[Wien] CBM problem in 2H-ABO2 type semiconductors

[Dr. K. C. Bhamu]

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 <L-marks at northwestern.edu>
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 spin polarization is lower (everything else the same)
> that is meaningful.
>
> ___________________________
> Professor Laurence Marks
> Department of Materials Science and Engineering
> Northwestern University
> www.numis.northwestern.edu
> MURI4D.numis.northwestern.edu
> Co-Editor, Acta Cryst A
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought"
> Albert Szent-Gyorgi
> On Dec 26, 2014 12:35 PM, "Dr. K. C. Bhamu" <kcbhamu85 at gmail.com> wrote:
>
>>  Thank you very much Prof Tran, I got good results with LSDA.
>>
>>
>>
>>
>> On Fri, Dec 26, 2014 at 3:58 PM, <tran at theochem.tuwien.ac.at> 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
>>>> as Cu is in this material. Is this may cause problem?
>>>>
>>>>
>>>>
>>>> On Fri, Dec 26, 2014 at 3:25 PM, <tran at theochem.tuwien.ac.at> wrote:
>>>>       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 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 <
>>>> wasimr.mondal at gmail.com> wrote:
>>>>                   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 <
>>>> kcbhamu85 at gmail.com> 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 codes.
>>>>
>>>>
>>>>
>>>>
>>>>             On Fri, Dec 26, 2014 at 2:21 PM, <
>>>> tran at theochem.tuwien.ac.at> wrote:
>>>>                   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 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 tried with other
>>>>                         calculations like GGA, GGA-PBE, PBE-Sol but
>>>> result is same.
>>>>                         Any suggestions will be highly appreciated.
>>>>
>>>>                         regards
>>>>
>>>>                         Bhamu
>>>>
>>>>
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