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

[tran at theochem.tuwien.ac.at]

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
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>