[Wien] Fwd:

[tran at theochem.tuwien.ac.at]

Hi,

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.

FT

On Friday 2018-04-13 15:02, Anup Shakya wrote:

>Date: Fri, 13 Apr 2018 15:02:10
>From: Anup Shakya <npshakya31 at gmail.com>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: wien at zeus.theochem.tuwien.ac.at
>Subject: [Wien] Fwd:
>
>Dear All,
>
>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.
>
>https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07108.html
>
>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
>
>init_mbj_lapw
>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 /media/storage1/YB6mbj/YbB6incSO/YbB6incSO.r2v
>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
>
>>   stop error
> 
>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.)
>
>
>