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
afm3-u-lapw.indmc
Description: afm3-u-lapw.indmc
Description: afm3-u-lapw.inorb_______________________________________________ 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
