[Pw_forum] MoS2 band

[Thomas Brumme]

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 
> <mailto: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
>>
>>
>>
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>
>     -- 
>     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 <mailto:Thomas.Brumme at mpsd.mpg.de>
>
>
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-- 
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

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