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

[lyzhao]

Dear all,
I met the error mentioned in title when running the following input file with QE6.3.

Any help will be appreciated.
Youzhao Lan

!~ input file for monolayer WS2
!~ Point group of crystal =    24: D3h, -62m, -6 2 m
 &control
    calculation = 'scf'
    prefix = 'pw'
    wf_collect = .true.
    outdir = 'scfout'
    verbosity = 'high'
 /

 &system
   ibrav = 4,
   celldm(1) = 6.0079,
   celldm(3) = 6.3277,
   nat=            3 ,
   ntyp=            2 ,
   ecutwfc = 60,
   ecutrho = 240,
   ecutfock = 240
   nbnd = 45,
   force_symmorphic=.true.
   noncolin= .TRUE.
   lspinorb= .TRUE.
   input_dft='hse'
   screening_parameter=0.055 
   exxdiv_treatment='vcut_ws'
   ecutvcut=1.0
   x_gamma_extrapolation=.false.
 /

 &electrons
    electron_maxstep = 100
    conv_thr = 1.0d-10
 /

 ATOMIC_SPECIES
   S   32.07  S_ONCV_PBE_FR-1.1.upf
   W  183.80  W_ONCV_PBE_FR-1.0.upf

 ATOMIC_POSITIONS crystal
   S    0.333333    0.666667    0.577953
   S    0.333333    0.666667   -0.577953
   W    0.666667    0.333333    0.500000

 K_POINTS automatic
 6 6 1 0 0 0


 


2022-10-07  23:22:12
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20221007/1add9385/attachment.html>