Does the file YbB6incSO.r2v look ok (it exists and is not empty)?
If not, then repeat the steps just after init_mbj_lapw with run_lapw
instead of runsp_c_lapw.
On Friday 2018-04-13 15:02, Anup Shakya wrote:
Date: Fri, 13 Apr 2018 15:02:10
From: Anup Shakya <npshaky...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <email@example.com>
Subject: [Wien] Fwd:
I am trying to reproduce a calculation using mbJ+SOC+U with U = 7 eV as
obtained in this paper.
PRL, 116, 116401 (2016)
So, for this I have followed a post given in Wien2k help mailing list.
I want to do a non-magnetic calculations along with the Hubbard potential U, So
at first I performed non magnetic GGA+U calculations using runsp_c_lapw -orb.
Then i did mbj calculations using
runsp_c_lapw -i -NI 1
and then init_mbj_lapw
and runsp_c_lapw -i 80
After that I did SO calculations where in symmetso I chose spin polarized and
then did runsp_c_lapw -so -orb.
I did all the necessary modifications wherever needed after using SO. But then
I am getting error.
forrtl: severe (64): input conversion error, unit 11, file
Image PC Routine Line Source
lapw0 000000000053571A Unknown Unknown Unknown
lapw0 0000000000534216 Unknown Unknown Unknown
lapw0 00000000004DE8A0 Unknown Unknown Unknown
lapw0 00000000004A009F Unknown Unknown Unknown
lapw0 000000000049F5A7 Unknown Unknown Unknown
lapw0 00000000004BD12E Unknown Unknown Unknown
lapw0 00000000004BA928 Unknown Unknown Unknown
lapw0 000000000043FE0E MAIN__ 1818 lapw0.F
lapw0 0000000000402D8C Unknown Unknown Unknown
libc.so.6 0000151E7468E830 Unknown Unknown Unknown
lapw0 0000000000402C79 Unknown Unknown Unknown
Please suggest what mistake I am doing. Basically i want to perform mbj+SOC+U
calculations for a nonmagnetic system as done in the PRL paper given above. Any
help would be very much appreciated.
Anup Pradhan Sakhya (Ph.D.)
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