prof. thank you for your kind reply
--
*Best regards,*
*Rajkamal.A.*
*Research Scholar,(SRM UNIV).*
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Hi Ari,
yes, you can plot Vhartree or Vhartree_xc as they flattens out in the
vacuum -
first should be shorter ranged (see Caspar Fall PhD thesis).
If you have a slab geometry, you can do a planar average in the directions
parallel to the slab.
Indeed, make sure it is flat - trickier if you
Hi Evan,
regarding your question below, various times I had to extract the
potential with the same parameters for pp.x
AFAIK the units used in that case are ATOMIC RYDBERG UNITS, that means
Rydbergs (Ry) for energy, and
1 Ry = 13.6057 eV
Cheers
>Hello, everyone
>I output the potential
Dear Colleagues,
I tried to search the FAQ and archives but was not successful - sorry if
this is already answered somewhere.
I am trying to calculate core level binding energies of atoms, and for
this I need to align the total energies of the two calculations, with and
without the
Dear Sohail Ahmad
Before all why 5.0.1? It is not only an outdated version (10/05/2012!) which
nobody has anymore interest in debugging/improving, but it is also the
first version of the 5.x release, and it is therefore probably full of bugs
that have been corrected later. If you want to stick
Dear unknown user
It would be nice if you read the forum rules before posting...
1) Please always provide name and scientific affiliation in your messages
2) Please don't hit "Reply" to the Digest. Start a new thread and use a
meaningful subject
3) Don't ask vague questions whose answers you
Dear Semen
Flicking through the QE pseudopotential page
http://www.quantum-espresso.org/pseudopotentials/
among many other, I've found these ones that should suitable for your purpose
(but you should always check with the appropriate convergence tests...).
Ultrasoft PPs (suggested cutoffs:
