To expand on the email from Fan, you misinterpreted the instructions. For a +U (& -eece) calculation you only include one line per inequivalent atom, not all atoms. For instance it appears that, for instance, your atom "4" has three equivalent sites, so you entered 3 lines -- it should only be one line.
Ignore the Warning so long as it only appears in the first cycle. Maybe you did a normal GGA calculation first in that directory then changed and did not delete the mixing history files. It should not matter. N.B., you have a lot of atoms where you are adding +U, I assume that is right. Normally it is only used for transition elements or ones with f electrons. _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Tue, Jan 14, 2020, 21:17 sha haozhi <shahaozhi1...@outlook.com> wrote: > 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 > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XrnnYom84TV9zLHWpfpdxXRi5UOwy6otVRLT6HPA_w8&s=7KL7oPL6OoyM3QtdYKZB2L6tY_o4m4SZo68CnuekTcU&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XrnnYom84TV9zLHWpfpdxXRi5UOwy6otVRLT6HPA_w8&s=SgHp8cto8AN5hKJlcNpWxsWr-gB80GVy4UOFjo1LCro&e= >
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