[QE-users] question related to relaxation

[sabrine ayari]

Hello
i am new in dft calculation
i wanted to do a calculation of the relaxation of the structure , but when
i write in the
cell_dofree='ibrav' an error msg appears
however if i change it by cell_dofree='all' it works.

can you  help me to understand why it doesn't work with cell_dofree='ibrav'

Thanks .

this is the program

&CONTROL
  calculation = 'vc-relax'
  outdir = './out/'
  prefix = 'aiida'
  pseudo_dir = './pseudo/'
  forc_conv_thr = 1e-4
/
&SYSTEM
  ibrav = 4
  a= 3.76102458e+00
  c=6.11797100e+00
  nat = 3
  ntyp = 2
  ecutwfc =   5.0000000000d+01
  occupations = 'smearing'
  smearing = 'gauss'
  degauss =   1.00000e-02
/
&ELECTRONS
  conv_thr =  1.00000e-06
/

&ions
ion_dynamics='bfgs'
/

&cell
    cell_dofree='ibrav'
    cell_dynamics='bfgs'
    press=0.0
    press_conv_thr=0.5

/

ATOMIC_SPECIES
Pt     195.084 pt_pbe_v1.4.uspp.F.UPF
Se     78.96 Se_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS {crystal}
Pt           0.0000000000       0.0000000000       0.0000000000
Se           0.3333333333       0.6666666667       0.2135830000
Se           0.6666666667       0.3333333333       0.7864170000
K_POINTS {automatic}
 6  6  2  0 0 0
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