[Wien] Error in orbital potential calculations

[Laurence Marks]

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 <shahaozhi1995 at 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
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