[Pw_forum] MoS2 - reproducing papers

[Vit]

Thank you very much for your efforts. It really was structure problem, but it was in one sign of cell axis. It should be -1.57500000.
I've spent full day thinking what it could be!
With best regards,
Koroteev Victor

> Vit wrote:
>> Dear Ngoc!
>> The structure you are giving is not the same. But it's not 2H-MoS2,
>> which is in paper. 2H-MoS2 looks like here
>> http://www.ems.psu.edu/~ryba/coursework/492W/MoS2.jpg  you can compare
>> it to mine. It's the same. I can send you cif file in case.
>>
> Using Xcryden and visualizing your input file, I see that they are
> different in periodic structure.
> Here, I send to you an example change, in which I reduced the cell's
> values a bit, and you can see the structure is closer to reference one
> in periodic structure.
> Of course, you should recalculate the cell's parameters to get better
> configurations. Anyway, I suggest to use supercell for this kind of
> structure.
>
> Good luck,
>
> Linh
>
>
>
>> Best regards,
>> Victor Koroteev
>>
>> On Fri, Apr 23, 2010 at 7:23 PM, Ngoc Linh Nguyen <nnlinh at sissa.it> wrote:
>>
>>> Vit wrote:
>>>
>>>> Dear, all!
>>>> I'm trying to reproduce MoS2 band structure from [1], but it seems to
>>>> be really different!
>>>> I've double checked all the input, but nothing helps. Could you please
>>>> point me where am I wrong?
>>>> Band file, reference band structure and my computations are attached.
>>>>
>>> By visualizing configuration, I find that your input file has a
>>> "strange" structure of MoS2.
>>> I search on google and find that the MoS2 structure is analogous
>>> graphene structure,
>>> see in http://www.tribology-abc.com/abc/solidlub.htm , but your model is
>>> not the same at al. It for sure induces a different band structure.
>>>
>>> Try checking it again .
>>>
>>> Good luck,
>>>
>>> Linh
>>>
>>>> With best regards,
>>>> Koroteev Victor
>>>> PhD student,
>>>> NIIC SB RAS
>>>>
>>>>
>>>> --
>>>>
>>>>
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>>> --
>>> -----------------------------------------------------
>>>  Nguyen Ngoc Linh, PhD Student
>>>  c/o:   SISSA & CNR-INFM Democritos,
>>>        via Beirut 2-4, 34014 Trieste (Italy)
>>>  email: nnlinh at sissa.it
>>>  phone: +39 04 03787 319
>>>  skype: ngoclinh84phys
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>>> "The physics is theoretical but the fun is real"
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