<div dir="ltr"><div dir="ltr"><div dir="ltr">Hello,<div><br></div><div>Taking into consideration what you and Ari said, I changed my input file to this (decreased the number of atoms and decreased the K points). Do you think it will converge?</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 = 200</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 = 14</div><div> nat = 48</div><div> nbnd = 490</div><div> nspin = 2</div><div> ntyp = 2</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>/</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 = 1.58065e-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><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div>N 3.207882 2.672960 14.837784</div><div>N 7.371462 2.672960 14.837784</div><div>N 3.207882 -1.820484 14.837784</div><div>N 7.371462 -1.820484 14.837784</div><div>W 3.207882 4.882815 14.748648</div><div>W 7.371462 4.882815 14.748648</div><div>W 3.207882 0.389371 14.748648</div><div>W 7.371462 0.389371 14.748648</div><div>N 1.126093 5.365612 14.468179</div><div>N 5.289672 5.365612 14.468179</div><div>N 1.126093 0.872168 14.468179</div><div>N 5.289672 0.872168 14.468179</div><div>W 1.126093 3.038143 14.415413</div><div>W 5.289672 3.038143 14.415413</div><div>W 1.126093 -1.455301 14.415413</div><div>W 5.289672 -1.455301 14.415413</div><div>N 3.207882 5.336567 12.630078</div><div>N 7.371462 5.336567 12.630078</div><div>N 3.207882 0.843123 12.630078</div><div>N 7.371462 0.843123 12.630078</div><div>W 3.207882 3.052977 12.540942</div><div>W 7.371462 3.052977 12.540942</div><div>W 3.207882 -1.440467 12.540942</div><div>W 7.371462 -1.440467 12.540942</div><div>N 1.126093 3.535775 12.260473</div><div>N 5.289672 3.535775 12.260473</div><div>N 1.126093 -0.957669 12.260473</div><div>N 5.289672 -0.957669 12.260473</div><div>W 1.126093 5.701750 12.207706</div><div>W 5.289672 5.701750 12.207706</div><div>W 1.126093 1.208305 12.207706</div><div>W 5.289672 1.208305 12.207706</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><br></div><div><br></div></div><div><br></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 27 Jun 2020 at 09:58, Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@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">> After 48 hours of computation, it didn't converge. However, I noticed <br>
> that the energy values are close together and maybe the calculation <br>
> needed more time. I am thinking of submitting the calculation again but <br>
> with a time limit of 5 days. Do you think this could work?<br>
<br>
No.<br>
<br>
Your computer only managed to do 13 SCF steps, it would take maybe <br>
30-steps to reach SCF convergence and compute the total energy and force <br>
for the first step of vc-relax optimisation. It will take maybe 50 steps <br>
to find the optimal positions of all the atoms.<br>
<br>
You should also read carefully the email from Ari, it would take less <br>
than 5 days and save you a lot of (computing) time.<br>
<br>
cheers<br>
<br>
<br>
> <br>
> This is the output file I get:<br>
> <br>
> Message from routine get_command_line:<br>
> unexpected argument # 2 :-i<br>
> <br>
> Program PWSCF v.6.1 (svn rev. 13369) starts on 25Jun2020 at 1:52:57<br>
> <br>
> This program is part of the open-source Quantum ESPRESSO suite<br>
> for quantum simulation of materials; please cite<br>
> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
> URL <a href="http://www.quantum-espresso.org" rel="noreferrer" target="_blank">http://www.quantum-espresso.org</a>",<br>
> in publications or presentations arising from this work. More <br>
> details at<br>
> <a href="http://www.quantum-espresso.org/quote" rel="noreferrer" target="_blank">http://www.quantum-espresso.org/quote</a><br>
> <br>
> Parallel version (MPI), running on 192 processors<br>
> R & G space division: proc/nbgrp/npool/nimage = 192<br>
> Waiting for input...<br>
> Reading input from standard input<br>
> Warning: card &CELL ignored<br>
> Warning: card / ignored<br>
> <br>
> Current dimensions of program PWSCF are:<br>
> Max number of different atomic species (ntypx) = 10<br>
> Max number of k-points (npk) = 40000<br>
> Max angular momentum in pseudopotentials (lmaxx) = 3<br>
> file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S <br>
> renormalized<br>
> file W.pbe-spn-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S <br>
> 5P 5D renormalized<br>
> <br>
> Subspace diagonalization in iterative solution of the eigenvalue <br>
> problem:<br>
> one sub-group per band group will be used<br>
> scalapack distributed-memory algorithm (size of sub-group: 9* 9 <br>
> procs)<br>
> <br>
> Found symmetry operation: I + ( 0.3333 0.0000 0.0000)<br>
> This is a supercell, fractional translations are disabled<br>
> Parallelization info<br>
> --------------------<br>
> sticks: dense smooth PW G-vecs: dense smooth PW<br>
> Min 118 50 13 25709 7098 961<br>
> Max 119 51 14 25727 7111 972<br>
> Sum 22735 9653 2565 4937277 1363897 185539<br>
> <br>
> <br>
> bravais-lattice index = 14<br>
> lattice parameter (alat) = 23.6040 a.u.<br>
> unit-cell volume = 28222.5153 (a.u.)^3<br>
> number of atoms/cell = 108<br>
> number of atomic types = 2<br>
> number of electrons = 1026.00<br>
> number of Kohn-Sham states= 1126<br>
> kinetic-energy cutoff = 50.3902 Ry<br>
> charge density cutoff = 475.2210 Ry<br>
> convergence threshold = 1.0E-06<br>
> mixing beta = 0.1581<br>
> number of iterations used = 8 local-TF mixing<br>
> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0)<br>
> nstep = 100<br>
> <br>
> <br>
> celldm(1)= 23.604002 celldm(2)= 1.079227 celldm(3)= 2.023642<br>
> celldm(4)= -0.185547 celldm(5)= 0.000000 celldm(6)= 0.000000<br>
> <br>
> crystal axes: (cart. coord. in units of alat)<br>
> a(1) = ( 1.000000 0.000000 0.000000 )<br>
> a(2) = ( 0.000000 1.079227 0.000000 )<br>
> a(3) = ( 0.000000 -0.375481 1.988502 )<br>
> <br>
> reciprocal axes: (cart. coord. in units 2 pi/alat)<br>
> b(1) = ( 1.000000 -0.000000 -0.000000 )<br>
> b(2) = ( 0.000000 0.926589 0.174964 )<br>
> b(3) = ( 0.000000 0.000000 0.502891 )<br>
> <br>
> <br>
> PseudoPot. # 1 for N read from file:<br>
> <br>
> /home/coralee/projects/def-jkopysci/coralee/.pseudopot/N.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> MD5 check sum: e0e4e94a9c4025c5b51bd7d8793849bd<br>
> Pseudo is Projector augmented-wave + core cor, Zval = 5.0<br>
> Generated using "atomic" code by A. Dal Corso v.5.1.2<br>
> Shape of augmentation charge: PSQ<br>
> Using radial grid of 1085 points, 4 beta functions with:<br>
> l(1) = 0<br>
> l(2) = 0<br>
> l(3) = 1<br>
> l(4) = 1<br>
> Q(r) pseudized with 0 coefficients<br>
> <br>
> <br>
> PseudoPot. # 2 for W read from file:<br>
> <br>
> /home/coralee/projects/def-jkopysci/coralee/.pseudopot/W.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
> MD5 check sum: f3acacb803c85a3663896168a67a7ce2<br>
> Pseudo is Projector augmented-wave + core cor, Zval = 14.0<br>
> Generated using "atomic" code by A. Dal Corso v.5.1.2<br>
> Shape of augmentation charge: PSQ<br>
> Using radial grid of 1273 points, 6 beta functions with:<br>
> l(1) = 0<br>
> l(2) = 0<br>
> l(3) = 1<br>
> l(4) = 1<br>
> l(5) = 2<br>
> l(6) = 2<br>
> Q(r) pseudized with 0 coefficients<br>
> <br>
> <br>
> atomic species valence mass pseudopotential<br>
> N 5.00 14.00674 N( 1.00)<br>
> W 14.00 183.84000 W( 1.00)<br>
> <br>
> Starting magnetic structure<br>
> atomic species magnetization<br>
> N 0.200<br>
> W 0.600<br>
> <br>
> No symmetry found<br>
> <br>
> <br>
> <br>
> Cartesian axes<br>
> <br>
> site n. atom positions (alat units)<br>
> 1 N tau( 1) = ( 0.2449591 0.0334843 <br>
> 1.1879065 )<br>
> 2 N tau( 2) = ( 0.5782935 0.0334843 <br>
> 1.1879065 )<br>
> 3 N tau( 3) = ( 0.9116279 0.0334843 <br>
> 1.1879065 )<br>
> 4 N tau( 4) = ( 0.2449591 0.3932274 <br>
> 1.1879065 )<br>
> 5 N tau( 5) = ( 0.5782935 0.3932274 <br>
> 1.1879065 )<br>
> 6 N tau( 6) = ( 0.9116279 0.3932274 <br>
> 1.1879065 )<br>
> 7 N tau( 7) = ( 0.2449591 0.7529707 <br>
> 1.1879065 )<br>
> 8 N tau( 8) = ( 0.5782935 0.7529707 <br>
> 1.1879065 )<br>
> 9 N tau( 9) = ( 0.9116279 0.7529707 <br>
> 1.1879065 )<br>
> 10 W tau( 10) = ( 0.2449591 0.2104043 <br>
> 1.1807703 )<br>
> 11 W tau( 11) = ( 0.5782935 0.2104043 <br>
> 1.1807703 )<br>
> 12 W tau( 12) = ( 0.9116279 0.2104043 <br>
> 1.1807703 )<br>
> 13 W tau( 13) = ( 0.2449591 0.5701475 <br>
> 1.1807703 )<br>
> 14 W tau( 14) = ( 0.5782935 0.5701475 <br>
> 1.1807703 )<br>
> 15 W tau( 15) = ( 0.9116279 0.5701475 <br>
> 1.1807703 )<br>
> 16 W tau( 16) = ( 0.2449591 -0.1493389 <br>
> 1.1807703 )<br>
> 17 W tau( 17) = ( 0.5782935 -0.1493389 <br>
> 1.1807703 )<br>
> 18 W tau( 18) = ( 0.9116279 -0.1493389 <br>
> 1.1807703 )<br>
> 19 N tau( 19) = ( 0.0782919 0.2490569 <br>
> 1.1583161 )<br>
> 20 N tau( 20) = ( 0.4116263 0.2490569 <br>
> 1.1583161 )<br>
> 21 N tau( 21) = ( 0.7449607 0.2490569 <br>
> 1.1583161 )<br>
> 22 N tau( 22) = ( 0.0782919 0.6088001 <br>
> 1.1583161 )<br>
> 23 N tau( 23) = ( 0.4116263 0.6088001 <br>
> 1.1583161 )<br>
> 24 N tau( 24) = ( 0.7449607 0.6088001 <br>
> 1.1583161 )<br>
> 25 N tau( 25) = ( 0.0782919 -0.1106863 <br>
> 1.1583161 )<br>
> 26 N tau( 26) = ( 0.4116263 -0.1106863 <br>
> 1.1583161 )<br>
> 27 N tau( 27) = ( 0.7449607 -0.1106863 <br>
> 1.1583161 )<br>
> 28 W tau( 28) = ( 0.0782919 0.0627207 <br>
> 1.1540917 )<br>
> 29 W tau( 29) = ( 0.4116263 0.0627207 <br>
> 1.1540917 )<br>
> 30 W tau( 30) = ( 0.7449607 0.0627207 <br>
> 1.1540917 )<br>
> 31 W tau( 31) = ( 0.0782919 0.4224638 <br>
> 1.1540917 )<br>
> 32 W tau( 32) = ( 0.4116263 0.4224638 <br>
> 1.1540917 )<br>
> 33 W tau( 33) = ( 0.7449607 0.4224638 <br>
> 1.1540917 )<br>
> 34 W tau( 34) = ( 0.0782919 0.7822071 <br>
> 1.1540917 )<br>
> 35 W tau( 35) = ( 0.4116263 0.7822071 <br>
> 1.1540917 )<br>
> 36 W tau( 36) = ( 0.7449607 0.7822071 <br>
> 1.1540917 )<br>
> 37 N tau( 37) = ( 0.2449591 0.2467315 <br>
> 1.0111585 )<br>
> 38 N tau( 38) = ( 0.5782935 0.2467315 <br>
> 1.0111585 )<br>
> 39 N tau( 39) = ( 0.9116279 0.2467315 <br>
> 1.0111585 )<br>
> 40 N tau( 40) = ( 0.2449591 0.6064747 <br>
> 1.0111585 )<br>
> 41 N tau( 41) = ( 0.5782935 0.6064747 <br>
> 1.0111585 )<br>
> 42 N tau( 42) = ( 0.9116279 0.6064747 <br>
> 1.0111585 )<br>
> 43 N tau( 43) = ( 0.2449591 -0.1130117 <br>
> 1.0111585 )<br>
> 44 N tau( 44) = ( 0.5782935 -0.1130117 <br>
> 1.0111585 )<br>
> 45 N tau( 45) = ( 0.9116279 -0.1130117 <br>
> 1.0111585 )<br>
> 46 W tau( 46) = ( 0.2449591 0.0639083 <br>
> 1.0040224 )<br>
> 47 W tau( 47) = ( 0.5782935 0.0639083 <br>
> 1.0040224 )<br>
> 48 W tau( 48) = ( 0.9116279 0.0639083 <br>
> 1.0040224 )<br>
> 49 W tau( 49) = ( 0.2449591 0.4236515 <br>
> 1.0040224 )<br>
> 50 W tau( 50) = ( 0.5782935 0.4236515 <br>
> 1.0040224 )<br>
> 51 W tau( 51) = ( 0.9116279 0.4236515 <br>
> 1.0040224 )<br>
> 52 W tau( 52) = ( 0.2449591 0.7833947 <br>
> 1.0040224 )<br>
> 53 W tau( 53) = ( 0.5782935 0.7833947 <br>
> 1.0040224 )<br>
> 54 W tau( 54) = ( 0.9116279 0.7833947 <br>
> 1.0040224 )<br>
> 55 N tau( 55) = ( 0.0782919 0.1025609 <br>
> 0.9815681 )<br>
> 56 N tau( 56) = ( 0.4116263 0.1025609 <br>
> 0.9815681 )<br>
> 57 N tau( 57) = ( 0.7449607 0.1025609 <br>
> 0.9815681 )<br>
> 58 N tau( 58) = ( 0.0782919 0.4623041 <br>
> 0.9815681 )<br>
> 59 N tau( 59) = ( 0.4116263 0.4623041 <br>
> 0.9815681 )<br>
> 60 N tau( 60) = ( 0.7449607 0.4623041 <br>
> 0.9815681 )<br>
> 61 N tau( 61) = ( 0.0782919 0.8220473 <br>
> 0.9815681 )<br>
> 62 N tau( 62) = ( 0.4116263 0.8220473 <br>
> 0.9815681 )<br>
> 63 N tau( 63) = ( 0.7449607 0.8220473 <br>
> 0.9815681 )<br>
> 64 W tau( 64) = ( 0.0782919 0.2759679 <br>
> 0.9773436 )<br>
> 65 W tau( 65) = ( 0.4116263 0.2759679 <br>
> 0.9773436 )<br>
> 66 W tau( 66) = ( 0.7449607 0.2759679 <br>
> 0.9773436 )<br>
> 67 W tau( 67) = ( 0.0782919 0.6357110 <br>
> 0.9773436 )<br>
> 68 W tau( 68) = ( 0.4116263 0.6357110 <br>
> 0.9773436 )<br>
> 69 W tau( 69) = ( 0.7449607 0.6357110 <br>
> 0.9773436 )<br>
> 70 W tau( 70) = ( 0.0782919 -0.0837753 <br>
> 0.9773436 )<br>
> 71 W tau( 71) = ( 0.4116263 -0.0837753 <br>
> 0.9773436 )<br>
> 72 W tau( 72) = ( 0.7449607 -0.0837753 <br>
> 0.9773436 )<br>
> 73 N tau( 73) = ( 0.2449591 0.1002355 <br>
> 0.8344106 )<br>
> 74 N tau( 74) = ( 0.5782935 0.1002355 <br>
> 0.8344106 )<br>
> 75 N tau( 75) = ( 0.9116279 0.1002355 <br>
> 0.8344106 )<br>
> 76 N tau( 76) = ( 0.2449591 0.4599787 <br>
> 0.8344106 )<br>
> 77 N tau( 77) = ( 0.5782935 0.4599787 <br>
> 0.8344106 )<br>
> 78 N tau( 78) = ( 0.9116279 0.4599787 <br>
> 0.8344106 )<br>
> 79 N tau( 79) = ( 0.2449591 0.8197219 <br>
> 0.8344106 )<br>
> 80 N tau( 80) = ( 0.5782935 0.8197219 <br>
> 0.8344106 )<br>
> 81 N tau( 81) = ( 0.9116279 0.8197219 <br>
> 0.8344106 )<br>
> 82 W tau( 82) = ( 0.2449591 0.2771556 <br>
> 0.8272744 )<br>
> 83 W tau( 83) = ( 0.5782935 0.2771556 <br>
> 0.8272744 )<br>
> 84 W tau( 84) = ( 0.9116279 0.2771556 <br>
> 0.8272744 )<br>
> 85 W tau( 85) = ( 0.2449591 0.6368987 <br>
> 0.8272744 )<br>
> 86 W tau( 86) = ( 0.5782935 0.6368987 <br>
> 0.8272744 )<br>
> 87 W tau( 87) = ( 0.9116279 0.6368987 <br>
> 0.8272744 )<br>
> 88 W tau( 88) = ( 0.2449591 -0.0825876 <br>
> 0.8272744 )<br>
> 89 W tau( 89) = ( 0.5782935 -0.0825876 <br>
> 0.8272744 )<br>
> 90 W tau( 90) = ( 0.9116279 -0.0825876 <br>
> 0.8272744 )<br>
> 91 N tau( 91) = ( 0.0782919 0.3158081 <br>
> 0.8048201 )<br>
> 92 N tau( 92) = ( 0.4116263 0.3158081 <br>
> 0.8048201 )<br>
> 93 N tau( 93) = ( 0.7449607 0.3158081 <br>
> 0.8048201 )<br>
> 94 N tau( 94) = ( 0.0782919 0.6755513 <br>
> 0.8048201 )<br>
> 95 N tau( 95) = ( 0.4116263 0.6755513 <br>
> 0.8048201 )<br>
> 96 N tau( 96) = ( 0.7449607 0.6755513 <br>
> 0.8048201 )<br>
> 97 N tau( 97) = ( 0.0782919 -0.0439351 <br>
> 0.8048201 )<br>
> 98 N tau( 98) = ( 0.4116263 -0.0439351 <br>
> 0.8048201 )<br>
> 99 N tau( 99) = ( 0.7449607 -0.0439351 <br>
> 0.8048201 )<br>
> 100 W tau( 100) = ( 0.0782919 0.1294719 <br>
> 0.8005956 )<br>
> 101 W tau( 101) = ( 0.4116263 0.1294719 <br>
> 0.8005956 )<br>
> 102 W tau( 102) = ( 0.7449607 0.1294719 <br>
> 0.8005956 )<br>
> 103 W tau( 103) = ( 0.0782919 0.4892151 <br>
> 0.8005956 )<br>
> 104 W tau( 104) = ( 0.4116263 0.4892151 <br>
> 0.8005956 )<br>
> 105 W tau( 105) = ( 0.7449607 0.4892151 <br>
> 0.8005956 )<br>
> 106 W tau( 106) = ( 0.0782919 0.8489583 <br>
> 0.8005956 )<br>
> 107 W tau( 107) = ( 0.4116263 0.8489583 <br>
> 0.8005956 )<br>
> 108 W tau( 108) = ( 0.7449607 0.8489583 <br>
> 0.8005956 )<br>
> <br>
> number of k points= 20 gaussian smearing, width (Ry)= 0.0200<br>
> cart. coord. in units 2pi/alat<br>
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500<br>
> k( 2) = ( 0.0000000 0.0000000 -0.2514456), wk = 0.0312500<br>
> k( 3) = ( 0.0000000 0.2316473 0.0437410), wk = 0.0625000<br>
> k( 4) = ( 0.0000000 0.2316473 -0.2077046), wk = 0.0625000<br>
> k( 5) = ( 0.0000000 -0.4632946 -0.0874820), wk = 0.0312500<br>
> k( 6) = ( 0.0000000 -0.4632946 -0.3389276), wk = 0.0312500<br>
> k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0625000<br>
> k( 8) = ( 0.2500000 -0.0000000 -0.2514456), wk = 0.0625000<br>
> k( 9) = ( 0.2500000 0.2316473 0.0437410), wk = 0.0625000<br>
> k( 10) = ( 0.2500000 0.2316473 -0.2077046), wk = 0.0625000<br>
> k( 11) = ( 0.2500000 -0.4632946 -0.0874820), wk = 0.0625000<br>
> k( 12) = ( 0.2500000 -0.4632946 -0.3389276), wk = 0.0625000<br>
> k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500<br>
> k( 14) = ( -0.5000000 0.0000000 -0.2514456), wk = 0.0312500<br>
> k( 15) = ( -0.5000000 0.2316473 0.0437410), wk = 0.0625000<br>
> k( 16) = ( -0.5000000 0.2316473 -0.2077046), wk = 0.0625000<br>
> k( 17) = ( -0.5000000 -0.4632946 -0.0874820), wk = 0.0312500<br>
> k( 18) = ( -0.5000000 -0.4632946 -0.3389276), wk = 0.0312500<br>
> k( 19) = ( 0.2500000 -0.2316473 -0.0437410), wk = 0.0625000<br>
> k( 20) = ( 0.2500000 -0.2316473 0.2077046), wk = 0.0625000<br>
> <br>
> Dense grid: 4937277 G-vectors FFT dimensions: ( 180, 180, 360)<br>
> <br>
> Smooth grid: 1363897 G-vectors FFT dimensions: ( 108, 120, 216)<br>
> <br>
> Estimated max dynamical RAM per process > 822.84MB<br>
> <br>
> Estimated total allocated dynamical RAM > 157984.52MB<br>
> Generating pointlists ...<br>
> new r_m : 0.0712 (alat units) 1.6801 (a.u.) for type 1<br>
> new r_m : 0.0712 (alat units) 1.6801 (a.u.) for type 2<br>
> <br>
> Initial potential from superposition of free atoms<br>
> Check: negative starting charge=(component1): -0.003796<br>
> Check: negative starting charge=(component2): -0.001451<br>
> <br>
> starting charge 1025.96953, renormalised to 1026.00000<br>
> <br>
> negative rho (up, down): 3.796E-03 1.451E-03<br>
> Starting wfc are 918 randomized atomic wfcs + 208 random wfc<br>
> Checking if some PAW data can be deallocated...<br>
> <br>
> total cpu time spent up to now is 4751.9 secs<br>
> <br>
> per-process dynamical memory: 803.0 Mb<br>
> <br>
> Self-consistent Calculation<br>
> <br>
> iteration # 1 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 1.00E-02, avg # of iterations = 6.0<br>
> <br>
> negative rho (up, down): 6.953E-04 7.868E-04<br>
> <br>
> total cpu time spent up to now is 23351.7 secs<br>
> <br>
> total energy = -42555.16796751 Ry<br>
> Harris-Foulkes estimate = -42550.36117789 Ry<br>
> estimated scf accuracy < 57.32919034 Ry<br>
> <br>
> total magnetization = 109.88 Bohr mag/cell<br>
> absolute magnetization = 116.01 Bohr mag/cell<br>
> <br>
> iteration # 2 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 5.59E-03, avg # of iterations = 1.0<br>
> <br>
> negative rho (up, down): 4.440E-01 5.544E-01<br>
> <br>
> total cpu time spent up to now is 34723.5 secs<br>
> <br>
> total energy = -42566.51797114 Ry<br>
> Harris-Foulkes estimate = -42555.61896743 Ry<br>
> estimated scf accuracy < 38.74664815 Ry<br>
> <br>
> total magnetization = 98.83 Bohr mag/cell<br>
> absolute magnetization = 105.43 Bohr mag/cell<br>
> <br>
> iteration # 3 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 3.78E-03, avg # of iterations = 1.0<br>
> <br>
> negative rho (up, down): 2.753E-01 4.497E-01<br>
> <br>
> total cpu time spent up to now is 46193.4 secs<br>
> <br>
> total energy = -42573.10825180 Ry<br>
> Harris-Foulkes estimate = -42572.33641928 Ry<br>
> estimated scf accuracy < 5.22136443 Ry<br>
> <br>
> total magnetization = 56.26 Bohr mag/cell<br>
> absolute magnetization = 63.78 Bohr mag/cell<br>
> <br>
> iteration # 4 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 5.09E-04, avg # of iterations = 4.0<br>
> <br>
> negative rho (up, down): 3.633E-01 6.030E-01<br>
> <br>
> total cpu time spent up to now is 58398.3 secs<br>
> <br>
> total energy = -42574.58913207 Ry<br>
> Harris-Foulkes estimate = -42573.38098727 Ry<br>
> estimated scf accuracy < 2.79922857 Ry<br>
> <br>
> total magnetization = 48.74 Bohr mag/cell<br>
> absolute magnetization = 54.88 Bohr mag/cell<br>
> <br>
> iteration # 5 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 2.73E-04, avg # of iterations = 3.9<br>
> <br>
> negative rho (up, down): 2.589E-01 4.702E-01<br>
> <br>
> total cpu time spent up to now is 70172.4 secs<br>
> <br>
> total energy = -42575.14986344 Ry<br>
> Harris-Foulkes estimate = -42575.09373607 Ry<br>
> estimated scf accuracy < 0.62237782 Ry<br>
> <br>
> total magnetization = 25.59 Bohr mag/cell<br>
> absolute magnetization = 30.94 Bohr mag/cell<br>
> <br>
> iteration # 6 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 6.07E-05, avg # of iterations = 9.3<br>
> <br>
> negative rho (up, down): 2.272E-01 4.162E-01<br>
> <br>
> total cpu time spent up to now is 82352.9 secs<br>
> <br>
> total energy = -42575.17230118 Ry<br>
> Harris-Foulkes estimate = -42575.17893500 Ry<br>
> estimated scf accuracy < 0.34524579 Ry<br>
> <br>
> total magnetization = 23.85 Bohr mag/cell<br>
> absolute magnetization = 28.33 Bohr mag/cell<br>
> <br>
> iteration # 7 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 3.36E-05, avg # of iterations = 8.0<br>
> <br>
> negative rho (up, down): 1.689E-01 3.452E-01<br>
> <br>
> total cpu time spent up to now is 94713.3 secs<br>
> <br>
> total energy = -42575.23709352 Ry<br>
> Harris-Foulkes estimate = -42575.21670442 Ry<br>
> estimated scf accuracy < 0.13650591 Ry<br>
> <br>
> total magnetization = 18.23 Bohr mag/cell<br>
> absolute magnetization = 21.78 Bohr mag/cell<br>
> <br>
> iteration # 8 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> c_bands: 1 eigenvalues not converged<br>
> c_bands: 1 eigenvalues not converged<br>
> c_bands: 1 eigenvalues not converged<br>
> c_bands: 2 eigenvalues not converged<br>
> c_bands: 1 eigenvalues not converged<br>
> c_bands: 1 eigenvalues not converged<br>
> ethr = 1.33E-05, avg # of iterations = 8.9<br>
> <br>
> negative rho (up, down): 1.297E-01 2.892E-01<br>
> <br>
> total cpu time spent up to now is 106805.0 secs<br>
> <br>
> total energy = -42575.25685529 Ry<br>
> Harris-Foulkes estimate = -42575.24415399 Ry<br>
> estimated scf accuracy < 0.10499572 Ry<br>
> <br>
> total magnetization = 15.73 Bohr mag/cell<br>
> absolute magnetization = 19.04 Bohr mag/cell<br>
> <br>
> iteration # 9 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> c_bands: 1 eigenvalues not converged<br>
> ethr = 1.02E-05, avg # of iterations = 6.3<br>
> <br>
> negative rho (up, down): 6.484E-02 1.822E-01<br>
> <br>
> total cpu time spent up to now is 118619.3 secs<br>
> <br>
> total energy = -42575.27921586 Ry<br>
> Harris-Foulkes estimate = -42575.26158760 Ry<br>
> estimated scf accuracy < 0.08981127 Ry<br>
> <br>
> total magnetization = 13.58 Bohr mag/cell<br>
> absolute magnetization = 16.91 Bohr mag/cell<br>
> <br>
> iteration # 10 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> c_bands: 1 eigenvalues not converged<br>
> ethr = 8.75E-06, avg # of iterations = 9.7<br>
> <br>
> negative rho (up, down): 5.914E-02 1.745E-01<br>
> <br>
> total cpu time spent up to now is 131971.2 secs<br>
> <br>
> total energy = -42575.29765056 Ry<br>
> Harris-Foulkes estimate = -42575.28919286 Ry<br>
> estimated scf accuracy < 0.06376959 Ry<br>
> <br>
> total magnetization = 10.94 Bohr mag/cell<br>
> absolute magnetization = 13.79 Bohr mag/cell<br>
> <br>
> iteration # 11 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 6.22E-06, avg # of iterations = 1.2<br>
> <br>
> negative rho (up, down): 9.939E-02 1.688E-01<br>
> <br>
> total cpu time spent up to now is 143533.1 secs<br>
> <br>
> total energy = -42575.27645193 Ry<br>
> Harris-Foulkes estimate = -42575.29852410 Ry<br>
> estimated scf accuracy < 0.06034618 Ry<br>
> <br>
> total magnetization = 10.93 Bohr mag/cell<br>
> absolute magnetization = 13.52 Bohr mag/cell<br>
> <br>
> iteration # 12 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 5.88E-06, avg # of iterations = 7.5<br>
> <br>
> negative rho (up, down): 1.002E-01 1.716E-01<br>
> <br>
> total cpu time spent up to now is 157530.0 secs<br>
> <br>
> total energy = -42575.29205060 Ry<br>
> Harris-Foulkes estimate = -42575.29148194 Ry<br>
> estimated scf accuracy < 0.03963888 Ry<br>
> <br>
> total magnetization = 7.43 Bohr mag/cell<br>
> absolute magnetization = 10.69 Bohr mag/cell<br>
> <br>
> iteration # 13 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> ethr = 3.86E-06, avg # of iterations = 1.1<br>
> <br>
> negative rho (up, down): 2.422E-01 2.642E-01<br>
> <br>
> total cpu time spent up to now is 169045.0 secs<br>
> <br>
> total energy = -42575.26308482 Ry<br>
> Harris-Foulkes estimate = -42575.29243795 Ry<br>
> estimated scf accuracy < 0.03645273 Ry<br>
> <br>
> total magnetization = 6.80 Bohr mag/cell<br>
> absolute magnetization = 10.44 Bohr mag/cell<br>
> <br>
> iteration # 14 ecut= 50.39 Ry beta=0.16<br>
> Davidson diagonalization with overlap<br>
> <br>
> <br>
> This is my input file:<br>
> <br>
> &CONTROL<br>
> calculation = "relax"<br>
> forc_conv_thr = 1.00000e-03<br>
> max_seconds = 1.72800e+05<br>
> nstep = 100<br>
> pseudo_dir = <br>
> "/home/coralee/projects/def-jkopysci/coralee/.pseudopot"<br>
> /<br>
> <br>
> &SYSTEM<br>
> a = 1.24907e+01<br>
> angle1(1) = 0.00000e+00<br>
> angle1(2) = 0.00000e+00<br>
> angle2(1) = 0.00000e+00<br>
> angle2(2) = 0.00000e+00<br>
> b = 1.34803e+01<br>
> c = 2.52767e+01<br>
> cosab = 6.12323e-17<br>
> cosac = 6.12323e-17<br>
> cosbc = -1.85547e-01<br>
> degauss = 2.00000e-02<br>
> ecutrho = 4.75221e+02<br>
> ecutwfc = 5.03902e+01<br>
> ibrav = 14<br>
> nat = 108<br>
> nbnd = 1126<br>
> nspin = 2<br>
> ntyp = 2<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> starting_magnetization(1) = 2.00000e-01<br>
> starting_magnetization(2) = 6.00000e-01<br>
> starting_magnetization(3) = 0.00000e+00<br>
> starting_magnetization(4) = 0.00000e+00<br>
> /<br>
> <br>
> &ELECTRONS<br>
> conv_thr = 1.00000e-06<br>
> diagonalization = "david"<br>
> electron_maxstep = 528<br>
> mixing_beta = 1.58065e-01<br>
> mixing_mode = "local-TF"<br>
> startingpot = "atomic"<br>
> startingwfc = "atomic+random"<br>
> /<br>
> <br>
> &IONS<br>
> ion_dynamics = "bfgs"<br>
> /<br>
> <br>
> &CELL<br>
> /<br>
> <br>
> K_POINTS {automatic}<br>
> 4 4 2 0 0 0<br>
> <br>
> ATOMIC_SPECIES<br>
> N 14.00674 N.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> W 183.84000 W.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
> <br>
> ATOMIC_POSITIONS {angstrom}<br>
> N 3.059711 0.418242 14.837784<br>
> N 7.223291 0.418242 14.837784<br>
> N 11.386870 0.418242 14.837784<br>
> N 3.059711 4.911686 14.837784<br>
> N 7.223291 4.911686 14.837784<br>
> N 11.386870 4.911686 14.837784<br>
> N 3.059711 9.405131 14.837784<br>
> N 7.223291 9.405131 14.837784<br>
> N 11.386870 9.405131 14.837784<br>
> W 3.059711 2.628097 14.748648<br>
> W 7.223291 2.628097 14.748648<br>
> W 11.386870 2.628097 14.748648<br>
> W 3.059711 7.121541 14.748648<br>
> W 7.223291 7.121541 14.748648<br>
> W 11.386870 7.121541 14.748648<br>
> W 3.059711 -1.865347 14.748648<br>
> W 7.223291 -1.865347 14.748648<br>
> W 11.386870 -1.865347 14.748648<br>
> N 0.977921 3.110895 14.468179<br>
> N 5.141501 3.110895 14.468179<br>
> N 9.305080 3.110895 14.468179<br>
> N 0.977921 7.604339 14.468179<br>
> N 5.141501 7.604339 14.468179<br>
> N 9.305080 7.604339 14.468179<br>
> N 0.977921 -1.382549 14.468179<br>
> N 5.141501 -1.382549 14.468179<br>
> N 9.305080 -1.382549 14.468179<br>
> W 0.977921 0.783425 14.415413<br>
> W 5.141501 0.783425 14.415413<br>
> W 9.305080 0.783425 14.415413<br>
> W 0.977921 5.276869 14.415413<br>
> W 5.141501 5.276869 14.415413<br>
> W 9.305080 5.276869 14.415413<br>
> W 0.977921 9.770314 14.415413<br>
> W 5.141501 9.770314 14.415413<br>
> W 9.305080 9.770314 14.415413<br>
> N 3.059711 3.081849 12.630078<br>
> N 7.223291 3.081849 12.630078<br>
> N 11.386870 3.081849 12.630078<br>
> N 3.059711 7.575293 12.630078<br>
> N 7.223291 7.575293 12.630078<br>
> N 11.386870 7.575293 12.630078<br>
> N 3.059711 -1.411595 12.630078<br>
> N 7.223291 -1.411595 12.630078<br>
> N 11.386870 -1.411595 12.630078<br>
> W 3.059711 0.798260 12.540942<br>
> W 7.223291 0.798260 12.540942<br>
> W 11.386870 0.798260 12.540942<br>
> W 3.059711 5.291704 12.540942<br>
> W 7.223291 5.291704 12.540942<br>
> W 11.386870 5.291704 12.540942<br>
> W 3.059711 9.785148 12.540942<br>
> W 7.223291 9.785148 12.540942<br>
> W 11.386870 9.785148 12.540942<br>
> N 0.977921 1.281057 12.260473<br>
> N 5.141501 1.281057 12.260473<br>
> N 9.305080 1.281057 12.260473<br>
> N 0.977921 5.774502 12.260473<br>
> N 5.141501 5.774502 12.260473<br>
> N 9.305080 5.774502 12.260473<br>
> N 0.977921 10.267946 12.260473<br>
> N 5.141501 10.267946 12.260473<br>
> N 9.305080 10.267946 12.260473<br>
> W 0.977921 3.447032 12.207706<br>
> W 5.141501 3.447032 12.207706<br>
> W 9.305080 3.447032 12.207706<br>
> W 0.977921 7.940476 12.207706<br>
> W 5.141501 7.940476 12.207706<br>
> W 9.305080 7.940476 12.207706<br>
> W 0.977921 -1.046412 12.207706<br>
> W 5.141501 -1.046412 12.207706<br>
> W 9.305080 -1.046412 12.207706<br>
> N 3.059711 1.252012 10.422372 0 0 0<br>
> N 7.223291 1.252012 10.422372 0 0 0<br>
> N 11.386870 1.252012 10.422372 0 0 0<br>
> N 3.059711 5.745456 10.422372 0 0 0<br>
> N 7.223291 5.745456 10.422372 0 0 0<br>
> N 11.386870 5.745456 10.422372 0 0 0<br>
> N 3.059711 10.238900 10.422372 0 0 0<br>
> N 7.223291 10.238900 10.422372 0 0 0<br>
> N 11.386870 10.238900 10.422372 0 0 0<br>
> W 3.059711 3.461867 10.333236 0 0 0<br>
> W 7.223291 3.461867 10.333236 0 0 0<br>
> W 11.386870 3.461867 10.333236 0 0 0<br>
> W 3.059711 7.955311 10.333236 0 0 0<br>
> W 7.223291 7.955311 10.333236 0 0 0<br>
> W 11.386870 7.955311 10.333236 0 0 0<br>
> W 3.059711 -1.031577 10.333236 0 0 0<br>
> W 7.223291 -1.031577 10.333236 0 0 0<br>
> W 11.386870 -1.031577 10.333236 0 0 0<br>
> N 0.977921 3.944664 10.052766 0 0 0<br>
> N 5.141501 3.944664 10.052766 0 0 0<br>
> N 9.305080 3.944664 10.052766 0 0 0<br>
> N 0.977921 8.438108 10.052766 0 0 0<br>
> N 5.141501 8.438108 10.052766 0 0 0<br>
> N 9.305080 8.438108 10.052766 0 0 0<br>
> N 0.977921 -0.548780 10.052766 0 0 0<br>
> N 5.141501 -0.548780 10.052766 0 0 0<br>
> N 9.305080 -0.548780 10.052766 0 0 0<br>
> W 0.977921 1.617195 10.000000 0 0 0<br>
> W 5.141501 1.617195 10.000000 0 0 0<br>
> W 9.305080 1.617195 10.000000 0 0 0<br>
> W 0.977921 6.110639 10.000000 0 0 0<br>
> W 5.141501 6.110639 10.000000 0 0 0<br>
> W 9.305080 6.110639 10.000000 0 0 0<br>
> W 0.977921 10.604083 10.000000 0 0 0<br>
> W 5.141501 10.604083 10.000000 0 0 0<br>
> W 9.305080 10.604083 10.000000 0 0 0<br>
> <br>
> Thank you!<br>
> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
> <br>
<br>
-- <br>
Lorenzo Paulatto - Paris<br>
<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu/quantum-espresso" rel="noreferrer" target="_blank">www.max-centre.eu/quantum-espresso</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>