[Wien] ROTDEF error at lapw0 when applying mode distortion

2012-05-17 Thread Peter Blaha
No, you did not read my reply correctly. I was saying that even with your distorted struct file (0.15) I do NOT get a rotdef error. Furthermore, in your first email you sent the following error message: 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 2 4 'ROTDEF' -

[Wien] Wienncm

2012-05-17 Thread Hena Das
Hi Lyudmila Dobysheva, lapw1 has created some of the files, such as .processes, .machine1, .machine2, lapw*.def, lapw1.error, script. However .machine1 and .machine2 files are empty, which is supposed to be not the case. I have not received any messages in /var/mail/my_account regarding the

[Wien] Suggestions on min_lapw

2012-05-17 Thread Laurence Marks
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