[Wien] Basic question about DOS of onsite-hybrid functional calculation

[Laurence Marks]

Hard to say. Thoughts:

Check case.scf2up/dn and look at the Cr d-occupancy

 grep :EORB *scforb*
If everything is zero then no orbital terms were being applied.

Check case.vorbup/dn -- non zero terms?

Check case.scforbup/dn
Last line should be
       PRATT mixing scheme with 1.000

head case.in2eece

Check that the number of electrons is right. There is a bug with how this
file is created which can lead to problems. In one case I have it is
TOT  EECE (TOT,FOR,QTL,EFG,FERMI)
-9.0 592.0 0.50 0.05 EMIN, NE, ESEPERMIN, ESEPER0

and the corresponding first two lines in case.in2 are
TOT             (FOR,FOR,QTL,EFG,FERMI)
     -12.0     592.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0

Here the 592 is what matters. If it has got truncated add some spaces
before it in case.in2.





On Tue, Jan 26, 2016 at 1:36 PM, Hu, Wenhao <wenhao-hu at uiowa.edu> wrote:

> Hi, Prof. Laurence:
>
> No, I don’t include the SO effect. The orbital potential is applied in
> lapw1. Basically, I’m using the -eece flag of runs_lapw.  The program flow
> is as follows:
>
> >   (runeece_lapw) options: -p
> Sun Jan 24 14:24:18 CST 2016> (x) lapwdm -up -p -c
> Sun Jan 24 14:24:40 CST 2016> (x) sumpara -up -d
> Sun Jan 24 14:24:41 CST 2016> (x) lapwdm -dn -p -c
> Sun Jan 24 14:25:03 CST 2016> (x) sumpara -dn -d
> Sun Jan 24 14:25:03 CST 2016> (x) lapw2 -c -up -p -eece
> Sun Jan 24 14:25:29 CST 2016> (x) sumpara -up -eece -d
> Sun Jan 24 14:25:31 CST 2016> (x) lapw2 -c -dn -p -eece
> Sun Jan 24 14:25:51 CST 2016> (x) sumpara -dn -eece -d
> Sun Jan 24 14:25:51 CST 2016> (x) lapw0 -p -eece
> Sun Jan 24 14:25:55 CST 2016> (x) orb -up -p
> Sun Jan 24 14:25:55 CST 2016> (x) orb -dn -p
> Sun Jan 24 14:26:02 CST 2016> (x) mixer -eece -orb
> Sun Jan 24 14:26:44 CST 2016> (x) lapw0 -p
> Sun Jan 24 14:27:49 CST 2016> (x) lapw1 -up -p -orb -c
> Sun Jan 24 14:41:43 CST 2016> (x) lapw1 -dn -p -orb -c
> Sun Jan 24 14:58:24 CST 2016> (x) lapw2 -up -p -c
> Sun Jan 24 15:00:47 CST 2016> (x) sumpara -up -d
> Sun Jan 24 15:00:55 CST 2016> (x) lapw2 -dn -p -c
> Sun Jan 24 15:03:20 CST 2016> (x) sumpara -dn -d
> Sun Jan 24 15:03:29 CST 2016> (x) lcore -up
> Sun Jan 24 15:03:31 CST 2016> (x) lcore -dn
>
> My case.ineece setup is as follows:
> -12.0  1       emin natom
> 32 1 2         iatom nlorb lorb
> HYBR          HYBR / EECE mode
> 1.00          amount of exact exchange
>
> where 32 is the index of chromium.
>
> Best,
> Wenhao
>
>
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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
Corrosion in 4D: MURI4D.numis.northwestern.edu
Co-Editor, Acta Cryst A
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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