[Wien] help required

2012-04-08 Thread Fecher, Gerhard
did you give the correct Fermi energy for spaghetti ? did you check e.g. case.scf or shorter case.scf2 whether it reports an insulator behavior and a band gap ? is your DOS Zero or only very small at the Fermi energy ? Ciao Gerhard Dr. Gerhard H. Fecher

[Wien] help required

2012-04-08 Thread Rocquefelte
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[Wien] help required

2012-04-08 Thread arqum hashmi
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[Wien] TELNES and problem of SO

2012-04-08 Thread Peter Blaha
Check EMAX in case.in1 AND case.inso Eventually you may also have to increase NUME in SRC_lapws1/param.inc (and recompile). 2. In DOS calculation When I include the SO in case.outputtup it can be found 'EMAX reduced due to lower HIGHEST BAND-minimum EMIN, DE, EMAX: -0.5 0.00200

[Wien] help required

2012-04-08 Thread arqum hashmi
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[Wien] help required

2012-04-08 Thread Fecher, Gerhard
did you check e.g. case.scf or shorter case.scf2 whether it reports an insulator behavior and a band gap ? if it reports a gap, what is its size ? does it depend on the number of k-points ? Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and

[Wien] help required

2012-04-08 Thread Rocquefelte
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[Wien] help required

2012-04-08 Thread arqum hashmi
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[Wien] force minimization

2012-04-08 Thread Laurence Marks
Sorry, no idea. If it worked, then ignore it. Did it occur just once, or many times? If you see this type of message many times there could be some issues with your cluster. Do a google search on failed to map segment from shared object:Cannot allocate memory and you will find that this is