[Pw_forum] problem in HSE band structure calculation
Ari P Seitsonen
Ari.P.Seitsonen at iki.fi
Mon Jun 5 15:18:29 CEST 2017
Dear Clarence,
How could we know, without having any details about your system, pseudo
potentials, ...? If you could provide them, maybe also the output as
attachment if it is not too large. Is the nqx1 = nqx2 = nqx3 = 1
sufficient? 30 Ry, hmm, this must be some "easy element" for the pseudo
potentials.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Fri, 2 Jun 2017, LEUNG Clarence wrote:
>
> Dear all,
>
> 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
> researchers(about 2eV obtained from vasp). I also calculated the PBE band gap, which agrees well with previous reports.
>
> I also attached my scf input file. The pseudopotentials is Norm-conserving.
>
> &SYSTEM
> ecutwfc=30,
> input_dft='hse',
> occupations='smearing',
> smearing = 'gaussian' ,
> degauss = 0.02 ,
> nosym = .true. ,
> vdw_corr = 'DFT-D' ,
> nqx1 = 1,
> nqx2 = 1 ,
> nqx3 = 1 ,
> /
> &ELECTRONS
> conv_thr=1d-06,
> mixing_beta=0.3d0,
> electron_maxstep = 1000 ,
> /
> &IONS
> ion_dynamics = 'bfgs',
> bfgs_ndim = 3 ,
> /
> K_POINTS
> 84
> 0.0000000 0.0000000 0.0000000 0.03125
> 0.0000000 0.1443377 0.0000000 0.06250
> 0.0000000 0.2886754 0.0000000 0.06250
> 0.0000000 0.4330131 0.0000000 0.06250
> 0.0000000 -0.5773508 0.0000000 0.03125
> 0.1250000 0.0721689 0.0000000 0.0625
> 0.1250000 0.2165066 0.0000000 0.0625
> 0.1250000 0.3608443 0.0000000 0.0625
> 0.1250000 0.5051820 0.0000000 0.0625
> 0.1250000 -0.5051820 0.0000000 0.0625
> 0.1250000 -0.3608443 0.0000000 0.0625
> 0.1250000 -0.2165066 0.0000000 0.0625
> 0.1250000 -0.0721689 0.0000000 0.0625
> 0.2500000 0.1443377 0.0000000 0.0625
> 0.2500000 0.2886754 0.0000000 0.0625
> 0.2500000 0.4330131 0.0000000 0.0625
> 0.2500000 0.5773508 0.0000000 0.0625
> 0.2500000 -0.4330131 0.0000000 0.0625
> 0.2500000 -0.2886754 0.0000000 0.0625
> 0.2500000 -0.1443377 0.0000000 0.0625
> 0.2500000 0.0000000 0.0000000 0.0625
> 0.3750000 0.2165066 0.0000000 0.0625
> 0.3750000 0.3608443 0.0000000 0.0625
> 0.3750000 0.5051820 0.0000000 0.0625
> 0.3750000 0.6495197 0.0000000 0.0625
> 0.3750000 -0.3608443 0.0000000 0.0625
> 0.3750000 -0.2165066 0.0000000 0.0625
> 0.3750000 -0.0721689 0.0000000 0.0625
> 0.3750000 0.0721689 0.0000000 0.0625
> -0.500000 -0.2886754 0.0000000 0.03125
> -0.500000 -0.1443377 0.0000000 0.0625
> -0.500000 0.0000000 0.0000000 0.0625
> -0.500000 0.1443377 0.0000000 0.0625
> -0.500000 -0.8660262 0.0000000 0.03125
> 0.0000000000 0.0000000000 0.0000000000 0
> 0.0277777778 0.0000000000 0.0000000000 0
> 0.0555555556 0.0000000000 0.0000000000 0
> 0.0833333333 0.0000000000 0.0000000000 0
> 0.1111111111 0.0000000000 0.0000000000 0
> 0.1388888889 0.0000000000 0.0000000000 0
> 0.1666666667 0.0000000000 0.0000000000 0
> 0.1944444444 0.0000000000 0.0000000000 0
> 0.2222222222 0.0000000000 0.0000000000 0
> 0.2500000000 0.0000000000 0.0000000000 0
> 0.2777777778 0.0000000000 0.0000000000 0
> 0.3055555556 0.0000000000 0.0000000000 0
> 0.3333333333 0.0000000000 0.0000000000 0
> 0.3611111111 0.0000000000 0.0000000000 0
> 0.3888888889 0.0000000000 0.0000000000 0
> 0.4166666667 0.0000000000 0.0000000000 0
> 0.4444444444 0.0000000000 0.0000000000 0
> 0.4722222222 0.0000000000 0.0000000000 0
> 0.5000000000 0.0000000000 0.0000000000 0
> 0.4833330000 0.0333330000 0.0000000000 0
> 0.4666660000 0.0666660000 0.0000000000 0
> 0.4499990000 0.0999990000 0.0000000000 0
> 0.4333320000 0.1333320000 0.0000000000 0
> 0.4166650000 0.1666650000 0.0000000000 0
> 0.3999980000 0.1999980000 0.0000000000 0
> 0.3833310000 0.2333310000 0.0000000000 0
> 0.3666640000 0.2666640000 0.0000000000 0
> 0.3499970000 0.2999970000 0.0000000000 0
> 0.3333300000 0.3333300000 0.0000000000 0
> 0.3174571429 0.3174571429 0.0000000000 0
> 0.3015842857 0.3015842857 0.0000000000 0
> 0.2857114286 0.2857114286 0.0000000000 0
> 0.2698385714 0.2698385714 0.0000000000 0
> 0.2539657143 0.2539657143 0.0000000000 0
> 0.2380928571 0.2380928571 0.0000000000 0
> 0.2222200000 0.2222200000 0.0000000000 0
> 0.2063471429 0.2063471429 0.0000000000 0
> 0.1904742857 0.1904742857 0.0000000000 0
> 0.1746014286 0.1746014286 0.0000000000 0
> 0.1587285714 0.1587285714 0.0000000000 0
> 0.1428557143 0.1428557143 0.0000000000 0
> 0.1269828571 0.1269828571 0.0000000000 0
> 0.1111100000 0.1111100000 0.0000000000 0
> 0.0952371429 0.0952371429 0.0000000000 0
> 0.0793642857 0.0793642857 0.0000000000 0
> 0.0634914286 0.0634914286 0.0000000000 0
> 0.0476185714 0.0476185714 0.0000000000 0
> 0.0317457143 0.0317457143 0.0000000000 0
> 0.0158728571 0.0158728571 0.0000000000 0
> 0.0000000000 0.0000000000 0.0000000000 0
>
> Thanks
>
> Clarence
>
> City University of Hong Kong
>
>
>
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