[Wien] error in compilation

2013-03-15 Thread Mathrubutham Rajagopalan
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[Wien] error in compilation

2013-03-15 Thread Gavin Abo
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[Wien] Nonlinear optics using WIEN2k

2013-03-15 Thread Choudhary,Kamal
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[Wien] SCF crash, XLF IBM

2013-03-15 Thread Luis Ogando
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[Wien] SCF crash, XLF IBM

2013-03-15 Thread Laurence Marks
Peter may have some ideas but I suspect that you need to tell us what they changed in the source code. That is very dangerous. On Fri, Mar 15, 2013 at 11:27 AM, Luis Ogando lcodacal at gmail.com wrote: Dear WIEN2k community, I am trying to use WIEN2k 12.1 in the Spanish Supercomputing

[Wien] SCF crash, XLF IBM

2013-03-15 Thread Luis Ogando
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[Wien] SCF crash, XLF IBM

2013-03-15 Thread Peter Blaha
Hard to tell what could cause the problem. Hopefully, the code changes did not introduce something odd. My suspicion is the xlf compiler, because: line 516 in SRC_lapw2/fermi.F is: 14 READ(ITAP,*) NUM,E1 and it is reading from a filecase.energy A valid case.energy file looks