subject:"\\\\\\\[Wien\\\\\\\] Basic question about DOS of onsite\\\\\\\-hybrid functional calculation"

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

2016-01-28 Thread tran


Hi,

Yes, as you said, NE in case.in2 was not properly copied in
case.in2eece. This is due to a bug in the script runeece_lapw.

In runeece_lapw, replace these two lines

set nocut=`head -2 $file.in2${complex} |tail -1 | cut -c 12-80`
echo $emin $nocut >>  $file.in2${complex}eece

by these two

set nocut=`head -2 $file.in2${complex} |tail -1 `
echo $emin $nocut[2-] >>  $file.in2${complex}eece

Then it should be fine.

F. Tran


Hi, all:

I have a basic question on the DOS calculation of onsite-hybrid 
functional 
(ONF) calculation. When I check the UG, I can’t find  any notes about the 
DOS plotting of ONF, so I assume the program flow is the same in ONF as 
normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I 
compare the DOS from ONF and pure PBE-GGA calculations, I find that 
there’s no any change in the selected orbitals with ONF. This stays even 
when I change the mixing factor alpha from 0.25 to 1.0, which confuses me. 
Can anyone tell me whether the way I use lapw2 is wrong?


Some details about my calculations:
I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals 
of Cr is treated with ONF. HYBR mode is used.


If any further information is needed, please let me know.

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

2016-01-26 Thread Hu, Wenhao

Hi, all:

I have a basic question on the DOS calculation of onsite-hybrid functional 
(ONF) calculation. When I check the UG, I can’t find  any notes about the DOS 
plotting of ONF, so I assume the program flow is the same in ONF as normal (x 
lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I compare the DOS 
from ONF and pure PBE-GGA calculations, I find that there’s no any change in 
the selected orbitals with ONF. This stays even when I change the mixing factor 
alpha from 0.25 to 1.0, which confuses me. Can anyone tell me whether the way I 
use lapw2 is wrong?

Some details about my calculations:
I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals of Cr 
is treated with ONF. HYBR mode is used.

If any further information is needed, please let me know.

Thanks,
Wenhao
___
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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

2016-01-26 Thread Laurence Marks

Did you fully converge the calculation or just do one iteration? You have
to fully converge. Also, what does "grep :MV case.scf | tail" give?

On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao  wrote:

> Hi, all:
>
> I have a basic question on the DOS calculation of onsite-hybrid functional
> (ONF) calculation. When I check the UG, I can’t find  any notes about the
> DOS plotting of ONF, so I assume the program flow is the same in ONF as
> normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I
> compare the DOS from ONF and pure PBE-GGA calculations, I find that there’s
> no any change in the selected orbitals with ONF. This stays even when I
> change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can
> anyone tell me whether the way I use lapw2 is wrong?
>
> Some details about my calculations:
> I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals
> of Cr is treated with ONF. HYBR mode is used.
>
> If any further information is needed, please let me know.
>
> Thanks,
> Wenhao
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



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

2016-01-26 Thread Hu, Wenhao

Hi, Prof. Laurence:

This result is converged to large extent with respect to force, charge and 
energy. The forces on individual atoms are all below 0.5 and the total force in 
z is 3.5, which is the direction without symmetry. The :MV flag gives the 
following information:

:MVORD  NDM  100 L1   1.324705E-06 %   1.9515E+00
:MVORD  NDM  100 L1   5.048483E-07 %   7.4904E-01
:MVORD  NDM  100 L1   5.945770E-07 %   8.E-01
:MVORD  NDM  100 L1   1.812394E-06 %   2.7020E+00
:MVORD  NDM  100 L1   4.148287E-07 %   6.2033E-01
:MVORD  NDM  100 L1   7.931515E-07 %   1.1769E+00
:MVORD  NDM  100 L1   5.749884E-07 %   8.5153E-01
:MVORD  NDM  100 L1   2.831283E-07 %   4.1772E-01
:MVORD  NDM  100 L1   2.054397E-07 %   3.0163E-01
:MVORD  NDM  100 L1   1.773378E-07 %   2.6035E-01

Best,
Wenhao


> Did you fully converge the calculation or just do one iteration? You have
> to fully converge. Also, what does "grep :MV case.scf | tail" give?
> 
> On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao  wrote:
> 
> > Hi, all:
> >
> > I have a basic question on the DOS calculation of onsite-hybrid functional
> > (ONF) calculation. When I check the UG, I can’t find  any notes about the
> > DOS plotting of ONF, so I assume the program flow is the same in ONF as
> > normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I
> > compare the DOS from ONF and pure PBE-GGA calculations, I find that there’s
> > no any change in the selected orbitals with ONF. This stays even when I
> > change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can
> > anyone tell me whether the way I use lapw2 is wrong?
> >
> > Some details about my calculations:
> > I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d orbitals
> > of Cr is treated with ONF. HYBR mode is used.
> >
> > If any further information is needed, please let me know.
> >
> > Thanks,
> > Wenhao
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > 
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> > SEARCH the MAILING-LIST at:
> > 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> >
> 
> 
> 
> -- 
> 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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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

2016-01-26 Thread Laurence Marks

That looks converged. Are you using -so, or is the orbital potential being
applied in lapw1? (Look for lapw1 -up -orb lines in :log).

On Tue, Jan 26, 2016 at 11:43 AM, Hu, Wenhao  wrote:

> Hi, Prof. Laurence:
>
> This result is converged to large extent with respect to force, charge and
> energy. The forces on individual atoms are all below 0.5 and the total
> force in z is 3.5, which is the direction without symmetry. The :MV flag
> gives the following information:
>
> :MVORD  NDM  100 L1   1.324705E-06 %   1.9515E+00
> :MVORD  NDM  100 L1   5.048483E-07 %   7.4904E-01
> :MVORD  NDM  100 L1   5.945770E-07 %   8.E-01
> :MVORD  NDM  100 L1   1.812394E-06 %   2.7020E+00
> :MVORD  NDM  100 L1   4.148287E-07 %   6.2033E-01
> :MVORD  NDM  100 L1   7.931515E-07 %   1.1769E+00
> :MVORD  NDM  100 L1   5.749884E-07 %   8.5153E-01
> :MVORD  NDM  100 L1   2.831283E-07 %   4.1772E-01
> :MVORD  NDM  100 L1   2.054397E-07 %   3.0163E-01
> :MVORD  NDM  100 L1   1.773378E-07 %   2.6035E-01
>
> Best,
> Wenhao
>
>
> > Did you fully converge the calculation or just do one iteration? You have
> > to fully converge. Also, what does "grep :MV case.scf | tail" give?
> >
> > On Tue, Jan 26, 2016 at 11:08 AM, Hu, Wenhao 
> wrote:
> >
> > > Hi, all:
> > >
> > > I have a basic question on the DOS calculation of onsite-hybrid
> functional
> > > (ONF) calculation. When I check the UG, I can’t find  any notes about
> the
> > > DOS plotting of ONF, so I assume the program flow is the same in ONF as
> > > normal (x lapw2 -p -c -up/dn -qtl, then x tetra -p -up/dn). But when I
> > > compare the DOS from ONF and pure PBE-GGA calculations, I find that
> there’s
> > > no any change in the selected orbitals with ONF. This stays even when I
> > > change the mixing factor alpha from 0.25 to 1.0, which confuses me. Can
> > > anyone tell me whether the way I use lapw2 is wrong?
> > >
> > > Some details about my calculations:
> > > I’m calculating a Cr dopant in 4H-SiC (Si31 C32 Cr). Only the d
> orbitals
> > > of Cr is treated with ONF. HYBR mode is used.
> > >
> > > If any further information is needed, please let me know.
> > >
> > > Thanks,
> > > Wenhao
> > > ___
> > > Wien mailing list
> > > Wien@zeus.theochem.tuwien.ac.at
> > >
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> > > SEARCH the MAILING-LIST at:
> > >
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> > >
> >
> >
> >
> > --
> > 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
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



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

2016-01-26 Thread Hu, Wenhao

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

2016-01-26 Thread 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
TETRA0.000  (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 0.05EMIN, 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  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
> >
> >
> > ___
> > Wien mailing list
> > Wien@zeus.theochem.tuwien.ac.at
> > 
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> 
> > SEARCH the MAILING-LIST at:
> > 
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 
> >
> 
> 
> 
> -- 
> 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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Re: [Wien] Basic question about DOS of onsite-hybrid functional calculation

2016-01-26 Thread 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  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
> TETRA0.000  (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 0.05EMIN, 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  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
> > >
> > >
> > > ___
> > > Wien mailing list
> > > Wien@zeus.theochem.tuwien.ac.at
> > >
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> >
> > > SEARCH the MAILING-LIST at:
> > >
> > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
> > >
> >
> >
> >
> > --
> > 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
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>



-- 
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
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

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

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

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

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

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

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

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

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

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