[Wien] Error in OPTIC
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 Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] EFG + ETA calculation
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 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 for the 3d orbitals of Ga and 4d orbitals of Cd? - use onsite-exact-exchange / hybrid functionals for those orbits? - use hybrid functionals for all electrons? or do you think these different options won’t change the ETA? Best regards, Marcelo Barbosa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] electron occupancy of d orbital
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 electron in every d orbitals(or eg/t2g)after the scf calculation. So how or in which file i can find the electron occupancy of d orbital? I guess case.outputst gives the occupancy before the SCF calculation??? Thanks Devendra Singh Negi ICMS,JNCAS Bangalore ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] electron occupancy of d orbital
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. Calculated DOS plot suggests the charge transfer and spin configuration rearrangement near to vacancy atom. However I intended to find the occupancy of electron in every d orbitals(or eg/t2g)after the scf calculation. So how or in which file i can find the electron occupancy of d orbital? I guess case.outputst gives the occupancy before the SCF calculation??? Thanks Devendra Singh Negi ICMS,JNCAS Bangalore ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] EFG + ETA calculation
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 for the 3d orbitals of Ga and 4d orbitals of Cd? - use onsite-exact-exchange / hybrid functionals for those orbits? - use hybrid functionals for all electrons? or do you think these different options won’t change the ETA? Best regards, Marcelo Barbosa ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
