[xcrysden] [EXTERNAL] Re: Problem with case.outputkgen reading during Fermi Surface rendering

[Samolyuk, German D.]

Dear Dr. G. Abo,

I withdraw my question. The issue is resolved. Xcrysden properly read all necessary files during building FS procedure if lapw1 and lapw2 are executed in single thread mode (no '-p').

Thank you,

German

Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)
________________________________
From: Gavin Abo <gabo13279 at gmail.com>
Sent: Friday, October 18, 2024 4:38 AM
To: XCrySDen mailing list <xcrysden at democritos.it>
Cc: Samolyuk, German D. <samolyukgd at ornl.gov>
Subject: [EXTERNAL] Re: [xcrysden] Problem with case.outputkgen reading during Fermi Surface rendering


As a quick test, a single scf cycle was ran with the struct file you provided to try to reproduce the error.  With the steps below, though, the error wasn't encountered and a fermi surface plot appeared:


username at computername:~/LuNb6Sn6_fs1$ ls -l
total 4
-rw-r--r-- 1 username username 3859 Oct 17 15:14 LuNb6Sn6_fs1.struct
username at computername:~/LuNb6Sn6_fs1$ init_lapw -b
...
  init_lapw finished ok
username at computername:~/LuNb6Sn6_fs1$ ls -l *.outputkgen
-rw-rw-r-- 1 username username 20468 Oct 17 23:48 LuNb6Sn6_fs1.outputkgen
username at computername:~/LuNb6Sn6_fs1$ run_lapw -i 1
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc fc and str_conv 0 1 1 1

>   energy in SCF NOT CONVERGED
username at computername:~/LuNb6Sn6_fs1$ xcrysden --wien_fermisurface ../LuNb6Sn6_fs1

Set "Number of k-points" to 500.
Clicked Generate k-mesh
username at computername:~/LuNb6Sn6_fs1$ ls -l *.outputkgen
-rw-rw-r-- 1 username username 42722 Oct 17 23:56 LuNb6Sn6_fs1.outputkgen <- File size was 20468 after init_lapw above but changed to 42722 after Generate k-mesh in XCrySDen.
Clicked Done
Clicked Calculate Eigenvalues [x lapw1 ]
Clicked Calculate energy [x lapw2 -fermi]
Clicked Render Fermi Surface
Clicked OK (without changing value 0.7276477978 in box)
Selected checkbox for Band number 94 and clicked Selected

Fermi surface plot appeared (but not shown here)


On 10/16/2024 4:11 PM, Samolyuk, German D. wrote:
Dear colleagues,

I'm trying to plot Fermi Surface in LuNb6Sn6 compound.

Error happens during - Executing: xcrysden-1.6.2-bin-shared/bin/wn_readbakgen bakgen.def

At line 136 of file wn_readbakgen.f (unit=8, file = 'LuNb6Sn6_fs1.outputkgen'  )
Fortran runtime error: Bad integer for item 1 in list input

I attached LuNb6Sn6_fs1.struct. The LuNb6Sn6_fs1outputkgen file is to big to be attached. It has been obtained executing  >x klist -fbz for 500 kpoints.

Do you know how to resolve the issue?

I need BXSF file, didn't fine any other ways to obtain the files from Wien2K calculations

Thank you,

German

Dr. German D Samolyuk
Materials Theory Group
Materials Science & Technology Division
Oak Ridge National Laboratory
Post Office Box 2008
Oak Ridge, TN 37831-6138
(865) 241-5394
(865) 241-3650 (FAX)



_______________________________________________
XCrySDen mailing list
XCrySDen at democritos.it<mailto:XCrySDen at democritos.it>
http://www.democritos.it/mailman/listinfo/xcrysden<https://urldefense.us/v2/url?u=http-3A__www.democritos.it_mailman_listinfo_xcrysden&d=DwMDaQ&c=v4IIwRuZAmwupIjowmMWUmLasxPEgYsgNI-O7C4ViYc&r=lTD7jQRfMViWEsN8TZ1wLmkMhVe4MCRH76GADmGBpD4&m=fNG64DoJ_oMWG3oCPZCVSdZUFMsBt5ksmQB6wEBb-jt12Mu9Y8r7FkeUEgGPdrzj&s=yGuhdnEbzS36_auvWEP8bvCCzoGVAuMBGDxPuepmIU8&e=>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/xcrysden/attachments/20241018/5e10a754/attachment-0001.htm