Search found 8 matches
- Thu Mar 25, 2021 7:31 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: getwfq_filepath ignored by optdriver=7 in Abinit and other issue with eph_task = -2 [SOLVED]
- Replies: 3
- Views: 12556
Re: getwfq_filepath ignored by optdriver=7 in Abinit and other issue with eph_task = -2 [SOLVED]
First of all .. wow. Thanks for such an incredibly thorough response. You answered all of my questions and more and I'm sure this info will be useful for other curious users of Abinit. Thanks for reporting the problem and fixing the bug. I am glad I got to help, even for something minor. I will try ...
- Tue Mar 23, 2021 10:36 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: getwfq_filepath ignored by optdriver=7 in Abinit and other issue with eph_task = -2 [SOLVED]
- Replies: 3
- Views: 12556
Re: getwfq_filepath ignored by optdriver=7 in Abinit and other issue with eph_task = -2 [SOLVED]
To anyone who is interested: the first thing was 100% a bug. The problem was in m_eph_driver.F90. The variable 'use_wfq' did not check if getwfq_filepath was defined (it only checked getwfq and irdwfq), so it overwrote the input option to the WFK even if getwfq_filepath was in the input file. I fix...
- Sun Mar 21, 2021 6:57 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: getwfq_filepath ignored by optdriver=7 in Abinit and other issue with eph_task = -2 [SOLVED]
- Replies: 3
- Views: 12556
getwfq_filepath ignored by optdriver=7 in Abinit and other issue with eph_task = -2 [SOLVED]
Hello Abifriends, I asked a stupid question a few days ago that, after some thinking, I deleted. Sorry about that. Now I have what is a different but maybe still stupid question. Also, I have a report on what is probably a bug. I am using v9.4.0 The bug: If I want to read a WFQ file with optdriver=7...
- Tue Aug 25, 2020 5:58 pm
- Forum: Response calculations
- Topic: In repfn calculation, istwfk is supposed to be 1 [SOLVED]
- Replies: 5
- Views: 13329
Re: In repfn calculation, istwfk is supposed to be 1 [SOLVED]
Hi Eric,
I removed autoparal and it solved my problem. I considered this satisfactory and didn't bother setting istwfk.
For troubleshooting purposes, would you like me to try this?
Thanks again,
Ty
I removed autoparal and it solved my problem. I considered this satisfactory and didn't bother setting istwfk.
For troubleshooting purposes, would you like me to try this?
Thanks again,
Ty
- Wed Aug 12, 2020 5:09 pm
- Forum: Response calculations
- Topic: In repfn calculation, istwfk is supposed to be 1 [SOLVED]
- Replies: 5
- Views: 13329
Re: In repfn calculation, istwfk is supposed to be 1 [SOLVED]
Hi Eric, Thanks again for the reply! I removed autoparal and it runs without crashing (so far, it is still running). nsppol, etc. had no effect. Apparently the problem occurred during the nscf (k+q) step with autoparal present. I should have noticed and mentioned that istwfk in the .abo file was cor...
- Wed Aug 12, 2020 3:37 pm
- Forum: Response calculations
- Topic: repfn calculation crashes because ngfftdg doesnt match [SOLVED]
- Replies: 2
- Views: 11130
Re: repfn calculation crashes because ngfftdg doesnt match [SOLVED]
Hi Eric,
Thanks a lot for the reply!
There is no relaxation in the ground state calculation, and the cell parameters are identical in all runs (gs and all pert). Enforcing ngfft and ngfftdg works, thanks a lot.
Ty
Thanks a lot for the reply!
There is no relaxation in the ground state calculation, and the cell parameters are identical in all runs (gs and all pert). Enforcing ngfft and ngfftdg works, thanks a lot.
Ty
- Mon Aug 10, 2020 10:07 pm
- Forum: Response calculations
- Topic: In repfn calculation, istwfk is supposed to be 1 [SOLVED]
- Replies: 5
- Views: 13329
In repfn calculation, istwfk is supposed to be 1 [SOLVED]
Hi Abinit users, I am using Abinit 9.0.4. (I created another post a few minutes ago for a similar calculation, but I believe that problem is unrelated to this one. I am not double posting to get my problem seen! Sorry if these two issues are related!) While trying to do a response function calculati...
- Mon Aug 10, 2020 9:00 pm
- Forum: Response calculations
- Topic: repfn calculation crashes because ngfftdg doesnt match [SOLVED]
- Replies: 2
- Views: 11130
repfn calculation crashes because ngfftdg doesnt match [SOLVED]
Hi Abinit users, I am doing some phonon calculations with version 9.0.4 and have been running into a problem regarding ngfftdg. Here is a short summary: First, I do a ground state calculation to generate wavefunction and density files. Then, I do an nscf calculation with iscf = -2 and nqpt = 1 at th...