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