<div dir="ltr">Hello,<div><br></div><div>Thank you so much for your response. Do you think it will converge if I use the PAW pseudopotential instead of the ultrasoft?</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 19 Jun 2020 at 04:15, Andrea Urru <<a href="mailto:aurru@sissa.it">aurru@sissa.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left-width:1px;border-left-style:solid;border-left-color:rgb(204,204,204);padding-left:1ex"><div style="word-wrap:break-word;line-break:after-white-space">Dear Coralie, <div><br></div><div>the issue you are facing is most likely due to the W pseudopotential, which gives convergence issues if used in slab systems </div><div>with vacuum space, as reported here: <a href="https://dalcorso.github.io/pslibrary/PP_list.html" target="_blank">https://dalcorso.github.io/pslibrary/PP_list.html</a></div><div><br></div><div>The behavior you describe might be due to a ghost state, but I am not deeply expert in pseudopotentials and I cannot swear. </div><div>I would suggest you to try a different pseudopotential. If you wish to use Ultrasoft pseudopotentials you may try the one from </div><div>Pslibrary 0.3.1. </div><div><br></div><div>Best regards, </div><div><br></div><div>Andrea Urru</div><div><br></div><div>Ph. D. Student in Condensed Matter </div><div>SISSA - Trieste (Italy) <br><div><br><blockquote type="cite"><div>Il giorno 17 giu 2020, alle ore 23:31, Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com" target="_blank">khabbaz.coralie@gmail.com</a>> ha scritto:</div><br><div><div dir="ltr"><div dir="ltr">Hello,<div><br></div><div>I am doing an scf calculation on a tungsten nitride (WN) slab (catalyst), with a methane molecule 5 Angstrom away from the surface. The energy values are not converging, even after 533 iterations. The energy values are very negative, and then they increase to a positive value then decrease a lot again. Before building the supercell, I had a WN unit cell with 433 K-points. Then, I built the super cell by using a scaling of 333 and miller indices of 100. I tried using K points of 111 and 222 for my super cell, but the calculations didn't converge for both. </div><div><br></div><div>This is the input file I am using:</div><div><div><br></div><div>&CONTROL</div><div> calculation = "scf"</div><div> max_seconds = 1.72800e+05</div><div> pseudo_dir = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"</div><div> restart_mode = "from_scratch"</div><div>/</div><div><br></div><div>&SYSTEM</div><div> a = 1.24907e+01</div><div> angle1(1) = 0.00000e+00</div><div> angle1(2) = 0.00000e+00</div><div> angle2(1) = 0.00000e+00</div><div> angle2(2) = 0.00000e+00</div><div> b = 1.34803e+01</div><div> c = 2.52767e+01</div><div> cosab = 6.12323e-17</div><div> cosac = 6.12323e-17</div><div> cosbc = -1.85547e-01</div><div> degauss = 1.00000e-02</div><div> ecutrho = 4.50000e+02</div><div> ecutwfc = 5.00000e+01</div><div> ibrav = 14</div><div> nat = 113</div><div> nspin = 2</div><div> ntyp = 4</div><div> occupations = "smearing"</div><div> smearing = "gaussian"</div><div> starting_magnetization(1) = 2.00000e-01</div><div> starting_magnetization(2) = 6.00000e-01</div><div> starting_magnetization(3) = 0.00000e+00</div><div> starting_magnetization(4) = 0.00000e+00</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-06</div><div> diagonalization = "david"</div><div> electron_maxstep = 528</div><div> mixing_beta = 4.00000e-01</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div> 4 4 2 0 0 0</div><div><br></div><div>ATOMIC_SPECIES</div><div>N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF</div><div>W 183.84000 W.pbe-spn-rrkjus_psl.1.0.0.UPF</div><div>C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF</div><div>H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>N 2.481849 0.418242 14.837784</div><div>N 6.645429 0.418242 14.837784</div><div>N 10.809008 0.418242 14.837784</div><div>N 2.481849 4.911686 14.837784</div><div>N 6.645429 4.911686 14.837784</div><div>N 10.809008 4.911686 14.837784</div><div>N 2.481849 9.405131 14.837784</div><div>N 6.645429 9.405131 14.837784</div><div>N 10.809008 9.405131 14.837784</div><div>W 2.481849 2.628097 14.748648</div><div>W 6.645429 2.628097 14.748648</div><div>W 10.809008 2.628097 14.748648</div><div>W 2.481849 7.121541 14.748648</div><div>W 6.645429 7.121541 14.748648</div><div>W 10.809008 7.121541 14.748648</div><div>W 2.481849 -1.865347 14.748648</div><div>W 6.645429 -1.865347 14.748648</div><div>W 10.809008 -1.865347 14.748648</div><div>N 0.400059 3.110895 14.468179</div><div>N 4.563639 3.110895 14.468179</div><div>N 8.727218 3.110895 14.468179</div><div>N 0.400059 7.604339 14.468179</div><div>N 4.563639 7.604339 14.468179</div><div>N 8.727218 7.604339 14.468179</div><div>N 0.400059 -1.382549 14.468179</div><div>N 4.563639 -1.382549 14.468179</div><div>N 8.727218 -1.382549 14.468179</div><div>W 0.400059 0.783425 14.415413</div><div>W 4.563639 0.783425 14.415413</div><div>W 8.727218 0.783425 14.415413</div><div>W 0.400059 5.276869 14.415413</div><div>W 4.563639 5.276869 14.415413</div><div>W 8.727218 5.276869 14.415413</div><div>W 0.400059 9.770314 14.415413</div><div>W 4.563639 9.770314 14.415413</div><div>W 8.727218 9.770314 14.415413</div><div>N 2.481849 3.081849 12.630078 0 0 0</div><div>N 6.645429 3.081849 12.630078 0 0 0</div><div>N 10.809008 3.081849 12.630078 0 0 0</div><div>N 2.481849 7.575293 12.630078 0 0 0</div><div>N 6.645429 7.575293 12.630078 0 0 0</div><div>N 10.809008 7.575293 12.630078 0 0 0</div><div>N 2.481849 -1.411595 12.630078 0 0 0</div><div>N 6.645429 -1.411595 12.630078 0 0 0</div><div>N 10.809008 -1.411595 12.630078 0 0 0</div><div>W 2.481849 0.798260 12.540942 0 0 0</div><div>W 6.645429 0.798260 12.540942 0 0 0</div><div>W 10.809008 0.798260 12.540942 0 0 0</div><div>W 2.481849 5.291704 12.540942 0 0 0</div><div>W 6.645429 5.291704 12.540942 0 0 0</div><div>W 10.809008 5.291704 12.540942 0 0 0</div><div>W 2.481849 9.785148 12.540942 0 0 0</div><div>W 6.645429 9.785148 12.540942 0 0 0</div><div>W 10.809008 9.785148 12.540942 0 0 0</div><div>N 0.400059 1.281057 12.260473 0 0 0</div><div>N 4.563639 1.281057 12.260473 0 0 0</div><div>N 8.727218 1.281057 12.260473 0 0 0</div><div>N 0.400059 5.774502 12.260473 0 0 0</div><div>N 4.563639 5.774502 12.260473 0 0 0</div><div>N 8.727218 5.774502 12.260473 0 0 0</div><div>N 0.400059 10.267946 12.260473 0 0 0</div><div>N 4.563639 10.267946 12.260473 0 0 0</div><div>N 8.727218 10.267946 12.260473 0 0 0</div><div>W 0.400059 3.447032 12.207706 0 0 0</div><div>W 4.563639 3.447032 12.207706 0 0 0</div><div>W 8.727218 3.447032 12.207706 0 0 0</div><div>W 0.400059 7.940476 12.207706 0 0 0</div><div>W 4.563639 7.940476 12.207706 0 0 0</div><div>W 8.727218 7.940476 12.207706 0 0 0</div><div>W 0.400059 -1.046412 12.207706 0 0 0</div><div>W 4.563639 -1.046412 12.207706 0 0 0</div><div>W 8.727218 -1.046412 12.207706 0 0 0</div><div>N 2.481849 1.252012 10.422372 0 0 0</div><div>N 6.645429 1.252012 10.422372 0 0 0</div><div>N 10.809008 1.252012 10.422372 0 0 0</div><div>N 2.481849 5.745456 10.422372 0 0 0</div><div>N 6.645429 5.745456 10.422372 0 0 0</div><div>N 10.809008 5.745456 10.422372 0 0 0</div><div>N 2.481849 10.238900 10.422372 0 0 0</div><div>N 6.645429 10.238900 10.422372 0 0 0</div><div>N 10.809008 10.238900 10.422372 0 0 0</div><div>W 2.481849 3.461867 10.333236 0 0 0</div><div>W 6.645429 3.461867 10.333236 0 0 0</div><div>W 10.809008 3.461867 10.333236 0 0 0</div><div>W 2.481849 7.955311 10.333236 0 0 0</div><div>W 6.645429 7.955311 10.333236 0 0 0</div><div>W 10.809008 7.955311 10.333236 0 0 0</div><div>W 2.481849 -1.031577 10.333236 0 0 0</div><div>W 6.645429 -1.031577 10.333236 0 0 0</div><div>W 10.809008 -1.031577 10.333236 0 0 0</div><div>N 0.400059 3.944664 10.052766 0 0 0</div><div>N 4.563639 3.944664 10.052766 0 0 0</div><div>N 8.727218 3.944664 10.052766 0 0 0</div><div>N 0.400059 8.438108 10.052766 0 0 0</div><div>N 4.563639 8.438108 10.052766 0 0 0</div><div>N 8.727218 8.438108 10.052766 0 0 0</div><div>N 0.400059 -0.548780 10.052766 0 0 0</div><div>N 4.563639 -0.548780 10.052766 0 0 0</div><div>N 8.727218 -0.548780 10.052766 0 0 0</div><div>W 0.400059 1.617195 10.000000 0 0 0</div><div>W 4.563639 1.617195 10.000000 0 0 0</div><div>W 8.727218 1.617195 10.000000 0 0 0</div><div>W 0.400059 6.110639 10.000000 0 0 0</div><div>W 4.563639 6.110639 10.000000 0 0 0</div><div>W 8.727218 6.110639 10.000000 0 0 0</div><div>W 0.400059 10.604083 10.000000 0 0 0</div><div>W 4.563639 10.604083 10.000000 0 0 0</div><div>W 8.727218 10.604083 10.000000 0 0 0</div><div>C 10.809008 2.628097 19.750000</div><div>H 10.177000 1.997000 20.383000</div><div>H 11.443000 1.997000 19.117000</div><div>H 10.177000 3.263000 19.117000</div><div>H 11.443000 3.263000 20.383000</div><div><br></div><div></div></div></div></div>
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