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
Search found 415 matches
- Fri Apr 28, 2023 5:00 pm
- Forum: Running the code
- Topic: Error in routine diropn (116): error opening ./BC.epmatwe1
- Replies: 1
- Views: 10946
- 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: 14320
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
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
- Mon Apr 17, 2023 3:53 pm
- Forum: Running the code
- Topic: Epw.x does not continue running
- Replies: 1
- Views: 11088
Re: Epw.x does not continue running
Dear tianna:
Could you provide us with all inputs and outputs for your calculations?
Sincerely,
H. Lee
Could you provide us with all inputs and outputs for your calculations?
Sincerely,
H. Lee
- Tue Apr 11, 2023 7:01 pm
- Forum: Electron-phonon
- Topic: Transition probability clarification
- Replies: 1
- Views: 39994
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
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
- Fri Apr 07, 2023 4:46 pm
- Forum: Running the code
- Topic: Regarding use of uspp for epw calculations
- Replies: 2
- Views: 12762
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
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
- Tue Apr 04, 2023 3:15 pm
- Forum: Running the code
- Topic: Running epw with specfun_pl
- Replies: 5
- Views: 21299
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
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
- Mon Apr 03, 2023 5:31 pm
- Forum: Running the code
- Topic: Running epw with specfun_pl
- Replies: 5
- Views: 21299
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 ...
- Thu Mar 30, 2023 4:32 pm
- Forum: Running the code
- Topic: phDOS and a2F not matching
- Replies: 17
- Views: 36149
Re: phDOS and a2F not matching
Dear simba2828:
Could you provide us with all relevant inputs and outputs?
Sincerely,
H. Lee
Could you provide us with all relevant inputs and outputs?
Sincerely,
H. Lee
- Thu Mar 30, 2023 4:30 pm
- Forum: General discussion
- Topic: Where can I find the manual for EPW5.1.0
- Replies: 1
- Views: 24585
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
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
- 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: 23435
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 ...