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

[tran at theochem.tuwien.ac.at]

So, now you should check what results you obtain with 17.1 when
starting the calculation with the files (.clm/sum/up/dn, .dmat/up/dn,
.vorb/up/dn,) obtained with 16.1.


On Tuesday 2018-07-31 12:31, Chouaib AHMANI FERDI wrote:

>Date: Tue, 31 Jul 2018 12:31:11
>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: Re: [Wien] Different GGA+U results for different wien2k versions
>
>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]
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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
>
>
>
>--
>-----------------------------------------------------
>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
>
>