[Pw_forum] 答复: How to get band structure with hse correction in pwscf?
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Fri May 12 11:24:47 CEST 2017
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: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> 代表 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> å‘é€æ—¶é—´: 2017å¹´5月12æ—¥ 16:57:38
> 收件人: pw_forum at pwscf.org
> 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: <giuseppe.mattioli at ism.cnr.it>
> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
> ResearcherID: F-6308-2012
>
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********************************************************
- 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: <giuseppe.mattioli at ism.cnr.it>
http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
ResearcherID: F-6308-2012
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