[Pw_forum] GWW for bulk Si

[Paolo Giannozzi]

On Thu, Jan 4, 2018 at 11:40 PM, Eric Glen Suter <esuter at uga.edu> wrote:

I gather that the gamma-only algorithm doesn't like finding wfc**.dat files
> for the K-point grid from the initial scf calculation
>

not exactly: the non-scf calculation with gamma-only algorithm doesn't like
to find the entire sphere of G-vectors in rho(G), and vice versa: the
k-point algorithm doesn't like to find only half sphere of G-vectors in
rho(G). One of these days it will be fixed.

but how can I either tell pw.x to use the old file format
>

add -D__OLDXML to MANUAL_FLAGS in make.inc, 'make clean', recompile

or do a gamma only nscf calculation without implementing the Gamma tricks
> mentioned in the error?
>

use
K_POINTS automatic
 1 1 1 0 0 0
or
K_POINTS tpiba
 1
0.0 0.0 0.0  1.0
instead of
K_POINTS gamma

Any help is greatly appreciated and thank you in advance for your time.
>
>
> Best regards,
>
> Eric Suter
>
> University of Georgia Dept. of Physics and Astronomy
> GWL tutorial - gwl-code.org <http://www.gwl-code.org/tutorial_gwl.pdf>
> www.gwl-code.org
> GWL tutorial Paolo Umari, Università degli Studi di Padova, Italy
> Democritos, Trieste Wednesday, September 7, 2011
>
>
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> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>



-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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