<html dir=""><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body style="font-size: 10pt; font-family: Arial; background-image: none; background-repeat: repeat; background-attachment: fixed;">Dear Users,<div><br></div><div> It seems the band structure calculation for DFT+U+SOC is not implemented yet in QE. So, I have done two separate <b>scf</b> runs both with DFT+SOC: first with automatic generation of k-points, second with the manually giving interested points for plotting band structure. All other variables are the same and put <span style="font-variant-ligatures: no-common-ligatures; font-family: Menlo; font-size: 11px;">lda_plus_u_kind=1.</span></div>
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<div>However, the final results are totally different (magnetization, band gap). The one with automatic generation of k-points gives the expected results. </div><div>The second scf file is as below:</div><div>
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<p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"> &CONTROL</span></p>
<p class="p1"><span class="s1"> calculation = 'scf' ,</span></p>
<p class="p1"><span class="s1"> restart_mode = 'from_scratch' ,</span></p>
<p class="p1"><span class="s1"> outdir = '.' ,</span></p>
<p class="p1"><span class="s1"> pseudo_dir = '..' ,</span></p>
<p class="p1"><span class="s1"> prefix = 'soc' ,</span></p>
<p class="p1"><span class="s1"> verbosity = 'high' ,</span></p>
<p class="p1"><span class="s1"> /</span></p>
<p class="p1"><span class="s1"> &SYSTEM</span></p>
<p class="p1"><span class="s1"> ibrav = 4,</span></p>
<p class="p1"><span class="s1"> celldm(1) = 13.9377,</span></p>
<p class="p1"><span class="s1"> celldm(3) = 2.152435481,</span></p>
<p class="p1"><span class="s1"> nat = 19,</span></p>
<p class="p1"><span class="s1"> ntyp = 2,</span></p>
<p class="p1"><span class="s1"> ecutwfc = 56 ,</span></p>
<p class="p1"><span class="s1"> ecutrho = 420 ,</span></p>
<p class="p1"><span class="s1"> nbnd = 88,</span></p>
<p class="p1"><span class="s1"> input_dft = 'PBE' ,</span></p>
<p class="p1"><span class="s1"> occupations = 'smearing' ,</span></p>
<p class="p1"><span class="s1"> degauss = 0.01 ,</span></p>
<p class="p1"><span class="s1"> smearing = 'gaussian' ,</span></p>
<p class="p1"><span class="s1"> starting_magnetization(1) = 0;,</span></p>
<p class="p1"><span class="s1"> starting_magnetization(2) = 1;,</span></p>
<p class="p1"><span class="s1"> noncolin = .true. ,</span></p>
<p class="p1"><span class="s1"> lspinorb = .true. ,</span></p>
<p class="p1"><span class="s1"> lda_plus_u = .true. ,</span></p>
<p class="p1"><span class="s1"> lda_plus_u_kind = 1 ,</span></p>
<p class="p1"><span class="s1"> Hubbard_U(1) = 3.5,</span></p>
<p class="p1"><span class="s1"> Hubbard_U(2) = 3.5,</span></p>
<p class="p1"><span class="s1"> /</span></p>
<p class="p1"><span class="s1"> &ELECTRONS</span></p>
<p class="p1"><span class="s1"> electron_maxstep = 200,</span></p>
<p class="p1"><span class="s1"> conv_thr = 1.0d-7 ,</span></p>
<p class="p1"><span class="s1"> mixing_mode = 'plain' ,</span></p>
<p class="p1"><span class="s1"> mixing_beta = 0.7 ,</span></p>
<p class="p1"><span class="s1"> /</span></p>
<p class="p1"><span class="s1">ATOMIC_SPECIES</span></p>
<p class="p1"><span class="s1"> C 12.00000 C.rel-pbe-n-kjpaw_psl.0.1.UPF </span></p>
<p class="p1"><span class="s1"> F 18.99840 F.rel-pbe-n-kjpaw_psl.0.1.UPF </span></p>
<p class="p1"><span class="s1">ATOMIC_POSITIONS crystal </span></p>
<p class="p1"><span class="s1"> C -0.001030342 -0.001448201 -0.005471594 </span></p>
<p class="p1"><span class="s1"> C 0.331927623 -0.001452275 -0.005467207 </span></p>
<p class="p1"><span class="s1"> C 0.665501415 -0.001335198 -0.001997448 </span></p>
<p class="p1"><span class="s1"> C 0.110621704 0.220830486 -0.002884856 </span></p>
<p class="p1"><span class="s1"> C 0.442544844 0.220825727 -0.002888488 </span></p>
<p class="p1"><span class="s1"> C 0.776605634 0.220874547 -0.002370626 </span></p>
<p class="p1"><span class="s1"> C -0.001187682 0.331982622 -0.001982121 </span></p>
<p class="p1"><span class="s1"> C 0.330454625 0.328565170 0.001033596 </span></p>
<p class="p1"><span class="s1"> C 0.665505872 0.331983251 -0.001987257 </span></p>
<p class="p1"><span class="s1"> C 0.110611656 0.554946871 -0.002902297 </span></p>
<p class="p1"><span class="s1"> C 0.443313622 0.554255856 0.021069846 </span></p>
<p class="p1"><span class="s1"> C 0.776684044 0.554950124 -0.002920958 </span></p>
<p class="p1"><span class="s1"> C -0.001032868 0.665583408 -0.005479001 </span></p>
<p class="p1"><span class="s1"> C 0.330442215 0.667054356 0.000999389 </span></p>
<p class="p1"><span class="s1"> C 0.668965067 0.667059826 0.000970843 </span></p>
<p class="p1"><span class="s1"> C 0.109954913 0.887562393 -0.005787304 </span></p>
<p class="p1"><span class="s1"> C 0.442538177 0.886879684 -0.002912470 </span></p>
<p class="p1"><span class="s1"> C 0.776686694 0.886885971 -0.002926438 </span></p>
<p class="p1"><span class="s1"> F 0.443545019 0.554506156 0.118390699 </span></p>
<p class="p1"><span class="s1">K_POINTS crystal </span></p>
<p class="p1"><span class="s1">17 </span></p>
<p class="p1"><span class="s1"> 0.500000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.450000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.400000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.350000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.300000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.250000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.200000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.150000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.100000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.050000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.000000000 0.000000000 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.058334500 0.058334500 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.108335500 0.108335500 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.158336500 0.158336500 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.208337500 0.208337500 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.258338500 0.258338500 0.000000000 0.012345700 </span></p>
<p class="p1"><span class="s1"> 0.333340000 0.333340000 0.000000000 0.012345700 </span></p><p class="p1"><span class="s1"><br></span></p><p class="p1"><span class="s1"><font color="#ff6600"><br></font></span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"><font color="#ff6600">The generated k-point by QE from these k-points shown in out file are as follow:</font></span></p><p class="p1"><span style="font-variant-ligatures: no-common-ligatures;"><br></span></p><p class="p1"><span class="s1"> number of k points= 94 gaussian smearing, width (Ry)= 0.0100</span></p><p class="p1"><span class="s1"> cart. coord. in units 2pi/alat</span></p><p class="p1"><span class="s1"> k( 1) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0196078</span></p><p class="p1"><span class="s1"> k( 2) = ( 0.4500000 0.2598076 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 3) = ( 0.4000000 0.2309401 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 4) = ( 0.3500000 0.2020726 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 5) = ( 0.3000000 0.1732051 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 6) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 7) = ( 0.2000000 0.1154701 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 8) = ( 0.1500000 0.0866025 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 9) = ( 0.1000000 0.0577350 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 10) = ( 0.0500000 0.0288675 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 11) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0588235</span></p><p class="p1"><span class="s1"> k( 12) = ( 0.0583345 0.1010383 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 13) = ( 0.1083355 0.1876426 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 14) = ( 0.1583365 0.2742469 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 15) = ( 0.2083375 0.3608511 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 16) = ( 0.2583385 0.4474554 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 17) = ( 0.3333400 0.5773618 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 18) = ( -0.5000000 0.2886751 0.0000000), wk = 0.0196078</span></p><p class="p1"><span class="s1"> k( 19) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0196078</span></p><p class="p1"><span class="s1"> k( 20) = ( -0.4500000 -0.2598076 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 21) = ( -0.4500000 0.2598076 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 22) = ( 0.4500000 -0.2598076 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 23) = ( 0.0000000 0.5196152 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 24) = ( 0.0000000 -0.5196152 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 25) = ( -0.4000000 -0.2309401 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 26) = ( -0.4000000 0.2309401 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 27) = ( 0.4000000 -0.2309401 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 28) = ( 0.0000000 0.4618802 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 29) = ( 0.0000000 -0.4618802 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 30) = ( -0.3500000 -0.2020726 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 31) = ( -0.3500000 0.2020726 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 32) = ( 0.3500000 -0.2020726 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 33) = ( 0.0000000 0.4041452 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 34) = ( 0.0000000 -0.4041452 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 35) = ( -0.3000000 -0.1732051 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 36) = ( -0.3000000 0.1732051 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 37) = ( 0.3000000 -0.1732051 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 38) = ( 0.0000000 0.3464102 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 39) = ( 0.0000000 -0.3464102 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 40) = ( -0.2500000 -0.1443376 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 41) = ( -0.2500000 0.1443376 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 42) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 43) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 44) = ( 0.0000000 -0.2886751 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 45) = ( -0.2000000 -0.1154701 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 46) = ( -0.2000000 0.1154701 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 47) = ( 0.2000000 -0.1154701 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 48) = ( 0.0000000 0.2309401 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 49) = ( 0.0000000 -0.2309401 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 50) = ( -0.1500000 -0.0866025 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 51) = ( -0.1500000 0.0866025 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 52) = ( 0.1500000 -0.0866025 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 53) = ( 0.0000000 0.1732051 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 54) = ( 0.0000000 -0.1732051 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 55) = ( -0.1000000 -0.0577350 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 56) = ( -0.1000000 0.0577350 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 57) = ( 0.1000000 -0.0577350 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 58) = ( 0.0000000 0.1154701 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 59) = ( 0.0000000 -0.1154701 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 60) = ( -0.0500000 -0.0288675 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 61) = ( -0.0500000 0.0288675 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 62) = ( 0.0500000 -0.0288675 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 63) = ( 0.0000000 0.0577350 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 64) = ( 0.0000000 -0.0577350 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 65) = ( -0.0583345 -0.1010383 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 66) = ( -0.0583345 0.1010383 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 67) = ( 0.0583345 -0.1010383 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 68) = ( 0.1166690 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 69) = ( -0.1166690 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 70) = ( -0.1083355 -0.1876426 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 71) = ( -0.1083355 0.1876426 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 72) = ( 0.1083355 -0.1876426 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 73) = ( 0.2166710 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 74) = ( -0.2166710 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 75) = ( -0.1583365 -0.2742469 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 76) = ( -0.1583365 0.2742469 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 77) = ( 0.1583365 -0.2742469 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 78) = ( 0.3166730 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 79) = ( -0.3166730 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 80) = ( -0.2083375 -0.3608511 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 81) = ( -0.2083375 0.3608511 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 82) = ( 0.2083375 -0.3608511 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 83) = ( 0.4166750 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 84) = ( -0.4166750 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 85) = ( -0.2583385 -0.4474554 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 86) = ( -0.2583385 0.4474554 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 87) = ( 0.2583385 -0.4474554 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 88) = ( 0.5166770 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 89) = ( -0.5166770 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 90) = ( -0.3333400 -0.5773618 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 91) = ( -0.3333400 0.5773618 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 92) = ( 0.3333400 -0.5773618 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 93) = ( 0.6666800 0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1"><span class="s1"> k( 94) = ( -0.6666800 -0.0000000 0.0000000), wk = 0.0098039</span></p><p class="p1">
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<p class="p2"><span class="s1"></span><br></p><div class="x-axi-signature"><br><div class="x-axi-signature" style="; font-size: 10pt; font-family: Arial;">Thanks in advance,<div><br></div><div>F. Marsusi,<br><br><br>Department of Physics,<br>Amirkabir University of Technology.</div></div></div></div></body></html><pre>
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