[Wien] Spaghetti error

Dear WIEN2k users, I am running wien version 17.1 with operating system Centos7. I was working on an orthorhombic structure with space group 51_Pmma. During the bandstructure plot, I got the following error when I ran spaghetti program SPAGH: Read band energy from case.output1 number of

Re: [Wien] Help

Dear Gavin Just to let you know that I applied the patches you suggested for the band structure and it worked. Thanks again. Regards Israel On Thursday, June 21, 2018, 11:17:07 PM MDT, Gavin Abo wrote: That is due to a known bug in WIEN2k 17.1

Re: [Wien] Help

Dear Gavin Abo Thank you very much for your help. I am sorry for my late reply, I was quite busy these days. I will try to apply one of those patches and see what happens. Regarding the account, I would like to have several remote users each working on one calculation at a time, since it is

Re: [Wien] Problem regarding case.inq file

Dear Bushra, As mentioned by the error, you have to reduce your number of studied atoms. After briefly looking at your input file, you can restrict this number to 3 and only specify cases for atoms number 7, 11 and 12. Best, William Le 26/06/2018 à 01:11, BUSHRA SABIR a écrit : Respected

[Wien] Problem regarding case.inq file

Respected Peter Blaha and wien2k users I am working on 30 atom structure with no symmetry present. when i am trying to calculate d states splitting  for Ru with following case.inq file (x qtl -band -up) -9.0   3.0   Emin  Emax   30 number of atoms    1  -2  0  0  

Re: [Wien] prepare_xsf_lapw error with AFM Calculation. ( vcoul potential)

Hi, In case.inxsf, you need to specify next to "D9" which file you want prepare_xsf_lapw to use (vcoul for you). A the end prepare_xsf_lapw will create the file case.xsf that can be read by xcrysden. FT On Monday 2018-06-25 20:58, Eric Kenney wrote: Date: Mon, 25 Jun 2018 20:58:47 From: Eric

[Wien] prepare_xsf_lapw error with AFM Calculation. ( vcoul potential)

Good morning! I'm attempting an AFM calculation with the R2V option enabled. Here's what I've done: I've replaced the normal *case*.cumsum file with the *case*.vcoul file so that I can look at the coulomb potential. I've created my *case*.inxsf file. I then try to run prepare_xsf_lapw. Now,

[Wien] Error in Hub-U calculation

Dear Prof.Blaha This is a reply to my original question https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17581.html, But I couldn't directly send the reply because it went for moderator approval two times and didn't appear in the mailing list. So I am sending this as a new mail.