MoS2 calculation

Jacopo Simoni

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Jun 6, 2021, 12:59:49 AM6/6/21

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Dear GW users,

can anybody clarify why for the calculation of MoS2 in the tutorial

https://github.com/BerkeleyGW/BerkeleyGW-examples/tree/master/DFT/MoS2_SOC/ESPRESSO

in 06wfn_fi folder the file pw2bgw.inp uses a 24x24x1 k grid while the grid generated with kgrid.x is 36x36x1, in addition the shift used is not the same.

Is there any reason for this ?

Thanks, Jacopo Simoni

Meng Wu

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Jun 6, 2021, 1:04:00 AM6/6/21

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Hi Jacopo,

Thank you for pointing it out. I am sorry that it is a typo... But it won't affect the results of BSE calculations.

We will fix this typo ASAP.

Best!

Meng

Jacopo Simoni

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Jun 6, 2021, 1:05:59 AM6/6/21

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Ok. Notice also that in the kgrid folder the WFNq.in file is missing

Meng Wu

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Jun 6, 2021, 1:09:42 AM6/6/21

to BerkeleyGW Help, sim...@tcd.ie, Meng Wu

Well, this is not a typo.

Since we use the subsampling technique in this example, there is no WFNq.in in the kgrid folder. We will generate the kpoint files within 02-wfn.