[QE-users] no geometry information at the end

[dlduran at uco.es]

Dear all,
  I'm working with a perovskite, doing preliminary calculations. That  
calculations are not needed to be converged, but at least to work  
properly for further optimization. I'm trying to do a vc-relax in the  
perovskite, in order to obtain the optimal geometry. However, at the  
end, I don't have any geometry information. I have made it with  
silicon, for instance, and it works.
  This is my .in:

&CONTROL
   calculation = 'vc-relax'
   outdir = '/tmp/'
   pseudo_dir = '/home/dlduran/ENERGIAS_RENOVABLES/PSEUDOPOTENCIALES/'
   etot_conv_thr = 1e-1
   forc_conv_thr = 1e-1
   nstep = 2 ! default = 50
  /

&SYSTEM
   ibrav = 2
   a = 12.16160
   nat = 114
   ntyp = 5
   ecutwfc = 10.0
   ecutrho = 40.0 ! it should be 4*ecutwfc
/

CELL_PARAMETERS angstrom
   6.080800000000000  -4.098100000000000   0.000000000000000
   6.080800000000000   4.098100000000000   0.000000000000000
  -0.461178449508037   0.000000000000002  31.372210470378228

&ELECTRONS

electron_maxstep = 2 ! default = 100
  /

&IONS
  /



&CELL
     cell_dofree='ibrav'
/

ATOMIC_SPECIES
   Br   79.90400  Br.pbe-dn-kjpaw_psl.1.0.0.UPF
    C   12.01060  C.pbe-n-kjpaw_psl.1.0.0.UPF
   Pb  207.20000  Pb.pbe-dn-kjpaw_psl.1.0.0.UPF
    H    1.00750  H.pbe-kjpaw_psl.1.0.0.UPF
    N   14.00650  N.pbe-n-kjpaw_psl.1.0.0.UPF

ATOMIC_POSITIONS crystal

Pb   0.455590000000000   0.064090000000000   0.036750000000000

  ...

H   0.536420000000000   0.733040000000000   0.949580000000000


K_POINTS (automatic)
   1 1 1 1 1 1

  Any help is kindly appreciated ...
  Best regards, David.


--------------------------
David López Durán
Department of Physics
University of Córdoba, Spain
Phone: +34 957 21 20 32
https://es.linkedin.com/in/davidlopezduran