Re: [Wien] please help about error in lapwdm in GGA+U approach‏

2016-04-02 Thread Gavin Abo
As posted previously, probably nobody can help you with the information that you have provided [ http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14046.html ]. Error in LAPW2DM is usually because the calculation fails the spin orbit determinant (so-det) check [

[Wien] please help about error in lapwdm in GGA+U approach‏

2016-04-02 Thread mitra narimani
Hi dear wien users When I run my calculations in GGA+U approach, I contact to a problem in first sycle of my run: error in lapwdm my calculations are in presence of spin orbit interaction and my case is Np0.03Sc0.97PdBi. I send this email for the second time, please help and guide me to solve this