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

[Ask Hjorth Larsen]

Dear Abhishek

So to be precise, those are not command line arguments
("--restartfile"), but Python keywords ("restartfile"), which explains
why no one knows about the former.  Anyway we are talking about
ordinary use of the g0w0 response class.  I shall have to leave it to
someone else though since I am not involved in that part.

Best regards
Ask

2016-06-26 17:59 GMT+02:00 abhishek khetan <askhetan at gmail.com>:
> Dear Ask and Jens,
>
> You're right, the is no word "restartfile" that in the source code from
> version 1.0.0. I had been following this tutorial page -
> https://wiki.fysik.dtu.dk/gpaw/tutorials/gw_tutorial/gw_tutorial.html , says
> there is a keyword called restartfile, which seems like it means one can
> restart gw calculations. Also, on this page -
> https://wiki.fysik.dtu.dk/gpaw/_modules/gpaw/response/g0w0.html  - the
> source code had the key word. I realise thsi is a feature of 1.1.0 and not
> 1.0.0. I will install the new version and then get back.
>
> Best
> Abhishek
>
>
>
> On Sat, Jun 25, 2016 at 4:03 PM, Ask Hjorth Larsen <asklarsen at gmail.com>
> wrote:
>>
>> 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
>
>
>
>
> --
> MfG,
> abhishek