Dear all,
I'm using QE to plot the layer-averaged potential for hematite (Fe2O3) surface
slabs. I did scf (pw.x) first, then got the potential (pp.x), and finally tried
to make layer-averaged potential (average.x) along surface normal. The first 2
steps were successful and finished in ~10
The last time report I quoted is with Hubbard U and this in fact what I
typically find in PWscf relaxation calculation.
I will send you the two output files offline. Thank you very much for your help!
Regards,
Mostafa
MIT
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On Tuesday, September 22, 2015 10:42:13 AM Tiana Davide wrote:
>
> is the principle correct or it should be done in another way?
Yes, but as the calculation is becoming slower with more CPU it means that
communication is becoming too expensive. You have to check at the end of the
output file
Dear Bipul,
you are not actually doing a vc-relax calculation, because in your input
calculation=relax. However, this is exactly what I would do, at least to start
(for example, for a vc-relax calculation I guess that pw.x will try also to
optimise the cell size along the z direction, where
Dear Lorenzo and Paolo
Sorry if I was not clear.
I didn't know about the only hybrid calculation. This means my test is useless.
Since I will use on hybrid I would like to check if my approach is correct of
it I am doing something wrong.
What I was trying to say is that I run a gamma point
Dear Pwscf users,
I want to study the Si 001 surface reconstruction. I am sending the input
of 2x1 Si (001) surface. I used 16 Ang Vaccuum between the slabs along
z-direction. I am using calculation = 'relax'. In the literature i find
that 2x1 reconstruction for Si (001) surface is there. But with
