[Wien] antiferromagnetic problem

2011-04-03 Thread pankaj srivastava
attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110403/0167ba3f/attachment.htm

[Wien] increase NGAU

2011-04-03 Thread lisa.siggel...@lrz.tu-muenchen.de
Dear Wien2k users, i am using Wien2k_10.1 and at the moment i am performing calculations concerning Bader's AIM. As i have the impression, that the charge density calculated could be better, i increased the default LM-list up to LMMAX=8. I obtain an error message: Error in LAPW1 'ATPAR' - more

[Wien] Hi

2011-04-03 Thread Peter Blaha
When you do parallel calculations, the vector files are called case.vector_1, ..2, ... Thus also for the DOS you have to specify x lapw2 -qtl -p This will run only ONE lapw2-job, but use the parallel vectors. Am 03.04.2011 10:42, schrieb Rajagopalan Mathrubutham: Dear Dr Blaha, Greeting

[Wien] increase NGAU

2011-04-03 Thread Peter Blaha
In principle you have to test it and increase it eventually a couple of times. However, I'm a bit surprised that the problem happens for L=4 ??? Am 03.04.2011 11:50, schrieb Lisa.Siggelkow at lrz.tu-muenchen.de: Dear Wien2k users, i am using Wien2k_10.1 and at the moment i am performing

[Wien] antiferromagnetic problem

2011-04-03 Thread Peter Blaha
You have to attach a struct file, not just copy the text, because it gets completely scrambled. Anyway, it can't be correct. An anti ferromagnet must have identical Cr atoms, only the spin is different. But you have 3 different Cr atoms ? Am 03.04.2011 10:13, schrieb pankaj srivastava: