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.seitso...@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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