It seems that ELF was not yet implemented in WIEN2k 13.1.
As suggested by Victor, critic2 is probably a better choice.
In addition, the plotting of the ELF function (calculated in
lapw0) shows really huge discontinuities at the atomic spheres
boundaries.
On Wednesday 2018-06-06 11:58, Bon, Marta wrote:
Date: Wed, 6 Jun 2018 11:58:40
From: "Bon, Marta" <marta....@empa.ch>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] ELF calculation
13.1
-----Original Message-----
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
Of t...@theochem.tuwien.ac.at
Sent: Wednesday, June 06, 2018 11:56 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
Which version of WIEN2k are you using?
On Wednesday 2018-06-06 11:52, Bon, Marta wrote:
Date: Wed, 6 Jun 2018 11:52:43
From: "Bon, Marta" <marta....@empa.ch>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] ELF calculation
Thank you very much for the fast answer.
Just for my curiosity (and for my future projects):
If I want to plot the ELF after a PBE calculation, what is the corresponding
case.in0 file to prepare?
It' s not clear to me which option I should select for the indxc.
Thank you again
Marta
-----Original Message-----
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On
Behalf
Of t...@theochem.tuwien.ac.at
Sent: Wednesday, June 06, 2018 11:41 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
Hi,
No it is not possible. The calculation of ELF (in lapw0) should in
principle be done only after a PBE calculation. If another functional
(e.g., PBE+U) is used, then ELF will be incorrectly calculated (but
it is difficult to say how wrong it will be).
FT
On Wednesday 2018-06-06 11:12, Bon, Marta wrote:
Date: Wed, 6 Jun 2018 11:12:47
From: "Bon, Marta" <marta....@empa.ch>
Reply-To: A Mailing list for WIEN2k users
<wien@zeus.theochem.tuwien.ac.at>
To: "wien@zeus.theochem.tuwien.ac.at"
<wien@zeus.theochem.tuwien.ac.at>
Subject: [Wien] ELF calculation
Dear Wien2k users and developers,
I would like to calculate the electron localization function (ELF),
after having performed a PBE+U calculation with Wien2k.
Is it possible (with lapw0)?
If yes, can someone show me the case.in0 file for that?
Thank you very much
Marta
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