6-11 14:48, Laurence Marks wrote:
Date: Mon, 11 Jun 2018 14:48:30
From: Laurence Marks
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
Meta GGA's have been in Wien2k for I think at least a decade.
What exactly are you trying to do? I
Meta GGA's have been in Wien2k for I think at least a decade.
What exactly are you trying to do? If you want to see sections of the
kinetic energy density then, by hand, you can use lapw5 for real space and
(probably) lapw3 for reciprocal space. You will need to look in the UG and
ensure that you
At
https://github.com/aoterodelaroza/critic2/blob/master/doc/user-guide.txt,
there is:
* meta-GGA: xc(rho,grad,lapl,tau,idx)
where rho is the electron density expression, grad is its gradient, lapl
is its Laplacian and tau is the kinetic energy density
In the WIEN2k 17.1 usersguide, there
n-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of Víctor Luaña Cabal
> Sent: Monday, June 11, 2018 12:48 PM
> To: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Subject: Re: [Wien] ELF calculation
>
> * Bon, Marta [2018-06-11 10:09:37 +]:
> > If I have understood correctly, critic2 us
* Bon, Marta [2018-06-11 10:09:37 +]:
> If I have understood correctly, critic2 uses tau.clmsum (obviously, kinetic
> energy density).
>
> Is there anyone that can tell me how to print this quantity out? (Wien2K v.
> 13.1 PBE+U calculation).
>
> This is the section in the Critic2 manual
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
> Víctor Luaña Cabal [vic...@fluor.quimica.uniovi.es]
> Gesendet: Mittwoch, 6. Juni 2018 15:15
> An: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Betreff: Re: [
__
> Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Víctor
> Luaña Cabal [vic...@fluor.quimica.uniovi.es]
> Gesendet: Mittwoch, 6. Juni 2018 15:15
> An: A Mailing list for WIEN2k users
> Cc: Victor Luaña
> Betreff: Re: [Wien] ELF calculati
i-mainz.de]
Gesendet: Mittwoch, 6. Juni 2018 19:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] ELF calculation
Dear Victor,
just for curiosity, is there any example how to calculate the ELF with Critic2
from Wien2k data (which ? and how to produce them ?)
(I never tried and thus neve
iling list for WIEN2k users
Cc: Victor Luaña
Betreff: Re: [Wien] ELF calculation
* t...@theochem.tuwien.ac.at [2018-06-06 14:11:22
+0200]:
> 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
rs
> Cc: Victor Luaña
> Subject: Re: [Wien] ELF calculation
>
> * t...@theochem.tuwien.ac.at [2018-06-06
> 14:11:22 +0200]:
> > It seems that ELF was not yet implemented in WIEN2k 13.1.
> > As suggested by Victor, critic2 is probably a better choice.
> > In additi
* t...@theochem.tuwien.ac.at [2018-06-06 14:11:22
+0200]:
> 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
, Marta wrote:
Date: Wed, 6 Jun 2018 11:58:40
From: "Bon, Marta"
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
13.1
-Original Message-
From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On B
* Bon, Marta [2018-06-06 09:12:47 +]:
> 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
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 v
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"
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] ELF calculation
Thank you very much fo
> -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
, Marta wrote:
Date: Wed, 6 Jun 2018 11:12:47
From: "Bon, Marta"
Reply-To: A Mailing list for WIEN2k users
To: "wien@zeus.theochem.tuwien.ac.at"
Subject: [Wien] ELF calculation
Dear Wien2k users and developers,
I would like to calculate the electron localization function
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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