I want to do BSE directly on top of HSE06+SOC . After HSE06 calculation, the system has an energy gap of about 0.2eV, but YAMBO identified it as a metal and reported an error in the following BSE calculation.I also encountered the same error in the calculation of PBE+U@BSE. My DFT input is as follows:
Code: Select all
&control
calculation='scf',
prefix='mn',
restart_mode='from_scratch'
pseudo_dir = '/public1/home/scb3034/dongshan/pp/qe/sg15-lda/ONCVPSP_LDA-master/sg15_PBE_4.0.1'
wf_collect=.true.
nstep = 200
verbosity = 'high'
iprint = 2
/
&system
noncolin = .true.,
lspinorb = .true.,
ibrav = 0,
nat= 7,
ntyp= 3,
force_symmorphic=.true.
ecutwfc = 60,
! occupations='smearing', smearing='gaussian', degauss=0.001,
!! nspin=2,
starting_magnetization(1)= 1
! nosym = .TRUE.
nbnd = 260,
input_dft = 'hse',
nqx1 = 3, nqx2 =3, nqx3 =1,
/
&electrons
electron_maxstep = 100
conv_thr = 1.0e-6
diago_thr_init=5.0e-6,
diago_full_acc=.true.
diagonalization='david'
mixing_mode = 'plain'
mixing_beta = 0.6
/
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[06] Dipoles
============
System with reduced dimensionality
Smallest q vectors (crystal coordinates) :
0.083333 0.083333 0.000000
Lenght of G vectors in each direction: 0.88381344 0.88381344 0.16624592
[ERROR] STOP signal received while in[06] Dipoles
[ERROR] Covariant dipoles not implemented for metals