Search found 415 matches

by hlee
Fri Apr 28, 2023 5:00 pm
Forum: Running the code
Topic: Error in routine diropn (116): error opening ./BC.epmatwe1
Replies: 1
Views: 8153

Re: Error in routine diropn (116): error opening ./BC.epmatwe1

Dear hou:

Your error indicates that there are issues with opening the file.
Could you show us the full input and output of EPW?
In addition, could you show us the full list of files and directories under the current working directory?

Sincerely,

H. Lee
by hlee
Fri Apr 28, 2023 4:55 pm
Forum: Running the code
Topic: Error in routine efermig (1): internal error, cannot bracket Ef
Replies: 3
Views: 10098

Re: Error in routine efermig (1): internal error, cannot bracket Ef

Dear yq_zhao:

I think your error tells us that there are some problems with Wannierization.
Could you show us the full outputs of *.wout and epw.out?

Sincerely,

H. Lee
by hlee
Mon Apr 17, 2023 3:53 pm
Forum: Running the code
Topic: Epw.x does not continue running
Replies: 1
Views: 8146

Re: Epw.x does not continue running

Dear tianna:

Could you provide us with all inputs and outputs for your calculations?

Sincerely,

H. Lee
by hlee
Tue Apr 11, 2023 7:01 pm
Forum: Electron-phonon
Topic: Transition probability clarification
Replies: 1
Views: 23917

Re: Transition probability clarification

Dear Vahid Askarpour:

I think the expression used in transport.f90 is correct.
You can check other literatures, for instance, Eq. (170) of the paper at https://journals.aps.org/rmp/pdf/10.110 ... .89.015003 .

Sincerely,

H. Lee
by hlee
Fri Apr 07, 2023 4:46 pm
Forum: Running the code
Topic: Regarding use of uspp for epw calculations
Replies: 2
Views: 9132

Re: Regarding use of uspp for epw calculations

Dear Vineet Pandey:

I would like to suggest you NOT to use ultrasoft pseudopotentials with EPW since there is an issue with breaking the symmetry relation which should generally hold.
Until it is fixed, you have to use norm-conserving pseudopotentials with EPW.

Sincerely,

H. Lee
by hlee
Tue Apr 04, 2023 3:15 pm
Forum: Running the code
Topic: Running epw with specfun_pl
Replies: 5
Views: 15188

Re: Running epw with specfun_pl

Dear Byoungki Choi:

Could you provide me with the full output of EPW?
Also I would like to see your updated input of EPW again.

Sincerely,

H. Lee
by hlee
Mon Apr 03, 2023 5:31 pm
Forum: Running the code
Topic: Running epw with specfun_pl
Replies: 5
Views: 15188

Re: Running epw with specfun_pl

Dear Byoungki Choi: As you can see from the the following lines ( https://gitlab.com/QEF/q-e/-/blob/develop/EPW/src/ephwann_shuffle.f90#L1611 https://gitlab.com/QEF/q-e/-/blob/develop/EPW/src/ephwann_shuffle.f90#L1615 ), you need to set the input flag of vme to 'dipole' to enable the calculation of ...
by hlee
Thu Mar 30, 2023 4:32 pm
Forum: Running the code
Topic: phDOS and a2F not matching
Replies: 17
Views: 24133

Re: phDOS and a2F not matching

Dear simba2828:

Could you provide us with all relevant inputs and outputs?

Sincerely,

H. Lee
by hlee
Thu Mar 30, 2023 4:30 pm
Forum: General discussion
Topic: Where can I find the manual for EPW5.1.0
Replies: 1
Views: 19685

Re: Where can I find the manual for EPW5.1.0

Dear zengyujia:

EPW v5.1.0 was released four years ago and currently, the manual for EPW v5.1.0 is not available.
Basically, we recommend users to use the most recent version of EPW since bug fixes and new functionalities are added to it.

Sincerely,

H. Lee
by hlee
Tue Mar 21, 2023 2:14 pm
Forum: Running the code
Topic: Issues running epw.x to calculate the electro-phonon coupling
Replies: 12
Views: 15243

Re: Issues running epw.x to calculate the electro-phonon coupling

Dear yq_zhao: In addition, I would like to ask you to use the most recent version of QE & EPW, for instance, QE v7.1 with EPW v5.5 which can be downloaded at https://gitlab.com/QEF/q-e/-/releases . PS) If you don't explicitly specify starting_magnetization, starting_magnetization is 0 in default, le...