<div dir="ltr"><div>Hi QE users,</div><div>I am doing SCF calculation for several such structures,<br></div><div><br></div><div>#######################################################################<br></div><div>&CONTROL <br> ! <br> calculation = 'scf' <br> prefix = 'absorbate ' <br> pseudo_dir = '/SSSP' <br> tprnfor = .false. <br> outdir = '/outdir' <br> wfcdir = '/wfcdir' <br> forc_conv_thr = 0.01 <br> ! <br>/ <br>&SYSTEM <br> ! <br> ibrav = 0 <br> nat = 79<br> ntyp = 6<br> occupations = 'smearing' <br> smearing = 'gaussian' <br> degauss = 0.1 <br> input_dft = 'PBE' <br> ecutrho = 480.0<br> ecutwfc = 60.0<br> ! <br>/ <br>&ELECTRONS <br> ! <br> conv_thr = 1e-06<br> electron_maxstep = 300 <br> mixing_mode = 'local-TF' <br> mixing_beta = 0.7D0 <br> ! <br>/ <br>&IONS <br> ion_dynamics = 'bfgs' <br> ! <br>/ <br>ATOMIC_SPECIES <br>Ta 180.94788 Ta_pbe_v1.uspp.F.UPF<br>Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF<br>As 74.921595 As.pbe-n-rrkjus_psl.0.2.UPF<br>C 12.011 C.pbe-n-kjpaw_psl.1.0.0.UPF<br>H 1.008 H.pbe-rrkjus_psl.1.0.0.UPF<br>O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF<br>ATOMIC_POSITIONS {angstrom} <br>Ta 0.09049474 4.80018097 19.80710486 1 1 1 <br>Ta 3.28893882 6.23173258 19.61233997 1 1 1 <br>Ta 6.25312492 2.43882804 21.51810068 1 1 1 <br>Ta 3.12179134 1.17989105 21.64452302 1 1 1 <br>Ta 0.12283639 4.87330982 16.14550951 0 0 0 <br>Ta 3.29647367 6.17799604 16.14550951 0 0 0 <br>Ta 6.22443816 2.49422742 18.01354971 0 0 0 <br>Ta 3.05080088 1.18954120 18.01354971 0 0 0 <br>Ta 0.12283639 4.87330982 12.40942912 0 0 0 <br>Ta 3.29647367 6.17799604 12.40942912 0 0 0 <br>Ta 6.22443816 2.49422742 14.27746932 0 0 0 <br>Ta 3.05080088 1.18954120 14.27746932 0 0 0 <br>Ta 6.48216797 4.85147656 19.80524176 1 1 1 <br>Ta 9.61709423 6.12386601 19.64025742 1 1 1 <br>Ta 12.62608562 2.35998684 21.63190863 1 1 1 <br>Ta 9.38900772 1.14632396 21.68563926 1 1 1 <br>Ta 6.47011094 4.87330982 16.14550951 0 0 0 <br>Ta 9.64374822 6.17799604 16.14550951 0 0 0 <br>Ta 12.57171271 2.49422742 18.01354971 0 0 0 <br>Ta 9.39807543 1.18954120 18.01354971 0 0 0 <br>Ta 6.47011094 4.87330982 12.40942912 0 0 0 <br>Ta 9.64374822 6.17799604 12.40942912 0 0 0 <br>Ta 12.57171271 2.49422742 14.27746932 0 0 0 <br>Ta 9.39807543 1.18954120 14.27746932 0 0 0 <br>Ni 1.55003732 0.97171303 23.32476286 1 1 1 <br>Ni 4.17211345 3.15010386 19.88158998 0 0 0 <br>Ni 5.34879837 6.83387248 18.01354978 0 0 0 <br>Ni 2.02147987 4.82772709 21.27347999 1 1 1 <br>Ni 0.99847618 0.53366476 19.88158983 0 0 0 <br>Ni 4.17211345 3.15010386 16.14550959 0 0 0 <br>Ni 5.34879837 6.83387248 14.27746939 0 0 0 <br>Ni 2.17516110 4.21743338 18.01354963 0 0 0 <br>Ni 0.99847618 0.53366476 16.14550944 0 0 0 <br>Ni 4.17211345 3.15010386 12.40942920 0 0 0 <br>Ni 5.34879837 6.83387248 10.54138900 0 0 0 <br>Ni 2.17516110 4.21743338 14.27746924 0 0 0 <br>Ni 7.42045599 0.90015450 23.25010394 1 1 1 <br>Ni 10.51938800 3.15010386 19.88158998 0 0 0 <br>Ni 11.69607292 6.83387248 18.01354978 0 0 0 <br>Ni 8.34597786 4.65086795 21.40124830 1 1 1 <br>Ni 7.34575073 0.53366476 19.88158983 0 0 0 <br>Ni 10.51938800 3.15010386 16.14550959 0 0 0 <br>Ni 11.69607292 6.83387248 14.27746939 0 0 0 <br>Ni 8.52243565 4.21743338 18.01354963 0 0 0 <br>Ni 7.34575073 0.53366476 16.14550944 0 0 0 <br>Ni 10.51938800 3.15010386 12.40942920 0 0 0 <br>Ni 11.69607292 6.83387248 10.54138900 0 0 0 <br>Ni 8.52243565 4.21743338 14.27746924 0 0 0 <br>As 1.81600158 2.77160621 19.88158998 0 0 0 <br>As 4.98963886 0.91216241 19.88158983 0 0 0 <br>As 4.53127297 4.59593103 18.01354963 0 0 0 <br>As 1.35763569 6.45537483 18.01354978 0 0 0 <br>As 1.81600158 2.77160621 16.14550959 0 0 0 <br>As 4.98963886 0.91216241 16.14550944 0 0 0 <br>As 4.53127297 4.59593103 14.27746924 0 0 0 <br>As 1.35763569 6.45537483 14.27746939 0 0 0 <br>As 1.81600158 2.77160621 12.40942920 0 0 0 <br>As 4.98963886 0.91216241 12.40942905 0 0 0 <br>As 4.53127297 4.59593103 10.54138885 0 0 0 <br>As 1.35763569 6.45537483 10.54138900 0 0 0 <br>As 8.16327613 2.77160621 19.88158998 0 0 0 <br>As 11.33691341 0.91216241 19.88158983 0 0 0 <br>As 10.87854752 4.59593103 18.01354963 0 0 0 <br>As 7.70491024 6.45537483 18.01354978 0 0 0 <br>As 8.16327613 2.77160621 16.14550959 0 0 0 <br>As 11.33691341 0.91216241 16.14550944 0 0 0 <br>As 10.87854752 4.59593103 14.27746924 0 0 0 <br>As 7.70491024 6.45537483 14.27746939 0 0 0 <br>As 8.16327613 2.77160621 12.40942920 0 0 0 <br>As 11.33691341 0.91216241 12.40942905 0 0 0 <br>As 10.87854752 4.59593103 10.54138885 0 0 0 <br>As 7.70491024 6.45537483 10.54138900 0 0 0 <br>C 1.20335947 3.66050975 24.88485626 1 1 1 <br>C 0.74547127 2.45942804 24.11521660 1 1 1 <br>H 1.33752092 3.34282685 25.98818050 1 1 1 <br>H 0.43577340 4.48328566 24.86617645 1 1 1 <br>H 2.97803141 3.48092949 23.94509130 1 1 1 <br>H 0.05391464 1.83596567 24.77862492 1 1 1 <br>O 2.44990897 4.15762003 24.38419623 1 1 1 <br>K_POINTS gamma <br>CELL_PARAMETERS (angstrom) <br>12.6945491 0.0 -0.0<br>-0.0 7.36753724 -3.73608039<br>0.0 0.0 37.3608039</div><div>############################################################################</div><div><br></div><div><b>Quetion1:</b>:
it does get converged within given steps or showing "too many bands
are not converged". Which are best parameters I should change or vary to
make it converged? Can I do it by automation?</div><div><br></div><div><b>Question2::</b> How can I <span>parallelize</span> in Quantum-ESPRESSO for K-points? Here k_points= gamma<br></div><div><br></div><div><br></div><div><div>Best,</div><div>Pradip Si</div><div>Graduate Student</div><div>University of North Texas</div><div><a href="http://www.materialab.org/" target="_blank">http://www.materialab.org/</a></div></div></div>