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Dear users and developers,
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<div>Today I attempted to perform small calculations on pure transition metal slabs (Pt, Ni, Pd,…) with an oxygen adsorbed.</div>
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<div>I used the SSSP efficiency library with default ecutwfc etc… the nickel slab does not want to converge (input below). Changing “assume_isolated” to “2D” does not help (it makes it worse), but removing “assume_isolated” entirely does help.</div>
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<div>The problem is not present when using the ONCV (NCP) PPs, even with the various “assume_isolated”.</div>
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<div>Would someone be able to diagnose the problem? (lowering mixing_beta does not help). Thanks</div>
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<div>&CONTROL</div>
<div> calculation = 'relax'</div>
<div> tprnfor = .true.</div>
<div> prefix = 'ni'</div>
<div> disk_io = 'medium'</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ibrav = 0</div>
<div> tot_charge = 0.0</div>
<div> ecutwfc = 60</div>
<div> ecutrho = 480</div>
<div> occupations = 'smearing'</div>
<div> degauss = 0.01</div>
<div> smearing = 'cold'</div>
<div> nspin = 2</div>
<div> starting_magnetization(1) = 0.1</div>
<div> starting_magnetization(2) = 0.05</div>
<div> ntyp = 2</div>
<div> nat = 21</div>
<div> assume_isolated = “esm”</div>
<div> esm_bc = “bc1"</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> electron_maxstep = 140</div>
<div> conv_thr = 5e-07</div>
<div> mixing_mode = 'local-TF'</div>
<div> mixing_beta = 0.35</div>
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<div>&IONS</div>
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<div>&CELL</div>
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<div>&FCP</div>
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<div>&RISM</div>
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<div>ATOMIC_SPECIES</div>
<div>Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF</div>
<div>O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF</div>
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<div>K_POINTS automatic</div>
<div>8 8 1 0 0 0</div>
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<div>CELL_PARAMETERS angstrom</div>
<div>4.91924845200000 0.00000000000000 0.00000000000000</div>
<div>0.00000000000000 4.26407935200000 0.00000000000000</div>
<div>0.00000000000000 0.00000000000000 38.12909179000000</div>
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<div>ATOMIC_POSITIONS angstrom</div>
<div>Ni 0.0000000000 1.4211878523 -4.0582532728 </div>
<div>Ni 2.4596242259 1.4211624912 -4.0577988855 </div>
<div>Ni 1.2297533883 3.5531896980 -4.0580039700 </div>
<div>Ni 3.6894950634 3.5531896980 -4.0580039700 </div>
<div>Ni 0.0000000000 -0.0002275869 -2.0399829961 </div>
<div>Ni 2.4596242259 -0.0004633577 -2.0398587341 </div>
<div>Ni 1.2297600054 2.1316523283 -2.0398809668 </div>
<div>Ni 3.6894884463 2.1316523283 -2.0398809668 </div>
<div>Ni 1.2297939656 0.7106749772 -0.0003039387 </div>
<div>Ni 3.6894544861 0.7106749772 -0.0003039387 </div>
<div>Ni 0.0000000000 2.8427666145 -0.0003650299 </div>
<div>Ni 2.4596242259 2.8426226531 -0.0003358240 </div>
<div>Ni 0.0000000000 1.4218216990 2.0398461411 </div>
<div>Ni 2.4596242259 1.4216879503 2.0398868415 </div>
<div>Ni 1.2298209026 3.5537939250 2.0396890027 </div>
<div>Ni 3.6894275491 3.5537939250 2.0396890027 </div>
<div>Ni 0.0000000000 0.0001249977 4.0582271565 </div>
<div>Ni 2.4596242259 0.0001879880 4.0585539307 </div>
<div>Ni 1.2298761499 2.1322507207 4.0585402091 </div>
<div>Ni 3.6893723018 2.1322507207 4.0585402091 </div>
<div>O 1.2445079349 0.7185169912 5.5585539307 </div>
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<div>Best regards,</div>
<div>Tom Demeyere</div>
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