[Pw_forum] 答复: How to get band structure with hse correction in pwscf?
LEUNG Clarence
liangxy123 at hotmail.com
Fri May 12 11:18:08 CEST 2017
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: 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 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
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