Thank you very much Prof Mark. I run SP calculation and waiting for result.
Regards
Bhamu
On Sat, Dec 27, 2014 at 12:08 AM, Laurence Marks
wrote:
> One comment: why are they "good"? Just because they are similar to what
> someone else has published does not mean much.
>
> If the energy with sp
One comment: why are they "good"? Just because they are similar to what
someone else has published does not mean much.
If the energy with spin polarization is lower (everything else the same)
that is meaningful.
___
Professor Laurence Marks
Department of Materials Science
Thank you very much Prof Tran, I got good results with LSDA.
On Fri, Dec 26, 2014 at 3:58 PM, wrote:
> You have to check in literature what is said about magnetism.
>
>
> On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:
>
> One more query: I have not tried to compute spin polarised calculations
>
You have to check in literature what is said about magnetism.
On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:
One more query: I have not tried to compute spin polarised calculations as Cu
is in this material. Is this may cause problem?
On Fri, Dec 26, 2014 at 3:25 PM, wrote:
Have you al
One more query: I have not tried to compute spin polarised calculations as
Cu is in this material. Is this may cause problem?
On Fri, Dec 26, 2014 at 3:25 PM, wrote:
> Have you also tried LDA yourself? Maybe only LDA gives CBM at GAMMA.
> You also need to make sure that the geometrical structu
I have tried with LDA but problem remained same. Now I asked geometrical
inputs from the author of this paper.
Thank you Prof Tran.
regards
Bhamu
On Fri, Dec 26, 2014 at 3:25 PM, wrote:
> Have you also tried LDA yourself? Maybe only LDA gives CBM at GAMMA.
> You also need to make sure that
Have you also tried LDA yourself? Maybe only LDA gives CBM at GAMMA.
You also need to make sure that the geometrical structure that you use is
the same as in this paper.
On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:
They have used plane wave pseudopotintial method basd on LDA calculation. Here
They have used plane wave pseudopotintial method basd on LDA calculation.
Here is the link of the paper
http://www.sciencedirect.com/science/article/pii/S0375960114004800
regards
*Bhamu*
On Fri, Dec 26, 2014 at 2:58 PM, wasim raja Mondal
wrote:
> Prof Tran wanted to know which technique they
Prof Tran wanted to know which technique they used like GW or hybrid
functional or GGA?
On Fri, Dec 26, 2014 at 2:45 PM, Dr. K. C. Bhamu
wrote:
> Thank you Prof Tran
> I mean by literature as theoretical calculations. I have few papers in
> which results are produced using CASTEP and KANSAI-99 c
Thank you Prof Tran
I mean by literature as theoretical calculations. I have few papers in
which results are produced using CASTEP and KANSAI-99 codes.
*Dr. K. C. Bhamu(Dr. D. S.
Kothari Postdoc Fellow)Thin Films & Membrane Science Lab.Departm
Hi,
What do you mean by "literature"? Experimental result?
Maybe only the more sophisticated (and much more expensive) methods like
hybrid functionals or GW can reproduce the correct position of the CBM.
F. Tran
On Fri, 26 Dec 2014, Dr. K. C. Bhamu wrote:
Dear Wien2k users
I have tried to com
Dear Wien2k users
I have tried to compute mbj band structure of 2H-ABO2 type semiconductors
using latest version of Wien2k. I got that the VBM is same as reported in
literature but CBM is at M zone boundary while in literature it is at
Gamma. How I can overcome this uncertain situation? I also trie
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