[gpaw-users] restarting g0w0 in gpaw version 1.1.0

[abhishek khetan]

As it seems from the source code, the restartfile option does both things.
It creates and reads from the *vxc.npy and *exx.npy.
It seems to work now. Just have to make sure that restartfile and filename
are same in all runs.




On Thu, Jun 30, 2016 at 4:57 PM, abhishek khetan <askhetan at gmail.com> wrote:

> Dear gpaw-developers,
>
> I installed the newest version of gpaw 1.1.0 which has the restart option
> in the g0w0 method. I used the code in the following way:
> ---------------------------------------------------------------------------
> 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,
>     restartfile='G0W0_SPIN_AFM_old',
>     filename='G0W0_SPIN_AFM_new',
>     ppa=True,
>     savepckl=True)
> result = gw.calculate()
>
> -----------------------------------------------------------------------------
>
> I want to understand what is the right way to use the restartfile option
> in the g0w0 routine because on running this calculation, the response
> functions in the G0W0_SPIN_AFM_new.w.txt are calculated for all the kpoints
> again and nothing from the old file (G0W0_SPIN_AFM_old) is borrowed.
> Looking at the source code, it seems that one must insert a setting such
> that one is able to use "dump.pickle" for the data to be saved by creating
> a restartfile in the first place. I was under the impression that this is
> the default behaviour.
>
> Does the 'restartfile' option actually write data, or uses data from a
> previous file, or both ?
>
> It would be nice if you can please clarify how to use this option to
> restart the calculations.
>
> Thanks
>
> --
> MfG,
> abhishek
>



-- 
MfG,
abhishek
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