[Wien] problem with dstart

2013-03-05 Thread Fecher, Gerhard
It also may appear if you use dstart after initso Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Ins

[Wien] problem with dstart

2013-03-05 Thread Peter Blaha
No, there is a previous error in the initialization in lstart. (case.rsp is created by lstart) Typically this may happen if your case.inst file is not consistent with the number of atoms in case.struct. I suggest to rm case.inst init_lapw On 03/05/2013 10:36 AM, Serena Corallini wrote: >

[Wien] setrlimit routine in Mac OS X platform

2013-03-05 Thread Laurence Marks
There should be W2kutils.c the lines #ifdef __APPLE__ limit.rlim_cur = limit.rlim_max ; /* RLIM_INFINITY */ #else limit.rlim_cur = RLIM_INFINITY ; #endif Maybe this is not being recognized in your Mac OS X, in which case try ( see http://lists.apple.com/archives/unix-porting/2004/Mar/msg

[Wien] problem with dstart

2013-03-05 Thread Serena Corallini
Dear all, we are interesting in some calculation for different kind of structure: the one that give the dstart problem is for the P4mm space group with cell built from 2 Perovskite units (2xABO3) removing the oxygen on the common face to simulate a vacancy. Initialization is ok up to Comm