[Wien] Error in orbital potential calculations

sha haozhi shahaozhi1995 at outlook.com
Wed Jan 15 04:16:43 CET 2020


Dear Wien2K experts and users,
I was doing a AFM calculation using GGA+U with Wien2K 19.1. After set the on-site potential using 'init_orb_lapw -orb', I started running the scf. However, the calculation stopped when executing 'orb -up'. The :log file are as follows:
14:28:58 CST> (x) lapw0 -p
14:29:02 CST> (x) lapw1 -up -p -orb -c
14:46:02 CST> (x) lapw1 -dn -p -orb -c
15:03:22 CST> (x) lapw2 -up -p -c -orb
15:03:42 CST> (x) sumpara -up -d
15:03:42 CST> (x) lapw2 -dn -p -c -orb
15:04:02 CST> (x) sumpara -dn -d
15:04:03 CST> (x) lcore -up
15:04:03 CST> (x) lcore -dn
15:04:03 CST> (x) mixer -orb
15:04:05 CST> (x) lapw0 -p
15:04:08 CST> (x) orb -up -p
To investigate the error, I used 'grep -e WARN ./*.scf' and got the message: "./afm3-u-lapw.scf: :WARNING: Density Matrix or Orbital Potential has changed". The uporb.error contains "Error in Vorb". When I executed the orb in the command line using "x orb -up", I got the following message:
:WAR: Reading case.energy file not successful
0.007u 0.002s 0:00.00 0.0%      0+0k 0+32io 0pf+0w
The inorb and indmc files are in the attachments and I would be very grateful if there is any suggestions.
Thanks and best wishes.
Haozhi Sha
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