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<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">Dear
users </span></font></span></font></div>
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<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">I
am using QE to prepare files for Berkeley GW </span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">I
am attaching my test files using the same layout distributed in the 'silicon' example in the following set (under the 'DFT' folder):</span></font></span></font></div>
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</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><a href="https://github.com/BerkeleyGW/BerkeleyGW-examples" target="_blank" rel="noopener noreferrer" id="LPlnk607347" previewremoved="true"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span id="LPlnk607347" style="font-size:16px"><span id="LPlnk607347">https://github.com/BerkeleyGW/BerkeleyGW-examples</span></span></font></a><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
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<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">My
input files for the first to stages are in the following link - briefly, if I </span></font><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><b>remove </b></span></font><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">the
following 'Hubbard U' lines from the 'in' files (the scf and bands calculations performed by pw.x) the pw2bgw calculation successfully converges:</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont"> </span></div>
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<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">HUBBARD
{atomic}</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">U
Ti-3d 4.50</span></font></span></font></div>
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<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">If I leave the lines in, I get the following error message when running pw2bgw:</span></font><span style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px"></span>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"> </span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<span style="font-family:Calibri,Helvetica,sans-serif,serif,EmojiFont"> </span></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">
stopping ...</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">
Error in routine davcio (13):</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">
error writing file "/dss/dsshome1/06/go54mir2/ti_o2/trial_1/02wfn/./test.hub2"</span></font></span></font></div>
<p><br>
</p>
<br style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px">
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">C</span></font><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont">an
Hubbard U calculations be processed by pw2bgw and if not, is there a fix / workaround?</font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">My
input files are here</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><a href="https://drive.google.com/file/d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view?usp=sharing" target="_blank" rel="noopener noreferrer" id="LPlnk376465" previewremoved="true"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span id="LPlnk376465" style="font-size:16px"><span id="LPlnk376465">https://drive.google.com/file/d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view?usp=sharing</span></span></font></a><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">With
thanks</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px"><br>
</span></font></span></font></div>
<div style="font-family:Calibri,Helvetica,sans-serif,EmojiFont,"Apple Color Emoji","Segoe UI Emoji",NotoColorEmoji,"Segoe UI Symbol","Android Emoji",EmojiSymbols; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Calibri,Helvetica,sans-serif,EmojiFont,Apple Color Emoji,Segoe UI Emoji,NotoColorEmoji,Segoe UI Symbol,Android Emoji,EmojiSymbols" size="2"><span style="font-size:16px"><font face="Calibri,Helvetica,sans-serif,serif,EmojiFont" size="2"><span style="font-size:16px">Ian
Shuttleworth</span></font></span></font></div>
<br>
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