<div dir="ltr">On Thu, Jan 4, 2018 at 11:40 PM, Eric Glen Suter <span dir="ltr"><<a href="mailto:esuter@uga.edu" target="_blank">esuter@uga.edu</a>></span> wrote:<br><br><div class="gmail_extra"><div class="gmail_quote"><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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<div id="gmail-m_-1038196534173983873divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">I gather that the gamma-only algorithm doesn't like finding wfc**.dat files for the K-point grid from the initial scf calculation</div></div></blockquote><div><br></div><div>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.<br><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div id="gmail-m_-1038196534173983873divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">but how can I either tell pw.x to use the old file format</div></div></blockquote><div><br></div><div>add -D__OLDXML to MANUAL_FLAGS in make.inc, 'make clean', recompile <br><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div id="gmail-m_-1038196534173983873divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">or do a gamma only nscf calculation without implementing the Gamma
tricks mentioned in the error? </div></div></blockquote><div><br></div><div>use <br>K_POINTS automatic<br> 1 1 1 0 0 0 <br></div><div>or <br>K_POINTS tpiba<br> 1<br>0.0 0.0 0.0 1.0<br>instead of <br>K_POINTS gamma <br><br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div dir="ltr"><div id="gmail-m_-1038196534173983873divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">Any help is greatly appreciated and thank you in advance for your time.
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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="gmail-m_-1038196534173983873LPUrlAnchor_15151046934920.020384659757837653" href="http://www.gwl-code.org/tutorial_gwl.pdf" style="text-decoration:none" target="_blank">GWL tutorial - gwl-code.org</a></div>
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<a href="http://www.gwl-code.org" target="_blank">www.gwl-code.org</a></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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