nday 2017-08-07 13:57, Wien2k User wrote:
>
> Date: Mon, 7 Aug 2017 13:57:45
>> From: Wien2k User
>> Reply-To: A Mailing list for WIEN2k users > at>
>> To: A Mailing list for WIEN2k users
>> Cc: Victor Luaña
>> Subject: Re: [Wien] Gap calculated with
Reply-To: A Mailing list for WIEN2k users
To: A Mailing list for WIEN2k users
Cc: Victor Luaña
Subject: Re: [Wien] Gap calculated with GGA+U, mBJ and HF
Thank you Dr.Víctor Luaña and Dr Karel Vyborny
My problem is that I found two results that give different electronic behavior
Depending on
Thank you Dr.Víctor Luaña and Dr Karel Vyborny
My problem is that I found two results that give different electronic
behavior
Depending on Dr. Fabien Tran response, HF overestimate the gap.
And I think GW, GGA+U and mBJ potential are better adapt to estimate the
gap and I think their results fo
On Mon, Aug 07, 2017 at 11:02:19AM +0200, Wien2k User wrote:
> But for my problem is what I have to say that the material is semimetalic
> since this result is obtained with GW, GGA+U and mBJ?.
> Or I have to present all the results even those obtained by HF and I would
> say that the calculations
In my opinion, you can't say that. Some authors would do this but I don't
think this is a good scientific practice. You can present results of all
four calculations of course, but then it is just to say that regarding the
size of the gap ("positive or negative") the results are inconclusive. It
thank you for your answers
But for my problem is what I have to say that the material is semimetalic
since this result is obtained with GW, GGA+U and mBJ?.
Or I have to present all the results even those obtained by HF and I would
say that the calculations gave different results pending confirmati
On Mon, Aug 07, 2017 at 01:32:04AM +0200, Wien2k User wrote:
> I calculated the gap of a material whose experimental value is unknown.
>
> With GGA+U, mBJ potential and GW, I found that this material is semimetal
> (a slight band overlap) but with HF i found it to be semiconductor of very
> small
: [Wien] Gap calculated with GGA+U, mBJ and HF
Dear Wien2k users;
I calculated the gap of a material whose experimental value is unknown.
With GGA+U, mBJ potential and GW, I found that this material is semimetal (a
slight band overlap) but with HF i found it to be semiconductor of very small
gap
Dear Wien2k users;
I calculated the gap of a material whose experimental value is unknown.
With GGA+U, mBJ potential and GW, I found that this material is semimetal
(a slight band overlap) but with HF i found it to be semiconductor of very
small gap.
How can I know what is the real nature of the
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