Dear Giuseppe,
Thank you very much for your kindly suggestion. Does HSE band structure calculation take a very long time? Thanks. Clarence ________________________________ 发件人: [email protected] <[email protected]> 代表 Giuseppe Mattioli <[email protected]> 发送时间: 2017年5月12日 16:57:38 收件人: [email protected] 主题: 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
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