Dear Wien2k users,
I may have solve the problem by creating klist_band
using Xcrysden. It is running now.
---------- Forwarded message ---------
From: shamik chakrabarti <shamik15041...@gmail.com>
Date: Fri, 17 Feb 2023 at 14:01
Subject: Confusion regarding band structure calculation with hf
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Dear Wien2k users,
I have a converged solution of a FCC cubic material (with
P1 space group to have all the 56 vatoms inequivalent) as obtained using
hf. During band structure calculation I have copied case.klist_band for
this material & run
" run_bandplothf_lapw -up -redklist"
After the completion of lapw1 -up it shows a message
STOP LAPW1 END
9317.685u 647.921s 44:16.16 375.1% 0+0k 96+2981624io 15pf+0w
STOP OPEN FAILED
0.008u 0.008s 0:00.11 0.0% 0+0k 2704+8io 14pf+0w
Am I doing something wrong?
Looking forward to listen from you.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
