[Wien] error in mBJ
Hello dear users I have a problem about mBJ running of monolayer quantum well. I relax my structure and run it within GGA approach. This process doesnt have any error and everything goes well. But when I run this monolayer within mBJGGA approach, in cycles after 8 or 9 the errors occur in lcore with 'CORE' - NSTOP= 362 positive eigenvalue for 4D Atom: 0 La1 'CORE' - Try to apply a potential shift in case.inc in lcore.error file and STOP in MINI, FORCES small in mini.error file Please help me to solve these errors. Best regard. ___ 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
Re: [Wien] A problem with wien2wannier
Which WIEN2k and wien2wannier (w2w) version is that error from? Looks like it might be from WIEN2k 14.2 and w2w 1.0. Many changes to WIEN2k [1] and w2w [2] have been made since then (which fixed bugs that existed in the old versions). Have you tried the latest WIEN2k 18.2 and w2w 2.0? Although, you may need to patch WIEN2k 18.2 for a few cases [3], and it looks like the write_inwf_lapw file for w2w in WIEN2k 18.2 might still have the same bug that existed in 17.1. If so, I think the same 17.1 fix [4] will still work in 18.2. [1] http://susi.theochem.tuwien.ac.at/reg_user/updates/ [2] https://github.com/wien2wannier/wien2wannier/blob/master/NEWS [3] https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 [4] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16099.html On 9/9/2018 6:10 AM, 倪昊旸 wrote: Dear all: When I initialize my calculation with wien2wannier. Such error always occurs when I execute write_win, no matter what parameters I choose before forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read Image PC Routine Line Source write_win_backend 004206A6 Unknown Unknown Unknown write_win_backend 00446730 Unknown Unknown Unknown write_win_backend 0041234A kpoints_mp_get_km 1387 util_w2w.F write_win_backend 004036FB MAIN__ 109 write_win_backend.f write_win_backend 00402B2E Unknown Unknown Unknown libc-2.23.so 2B4E4F250830 __libc_start_main Unknown Unknown write_win_backend 00402A29 Unknown Unknown Unknown Basically the parameter is: 4*4*4 kmesh, no shifting; band 53 55, 1: dt2g Even I tried different projection, different site, different band index, the error still occurs. Can anyone tell me what cause this error? Thank you Haoyang Ni ___ 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
[Wien] A problem with wien2wannier
Dear all: When I initialize my calculation with wien2wannier. Such error always occurs when I execute write_win, no matter what parameters I choose before forrtl: severe (59): list-directed I/O syntax error, unit -5, file Internal List-Directed Read Image PCRoutineLineSource write_win_backend 004206A6 Unknown Unknown Unknown write_win_backend 00446730 Unknown Unknown Unknown write_win_backend 0041234A kpoints_mp_get_km1387 util_w2w.F write_win_backend 004036FB MAIN__109 write_win_backend.f write_win_backend 00402B2E Unknown Unknown Unknown libc-2.23.so 2B4E4F250830 __libc_start_main Unknown Unknown write_win_backend 00402A29 Unknown Unknown Unknown Basically the parameter is: 4*4*4 kmesh, no shifting; band 53 55, 1: dt2g Even I tried different projection, different site, different band index, the error still occurs. Can anyone tell me what cause this error? Thank you Haoyang Ni ___ 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
