[Wien] antiferromagnetic problem

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: > Res

[Wien] increase NGAU

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 cal

[Wien] Hi

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 f

[Wien] Hi

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[Wien] increase NGAU

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] antiferromagnetic problem

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