<div dir="ltr">Also, when I perform scf calculation (and not relaxation), my energy value converges!!</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, 10 Jul 2020 at 12:30, Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com">khabbaz.coralie@gmail.com</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 dir="ltr"><div dir="ltr"><div dir="ltr">Hello,<div><br></div><div>I am performing a relaxation calculation on my Tungsten nitride (WN) slab with a methane molecule adsorbed on its surface. My first scf calculations always converges, but all the other scf calculations keep oscillating a little bit, like this:</div><div><br></div><div><div>iteration #107 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 3.2</div><div><br></div><div> negative rho (up, down): 1.877E+02 1.832E+02</div><div><br></div><div> total cpu time spent up to now is 6820.6 secs</div><div><br></div><div> total energy = <span style="background-color:rgb(255,255,0)">-22310.34633946 Ry</span></div><div> Harris-Foulkes estimate = -22286.51427887 Ry</div><div> estimated scf accuracy < 36291.44935321 Ry</div><div><br></div><div> total magnetization = 0.88 Bohr mag/cell</div><div> absolute magnetization = 13.09 Bohr mag/cell</div><div><br></div><div> iteration #108 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 2.0</div><div><br></div><div> negative rho (up, down): 1.828E+02 1.844E+02</div><div><br></div><div> total cpu time spent up to now is 6849.8 secs</div><div><br></div><div> total energy = <span style="background-color:rgb(255,255,0)">-22482.46538384</span> Ry</div><div> Harris-Foulkes estimate = -22312.40216721 Ry</div><div> estimated scf accuracy < 36350.61037433 Ry</div><div><br></div><div> total magnetization = 0.84 Bohr mag/cell</div><div> absolute magnetization = 11.93 Bohr mag/cell</div><div><br></div><div> iteration #109 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 3.0</div><div><br></div><div> negative rho (up, down): 1.848E+02 1.794E+02</div><div><br></div><div> total cpu time spent up to now is 6888.4 secs</div><div><br></div><div> total energy = -22531.89474337 Ry</div><div> Harris-Foulkes estimate = -22546.66368909 Ry</div><div> estimated scf accuracy < 34615.41965371 Ry</div><div><br></div><div> total magnetization = 0.49 Bohr mag/cell</div><div> absolute magnetization = 8.33 Bohr mag/cell</div><div><br></div><div> iteration #110 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 3.5</div><div><br></div><div> negative rho (up, down): 1.882E+02 1.776E+02</div><div><br></div><div> total cpu time spent up to now is 6947.2 secs</div><div><br></div><div> total energy = -22697.64012878 Ry</div><div> Harris-Foulkes estimate = -22561.26019900 Ry</div><div> estimated scf accuracy < 35110.57986884 Ry</div><div><br></div><div> total magnetization = 1.02 Bohr mag/cell</div><div> absolute magnetization = 8.80 Bohr mag/cell</div><div><br></div><div> iteration #111 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 3.0</div><div><br></div><div> negative rho (up, down): 1.953E+02 1.846E+02</div><div><br></div><div> total cpu time spent up to now is 6984.5 secs</div><div><br></div><div> total energy = -22595.85493501 Ry</div><div> Harris-Foulkes estimate = -22716.54469069 Ry</div><div> estimated scf accuracy < 35636.87841917 Ry</div><div><br></div><div> total magnetization = 1.33 Bohr mag/cell</div><div> absolute magnetization = 11.84 Bohr mag/cell</div><div><br></div><div> iteration #112 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 3.0</div><div><br></div><div> negative rho (up, down): 2.248E+02 1.996E+02</div><div><br></div><div> total cpu time spent up to now is 7023.3 secs</div><div><br></div><div> total energy = -22958.24642440 Ry</div><div> Harris-Foulkes estimate = -22626.00971729 Ry</div><div> estimated scf accuracy < 38324.66640261 Ry</div><div><br></div><div> total magnetization = 1.31 Bohr mag/cell</div><div> absolute magnetization = 10.12 Bohr mag/cell</div><div><br></div><div> iteration #113 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 3.0</div><div><br></div><div> negative rho (up, down): 2.614E+02 2.124E+02</div><div><br></div><div> total cpu time spent up to now is 7070.7 secs</div><div><br></div><div> total energy = -23388.04862201 Ry</div><div> Harris-Foulkes estimate = -23409.72136428 Ry</div><div> estimated scf accuracy < 40154.38739523 Ry</div><div><br></div><div> total magnetization = 1.90 Bohr mag/cell</div><div> absolute magnetization = 15.87 Bohr mag/cell</div><div><br></div><div> iteration #114 ecut= 50.39 Ry beta=0.10</div><div> Davidson diagonalization with overlap</div><div> ethr = 1.00E-02, avg # of iterations = 3.5</div><div><br></div><div> negative rho (up, down): 2.824E+02 2.176E+02</div><div><br></div><div> total cpu time spent up to now is 7120.5 secs</div><div><br></div><div> total energy = -23737.17074269 Ry</div><div> Harris-Foulkes estimate = -23665.30705552 Ry</div><div> estimated scf accuracy < 35266.44456712 Ry</div><div><br></div><div> total magnetization = 2.56 Bohr mag/cell</div><div> absolute magnetization = 16.20 Bohr mag/cell</div></div><div><br></div><div><b>How can I make my scf calculation converge?</b></div><div><br></div><div>This is my <b>input</b> file:</div><div><br></div><div><div>&CONTROL</div><div> calculation = "relax"</div><div> forc_conv_thr = 1.00000e-03</div><div> max_seconds = 4.32000e+05</div><div> nstep = 300</div><div> pseudo_dir = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"</div><div>/</div><div><br></div><div>&SYSTEM</div><div> a = 8.32716e+00</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 = 8.98689e+00</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 = 2.00000e-02</div><div> ecutrho = 4.75221e+02</div><div> ecutwfc = 5.03902e+01</div><div> ibrav = 12</div><div> nat = 53</div><div> nbnd = 480</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) = 2.00000e-01</div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-05</div><div> diagonalization = "david"</div><div> electron_maxstep = 500</div><div> mixing_beta = 1.00000e-01</div><div> mixing_mode = "local-TF"</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><div><br></div><div>&IONS</div><div> ion_dynamics = "bfgs"</div><div>/</div><div><br></div><div>&CELL</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div> 2 2 1 0 0 0</div><div><br></div><div>ATOMIC_SPECIES</div><div>N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>W 183.84000 W.pbe-spn-kjpaw_psl.1.0.0.UPF</div><div>C 12.01070 C.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>H 1.00794 H.pbe-kjpaw_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>N 3.203704 2.747410 14.771098</div><div>N 7.372735 2.759212 14.776453</div><div>N 3.208642 -1.731177 14.774215</div><div>N 7.371486 -1.734287 14.777353</div><div>W 3.214859 4.922015 14.312292</div><div>W 7.369397 4.914334 14.580589</div><div>W 3.207301 0.425737 14.576255</div><div>W 7.371014 0.424829 14.576439</div><div>N 1.113188 5.239676 14.637084</div><div>N 5.300454 5.246400 14.637081</div><div>N 1.125960 0.744616 14.647342</div><div>N 5.289215 0.745329 14.647446</div><div>W 1.122438 3.033042 14.425674</div><div>W 5.295367 3.033769 14.426077</div><div>W 1.124035 -1.452510 14.426388</div><div>W 5.289229 -1.455341 14.427007</div><div>N 3.210511 5.196004 12.452975</div><div>N 7.370831 5.189844 12.478804</div><div>N 3.207641 0.696907 12.479359</div><div>N 7.371300 0.696480 12.479853</div><div>W 3.206497 3.070844 12.536437</div><div>W 7.370775 3.078954 12.541331</div><div>W 3.207829 -1.415777 12.539146</div><div>W 7.371280 -1.416331 12.539239</div><div>N 1.125925 3.569153 12.369437</div><div>N 5.289946 3.569319 12.367599</div><div>N 1.125855 -0.924614 12.368587</div><div>N 5.289457 -0.924540 12.368612</div><div>W 1.125854 5.677831 12.169785</div><div>W 5.290755 5.676885 12.165625</div><div>W 1.126115 1.184835 12.168057</div><div>W 5.289247 1.185090 12.168067</div><div>N 3.207882 3.506729 10.422372 0 0 0</div><div>N 7.371462 3.506729 10.422372 0 0 0</div><div>N 3.207882 -0.986715 10.422372 0 0 0</div><div>N 7.371462 -0.986715 10.422372 0 0 0</div><div>W 3.207882 5.716584 10.333236 0 0 0</div><div>W 7.371462 5.716584 10.333236 0 0 0</div><div>W 3.207882 1.223140 10.333236 0 0 0</div><div>W 7.371462 1.223140 10.333236 0 0 0</div><div>N 1.126093 6.199382 10.052766 0 0 0</div><div>N 5.289672 6.199382 10.052766 0 0 0</div><div>N 1.126093 1.705938 10.052766 0 0 0</div><div>N 5.289672 1.705938 10.052766 0 0 0</div><div>W 1.126093 3.871912 10.000000 0 0 0</div><div>W 5.289672 3.871912 10.000000 0 0 0</div><div>W 1.126093 -0.621532 10.000000 0 0 0</div><div>W 5.289672 -0.621532 10.000000 0 0 0</div><div>C 3.206835 4.918476 16.276735 0 0 0</div><div>H 2.573835 4.285476 16.909735 0 0 0</div><div>H 3.839835 4.285476 15.643735 0 0 0</div><div>H 2.573835 5.551476 15.643735 0 0 0</div><div>H 3.839835 5.551476 16.909735 0 0 0</div><div><br></div><div><br></div></div><div><br></div></div></div></div>
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