For GaP with these RMTs, an increase of GMAX or IFFT has no effect.
On Friday 2018-06-29 18:25, Laurence Marks wrote:
Date: Fri, 29 Jun 2018 18:25:45
From: Laurence Marks
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] scan xc functional
i, 29 Jun 2018 16:06:20
> >From: sandeep arora
> >Reply-To: A Mailing list for WIEN2k users at>
> >To: wien@zeus.theochem.tuwien.ac.at
> >Subject: Re: [Wien] scan xc functional
> >
> >Yes i have checked convergence w.r.t. rkmax and kmesh. The new sphere
> r
From: sandeep arora
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] scan xc functional
Yes i have checked convergence w.r.t. rkmax and kmesh. The new sphere radii
are Ga 2.11 and 2.09.
sandeep
From: t...@theochem.tuwien.ac.at
Sent:Fri, 29 Jun
Yes i have checked convergence w.r.t. rkmax and kmesh. The new sphere radii are
Ga 2.11 and 2.09.
sandeep
From: t...@theochem.tuwien.ac.at
Sent:Fri, 29 Jun 2018 18:43:37 +0530
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] scan xc functional
What new
] scan xc functional
Prof Victor and Tran
Thanks for your valuable suggestions.i got the solution, with a proper
sphere radii.
Sandeep
From: t...@theochem.tuwien.ac.at
Sent:Fri, 29 Jun 2018 12:37:53 +0530
To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at
Subject: Re: [Wien] scan xc
t; <wien@zeus.theochem.tuwien.ac.at>
> >To: wien@zeus.theochem.tuwien.ac.at
> >Subject: [Wien] scan xc functional
> >
> >Dear wien2k users
> >I want to use scan exchange correlation for optimization of binary
> >semiconductors(GaP).But the lattice
* sandeep arora [2018-06-29 09:29:52 +]:
>
> Dear Prof Victor
> My problem is to calculate the band gap at optimized lattice
> constant using SCAN functional.
> > May I suggest you to elaborate a 2D grid or even a multidimensional
> grid...
> I'll try first to perform
Dear Prof Victor
My problem is to calculate the band gap at optimized lattice
constant using SCAN functional.
> May I suggest you to elaborate a 2D grid or even a multidimensional grid...
I'll try first to perform geometry optimization for different rmt's,ifft
factors in ad
* sandeep arora [2018-06-29 06:44:48 +]:
> Dear wien2k users
> I want to use scan exchange correlation for optimization of binary
> semiconductors(GaP).But the lattice constant varies with Rkmax at third
> decimal place even on increasing rkmax up to 11 and increasing ifft
> enhancement fac
WIEN2k users
>To: wien@zeus.theochem.tuwien.ac.at
>Subject: [Wien] scan xc functional
>
>Dear wien2k users
>I want to use scan exchange correlation for optimization of binary
>semiconductors(GaP).But the lattice constant varies with Rkmax at third
>decimal place even
Hi,
what is the radius of the Ga and P spheres?
FT
On Friday 2018-06-29 08:44, sandeep arora wrote:
Date: Fri, 29 Jun 2018 08:44:48
From: sandeep arora
Reply-To: A Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at
Subject: [Wien] scan xc functional
Dear wien2k users
I want
Dear wien2k users
I want to use scan exchange correlation for optimization of binary
semiconductors(GaP).But the lattice constant varies with Rkmax at third decimal
place even on increasing rkmax up to 11 and increasing ifft enhancement factor
up to 4 in case.in0.although the E-V graph is smooth
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