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
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 for the ELF calculation:
load rho.clmsum
load tau.clmsum
Dear Wien2K users and developers,
If I want to plot the first 10 KS valence orbitals of a system, what should I
do?
Are they automatically written in some of the output files?
I have seen there is lcore for the core states. Is there something similar for
plotting the valence ones?
Thank you
Thank you very much to all of you for the suggestions!
Best Regards
Marta
> -Original Message-
> From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf
> Of Víctor Luaña Cabal
> Sent: Wednesday, June 06, 2018 3:15 PM
> To: A Mailing list for WIEN2k users
> Cc: Victor
ersion 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
> >Subj
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 W
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
Dear Wien2K users and developers,
I am new of this code, and I am simulating a system with a rhombohedral cell.
I run the calculation in order to obtain charge density and Coulomb potential
3D plots (.xsf format), both using the case.inxsf script.
How do I chose for this system
CX, CY and CZ
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