Re: [Wien] Large band gap in LDA+U

2020-02-20 Thread Ali Baghizhadeh
= U-J and J=0 (for atom 14) From: Wien on behalf of Ali Baghizhadeh Sent: Thursday, February 20, 2020 5:16 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band gap in LDA+U Dear Fabian I did not use AFM option. I meant that my magnetic system

Re: [Wien] Large band gap in LDA+U

2020-02-20 Thread Tran, Fabien
(for atom 14) From: Wien on behalf of Ali Baghizhadeh Sent: Thursday, February 20, 2020 5:16 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band gap in LDA+U Dear Fabian I did not use AFM option. I meant that my magnetic system is AFM

Re: [Wien] Large band gap in LDA+U

2020-02-20 Thread Ali Baghizhadeh
i36> From: Wien on behalf of Tran, Fabien Sent: Thursday, February 20, 2020 5:08:33 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band gap in LDA+U You mentioned that you are doing AFM calculations, but case.inorb and case.indmc do not corr

Re: [Wien] Large band gap in LDA+U

2020-02-20 Thread Tran, Fabien
of AFM NiO in this file: $WIENROOT/SRC_templates/case.inorb From: Wien on behalf of Ali Baghizhadeh Sent: Thursday, February 20, 2020 4:37 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band gap in LDA+U Dear Prof. Laurence Thank you. My

Re: [Wien] Large band gap in LDA+U

2020-02-20 Thread Ali Baghizhadeh
behalf of Laurence Marks Sent: Thursday, February 20, 2020 4:58:23 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band gap in LDA+U How are you handling the Lu 4f? In general they will be wrong. 0.55 occupancy? Some supercell with O vacancies? On Thu, Feb 20, 2020 at 9:37 AM Ali Baghi

Re: [Wien] Large band gap in LDA+U

2020-02-20 Thread Laurence Marks
i > > > > *From:* Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] *On Behalf > Of *Laurence Marks > *Sent:* Thursday, 20 February 2020 16:31 > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Large band gap in LDA+U > > > > For LuFeO3 you need

Re: [Wien] Large band gap in LDA+U

2020-02-20 Thread Ali Baghizhadeh
Of Laurence Marks Sent: Thursday, 20 February 2020 16:31 To: A Mailing list for WIEN2k users Subject: Re: [Wien] Large band gap in LDA+U For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler). Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a guess. On Thu, Feb 20

Re: [Wien] Large band gap in LDA+U

2020-02-20 Thread Laurence Marks
For LuFeO3 you need to do something for the Lu (ScFeO3 is simpler). Beyond this, I suspect you setup the LDA+U incorrectly. However, this is a guess. On Thu, Feb 20, 2020 at 9:25 AM Ali Baghizhadeh wrote: > Dear Wien2k users > > I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using

[Wien] Large band gap in LDA+U

2020-02-20 Thread Ali Baghizhadeh
Dear Wien2k users I am trying to calculate band gap of h-(Lu,Sc)FeO3 oxide using WieN2k 19, with PBE potential. To do so, I used spin polarized AFM calculation by breaking symmetry of lattice to have opposite spin directions for Fe. Then after convergence of scf, I did optimize atomic