATMAX (check SRC_lapw1/param.inc) and then the

[Wien] FW: Suggestions on min_lapw

2012-05-21 Thread Ghosh SUDDHASATTWA
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[Wien] FW: Suggestions on min_lapw

2012-05-21 Thread Lyudmila Dobysheva
On 21.05.2012 16:55, Ghosh SUDDHASATTWA wrote: The struct file has been volume optimized and the relaxed lattice parameters are shown... On 21.05.2012 17:23, Peter Blaha wrote: PS: I doubt that for these unrelaxed positions the volume relaxation is any good. On 21.05.2012 17:41, Ghosh

[Wien] Vacuum is not optimized, why?

2012-05-21 Thread Saeid Jalali
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