[Pw_forum] HSE calculation
jqli14 at fudan.edu.cn
jqli14 at fudan.edu.cn
Thu Jan 5 13:06:02 CET 2017
Dear Quantum Espresso users,
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?
The following is my input file. Thank you for your consideration!
Best wishes!
Jiqiang Li
Fudan University, China
%%%%%%%%%%%%%%%%%%%%%%%%%%%
&CONTROL
title = '1'
calculation = 'scf'
restart_mode = 'from_scratch'
outdir = './1'
pseudo_dir = './'
prefix = '1'
tstress = .true.
tprnfor = .true.
disk_io = 'none'
verbosity = 'high'
/
&SYSTEM
ibrav = 0
nat = 64
ntyp = 4
ecutwfc = 40
nosym = .true.
tot_charge = 2
occupations='smearing', smearing='gaussian', degauss=0.0015
input_dft = 'hse'
nqx1 = 1
nqx2 = 1
nqx3 = 1
exx_fraction = 0.25
/
&ELECTRONS
diagonalization = 'david'
conv_thr = 1.0D-10
! mixing_beta = 0.3
/
!&IONS
! ion_dynamics = 'bfgs'
! /
ATOMIC_SPECIES
Cu 63.546 Cu.nc.pbe.UPF
Zn 65.38 Zn.nc.pbe.UPF
Sn 118.710 Sn.nc.pbe.UPF
S 32.06 S.nc.pbe.UPF
K_POINTS gamma
CELL_PARAMETERS angstrom
10.8901996613000 0.000000000000000E+000 0.000000000000000E+000
7.540540000000000E-005 10.8900995252000 0.000000000000000E+000
-1.330617000000000E-004 -6.450591000000001E-004 10.8617000380000
ATOMIC_POSITIONS crystal
Cu 0.501822825617239 8.209585049845000E-004 -3.587372715888000E-004
Cu 0.247123584741201 0.245878105489351 0.497638837593854
Cu -3.300201265132100E-003 0.246297973190239 0.747736115954145
Cu 0.249999956404917 -9.075512491000000E-007 0.252075935894797
Cu 0.998167806938834 -8.247521468438000E-004 -3.614930078269000E-004
Cu 0.750818514719231 0.248169430879793 0.500387215747760
Cu 0.503702437589932 0.246700288309942 0.752294883959966
Cu 0.750000142082280 -5.261305244000000E-007 0.250013471551898
Cu 0.504110794881591 0.497130019670560 2.387199659440000E-003
Cu 0.252864021824887 0.754114287465916 0.497641282622189
Cu -3.704195077655900E-003 0.753301366753437 0.752296142763722
Cu 0.249999236820237 0.499998914444942 0.250013182582039
Cu 0.995875748692389 0.502868653338768 2.390474663852800E-003
Cu 0.749173286025747 0.751824906786787 0.500389207464035
Cu 0.503301976072833 0.753704886063385 0.747732698188728
Cu 0.750000264340525 0.499999872289094 0.247953552793443
S 0.121607711130560 0.119066726107911 0.128004116420937
S 0.377410970694754 0.368337305224885 0.623452478431281
S 0.126885481660098 0.128142136277065 0.628104013094463
S 0.377653504065843 0.379487027813697 0.128526410123051
S 0.372131518633960 0.127780399961450 0.372629646011111
S 0.118342036620952 0.372594923808515 0.876575437772911
S 0.129491327114066 0.372352660069188 0.371503083918088
S 0.379334214207609 0.122123268492755 0.871079119116580
S 0.622980711218032 0.121230496230355 0.128057562219561
S 0.872125990350811 0.370669474457333 0.628947185465573
S 0.627135346433278 0.128362738539397 0.627319397985374
S 0.877782158592530 0.377872619579312 0.127400953525378
S 0.871236086814705 0.127025188823458 0.371968945581645
S 0.621861966674097 0.376885089946700 0.871927004252818
S 0.630936881905509 0.371604494475657 0.372021999310852
S 0.878366210795192 0.122870165561448 0.872709760521635
S 0.122354911128635 0.620512219317389 0.128523510696737
S 0.373121190301768 0.871857201740837 0.628100325702825
S 0.122595407121820 0.631661221636976 0.623457680920035
S 0.378401629960358 0.880931755370115 0.128007691557354
S 0.370516759927977 0.627650572115622 0.371503234800683
S 0.120676019249323 0.877880018784136 0.871080486353522
S 0.127877053082689 0.872222465737074 0.372628362873367
S 0.381665109983142 0.627410813576234 0.876573570642188
S 0.622225243791753 0.622126275574244 0.127398395493092
S 0.872872581014923 0.871637376796884 0.627316989829439
S 0.627882496273248 0.629329558823215 0.628949791420298
S 0.877028056968618 0.878769311284339 0.128059546753167
S 0.869072985188352 0.628398420306380 0.372023399476006
S 0.621642750204393 0.877133981256401 0.872711115745701
S 0.628774116539949 0.872978079000506 0.371969741830591
S 0.878145790717181 0.623118862812509 0.871926456963634
Sn -7.608358306536000E-004 3.222581925182000E-004 0.499443342221132
Sn 0.256283989515477 0.242473334236634 7.086312024705200E-003
Sn 0.250000147719144 0.499998628230229 0.750015148413511
Sn 0.500756332281728 -3.228649230890000E-004 0.499443668263479
Sn 0.749674703021384 0.249241762433395 5.853144321951000E-004
Sn -7.528252332882800E-003 0.493714016457111 0.492943834309768
Sn 0.243712085123441 0.757526932064565 7.088098855306700E-003
Sn 0.507524071793615 0.506285644594180 0.492942589729261
Sn 0.750319939734500 0.750758314128771 5.864075895717000E-004
Zn -8.444909379011000E-004 0.248644383328342 0.249824392514012
Zn 0.501355703397740 0.249153332059540 0.250202955214345
Zn 0.750000814591615 0.499998819958268 0.751230280703815
Zn -1.354273739554800E-003 0.750845148370982 0.250202011729470
Zn 0.250001030302999 0.999999919970564 0.748797640094973
Zn 0.500847542910512 0.751353999698878 0.249827089512433
Zn 0.750000701673651 6.633853790000001E-008 0.750013712421637
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