Re: [Wien] Gap calculated with GGA+U, mBJ and HF

t for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Cc: Victor Luaña <vic...@fluor.quimica.uniovi.es> >> Subject: Re: [Wien] Gap calculated with GGA+U, mBJ and HF >> >> >> Thank you Dr.Víctor Luaña and Dr Karel Vyborny >> >> >> My

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

<wien2k.u...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Cc: Victor Luaña <vic...@fluor.quimica.uniovi.es> Subject: Re: [Wien] Gap calculated with GGA+U, mBJ and

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

Thank you Dr.Víctor Luaña and Dr Karel Vyborny My problem is that I found two results that give different electronic behavior Depending on Dr. Fabien Tran response, HF overestimate the gap. And I think GW, GGA+U and mBJ potential are better adapt to estimate the gap and I think their results

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote: > But for my problem is what I have to say that the material is semimetalic > since this result is obtained with GW, GGA+U and mBJ?. > Or I have to present all the results even those obtained by HF and I would > say that the calculations

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

In my opinion, you can't say that. Some authors would do this but I don't think this is a good scientific practice. You can present results of all four calculations of course, but then it is just to say that regarding the size of the gap ("positive or negative") the results are inconclusive. It

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

thank you for your answers But for my problem is what I have to say that the material is semimetalic since this result is obtained with GW, GGA+U and mBJ?. Or I have to present all the results even those obtained by HF and I would say that the calculations gave different results pending

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

On Mon, Aug 07, 2017 at 01:32:04AM +0200, Wien2k User wrote: > I calculated the gap of a material whose experimental value is unknown. > > With GGA+U, mBJ potential and GW, I found that this material is semimetal > (a slight band overlap) but with HF i found it to be semiconductor of very > small

Re: [Wien] Gap calculated with GGA+U, mBJ and HF

HF is absolutely not reliable for band gap, since it is well known to overestimate it by a large amount. On Monday 2017-08-07 01:32, Wien2k User wrote: Date: Mon, 7 Aug 2017 01:32:04 From: Wien2k User Reply-To: A Mailing list for WIEN2k users

Re: [Wien] GaP wurtzite

Dear Prof. Tran, First of all, thank you very much for your help. Unfortunately, mBJ at the PBEsol geometry did not solve my problem. Despite of giving me structural parameters between the LDA and PBE results, mBJ with PBEsol at the PBEsol geometry gave me a gap of 1.82 eV at M (CBM) for

Re: [Wien] GaP wurtzite

Dear Prof. Tran, Thank you for your comments !! Yes, mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry. The experimental gap is around 2.1 eV and I got this value with mBJ + LDA but with the CBM at M. When using mBJ + PBE, I get a direct gap of ~ 1.8 eV. Well, I agree that it

Re: [Wien] GaP wurtzite

Hi, If mBJ+LDA/PBE means mBJ calculation at the LDA/PBE geometry, then you could try mBJ at the PBEsol geometry. But anyway, what do you mean by "good" or "not good"? What is the disagreement between mBJ and experiment? F. Tran On Wednesday 2016-05-25 15:13, Luis Ogando wrote: Date: Wed, 25

Re: [Wien] gap problem in GGA+ U calculation of AFM NiO

thanks, it worked. *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Tue, Dec 29, 2015 at 3:09 PM, Peter Blaha wrote: > Yes, you miss the -orb option in the lapw1 lines. > > checkoutthe file :log to see how the scf calculations is done in the >

Re: [Wien] gap problem in GGA+ U calculation of AFM NiO

Yes, you miss the -orb option in the lapw1 lines. checkoutthe file :log to see how the scf calculations is done in the individual steps. Am 29.12.2015 um 08:26 schrieb Soumen Bag: Dear User and expert, I am doing GGA+U calculation of AFM NiO. I am using the structure file given

Re: [Wien] gap

Hi, The problem with MBJ is that it can not be used for surfaces or monolayers the same way as for usual bulk solids. This is because the average of grad(rho)/rho in the unit cell [in Eq. (3) of PRL 102, 226401 (2009)] has no meaning when there is vacuum in the unit cell. The only thing you can

Re: [Wien] GaP NMR chemical shift question

Hi, the two searings are not related. The metal option should only be used when you have a real metal. GaP is semiconductor. regards Robert On 28 April 2014 PM 10:19:50 Jing-Han Chen wrote: Hi, Robert Thank you for your suggestion. I did use TETRA for GaP chemical shift calculation.

Re: [Wien] GaP NMR chemical shift question

Hi, the metal option works only with TEMP Fermi method in in2. Maybe you have TETRA, in this case Fermi level is shifted by 0.5 Ry, leading to wrong shielding. regards Robert On 18 April 2014 AM 11:07:27 Jing-Han Chen wrote: Dear WIEN2k users We tried to use NMR package to verify GaP

Re: [Wien] gap with hybrid functional

Hi, For DOS calculation with full hybrid functionals you need to execute lapw2 and tetra with -hf: x lapw2 -qtl -hf (-up/dn) x tetra -hf (-up/dn) Maybe this was the problem. This is not explained in the users's guide, but we will add a paragraph about that soon. F. Tran On Wed, 18 Sep 2013,

Re: [Wien] gap with hybrid functional

Dear Dr. Tran and WIEN2k community, I have a question related to this topic. DOS plot with the -hf switch is truncated at a lower energy than Emax value in the case.int file. The Emax in -hf mode is determined by the nband variable in case.inhf file? Could you please tell me the detailed