Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread Luis Ogando
Dear Martin Gmitra, Some time ago, we had some comments about this issue in the mailing list. Please, take a look at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html . Nevertheless, your specific questions should be answered by more experienced users/developers.

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread Peter Blaha
Hi, Sorry, I have no idea what the SO splitting of those previous calculations has been. In order to get an estimate, compare the partial charges of those splitted states. If there is a slight change in hybridization with slightly modified s,p,d character of the two atoms, it may explain

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread Martin Gmitra
Dear Peter, Thanks for your answer. Could you please give me a starting hint how to couple mBJ with PBE correlation instead LDA (I do not see any flag, needed code modification)? Best regards, Martin Gmitra Uni Regensburg On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Hi, Sorry,

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread tran
Are you using a wien2k version which is recent enough to allow keywords (instead of numbers) in case.in0? On Fri, 6 Feb 2015, Martin Gmitra wrote: Dear Peter, Thanks for your answer. Could you please give me a starting hint how to couple mBJ with PBE correlation instead LDA (I do not see any

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread Martin Gmitra
Yes, I'm using recent v14.2. On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Are you using a wien2k version which is recent enough to allow keywords (instead of numbers) in case.in0? On Fri, 6 Feb 2015, Martin Gmitra wrote: Dear Peter, Thanks for your answer.

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread Martin Gmitra
Did you mean? TOT EX_LDA EC_PBE VX_MBJ VC_PBE What does it mean if one takes ? TOT EX_PBE EC_PBE VX_MBJ VC_PBE Thanks, Martin On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra martin.gmi...@gmail.com wrote: Yes, I'm using recent v14.2. On 2/6/15, t...@theochem.tuwien.ac.at

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread Peter Blaha
Look into the UG (lapw0). One can now not only specify a shortcut for a particular functional (VXC_MBJ), but also Ex, Ec, Vx and Vc individually. You can specify whatever you want for Ex and Ec, but Vx and Vc are the important parts. I'm abroad and cannot check the exact syntax given in the UG.

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

2015-02-06 Thread tran
choosing EX_LDA or EX_PBE won't affect the band structure, but only the total energy. On Fri, 6 Feb 2015, Martin Gmitra wrote: Did you mean? TOT EX_LDA EC_PBE VX_MBJ VC_PBE What does it mean if one takes ? TOT EX_PBE EC_PBE VX_MBJ VC_PBE Thanks, Martin On Fri, Feb 6, 2015 at 5:45