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<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">Dear all,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">I’m a new user of QE and I’m calculating the phonon at Gamma point of my system with QE v7.2, but it shows the error:<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Error in routine sym_dns (1):<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> nwfcU<>counter<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">And I’m wondering if there’s a solution to this.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">My system is GdAuGe with U=6 eV on Gd-4f orbital. My final goal is computing e-ph coupling of this system with SOC and I’ve ran example18 of LiCoO2 successfully.
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">Before encountering this error, I also ran into a few other issues that I managed to resolve according to the user forum. I’m not sure if they’re related, but
I’ve included them below to help clarify my setup.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<ol style="margin-top:0cm" start="1" type="1">
<li class="MsoListParagraph" style="margin-left:-18.0pt;mso-list:l0 level1 lfo1">
<span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">I use norm conserving pseudopotential instead of those from PSlibrary to solve the ‘The phonon code for this Hubbard projectors type is not implemented’ error.<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:-18.0pt;mso-list:l0 level1 lfo1">
<span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">In Hubbard tag, I use ‘atomic’ instead of ‘ortho-atomic’ to solve ‘m_start > m_end’ error.<o:p></o:p></span></li><li class="MsoListParagraph" style="margin-left:-18.0pt;mso-list:l0 level1 lfo1">
<span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">I use nosym=.true. to solve the ‘FFT grid incompatible with symmetry’ error. I don’t know why the kpoint mesh 4 8 4 doesn’t work, but currently this is the only solution to this
FFT issue I have.<o:p></o:p></span></li></ol>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">The input files are below.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">-------------------scf.in--------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> prefix='GdAuGe',
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> calculation='scf', pseudo_dir='./', outdir='./tmp', verbosity='high',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> tprnfor=.true., tstress=.true.,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> ibrav= 12, nat= 12, ntyp= 4, celldm(1)=16.735377, celldm(2)=0.500000, celldm(3)=0.837581, celldm(4)=-0.500000,
<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> occupations = 'smearing', smearing = 'gauss', degauss = 1.0d-2,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> ecutwfc = 45, ecutrho = 200, nbnd = 160,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> nspin = 2,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> starting_magnetization(1)= 0.4,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> starting_magnetization(2)=-0.4,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> nosym=.true.<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> conv_thr = 1.0d-8<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> mixing_beta = 0.3<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&IONS<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&CELL<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> press_conv_thr=0.1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd1 157.25 Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd2 157.25 Gd.paw.z_18.atompaw.wentzcovitch.v1.2.upf<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 196.96655 Au_ONCV_PBE-1.2.upf<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 72.61 Ge_ONCV_PBE-1.2.upf<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">ATOMIC_POSITIONS (crystal)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd1 0.0000000000 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd2 0.5000000000 0.0000000000 0.0000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd1 0.0000000000 0.0000000000 0.5000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Gd2 0.5000000000 0.0000000000 0.5000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 0.1666670000 0.6666670000 0.2796800000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 0.6666670000 0.6666670000 0.2796800000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 0.3333330000 0.3333330000 0.7796800000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Au 0.8333330000 0.3333330000 0.7796800000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 0.3333330000 0.3333330000 0.2114000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 0.8333330000 0.3333330000 0.2114000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 0.1666670000 0.6666670000 0.7114000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> Ge 0.6666670000 0.6666670000 0.7114000000<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">K_POINTS {automatic}<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> 4 8 4 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">HUBBARD (atomic)<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">U Gd1-4f 6.0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">U Gd2-4f 6.0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">-------------------ph.in--------------------------<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">phonons of GdAuGe at Gamma<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">&inputph<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> tr2_ph=1.0d-14,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> prefix='GdAuGe',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> outdir='./tmp',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> amass(1)=157.25,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> amass(2)=157.25,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> amass(3)=196.96655,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> amass(4)=72.61,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"> fildyn='gdauge.dynG',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">/<o:p></o:p></span></p>
<p class="MsoListParagraph" style="text-indent:-36.0pt;mso-list:l1 level1 lfo2"><![if !supportLists]><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><span style="mso-list:Ignore">0.0<span style="font:7.0pt "Times New Roman"">
</span></span></span><![endif]><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">0.0 0.0<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US" style="font-size:16.0pt;font-family:"Times New Roman",serif">Yujia<o:p></o:p></span></p>
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