[Pw_forum] HSE calculation

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Thu Jan 5 14:44:18 CET 2017


Sorry, in my previous post:

b) ecutfock is a very useful handle that reduces the ecutrho fft grid
in the case of exact exchange calculations. You should play around to
find convergence, but in my experience (-->) ecutfock=ecutwfc yields
satisfactory geometry optimizations, and (-->) ecutfock=2*ecutwfc yields
converged eigenvalues and energies.

Best
G.


Quoting jqli14 at fudan.edu.cn:

> 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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    Giuseppe Mattioli
    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
    v. Salaria Km 29,300 - C.P. 10
    I 00015 - Monterotondo Stazione (RM)
    Tel + 39 06 90672836 - Fax +39 06 90672316
    E-mail: <giuseppe.mattioli at ism.cnr.it>
    http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
    ResearcherID: F-6308-2012





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