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<p class="MsoNormal"><span style="font-size:11.0pt">Hi all,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">I am trying to calculate the adsorption energy of carbon monoxide on Ni 111, but my scf calculation did not converge. I have tried with the PBE PAW scalar relativistic pseudopotential and full relativistic
pps. It worked with Norm Conserving pps, but it would end up with a carbon atom sank in the metal which should not happen based on other literature calculations. I have found people successfully calculating it with QE 5.1, but it did not work for me with QE
7.0 GPU version. Please see below for my QE input, any help is appreciated.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">&CONTROL<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> calculation = 'scf'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> verbosity = 'high'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> tstress = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> tprnfor = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> disk_io = 'none'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> pseudo_dir = '/global/homes/x/xuchao/espresso/pseudo'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">&SYSTEM<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ecutwfc = 40<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ecutrho = 400<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> nosym = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> occupations = 'smearing'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> degauss = 0.001<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> smearing = 'mv'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> input_dft = 'RPBE'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> vdw_corr = 'dft-d3'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> dftd3_version = 4<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> dftd3_threebody = .true.<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ntyp = 3<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> nat = 6<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> ibrav = 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">&ELECTRONS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> electron_maxstep = 500<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> mixing_mode = 'local-TF'<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"> mixing_beta = 0.1<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">&IONS<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">&CELL<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">/<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">ATOMIC_SPECIES<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Ni 58.6934 Ni.pbe-spn-kjpaw_psl.1.0.0.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">K_POINTS automatic<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">5 5 1 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">CELL_PARAMETERS angstrom<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">2.49394301438380 0.00000000000000 0.00000000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">1.24697150719190 2.15981800604711 0.00000000000000<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">0.00000000000000 0.00000000000000 40.10888783281887<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">ATOMIC_POSITIONS angstrom<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Ni 0.0000000000 0.0000000000 17.0000000000 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Ni 1.2469715072 0.7199393353 19.0362959443 0 0 0<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Ni 2.4939430144 1.4398786707 21.1327864903
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Ni 0.0000000000 0.0000000000 23.2459150247
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">O 1.2469715072 0.7199393353 26.3844180932
<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">C 1.2469715072 0.7199393353 25.2459150247<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Best,<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">Chao Xu<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt">PhD. Candidate at Northeastern University, Boston<o:p></o:p></span></p>
<p class="MsoNormal"><span style="font-size:11.0pt"><o:p> </o:p></span></p>
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