Modeling of the SiC

[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]

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.