Dear Apsi, I have attached my input file but the out file is too large.
ecutwfc=30 is based on Standard Solid State Pseudopotentials (SSSP). And Giuseppe told me that " 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." Thanks. Clarence ________________________________ 发件人: [email protected] <[email protected]> 代表 Ari P Seitsonen <[email protected]> 发送时间: 2017年6月5日 21:18:29 收件人: PWSCF Forum 主题: Re: [Pw_forum] problem in HSE band structure calculation 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 > > >
4-4-scf.in
Description: 4-4-scf.in
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