<html><body><div style="font-family: arial,helvetica,sans-serif; font-size: 12pt; color: #000000"><div><br></div><div>Thanks Paolo for the interest.<br></div><div><br></div><div>Could it be a problem of compilation maybe? I provide also the make.sys and the config.log<br></div><div><br></div><div><span name="x"></span><table class="mceItemTable" xmlns="urn:zimbraAccount"><tbody><tr><td><img alt="Université Paris-Sud" src="https://zimbra.u-psud.fr/public/z_logo_signature.png" style="border: 0pt none;width:120px;height:107px;background:url(data:image/png;base64,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"></td><td valign="top"><div><span style="font-size: 10pt"><b>Federico IORI</b></span></div><div><span style="font-size: 10pt">Marie Curie Fellow<br>Laboratoire de Physique des Solides<br>Bâtiment 510 - Rue André Rivière<br>91400 Orsay</span></div></td></tr></tbody></table><div><br data-mce-bogus="1"></div><span name="x"></span><br></div><hr id="zwchr"><div style="color:#000;font-weight:normal;font-style:normal;text-decoration:none;font-family:Helvetica,Arial,sans-serif;font-size:12pt;"><b>De: </b>"Paolo Giannozzi" <p.giannozzi@gmail.com><br><b>Para: </b>"PWSCF Forum" <pw_forum@pwscf.org><br><b>CC: </b>"Federico Iori" <federico.iori@u-psud.fr><br><b>Enviados: </b>Sábado, 9 de Abril 2016 12:44:43<br><b>Asunto: </b>Re: [Pw_forum] error becsum PAW calculation<br><div><br></div><div dir="ltr"><div>It works for me. It might be something that happens only in some special cases. Please provide input and output of both the scf and the nscf calculations.<br><div><br></div></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Apr 8, 2016 at 5:58 PM, Federico Iori <span dir="ltr"><<a href="mailto:federico.iori@u-psud.fr" target="_blank">federico.iori@u-psud.fr</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div style="font-family:arial,helvetica,sans-serif;font-size:12pt;color:#000000"><div>Hi all.<br></div><div><br></div><div>I am doing a calculation on GaAs with PAW pseudo:<br></div><div><br></div><div>Ga.pbe-dn-kjpaw_psl.0.2.UPF<br>As.pbe-n-kjpaw_psl.0.2.UPF<br><div><br></div></div><div>and when doing a NSCF run and therefore when QE is supposed to read the .save repository I got this error:<br></div><div><br></div><div><span style="font-family:courier new,courier,monaco,monospace,sans-serif">Error in routine read_rho_general (1):</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif">Reading PAW becsum</span><br><div><br></div><div>I tried with QE 5.2.0 and QE 5.3.0 but with alway the same result.<br></div><div>From the source code it seems to me an error in reading the xml files contained in the .save directory....<br></div><div>but I do not have any idea how to fix it....<br></div><div><br></div><div>any suggestions?<br></div><div>Thanks in advance.<br></div><div><br></div></div><div>*****<br></div><div>Here the input I am using<br></div><div><span style="font-family:courier new,courier,monaco,monospace,sans-serif">&control</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> calculation = 'nscf'</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> restart_mode='from_scratch',</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> prefix='gaas',</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> pseudo_dir = '/home/fiori/GaAs/pwscf/pseudo/pseudo_scalarrelativistic_PAW-PBE'</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> outdir='./'</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> wf_collect=.true.</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> /</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> &system</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> ibrav= 2</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> celldm(1) = 10.8828</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> nat= 2</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> ntyp= 2</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> ecutwfc = 50</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> nbnd=20</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> </span><span style="font-family:courier new,courier,monaco,monospace,sans-serif"></span><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> /</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> &electrons</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> diagonalization='david'</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> mixing_mode = 'plain'</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> mixing_beta = 0.7</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> conv_thr = 1.0d-8</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> /</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif">ATOMIC_SPECIES</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> Ga 69.72 Ga.pbe-dn-kjpaw_psl.0.2.UPF</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> As 74.92 As.pbe-n-kjpaw_psl.0.2.UPF</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif">ATOMIC_POSITIONS {crystal}</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> Ga 0.00 0.00 0.00</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif"> As 0.25 0.25 0.25</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif">K_POINTS {automatic}</span><br><span style="font-family:courier new,courier,monaco,monospace,sans-serif">24 24 24 0 0 0</span><br><div><br></div></div><div><br></div><div><br></div><div><span></span><table class="mceItemTable"><tbody><tr><td><img alt="Université Paris-Sud" src="https://zimbra.u-psud.fr/public/z_logo_signature.png"></td><td valign="top"><div><span style="font-size:10pt"><b>Federico IORI</b></span></div><div><span style="font-size:10pt">Marie Curie Fellow<br>Laboratoire de Physique des Solides<br>Bâtiment 510 - Rue André Rivière<br>91400 Orsay</span></div></td></tr></tbody></table><div><br></div><span></span><br></div></div></div><br>_______________________________________________<br>
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