[gpaw-users] A very simple gpaw query on restating G0W0

[Ask Hjorth Larsen]

Dear Abhishek (CC gpaw-users)

I cannot see that there is any script in GPAW which has a --restartfile option.

There's a script which has a --files option:

askhl at jormungandr:~/src/gpaw$ find -name "*.py" | xargs grep -e --files
./gpaw/lcao/analyse_basis.py:    parser.add_option('-f', '--files',
action='store_true',

But not --restartfile:
askhl at jormungandr:~/src/gpaw$ find -name "*.py" | xargs grep -e --restartfile
askhl at jormungandr:~/src/gpaw$

Best regards
Ask

2016-06-24 18:10 GMT+02:00 abhishek khetan <askhetan at gmail.com>:
> Dear Jens and Ask
>
> sorry for a personal email, I needed to ask you directly as I wasn't getting
> any reply from the forum. I have a very simple query about restarting g0w0
> calculations. I want to know the correct way to use the "restartfile"
> keyword in the g0w0 calculator. My calculations stopped after 24 hrs and I
> couldn't calculate all the response functions because of the time limit on
> the cluster. In the first run, which ended incomplete because of time
> shortage, I had used:
>
> --filename='gw_spin_files'
>
> and in the restart run I tried
>
> --filename='gw_spin_files_2'
> --restartfile='gw_spin_files'
>
>
> But the rerun crashed giving the error:
>
> rank=01 L0: Traceback (most recent call last):
> rank=01 L1:   File "g0w0.py", line 15, in <module>
> rank=01 L2:     savepckl=True)
> rank=01 L3: TypeError: __init__() got an unexpected keyword argument
> 'restartfile'
> rank=04 L0: Traceback (most recent call last):
>
> I want to know what is the correct way to use this feature in the g0w0
> method. I am just feeding in what the method writes in the first
> (incomplete) run. Could you please explain what mistake I might be making?
> Or is it not possible to restart g0w0 calculations this way ?
>
> Im using gpaw version 1.0.0, which seems to have this keyword included. I've
> already posted for this but did not get any reply, Any help is appreciated.
>
>
> Thanks and best regards
> Abhishek