Re: [Wien] mBj with PBESOL

Hi, What do you want to do? Combine PBEsol correlation potential with mBJ or calculate the energy with PBEsol instead of LDA (the default)? FT On Monday 2017-05-15 21:16, Dr. K. C. Bhamu wrote: Date: Mon, 15 May 2017 21:16:44 From: Dr. K. C. Bhamu Reply-To: A Mailing

Re: [Wien] optimization for 225 (cubic) space group

Hi, If the SCF calculations were done with a value for a parameter (e.g., RKmax, number of k-points or energy convergence criteria) that was not good enough, then this may introduce some noise such that the Murnaghan EOS can not fit perfectly the data and, therefore, leads to an optimised lattice

Re: [Wien] Non-spin polarized and spin polarized SOC for Gold

What is the error message when mBJ+soc crashes? On Thursday 2017-05-04 15:30, Osama Yassin wrote: Date: Thu, 4 May 2017 15:30:01 From: Osama Yassin Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users

Re: [Wien] Maximum value of RK_max

It depends somehow on RMT_min (the radius of the smallest sphere in your system). In any case, 10 should be the largest meaningful value. FT On Thursday 2017-05-04 11:09, Chukwuemeka Okoye wrote: Date: Thu, 4 May 2017 11:09:40 From: Chukwuemeka Okoye Reply-To: A Mailing

Re: [Wien] XC fit for mBJ

I've never care about that. On Wednesday 2017-05-03 15:39, Laurence Marks wrote: Date: Wed, 3 May 2017 15:39:23 From: Laurence Marks Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users

Re: [Wien] Problem with complication of lapw0

Hi, This is a (unclear) problem occuring with version 3.3.6 of FFTW. At present the only solution is to use one of the previous versions: http://download.openpkg.org/components/cache/fftw/ FT On Tuesday 2017-05-02 11:53, kachigusa wrote: Date: Tue, 2 May 2017 11:53:02 From: kachigusa

Re: [Wien] BAND GAP USING LB94

Hi, You don't need to do any calculation before the one with LB94. When initialization (init_lapw) is completed, modify case.in0 by choosing: EX_PBE EC_PBE VX_LB94 VC_NONE If you are only interested in the band gap, it does not matter what you choose for EX and EC. FT On Tuesday 2017-05-02

Re: [Wien] Error with lapw2 -qtl

Hi, If you are using a version of WIEN2k which is older than WIEN2k_16, then do not use "-p" with "x lapw2 ..." On Saturday 2017-04-22 02:38, karima Physique wrote: Date: Sat, 22 Apr 2017 02:38:36 From: karima Physique Reply-To: A Mailing list for WIEN2k users

Re: [Wien] Fermi level of hybrid functional

This is the value next to the last :FER in case.scf On Friday 2017-04-21 22:57, karima Physique wrote: Date: Fri, 21 Apr 2017 22:57:19 From: karima Physique Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k

Re: [Wien] LAPW0 error using mBJ potential

m: Marcelo Barbosa <marcelo.b.barb...@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] LAPW0 error using mBJ potential Dear Prof. Tran, The file case.vrespsum wa

Re: [Wien] Fwd: LAPW0 error using mBJ potential

Hi, Are the files case.r2v and case.vrespsum ok (are they not emtpy or do not contain NaN)? FT On Friday 2017-04-14 13:44, Marcelo Barbosa wrote: Date: Fri, 14 Apr 2017 13:44:03 From: Marcelo Barbosa Reply-To: A Mailing list for WIEN2k users

Re: [Wien] TM-oxide calculations

Hi, Beside your problem with the supercell, what is your goal? To use MBJ or LDA+U? You don't need to calculate U with MBJ, except if you want to combine both methods (MBJ+U), which is not necessary for NiO. FT On Thursday 2017-04-13 12:43, Abhilash Patra wrote: Date: Thu, 13 Apr 2017

Re: [Wien] slater-exchange-calculation

This is not VX_S, but VX_SLATER. Be aware that calculations with the Slater potential are very expensive. FT On Monday 2017-04-10 10:25, Subrata Jana wrote: Date: Mon, 10 Apr 2017 10:25:35 From: Subrata Jana Reply-To: A Mailing list for WIEN2k users

Re: [Wien] Fermi energy & SO calculation

Mar 2017 17:03:04 From: Arena Konta <wien2ku...@yandex.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Fermi energy & SO calculation Dear prof. Tran, I appreciate your prompt

Re: [Wien] Fermi energy & SO calculation

Hi, "lapw1 -band" uses case.klist_band instead of case.klist. case.klist_band contains the k-points along your chosen k-path in the BZ, such that the electron density and Fermi energy generated by lapw2 are nonsense. FT On Wednesday 2017-03-29 11:56, Arena Konta wrote: Date: Wed, 29 Mar 2017

Re: [Wien] Help about mBJ

Hi, What is the value of :GAP in case.scf of the two calculations? What do you mean with "GGA+mBJ"? On Wednesday 2017-03-29 12:43, hüsnü kara wrote: Date: Wed, 29 Mar 2017 12:43:18 From: hüsnü kara Reply-To: A Mailing list for WIEN2k users

Re: [Wien] exchange energy plot

e-1 of paper "Band gap calculations with Becke-Johnson exchange potential" by F. Tran, P. Blaha and K. Schwarz. Regards, Subrata Jana ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien S

Re: [Wien] maximum value of Ueff in case.inorb

all values from 0 to infinity can be used On Sunday 2017-03-12 01:12, Wien2k User wrote: Date: Sun, 12 Mar 2017 01:12:47 From: Wien2k User Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien]

Re: [Wien] optimizing alpha in the hybrid funcionals(YS-PBE0 and B3LYP)

Hi, The script that D. Koller was using to run the optic code at each iteration to calculate the dielectric function epsilon has never been added to the released versions of WIEN2k. As a simplified procedure, you can first calculate epsilon with PBE to get alpha once for all from the formula in

Re: [Wien] state normalization problem violates correct spin expectation value :: modified w2w code

I don't really understand where is the problem. Your values are so close to 1! Is this accuracy not sufficient? F. Tran On Thursday 2017-02-23 15:06, Martin Gmitra wrote: Date: Thu, 23 Feb 2017 15:06:17 From: Martin Gmitra <martin.gmi...@gmail.com> Reply-To: A Mailing list for WIEN2k

Re: [Wien] Band gap calculation of C diamond structure

Hi, the position of the atom is not 0 0 0, but 0.125 0.125 0.125 FT On Monday 2017-02-13 09:18, Abhilash Patra wrote: Date: Mon, 13 Feb 2017 09:18:37 From: Abhilash Patra Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] UNPHYSICAL RMT of atom

The experimental structure of anatase that I used is a=3.785 Ang and c=9.51 Ang. This led to RMT=1.91 for Ti and 1.73 for O. Your parameters seem too small, check them. F. Tran On Wednesday 2017-02-01 08:21, Rajneesh Chaurasiya wrote: Date: Wed, 1 Feb 2017 08:21:16 From: Rajneesh Chaurasiya

Re: [Wien] dftd3 in wien2k_14

When you execute "x dftd3", what is written in the file zrs2.scfdftd3? On Friday 2016-12-30 15:21, Guangqian Ding wrote: Date: Fri, 30 Dec 2016 15:21:06 From: Guangqian Ding Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] Hybrid functionals and SO

no yet unfortunately On Sunday 2016-12-18 22:42, Luis Ogando wrote: Date: Sun, 18 Dec 2016 22:42:31 From: Luis Ogando Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject:

Re: [Wien] volume optimization

Hi, The volume is the one of the primitive cell, while the lattice constant is for the conventional unit cell. For FCC, the conventional cell is four times bigger than the primitive cell. FT On Wednesday 2016-12-14 13:25, Rajneesh Chaurasiya wrote: Date: Wed, 14 Dec 2016 13:25:10 From:

Re: [Wien] Poisson and clmsum

Hi, In the past and very recently, we investigated the discontinuity in the laplacian and ELF function in particular. It is difficult to give a general conclusion since we considered only two cases (Li and diamond), but what we observed is that reasons to have a big discontinuity are: 1) For

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

eus.theochem.tuwien.ac.at> Subject: Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods Dear prof Tran I am sorry for the error of the gap value . The gap value that i want to reproduce is 0.1 ev . Thank you for your

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

zai...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: "wien@zeus.theochem.tuwien.ac.at" <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods To Prof Tran Since the unmodi

Re: [Wien] How to get the experimental gap with mBj, PBE+U and EECE methods

Hi, 0.06 eV from BJ is already very close to experiment and it does not make sense to try to improve further the agreement. Furthermore, the band gap is not the only quantity you should consider for comparison with experiment. FT On Sunday 2016-11-20 22:34, Abderrahmane Reggad wrote: Date:

Re: [Wien] Hartree-Fock and the Hubbard Model

the experimental observations that are beyond the one-electron methods. DMFT is better since it is a beyond one-electrons method. Read that: https://en.wikipedia.org/wiki/LDA+U FT On Wed, 16 Nov 2016, delamora wrote: Dear Fabien Tran and Karel Vyborny, Thanks for your comments. What I want to know

Re: [Wien] run_lapw -hf (complex case)

It is not necessary to include -c since the x script detects automatically if the calculation is complex. On Monday 2016-11-07 17:28, Luis Ogando wrote: Date: Mon, 7 Nov 2016 17:28:50 From: Luis Ogando Reply-To: A Mailing list for WIEN2k users

Re: [Wien] fast direct vs indirect band gap check

Hi, No, these 2 k-points are indicated nowhere, but maybe we should do it. F. Tran On Monday 2016-10-31 10:04, pavel.ondra...@email.cz wrote: Date: Mon, 31 Oct 2016 10:04:08 From: pavel.ondra...@email.cz Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac

Re: [Wien] how to do Spin orbital coupling with hubbard U

inghe, Jayangani" <jir...@mail.usask.ca> 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] how to do Spin orbital coupling with hubbard U Dear Dr. Tran Thank you ver

Re: [Wien] how to do Spin orbital coupling with hubbard U

(but not necessarily ) with the same method used for the final calculation of the electronic structure. Note that with WIEN2k it is not possible to optimize the position of atoms with SOC since the forces are wrong with SOC. F. Tran On Tuesday 2016-10-25 21:53, Ranasinghe, Jayangani wrote: Date

Re: [Wien] regarding hanging of job and mBJ

In this case I don't understand why lapw0 is hanging. Can you send the subroutine brj.f? On Tuesday 2016-10-25 12:18, Dr. K. C. Bhamu wrote: Date: Tue, 25 Oct 2016 12:18:41 From: Dr. K. C. Bhamu Reply-To: A Mailing list for WIEN2k users

Re: [Wien] regarding hanging of job and mBJ

 Yes it happens when lapw0 starts after couple of cycles. Probably your are using an old version of WIEN2k with the old scheme to find the solution of the nonlinear equation in brj.f. You should get the new version brj.f which avoids such problems. Should I re-run with a clean_lapw or just

Re: [Wien] regarding hanging of job and mBJ

optimization, which you can not do with mBJ. F. Tran On Tuesday 2016-10-25 04:55, Dr. K. C. Bhamu wrote: Date: Tue, 25 Oct 2016 04:55:23 From: Dr. K. C. Bhamu <kcbham...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for

Re: [Wien] Hartree-Fock and the Hubbard Model

much cheaper than the full hybrids. This is a good paper to read: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.79.035103 F. Tran On Tuesday 2016-10-25 02:09, delamora wrote: Date: Tue, 25 Oct 2016 02:09:24 From: delamora <delam...@unam.mx> Reply-To: A Mailing list for WIEN2k

Re: [Wien] Hybrid functional

Hi, The steps to use the hybrid functionals (on-site and full) are explained in the user's guide. On Thursday 2016-09-08 13:36, Bara abujafar wrote: Date: Thu, 8 Sep 2016 13:36:28 From: Bara abujafar Reply-To: A Mailing list for WIEN2k users

Re: [Wien] potential

yes On Thursday 2016-09-01 12:56, Yundi Quan wrote: Date: Thu, 1 Sep 2016 12:56:49 From: Yundi Quan Reply-To: A Mailing list for WIEN2k users To: A Mailing list for WIEN2k users Subject: Re: [Wien]

Re: [Wien] Dielectric function , HSE (YS-PBE0) and spin-orbit coupling

oid hybrid calculations that are too expensive. This is nband which will determine the range of energy for plotting the optic spectra. F. tran On Monday 2016-08-22 20:00, Luis Ogando wrote: Date: Mon, 22 Aug 2016 20:00:50 From: Luis Ogando <lcoda...@gmail.com> Reply-To: A Mailing list for WI

Re: [Wien] GGA-PBE and YS-PBE0

Hi, In general, mixing Hartree-Fock with a semilocal functional has an effect on the volume. See Table III in http://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.235118 Should you neglect this effect or not, depends on its importance for the conclusions of your paper. F. Tran On Thursday

Re: [Wien] Volume of BP unit cell.

The lattice constants are those of the conventional unit cell. :VOL is the volume of the primitive unit cell. On Monday 2016-06-27 11:17, Luciano Ortenzi wrote: Date: Mon, 27 Jun 2016 11:17:47 From: Luciano Ortenzi Reply-To: A Mailing list for WIEN2k

Re: [Wien] DFTD3 h-BN testing

Hi, The intralayer lattice constant was kept fixed at about a=2.503 Angstrom (it would not really make sense to fix the volume for such a plot). The interlayer distance corresponds to half of the lattice constant c. I attached the struct file of hBN that I used. F. Tran On Tuesday 2016-06-21

Re: [Wien] DFTD3 stop error

This is the problem: the name of the directory (and poscar file) is BN-h which contains "-", and dftd3 thinks that there is an option after this "-". At the moment the solution is to rename your directory and files (BN_h or BNh). I will see if there is a way to allow directory name with "-". On

Re: [Wien] DFTD3 stop error

Not much for the moment. What is the output when dftd3 case.poscar -pbc -func pbe -zero is executed (without x) by replacing case.poscar by the one in your directory? On Tuesday 2016-06-14 23:27, Tristan de Boer wrote: Date: Tue, 14 Jun 2016 23:27:14 From: Tristan de Boer

Re: [Wien] DFTD3 stop error

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] DFTD3 stop error Hi F. Tran, Gavin Abo, Thanks for the replies. I've tried both of your suggestions, with mixed results. Uncommenti

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 wr

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

yes On Wednesday 2016-05-25 13:20, Yedu Kondalu wrote: Date: Wed, 25 May 2016 13:20:03 From: Yedu Kondalu Reply-To: A Mailing list for WIEN2k users To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Warnings in TB-mBJ calculation but

Re: [Wien] A small query

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] A small query Thank you Dr Tran Thank you for making the situation clear. As you said " this is n

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

As said previously by Mr. Marx, just ignore the warnings, since the influence the band structure should be tiny. On Wednesday 2016-05-25 07:50, Yedu Kondalu wrote: Date: Wed, 25 May 2016 07:50:33 From: Yedu Kondalu Reply-To: A Mailing list for WIEN2k users

Re: [Wien] A small query

users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] A small query Dear Dr. Tran I just compared my lda calculation (for a ternary oxide compound) with mBJ and I got some doubts. I did converse lda calculation with these parameters. min -j run_lapw -p -I -i 80 -fc 1.0 -ec 0.1 -cc 0.0005 save_lapw

Re: [Wien] A small query

2016 14:04:28 From: Dr. K. C. Bhamu <kcbham...@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] A small query Dear Dr. Tran In addition to this quer

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

structure. Run a mBJ calculation only at a fixed geometry (GGA or experimental, etc.). F. Tran On Tuesday 2016-05-24 13:42, Yedu Kondalu wrote: Date: Tue, 24 May 2016 13:42:57 From: Yedu Kondalu <nykond...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at&

Re: [Wien] Warnings in TB-mBJ calculation but not in (LDA/GGA) calculation

For which reason is there a warning? What is the message next to :WAR in case.scf? On Tuesday 2016-05-24 12:18, Yedu Kondalu wrote: Date: Tue, 24 May 2016 12:18:34 From: Yedu Kondalu Reply-To: A Mailing list for WIEN2k users To:

Re: [Wien] DFTD3 stop error

for the next WIEN2k release, add this line grep "Edisp /kcal,au,eV:" $file.scfdftd3 | cut -c -43 | cut -c 31- > .EDISP in x_lapw just before this part: if (!(-e .EDISP)) then echo "Error in DFTD3: file .EDISP is not present" > dftd3.error exit(9) else touch

Re: [Wien] Integral of DOS

of the total DOS are states/eV/cell (spin unpolarized) or states/eV/cell/spin (spin polarized). So, for TiC it is correct to get 16 integrated electrons. F. Tran On Thursday 2016-05-19 11:33, Toshiyuki Fukumoto wrote: Date: Thu, 19 May 2016 11:33:53 From: Toshiyuki Fukumoto <fukumoto.tos

Re: [Wien] Integral of DOS

s, Thank you very much for your kind answer, Dr. Tran. Now, please let me ask some other questions. In the non-spin polarized case, I also calculated DOS of Ca3SnO with the spin-orbit interaction. Then, I got the "case.outputt" file with following statements, NUMBER OF ELECTRONS UP TO

Re: [Wien] Integral of DOS

Hi, The DOS does not include the core electrons. 28 electrons minus 12 core electrons = 16 F. Tran On Wednesday 2016-05-18 15:46, Toshiyuki Fukumoto wrote: Date: Wed, 18 May 2016 15:46:54 From: Toshiyuki Fukumoto <fukumoto.toshiy...@d.mbox.nagoya-u.ac.jp> Reply-To: A Mailing list for

Re: [Wien] Meaning of -du term

http://www.wien2k.at/reg_user/textbooks/orbdu1.pdf http://pubs.rsc.org/en/Content/ArticleLanding/2008/CP/b717719d#!divAbstract On Wednesday 2016-05-11 18:55, Laurence Marks wrote: Date: Wed, 11 May 2016 18:55:55 From: Laurence Marks Reply-To: A Mailing list for

[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

It can happen that mBJ does not describe sufficiently well the localized d or f-electrons, then adding a U can help. On Saturday 2016-05-07 09:44, Fecher, Gerhard wrote: Date: Sat, 7 May 2016 09:44:04 From: "Fecher, Gerhard" Reply-To: A Mailing list for WIEN2k users

Re: [Wien] accuracy of magnetic moment

uld need to run more SCF iterations to reach the AFM structure. F. Tran On Saturday 2016-05-07 08:52, Yundi Quan wrote: Date: Sat, 7 May 2016 08:52:37 From: Yundi Quan <quanyu...@gmail.com> Reply-To: A Mailing list for WIEN2k users &l

Re: [Wien] spin configuration for charge state

Hi, I think it is not possible to generate "ionic" electron density with lstart/dstart. Charge transfer is something that will occur during SCF iterations. F. Tran On Friday 2016-05-06 11:48, Komal Bapna wrote: Date: Fri, 6 May 2016 11:48:57 From: Komal Bapna <komal.ba...@gma

Re: [Wien] accuracy of magnetic moment

magnetic structure, or you would need to run more SCF iterations to reach the AFM structure. F. Tran On Saturday 2016-05-07 08:52, Yundi Quan wrote: Date: Sat, 7 May 2016 08:52:37 From: Yundi Quan <quanyu...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuw

Re: [Wien] mBJ

google: http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103 http://www.sciencedirect.com/science/article/pii/S0304885316302980 http://iopscience.iop.org/article/10.1209/0295-5075/93/47006/fulltext/ On Tuesday 2016-05-03 10:13, Komal Bapna wrote: Date: Tue, 3 May 2016 10:13:22 From:

Re: [Wien] H-F forces and total forces

Hi, :FHF is only a component of the total forces :FOR and there can be huge cancellation between the different components. :FOR is given by the sum of :FHF, :FVA, :FSU and :FCO F. Tran On Thursday 2016-04-28 08:20, Mayank Gupta wrote: Date: Thu, 28 Apr 2016 08:20:01 From: Mayank Gupta

Re: [Wien] Fwd: Thank you Tran two more query for DOSS and band

When I have a single unit (smallest with 4 atom) cell then I know for which orbital I have to plot DOSS. But in case of very large system having more than 20 atoms (these may be inequivalent) it is not possible to plot DOSS for all atoms. So we need to identify the positions/number of atoms that

Re: [Wien] which file I can delete

Hi, When a calculation is completed, it is recommended to use save_lapw to save the important files (inputs, scf, clmsum) under a new name. Since the vector file is not included in these renamed files it should not be a problem to transfer them. F. Tran On Saturday 2016-04-23 09:10, Dr. K. C

Re: [Wien] Ghost band error in mbj calculation

happen that large QTL-B values occur only at the 1st or two first iterations and then disappear. F. Tran On Friday 2016-04-01 15:34, shamik chakrabarti wrote: Date: Fri, 1 Apr 2016 15:34:17 From: shamik chakrabarti <shamik...@gmail.com> Reply-To: A Mailing list for WIEN2k users

Re: [Wien] Question on spin scaling in LDA

t; instead of "vxc": vxd=(vxcu1*(1.d0-XC1)+vxd*(1.d0+XC1))/2.d0 Probably there is the same error in the WIEN2k that you are using. So, you need to replace vxc by vxd and recompile lapw0. F. Tran On Wed, 30 Mar 2016, Wen Fong Goh wrote: Hi, I am using the spin scaling optio

Re: [Wien] Error in running volume optimization

Probably because of a spheres' overlap for small volumes. You have to use smaller RMTs. Without providing more details we can not be sure it's the problem. F. Tran On Tue, 15 Mar 2016, shamik chakrabarti wrote: Dear wien2k users,                     While running a simulation of a heusler

Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

to sufficiently accurate results. It does not exist yet. F. Tran On Fri, 4 Mar 2016, Parker, David S. wrote: Pablo, if you read Fabien's original 2009 PRL on the mBJ the parameters (a.b.c) were chosen to reproduce Experimental band gaps. This does not call the work into question, the basic method

Re: [Wien] How to get accurate GAP using BJ or mBJ methods?

is obtained. For this, you need to create the file case.in0abp. For instance if you want to fix c to 1.2, the case.in0abp should be like this (see Sec. 4.5.9 of the UG): 1.2 0.0 1.0 F. Tran On Mon, 29 Feb 2016, JingQun wrote: Dear all, I am running wien 14.2 on a machine with operating system

Re: [Wien] HF error

magnitude more expensive than LDA/GGA. F. Tran On Mon, 29 Feb 2016, rahn...@hsu.ac.ir wrote: Dear Wien2k users:  For Hybrid functional (HF) calculations, I have faced with this error:   LAPW0 END LAPW0 END LAPW1 END LAPW2 END CORE    END Forrtl: severe (64): input conversion error, uni

Re: [Wien] Telnes on low loss region

You need to do only a post-scf single iteration with a dense k-kmesh (option -newklist). On Fri, 26 Feb 2016, Peter Blaha wrote: Yes it is. However: either lapwso OR hf, not both together. And: optic usually needs a very good k-mesh and for eps-1 (and E-loss) eigenvalues up to high energies,

Re: [Wien] Fwd: Regarding DFT+U Results

You need -orb with lapw1: x lapw1 -up -orb -p x lapw1 -dn -orb -p such that the orbital potential is also included in the Hamiltonian. On Thu, 25 Feb 2016, Paresh Chandra Rout wrote: Thank you sir for the reply. I had run PDOS calculation followed by a GGA+U calculation  similar way  what I

Re: [Wien] Energy density units in r2v file

provide values in /bohr^3 and /Ang^3, respectively. For spin-unpolarized calculations, case.r2v contains tau_{up} such that the total tau is tau=2*tau_{up}. For spin-polarized calculations, case.r2v and case.r2vdn contain tau_{up} and tau_{dn} such that tau=tau_{up}+tau_{dn}. F. Tran On Fri, 12

Re: [Wien] Energy density units in r2v file

calculations, case.r2v contains tau_{up} such that the total tau is tau=2*tau_{up}. For spin-polarized calculations, case.r2v and case.r2vdn contain tau_{up} and tau_{dn} such that tau=tau_{up}+tau_{dn}. F. Tran On Fri, 12 Feb 2016, Nikola Novakovic wrote: Hello everybody, just to be sure, which units

Re: [Wien] mBJ tauwrong

be of no importance and can be neglected. F. Tran On Fri, 5 Feb 2016, Yundi Quan wrote: 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

Re: [Wien] A basic question about full hybrid functional calculation

is accurate enough to describe the system. Best, Wenhao [logo.png] Re: [Wien] relaxation of atomic positions with the full ... www.mail-archive.com Re: [Wien] relaxation of atomic positions with the full hybrid functionals. tran Fri, 25 Dec 2015 11:11:41 -0800

[Wien] Basic question about DOS of onsite-hybrid functional calculation

se two set nocut=`head -2 $file.in2${complex} |tail -1 ` echo $emin $nocut[2-] >> $file.in2${complex}eece Then it should be fine. F. Tran Hi, all: I have a basic question on the DOS calculation of onsite-hybrid functional (ONF) calculation. When I check the UG, I can’t find any notes ab

Re: [Wien] GGA+U+SOC calculation

runsp_lapw -orb -so If you omit -orb, then +U will not be applied. On Thu, 28 Jan 2016, Subhasis Samanta wrote: Dear all,    I am using WIEN2k_14.1 version. I have GGA+U spin-polarized calculation. For performing the spin-orbit calculation can I use  runsp_lapw -orb -so  command ?. The

Re: [Wien] LDA x PBE for optimization

Since LDA does not require the derivatives of the electron density, maybe this leads to more stable and smoother SCF/optimization. On Mon, 25 Jan 2016, Luis Ogando wrote: Dear Wien2k community,    I am working with III-V semiconductors (bulks and some combinations/heterostructures of their

Re: [Wien] the sequence of doing +U and SOC in a GGA+U+SOC calculation

that has the most negative total energy (:ENE in case.scf). F. Tran On Thu, 21 Jan 2016, Bin Shao wrote: Dear all, I need to do GGA+U+SOC calculation with 3d and 4/5d atoms. I found that the results with different sequence of doing +U and SOC were different, i.e., if you first do +U calculation

Re: [Wien] BJ vs. mBJ

Both mBJ and unmodified BJ are potentials. For the 2nd second, I would just say: use the potential which leads to results that are the most pleasing. On Fri, 15 Jan 2016, delamora wrote: Thank you Dr. Tran, In the setting of the mBJ I used; init_mbj Which has different

Re: [Wien] Geometry optimization + dftd3

yes On Fri, 8 Jan 2016, Bruno Landeros wrote: Dear Wien2k users: When a minimization of internal parameters is carried out by using the command run_lawp -min -dftd3 Does the final TOTAL ENERGY reported at the case.scf file include the DFTD3 correction for the energy?  Thanks in advance,

Re: [Wien] Case.in1

http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW_2nd.pdf On Sat, 26 Dec 2015, Tarek Hammad wrote: Dear all Is it possible to find more explaination of file case.in1 than described in the userguide?? Thanks a lot. Dr. Tarek Hammad. ___ Wien

Re: [Wien] relaxation of atomic positions with the full hybrid functionals

Indeed, forces are not implemented for hybrid functionals. Also not for SOC. So, no relaxation of atomic positions is possible. On Thu, 24 Dec 2015, kadda AMARA wrote: so much the better it is very cold here !!! (correct me if I am wrong) relaxation of atomic positions is possible only for

Re: [Wien] lattice change mBJ+SO

Yes, initialization is necessary only for the lattice. On Fri, 25 Dec 2015, emami seyyed amir abbas wrote: Dear users I am trying to run mBJ+SO for a cubic structure. Also i need to investigate the effect of lattice change on its magnetic properties. As i know for GGA calculation, i can

Re: [Wien] Graphene bandstructure

Hi, For graphene, you need to add vacuum in the z-direction in order to avoid interactions between the periodically repeated monolayers. Maybe the vacuum that you used is not large enough. F. Tran On Tue, 22 Dec 2015, Islam, Md F wrote: Hi, I am trying to do a bandstructure calculation

Re: [Wien] Formula full-potential

/11/10.1063/1.524800 http://journals.aps.org/prb/abstract/10.1103/PhysRevB.26.4571 Actually, for which reason do you need details of the potential? F. Tran On Mon, 14 Dec 2015, Tuan Vu wrote: Dear Prof. F. Tran The links on the site, we did not find detailed information on the construction

Re: [Wien] HF eqivalent to HSEsol

Yes it is. On Mon, 21 Dec 2015, kadda AMARA wrote: Hi, Does anyone know if the YS-PBE0(alpha = 0.25) based on the PBEsol is equivalent to HSEsol ? best regards ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

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

Re: [Wien] MBJ, case.in0_grr

ith dstart or from previous PBE calculation. Then, if the calculation seems to converge, I switch back to default parameters in case.inm to reach convergence a little bit faster. F. Tran On Wed, 16 Dec 2015, shima pourrad wrote: Dear F.Tran I appreciate a lot because of your explanat

Re: [Wien] MBJ, case.in0_grr

quot; "EX_GRR VX_GRR" So, I don't understand why you got two different results. Can you show us the input files case.in0 and case.in0_grr that you used for the two calculations? F. Tran On Mon, 14 Dec 2015, shima pourrad wrote: Dear

Re: [Wien] MBJ, case.in0_grr

I've just made it does not matter which one of these two is specified in case.in0_grr: "EX_GRR EC_NONE VX_GRR VC_NONE" "EX_GRR VX_GRR" So, I don't understand why you got two different results. Can you show us the input files case.in0 and case.in0_grr that you used for the two

Re: [Wien] mBJ for FeO

orbup/dn 3) run LDA+U with -orbc instead of -orb 4) save the contrained calculation when it is finished 4) run LDA+U or mBJ as usual. The struct and dmat files of a recent LDA+U calculation on FeO are attached. F. Tran On Thu, 10 Dec 2015, John McLeod wrote: Hello all, I tried to calculate the

Re: [Wien] mBJ for FeO

run LDA+U or mBJ as usual. The struct and dmat files of a recent LDA+U calculation on FeO are attached. F. Tran On Thu, 10 Dec 2015, John McLeod wrote: 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,

Re: [Wien] Formula full-potential

. Dufek that we have only as a hard copy (no PDF). F. Tran On Wed, 9 Dec 2015, Tuan Vu wrote: Dear All   I just read paper “Computation of Materials Properties at the Atomic Scale // Karlheinz Schwarz 2015” (4.2. The choice of the potential) and User's Guide (2.2.3 General considerations

<    1   2   3   4   5   6   7   >