[QE-users] vc-relax with PBE0 or HSE is not converging

[NAIMI SALMA]

Dear all,

I'm doing a vc-relax for my material with hybrid functionals and ONCV pseudopotentials.

When the job is done I can't find the optimized final coordinates and lattice parameter in the output file , also I noticed that the final pressure is positive and not close to zero, as bellow:

     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=      106.49
   0.00072391  -0.00000000   0.00000000          106.49       -0.00        0.00
  -0.00000000   0.00072391   0.00000000           -0.00      106.49        0.00
  -0.00000000  -0.00000000   0.00072391           -0.00       -0.00      106.49


 I repeated the calculation so many times by modifying some input  variables but the same problems always occur for PBE0 and HSE as well.


Before the last lines in the output file I find this:



...

Input lattice vectors:

    -0.50342437     0.00000000     0.50342437

     0.00000000     0.50342437     0.50342437

    -0.50342437     0.50342437     0.00000000

New lattice vectors in INITIAL alat:

    -0.50342437     0.00000000     0.50342437

     0.00000000     0.50342437     0.50342437

    -0.50342437     0.50342437     0.00000000

New lattice vectors in NEW alat (for information only):

    -0.50000000     0.00000000     0.50000000

     0.00000000     0.50000000     0.50000000

    -0.50000000     0.50000000     0.00000000

Discrepancy in bohr =     0.000000    0.000000    0.000000


     The maximum number of steps has been reached.


     End of BFGS Geometry Optimization

     new unit-cell volume =    382.92325 a.u.^3 (    56.74337 Ang^3 )

     density =      5.57333 g/cm^3


CELL_PARAMETERS (alat= 11.44879234)

  -0.503424371   0.000000000   0.503424371

   0.000000000   0.503424371   0.503424371

  -0.503424371   0.503424371   0.000000000


ATOMIC_POSITIONS (crystal)

....



Where this problem is coming from please and how can I fix it?

I attached my input file







------------------------------------------------------------
Salma NAIMI
PhD student - Mohamed 5 University-Rabat


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