Dear QE users:
When I repeat the Si_PBE0 hybrid functional calculation in EXX_example, the
following error was encountered:
Error in routine vcut_init (1):
non-orthorombic case untested
The following are my input parameters:
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='silicon',
pseudo_dir = './',
outdir='./'
tstress = .TRUE.
/
&system
ibrav= 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc =12.0, nbnd = 8,
input_dft='pbe0', nqx1 = 2, nqx2 = 2, nqx3 = 2,
exxdiv_treatment='vcut_ws'
ecutvcut=0.7
x_gamma_extrapolation = .false.
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Si 28.086 Si_ONCV_PBE_sr.upf
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS
10
0.1250000 0.1250000 0.1250000 1.00
0.1250000 0.1250000 0.3750000 3.00
0.1250000 0.1250000 0.6250000 3.00
0.1250000 0.1250000 0.8750000 3.00
0.1250000 0.3750000 0.3750000 3.00
0.1250000 0.3750000 0.6250000 6.00
0.1250000 0.3750000 0.8750000 6.00
0.1250000 0.6250000 0.6250000 3.00
0.3750000 0.3750000 0.3750000 1.00
0.3750000 0.3750000 0.6250000 3.00
I only made minor parameter tweaks based on the original one, which I think
should not be the key cause of this error. How can I modify my parameters to
run smoothly? I would appreciate it if anyone could solve this problem.
--
Best Regards
Jiale Shen
Ph.D. Student
Beijing Institute of Technology
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