[Pw_forum] How to get band structure with hse correction in pwscf?
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Thu Jun 1 10:42:08 CEST 2017
Dear Clarence
Of course something went wrong, but It is not possible to say what without a careful debugging of all the input and output files that you are fully
entitled to perform!
Somebody is maybe more expert than me in the usage of plotband.x (Have you used it to draw the attached band plot or is it hand-made?) and He/She can
likely give you better advice.
HTH
Giuseppe
On Wednesday, May 31, 2017 04:05:40 AM LEUNG Clarence wrote:
> Dear Giuseppe,
>
>
> Thanks for you very help suggestion. I follow your method. I use 20 automatic mesh and 10 additional point with wk = 0, which is obtained from
> Xcrysden.
>
> However, the resulting band structure is not good. It is noted that there are two part in the figure. Which part is the band structure?
>
> [cid:1e216ae8-158c-4c6d-97af-880d3d5a573e]
>
>
> Many thanks
>
> LIANG Xiongyi
>
> City University of Hong Kong
>
> ________________________________
> 发件人: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> 代表 Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
> 发送时间: 2017年5月12日 17:24:47
> 收件人: PWSCF Forum
> 主题: Re: [Pw_forum] 答复: How to get band structure with hse correction in pwscf?
>
>
> 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
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > 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: <giuseppe.mattioli at ism.cnr.it>
> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
> ResearcherID: F-6308-2012
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> 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: <giuseppe.mattioli at ism.cnr.it>
http://www.ism.cnr.it/en/staff/giuseppe-mattioli/
ResearcherID: F-6308-2012
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