<div dir="ltr"><div>I guess it is the same problem that was fixed yesterday:</div><div><a href="https://gitlab.com/QEF/q-e/-/commit/d61a7a6e0c762d7af5aa09cb7eee4f43b403c1ae">https://gitlab.com/QEF/q-e/-/commit/d61a7a6e0c762d7af5aa09cb7eee4f43b403c1ae</a></div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, May 3, 2021 at 3:12 PM Sergei Butorin <<a href="mailto:sergei.butorin@physics.uu.se">sergei.butorin@physics.uu.se</a>> wrote:<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 lang="EN-US">
<div class="gmail-m_8951719064915482111WordSection1">
<p class="MsoNormal"><span style="font-size:10pt">The attached <a href="http://scf.in" target="_blank">scf.in</a> input works fine in QE-v.6.4.1 but produces the following error in QE-v.6.7:
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> Error in routine offset_atom_wfc (1):<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> wrong offset: your pseudopotential file for atomic species 1<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">likely does not contain the needed atomic wavefunctions<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">SCF.in:<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"><u></u> <u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">&control<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> calculation = 'scf'<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> prefix = 'system'<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> pseudo_dir = './'<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> outdir = './Out'<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">/<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">&system<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> ibrav = 0<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> celldm(1) = 9.37266<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> nat = 8<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> ntyp = 2<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> ecutwfc=60.0<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> lspinorb = .true.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> noncolin = .true.<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> occupations = 'smearing', smearing='mv', degauss = 0.01,<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> lda_plus_u=.true, lda_plus_u_kind=1,
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> Hubbard_U(1)=2.5, Hubbard_J(1,1)=0.5<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">/<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">&electrons<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> conv_thr = 1.1d-10<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> mixing_beta = 0.5<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> electron_maxstep = 2000<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> startingwfc = 'atomic+random'<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> diagonalization = 'david'<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">/<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">&ions<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">/<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">CELL_PARAMETERS {alat}<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> 1.000000000000000 0.000000000000000 0.000000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> 0.000000000000000 1.000000000000000 0.000000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> 0.000000000000000 0.000000000000000 1.000000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">ATOMIC_SPECIES<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> U 238.02800 U_ONCV_PBE-smb_r.upf<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt"> C 12.01060 C_ONCV_PBE_fr.upf<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">ATOMIC_POSITIONS crystal<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">U 0.000000000000000 0.000000000000000 0.000000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">U 0.000000000000000 0.500000000000000 0.500000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">U 0.500000000000000 0.000000000000000 0.500000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">U 0.500000000000000 0.500000000000000 0.000000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">C 0.500000000000000 0.500000000000000 0.500000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">C 0.500000000000000 0.000000000000000 0.000000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">C 0.000000000000000 0.500000000000000 0.000000000000000
<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">C 0.000000000000000 0.000000000000000 0.500000000000000<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">K_POINTS automatic<u></u><u></u></span></p>
<p class="MsoNormal"><span style="font-size:10pt">8 8 8 0 0 0<u></u><u></u></span></p>
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