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

[abhishek khetan]

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
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