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

[abhishek khetan]

Dear Ask,

I used it in the g0w0 class as:
------------------------------------------------------------------------------------------------------
import numpy as np
from gpaw.response.g0w0 import G0W0

gw = G0W0(
    calc='../PW_SPIN_AFM.gpw',
    nbands=300,
    bands=(0,81),
    ecut=50.0,
    filename='G0W0_SPIN_AFM_2nd',
    restartfile='G0W0_SPIN_AFM',
    ppa=True,
    savepckl=True)


result = gw.calculate()
------------------------------------------------------------------------------------------------------

Where G0W0_SPIN_AFM was used for "filename" in the first incomplete run. I
made a guess that this would probably be the correct usage, but may be
someone else who write the response function codes can clarify it a bit
better ?

Best
Abhishek




On Sun, Jun 26, 2016 at 6:16 PM, Ask Hjorth Larsen <asklarsen at gmail.com>
wrote:

> 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
>



-- 
MfG,
abhishek
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