I did a vc-relax calculation using HSE by Quantum ESPRESSO and after 22h time WALL the job was complete and JOB DONE
was mentionned in the end of the output file but I didn't find the optimized coordinates. I was just able to display the latest achieved coordinates by XCRYSDEN. So even fi the Job was done the convergence wasn't achieved.
Here are the stress and pressure achieved, as you can see the pressure is still so high, but normally it should be close to zero.
What can be the causes for not achieving optimized coordinates, please?
Edit: Input file
&CONTROL
.
.
.
verbosity='high',
tprnfor=.true.,
tstress=.true.,
etot_conv_thr =1e-5
forc_conv_thr =1e-4
/
&SYSTEM
occupations='fixed'
input_dft='hse',
nqx1 = 3, nqx2 =3, nqx3 =3,
x_gamma_extrapolation = .true.
exxdiv_treatment = 'gygi-baldereschi'
input_dft='hse',
/
&ELECTRONS
conv_thr=1d-07,
mixing_beta=0.1d0,
electron_maxstep = 3000
mixing_mode = 'plain'
/
&IONS
/
&CELL
cell_dofree='ibrav'
press=0.d0,
press_conv_thr=0.2d0
/
.
.
.
```