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<p>Dear <span style="color:rgb(33,33,33); font-family:"Microsoft YaHei UI","Microsoft YaHei",微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont; font-size:13.3333px">Giuseppe,</span></p>
<p><span style="color:rgb(33,33,33); font-family:"Microsoft YaHei UI","Microsoft YaHei",微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont; font-size:13.3333px"><br>
</span></p>
<p><span style="color:rgb(33,33,33); font-family:"Microsoft YaHei UI","Microsoft YaHei",微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont; font-size:13.3333px">Thanks for you very help suggestion. I follow your method. I use 20 <span>automatic mesh and 10 additional
point with wk = 0, which is obtained from Xcrysden. </span></span></p>
<p><span style="color:rgb(33,33,33); font-family:"Microsoft YaHei UI","Microsoft YaHei",微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont; font-size:13.3333px"><span><br>
</span></span></p>
<p><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size:13.3333px">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?</span></font></p>
<p><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size:13.3333px"> <img size="47731" id="x_img791669" tabindex="0" style="max-width:99.9%" src="cid:1e216ae8-158c-4c6d-97af-880d3d5a573e"> </span></font></p>
<p><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size:13.3333px"><br>
</span></font></p>
<p><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size:13.3333px">Many thanks</span></font></p>
<p><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size:13.3333px">LIANG Xiongyi</span></font></p>
<p><font color="#212121" face="Microsoft YaHei UI, Microsoft YaHei, 微软雅黑, SimSun, 宋体, sans-serif, serif, EmojiFont"><span style="font-size:13.3333px">City University of Hong Kong</span></font></p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>发件人:</b> pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> 代表 Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
<b>发送时间:</b> 2017年5月12日 17:24:47<br>
<b>收件人:</b> PWSCF Forum<br>
<b>主题:</b> Re: [Pw_forum] 答复: How to get band structure with hse correction in pwscf?</font>
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Yes, it is, if you want to use many k-points.<br>
Best<br>
Giuseppe<br>
<br>
On Friday, May 12, 2017 09:18:08 AM LEUNG Clarence wrote:<br>
> Dear Giuseppe,<br>
> <br>
> <br>
> Thank you very much for your kindly suggestion.<br>
> <br>
> Does HSE band structure calculation take a very long time?<br>
> <br>
> <br>
> Thanks.<br>
> <br>
> <br>
> Clarence<br>
> <br>
> ________________________________<br>
> å‘件人: pw_forum-bounces@pwscf.org <pw_forum-bounces@pwscf.org> 代表 Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it><br>
> å‘é€æ—¶é—´: 2017å¹´5月12æ—¥ 16:57:38<br>
> 收件人: pw_forum@pwscf.org<br>
> 主题: Re: [Pw_forum] How to get band structure with hse correction in pwscf?<br>
> <br>
> <br>
> Dear Clarence<br>
> 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<br>
> <br>
> K_POINTS {automatic}<br>
> 8, 8, 8, 0, 0, 0<br>
> <br>
> In the pw output you find the K_POINTS {tpiba} trasformation of your automatic mesh, that is<br>
> <br>
> number of k points= 29 gaussian smearing, width (Ry)= 0.0100<br>
> cart. coord. in units 2pi/alat<br>
> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062<br>
> k( 2) = ( -0.1250000 0.1250000 -0.1250000), wk = 0.0312500<br>
> k( 3) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500<br>
> k( 4) = ( -0.3750000 0.3750000 -0.3750000), wk = 0.0312500<br>
> k( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0156250<br>
> k( 6) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375<br>
> k( 7) = ( -0.1250000 0.3750000 -0.1250000), wk = 0.0937500<br>
> k( 8) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0937500<br>
> k( 9) = ( 0.6250000 -0.3750000 0.6250000), wk = 0.0937500<br>
> k( 10) = ( 0.5000000 -0.2500000 0.5000000), wk = 0.0937500<br>
> k( 11) = ( 0.3750000 -0.1250000 0.3750000), wk = 0.0937500<br>
> k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0468750<br>
> k( 13) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0234375<br>
> k( 14) = ( -0.1250000 0.6250000 -0.1250000), wk = 0.0937500<br>
> k( 15) = ( 0.7500000 -0.2500000 0.7500000), wk = 0.0937500<br>
> k( 16) = ( 0.6250000 -0.1250000 0.6250000), wk = 0.0937500<br>
> k( 17) = ( 0.5000000 0.0000000 0.5000000), wk = 0.0468750<br>
> k( 18) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0234375<br>
> k( 19) = ( 0.8750000 -0.1250000 0.8750000), wk = 0.0937500<br>
> k( 20) = ( 0.7500000 0.0000000 0.7500000), wk = 0.0468750<br>
> k( 21) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0117188<br>
> k( 22) = ( -0.2500000 0.5000000 0.0000000), wk = 0.0937500<br>
> k( 23) = ( 0.6250000 -0.3750000 0.8750000), wk = 0.1875000<br>
> k( 24) = ( 0.5000000 -0.2500000 0.7500000), wk = 0.0937500<br>
> k( 25) = ( 0.7500000 -0.2500000 1.0000000), wk = 0.0937500<br>
> k( 26) = ( 0.6250000 -0.1250000 0.8750000), wk = 0.1875000<br>
> k( 27) = ( 0.5000000 0.0000000 0.7500000), wk = 0.0937500<br>
> k( 28) = ( -0.2500000 -1.0000000 0.0000000), wk = 0.0468750<br>
> k( 29) = ( -0.5000000 -1.0000000 0.0000000), wk = 0.0234375<br>
> <br>
> 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<br>
> the<br>
corresponding eigenvalues to draw a coarse band structure).<br>
> <br>
> K_POINTS {tpiba}<br>
> 31 <-- 29+2 added<br>
> 0.0000000 0.0000000 0.0000000 0.0039062<br>
> -0.1250000 0.1250000 -0.1250000 0.0312500<br>
> -0.2500000 0.2500000 -0.2500000 0.0312500<br>
> -0.3750000 0.3750000 -0.3750000 0.0312500<br>
> 0.5000000 -0.5000000 0.5000000 0.0156250<br>
> 0.0000000 0.2500000 0.0000000 0.0234375<br>
> -0.1250000 0.3750000 -0.1250000 0.0937500<br>
> -0.2500000 0.5000000 -0.2500000 0.0937500<br>
> 0.6250000 -0.3750000 0.6250000 0.0937500<br>
> 0.5000000 -0.2500000 0.5000000 0.0937500<br>
> 0.3750000 -0.1250000 0.3750000 0.0937500<br>
> 0.2500000 0.0000000 0.2500000 0.0468750<br>
> 0.0000000 0.5000000 0.0000000 0.0234375<br>
> -0.1250000 0.6250000 -0.1250000 0.0937500<br>
> 0.7500000 -0.2500000 0.7500000 0.0937500<br>
> 0.6250000 -0.1250000 0.6250000 0.0937500<br>
> 0.5000000 0.0000000 0.5000000 0.0468750<br>
> 0.0000000 0.7500000 0.0000000 0.0234375<br>
> 0.8750000 -0.1250000 0.8750000 0.0937500<br>
> 0.7500000 0.0000000 0.7500000 0.0468750<br>
> 0.0000000 -1.0000000 0.0000000 0.0117188<br>
> -0.2500000 0.5000000 0.0000000 0.0937500<br>
> 0.6250000 -0.3750000 0.8750000 0.1875000<br>
> 0.5000000 -0.2500000 0.7500000 0.0937500<br>
> 0.7500000 -0.2500000 1.0000000 0.0937500<br>
> 0.6250000 -0.1250000 0.8750000 0.1875000<br>
> 0.5000000 0.0000000 0.7500000 0.0937500<br>
> -0.2500000 -1.0000000 0.0000000 0.0468750<br>
> -0.5000000 -1.0000000 0.0000000 0.0234375<br>
> 0.1000000 0.1000000 0.1000000 0.0000000 <-- added<br>
> 0.2000000 0.2000000 0.2000000 0.0000000 <-- added<br>
> <br>
> However, remember that:<br>
> <br>
> 1) You pay for such additional k-points. Don't be too lavish!<br>
> 2) You must use a minimal q-point mesh<br>
> nqx1=1, nqx2=1, nqx3=1<br>
> 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.<br>
> <br>
> HTH<br>
> Giuseppe<br>
> <br>
> <br>
> On Friday, May 12, 2017 04:42:37 AM LEUNG Clarence wrote:<br>
> <br>
> > Dear QE users,<br>
> ><br>
> ><br>
> ><br>
> ><br>
> > HSE doesn't allow nscf calculations.<br>
> ><br>
> ><br>
> ><br>
> > How to get band structure with hse correction in pwscf?<br>
> ><br>
> ><br>
> ><br>
> ><br>
> > Many thanks.<br>
> ><br>
> ><br>
> ><br>
> ><br>
> > Clarence<br>
> ><br>
> ><br>
> ><br>
> > City University of Hong Kong<br>
> <br>
> <br>
> ********************************************************<br>
> - Article premier - Les hommes naissent et demeurent<br>
> libres et égaux en droits. Les distinctions sociales<br>
> ne peuvent être fondées que sur l'utilité commune<br>
> - Article 2 - Le but de toute association politique<br>
> est la conservation des droits naturels et<br>
> imprescriptibles de l'homme. Ces droits sont la liberté,<br>
> la propriété, la sûreté et la résistance à l'oppression.<br>
> ********************************************************<br>
> <br>
> Giuseppe Mattioli<br>
> CNR - ISTITUTO DI STRUTTURA DELLA MATERIA<br>
> v. Salaria Km 29,300 - C.P. 10<br>
> I 00015 - Monterotondo Stazione (RM), Italy<br>
> Tel + 39 06 90672342 - Fax +39 06 90672316<br>
> E-mail: <giuseppe.mattioli@ism.cnr.it><br>
> <a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/">http://www.ism.cnr.it/en/staff/giuseppe-mattioli/</a><br>
> ResearcherID: F-6308-2012<br>
> <br>
> _______________________________________________<br>
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> Pw_forum@pwscf.org<br>
> <a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
<br>
********************************************************<br>
- Article premier - Les hommes naissent et demeurent<br>
libres et égaux en droits. Les distinctions sociales<br>
ne peuvent être fondées que sur l'utilité commune<br>
- Article 2 - Le but de toute association politique<br>
est la conservation des droits naturels et <br>
imprescriptibles de l'homme. Ces droits sont la liberté,<br>
la propriété, la sûreté et la résistance à l'oppression.<br>
********************************************************<br>
<br>
Giuseppe Mattioli <br>
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA <br>
v. Salaria Km 29,300 - C.P. 10 <br>
I 00015 - Monterotondo Stazione (RM), Italy <br>
Tel + 39 06 90672342 - Fax +39 06 90672316 <br>
E-mail: <giuseppe.mattioli@ism.cnr.it><br>
<a href="http://www.ism.cnr.it/en/staff/giuseppe-mattioli/">http://www.ism.cnr.it/en/staff/giuseppe-mattioli/</a><br>
ResearcherID: F-6308-2012<br>
<br>
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