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 / [email protected] / 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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