[Wien] about x lapw1 -nmat_only

2011-01-05 Thread Peter Blaha
case.vsp is generated by lapw0 in the first scf cycle. ls -als *vsp* You should see case.vsp_st (generated by lstart) and cp case.vsp_st case.vsp x lapw1 -nmat_only Am 05.01.2011 09:05, schrieb Aboudi Hamouda: Dear Wien2k developers and users, I am trying to run a openmpi calculation but

[Wien] about x lapw1 -nmat_only (2)

2011-01-05 Thread Aboudi Hamouda
an idea about it ? Best regards, -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110105/88d8449e/attachment.htm

[Wien] error lapw0

2011-01-05 Thread van...@urisan.tche.br
Dear Wien2k users, I'm having trouble calculating multilayer is happening beneath the error. help. Calculating fe4n in /home/vandao/meus/fe4n on Fisica-Host-Wien2k with PID 25611 start (Wed Jan 5 12:29:50 BRST 2011) with lapw0 (40/99 to go) cycle 1 (Wed Jan 5 12:29:50

[Wien] [SPAM?] Re: about x lapw1 -nmat_only (2)

2011-01-05 Thread Peter Blaha
the file sub6.vns must be empty ! ls -als *vns line 20 in rdswar.F is a read statement with an end= exception, so it should continue when the end of the file is reached. Otherwise, you can run x lapw0 to produce proper vsp and vns files. Am 05.01.2011 09:24, schrieb Aboudi Hamouda: Dear

[Wien] about x lapw1 -nmat_only (3)

2011-01-05 Thread Aboudi Hamouda
/20110105/bd60c6e1/attachment.htm