[QE-users] PBE0 hybrid functional calculation: Error in routine vcut_init (1): non-orthorombic case untested

[jiale shen]

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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