Yes, it is, if you want to use many k-points. Best Giuseppe On Friday, May 12, 2017 09:18:08 AM LEUNG Clarence wrote: > Dear Giuseppe, > > > Thank you very much for your kindly suggestion. > > Does HSE band structure calculation take a very long time? > > > Thanks. > > > Clarence > > ________________________________ > å件人: [email protected] <[email protected]> 代表 > Giuseppe Mattioli <[email protected]> > åéæ¶é´: 2017å¹´5æ12æ¥ 16:57:38 > æ¶ä»¶äºº: [email protected] > 主é¢: Re: [Pw_forum] How to get band structure with hse correction in pwscf? > > > Dear Clarence > You can only perform scf calculations with EXX, so you must find a > workaround. Let us suppose that your calculation is converged with this mesh > > K_POINTS {automatic} > 8, 8, 8, 0, 0, 0 > > In the pw output you find the K_POINTS {tpiba} trasformation of your > automatic mesh, that is > > number of k points= 29 gaussian smearing, width (Ry)= 0.0100 > cart. coord. in units 2pi/alat > k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 > k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500 > k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500 > k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500 > k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250 > k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 > k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500 > k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500 > k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500 > k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500 > k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500 > k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750 > k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375 > k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500 > k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500 > k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500 > k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750 > k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375 > k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500 > k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750 > k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188 > k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500 > k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000 > k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500 > k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500 > k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000 > k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500 > k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750 > k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375 > > Then you can copy this mesh in a new scf input and you can add further points > with wk=0.0 (they do not contribute to the potential but you can use > the corresponding eigenvalues to draw a coarse band structure). > > K_POINTS {tpiba} > 31 <-- 29+2 added > 0.0000000 0.0000000 0.0000000 0.0039062 > -0.1250000 0.1250000 -0.1250000 0.0312500 > -0.2500000 0.2500000 -0.2500000 0.0312500 > -0.3750000 0.3750000 -0.3750000 0.0312500 > 0.5000000 -0.5000000 0.5000000 0.0156250 > 0.0000000 0.2500000 0.0000000 0.0234375 > -0.1250000 0.3750000 -0.1250000 0.0937500 > -0.2500000 0.5000000 -0.2500000 0.0937500 > 0.6250000 -0.3750000 0.6250000 0.0937500 > 0.5000000 -0.2500000 0.5000000 0.0937500 > 0.3750000 -0.1250000 0.3750000 0.0937500 > 0.2500000 0.0000000 0.2500000 0.0468750 > 0.0000000 0.5000000 0.0000000 0.0234375 > -0.1250000 0.6250000 -0.1250000 0.0937500 > 0.7500000 -0.2500000 0.7500000 0.0937500 > 0.6250000 -0.1250000 0.6250000 0.0937500 > 0.5000000 0.0000000 0.5000000 0.0468750 > 0.0000000 0.7500000 0.0000000 0.0234375 > 0.8750000 -0.1250000 0.8750000 0.0937500 > 0.7500000 0.0000000 0.7500000 0.0468750 > 0.0000000 -1.0000000 0.0000000 0.0117188 > -0.2500000 0.5000000 0.0000000 0.0937500 > 0.6250000 -0.3750000 0.8750000 0.1875000 > 0.5000000 -0.2500000 0.7500000 0.0937500 > 0.7500000 -0.2500000 1.0000000 0.0937500 > 0.6250000 -0.1250000 0.8750000 0.1875000 > 0.5000000 0.0000000 0.7500000 0.0937500 > -0.2500000 -1.0000000 0.0000000 0.0468750 > -0.5000000 -1.0000000 0.0000000 0.0234375 > 0.1000000 0.1000000 0.1000000 0.0000000 <-- added > 0.2000000 0.2000000 0.2000000 0.0000000 <-- added > > However, remember that: > > 1) You pay for such additional k-points. Don't be too lavish! > 2) You must use a minimal q-point mesh > nqx1=1, nqx2=1, nqx3=1 > because k+q must be equivalent to some other k in the k-points list. If the > cell is small this can lead to unconverged results. > > HTH > Giuseppe > > > On Friday, May 12, 2017 04:42:37 AM LEUNG Clarence wrote: > > > Dear QE users, > > > > > > > > > > HSE doesn't allow nscf calculations. > > > > > > > > How to get band structure with hse correction in pwscf? > > > > > > > > > > Many thanks. > > > > > > > > > > Clarence > > > > > > > > City University of Hong Kong > > > ******************************************************** > - Article premier - Les hommes naissent et demeurent > libres et égaux en droits. Les distinctions sociales > ne peuvent être fondées que sur l'utilité commune > - Article 2 - Le but de toute association politique > est la conservation des droits naturels et > imprescriptibles de l'homme. Ces droits sont la liberté, > la propriété, la sûreté et la résistance à l'oppression. > ******************************************************** > > Giuseppe Mattioli > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > v. Salaria Km 29,300 - C.P. 10 > I 00015 - Monterotondo Stazione (RM), Italy > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <[email protected]> > http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ > ResearcherID: F-6308-2012 > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum
******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
