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<div><span></span>Dear Quantum Espresso users,</div><div> When I did a HSE calculation, I found it was very expensive. I am not sure whether I did it in the right way, and could anyone give me some advice on the speeding up the calculation?</div>
<div>The following is my input file. Thank you for your consideration!</div><div><br></div><div>Best wishes!</div><div>Jiqiang Li</div><div>Fudan University, China</div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>&CONTROL<br> title = '1'<br> calculation = 'scf'<br> restart_mode = 'from_scratch'<br> outdir = './1'<br> pseudo_dir = './'<br> prefix = '1'<br> tstress = .true.<br> tprnfor = .true.<br> disk_io = 'none'<br> verbosity = 'high'<br><br> /<br> &SYSTEM<br> ibrav = 0<br> nat = 64<br> ntyp = 4<br> ecutwfc = 40<br> nosym = .true.<br> tot_charge = 2<br>occupations='smearing', smearing='gaussian', degauss=0.0015<br><br> input_dft = 'hse'<br> nqx1 = 1<br> nqx2 = 1<br> nqx3 = 1<br> exx_fraction = 0.25<br><br> /<br> &ELECTRONS<br> diagonalization = 'david'<br> conv_thr = 1.0D-10<br> ! mixing_beta = 0.3<br> /<br>!&IONS<br>! ion_dynamics = 'bfgs'<br>! /<br><br>ATOMIC_SPECIES<br>Cu 63.546 Cu.nc.pbe.UPF<br>Zn 65.38 Zn.nc.pbe.UPF<br>Sn 118.710 Sn.nc.pbe.UPF<br>S 32.06 S.nc.pbe.UPF<br><br><br>K_POINTS gamma<br><br><br><br><br><br><br><br><br> CELL_PARAMETERS angstrom<br> 10.8901996613000 0.000000000000000E+000 0.000000000000000E+000<br> 7.540540000000000E-005 10.8900995252000 0.000000000000000E+000<br> -1.330617000000000E-004 -6.450591000000001E-004 10.8617000380000<br><br> ATOMIC_POSITIONS crystal<br> Cu 0.501822825617239 8.209585049845000E-004 -3.587372715888000E-004<br> Cu 0.247123584741201 0.245878105489351 0.497638837593854<br> Cu -3.300201265132100E-003 0.246297973190239 0.747736115954145<br> Cu 0.249999956404917 -9.075512491000000E-007 0.252075935894797<br> Cu 0.998167806938834 -8.247521468438000E-004 -3.614930078269000E-004<br> Cu 0.750818514719231 0.248169430879793 0.500387215747760<br> Cu 0.503702437589932 0.246700288309942 0.752294883959966<br> Cu 0.750000142082280 -5.261305244000000E-007 0.250013471551898<br> Cu 0.504110794881591 0.497130019670560 2.387199659440000E-003<br> Cu 0.252864021824887 0.754114287465916 0.497641282622189<br> Cu -3.704195077655900E-003 0.753301366753437 0.752296142763722<br> Cu 0.249999236820237 0.499998914444942 0.250013182582039<br> Cu 0.995875748692389 0.502868653338768 2.390474663852800E-003<br> Cu 0.749173286025747 0.751824906786787 0.500389207464035<br> Cu 0.503301976072833 0.753704886063385 0.747732698188728<br> Cu 0.750000264340525 0.499999872289094 0.247953552793443<br> S 0.121607711130560 0.119066726107911 0.128004116420937<br> S 0.377410970694754 0.368337305224885 0.623452478431281<br> S 0.126885481660098 0.128142136277065 0.628104013094463<br> S 0.377653504065843 0.379487027813697 0.128526410123051<br> S 0.372131518633960 0.127780399961450 0.372629646011111<br> S 0.118342036620952 0.372594923808515 0.876575437772911<br> S 0.129491327114066 0.372352660069188 0.371503083918088<br> S 0.379334214207609 0.122123268492755 0.871079119116580<br> S 0.622980711218032 0.121230496230355 0.128057562219561<br> S 0.872125990350811 0.370669474457333 0.628947185465573<br> S 0.627135346433278 0.128362738539397 0.627319397985374<br> S 0.877782158592530 0.377872619579312 0.127400953525378<br> S 0.871236086814705 0.127025188823458 0.371968945581645<br> S 0.621861966674097 0.376885089946700 0.871927004252818<br> S 0.630936881905509 0.371604494475657 0.372021999310852<br> S 0.878366210795192 0.122870165561448 0.872709760521635<br> S 0.122354911128635 0.620512219317389 0.128523510696737<br> S 0.373121190301768 0.871857201740837 0.628100325702825<br> S 0.122595407121820 0.631661221636976 0.623457680920035<br> S 0.378401629960358 0.880931755370115 0.128007691557354<br> S 0.370516759927977 0.627650572115622 0.371503234800683<br> S 0.120676019249323 0.877880018784136 0.871080486353522<br> S 0.127877053082689 0.872222465737074 0.372628362873367<br> S 0.381665109983142 0.627410813576234 0.876573570642188<br> S 0.622225243791753 0.622126275574244 0.127398395493092<br> S 0.872872581014923 0.871637376796884 0.627316989829439<br> S 0.627882496273248 0.629329558823215 0.628949791420298<br> S 0.877028056968618 0.878769311284339 0.128059546753167<br> S 0.869072985188352 0.628398420306380 0.372023399476006<br> S 0.621642750204393 0.877133981256401 0.872711115745701<br> S 0.628774116539949 0.872978079000506 0.371969741830591<br> S 0.878145790717181 0.623118862812509 0.871926456963634<br> Sn -7.608358306536000E-004 3.222581925182000E-004 0.499443342221132<br> Sn 0.256283989515477 0.242473334236634 7.086312024705200E-003<br> Sn 0.250000147719144 0.499998628230229 0.750015148413511<br> Sn 0.500756332281728 -3.228649230890000E-004 0.499443668263479<br> Sn 0.749674703021384 0.249241762433395 5.853144321951000E-004<br> Sn -7.528252332882800E-003 0.493714016457111 0.492943834309768<br> Sn 0.243712085123441 0.757526932064565 7.088098855306700E-003<br> Sn 0.507524071793615 0.506285644594180 0.492942589729261<br> Sn 0.750319939734500 0.750758314128771 5.864075895717000E-004<br> Zn -8.444909379011000E-004 0.248644383328342 0.249824392514012<br> Zn 0.501355703397740 0.249153332059540 0.250202955214345<br> Zn 0.750000814591615 0.499998819958268 0.751230280703815<br> Zn -1.354273739554800E-003 0.750845148370982 0.250202011729470<br> Zn 0.250001030302999 0.999999919970564 0.748797640094973<br> Zn 0.500847542910512 0.751353999698878 0.249827089512433<br> Zn 0.750000701673651 6.633853790000001E-008 0.750013712421637<br></div><hr style="width: 210px; height: 1px; display: none;" color="#b5c4df" size="1" align="left">
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