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<p>Dear Giuseppe,</p>
<p><br>
</p>
<p>Thank you very much for your kindly suggestion.</p>
<p>Does HSE band structure calculation take a very long time?</p>
<p><br>
</p>
<p>Thanks.</p>
<p><br>
</p>
<p>Clarence </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 16:57:38<br>
<b>收件人:</b> pw_forum@pwscf.org<br>
<b>主题:</b> Re: [Pw_forum] How to get band structure with hse correction in pwscf?</font>
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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 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>
> Dear QE users,<br>
> <br>
> <br>
> HSE doesn't allow nscf calculations.<br>
> <br>
> How to get band structure with hse correction in pwscf?<br>
> <br>
> <br>
> Many thanks.<br>
> <br>
> <br>
> Clarence<br>
> <br>
> City University of Hong Kong<br>
<br>
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<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>
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E-mail: <giuseppe.mattioli@ism.cnr.it><br>
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ResearcherID: F-6308-2012<br>
<br>
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