<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; line-break: after-white-space;" class="">
Have you tried a different smearing such as ‘mv’ or ‘mp’?
<div class=""><br class="">
</div>
<div class="">Cheers,</div>
<div class="">Vahid</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">Vahid Askarpour</div>
<div class="">Department of physics and atmospheric science</div>
<div class="">Dalhousie University</div>
<div class="">Halifax, NS</div>
<div class="">Canada</div>
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class="">
<div>
<blockquote type="cite" class="">
<div class="">On Jun 28, 2020, at 11:28 AM, Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com" class="">khabbaz.coralie@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div class=""><!-- START CAUTION Box Code -->
<table align="center" border="0" cellpadding="0" cellspacing="0" style="padding:10px 0 10px 0" width="100%" class="">
<tbody class="">
<tr class="">
<td style="line-height:0px;font-size:0px;mso-line-height-rule:exactly;" class="">
<table align="center" border="0" cellpadding="0" cellspacing="0" style="background:#707372;background-color:#707372;width:100%;border-radius:5px;overflow:hidden;" class="">
<tbody class="">
<tr class="">
<td style="border-top:solid 8px #fbe122;padding:4px 8px;text-align:left;vertical-align:top;" class="">
<table role="presentation" border="0" cellpadding="0" cellspacing="0" class="">
<tbody class="">
<tr class="">
<td align="left" class="">
<div style="font-family:Arial,sans-serif;font-size:12px;line-height:16px;text-align:left;color:#ffffff;" class="">
<span style="font-weight:bold;font-size:12px;" class="">CAUTION:</span> The Sender of this email is not from within Dalhousie.</div>
</td>
</tr>
</tbody>
</table>
</td>
</tr>
</tbody>
</table>
</td>
</tr>
</tbody>
</table>
<!-- END CAUTION Box Code -->
<div class="">
<div dir="ltr" class="">
<div dir="ltr" class="">
<div dir="ltr" class="">Hello Ari,
<div class=""><br class="">
</div>
<div class="">The way I found my K points was:</div>
<div class="">I found the ratio of the supercell coordinates to the unit cell coordinates. Then,I divided my unit cell K points by this ratio to find the K points I need to use for my super cell.</div>
<div class=""><br class="">
</div>
<div class="">For the magnetization, I tried all the values for the magnetization of W and N (for my unit cell) and used the ones that gave the smaller energy for the system </div>
<div class=""><br class="">
</div>
<div class="">I tried optimizing my supercell and this is the output I got:</div>
<div class="">
<div class="">
<div class=""> Program PWSCF v.6.1 (svn rev. 13369) starts on 25Jun2020 at 1:52:57 </div>
<div class=""><br class="">
</div>
<div class=""> This program is part of the open-source Quantum ESPRESSO suite</div>
<div class=""> for quantum simulation of materials; please cite</div>
<div class=""> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div class=""> URL <a href="http://www.quantum-espresso.org/" target="_blank" class="">http://www.quantum-espresso.org</a>", </div>
<div class=""> in publications or presentations arising from this work. More details at</div>
<div class=""> <a href="http://www.quantum-espresso.org/quote" target="_blank" class="">http://www.quantum-espresso.org/quote</a></div>
<div class=""><br class="">
</div>
<div class=""> Parallel version (MPI), running on 192 processors</div>
<div class=""> R & G space division: proc/nbgrp/npool/nimage = 192</div>
<div class=""> Waiting for input...</div>
<div class=""> Reading input from standard input</div>
<div class="">Warning: card &CELL ignored</div>
<div class="">Warning: card / ignored</div>
<div class=""><br class="">
</div>
<div class=""> Current dimensions of program PWSCF are:</div>
<div class=""> Max number of different atomic species (ntypx) = 10</div>
<div class=""> Max number of k-points (npk) = 40000</div>
<div class=""> Max angular momentum in pseudopotentials (lmaxx) = 3</div>
<div class=""> file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized</div>
<div class=""> file W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5P 5D renormalized</div>
<div class=""><br class="">
</div>
<div class=""> Subspace diagonalization in iterative solution of the eigenvalue problem:</div>
<div class=""> one sub-group per band group will be used</div>
<div class=""> scalapack distributed-memory algorithm (size of sub-group: 9* 9 procs)</div>
<div class=""><br class="">
</div>
<div class=""> Found symmetry operation: I + ( 0.3333 0.0000 0.0000)</div>
<div class=""> This is a supercell, fractional translations are disabled</div>
<div class=""> </div>
<div class=""> Parallelization info</div>
<div class=""> --------------------</div>
<div class=""> sticks: dense smooth PW G-vecs: dense smooth PW</div>
<div class=""> Min 118 50 13 25709 7098 961</div>
<div class=""> Max 119 51 14 25727 7111 972</div>
<div class=""> Sum 22735 9653 2565 4937277 1363897 185539</div>
<div class=""> </div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> bravais-lattice index = 14</div>
<div class=""> lattice parameter (alat) = 23.6040 a.u.</div>
<div class=""> unit-cell volume = 28222.5153 (a.u.)^3</div>
<div class=""> number of atoms/cell = 108</div>
<div class=""> number of atomic types = 2</div>
<div class=""> number of electrons = 1026.00</div>
<div class=""> number of Kohn-Sham states= 1126</div>
<div class=""> kinetic-energy cutoff = 50.3902 Ry</div>
<div class=""> charge density cutoff = 475.2210 Ry</div>
<div class=""> convergence threshold = 1.0E-06</div>
<div class=""> mixing beta = 0.1581</div>
<div class=""> number of iterations used = 8 local-TF mixing</div>
<div class=""> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)</div>
<div class=""> nstep = 100</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> celldm(1)= 23.604002 celldm(2)= 1.079227 celldm(3)= 2.023642</div>
<div class=""> celldm(4)= -0.185547 celldm(5)= 0.000000 celldm(6)= 0.000000</div>
<div class=""><br class="">
</div>
<div class=""> crystal axes: (cart. coord. in units of alat)</div>
<div class=""> a(1) = ( 1.000000 0.000000 0.000000 ) </div>
<div class=""> a(2) = ( 0.000000 1.079227 0.000000 ) </div>
<div class=""> a(3) = ( 0.000000 -0.375481 1.988502 ) </div>
<div class=""><br class="">
</div>
<div class=""> reciprocal axes: (cart. coord. in units 2 pi/alat)</div>
<div class=""> b(1) = ( 1.000000 -0.000000 -0.000000 ) </div>
<div class=""> b(2) = ( 0.000000 0.926589 0.174964 ) </div>
<div class=""> b(3) = ( 0.000000 0.000000 0.502891 ) </div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> PseudoPot. # 1 for N read from file:</div>
<div class=""> /home/coralee/projects/def-jkopysci/coralee/.pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div class=""> MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd</div>
<div class=""> Pseudo is Projector augmented-wave + core cor, Zval = 5.0</div>
<div class=""> Generated using "atomic" code by A. Dal Corso v.5.1.2</div>
<div class=""> Shape of augmentation charge: PSQ</div>
<div class=""> Using radial grid of 1085 points, 4 beta functions with: </div>
<div class=""> l(1) = 0</div>
<div class=""> l(2) = 0</div>
<div class=""> l(3) = 1</div>
<div class=""> l(4) = 1</div>
<div class=""> Q(r) pseudized with 0 coefficients </div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> PseudoPot. # 2 for W read from file:</div>
<div class=""> /home/coralee/projects/def-jkopysci/coralee/.pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div class=""> MD5 check sum: f3acacb803c85a3663896168a67a7ce2</div>
<div class=""> Pseudo is Projector augmented-wave + core cor, Zval = 14.0</div>
<div class=""> Generated using "atomic" code by A. Dal Corso v.5.1.2</div>
<div class=""> Shape of augmentation charge: PSQ</div>
<div class=""> Using radial grid of 1273 points, 6 beta functions with: </div>
<div class=""> l(1) = 0</div>
<div class=""> l(2) = 0</div>
<div class=""> l(3) = 1</div>
<div class=""> l(4) = 1</div>
<div class=""> l(5) = 2</div>
<div class=""> l(6) = 2</div>
<div class=""> Q(r) pseudized with 0 coefficients </div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> atomic species valence mass pseudopotential</div>
<div class=""> N 5.00 14.00674 N( 1.00)</div>
<div class=""> W 14.00 183.84000 W( 1.00)</div>
<div class=""><br class="">
</div>
<div class=""> Starting magnetic structure </div>
<div class=""> atomic species magnetization</div>
<div class=""> N 0.200</div>
<div class=""> W 0.600</div>
<div class=""><br class="">
</div>
<div class=""> No symmetry found</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
<div class=""> Cartesian axes</div>
<div class=""><br class="">
</div>
<div class=""> site n. atom positions (alat units)</div>
<div class=""> 1 N tau( 1) = ( 0.2449591 0.0334843 1.1879065 )</div>
<div class=""> 2 N tau( 2) = ( 0.5782935 0.0334843 1.1879065 )</div>
<div class=""> 3 N tau( 3) = ( 0.9116279 0.0334843 1.1879065 )</div>
<div class=""> 4 N tau( 4) = ( 0.2449591 0.3932274 1.1879065 )</div>
<div class=""> 5 N tau( 5) = ( 0.5782935 0.3932274 1.1879065 )</div>
<div class=""> 6 N tau( 6) = ( 0.9116279 0.3932274 1.1879065 )</div>
<div class=""> 7 N tau( 7) = ( 0.2449591 0.7529707 1.1879065 )</div>
<div class=""> 8 N tau( 8) = ( 0.5782935 0.7529707 1.1879065 )</div>
<div class=""> 9 N tau( 9) = ( 0.9116279 0.7529707 1.1879065 )</div>
<div class=""> 10 W tau( 10) = ( 0.2449591 0.2104043 1.1807703 )</div>
<div class=""> 11 W tau( 11) = ( 0.5782935 0.2104043 1.1807703 )</div>
<div class=""> 12 W tau( 12) = ( 0.9116279 0.2104043 1.1807703 )</div>
<div class=""> 13 W tau( 13) = ( 0.2449591 0.5701475 1.1807703 )</div>
<div class=""> 14 W tau( 14) = ( 0.5782935 0.5701475 1.1807703 )</div>
<div class=""> 15 W tau( 15) = ( 0.9116279 0.5701475 1.1807703 )</div>
<div class=""> 16 W tau( 16) = ( 0.2449591 -0.1493389 1.1807703 )</div>
<div class=""> 17 W tau( 17) = ( 0.5782935 -0.1493389 1.1807703 )</div>
<div class=""> 18 W tau( 18) = ( 0.9116279 -0.1493389 1.1807703 )</div>
<div class=""> 19 N tau( 19) = ( 0.0782919 0.2490569 1.1583161 )</div>
<div class=""> 20 N tau( 20) = ( 0.4116263 0.2490569 1.1583161 )</div>
<div class=""> 21 N tau( 21) = ( 0.7449607 0.2490569 1.1583161 )</div>
<div class=""> 22 N tau( 22) = ( 0.0782919 0.6088001 1.1583161 )</div>
<div class=""> 23 N tau( 23) = ( 0.4116263 0.6088001 1.1583161 )</div>
<div class=""> 24 N tau( 24) = ( 0.7449607 0.6088001 1.1583161 )</div>
<div class=""> 25 N tau( 25) = ( 0.0782919 -0.1106863 1.1583161 )</div>
<div class=""> 26 N tau( 26) = ( 0.4116263 -0.1106863 1.1583161 )</div>
<div class=""> 27 N tau( 27) = ( 0.7449607 -0.1106863 1.1583161 )</div>
<div class=""> 28 W tau( 28) = ( 0.0782919 0.0627207 1.1540917 )</div>
<div class=""> 29 W tau( 29) = ( 0.4116263 0.0627207 1.1540917 )</div>
<div class=""> 30 W tau( 30) = ( 0.7449607 0.0627207 1.1540917 )</div>
<div class=""> 31 W tau( 31) = ( 0.0782919 0.4224638 1.1540917 )</div>
<div class=""> 32 W tau( 32) = ( 0.4116263 0.4224638 1.1540917 )</div>
<div class=""> 33 W tau( 33) = ( 0.7449607 0.4224638 1.1540917 )</div>
<div class=""> 34 W tau( 34) = ( 0.0782919 0.7822071 1.1540917 )</div>
<div class=""> 35 W tau( 35) = ( 0.4116263 0.7822071 1.1540917 )</div>
<div class=""> 36 W tau( 36) = ( 0.7449607 0.7822071 1.1540917 )</div>
<div class=""> 37 N tau( 37) = ( 0.2449591 0.2467315 1.0111585 )</div>
<div class=""> 38 N tau( 38) = ( 0.5782935 0.2467315 1.0111585 )</div>
<div class=""> 39 N tau( 39) = ( 0.9116279 0.2467315 1.0111585 )</div>
<div class=""> 40 N tau( 40) = ( 0.2449591 0.6064747 1.0111585 )</div>
<div class=""> 41 N tau( 41) = ( 0.5782935 0.6064747 1.0111585 )</div>
<div class=""> 42 N tau( 42) = ( 0.9116279 0.6064747 1.0111585 )</div>
<div class=""> 43 N tau( 43) = ( 0.2449591 -0.1130117 1.0111585 )</div>
<div class=""> 44 N tau( 44) = ( 0.5782935 -0.1130117 1.0111585 )</div>
<div class=""> 45 N tau( 45) = ( 0.9116279 -0.1130117 1.0111585 )</div>
<div class=""> 46 W tau( 46) = ( 0.2449591 0.0639083 1.0040224 )</div>
<div class=""> 47 W tau( 47) = ( 0.5782935 0.0639083 1.0040224 )</div>
<div class=""> 48 W tau( 48) = ( 0.9116279 0.0639083 1.0040224 )</div>
<div class=""> 49 W tau( 49) = ( 0.2449591 0.4236515 1.0040224 )</div>
<div class=""> 50 W tau( 50) = ( 0.5782935 0.4236515 1.0040224 )</div>
<div class=""> 51 W tau( 51) = ( 0.9116279 0.4236515 1.0040224 )</div>
<div class=""> 52 W tau( 52) = ( 0.2449591 0.7833947 1.0040224 )</div>
<div class=""> 53 W tau( 53) = ( 0.5782935 0.7833947 1.0040224 )</div>
<div class=""> 54 W tau( 54) = ( 0.9116279 0.7833947 1.0040224 )</div>
<div class=""> 55 N tau( 55) = ( 0.0782919 0.1025609 0.9815681 )</div>
<div class=""> 56 N tau( 56) = ( 0.4116263 0.1025609 0.9815681 )</div>
<div class=""> 57 N tau( 57) = ( 0.7449607 0.1025609 0.9815681 )</div>
<div class=""> 58 N tau( 58) = ( 0.0782919 0.4623041 0.9815681 )</div>
<div class=""> 59 N tau( 59) = ( 0.4116263 0.4623041 0.9815681 )</div>
<div class=""> 60 N tau( 60) = ( 0.7449607 0.4623041 0.9815681 )</div>
<div class=""> 61 N tau( 61) = ( 0.0782919 0.8220473 0.9815681 )</div>
<div class=""> 62 N tau( 62) = ( 0.4116263 0.8220473 0.9815681 )</div>
<div class=""> 63 N tau( 63) = ( 0.7449607 0.8220473 0.9815681 )</div>
<div class=""> 64 W tau( 64) = ( 0.0782919 0.2759679 0.9773436 )</div>
<div class=""> 65 W tau( 65) = ( 0.4116263 0.2759679 0.9773436 )</div>
<div class=""> 66 W tau( 66) = ( 0.7449607 0.2759679 0.9773436 )</div>
<div class=""> 67 W tau( 67) = ( 0.0782919 0.6357110 0.9773436 )</div>
<div class=""> 68 W tau( 68) = ( 0.4116263 0.6357110 0.9773436 )</div>
<div class=""> 69 W tau( 69) = ( 0.7449607 0.6357110 0.9773436 )</div>
<div class=""> 70 W tau( 70) = ( 0.0782919 -0.0837753 0.9773436 )</div>
<div class=""> 71 W tau( 71) = ( 0.4116263 -0.0837753 0.9773436 )</div>
<div class=""> 72 W tau( 72) = ( 0.7449607 -0.0837753 0.9773436 )</div>
<div class=""> 73 N tau( 73) = ( 0.2449591 0.1002355 0.8344106 )</div>
<div class=""> 74 N tau( 74) = ( 0.5782935 0.1002355 0.8344106 )</div>
<div class=""> 75 N tau( 75) = ( 0.9116279 0.1002355 0.8344106 )</div>
<div class=""> 76 N tau( 76) = ( 0.2449591 0.4599787 0.8344106 )</div>
<div class=""> 77 N tau( 77) = ( 0.5782935 0.4599787 0.8344106 )</div>
<div class=""> 78 N tau( 78) = ( 0.9116279 0.4599787 0.8344106 )</div>
<div class=""> 79 N tau( 79) = ( 0.2449591 0.8197219 0.8344106 )</div>
<div class=""> 80 N tau( 80) = ( 0.5782935 0.8197219 0.8344106 )</div>
<div class=""> 81 N tau( 81) = ( 0.9116279 0.8197219 0.8344106 )</div>
<div class=""> 82 W tau( 82) = ( 0.2449591 0.2771556 0.8272744 )</div>
<div class=""> 83 W tau( 83) = ( 0.5782935 0.2771556 0.8272744 )</div>
<div class=""> 84 W tau( 84) = ( 0.9116279 0.2771556 0.8272744 )</div>
<div class=""> 85 W tau( 85) = ( 0.2449591 0.6368987 0.8272744 )</div>
<div class=""> 86 W tau( 86) = ( 0.5782935 0.6368987 0.8272744 )</div>
<div class=""> 87 W tau( 87) = ( 0.9116279 0.6368987 0.8272744 )</div>
<div class=""> 88 W tau( 88) = ( 0.2449591 -0.0825876 0.8272744 )</div>
<div class=""> 89 W tau( 89) = ( 0.5782935 -0.0825876 0.8272744 )</div>
<div class=""> 90 W tau( 90) = ( 0.9116279 -0.0825876 0.8272744 )</div>
<div class=""> 91 N tau( 91) = ( 0.0782919 0.3158081 0.8048201 )</div>
<div class=""> 92 N tau( 92) = ( 0.4116263 0.3158081 0.8048201 )</div>
<div class=""> 93 N tau( 93) = ( 0.7449607 0.3158081 0.8048201 )</div>
<div class=""> 94 N tau( 94) = ( 0.0782919 0.6755513 0.8048201 )</div>
<div class=""> 95 N tau( 95) = ( 0.4116263 0.6755513 0.8048201 )</div>
<div class=""> 96 N tau( 96) = ( 0.7449607 0.6755513 0.8048201 )</div>
<div class=""> 97 N tau( 97) = ( 0.0782919 -0.0439351 0.8048201 )</div>
<div class=""> 98 N tau( 98) = ( 0.4116263 -0.0439351 0.8048201 )</div>
<div class=""> 99 N tau( 99) = ( 0.7449607 -0.0439351 0.8048201 )</div>
<div class=""> 100 W tau( 100) = ( 0.0782919 0.1294719 0.8005956 )</div>
<div class=""> 101 W tau( 101) = ( 0.4116263 0.1294719 0.8005956 )</div>
<div class=""> 102 W tau( 102) = ( 0.7449607 0.1294719 0.8005956 )</div>
<div class=""> 103 W tau( 103) = ( 0.0782919 0.4892151 0.8005956 )</div>
<div class=""> 104 W tau( 104) = ( 0.4116263 0.4892151 0.8005956 )</div>
<div class=""> 105 W tau( 105) = ( 0.7449607 0.4892151 0.8005956 )</div>
<div class=""> 106 W tau( 106) = ( 0.0782919 0.8489583 0.8005956 )</div>
<div class=""> 107 W tau( 107) = ( 0.4116263 0.8489583 0.8005956 )</div>
<div class=""> 108 W tau( 108) = ( 0.7449607 0.8489583 0.8005956 )</div>
<div class=""><br class="">
</div>
<div class=""> number of k points= 20 gaussian smearing, width (Ry)= 0.0200</div>
<div class=""> cart. coord. in units 2pi/alat</div>
<div class=""> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500</div>
<div class=""> k( 2) = ( 0.0000000 0.0000000 -0.2514456), wk = 0.0312500</div>
<div class=""> k( 3) = ( 0.0000000 0.2316473 0.0437410), wk = 0.0625000</div>
<div class=""> k( 4) = ( 0.0000000 0.2316473 -0.2077046), wk = 0.0625000</div>
<div class=""> k( 5) = ( 0.0000000 -0.4632946 -0.0874820), wk = 0.0312500</div>
<div class=""> k( 6) = ( 0.0000000 -0.4632946 -0.3389276), wk = 0.0312500</div>
<div class=""> k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0625000</div>
<div class=""> k( 8) = ( 0.2500000 -0.0000000 -0.2514456), wk = 0.0625000</div>
<div class=""> k( 9) = ( 0.2500000 0.2316473 0.0437410), wk = 0.0625000</div>
<div class=""> k( 10) = ( 0.2500000 0.2316473 -0.2077046), wk = 0.0625000</div>
<div class=""> k( 11) = ( 0.2500000 -0.4632946 -0.0874820), wk = 0.0625000</div>
<div class=""> k( 12) = ( 0.2500000 -0.4632946 -0.3389276), wk = 0.0625000</div>
<div class=""> k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500</div>
<div class=""> k( 14) = ( -0.5000000 0.0000000 -0.2514456), wk = 0.0312500</div>
<div class=""> k( 15) = ( -0.5000000 0.2316473 0.0437410), wk = 0.0625000</div>
<div class=""> k( 16) = ( -0.5000000 0.2316473 -0.2077046), wk = 0.0625000</div>
<div class=""> k( 17) = ( -0.5000000 -0.4632946 -0.0874820), wk = 0.0312500</div>
<div class=""> k( 18) = ( -0.5000000 -0.4632946 -0.3389276), wk = 0.0312500</div>
<div class=""> k( 19) = ( 0.2500000 -0.2316473 -0.0437410), wk = 0.0625000</div>
<div class=""> k( 20) = ( 0.2500000 -0.2316473 0.2077046), wk = 0.0625000</div>
<div class=""><br class="">
</div>
<div class=""> Dense grid: 4937277 G-vectors FFT dimensions: ( 180, 180, 360)</div>
<div class=""><br class="">
</div>
<div class=""> Smooth grid: 1363897 G-vectors FFT dimensions: ( 108, 120, 216)</div>
<div class=""><br class="">
</div>
<div class=""> Estimated max dynamical RAM per process > 822.84MB</div>
<div class=""><br class="">
</div>
<div class=""> Estimated total allocated dynamical RAM > 157984.52MB</div>
<div class=""> Generating pointlists ...</div>
<div class=""> new r_m : 0.0712 (alat units) 1.6801 (a.u.) for type 1</div>
<div class=""> new r_m : 0.0712 (alat units) 1.6801 (a.u.) for type 2</div>
<div class=""><br class="">
</div>
<div class=""> Initial potential from superposition of free atoms</div>
<div class=""> Check: negative starting charge=(component1): -0.003796</div>
<div class=""> Check: negative starting charge=(component2): -0.001451</div>
<div class=""><br class="">
</div>
<div class=""> starting charge 1025.96953, renormalised to 1026.00000</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 3.796E-03 1.451E-03</div>
<div class=""> Starting wfc are 918 randomized atomic wfcs + 208 random wfc</div>
<div class=""> Checking if some PAW data can be deallocated... </div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 4751.9 secs</div>
<div class=""><br class="">
</div>
<div class=""> per-process dynamical memory: 803.0 Mb</div>
<div class=""><br class="">
</div>
<div class=""> Self-consistent Calculation</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 1 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 1.00E-02, avg # of iterations = 6.0</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 6.953E-04 7.868E-04</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 23351.7 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42555.16796751 Ry</div>
<div class=""> Harris-Foulkes estimate = -42550.36117789 Ry</div>
<div class=""> estimated scf accuracy < 57.32919034 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 109.88 Bohr mag/cell</div>
<div class=""> absolute magnetization = 116.01 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 2 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 5.59E-03, avg # of iterations = 1.0</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 4.440E-01 5.544E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 34723.5 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42566.51797114 Ry</div>
<div class=""> Harris-Foulkes estimate = -42555.61896743 Ry</div>
<div class=""> estimated scf accuracy < 38.74664815 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 98.83 Bohr mag/cell</div>
<div class=""> absolute magnetization = 105.43 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 3 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 3.78E-03, avg # of iterations = 1.0</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 2.753E-01 4.497E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 46193.4 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42573.10825180 Ry</div>
<div class=""> Harris-Foulkes estimate = -42572.33641928 Ry</div>
<div class=""> estimated scf accuracy < 5.22136443 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 56.26 Bohr mag/cell</div>
<div class=""> absolute magnetization = 63.78 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 4 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 5.09E-04, avg # of iterations = 4.0</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 3.633E-01 6.030E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 58398.3 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42574.58913207 Ry</div>
<div class=""> Harris-Foulkes estimate = -42573.38098727 Ry</div>
<div class=""> estimated scf accuracy < 2.79922857 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 48.74 Bohr mag/cell</div>
<div class=""> absolute magnetization = 54.88 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 5 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 2.73E-04, avg # of iterations = 3.9</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 2.589E-01 4.702E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 70172.4 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42575.14986344 Ry</div>
<div class=""> Harris-Foulkes estimate = -42575.09373607 Ry</div>
<div class=""> estimated scf accuracy < 0.62237782 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 25.59 Bohr mag/cell</div>
<div class=""> absolute magnetization = 30.94 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 6 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 6.07E-05, avg # of iterations = 9.3</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 2.272E-01 4.162E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 82352.9 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42575.17230118 Ry</div>
<div class=""> Harris-Foulkes estimate = -42575.17893500 Ry</div>
<div class=""> estimated scf accuracy < 0.34524579 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 23.85 Bohr mag/cell</div>
<div class=""> absolute magnetization = 28.33 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 7 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 3.36E-05, avg # of iterations = 8.0</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 1.689E-01 3.452E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 94713.3 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42575.23709352 Ry</div>
<div class=""> Harris-Foulkes estimate = -42575.21670442 Ry</div>
<div class=""> estimated scf accuracy < 0.13650591 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 18.23 Bohr mag/cell</div>
<div class=""> absolute magnetization = 21.78 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 8 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> c_bands: 1 eigenvalues not converged</div>
<div class=""> c_bands: 1 eigenvalues not converged</div>
<div class=""> c_bands: 1 eigenvalues not converged</div>
<div class=""> c_bands: 2 eigenvalues not converged</div>
<div class=""> c_bands: 1 eigenvalues not converged</div>
<div class=""> c_bands: 1 eigenvalues not converged</div>
<div class=""> ethr = 1.33E-05, avg # of iterations = 8.9</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 1.297E-01 2.892E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 106805.0 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42575.25685529 Ry</div>
<div class=""> Harris-Foulkes estimate = -42575.24415399 Ry</div>
<div class=""> estimated scf accuracy < 0.10499572 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 15.73 Bohr mag/cell</div>
<div class=""> absolute magnetization = 19.04 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 9 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> c_bands: 1 eigenvalues not converged</div>
<div class=""> ethr = 1.02E-05, avg # of iterations = 6.3</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 6.484E-02 1.822E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 118619.3 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42575.27921586 Ry</div>
<div class=""> Harris-Foulkes estimate = -42575.26158760 Ry</div>
<div class=""> estimated scf accuracy < 0.08981127 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 13.58 Bohr mag/cell</div>
<div class=""> absolute magnetization = 16.91 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 10 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> c_bands: 1 eigenvalues not converged</div>
<div class=""> ethr = 8.75E-06, avg # of iterations = 9.7</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 5.914E-02 1.745E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 131971.2 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42575.29765056 Ry</div>
<div class=""> Harris-Foulkes estimate = -42575.28919286 Ry</div>
<div class=""> estimated scf accuracy < 0.06376959 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 10.94 Bohr mag/cell</div>
<div class=""> absolute magnetization = 13.79 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 11 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 6.22E-06, avg # of iterations = 1.2</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 9.939E-02 1.688E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 143533.1 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = -42575.27645193 Ry</div>
<div class=""> Harris-Foulkes estimate = -42575.29852410 Ry</div>
<div class=""> estimated scf accuracy < 0.06034618 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 10.93 Bohr mag/cell</div>
<div class=""> absolute magnetization = 13.52 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 12 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 5.88E-06, avg # of iterations = 7.5</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 1.002E-01 1.716E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 157530.0 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = <span style="background-color:rgb(255,255,0)" class="">-42575.29205060 Ry</span></div>
<div class=""> Harris-Foulkes estimate = -42575.29148194 Ry</div>
<div class=""> estimated scf accuracy < 0.03963888 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 7.43 Bohr mag/cell</div>
<div class=""> absolute magnetization = 10.69 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 13 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
<div class=""> ethr = 3.86E-06, avg # of iterations = 1.1</div>
<div class=""><br class="">
</div>
<div class=""> negative rho (up, down): 2.422E-01 2.642E-01</div>
<div class=""><br class="">
</div>
<div class=""> total cpu time spent up to now is 169045.0 secs</div>
<div class=""><br class="">
</div>
<div class=""> total energy = <span style="background-color:rgb(255,255,0)" class="">-42575.26308482 Ry</span></div>
<div class=""> Harris-Foulkes estimate = -42575.29243795 Ry</div>
<div class=""> estimated scf accuracy < 0.03645273 Ry</div>
<div class=""><br class="">
</div>
<div class=""> total magnetization = 6.80 Bohr mag/cell</div>
<div class=""> absolute magnetization = 10.44 Bohr mag/cell</div>
<div class=""><br class="">
</div>
<div class=""> iteration # 14 ecut= 50.39 Ry beta=0.16</div>
<div class=""> Davidson diagonalization with overlap</div>
</div>
</div>
<div class=""><br class="">
</div>
<div class="">As my calculations didn't converge after 48 hours, I made the system smaller (with less atoms) and decreased the K points. This is now my input file, do you think it will converge?:</div>
<div class=""><br class="">
</div>
<div class="">
<div class="">&CONTROL</div>
<div class=""> calculation = "relax"</div>
<div class=""> forc_conv_thr = 1.00000e-03</div>
<div class=""> max_seconds = 4.32000e+05</div>
<div class=""> nstep = 200</div>
<div class=""> pseudo_dir = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">&SYSTEM</div>
<div class=""> a = 8.32716e+00</div>
<div class=""> angle1(1) = 0.00000e+00</div>
<div class=""> angle1(2) = 0.00000e+00</div>
<div class=""> angle2(1) = 0.00000e+00</div>
<div class=""> angle2(2) = 0.00000e+00</div>
<div class=""> b = 8.98689e+00</div>
<div class=""> c = 2.52767e+01</div>
<div class=""> cosab = 6.12323e-17</div>
<div class=""> cosac = 6.12323e-17</div>
<div class=""> cosbc = -1.85547e-01</div>
<div class=""> degauss = 2.00000e-02</div>
<div class=""> ecutrho = 4.75221e+02</div>
<div class=""> ecutwfc = 5.03902e+01</div>
<div class=""> ibrav = 14</div>
<div class=""> nat = 48</div>
<div class=""> nbnd = 490</div>
<div class=""> nspin = 2</div>
<div class=""> ntyp = 2</div>
<div class=""> occupations = "smearing"</div>
<div class=""> smearing = "gaussian"</div>
<div class=""> starting_magnetization(1) = 2.00000e-01</div>
<div class=""> starting_magnetization(2) = 6.00000e-01</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">&ELECTRONS</div>
<div class=""> conv_thr = 1.00000e-06</div>
<div class=""> diagonalization = "david"</div>
<div class=""> electron_maxstep = 528</div>
<div class=""> mixing_beta = 1.58065e-01</div>
<div class=""> mixing_mode = "local-TF"</div>
<div class=""> startingpot = "atomic"</div>
<div class=""> startingwfc = "atomic+random"</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">&IONS</div>
<div class=""> ion_dynamics = "bfgs"</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">&CELL</div>
<div class="">/</div>
<div class=""><br class="">
</div>
<div class="">K_POINTS {automatic}</div>
<div class=""> 2 2 1 0 0 0</div>
<div class=""><br class="">
</div>
<div class="">ATOMIC_SPECIES</div>
<div class="">N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF</div>
<div class="">W 183.84000 W.pbe-spn-kjpaw_psl.1.0.0.UPF</div>
<div class=""><br class="">
</div>
<div class="">ATOMIC_POSITIONS {angstrom}</div>
<div class="">N 3.207882 2.672960 14.837784</div>
<div class="">N 7.371462 2.672960 14.837784</div>
<div class="">N 3.207882 -1.820484 14.837784</div>
<div class="">N 7.371462 -1.820484 14.837784</div>
<div class="">W 3.207882 4.882815 14.748648</div>
<div class="">W 7.371462 4.882815 14.748648</div>
<div class="">W 3.207882 0.389371 14.748648</div>
<div class="">W 7.371462 0.389371 14.748648</div>
<div class="">N 1.126093 5.365612 14.468179</div>
<div class="">N 5.289672 5.365612 14.468179</div>
<div class="">N 1.126093 0.872168 14.468179</div>
<div class="">N 5.289672 0.872168 14.468179</div>
<div class="">W 1.126093 3.038143 14.415413</div>
<div class="">W 5.289672 3.038143 14.415413</div>
<div class="">W 1.126093 -1.455301 14.415413</div>
<div class="">W 5.289672 -1.455301 14.415413</div>
<div class="">N 3.207882 5.336567 12.630078</div>
<div class="">N 7.371462 5.336567 12.630078</div>
<div class="">N 3.207882 0.843123 12.630078</div>
<div class="">N 7.371462 0.843123 12.630078</div>
<div class="">W 3.207882 3.052977 12.540942</div>
<div class="">W 7.371462 3.052977 12.540942</div>
<div class="">W 3.207882 -1.440467 12.540942</div>
<div class="">W 7.371462 -1.440467 12.540942</div>
<div class="">N 1.126093 3.535775 12.260473</div>
<div class="">N 5.289672 3.535775 12.260473</div>
<div class="">N 1.126093 -0.957669 12.260473</div>
<div class="">N 5.289672 -0.957669 12.260473</div>
<div class="">W 1.126093 5.701750 12.207706</div>
<div class="">W 5.289672 5.701750 12.207706</div>
<div class="">W 1.126093 1.208305 12.207706</div>
<div class="">W 5.289672 1.208305 12.207706</div>
<div class="">N 3.207882 3.506729 10.422372 0 0 0</div>
<div class="">N 7.371462 3.506729 10.422372 0 0 0</div>
<div class="">N 3.207882 -0.986715 10.422372 0 0 0</div>
<div class="">N 7.371462 -0.986715 10.422372 0 0 0</div>
<div class="">W 3.207882 5.716584 10.333236 0 0 0</div>
<div class="">W 7.371462 5.716584 10.333236 0 0 0</div>
<div class="">W 3.207882 1.223140 10.333236 0 0 0</div>
<div class="">W 7.371462 1.223140 10.333236 0 0 0</div>
<div class="">N 1.126093 6.199382 10.052766 0 0 0</div>
<div class="">N 5.289672 6.199382 10.052766 0 0 0</div>
<div class="">N 1.126093 1.705938 10.052766 0 0 0</div>
<div class="">N 5.289672 1.705938 10.052766 0 0 0</div>
<div class="">W 1.126093 3.871912 10.000000 0 0 0</div>
<div class="">W 5.289672 3.871912 10.000000 0 0 0</div>
<div class="">W 1.126093 -0.621532 10.000000 0 0 0</div>
<div class="">W 5.289672 -0.621532 10.000000 0 0 0</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
</div>
</div>
<div class=""><br class="">
</div>
</div>
</div>
</div>
<br class="">
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Sun, 21 Jun 2020 at 14:10, Ari P Seitsonen <<a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank" class="">Ari.P.Seitsonen@iki.fi</a>> wrote:<br class="">
</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">
<br class="">
Dear Coralie,<br class="">
<br class="">
Besides the concern of the possibly errorneous pseudo potential, I <br class="">
would recommend that you begin with a simpler system at the beginning if <br class="">
you are not yet familiar with the (periodic) DFT calculations, in <br class="">
particular the broadening, empty bands, choice of k points and so on.<br class="">
<br class="">
In particular here, it seems that you have been trying to use quite many <br class="">
k points in the directions corresponding to the surface plane (earlier <br class="">
2x2, now 4x4 will consume plenty of computing time), and in particular in <br class="">
the direction corresponding to the surface normal, where you have (in <br class="">
principle) no periodicity there is no need to specify more than "1" in the <br class="">
k points. I would also recommend to try if you can make the laterally 1x1 <br class="">
unit cell, without the adsorbate to converge, before going to such large a <br class="">
slab. Are you sure about the values of the 'starting_magnetization()' on <br class="">
the nitrogen and tungsten atoms - 60 % polarisation on the latter for <br class="">
example (please notice that this is in _relative_ units, so the tungsten <br class="">
atoms have a magnetic moment of 0.6 * 14 valence electrons in the <br class="">
initial electron density - the magnetisation is larger than the "true <br class="">
valence" of four electrons of W)? The initial electronic structure might <br class="">
be very far from the final, self-consistent one that you are trying to <br class="">
reach. What is the magnetic ordering in the bulk, is it ferro-magnetic?<br class="">
<br class="">
Greetings from Paris,<br class="">
<br class="">
apsi<br class="">
<br class="">
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br class="">
Ari Paavo Seitsonen / <a href="mailto:Ari.P.Seitsonen@iki.fi" target="_blank" class="">
Ari.P.Seitsonen@iki.fi</a> / <a href="http://www.iki.fi/~apsi/" rel="noreferrer" target="_blank" class="">
http://www.iki.fi/~apsi/</a><br class="">
<br class="">
<br class="">
On Fri, 19 Jun 2020, Coralie Khabbaz wrote:<br class="">
<br class="">
> Hello,<br class="">
> Thank you so much for your response. Do you think it will converge if I use the PAW pseudopotential instead of<br class="">
> the ultrasoft?<br class="">
> <br class="">
> On Fri, 19 Jun 2020 at 04:15, Andrea Urru <<a href="mailto:aurru@sissa.it" target="_blank" class="">aurru@sissa.it</a>> wrote:<br class="">
> Dear Coralie, <br class="">
> the issue you are facing is most likely due to the W pseudopotential, which gives convergence issues if<br class="">
> used in slab systems <br class="">
> with vacuum space, as reported here: <a href="https://dalcorso.github.io/pslibrary/PP_list.html" rel="noreferrer" target="_blank" class="">https://dalcorso.github.io/pslibrary/PP_list.html</a><br class="">
> <br class="">
> The behavior you describe might be due to a ghost state, but I am not deeply expert in pseudopotentials<br class="">
> and I cannot swear. <br class="">
> I would suggest you to try a different pseudopotential. If you wish to use Ultrasoft pseudopotentials you<br class="">
> may try the one from <br class="">
> Pslibrary 0.3.1. <br class="">
> <br class="">
> Best regards, <br class="">
> <br class="">
> Andrea Urru<br class="">
> <br class="">
> Ph. D. Student in Condensed Matter <br class="">
> SISSA - Trieste (Italy) <br class="">
><br class="">
> Il giorno 17 giu 2020, alle ore 23:31, Coralie Khabbaz <<a href="mailto:khabbaz.coralie@gmail.com" target="_blank" class="">khabbaz.coralie@gmail.com</a>> ha<br class="">
> scritto:<br class="">
> <br class="">
> Hello,<br class="">
> I am doing an scf calculation on a tungsten nitride (WN) slab (catalyst), with a methane molecule 5<br class="">
> Angstrom away from the surface. The energy values are not converging, even after 533 iterations.<br class="">
> The energy values are very negative, and then they increase to a positive value then decrease a lot<br class="">
> again. Before building the supercell, I had a WN unit cell with 433 K-points. Then, I built the<br class="">
> super cell by using a scaling of 333 and miller indices of 100. I tried using K points of 111 and<br class="">
> 222 for my super cell, but the calculations didn't converge for both. <br class="">
> <br class="">
> This is the input file I am using:<br class="">
> <br class="">
> &CONTROL<br class="">
> calculation = "scf"<br class="">
> max_seconds = 1.72800e+05<br class="">
> pseudo_dir = "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"<br class="">
> restart_mode = "from_scratch"<br class="">
> /<br class="">
> <br class="">
> &SYSTEM<br class="">
> a = 1.24907e+01<br class="">
> angle1(1) = 0.00000e+00<br class="">
> angle1(2) = 0.00000e+00<br class="">
> angle2(1) = 0.00000e+00<br class="">
> angle2(2) = 0.00000e+00<br class="">
> b = 1.34803e+01<br class="">
> c = 2.52767e+01<br class="">
> cosab = 6.12323e-17<br class="">
> cosac = 6.12323e-17<br class="">
> cosbc = -1.85547e-01<br class="">
> degauss = 1.00000e-02<br class="">
> ecutrho = 4.50000e+02<br class="">
> ecutwfc = 5.00000e+01<br class="">
> ibrav = 14<br class="">
> nat = 113<br class="">
> nspin = 2<br class="">
> ntyp = 4<br class="">
> occupations = "smearing"<br class="">
> smearing = "gaussian"<br class="">
> starting_magnetization(1) = 2.00000e-01<br class="">
> starting_magnetization(2) = 6.00000e-01<br class="">
> starting_magnetization(3) = 0.00000e+00<br class="">
> starting_magnetization(4) = 0.00000e+00<br class="">
> /<br class="">
> <br class="">
> &ELECTRONS<br class="">
> conv_thr = 1.00000e-06<br class="">
> diagonalization = "david"<br class="">
> electron_maxstep = 528<br class="">
> mixing_beta = 4.00000e-01<br class="">
> startingpot = "atomic"<br class="">
> startingwfc = "atomic+random"<br class="">
> /<br class="">
> <br class="">
> K_POINTS {automatic}<br class="">
> 4 4 2 0 0 0<br class="">
> <br class="">
> ATOMIC_SPECIES<br class="">
> N 14.00674 N.pbe-n-rrkjus_psl.1.0.0.UPF<br class="">
> W 183.84000 W.pbe-spn-rrkjus_psl.1.0.0.UPF<br class="">
> C 12.01070 C.pbe-n-rrkjus_psl.1.0.0.UPF<br class="">
> H 1.00794 H.pbe-rrkjus_psl.1.0.0.UPF<br class="">
> <br class="">
> ATOMIC_POSITIONS {angstrom}<br class="">
> N 2.481849 0.418242 14.837784<br class="">
> N 6.645429 0.418242 14.837784<br class="">
> N 10.809008 0.418242 14.837784<br class="">
> N 2.481849 4.911686 14.837784<br class="">
> N 6.645429 4.911686 14.837784<br class="">
> N 10.809008 4.911686 14.837784<br class="">
> N 2.481849 9.405131 14.837784<br class="">
> N 6.645429 9.405131 14.837784<br class="">
> N 10.809008 9.405131 14.837784<br class="">
> W 2.481849 2.628097 14.748648<br class="">
> W 6.645429 2.628097 14.748648<br class="">
> W 10.809008 2.628097 14.748648<br class="">
> W 2.481849 7.121541 14.748648<br class="">
> W 6.645429 7.121541 14.748648<br class="">
> W 10.809008 7.121541 14.748648<br class="">
> W 2.481849 -1.865347 14.748648<br class="">
> W 6.645429 -1.865347 14.748648<br class="">
> W 10.809008 -1.865347 14.748648<br class="">
> N 0.400059 3.110895 14.468179<br class="">
> N 4.563639 3.110895 14.468179<br class="">
> N 8.727218 3.110895 14.468179<br class="">
> N 0.400059 7.604339 14.468179<br class="">
> N 4.563639 7.604339 14.468179<br class="">
> N 8.727218 7.604339 14.468179<br class="">
> N 0.400059 -1.382549 14.468179<br class="">
> N 4.563639 -1.382549 14.468179<br class="">
> N 8.727218 -1.382549 14.468179<br class="">
> W 0.400059 0.783425 14.415413<br class="">
> W 4.563639 0.783425 14.415413<br class="">
> W 8.727218 0.783425 14.415413<br class="">
> W 0.400059 5.276869 14.415413<br class="">
> W 4.563639 5.276869 14.415413<br class="">
> W 8.727218 5.276869 14.415413<br class="">
> W 0.400059 9.770314 14.415413<br class="">
> W 4.563639 9.770314 14.415413<br class="">
> W 8.727218 9.770314 14.415413<br class="">
> N 2.481849 3.081849 12.630078 0 0 0<br class="">
> N 6.645429 3.081849 12.630078 0 0 0<br class="">
> N 10.809008 3.081849 12.630078 0 0 0<br class="">
> N 2.481849 7.575293 12.630078 0 0 0<br class="">
> N 6.645429 7.575293 12.630078 0 0 0<br class="">
> N 10.809008 7.575293 12.630078 0 0 0<br class="">
> N 2.481849 -1.411595 12.630078 0 0 0<br class="">
> N 6.645429 -1.411595 12.630078 0 0 0<br class="">
> N 10.809008 -1.411595 12.630078 0 0 0<br class="">
> W 2.481849 0.798260 12.540942 0 0 0<br class="">
> W 6.645429 0.798260 12.540942 0 0 0<br class="">
> W 10.809008 0.798260 12.540942 0 0 0<br class="">
> W 2.481849 5.291704 12.540942 0 0 0<br class="">
> W 6.645429 5.291704 12.540942 0 0 0<br class="">
> W 10.809008 5.291704 12.540942 0 0 0<br class="">
> W 2.481849 9.785148 12.540942 0 0 0<br class="">
> W 6.645429 9.785148 12.540942 0 0 0<br class="">
> W 10.809008 9.785148 12.540942 0 0 0<br class="">
> N 0.400059 1.281057 12.260473 0 0 0<br class="">
> N 4.563639 1.281057 12.260473 0 0 0<br class="">
> N 8.727218 1.281057 12.260473 0 0 0<br class="">
> N 0.400059 5.774502 12.260473 0 0 0<br class="">
> N 4.563639 5.774502 12.260473 0 0 0<br class="">
> N 8.727218 5.774502 12.260473 0 0 0<br class="">
> N 0.400059 10.267946 12.260473 0 0 0<br class="">
> N 4.563639 10.267946 12.260473 0 0 0<br class="">
> N 8.727218 10.267946 12.260473 0 0 0<br class="">
> W 0.400059 3.447032 12.207706 0 0 0<br class="">
> W 4.563639 3.447032 12.207706 0 0 0<br class="">
> W 8.727218 3.447032 12.207706 0 0 0<br class="">
> W 0.400059 7.940476 12.207706 0 0 0<br class="">
> W 4.563639 7.940476 12.207706 0 0 0<br class="">
> W 8.727218 7.940476 12.207706 0 0 0<br class="">
> W 0.400059 -1.046412 12.207706 0 0 0<br class="">
> W 4.563639 -1.046412 12.207706 0 0 0<br class="">
> W 8.727218 -1.046412 12.207706 0 0 0<br class="">
> N 2.481849 1.252012 10.422372 0 0 0<br class="">
> N 6.645429 1.252012 10.422372 0 0 0<br class="">
> N 10.809008 1.252012 10.422372 0 0 0<br class="">
> N 2.481849 5.745456 10.422372 0 0 0<br class="">
> N 6.645429 5.745456 10.422372 0 0 0<br class="">
> N 10.809008 5.745456 10.422372 0 0 0<br class="">
> N 2.481849 10.238900 10.422372 0 0 0<br class="">
> N 6.645429 10.238900 10.422372 0 0 0<br class="">
> N 10.809008 10.238900 10.422372 0 0 0<br class="">
> W 2.481849 3.461867 10.333236 0 0 0<br class="">
> W 6.645429 3.461867 10.333236 0 0 0<br class="">
> W 10.809008 3.461867 10.333236 0 0 0<br class="">
> W 2.481849 7.955311 10.333236 0 0 0<br class="">
> W 6.645429 7.955311 10.333236 0 0 0<br class="">
> W 10.809008 7.955311 10.333236 0 0 0<br class="">
> W 2.481849 -1.031577 10.333236 0 0 0<br class="">
> W 6.645429 -1.031577 10.333236 0 0 0<br class="">
> W 10.809008 -1.031577 10.333236 0 0 0<br class="">
> N 0.400059 3.944664 10.052766 0 0 0<br class="">
> N 4.563639 3.944664 10.052766 0 0 0<br class="">
> N 8.727218 3.944664 10.052766 0 0 0<br class="">
> N 0.400059 8.438108 10.052766 0 0 0<br class="">
> N 4.563639 8.438108 10.052766 0 0 0<br class="">
> N 8.727218 8.438108 10.052766 0 0 0<br class="">
> N 0.400059 -0.548780 10.052766 0 0 0<br class="">
> N 4.563639 -0.548780 10.052766 0 0 0<br class="">
> N 8.727218 -0.548780 10.052766 0 0 0<br class="">
> W 0.400059 1.617195 10.000000 0 0 0<br class="">
> W 4.563639 1.617195 10.000000 0 0 0<br class="">
> W 8.727218 1.617195 10.000000 0 0 0<br class="">
> W 0.400059 6.110639 10.000000 0 0 0<br class="">
> W 4.563639 6.110639 10.000000 0 0 0<br class="">
> W 8.727218 6.110639 10.000000 0 0 0<br class="">
> W 0.400059 10.604083 10.000000 0 0 0<br class="">
> W 4.563639 10.604083 10.000000 0 0 0<br class="">
> W 8.727218 10.604083 10.000000 0 0 0<br class="">
> C 10.809008 2.628097 19.750000<br class="">
> H 10.177000 1.997000 20.383000<br class="">
> H 11.443000 1.997000 19.117000<br class="">
> H 10.177000 3.263000 19.117000<br class="">
> H 11.443000 3.263000 20.383000<br class="">
> <br class="">
> _______________________________________________<br class="">
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">
users@lists.quantum-espresso.org</a><br class="">
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">
https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class="">
> <br class="">
> <br class="">
> _______________________________________________<br class="">
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">
users@lists.quantum-espresso.org</a><br class="">
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">
https://lists.quantum-espresso.org/mailman/listinfo/users</a><br class="">
> <br class="">
> <br class="">
>_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank" class="">
users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote>
</div>
</div>
</div>
_______________________________________________<br class="">
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" class="">www.max-centre.eu/quantum-espresso</a>)<br class="">
users mailing list <a href="mailto:users@lists.quantum-espresso.org" class="">users@lists.quantum-espresso.org</a><br class="">
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" class="">https://lists.quantum-espresso.org/mailman/listinfo/users</a></div>
</blockquote>
</div>
<br class="">
</div>
</body>
</html>