[QE-users] QE 6.1 with HSE slow convergence
Vitaly Gorelov
19gorelov93 at gmail.com
Thu Jul 11 18:59:50 CEST 2019
Dear Users,
I'm doing HSE calculations on a thermal semimetallic H2 crystall (96
atoms). As I understood for a system with a small gap one should use
full mesh of q-vectors. However the convergence is very very slow if I
do so. Potentially, I would also like to use a larger twist grid.
I'm using QE 6.1 with ACE algorithm on a knl processor.
Here is the input file, maybe I still overlooked some convergence
parameters that could be optimized, or there is a parallelization trick
for knl processors that I can use?
Thank you in advance
input:
&CONTROL
calculation = 'scf' ,
restart_mode='from_scratch' ,
prefix = 'H' ,
pseudo_dir = './' ,
outdir = './pwscf' ,
tstress = .true. ,
tprnfor = .true. ,
verbosity = 'medium' ,
disk_io = 'high' ,
wf_collect=.true.
/
&SYSTEM
ibrav = 0. ,
celldm(1) = 1.0 ,
nosym = .true. ,
nat = 96,
ntyp = 1 ,
nspin = 1 ,
nbnd = 68 ,
ecutwfc = 40 ,
ecutfock = 60 ,
occupations = 'smearing' ,
smearing = 'f-d' ,
degauss = 0.0063336 ,
input_dft = 'hse' ,
exx_fraction = 0.25 ,
nqx1 = 4, nqx2 = 4, nqx3 = 4,
/
&ELECTRONS
diagonalization = 'david' ,
electron_maxstep = 2000 ,
adaptive_thr = .TRUE. ,
conv_thr = 1e-7 ,
mixing_beta = 0.7 ,
/
ATOMIC_SPECIES
H 1.00 H_coul.UPF
K_POINTS {automatic}
4 4 4 1 1 1
CELL_PARAMETERS
10.8377774848415 0.000000000 0.000000000
0.000000000 9.61340921910764 0.000000000
0.000000000 0.000000000 9.3653429545537
ATOMIC_POSITIONS {crystal}
H 0.1169058879 0.1136953577 0.3168063374
H 0.1822329350 0.3499278896 0.3241739266
H 0.3875333301 -0.1178562125 -0.3561001467
H 0.3358622195 -0.3744769330 -0.3569543599
H 0.3121488704 0.1021801920 -0.1577091204
H 0.4237031076 0.3545048299 -0.1819474213
H 0.1894299826 -0.1324192044 0.1601649835
H 0.5513122970E-01 -0.4349133491 0.1268506669
H 0.2017018714E-01 0.1184803407 0.4497432737
H 0.2625999661 0.4093240920 0.4589260661
H 0.4821099167 -0.1238894520 -0.4499568270
H 0.2937871722 -0.3876876470 -0.4975792155
H 0.3028296166 0.1291945419 -0.5789430271E-02
H 0.4942895356 0.4004822756 -0.3300466427E-01
H 0.2414701726 -0.1302347556 0.5808650069E-01
H 0.3715706477E-01 -0.3476394195 0.1442552618E-01
H 0.2814230136 0.1416771063 0.2351221958
H 0.4870002182 0.3502399537 0.2318121195
H 0.2399015853 -0.1280503068 -0.2167566110
H 0.4107853299E-01 -0.3432705219 -0.2507115875
H 0.1206889514E-01 0.1277382427 -0.3033524788
H 0.2445150773 0.4286720669 -0.3034592554
H -0.4843243928 -0.1279462854 0.2421694551
H 0.2140660300 -0.3553370009 0.1863252642
H 0.3843038857 0.9139317592E-01 0.3193689771
H 0.4022042348 0.3282914446 0.3424327348
H 0.1773426335 -0.5217711933E-01 -0.3255620232
H 0.1134919038 -0.3226742906 -0.3467038010
H 0.1259483323 0.1755880730 -0.1547193741
H 0.1611954114 0.3694839072 -0.2091754685
H 0.4184437267 -0.1650819146 0.1588836637
H 0.3333709338 -0.4286720669 0.1989249095
H 0.2204326490 0.1159838279 -0.4071393881
H 0.3076276483E-01 0.3857112410 -0.4481416239
H 0.2695202041 -0.1287784564 0.3705149952
H 0.4658704247 -0.4302323875 0.4242236530
H 0.4563666312 0.9022813658E-01 0.9479631491E-01
H 0.3066126800 0.3620983899 0.1012990132
H 0.3775681874E-01 -0.1006822843 -0.1043741809
H 0.2052081253 -0.3708361850 -0.5784091438E-01
H 0.3463809813 0.1462540466 -0.4665072087
H 0.4285011393 0.3264190599 -0.3938990828
H 0.1850933001 -0.1777725218 0.4445112176
H 0.7675005334E-01 -0.4223267633 0.3937923062
H 0.6281730742E-01 0.1288824778 0.3534307303E-01
H 0.1614722209 0.3412941159 0.7141222732E-01
H 0.4752819485 -0.2104352321 -0.8485540827E-01
H 0.3326327750 -0.3755171467 -0.8039214406E-01
H -0.4217654410 0.9137237165E-01 0.3431801714
H -0.3413984099 0.3709402064 0.3246010333
H -0.1145991419 -0.1229532597 -0.3383752219
H -0.1571355384 -0.4013144465 -0.3168063374
H -0.1362825544 0.1675784275 -0.2092822451
H -0.7621488826E-01 0.4135889682 -0.1673190195
H -0.3113184419 -0.1601929102 0.1094460721
H -0.3892864571 -0.4059954082 0.1722307456
H -0.4879229166 0.9376486317E-01 0.4724867014
H -0.2927722039 0.3672994584 0.4404537047
H -0.3943612983E-01 -0.1009735441 -0.4414146946
H -0.1817715858 -0.4119246263 -0.4721663714
H -0.1734673002 0.1259698794 -0.7716748906E-01
H -0.6982981530E-02 0.3754131253 -0.4794271840E-01
H -0.2426696805 -0.6961110099E-01 0.1413722921E-01
H -0.4650399962 -0.3740608475 0.2644857761E-01
H -0.2272606172 0.1072460328 0.2144075246
H -0.3183309498E-01 0.3498238682 0.2298901397
H -0.2973856960 -0.1724674319 -0.2298901397
H -0.4745437897 -0.3807182152 -0.2407813586
H -0.4921673293 0.1366840805 -0.2531674506
H -0.2610313788 0.4039149808 -0.2691839490
H 0.4901373928E-02 -0.1130712295 0.3043134687
H -0.2473754424 -0.3932007796 0.2614960298
H -0.1192126339 0.1232653238 0.3045270220
H -0.1182899355 0.3969455490 0.3129623778
H -0.3239594100 -0.6133099992E-01 -0.3239603733
H -0.3993438697 -0.3406699877 -0.3503342073
H -0.3886405682 0.1347076745 -0.1821609746
H -0.3423211083 0.3634506677 -0.1478856681
H -0.7888148665E-01 -0.1223291314 0.1789576749
H -0.1649784748 -0.3799900656 0.1518364044
H -0.3081812673 0.1180642553 -0.4622361424
H -0.4429875043 0.3919525232 -0.4228355565
H -0.1896145222 -0.1330433326 0.3822604273
H -0.4350522980E-01 -0.3469112699 0.3961413926
H -0.5110826466E-01 0.1393886362 0.5419983042E-01
H -0.1993951253 0.3819664717 0.7913217953E-01
H -0.4903219325 -0.4105723485E-01 -0.8715110637E-01
H -0.2908345373 -0.4043310663 -0.1417993987
H -0.1956120619 0.1026690925 -0.4682156352
H -0.1006663960 0.3697959713 -0.4565769797
H -0.3351240607 -0.1670583207 0.4085274846
H -0.4610723930 -0.3749970398 0.4016937787
H -0.3960221555 0.1043334344 0.8833632725E-01
H -0.3179618704 0.3023901234 0.8651044643E-01
H -0.1025117928 -0.1600888889 -0.9679303838E-01
H -0.1675620304 -0.3812383221 -0.6439700104E-01
Vitaly Gorelov,
Maison de la Simulation USR 3441
Bâtiment 565 - Digiteo
CEA Saclay
91191 Gif-sur-Yvette cedex
E-mail: 19gorelov93 at gmail.com
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