[Wien] Charged cells using hybrid functionals

[Marcelo Barbosa]

Dear Sirs,

I’m trying to calculate a charged cell using hybrid functionals but the 
following error shows up:

"Charged cell and SWITCH3 not possible”

Looking at the mailing list archive, I only found this link from 2013 about 
this subject 
(https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09546.html 
) 
but I’m not sure if the problem is related since I don’t know what SWITCH3 
corresponds to.
Is it still not possible to use hybrid functionals for charged cells?

Thank you for your help.

Best regards,
Marcelo___
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[Wien] A query on the header of case.qtl for DOS

[Osama Yassin]

Dear all,


It was possible to plot the DOS of 2g and t2g orbital without any problem. In 
Wien2k 17.1 the header of the case.qtl file is changed to dx2-y2, dz2, dx, dy 
and dz ..etc. There is a note that we can plot eg and t2g orbitals, but does 
work.


Any comment or advice is this regard to plot eg and t2g using Wien2k.


O A Yassin


Sent from Outlook
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Re: [Wien] Is spaghetti_ene file necessary in order to do a wien2wannier calculation?

[Oleg Rubel]

For basic steps please see the tutorial (GaAs, sp3 bonding) on youtube: 
https://www.youtube.com/watch?v=R4c1YHDh3GE


You need to plot the band structure before staring with Wannier 
functions, if you would like to compare it with the Wannier interpolated 
band structure later.


I hope this will help
Oleg

--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca

On 2018-01-10 10:32, Sahra Sahraii wrote:

Dear wien2k developers and users,

I am doing wien2wannier calculations.
I just want to know which kind of wien2k calculation should be done as 
the starting point of wien2wannier run.
whenever I do a band calculation at the first, I will get a 
subdir_band.dat file  at the end and I can compare the band from 
wien2wannier and the one derived from wien2k calculation.



whenever I do not  do a band calculation (just do a scf calculation) I 
wont get subdir_band.dat at the end.
  Does wien2wannier need the subdir.spaghetti_ene  and also 
subdir.klist_band  files in order to build the subdir _band.dat file?


Best Regards
Sahraii


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[Wien] Is spaghetti_ene file necessary in order to do a wien2wannier calculation?

[Sahra Sahraii]

Dear wien2k developers and users,
I am doing wien2wannier calculations. I just want to know which kind of wien2k 
calculation should be done as the starting point of wien2wannier run.whenever I 
do a band calculation at the first, I will get a subdir_band.dat file  at the 
end and I can compare the band from wien2wannier and the one derived from 
wien2k calculation.


whenever I do not  do a band calculation (just do a scf calculation) I wont get 
subdir_band.dat at the end. Does wien2wannier need the subdir.spaghetti_ene  
and also subdir.klist_band  files in order to build the subdir _band.dat file?
Best RegardsSahraii
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Re: [Wien] Magnetocrystalline anisotropy

[Xavier Rocquefelte]

Dear Lyudmila

The fact we have a small angle with axes is expected (also observed 
experimentally). It is related to the monoclinic symmetry of the system 
which permits it. However, you gave me an idea that I will test now and 
comment soon ;)


Cheers

Xavier

Le 10/01/2018 à 10:40, Lyudmila a écrit :

10.01.2018 13:36, Lyudmila wrote:
I see in the FM calculation also a slightly non-symmetric curve, 
isn't it?


I meant the small angle with axes.


Best wishes
Lyudmila Dobysheva

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Re: [Wien] Magnetocrystalline anisotropy

[Lyudmila]

Dear Xavier,

Just to be sure: do you have 80 k-points in the shifted/unshifted kmesh 
= 5 4 4 ?
You have checked the convergence on the Rkmax (6,7), did you check it on 
the number of k-points?


I see in the FM calculation also a slightly non-symmetric curve, isn't 
it? Maybe the two calculations have the same problem after all?


Best wishes
Lyudmila Dobysheva


On 09/01/18 09:44, Xavier Rocquefelte wrote:
These calculations have been done using...kmesh = 5 4 4 and in P1 

symmetry.
09.01.2018 16:50, Xavier Rocquefelte wrote:
...it seems that the problem only appear in the case of AFM order 
calculation. I never had curious MAE for FM calculations.
However, as shown in the document the MAE of AFM1 order is not 
symmetric, which is not expected. In contrast the MAE for FM order is 
symmetric.

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