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<p>Hi Paolo</p>
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<p>Thank-you very much for your response.</p>
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<p>This is resource I've been using for what flags there are for input to pw2bgw - could the flags you mentioned be added there, please, then I can systematically test them:</p>
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<p><a href="https://www.quantum-espresso.org/Doc/INPUT_pw2bgw.html" class="x_OWAAutoLink" id="LPlnk217999">https://www.quantum-espresso.org/Doc/INPUT_pw2bgw.html</a><br>
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<p>With thanks</p>
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<p>Ian</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Sent:</b> 23 January 2026 14:25:38<br>
<b>To:</b> Quantum ESPRESSO users Forum; Ian Shuttleworth<br>
<b>Subject:</b> Re: [QE-users] pw2bgw - Hubbard U not valid?</font>
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<div class="PlainText">There are flags related to DFT+U in the input of pw2bgw:<br>
<br>
vhub_flag, vhub_file, vhub_diag_nmin, vhub_diag_nmax, <br>
vhub_offdiag_nmin, vhub_offdiag_nmax<br>
<br>
Maybe you need to activate one (or more) of those flags?<br>
<br>
Paolo<br>
<br>
On 1/22/26 23:23, Ian Shuttleworth wrote:<br>
> Dear users<br>
> <br>
> I am using QE to prepare files for Berkeley GW<br>
> <br>
> I am attaching my test files using the same layout distributed in the <br>
> 'silicon' example in the following set (under the 'DFT' folder):<br>
> <br>
> <a href="https://github.com/BerkeleyGW/BerkeleyGW-examples">https://github.com/BerkeleyGW/BerkeleyGW-examples</a> <<a href=""></a>https://github.com/
<br>
> BerkeleyGW/BerkeleyGW-examples><br>
> <br>
> My input files for the first to stages are in the following link - <br>
> briefly, if I *remove *the following 'Hubbard U' lines from the 'in' <br>
> files (the scf and bands calculations performed by pw.x) the pw2bgw <br>
> calculation successfully converges:<br>
> HUBBARD {atomic}<br>
> U Ti-3d 4.50<br>
> <br>
> <br>
> If I leave the lines in, I get the following error message when running <br>
> pw2bgw:<br>
> stopping ...<br>
> Error in routine davcio (13):<br>
> error writing file "/dss/dsshome1/06/go54mir2/ti_o2/trial_1/02wfn/./ <br>
> test.hub2"<br>
> <br>
> <br>
> <br>
> Can Hubbard U calculations be processed by pw2bgw and if not, is there a <br>
> fix / workaround?<br>
> <br>
> My input files are here<br>
> <br>
> <a href="https://drive.google.com/file/d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view?">
https://drive.google.com/file/d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view?</a> <br>
> usp=sharing <<a href=""></a>https://drive.google.com/file/ <br>
> d/1J8ughdPfYg61aB50Y640OR3U_HwZI9x7/view?usp=sharing><br>
> <br>
> With thanks<br>
> <br>
> Ian Shuttleworth<br>
> <br>
> <br>
> _______________________________________________________________________________<br>
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<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
<br>
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