Re: [Wien] mBJ after HF with alpha equals to 0.05

Or is it like below; (1) GGA & then HF with alpha =0.05 for energy & voltage (2) GGA and then mBJ for electronic band gap Looking forward to listen from you. with regards, On Fri, 10 Feb 2023 at 15:12, shamik chakrabarti wrote: > Dear

[Wien] mBJ after HF with alpha equals to 0.05

Dear Wien2k users, I am simulating a spinel cubic structure with formula ABCO4 with 56 atoms / unit cell. I have achieved accurate voltage prediction with alpha 0.05. However, during DOS I have increased the k-mesh to 8 k points. With this the band gap is coming as 0.25 eV

Re: [Wien] mBJ+SOC

, since only > one mBJ calculation is needed (mBJ converges faster than PBE). > > > -- > *From:* Wien on behalf of Wahid > Kamal > *Sent:* Tuesday, September 14, 2021 8:15 PM > *To:* A Mailing list for WIEN2k users > *Subject:* [Wien] mBJ+S

Re: [Wien] mBJ+SOC

). From: Wien on behalf of Wahid Kamal Sent: Tuesday, September 14, 2021 8:15 PM To: A Mailing list for WIEN2k users Subject: [Wien] mBJ+SOC Dear Wien2k users, For mBJ+SOC calculation, should I start with a SOC calculation (with PBE) and then I continue with mBJ (init_mbj and scf

[Wien] mBJ+SOC

Dear Wien2k users, For mBJ+SOC calculation, should I start with a SOC calculation (with PBE) and then I continue with mBJ (init_mbj and scf with -so) or else I have to start with an scf with mBJ (without SOC) then I continue with SOC (init_so)? Thank you

Re: [Wien] mBJ crash

But it seems that you still have MSR1a in case.inm (Most likely the previous runsp -min was not finishing successfully). restore the previous PBE calculation (your atomic positions have been "destroyed"); edit case.inm and make sure you do not have MSR1a but only MSR1. Then: runsp

Re: [Wien] mBJ crash

Thanks for your reply, I did a "min", but after that I did a normal mBJ and after mBJ iniciation I ran; nohup runsp -orb -so -p -NI -i 100 & Pablo Normally the "infeasible step" occurs in MSR1a. Are you doing -min (dubious for mBJ) or PRATTO ? Just guessing.

Re: [Wien] mBJ crash

Normally the "infeasible step" occurs in MSR1a. Are you doing -min (dubious for mBJ) or PRATTO ? Just guessing. --- Prof Laurence Marks "Research is to see what everyone else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Wed, Mar 10,

[Wien] mBJ crash

Dear WIEN2k comunity; I am doping Dy3TaO7 with Sc, so I have a large cell with 44 atoms. I put RxK = 7 500 k points This system is an insulator, so after converging I did a mBJ, but the calculation stoped at cycle 18; in cycle 15ETEST: .13247691 CTEST: .0181758 in cycle 16

Re: [Wien] mBJ calculation for semimetallic system

Ah ok. Indeed, no SOC was used. I will try with SOC. From: Wien on behalf of Rubel, Oleg Sent: Friday, July 17, 2020 11:21 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ calculation for semimetallic system Hi Fabien. The paper (http

Re: [Wien] mBJ calculation for semimetallic system

between my results (PBE 0.24 eV and TB-mBJ 0.13 eV) and your results (0.07 and 0.15 eV, respectively). Best regards Oleg From: Wien on behalf of Tran, Fabien Sent: Friday, July 17, 2020 16:55 To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ

Re: [Wien] mBJ calculation for semimetallic system

: Friday, July 17, 2020 10:43 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ calculation for semimetallic system Hi Myung-Chul, in addition to Fabien's comments, I had a very positive experience with TB-mBJ also for semimetals. For instance, (HgCd)Te alloy has a negative band gap

Re: [Wien] mBJ calculation for semimetallic system

-9140, ext. 24094 Web: http://olegrubel.mcmaster From: Wien on behalf of Tran, Fabien Sent: Thursday, July 16, 2020 03:36 To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ calculation for semimetallic system Hi, mBJ was proposed

Re: [Wien] mBJ calculation for semimetallic system

for systems which are similar to the ones you want to study. F. Tran From: Wien on behalf of Aaron Jung Sent: Thursday, July 16, 2020 8:15 AM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] mBJ calculation for semimetallic system   Dear users and developers, Hello, I performed the mBJ

[Wien] mBJ calculation for semimetallic system

Dear users and developers, Hello, I performed the mBJ calculation in a semimetallic system, but it has a tiny gap already. As considering SOC, the system becomes a semiconducting state. I have two questions. First, to investigate the Z2 indices on bulk system, I conduct the eigen parity for

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

May 13, 2020 9:08 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase Thank you Fabien for your comment. I was not thinking that the energy can be used in mBJ. It remains qualitative and not quantitative I imagine, because we cannot op

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

since they show that the LDA functional can provide correct trends provided that better orbitals are used. From: Wien on behalf of Xavier Rocquefelte Sent: Wednesday, May 13, 2020 7:47 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] MBJ fails

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

Thank you Xavier for your comment. I will take a more close look. On Wed, May 13, 2020 at 1:47 AM Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > Just one comment about this paper. They compare total energies obtained > from mBJLDA. > > However, mBJ is not self-consistent with

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

Just one comment about this paper. They compare total energies obtained from mBJLDA. However, mBJ is not self-consistent with respect to the total energy. mBJ is a semilocal potential. Thus Tables I and II contain errors. Best wishes Xavier Le 13/05/2020 à 05:59, Wasim Raja Mondal a écrit 

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

Dear All, Sorry for my email. MBJ works for this material also. Please see the reference if anybody interested: PHYSICAL REVIEW B 86, 075149 (2012) Thanks Wasim On Tue, May 12, 2020 at 2:02 AM Xavier Rocquefelte < xavier.rocquefe...@univ-rennes1.fr> wrote: > Dear Wasim, > > In VO2,

Re: [Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

Dear Wasim, In VO2, vanadium is 4+ and thus we expect one electron in V(3d) states, thus a gap based on d-d transitions. MBJ alone is not expected to open the gap. You will need to put a Hubbard term at least. I recommend you to read the following article which deals with DFT+DMFT and M1

[Wien] MBJ fails to produce gap unto 0.6 for VO2 M1 phase

Dear Experts, I am doing some calculations for VO2 M1 phase. To get the correct band gap value, I applied MBJ. But, I am getting zero gap. To get the gap, I increased the c value. with such large c value, there is no sign of convergence of my calculation. I appreciate if

Re: [Wien] mBJ with DFT-D3

... By "internal paramaters" I meant position of atoms in the unit cell.   From: Wien on behalf of djamel slamnia Sent: Wednesday, January 1, 2020 10:37 PM To: A Mailing list for WIEN2k users Subject: Re: [Wien] mBJ with DFT-D3 how to do optimize internal parameters, with DFT-D3 ?? thanks in

Re: [Wien] mBJ with DFT-D3

iling list for WIEN2k users Subject: Re: [Wien] mBJ with DFT-D3 how to do optimize internal parameters, with DFT-D3 ?? thanks in advance Le mardi 31 décembre 2019 à 09:06:08 UTC+1, Tran, Fabien a écrit : In principle yes, provided you use a proper functional for the exchange-correlation energy

Re: [Wien] mBJ with DFT-D3

for WIEN2k users Subject: [Wien] mBJ with DFT-D3 dear wien2k users; can we combine mBJ with DFT-D3 ? ___ 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

Re: [Wien] mBJ with DFT-D3

: Wien on behalf of Wien2k User Sent: Tuesday, December 31, 2019 3:15 AM To: A Mailing list for WIEN2k users Subject: [Wien] mBJ with DFT-D3 dear wien2k users; can we combine mBJ with DFT-D3 ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] mBJ with DFT-D3

dear wien2k users; can we combine mBJ with DFT-D3 ? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] mBj with PBESOL

yes, I do care for it always. I suspect only for a combination of PBEsol+mBJ and not it is clear. thank you very much. Bhamu On Tue, May 16, 2017 at 3:16 AM, delamora wrote: > As far as I know, you cannot change anything when you are using mBJ, so > you need to optimize

Re: [Wien] mBj with PBESOL

As far as I know, you cannot change anything when you are using mBJ, so you need to optimize before  null___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] mBj with PBESOL

<wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] mBj with PBESOL Exactly what I wanted to ask that whether we can use mBJ with PBEsol or not. Thank you very much. regards Bhamu --

Re: [Wien] mBj with PBESOL

05-15 23:07, Dr. K. C. Bhamu wrote: > > Date: Mon, 15 May 2017 23:07:26 >> From: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@

Re: [Wien] mBj with PBESOL

ham...@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> Subject: Re: [Wien] mBj with PBESOL For elastic properties, I want to use PBEsol. As to do so I need to optimize the stru

Re: [Wien] mBj with PBESOL

om: Dr. K. C. Bhamu <kcbham...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >> Subject: Re: [Wien] mBj with PBESOL >> &

Re: [Wien] mBj with PBESOL

Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] mBj with PBESOL Hello Tran,I want to compute a series of calculations. I know for optical or thermoelectrical properties mBJ with LDA or PBE is good choice but for a better discription of inter-atomic bonding PBEsol

Re: [Wien] mBj with PBESOL

Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] mBj with PBESOL >> >> Dear Wien2k user >> As far as I know the preferred method to run mBJ is LDA or PBE. >> >> May I use PBESol to run mBJ? >> >> Regards

Re: [Wien] mBj with PBESOL

ailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] mBj with PBESOL Dear Wien2k user As far as I know the preferred method to run mBJ is LDA or PBE. May I use PBESol to run mB

[Wien] mBj with PBESOL

Dear Wien2k user As far as I know the preferred method to run mBJ is LDA or PBE. May I use PBESol to run mBJ? Regards Bhamu ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] mBJ with Fixed spin moment calculation

First of all please remember: mBJ is just a potential,not an energy functional. Total energies are "non-selfconsistently" calculated with a PBE or LDA E-xc, using the mBJ potential. It is not really recommended to use E-tot and mBJ. Secondly: In certain cases of magnetic systems, it can happen

[Wien] mBJ with Fixed spin moment calculation

Dear Wien2k users and developers, Hello, Recently, I have a problem in Wien2k. The ground state of a magnetic system using GGA+mBJ method did not be reproduced in GGA+mBJ with Fixed spin moment calculation. It means lowest energy state occurs at another total magnetic

Re: [Wien] mBJ

Yes, that Peter: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg13955.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg07108.html http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg09058.html On 5/7/2016 9:37 AM, t...@theochem.tuwien.ac.at

[Wien] mBJ

Peter Blaha? That is nearly the same answer that Peter gave already some time ago, isn't it? Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is."

Re: [Wien] mBJ

rag von t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Samstag, 7. Mai 2016 14:12 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] mBJ It can happen that mBJ does not describe sufficiently well the localized d or f-electrons, then adding a U can help. On Saturday 2016-0

Re: [Wien] mBJ

EN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] mBJ I asked the question already another time, what is the physics behind using mBJ+U, or is the question about its use only just because it is imp

Re: [Wien] mBJ

87 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Dienstag, 3. Mai 2016 10:21 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] mBJ go

Re: [Wien] mBJ

: Komal Bapna <komal.ba...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] mBJ Dear Wien users, I am working on a half metallic system consisting of transition metal elements where there are DOS

[Wien] mBJ

Dear Wien users, I am working on a half metallic system consisting of transition metal elements where there are DOS for one type of spins and gap at Ef for other spin. Is it a good idea to use mBJ+U for such systems over other potentials? Please suggest. -- *Komal*

Re: [Wien] mBJ tauwrong

This message means that at some points of space, the exact tau is smaller than tauw (Weizsaecker tau, which is considered as a lower bound for the exact tau), which in principle should not occur. However, due to relativistic effects or numerical inaccuracy this can happen, but this should be of

[Wien] mBJ tauwrong

Hi, I'm using WIEN2k_14.2. I ran a mBJ calculation without any error messages. However, in the dayfile, there are a few lines (see below) that appear in every iteration. I searched the mailinglist and found a few threads discussing tauwrong. In one email, it was mentioned that so long as tauwrong

Re: [Wien] MBJ, case.in0_grr

Dear Tran Yes . I ran it again and achieved the same results with the two different case.in0_grr . (sorry for my delay ) Thanks a lot. Shima M.Pourrad On Sat, Dec 19, 2015 at 11:28 AM, wrote: > I don' fully understand you explanantions. Finally, are the results >

Re: [Wien] MBJ, case.in0_grr

Dear Tran I ran the calculations with “i 200” to increase the default iterations, but I don’t know why my second calculation leads to different results! I ran it again (with MSR1) and it gave me the same results of the first calculation (with PRATT). Now, there are not any ambiguities for me. I

Re: [Wien] MBJ, case.in0_grr

I don' fully understand you explanantions. Finally, are the results with the two different case.in0_grr the same? On Sat, 19 Dec 2015, shima pourrad wrote: Dear Tran I ran the calculations with “i 200” to increase the default iterations, but I don’t know why my second calculation leads to

Re: [Wien] MBJ, case.in0_grr

Hi, MSR1 and PRATT (not PRRAT) should obviously lead to the same results as long as you let the calculations run until they are sufficiently well converged. By default a calculation stops after 40 iterations even if the convergence criteria are not reached. Execute run_lapw with option "-i 100"

Re: [Wien] MBJ, case.in0_grr

Dear F.Tran I appreciate a lot because of your explanation. I ran the calculations with -ec 0.1 convergence criteria. But unfortunately I found that I made a bad mistake : for the second calculation I forgot to change the mixing scheme to PRRAT , and it ran with the default mixing scheme

Re: [Wien] MBJ, case.in0_grr

For the moment, I suspect that your calculations are not very well converged. Did you run the calculations with good energy and charge convergence criteria? If not, run the two calculations with -ec 0.0001 -cc 0.0001 which is fairly good criteria. Then, maybe the two calculations give same

Re: [Wien] MBJ, case.in0_grr

Hi Thanks for your prompt answer. Yes, for the first calculation with “ EX_GRR VX_GRR” I have : Case.in0 : TOT XC_MBJ (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_REVTPSS) R2V IFFT (R2V) 120 120 1201.00 1min IFFT-parameters, enhancement factor, iprint And case.in0_grr :

Re: [Wien] MBJ, case.in0_grr

Hi, "XC_MBJ" in the 1st line of case.in0 indicates that the mBJ method will be used. For mBJ, it is necessary to have also the file case.in0_grr such that the average of grad(rho)/rho in the unit cell [used for Eq. (3) in PRL 102, 226401 (2009)] is calculated. According to a test that I've just

[Wien] MBJ, case.in0_grr

Dear P.Blaha and F.Tran and Wien2k Users I am running wien version14.2 .The purpose of my calculations is to get accurate gap and band structure. Hence I am performing MBJ calculations with the parameters special to semiconductors. I would like to ask how we should edit case.in0_grr for a mbj

Re: [Wien] mBJ for FeO

Just to add that the attached files are for AFM. On Fri, 11 Dec 2015, t...@theochem.tuwien.ac.at wrote: With strongly correlated solids, it is usually possible to stabilize several electronic configurations. For FeO, if you start a mBJ or LDA+U calculation from the PBE density, then a metallic

Re: [Wien] mBJ for FeO

With strongly correlated solids, it is usually possible to stabilize several electronic configurations. For FeO, if you start a mBJ or LDA+U calculation from the PBE density, then a metallic state is obtained. The state with a gap, which is more stable, can be obtained by running first a

Re: [Wien] mBJ for FeO

Thanks for the help! -John On 15-12-11 03:53 AM, t...@theochem.tuwien.ac.at wrote: Just to add that the attached files are for AFM. On Fri, 11 Dec 2015, t...@theochem.tuwien.ac.at wrote: With strongly correlated solids, it is usually possible to stabilize several electronic configurations.

Re: [Wien] mBJ for FeO

Hello all, I tried to calculate the electronic structure of FeO using mBJ. 1. I took the cubic FeO structure, made a 2x2x2 primitive supercell, relabeled the Fe sites "1" and "2" to get the appropriate AFM ordering, ran sgroup, and obtained a rhombohedral cell with 2 Fe sites and 1 O site.

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

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

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

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

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

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

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 error

In the WIEN2k directory SRC_lapw0, there should be a file called lapw0.F. You have to open the file in a text editor. Then, you need to find line 1831, which should have on that line: READ(11,'(1X,,I10)') NKKSP You need to replace (1X,,I10) with (9X,I10) in that

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

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

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

[Wien] mBj error

Dear Wien2k users, I am using Wien2k version 13.1. I followed all the steps in userguide but i am getting error: hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'TiO2_rutile_mBJ.r2v') Fortran runtime error: Constant string in input format (1X,

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

Dear Wien2k developers, We are observing underestimating trend of spin-orbit coupling splittings of Gamma_{15} bands in zinc-blende semiconductors. For instance in GaAs, the Gamma_{15v} splits to Gamma_{8v} and Gamma_{7v} by the values of about 0.29 eV, while experiment gives 0.34 eV. PBE

[Wien] mBj error

Dear Wien2k users, I am using Wien2k version 13.1. I followed all the steps in userguide but i am getting error: hup: Command not found. STOP LAPW0 END At line 1831 of file lapw0.F (unit = 11, file = 'TiO2_rutile_mBJ.r2v') Fortran runtime error: Constant string in input format (1X,,I10)

[Wien] mBJ and gap along z axis

Dear Wien2k community, I am using mBJ in a homostructutre, for example, a wurtzite InP supercell with stacking faults along the z axis that correspond to a zinc blend region. I would like to see the gap evolution along the z axis. By now, I am using a very naive approach comparing the

Re: [Wien] mBJ

Hi, I doubt that you did the things correctly. After the LDA (or GGA) calculation, the procedure is to run init_mbj_lapw twice (as indicated in the UG) and then to execute run_lapw (again) for mBJ (check that mBJ is specified in case.in0) until convergence is achieved. For a non-magnetic system

[Wien] mBJ

Dear Developers and WIEN2k users,Hi!I have run WIEN2k for non-polarized ScN-ZB using LDA and using PBE-GGA to perform a mBJ calculation and I got two different energy band gaps.For ZB-LDA I got Eg=0.337 eV and for ZB-PBE-GGA I got Eg=0.078 eV. This is in conflict with what is written in the

Re: [Wien] mBJ

Dear Tran and WIEN2k users,I have followed the procedure mentioned in the manual step by step.I have an old version.For sure I have run a regular initialization and scf cycle using LDA.I have generated the files   case.inm_vresp and case.r2v too.I have run one more scf-cycle without errors in

Re: [Wien] mBJ

I think that error typically happens when users try to enter exactly the command in the usersguide: cp $WIENROOT/SRC_templates/case.inm_vresp case.inm_vresp However, 'case' is only a general placeholder, and you need to replace 'case' with the actual name of your calculation [

[Wien] mBJ and the states in the energy gap

Hello all, I am running simple supercell calculations of MgH2 with H vacancies. The purpose of these calculations is to obtain changes in optical properties due to existence of H vacancies in this system. Since obtaining the proper energy gap is essential, I have tried both scissor shift and mBJ

[Wien] mBJ

Dear WIEN2k users,I am doing mBJ calculations on ScN-RS.All the steps has been done without any problem.After changing PRATT mixing from 0.2 to .3 to --- 0.5 and run another scf cycle:run_lapw -NI -i 1I got the following: LAPW0 ENDforrtl: severe (24): end-of-file during read, unit 28, file

Re: [Wien] mBJ

Hi, You have probably not done the step which consists of generating the files case.vrespsum and case.r2v with LDA or PBE before the mBJ calculation. For this step, you have to do: 1) choose LDA or PBE in case.in0 2) cp $WIENROOT/SRC_templates/template.inm_vresp case.inm_vresp 3) run_lapw -NI

[Wien] mBJ usability and relevance for semiconductor/metal heterostructures?

Dear Wien2k users, I would like to ask you to share your opinion about relevance of mBJ potential used in study of semiconductor/metal heterostructures. The question would be -- How should be fixed value of the c parameter? In case of a supercell (.../SC/M/...) approach (no vacuum) should one

Re: [Wien] mBJ usability and relevance for semiconductor/metal heterostructures?

Hi, Most likely the semiconductor and metal will require different values of c. Furthermore, mBJ is maybe not the best choice for metals, and for Fe, Co, Ni a value of c smaller than 1 is more appropriate for the magnetic moment [Koller et al., PRB 83, 195134 (2011)]. It's not easy to say in

[Wien] mBJ Calc.

Dear Wien Users, I tried to get mBJ Calculation for non-polarized case. 1- StructGen 2- Initialization Calc. 3- Run Scf 4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for band gaps It doesn't work. Please. Insides of some files are below: *inm.vresp:* *PRATT 0.0 NO

Re: [Wien] mBJ Calc.

What do you mean by It doesn't work? Which problem occurs? On Thu, 21 Aug 2014, hüsnü kara wrote: Dear Wien Users, I tried to get mBJ Calculation for non-polarized case. 1- StructGen 2- Initialization Calc. 3- Run Scf 4- UserGuide 4.5.9 modified Becke-Johnson potential (mBJ) for band gaps

Re: [Wien] mBJ Calc.

forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source libifcore.so.5 2C9BD1F8 Unknown Unknown Unknown libifcore.so.5 2C9E58F8 Unknown Unknown Unknown libifcore.so.5 2CA12CFC Unknown Unknown Unknown libifcore.so.5 2CA108AA Unknown

Re: [Wien] mBJ Calc.

What Wien2k version is this occurring with? I 'assume' you are using 13.1. Hopefully, you are not using 12.1, because mBJ sometimes did not work in that older version due to a bug [ http://www.wien2k.at/reg_user/updates/ ]. What Intel Fortran compiler version are you using? I suspect that

Re: [Wien] mBJ run stops w/o error message in lapw0

Hello, In case you don't know, the mBJ potential can not be applied as such to systems with infinite vacuum (e.g., isolated molecule, surfaces), because the average of |grad(rho)|/rho (and therefore the parameter c in mBJ) is infinite in this case. You have to fix the parameter c (to the value

[Wien] mBJ gap GaAs

Dear wien2k users, Im trying to calculate the gap mBJ of GaAs as an example following the user-guide. Everything finished ok but the value that I got is 1.63 eV at Gamma, while the experimental value are ~1.52 (300K) and ~1.42 (0K). How can i get close value to experimental? i mean how

Re: [Wien] mBJ gap GaAs

Hi, yes, 1.63 eV is the value that you should obtained with mBJ. This value is in much better agreement with experiment than LDA or PBE, but you should not expect perfect agreement with experiment. However, by varying manually the value of c [Eq. (3) of PRL 102, 226401 (2009)] you can get more

Re: [Wien] mBJ gap GaAs

Jianxin, indeed, I have done many non-spin-polarized calculations with mBJ and so. Best, David On 4/15/14 11:04 AM, Zhu, Jianxin jx...@lanl.gov wrote: Dear Dr. Tran, Can I use the -so option together with the mBJ functional? In the UG, I see that (i) the -so option cannot be used together

Re: [Wien] mBJ gap GaAs

David, Thanks a lot. I will give it a try. Best, Jianxin -- # Jian-Xin Zhu, Ph.D Theoretical Division, MS B262 Los Alamos National Laboratory Los Alamos, New Mexico 87545 Phone: (505) 667 2363 (T-4); (505) 667 6602 (CINT) Fax: (505) 665 4063 Email (main):

[Wien] mBJ parameters

Dear allI read the paper of David Koller (PRB 85, 155109(2012)), in which he mentioned that one can set some other mBJ parameters. However, I find, in the user's guide, that one can define them in case.in0abp. Just put 3 values A,B,e. My question is that what is the format of the case.in0abp?

Re: [Wien] mBJ parameters

Hi, The parameters A, B and e have to be specified at lines 1, 2 and 3 of case.in0abp, respectively. If they are present, then they are read (in free format) and used. If case.in0abp is empty, then the values a=-0.012, b=1.023, p=0.5 (original mBJ) are used. F. Tran On Wed, 26 Mar 2014,

Re: [Wien] mBJ calculation stops after 2 cycles

Sent: Thu Feb 06 11:11:01 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 13:36, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So

Re: [Wien] mBJ calculation stops after 2 cycles

users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error

Re: [Wien] mBJ calculation stops after 2 cycles

: Lyudmila Dobysheva lyuk...@mail.ru Sent: Thu Feb 06 07:19:02 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles On 06.02.2014 03:25, pascal boulet wrote: After 2 cycles the job stops when starting the lcore program

Re: [Wien] mBJ calculation stops after 2 cycles

Hi, Yes, I have just checked this out. Pascal From: t...@theochem.tuwien.ac.at Sent: Thu Feb 06 10:48:13 CET 2014 To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] mBJ calculation stops after 2 cycles Hi

Re: [Wien] mBJ calculation stops after 2 cycles

On 06.02.2014 13:36, Pascal BOULET wrote: I forgot to mention that I tried twice the calculation and I got the same result. So, it does not seem to be an accidental failure. 1) If repeats, make in terminal: x lcore and see the results. ??? -rw-r--r-- 1 paboulet pmc6881 2.4K 2014-02-05

[Wien] mBJ calculation stops after 2 cycles

Dear all, I am trying to run a mBJ calculation. I have done the initialization steps, then I am submitting the SCF calcultion. After 2 cycles the job stops when starting the lcore program. The dayfile file reads: error: command wien2k_13/lcore lcore.def failed The lcore.error file is

  1   2   >