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Dear Apsi,</div>
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<br>
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I have attached my input file but the out file is too large.</div>
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<br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif,serif,EmojiFont; font-size:16px; margin-top:0px; margin-bottom:0px">
ecutwfc=30 is based on Standard Solid State Pseudopotentials (SSSP). <br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif,serif,EmojiFont; font-size:16px; margin-top:0px; margin-bottom:0px">
And <font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px"> </span></font><font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px">Giuseppe
told me that " </span></font><font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px">You must use a minimal q-point mesh, </span></font><font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px">nqx1=1,
nqx2=1, nqx3=1, </span></font></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif,serif,EmojiFont; font-size:16px; margin-top:0px; margin-bottom:0px">
<font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px">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."</span></font></div>
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<font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px"><br>
</span></font></div>
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<font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px">Thanks.</span></font></div>
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<font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px"><br>
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<font face="Microsoft YaHei UI,Microsoft YaHei,微软雅黑,SimSun,宋体,sans-serif,serif,EmojiFont" size="1" color="#212121"><span style="font-size:13.32px">Clarence</span></font></div>
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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 Ari P Seitsonen <Ari.P.Seitsonen@iki.fi><br>
<b>发送时间:</b> 2017年6月5日 21:18:29<br>
<b>收件人:</b> PWSCF Forum<br>
<b>主题:</b> Re: [Pw_forum] problem in HSE band structure calculation</font>
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Dear Clarence,<br>
<br>
How could we know, without having any details about your system, pseudo <br>
potentials, ...? If you could provide them, maybe also the output as <br>
attachment if it is not too large. Is the nqx1 = nqx2 = nqx3 = 1 <br>
sufficient? 30 Ry, hmm, this must be some "easy element" for the pseudo <br>
potentials.<br>
<br>
Greetings,<br>
<br>
apsi<br>
<br>
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-<br>
Ari Paavo Seitsonen / Ari.P.Seitsonen@iki.fi / <a href="http://www.iki.fi/~apsi/">
http://www.iki.fi/~apsi/</a><br>
Ecole Normale Supérieure (ENS), Département de Chimie, Paris<br>
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935<br>
<br>
<br>
On Fri, 2 Jun 2017, LEUNG Clarence wrote:<br>
<br>
> <br>
> Dear all,<br>
> <br>
> I use the HSE function to calculate the band structure of my system. However, I found that the band gap is much smaller than that of other<br>
> researchers(about 2eV obtained from vasp). I also calculated the PBE band gap, which agrees well with previous reports.<br>
> <br>
> I also attached my scf input file. The pseudopotentials is Norm-conserving. <br>
> <br>
> &SYSTEM<br>
> ecutwfc=30,<br>
> input_dft='hse',<br>
> occupations='smearing',<br>
> smearing = 'gaussian' ,<br>
> degauss = 0.02 ,<br>
> nosym = .true. ,<br>
> vdw_corr = 'DFT-D' ,<br>
> nqx1 = 1,<br>
> nqx2 = 1 ,<br>
> nqx3 = 1 ,<br>
> /<br>
> &ELECTRONS<br>
> conv_thr=1d-06,<br>
> mixing_beta=0.3d0,<br>
> electron_maxstep = 1000 ,<br>
> /<br>
> &IONS<br>
> ion_dynamics = 'bfgs',<br>
> bfgs_ndim = 3 ,<br>
> /<br>
> K_POINTS<br>
> 84<br>
> 0.0000000 0.0000000 0.0000000 0.03125<br>
> 0.0000000 0.1443377 0.0000000 0.06250<br>
> 0.0000000 0.2886754 0.0000000 0.06250<br>
> 0.0000000 0.4330131 0.0000000 0.06250<br>
> 0.0000000 -0.5773508 0.0000000 0.03125<br>
> 0.1250000 0.0721689 0.0000000 0.0625<br>
> 0.1250000 0.2165066 0.0000000 0.0625<br>
> 0.1250000 0.3608443 0.0000000 0.0625<br>
> 0.1250000 0.5051820 0.0000000 0.0625<br>
> 0.1250000 -0.5051820 0.0000000 0.0625<br>
> 0.1250000 -0.3608443 0.0000000 0.0625<br>
> 0.1250000 -0.2165066 0.0000000 0.0625<br>
> 0.1250000 -0.0721689 0.0000000 0.0625<br>
> 0.2500000 0.1443377 0.0000000 0.0625<br>
> 0.2500000 0.2886754 0.0000000 0.0625<br>
> 0.2500000 0.4330131 0.0000000 0.0625<br>
> 0.2500000 0.5773508 0.0000000 0.0625<br>
> 0.2500000 -0.4330131 0.0000000 0.0625<br>
> 0.2500000 -0.2886754 0.0000000 0.0625<br>
> 0.2500000 -0.1443377 0.0000000 0.0625<br>
> 0.2500000 0.0000000 0.0000000 0.0625<br>
> 0.3750000 0.2165066 0.0000000 0.0625<br>
> 0.3750000 0.3608443 0.0000000 0.0625<br>
> 0.3750000 0.5051820 0.0000000 0.0625<br>
> 0.3750000 0.6495197 0.0000000 0.0625<br>
> 0.3750000 -0.3608443 0.0000000 0.0625<br>
> 0.3750000 -0.2165066 0.0000000 0.0625<br>
> 0.3750000 -0.0721689 0.0000000 0.0625<br>
> 0.3750000 0.0721689 0.0000000 0.0625<br>
> -0.500000 -0.2886754 0.0000000 0.03125<br>
> -0.500000 -0.1443377 0.0000000 0.0625<br>
> -0.500000 0.0000000 0.0000000 0.0625<br>
> -0.500000 0.1443377 0.0000000 0.0625<br>
> -0.500000 -0.8660262 0.0000000 0.03125<br>
> 0.0000000000 0.0000000000 0.0000000000 0<br>
> 0.0277777778 0.0000000000 0.0000000000 0<br>
> 0.0555555556 0.0000000000 0.0000000000 0<br>
> 0.0833333333 0.0000000000 0.0000000000 0<br>
> 0.1111111111 0.0000000000 0.0000000000 0<br>
> 0.1388888889 0.0000000000 0.0000000000 0<br>
> 0.1666666667 0.0000000000 0.0000000000 0<br>
> 0.1944444444 0.0000000000 0.0000000000 0<br>
> 0.2222222222 0.0000000000 0.0000000000 0<br>
> 0.2500000000 0.0000000000 0.0000000000 0<br>
> 0.2777777778 0.0000000000 0.0000000000 0<br>
> 0.3055555556 0.0000000000 0.0000000000 0<br>
> 0.3333333333 0.0000000000 0.0000000000 0<br>
> 0.3611111111 0.0000000000 0.0000000000 0<br>
> 0.3888888889 0.0000000000 0.0000000000 0<br>
> 0.4166666667 0.0000000000 0.0000000000 0<br>
> 0.4444444444 0.0000000000 0.0000000000 0<br>
> 0.4722222222 0.0000000000 0.0000000000 0<br>
> 0.5000000000 0.0000000000 0.0000000000 0<br>
> 0.4833330000 0.0333330000 0.0000000000 0<br>
> 0.4666660000 0.0666660000 0.0000000000 0<br>
> 0.4499990000 0.0999990000 0.0000000000 0<br>
> 0.4333320000 0.1333320000 0.0000000000 0<br>
> 0.4166650000 0.1666650000 0.0000000000 0<br>
> 0.3999980000 0.1999980000 0.0000000000 0<br>
> 0.3833310000 0.2333310000 0.0000000000 0<br>
> 0.3666640000 0.2666640000 0.0000000000 0<br>
> 0.3499970000 0.2999970000 0.0000000000 0<br>
> 0.3333300000 0.3333300000 0.0000000000 0<br>
> 0.3174571429 0.3174571429 0.0000000000 0<br>
> 0.3015842857 0.3015842857 0.0000000000 0<br>
> 0.2857114286 0.2857114286 0.0000000000 0<br>
> 0.2698385714 0.2698385714 0.0000000000 0<br>
> 0.2539657143 0.2539657143 0.0000000000 0<br>
> 0.2380928571 0.2380928571 0.0000000000 0<br>
> 0.2222200000 0.2222200000 0.0000000000 0<br>
> 0.2063471429 0.2063471429 0.0000000000 0<br>
> 0.1904742857 0.1904742857 0.0000000000 0<br>
> 0.1746014286 0.1746014286 0.0000000000 0<br>
> 0.1587285714 0.1587285714 0.0000000000 0<br>
> 0.1428557143 0.1428557143 0.0000000000 0<br>
> 0.1269828571 0.1269828571 0.0000000000 0<br>
> 0.1111100000 0.1111100000 0.0000000000 0<br>
> 0.0952371429 0.0952371429 0.0000000000 0<br>
> 0.0793642857 0.0793642857 0.0000000000 0<br>
> 0.0634914286 0.0634914286 0.0000000000 0<br>
> 0.0476185714 0.0476185714 0.0000000000 0<br>
> 0.0317457143 0.0317457143 0.0000000000 0<br>
> 0.0158728571 0.0158728571 0.0000000000 0<br>
> 0.0000000000 0.0000000000 0.0000000000 0<br>
> <br>
> Thanks<br>
> <br>
> Clarence<br>
> <br>
> City University of Hong Kong<br>
> <br>
> <br>
></div>
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