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

[Chouaib AHMANI FERDI]

Dear Mr Tran,

Thank you for your response.

I did not start the calculations on Version_17.1 using old files from
version_16.1
The only file in common is the .struct file

the same parameters are chosen for the calculations in both versions,
namely : RKmax, Energy seperation, K-points, approximation : GGA-PBE and
SAME U VALUE (J = 0)

Sincerely,

On Tue, Jul 31, 2018 at 11:26 AM Chouaib AHMANI FERDI <
ahmaniferdichouaib at gmail.com> wrote:

> 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]
>> >_______________________________________________
>> Wien mailing list
>> Wien at 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
>>
>
>
> --
> -----------------------------------------------------
> *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
>


-- 
-----------------------------------------------------
*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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180731/ba4432f6/attachment.html>