<div dir="auto">Hello,<div dir="auto">Consider adding screening_parameter =0.106 to the system name list.</div><div dir="auto">I am not an expert but I hope it helps.</div><div dir="auto">Regards.</div><div dir="auto">Tersoo</div></div><br><div class="gmail_quote"><div dir="ltr">On Thu, Jul 11, 2019, 6:00 PM Vitaly Gorelov <<a href="mailto:19gorelov93@gmail.com">19gorelov93@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Users,<br>
<br>
I'm doing HSE calculations on a thermal semimetallic H2 crystall (96<br>
atoms). As I understood for a system with a small gap one should use<br>
full mesh of q-vectors. However the convergence is very very slow if I<br>
do so. Potentially, I would also like to use a larger twist grid.<br>
I'm using QE 6.1 with ACE algorithm on a knl processor.<br>
<br>
Here is the input file, maybe I still overlooked some convergence<br>
parameters that could be optimized, or there is a parallelization trick<br>
for knl processors that I can use?<br>
<br>
Thank you in advance<br>
<br>
input:<br>
<br>
&CONTROL<br>
calculation = 'scf' ,<br>
restart_mode='from_scratch' ,<br>
prefix = 'H' ,<br>
pseudo_dir = './' ,<br>
outdir = './pwscf' ,<br>
tstress = .true. ,<br>
tprnfor = .true. ,<br>
verbosity = 'medium' ,<br>
disk_io = 'high' ,<br>
wf_collect=.true.<br>
/<br>
&SYSTEM<br>
ibrav = 0. ,<br>
celldm(1) = 1.0 ,<br>
nosym = .true. ,<br>
nat = 96,<br>
ntyp = 1 ,<br>
nspin = 1 ,<br>
nbnd = 68 ,<br>
ecutwfc = 40 ,<br>
ecutfock = 60 ,<br>
occupations = 'smearing' ,<br>
smearing = 'f-d' ,<br>
degauss = 0.0063336 ,<br>
input_dft = 'hse' ,<br>
exx_fraction = 0.25 ,<br>
nqx1 = 4, nqx2 = 4, nqx3 = 4,<br>
/<br>
&ELECTRONS<br>
diagonalization = 'david' ,<br>
electron_maxstep = 2000 ,<br>
adaptive_thr = .TRUE. ,<br>
conv_thr = 1e-7 ,<br>
mixing_beta = 0.7 ,<br>
/<br>
ATOMIC_SPECIES<br>
H 1.00 H_coul.UPF<br>
K_POINTS {automatic}<br>
4 4 4 1 1 1<br>
CELL_PARAMETERS<br>
10.8377774848415 0.000000000 0.000000000<br>
0.000000000 9.61340921910764 0.000000000<br>
0.000000000 0.000000000 9.3653429545537<br>
ATOMIC_POSITIONS {crystal}<br>
H 0.1169058879 0.1136953577 0.3168063374<br>
H 0.1822329350 0.3499278896 0.3241739266<br>
H 0.3875333301 -0.1178562125 -0.3561001467<br>
H 0.3358622195 -0.3744769330 -0.3569543599<br>
H 0.3121488704 0.1021801920 -0.1577091204<br>
H 0.4237031076 0.3545048299 -0.1819474213<br>
H 0.1894299826 -0.1324192044 0.1601649835<br>
H 0.5513122970E-01 -0.4349133491 0.1268506669<br>
H 0.2017018714E-01 0.1184803407 0.4497432737<br>
H 0.2625999661 0.4093240920 0.4589260661<br>
H 0.4821099167 -0.1238894520 -0.4499568270<br>
H 0.2937871722 -0.3876876470 -0.4975792155<br>
H 0.3028296166 0.1291945419 -0.5789430271E-02<br>
H 0.4942895356 0.4004822756 -0.3300466427E-01<br>
H 0.2414701726 -0.1302347556 0.5808650069E-01<br>
H 0.3715706477E-01 -0.3476394195 0.1442552618E-01<br>
H 0.2814230136 0.1416771063 0.2351221958<br>
H 0.4870002182 0.3502399537 0.2318121195<br>
H 0.2399015853 -0.1280503068 -0.2167566110<br>
H 0.4107853299E-01 -0.3432705219 -0.2507115875<br>
H 0.1206889514E-01 0.1277382427 -0.3033524788<br>
H 0.2445150773 0.4286720669 -0.3034592554<br>
H -0.4843243928 -0.1279462854 0.2421694551<br>
H 0.2140660300 -0.3553370009 0.1863252642<br>
H 0.3843038857 0.9139317592E-01 0.3193689771<br>
H 0.4022042348 0.3282914446 0.3424327348<br>
H 0.1773426335 -0.5217711933E-01 -0.3255620232<br>
H 0.1134919038 -0.3226742906 -0.3467038010<br>
H 0.1259483323 0.1755880730 -0.1547193741<br>
H 0.1611954114 0.3694839072 -0.2091754685<br>
H 0.4184437267 -0.1650819146 0.1588836637<br>
H 0.3333709338 -0.4286720669 0.1989249095<br>
H 0.2204326490 0.1159838279 -0.4071393881<br>
H 0.3076276483E-01 0.3857112410 -0.4481416239<br>
H 0.2695202041 -0.1287784564 0.3705149952<br>
H 0.4658704247 -0.4302323875 0.4242236530<br>
H 0.4563666312 0.9022813658E-01 0.9479631491E-01<br>
H 0.3066126800 0.3620983899 0.1012990132<br>
H 0.3775681874E-01 -0.1006822843 -0.1043741809<br>
H 0.2052081253 -0.3708361850 -0.5784091438E-01<br>
H 0.3463809813 0.1462540466 -0.4665072087<br>
H 0.4285011393 0.3264190599 -0.3938990828<br>
H 0.1850933001 -0.1777725218 0.4445112176<br>
H 0.7675005334E-01 -0.4223267633 0.3937923062<br>
H 0.6281730742E-01 0.1288824778 0.3534307303E-01<br>
H 0.1614722209 0.3412941159 0.7141222732E-01<br>
H 0.4752819485 -0.2104352321 -0.8485540827E-01<br>
H 0.3326327750 -0.3755171467 -0.8039214406E-01<br>
H -0.4217654410 0.9137237165E-01 0.3431801714<br>
H -0.3413984099 0.3709402064 0.3246010333<br>
H -0.1145991419 -0.1229532597 -0.3383752219<br>
H -0.1571355384 -0.4013144465 -0.3168063374<br>
H -0.1362825544 0.1675784275 -0.2092822451<br>
H -0.7621488826E-01 0.4135889682 -0.1673190195<br>
H -0.3113184419 -0.1601929102 0.1094460721<br>
H -0.3892864571 -0.4059954082 0.1722307456<br>
H -0.4879229166 0.9376486317E-01 0.4724867014<br>
H -0.2927722039 0.3672994584 0.4404537047<br>
H -0.3943612983E-01 -0.1009735441 -0.4414146946<br>
H -0.1817715858 -0.4119246263 -0.4721663714<br>
H -0.1734673002 0.1259698794 -0.7716748906E-01<br>
H -0.6982981530E-02 0.3754131253 -0.4794271840E-01<br>
H -0.2426696805 -0.6961110099E-01 0.1413722921E-01<br>
H -0.4650399962 -0.3740608475 0.2644857761E-01<br>
H -0.2272606172 0.1072460328 0.2144075246<br>
H -0.3183309498E-01 0.3498238682 0.2298901397<br>
H -0.2973856960 -0.1724674319 -0.2298901397<br>
H -0.4745437897 -0.3807182152 -0.2407813586<br>
H -0.4921673293 0.1366840805 -0.2531674506<br>
H -0.2610313788 0.4039149808 -0.2691839490<br>
H 0.4901373928E-02 -0.1130712295 0.3043134687<br>
H -0.2473754424 -0.3932007796 0.2614960298<br>
H -0.1192126339 0.1232653238 0.3045270220<br>
H -0.1182899355 0.3969455490 0.3129623778<br>
H -0.3239594100 -0.6133099992E-01 -0.3239603733<br>
H -0.3993438697 -0.3406699877 -0.3503342073<br>
H -0.3886405682 0.1347076745 -0.1821609746<br>
H -0.3423211083 0.3634506677 -0.1478856681<br>
H -0.7888148665E-01 -0.1223291314 0.1789576749<br>
H -0.1649784748 -0.3799900656 0.1518364044<br>
H -0.3081812673 0.1180642553 -0.4622361424<br>
H -0.4429875043 0.3919525232 -0.4228355565<br>
H -0.1896145222 -0.1330433326 0.3822604273<br>
H -0.4350522980E-01 -0.3469112699 0.3961413926<br>
H -0.5110826466E-01 0.1393886362 0.5419983042E-01<br>
H -0.1993951253 0.3819664717 0.7913217953E-01<br>
H -0.4903219325 -0.4105723485E-01 -0.8715110637E-01<br>
H -0.2908345373 -0.4043310663 -0.1417993987<br>
H -0.1956120619 0.1026690925 -0.4682156352<br>
H -0.1006663960 0.3697959713 -0.4565769797<br>
H -0.3351240607 -0.1670583207 0.4085274846<br>
H -0.4610723930 -0.3749970398 0.4016937787<br>
H -0.3960221555 0.1043334344 0.8833632725E-01<br>
H -0.3179618704 0.3023901234 0.8651044643E-01<br>
H -0.1025117928 -0.1600888889 -0.9679303838E-01<br>
H -0.1675620304 -0.3812383221 -0.6439700104E-01<br>
<br>
Vitaly Gorelov,<br>
<br>
Maison de la Simulation USR 3441<br>
Bâtiment 565 - Digiteo<br>
CEA Saclay<br>
91191 Gif-sur-Yvette cedex<br>
E-mail: <a href="mailto:19gorelov93@gmail.com" target="_blank" rel="noreferrer">19gorelov93@gmail.com</a><br>
<br>
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