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
L2NTV_V.inorb
Description: Binary data
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