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<div>Hi</div>
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<div>I do not know if the problem you are facing is due to W pseudo. But we also had troubles with W.</div>
<div>The pseudo worked perfectly well for bulk but failed totally for slabs (1st time I met this kind of issue).</div>
<div>Finally we changed pseudo (in our case we tried NC pseudodojo) and it worked..</div>
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<div>Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
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6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
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<div id="divRpF665307" style="direction: ltr;"><font size="2" face="Tahoma" color="#000000"><b>De :</b> users [users-bounces@lists.quantum-espresso.org] de la part de Coralie Khabbaz [khabbaz.coralie@gmail.com]<br>
<b>Envoyé :</b> mercredi 17 juin 2020 23:31<br>
<b>À :</b> users@lists.quantum-espresso.org<br>
<b>Objet :</b> [QE-users] SCF calculations on WN supercell not converging<br>
</font><br>
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<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>
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