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

[Laurence Marks]

Caveat: you have to modify case.in2, not case.in2eece. Add a few spaces
(2-3) before the 452, and then do runeece -p as this just does the part
where case.in2eece is created.

On Tue, Jan 26, 2016 at 2:51 PM, Hu, Wenhao <wenhao-hu at uiowa.edu> wrote:

> Hi, Prof. Laurence:
>
> By following your suggestion, It seems that everything is normal except
> for the case.in2eece file. My case.in2eece is as follows:
>
> TOT  EECE (TOT,FOR,QTL,EFG,FERMI)
> -12.0 52.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave
> TETRA    0.000      (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
>
> It seems that NE is truncated, which should be 452 here. I’ll modify it
> and see what happens.
>
> Thank you very much for your help,
> Wenhao
>
> > 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... 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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> > >
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> >
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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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-- 
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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