From samolyukgd at ornl.gov Thu Oct 17 00:11:22 2024 From: samolyukgd at ornl.gov (Samolyuk, German D.) Date: Wed, 16 Oct 2024 22:11:22 +0000 Subject: [xcrysden] Problem with case.outputkgen reading during Fermi Surface rendering Message-ID: 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) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20241016/c37fd146/attachment.htm -------------- next part -------------- A non-text attachment was scrubbed... Name: LuNb6Sn6_fs1.struct Type: application/octet-stream Size: 3859 bytes Desc: LuNb6Sn6_fs1.struct Url : http://www.democritos.it/pipermail/xcrysden/attachments/20241016/c37fd146/attachment.obj From gabo13279 at gmail.com Fri Oct 18 10:38:36 2024 From: gabo13279 at gmail.com (Gavin Abo) Date: Fri, 18 Oct 2024 02:38:36 -0600 Subject: [xcrysden] Problem with case.outputkgen reading during Fermi Surface rendering In-Reply-To: References: Message-ID: <9b6b4d13-ed9c-4426-b1f3-6d756b30fe2b@gmail.com> 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 > http://www.democritos.it/mailman/listinfo/xcrysden -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20241018/f8bc8284/attachment.htm From samolyukgd at ornl.gov Fri Oct 18 16:14:00 2024 From: samolyukgd at ornl.gov (Samolyuk, German D.) Date: Fri, 18 Oct 2024 14:14:00 +0000 Subject: [xcrysden] [EXTERNAL] Re: Problem with case.outputkgen reading during Fermi Surface rendering In-Reply-To: <9b6b4d13-ed9c-4426-b1f3-6d756b30fe2b@gmail.com> References: <9b6b4d13-ed9c-4426-b1f3-6d756b30fe2b@gmail.com> Message-ID: 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 Sent: Friday, October 18, 2024 4:38 AM To: XCrySDen mailing list Cc: Samolyuk, German D. 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 http://www.democritos.it/mailman/listinfo/xcrysden -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/xcrysden/attachments/20241018/5e10a754/attachment-0001.htm