[Wien] error in vorb continues...

[Fecher, Gerhard]

Does the error appear only during optimization or already in a regular scf cycle ?
Is your structure correct ? (in most cases of questions here in the forum it is not)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at gmail.com]
Gesendet: Donnerstag, 6. Juli 2017 07:10
An: A Mailing list for WIEN2k users
Betreff: [Wien] error in vorb continues...

Dear wien2k users,

                   I am sending this mail again because my earlier mail requires moderators approval to get posted. I have tried to run volume optimization of a 56 atomic system using GGA+U approach. I have applied U to V (4 atoms) & Ni (8 atoms). However, it is failed to run indicating "error in vorb" in error file. Also, if I run x orb -up/dn it is showing no error. Error is only coming during a regular SCF (after lapw0). I am sending case.inorb file herewith this mail. Any response in this regard is eagerly awaited.
Thanks in advance.

--
Dr. Shamik Chakrabarti
Post Doctoral Research Associate
Dept. of Condensed Matter Physics and  Material Science
S N Bose National Centre for Basic Sciences
Kolkata-700098
INDIA