[Wien] program stops after few scf cycles

2012-05-07 Thread AJAY SINGH VERMA
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[Wien] program stops after few scf cycles

2012-05-07 Thread t...@theochem.tuwien.ac.at
Without being more specific, it is impossible to help you. What is the error message (in the standard output or in the error file)? On Mon, 7 May 2012, AJAY SINGH VERMA wrote: > > respected users, > the scf cycle terminates itself after 5th iteration leaving LAPW2 file error > below is my .str

[Wien] program stops after few scf cycles

2012-05-07 Thread Laurence Marks
Please provide more information: * What RKMAX * What k-points * What case.in1c * What error in LAPW2 (QTL-B?) On Mon, May 7, 2012 at 6:21 AM, AJAY SINGH VERMA wrote: > respected users, > the scf cycle terminates itself after 5th iteration leaving LAPW2 file error > below is my .struct file..Plz