Modeling of the SiC

Post here questions linked with issue while running the EPW code

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hlee
Posts: 415
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Modeling of the SiC

Post by hlee »

Dear Mishchenka Valery:

First, your computation order (scf>nscf>ph) is still wrong; please read and follow carefully the instructions in https://docs.epw-code.org/doc/SiC.html .
After the successful run, there should be the "save" directory which contains all necessary files for EPW calculation.
Second, as I said, after running pp.py, you should have the "save" directory; could you confirm that there is a "save" directory under the directory of /home/user/qe-6.7/bin/ ? If the save directory is in /home/user/qe-6.7/bin/ , you should change the line in SiC.epw.in like below:

(before)

Code: Select all

  dvscf_dir   = '/home/user/qe-6.7/EPW/bin/_ph0'
(after)

Code: Select all

  dvscf_dir   = '/home/user/qe-6.7/bin/save'
In summary, you should (1) run calculations in the correct order (please read carefully the tutorial in https://docs.epw-code.org/doc/SiC.html ) and (2) specify the position of the "save" directory in the input flag of dvscf_dir .

Sincerely,

H. Lee

mishchenka
Posts: 43
Joined: Wed Apr 07, 2021 8:38 pm
Affiliation: Ass

Re: Modeling of the SiC

Post by mishchenka »

Dear H. Lee,

Thank you for your help and response to the letter of June 20, 2021.I was able to do all the modeling that is associated with the test case for the SiC material. At this time, the structure and some features of the simulation using the EPW program have become clear. I will try to use the results obtained in the future to simulate modified graphene. Therefore, I return to the Modeling of the graphene page, which I used earlier.

Best regards,
Mishchenka Valery.

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