[Pw_forum] GWW for bulk Si

[Eric Glen Suter]

Hello everyone,


I'm attempting some basic calculations on bulk Si with the GWW suite with qe 6.2. However, according to this tutorial I found (http://www.gwl-code.org/tutorial_gwl.pdf) I need to run a scf calculation with some K-point sampling grid, then head.x, and then a nscf calculation using only the gamma point. When I get to the nscf step, I encounter an error that says:


 *** read rho(G) for half G-sphere, complete rho(G) required: unsupported case

 *** Do not use Gamma tricks to generate rho(G), or, use the old file format


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Error in routine read_rhog (1):

     See above, case not yet implemented

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%


I gather that the gamma-only algorithm doesn't like finding wfc**.dat files for the K-point grid from the initial scf calculation, but how can I either tell pw.x to use the old file format, or do a gamma only nscf calculation without implementing the Gamma tricks mentioned in the error? 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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