[Pw_forum] MoS2 band

[ashkan shekaari]

Dear Thomas,
Thank you so much for doing me the favor.

•••••••••••••••••••••••••••••••••••••••
Best regards,
Ashkan Shekaari
•••••••••••••••••••••••••••••••••••••••
On Mar 15, 2016 8:25 PM, "Thomas Brumme" <thomas.brumme at mpsd.mpg.de> wrote:

> Dear Ashkan,
>
> using the k-path selection tool of XCrysDen I get the coordinates:
>
> 0.000000  0.000000  0.000000  Gamma
> 0.500000  0.000000  0.000000  M
> 0.666666 -0.333333  0.000000  K
> 0.000000  0.000000  0.000000  Gamma
>
> so a possible input for QE could be:
>
> K_POINTS crystal_b
> 4
>  0.000000  0.000000  0.000000  50
>  0.500000  0.000000  0.000000  37
>  0.666666 -0.333333  0.000000  75
>  0.000000  0.000000  0.000000  1
>
> Regards
>
> Thomas
>
>
> On 03/15/2016 05:43 PM, ashkan shekaari wrote:
>
> Dear Thomas,
> Could you please tell me what is the true kpoint list on the path gamma K
> M gamma?
> I mean the coordinates of the points gamma, K, and M inn BZ.
>
> •••••••••••••••••••••••••••••••••••••••
> Best regards,
> Ashkan Shekaari
> •••••••••••••••••••••••••••••••••••••••
> On Mar 15, 2016 1:48 PM, "Thomas Brumme" <thomas.brumme at mpsd.mpg.de>
> wrote:
>
>> Dear Ashkan,
>>
>> Have you checked that you use the right k-point list in the band
>> structure calculation?
>> The K point seems to be wrong... The input file for the scf calculation
>> seems to be
>> correct even if you could probably use a smaller cutoff, which you
>> however need to check.
>>
>> Regards
>>
>> Thomas
>>
>> P.S.: Please add your affiliation.
>>
>> On 03/15/2016 07:09 AM, ashkan shekaari wrote:
>>
>> Dear all,
>>
>> I was trying to calculate the band structure of monolayer MoS2 according
>> to the input file below. Although the resulted band structure had a band
>> gap of about 1.9 eV, it didn't illustrate a direct type band gap at K
>> high symmetry point in Brillouin zone. I was wondering if something is
>> wrong with the input file?
>>
>> --
>> Thanks in advance,
>> Ashkan Shekaari
>>
>>
>>
>> _______________________________________________
>> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>>
>>
>> --
>> Dr. rer. nat. Thomas Brumme
>> Max Planck Institute for the Structure and Dynamics of Matter
>> Luruper Chaussee 149
>> 22761 Hamburg
>>
>> Tel:  +49 (0)40 8998 6557
>>
>> email: Thomas.Brumme at mpsd.mpg.de
>>
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
> _______________________________________________
> Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum
>
>
> --
> Dr. rer. nat. Thomas Brumme
> Max Planck Institute for the Structure and Dynamics of Matter
> Luruper Chaussee 149
> 22761 Hamburg
>
> Tel:  +49 (0)40 8998 6557
>
> email: Thomas.Brumme at mpsd.mpg.de
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160315/64601a8a/attachment.html>