[Wien] LDA+U+SOC problem

Sorry, I gave a wrong advise. When usng LDA+U you have to use runsp_c (and cannot use run_lapw). So you have to accept the tetragonal symmetry structure with 16 operation. Am 02.08.2012 23:01, schrieb Zhang Haijun: On Wed, Aug 1, 2012 at 11:19 PM, Peter Blaha pblaha at

[Wien] LDA+U+SOC problem

i) If your case is non-magnetic, you should do the whole calculation with run_lapw and not with runsp(_c)_lapw ii) Even when using runsp_c_lapw, the program lapwdm checks the symmetry of a magnetic SO calculation, and it will stop, if you do not follow the suggestions of initso_lapw

[Wien] LDA+U+SOC problem

On Wed, Aug 1, 2012 at 11:19 PM, Peter Blaha pblaha at theochem.tuwien.ac.atwrote: i) If your case is non-magnetic, you should do the whole calculation with run_lapw and not with runsp(_c)_lapw But I cannot just do LDA+U with run_lapw. Is it true? If it is true, how can I do