Commit afa2845f authored by gsamsonidze's avatar gsamsonidze

* Updated documentation on Berkeley GW interface to reflect changes in

  r8778. This new version will be tested by Berkeley users.
* With all my respect to Boris Kozinsky, Berkeley GW interface was written
  by Georgy Samsonidze while he was a postdoc at Berkeley.


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@8779 c92efa57-630b-4861-b058-cf58834340f0
parent 0b90def0
......@@ -11,28 +11,17 @@ input_description -distribution {Quantum Espresso} -package PWscf -program pw2bg
Use "K_POINTS { tpiba | automatic | crystal }" even for the
Gamma-point calculation.
It is recommended to run a pw.x "nscf" calculation with "K_POINTS crystal"
It is recommended to run a pw.x "bands" calculation with "K_POINTS crystal"
and a list of k-points produced by kgrid.x, which is a part of BerkeleyGW
package (see BerkeleyGW documentation for details).
You can also run a pw.x "bands" calculation but in this case you have to
explicitly specify the occupations in the input file of pw2bgw.x (note that
this only works for insulators) and to normalize the weights of k-points
to one in the input file of pw.x.
Sometimes pw.x generates additional k-points in a "nscf" run with an explicit
list of k-points. If this is the case for your calculation, there are several
ways to go around this problem:
(1) You can apply the patch provided with BerkeleyGW. It will prevent pw.x
from generating additional k-points if they are provided explicitly,
and take care of the normalization of the weights of k-points in a "bands"
calculation.
(2) Do not specify the atomic positions in the input file of kgrid.x (set
number of atoms = 0). Then pw.x will generate additional k-points which
are the correct ones. Also set noinv = .true. in the input file of pw.x
if time-reversal symmetry was not used in kgrid.x.
(3) You can do "bands" calculation instead of "nscf" (see above).
You can also run a pw.x "nscf" calculation instead of "bands", but in this
case pw.x may generate more k-points than provided in the input file of pw.x.
If this is the case for your calculation you will get errors in BerkeleyGW.
Examples showing how to run BerkeleyGW on top of Quantum ESPRESSO including
the input files for pw.x and pw2bgw.x are distributed together with the
BerkeleyGW package.
Structure of the input data:
============================
......
......@@ -93,8 +93,8 @@ Stefano de Gironcoli, Andrea Dal Corso (SISSA), Paolo Giannozzi
\item Andrea Benassi (SISSA) for the \texttt{epsilon} utility;
\item Dmitry Korotin (Inst. Met. Phys. Ekaterinburg) for the
\texttt{wannier\_ham} utility;
\item Boris Kozinsky and Georgy Samsonidze (Bosch Research) for the
interface with the Berkeley GW code.
\item Georgy Samsonidze (Bosch Research) for the interface
with the Berkeley GW code.
\end{itemize}
\PostProc\ is free software, released under the
......
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