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

[Hu, Wenhao]

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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> > 
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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