Re: [Wien] Band structure using HSE06

Ok, thank you Sir. On Mon, 6 Feb 2023 at 01:01, Peter Blaha wrote: > Please read the UG, the section about hybrid DFT. > > You need a special procedure and commands for bandstructure with > hybrid-DFT. > > > Am 05.02.2023 um 18:29 schrieb shamik chakrabarti: > > Dear Wien2k users, > >

Re: [Wien] Band structure using HSE06

Please read the UG, the section about hybrid DFT. You need a special procedure and commands for bandstructure with hybrid-DFT. Am 05.02.2023 um 18:29 schrieb shamik chakrabarti: Dear Wien2k users,                            I have gotten a converged structure with HSE06 using 1 k point. The

[Wien] Band structure using HSE06

Dear Wien2k users, I have gotten a converged structure with HSE06 using 1 k point. The system is simple cubic. Now I want to get the band structure. There is a script for using case.klist_band. I can accept it & follow the sequence as being given in w2web. My query is

Re: [Wien] Band structure for DFT+U+SO Issues

2. Then I saved above result and initialized spin orbit with command *init_so* and ran the scf again with following command: *runsp_c_lapw -p -orb -ec 0.1 -cc 0.0001* I hope you have added-so for the above line !!! Below you did 3 important mistakes: 3. Then provided following

[Wien] Band structure for DFT+U+SO Issues

Hello Experts I am using WIEN2k_21.1 on the slurm cluster (intel) system. I have a question with regard to plotting band structure for DFT+U+SO. I have a non-magnetic system and I am trying to add U correction with spin -orbit interaction. Following are what I did so far: 1. Initialized as a

Re: [Wien] band structure with hybrid functional fails

All right, thank you for the clarification. Best, Pascal Pascal Boulet — Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50

Re: [Wien] band structure with hybrid functional fails

So in step 2 when I change the grid, should I use both  -redklist and -newklist or only -redklist? As I understand, redklist is for using a reduced k-mesh for HF while a larger one is used for the LDA/GGA functional. So then what is the meaning of newklist and its usage? When you create a

Re: [Wien] band structure with hybrid functional fails

Thank you, that’s the problem then. So in step 2 when I change the grid, should I use both -redklist and -newklist or only -redklist? As I understand, redklist is for using a reduced k-mesh for HF while a larger one is used for the LDA/GGA functional. So then what is the meaning of newklist

Re: [Wien] band structure with hybrid functional fails

Maybe you made some errors when describing your procedure but in step 2) you do NOT have -redklist but in run_bandplothf you have -redklist ? This is not ok. Am 24.01.2021 um 00:32 schrieb pboulet: Dear all, I am trying to run a band structure calculation but it fails with the error

[Wien] band structure with hybrid functional fails

Dear all, I am trying to run a band structure calculation but it fails with the error message ‘end-of-file during read of Cu3SbS4_nb50_k121212.weighthf_rbz’. This file is indeed empty (created during the reading process I suppose). I have followed the steps: 1. run SCF with hybrid funct.:

Re: [Wien] Band structure calculation

1. The empty error files should be normal [1,2].  The generated empty error files are needed by the program so it can determine if something killed the executable or not [3]. 2. The "LAPW1 - Error" by itself is insufficient.  You need additional error information such as an INILPW message

[Wien] Band structure calculation

In an calculation with PBE xc, energy values are coming without any warning and the error files are generating but are completely empty. Whereas band structure calculation is being interrupted due to lapw1 error, shown in follow. LAPW1 - Error 0.140u 0.015s 0:00.15 100.0%0+0k 0+5136io

Re: [Wien] Band structure sensitivity to RMT reduction

Dear All, thank you for the comments and suggestions. It was a silly mistake on our end + rigid instructions in the tutorial I made: 1) The structure referred to as "no RMT reduction" was not 0% reduction at all (as Peter guessed). It was initialized with init_lapw -b -vxc 13 -rkmax

Re: [Wien] Band structure sensitivity to RMT reduction

Dear Oleg, I cannot reproduce this. Using RMTs of 2.5 /2.38 (this is what setrmt gives without any reduction) I get basically the same band structure as yours with reduction. Maybe you did not execute setrmt at all and have RMT=2.0 ?? Then the SO effect would only be taken partly into

Re: [Wien] Band structure sensitivity to RMT reduction

Leakage was a confusing term as it can be confused with core leakage out of the RMT, which is not what I meant. What I meant is leakage of the valence states from, in your case, As into the RMT of Ta. For certain with +U/-eece one has to pay attention to this, I am not sure about with SOC. N.B.

Re: [Wien] Band structure sensitivity to RMT reduction

Re: [Wien] Band structure sensitivity to RMT reduction Thank you for the comments! There is no leakage with any reduction used. The init_lapw runs clean (no warnings). There are very tiny changes in RMTs when going from 0.5% to 0% reduction. Best regards Oleg On 11/5/2019 11:43 AM, Laurence M

Re: [Wien] Band structure sensitivity to RMT reduction

Remember, SOC is only within the RMTs, see http://www.wien2k.at/events/ws2017/notes/Rocquefelte-Relativity-NCM.pdf N.B., if the RMTs are too large you may also have leakage. For instance, with NiO (for instance) if too large an RMT is used for the Ni the O 2p states can leak into the Ni RMT which

[Wien] Band structure sensitivity to RMT reduction

Dear Wien2k Community, I compute the band structure of TaAs. The steps are set in the tutorial file "TaAs topological.pdf" available via the download link below. In the tutorial, I recommended a 3% RMT reduction even though the structural relaxation is not intended. With this settings, it is

Re: [Wien] Band structure after a spin-orbit calculation

Dear Prof. Gavin Abo Thank you very much Le jeu. 1 août 2019 à 13:13, Gavin Abo a écrit : > https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html > On 8/1/2019 5:08 AM, Wien2k User wrote: > > Dear Prof. P. Blaha and wien2k users; > > How to plot band structures of both

Re: [Wien] Band structure after a spin-orbit calculation

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg06561.html On 8/1/2019 5:08 AM, Wien2k User wrote: Dear Prof. P. Blaha and wien2k users; How to plot band structures of both spins separately (up and dn) after a spin-orbit calculation because I got the same curve for both spins.

[Wien] Band structure after a spin-orbit calculation

Dear Prof. P. Blaha and wien2k users; How to plot band structures of both spins separately (up and dn) after a spin-orbit calculation because I got the same curve for both spins. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Band structure and Dos contradiction of an alloy

husnukar...@gmail.com>> >> Reply-To: A Mailing list for WIEN2k users >> <wien@zeus.theochem.tuwien.ac.at >> <mailto:wien@zeus.theochem.tuwien.ac.at>> >> To: A Mailing list for WIEN2k users >> <wien@zeus.theochem.tuwien.ac.at >>

Re: [Wien] Band structure and Dos contradiction of an alloy

for WIEN2k users <wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at>> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at <mailto:wien@zeus.theochem.tuwien.ac.at>> Subject: [Wien] Band structure a

Re: [Wien] Band structure and Dos contradiction of an alloy

dnesday 2018-03-21 09:55, hüsnü kara wrote: > > Date: Wed, 21 Mar 2018 09:55:37 >> From: hüsnü kara <husnukar...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users <w...@zeus.theochem.tuwien.ac. >> at> >> To: A Mailing list for WIEN2k users <wien@zeu

Re: [Wien] Band structure and Dos contradiction of an alloy

em.tuwien.ac.at> Subject: [Wien] Band structure and Dos contradiction of an alloy Dear Fabien Tran, I was wrongly in digested mode, so  I couldn`t answer your questions. Now, I turned as non-digested mode. I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the result has no c

[Wien] Band structure and Dos contradiction of an alloy

Dear Fabien Tran, I was wrongly in digested mode, so I couldn`t answer your questions. Now, I turned as non-digested mode. I use normally (20X20X20) 8000 k-mesh, I increased it up to 64000, the result has no changed. I noticed that my first e-mail was wrong. For spin down channels, both (the

Re: [Wien] Band structure and Dos contradiction of an alloy

87 Dresden Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von t...@theochem.tuwien.ac.at [t...@theochem.tuwien.ac.at] Gesendet: Montag, 19. März 2018 10:41 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Band structure and Dos contradiction of an alloy T

Re: [Wien] Band structure and Dos contradiction of an alloy

gt; To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Band structure and Dos contradiction of an alloy Did you check the spaghettis for all relevant directions ? If not, plot the band structure for other directions. Ciao Gerhard DEEP THOUGHT in D. Adams; Hit

Re: [Wien] Band structure and Dos contradiction of an alloy

[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von hüsnü kara [husnukar...@gmail.com] Gesendet: Montag, 19. März 2018 08:58 An: A Mailing list for WIEN2k users Betreff: [Wien] Band structure and Dos contradiction of an alloy Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructu

Re: [Wien] Band structure and Dos contradiction of an alloy

ien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] Band structure and Dos contradiction of an alloy Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructure and dos are in contradiction. Bandstructure tells that it is m

[Wien] Band structure and Dos contradiction of an alloy

Dear Peter Blaha and Fabien Tran, I study on an alloy, its bandstructure and dos are in contradiction. Bandstructure tells that it is metallic, dos tells that it is semiconducting. I sent your official e-mails bandstructure graphics, dos graphics, related struct file and converged SCF cycle

Re: [Wien] Band structure calculations using WIENncm code

Hi I’m sorry, I misread the email and didn’t notice that you were asking for band structure calculations using WIENncm and not WIEN2k, my bad… I’ve never used it, therefore only one of the experts can help you with that. Cheers, Marcelo > On 30 Jan 2018, at 21:29, Majid Yazdani

Re: [Wien] Band structure calculations using WIENncm code

Dear Marcelo Thank you so much for your reply. I downloaded and watched the video you sent via link. This video explains the band structure calculations using WIEN2k code, not WIENncm. Are the band structure calculations in WIENncm the same as WIEN2k?

Re: [Wien] Band structure calculations using WIENncm code

See this video from one of the WIEN2k lectures given by Prof. Blaha https://www.youtube.com/watch?v=_2O38qvabZo He follows step-by-step the example of TiC that is in the user’s guide, including the calculation of the band structure. This helped me

[Wien] Band structure calculations using WIENncm code

​ Dear all I compiled the WIENncm ​code using the ifort11 successfully. I also performed the scf and density of states calculations using this code. Now I'm trying to do the band structure calcuations using WIENncm ​code. But, I don't know how to do it. ​I studied the user guide of this code and

[Wien] band structure of supercell

Hi dear Belaha I carried out anything that you and your coworkers said but I didnt reach to any conclusion aboat my problem, I work with wien2k version 13.1. Is maybe this problem from this version of wien2k? I used number 2 for line switch, the problem of my band structure is that in line 0 1

[Wien] band structure of supercell

I used number 2 for line switch, the problem of my band structure is that in line 0 1 0.2 # jatom, jtype, size of heavier plotting when I change the jatom or jtype or size of heavior plotting, my band structure doesnt have any change and remain same as defult and s, p, d, f characters not be

Re: [Wien] band structure

I have tried the simple systems and nanolayers, and I calculated the band structure of them but I have never run to this problem. please help me Best regard. 2015-11-22 12:53 GMT+03:30 mitra narimani : > yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much

Re: [Wien] band structure

yes I run x lapw2 -p -c -so -band -qtl, run of each step gives much time for example x lapw1 -up ... and x lapwso ... while DOS of this calculation is carried out very well and the s, p, d and f characters are determined very well. 2015-11-21 23:29 GMT+03:30 mitra narimani

Re: [Wien] band structure

rimani <m.nariman...@gmail.com> Enviado: sábado, 21 de noviembre de 2015 10:53 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] band structure Hi dear all I want to calculate the electronic properties of Np0.03Sc0.97PdBi compound by GGA+SO, so I made a supercell 2x2x2 and substitu

[Wien] band structure

Hi dear all I want to calculate the electronic properties of Np0.03Sc0.97PdBi compound by GGA+SO, so I made a supercell 2x2x2 and substitute one of Sc atom by Np, for band structur calculation dont have problem, but when I want to characterize the s, p, d and f orbitals on band structure, the

Re: [Wien] band structure

m.nariman...@gmail.com> Enviado: sábado, 21 de noviembre de 2015 01:59 p. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] band structure Hi yes, I change the first character corresponding to different atoms and second corresponding to the s, p, d and f orbitals and change the size of heav

[Wien] band structure

Hi yes, I change the first character corresponding to different atoms and second corresponding to the s, p, d and f orbitals and change the size of heavier plotting but the band structure is the same as before and defult of wien. Note, my supercell has 96 atoms and calculations are carried out by

[Wien] band structure in semiconductors

Dear wien2k users I'm calculating electronic band structure of some narrow band gap semiconductors, according to these calculations the top of the valance band locates a bit above the Fermi level , the top of the valance band crosses the fermi level, what does it mean? why in these compounds

Re: [Wien] band structure in semiconductors

-boun...@zeus.theochem.tuwien.ac.at wien-boun...@zeus.theochem.tuwien.ac.at en nombre de Sahra Sahraii sahraii1...@yahoo.com Enviado: domingo, 05 de octubre de 2014 04:47 a.m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] band structure in semiconductors Dear wien2k users I'm calculating

Re: [Wien] Band structure with SO

Look at the sequence of programs in case.dayfile (or in :log). When calculating a spin-polarized bandstructure with so you have to keep the sequence of the lapw1/lapwso steps: x lapw1 -band -up # without -orb, this will be added in the so step x lapw1 -band -dn x lapwso -up -orb # here

Re: [Wien] Band structure with SO

nombre de Peter Blaha pbl...@theochem.tuwien.ac.at Enviado: viernes, 13 de junio de 2014 02:58 a.m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Band structure with SO Look at the sequence of programs in case.dayfile (or in :log). When calculating a spin-polarized bandstructure with so you

Re: [Wien] band structure error

It seems that your input file case.insp is not ok. On Wed, 5 Mar 2014, berber mo wrote: Dear wien2k community, I try to calculate band structure with mBJ model installed in wien2K 13.1 with 64 atoms supercell when I execute x_spaghetti appear this error: At line 300 of file spag.f (unit =

[Wien] Band Structure Calculation

Dear Mr./Mrs./Miss. I just started to use WIEN2k. I got structure optimization for TiC. Now, I study to get band structure with SCF Calculation including SOC(spin-orbit coupling) and non-SOC. Please help me? Best regards, ___ Wien mailing list

Re: [Wien] band structure dependence on symmetry and complex calculation

Dear Xavier and Blaha, thanks for your reply. Yes, a dense quantity of bands is also seen in the primitive structure of Fe2VAl which has around 16 atoms. As Peter Blaha suggested, back folding of bands is only the reason due to large unit cell in the primitive case. Now, i want to remove this

[Wien] band structure dependence on symmetry and complex calculation

Dear wein2k users, I have calculated the band structure of the Fe2VAl lattice (fm3m, 225) for the two cases. *case one* : using the space group (225) defined structure with three atoms. *case two* : by seeing the structure of Fe2VAl in xcrysden, i have generated the case.struct file with 16

Re: [Wien] band structure dependence on symmetry and complex calculation

I have the feeling that your problem is related to the Bravais lattice which is F-centered and Primitive in the first and second cases. It is not related to the way the calculation is done (complex or not). Indeed, when you are using the space group Foum-3m, WIEN2k is doing the calculation in

Re: [Wien] band structure dependence on symmetry and complex calculation

This is related to what is called backfolding. Remeber basic solid state theory: A direct lattice with lattice constant a, has a reciprocal lattice with b=2pi/a Now double the direct lattice (a'=2a), the reciprocal lattice b'=2pi/a'= pi/a Now now pi/a referes to the X point in the original

[Wien] Band structure not similar with DOS in LSDA+U+SOC

Respected Prof. P Balha Sir and all wien2k users, I am facing a problem with LSDA+U+SOC calculation. When i am computing band structure and DOS then it seem different means position of all flat f-bands in band structure are not at same position in DOS. Please comment on my issue. Regards,

[Wien] Band structure not similar with DOS in LSDA+U+SOC

Most likely a mistake from your side, but it is hard to guess ... Most likely you forgot a switch -so -orb in some of the programs when doing DOS or bands Am 16.03.2013 08:57, schrieb SANJAY KUMAR SINGH: Respected Prof. P Balha Sir and all wien2k users, I am facing a problem with

[Wien] Band structure after mBJ potential

Dear wien2k users I have calculated the mBJ potential of monoclinic ZrO2 which has a band gap of ~6.0ev in experimental findings as well as in earlier reported GW calculation with the help of the procedures given in the userguide of wien11.1. ZrO2 with the help of ordinary LSDA?is calculated

[Wien] band structure

The table 4.2 of the userguide (p. 35) gives you some hints. In particular, the main input file for spaghetti is case.output1. It provides the energy of each bands along the k-path you have defined (x lapw1 -band). Regards Xavier On 02/23/2012 09:25 PM, Saba Sabeti wrote: Dear all users,

[Wien] band structure

Dear all users, Greetings, I wondered if you could help me in answering some questions about spaghetti output and the bandstructure input file that I think it should be case.outputsp If I am right and case.outputsp is the relevant file, please help me in reading this file to gain the exact

[Wien] band structure

Dear all users, I'm calculating the band structure of some topological half heuslers. All of the calculations run without any error, however I found wrong result on my band structure. If somebody helps me to correct them, I would be so thankful. First of all, in spite of seeing the

[Wien] band structure

] Gesendet: Freitag, 3. Februar 2012 22:37 An: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] band structure Dear all users, I'm calculating the band structure of some topological half heuslers. All of the calculations run without any error, however I found wrong result on my band structure

[Wien] band structure for spin orbit coupling

Hi, All, I heard that x irrep is incompatible with spin-orbit calculation. Thus is there a way for me to obtain a continuous band structure for spin-orbit calculations. I have tried the following but failed. 1) using irrep -so and x spaghetti -so. It always gives me error messages. 2) without

[Wien] band structure plot problem again

Thanks. I have plotted it out. Thanks very much. wangjingjing at ciac.jl.cn ??2011-11-14

[Wien] band structure plot problem again

Sir, The band structure from my GGA+SOC+U calculation is strange. It is divided to several longitudinal thin rectangle instead of an integrated 2D plan. I have succeed in plotting band structure from GGA and GGA+SOC method. My steps are as following (GGA+SOC+U): x lapwso ?Cband ?Cup ?Corb

[Wien] band structure plot problem again

You are missing in your description: Generation of case.klist_band (from templates, xcrysden or by hand) x lapw1 -up -p -band x lapw1 -dn -p -band Otherwise, you use in lapwso the eigenvectors with the k-mesh of the normals scf cycle. Am 13.11.2011 03:26, schrieb ??: Sir, The band

[Wien] band structure

at urisan.tche.br] Gesendet: Mittwoch, 26. Oktober 2011 01:50 Bis: wien at zeus.theochem.tuwien.ac.at Betreff: [Wien] band structure Dear users, I'm having trouble calculating the band structure, is emerging the following error: number of k-points read in case.vector= 51 forrtl: severe

[Wien] band structure

Did you put EF (instead of xxx) into case.insp ?? Am 26.10.2011 01:50, schrieb vandao at urisan.tche.br: Dear users, I'm having trouble calculating the band structure, is emerging the following error: number of k-points read in case.vector= 51 forrtl: severe (59): list-directed

[Wien] band structure

Dear users, I'm having trouble calculating the band structure, is emerging the following error: number of k-points read in case.vector= 51 forrtl: severe (59): list-directed I/O syntax error, unit 5, file /home/vandao/WIEN2k/Artur/Teste_Fe/Teste_Fe.insp Image PC

[Wien] band structure

Dear Wien2k experts, I am running spin-polarized case, with pre-compiled binaries in single-CPU mode on older double-CPU Linux machine. I need calculate band structure on the mesh of k-points for Fermi/constant-energy surface cut simulations. Due to large number of k-points the calculation

[Wien] band structure of Bi2Te3

Dear Wien2k users, Hi, I have calculated band structure of Bi2Te3, but obtained band structure is different with the others results in Gamma point. Obtained band structure is direct in Gamma point whereas calculated band structure by the others is indirect in other point. Please if it would be

[Wien] band structure of Bi2Te3

You may consider spin-orbital interaction in your calculation. Without SOI, you will have direct gap for Bi2Te3. However, you can have in-direct gap with SOI. -- Min Wook OH, Ph. D., Korea Electrotechnology Research Institute (KERI) Tel: 82-55-280-1638 Fax: 82-55-280-1590 E-mail: minwookoh at

[Wien] band structure with spin-orbital coupling

Dear Prof. Blaha, I have encountered a problem while plotting the band structure with spin-orbital coupling with command x spaghetti -p -so. The error message is: ---

[Wien] band structure with spin-orbital coupling

I do not know the problem either with the given info. line 184 is a write statement !?? You need to debug more yourself. Am 08.09.2010 12:20, schrieb archieve mail: Dear Prof. Blaha, I have encountered a problem while plotting the band structure with spin-orbital coupling with command x

[Wien] band structure with spin-orbital coupling

Hello Prof. Blaha, I think it may be due to the problem of disk. When I copy all files needed by spaghetti and execute the command, it works well. Thanks. Yonghong On 2010?09?08? 07:41, Peter Blaha wrote: I do not know the problem either with the given info. line 184 is a write statement !??

[Wien] band structure of GGA+SO calculation

Dear WIEN2k users, I am plotting band structure for GGA+SO calculation on a spinel compound. Although there is finite orbital moment on each atom, there is no signature of band splitting. The band structure looks exactly similar to that of only GGA calculation. I have carried out all the steps

[Wien] Band structure not seen

Respected Prof. P.Blha, Dr.Robert Dear all wien user, First of all I am very grateful to you for your kind guideline for my problem error in vorb. Now it is cleare. But Sir now another problem is creating in last step when I want to find bandstucture. when I try to plot band structure the

[Wien] Band structure not seen

Hi ? You need to install xmgrace plotting program. check the documentation related to your linux distro for further information. ? good luck --- On Sat, 12/19/09, JUPHY SANJAY juphysanjay at gmail.com wrote: From: JUPHY SANJAY juphysan...@gmail.com Subject: [Wien] Band structure not seen

[Wien] Band Structure Plot

Dear Users, I have done the scf calculation for omega phase of zirconium and now I tried to plot its band structure. For high symmetric positions the plot is ok, but I want to plot it along gamma K M sigma gamma A S H L R A and also L U M directions. Can anyone tell me how to do this?

[Wien] Band Structure Plot

Dear Debojyoti Mukherjee, If you have xcrysden, then you can select the path in the first brillion zone, if not then install this software from: A. kokalj, Comp. Mat. Sci. 28 (2003) 155, http://www.xcrysden.org It is awesome. You will get what you want more easily with more concentration. If there

[Wien] band structure calculation

Dear colleague, It seems that during the simple-cubic calculations you also have executed x irrep. As a consequence, the related files have been generated. You have to remove the file case.irrep. In addition, you should also recalculate the partial charges for the new set of k-points (x lapw2