[Wien] ERROR in Spin Polarized Calculation with Spin-Orbit

2014-05-14 Thread hüsnü kara
Dear Wien Users, I try to get spin-polarized calculation including spin-orbit. Firstly I got regular structure and Initialization. Then I got SCF cycle screen, I clicked on spin polarized and spin-orbit box. I started the SCF cycle. I got initialization of spin-orbit calculations page. *--edit

Re: [Wien] ERROR in Spin Polarized Calculation with Spin-Orbit

2014-05-14 Thread Gavin Abo
As mentioned previously, initso_lapw of w2web is not so user friendly [http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10519.html]. If you run initso_lapw in a terminal, it will try to 'automatically' create the case.inso file for you. However, as you have seen in w2web, you