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<p style="margin-top:0;margin-bottom:0">Hello everyone,</p>
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<p style="margin-top:0;margin-bottom:0">I'm attempting some basic calculations on bulk Si with the GWW suite with qe 6.2. However, according to this tutorial I found (<a href="http://www.gwl-code.org/tutorial_gwl.pdf" class="OWAAutoLink" id="LPlnk227624" previewremoved="true">http://www.gwl-code.org/tutorial_gwl.pdf</a>)
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:</p>
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<p> *** read rho(G) for half G-sphere, complete rho(G) required: unsupported case</p>
<p> *** Do not use Gamma tricks to generate rho(G), or, use the old file format</p>
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<p> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<p> Error in routine read_rhog (1):</p>
<p> See above, case not yet implemented</p>
<p> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
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<p>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.</p>
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<p>Best regards,</p>
<p>Eric Suter</p>
<p>University of Georgia Dept. of Physics and Astronomy</p>
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<a id="LPUrlAnchor_15151046934920.020384659757837653" href="http://www.gwl-code.org/tutorial_gwl.pdf" target="_blank" style="text-decoration: none;">GWL tutorial - gwl-code.org</a></div>
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www.gwl-code.org</div>
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GWL tutorial Paolo Umari, Università degli Studi di Padova, Italy Democritos, Trieste Wednesday, September 7, 2011</div>
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