[Wien] Error in OPTIC

2015-02-02 Thread Luis Ogando
Another relevant information: when performing a sequential calculation for a previously problematic K-grid (parallel execution), OPTIC works without any error. All the best, Luis ___ Wien mailing list

Re: [Wien] EFG + ETA calculation

2015-02-02 Thread Peter Blaha
No, I don't think that for this system GGA+U or hybrids are appropriate. Is your supercell large enough (~100 atoms) ?? Did you relax the atomic positions ?? Maybe the Cd sits in a different position ?? Am 02.02.2015 um 20:09 schrieb Marcelo Barbosa: Dear all, I need to calculate the EFG and

[Wien] electron occupancy of d orbital

2015-02-02 Thread Devendra Singh Negi
Dear Prof.Blaha and WIEN2K user I am studying the charge transfer process caused by defect in CoO system. Calculated DOS plot suggests the charge transfer and spin configuration rearrangement near to vacancy atom. However I intended to find the occupancy of

Re: [Wien] electron occupancy of d orbital

2015-02-02 Thread Peter Blaha
case.scf (label :QTL) also in outputtup/dn ou find integrated DOS as function of energy Am 03.02.2015 um 04:47 schrieb Devendra Singh Negi: Dear Prof.Blaha and WIEN2K user I am studying the charge transfer process caused by defect in CoO system.

[Wien] EFG + ETA calculation

2015-02-02 Thread Marcelo Barbosa
Dear all, I need to calculate the EFG and ETA in a Cd impurity in Ga2O3 but using the usual GGA method gives me an ETA near 1 when experimentally it is known to be between 0.0 and 0.1. I would like then to ask what is the best method to get good EFG and ETA values in such a case: - use GGA+U