[Wien] Different GGA+U results for different wien2k versions

[Chouaib AHMANI FERDI]

Dear M. Marks

Thank you for your response.

VERSION_16.1 :
the bottom of the file .in1 :
---
K-VECTORS FROM UNIT:4  -12.2       1.5  1125   emin / de (emax=Ef+de) /
nband
---
i didn't modify the lower value
The energy to separate core and valence states is set to -9.2 Ry in all of
the calculations because of P atoms

the files .output1up_1 .output1up_2 .output1up_3 and .output1dn_1 ...
gives :
---
  0 EIGENVALUES BELOW THE ENERGY  -12.20000
---
multiple times as you go through the file

VERSION_17.1
the bottom of the file .in1 :
---
K-VECTORS FROM UNIT:4  -12.2       1.5  1101   emin / de (emax=Ef+de) /
nband
---
the files .output1up_1 .output1up_2 .output1up_3 and .output1dn_1 ...
gives the same as in VERSION_16.1
---
  0 EIGENVALUES BELOW THE ENERGY  -12.20000
---

I noticed that nband is a little bit different in the two versions
I guess there's no ghostbands

what so you think ?

Sincerely,




On Sun, Jul 29, 2018 at 3:58 PM <tran at theochem.tuwien.ac.at> wrote:

> Hi,
>
> Did you start the calculation with VERSION_17.1 using the
> files form the old calculation?
>
> F. Tran
>
> On Sunday 2018-07-29 16:21, Chouaib AHMANI FERDI wrote:
>
> >Date: Sun, 29 Jul 2018 16:21:12
> >From: Chouaib AHMANI FERDI <ahmaniferdichouaib at gmail.com>
> >Reply-To: A Mailing list for WIEN2k users <
> wien at zeus.theochem.tuwien.ac.at>
> >To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> >Subject: [Wien] Different GGA+U results for different wien2k versions
> >
> >Greetings Wien2k users,
> >
> >I have some results of a compound from Wien2k_16.1 a long time ago with
> GGA+U
> >When I tried the same calculations on the sam compound with  VERSION_17.1
> I found different results.
> >for example : I had a Band GAP of 1.4 eV with GGA+U U=7eV in Version_16.1
> >while i have 3.8 eV with GGA+U U=7eV in Version_17.1, I noticed that this
> value is close to VASP results on the same structure same U value and
> slightly
> >different parameters
> >This remark is valid for another compound where the Version_17.1 gives
> band gap closer to VASP results for the same value of U
> >
> >Another issue is that when I try to calculate the Density Of States, some
> low energy bands (below 8 eV) do not show, (maybe they are not calculated)
> while
> >Version_16.1 they were shown
> >
> >Could someone explain ?
> >
> >Sincerely,
> >
> >
> >C.Ferdi
> >
> >
> >--
> >-----------------------------------------------------
> >AHMANI FERDI Chouaïb
> >Laboratoire Matériaux Nanomatériaux
> >Nanomagnétisme et Enseignement des Sciences
> >École Normale Supérieure
> >Université Mohammed V, Rabat.
> >Tel : +212 6 94 59 57 60
>
> >[signature.gif?u=139409&e=29384200&v=75b891d71c0edac28160e11bdd316323c4ca280fbfd541add118cf56dd8778ff]
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-- 
-----------------------------------------------------
*AHMANI FERDI Chouaïb*
Laboratoire Matériaux Nanomatériaux
Nanomagnétisme et Enseignement des Sciences
École Normale Supérieure
Université Mohammed V, Rabat.
Tel : +212 6 94 59 57 60
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