<div dir="ltr">Hi,<br><div><br></div><div>I guess you know the following document<br></div><div><br><a href="http://www.quantum-espresso.org/wp-content/uploads/Doc/pseudo-gen.pdf" target="_blank">http://www.quantum-espresso.<wbr>org/wp-content/uploads/Doc/<wbr>pseudo-gen.pdf</a><br><br></div><div>It was written by an expert. Read it carefully and try to run all the atomic tests before go to the solid-state calculations with plane waves.<br><br></div><div><span class="m_6876814644464662786gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il">Ary Ferreira<br></span><span class="m_6876814644464662786gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><br><span class="m_6876814644464662786gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-il"><span class="m_6876814644464662786gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-il">FAPESP</span></span> </span><span class="m_6876814644464662786gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><span class="m_6876814644464662786gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-il">postdoctoral</span></span> fellow<br><span class="m_6876814644464662786gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-il">UFSCar</span> - Brazil</div><div><br></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jun 3, 2017 at 2:32 PM, Ricardo Afonso <span dir="ltr"><<a href="mailto:ricardo@df.ufscar.br" target="_blank">ricardo@df.ufscar.br</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">I'm attaching the input and output. It looks everything worked out. I'm gonna run some tests.<br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br><div class="gmail_quote">On 3 June 2017 at 14:24, Ricardo Afonso <span dir="ltr"><<a href="mailto:ricardo@df.ufscar.br" target="_blank">ricardo@df.ufscar.br</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div>I have tried the last option, which would be inserting lnc2paw = .true. By what I've understood, that will construct a pseudopotential with norm conserving. Is that right?<br><br></div>Although I have got this error after trying this option.<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br> Error in routine run_pseudo (1):<br> Errors in PS-KS equation<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br></div>Any guess of what is going wrong now? I'm sorry but I'm not an expert on generating pseudopotential.<br><br></div>Thanks a lot.<br></div><div class="m_-3080890375146826887HOEnZb"><div class="m_-3080890375146826887h5"><div class="gmail_extra"><br><div class="gmail_quote">On 3 June 2017 at 11:11, Ary Junior <span dir="ltr"><<a href="mailto:aryjunior@gmail.com" target="_blank">aryjunior@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi,<br></div><br>According to the source code 5.3.0, in the subroutine gener_pseudo (atomic/src/gener_pseudo.f90), since you have lpaw = .true. and tm = .true., the PS-WF should be computed with the subroutine compute_phi_tm (atomic/src/compute_phi_tm.f90<wbr>). There is an input variable lnc2paw, which is .false. by default. I think that it tells whether the PAW dataset is generate from the NC PS-WF, but I think it's still not documented. This issue has recently been discussed in this forum at<br> <div><br><div><div><div><div><div><a href="https://www.mail-archive.com/pw_forum@pwscf.org/msg31248.html" target="_blank">https://www.mail-archive.com/p<wbr>w_forum@pwscf.org/msg31248.htm<wbr>l</a><br><br></div><div>I think you can follow this thread or try to set lnc2paw = .true.. I have never tried it.<span><br><br><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il">Ary Ferreira<br></span><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><br><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-il"><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-il">FAPESP</span></span> </span><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-il">postdoctoral</span></span> fellow<br><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573gmail-m_-1405641974955871665m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-il">UFSCar</span> - Brazil<br></span></div><div><br></div></div></div></div></div></div></div><div class="m_-3080890375146826887m_-237189693076885198HOEnZb"><div class="m_-3080890375146826887m_-237189693076885198h5"><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jun 3, 2017 at 10:00 AM, Ricardo Afonso <span dir="ltr"><<a href="mailto:ricardo@df.ufscar.br" target="_blank">ricardo@df.ufscar.br</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>If I set the variable lpaw=.false. then I have a USPP, which I have not tested yet. Could you explain why lpaw=.true. in this case brings me a zero bmatrix?<br></div>Thanks a lot.<br></div><div class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573HOEnZb"><div class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573h5"><div class="gmail_extra"><br><div class="gmail_quote">On 2 June 2017 at 20:56, Ary Junior <span dir="ltr"><<a href="mailto:aryjunior@gmail.com" target="_blank">aryjunior@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Hi,<br><br></div>Without any information about your USPP, I think that something is wrong with the B_ij matrix. Its inverse is necessary to construct the projectors. Look for the string "The bmat matrix" in your output file and check whether the matrix makes sense for you. What about the rcut, rcutus and reference energies of additional projectors?<br><br></div><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il">Ary Ferreira<br></span><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><br><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-il"><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567m_-2765941896586964155m_-8841004571003497628gmail-il">FAPESP</span></span> </span><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-m_-7443609597193345283gmail-m_-4627483426385706070m_-3659475676208332197gmail-m_318366166282958700m_-4069557267744183932m_3925019048408858411m_5074883181905464774gmail-il"><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567m_-2765941896586964155m_-8841004571003497628gmail-il">postdoctoral</span></span> fellow<br><span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567m_-2765941896586964155m_-8841004571003497628gmail-m_6597902561809868640m_-6321344893763153737m_6333377370348176066gmail-il">UFSCar</span> - Brazil<br><br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481h5">On Fri, Jun 2, 2017 at 10:14 AM, Ricardo Afonso <span dir="ltr"><<a href="mailto:ricardo@df.ufscar.br" target="_blank">ricardo@df.ufscar.br</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481h5"><div dir="ltr"><div><div><div>Dear QE users,<br><br></div>I have tried to generate a pseudo potential, fully relativistic, for Co.<br></div>Unfortunately I got the following error, which might be a bug. Does anyone know what could possibly be wrong?<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br> Error in routine invmat (1):<br> error in DGETRF<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%<br><br></div>Thank you all in advance.<span class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567HOEnZb"><font color="#888888"><br clear="all"><div><div><div><div><div><br>-- <br><div class="m_-3080890375146826887m_-237189693076885198m_8056394397535185573m_-5198502578288573481m_-8126289044786672567m_1413752992315195525gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div><div>Ricardo Afonso<br></div>Student of Magnetism and Superconductivity Group<br></div><div>Federal University of Sao Carlos<br></div></div></div></div></div></div>
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