[Pw_forum] About getting Raman Spectrum for a 24 atom-hybrid halide perovskite

[Josue Itsman Clavijo Penagos]

Dear Ari, thanks for you reply and kind attention. By checking my input
files, I managed to get the phonon code running under the  'tr2_ph'  threshold
value of 1.0D-12. So, the code successfully ends the electric fields
calculation, dielectric constant and effective charges (dF/dE) stages.
Nevertheless, I still have an issue: the second order response computation
does not converge; for example, after 11 iterations, calculations the
|ddv_scf|^2 term  gives as high as 1E+06.

Here is my pw.in and ph.in files, so you or any in the pwscf forum can give
me some light of advice...

-------------
pw.in:

 &CONTROL
                       title = 'MAPbI3-no-H-NC-PZ' ,
                 calculation = 'scf' ,
                      outdir = '/home/quantum/Descargas/mapbi-real/' ,
                  pseudo_dir =
'/home/quantum/Descargas/espresso-5.2.0-GPU/pseudo_PZ_NC/' ,
                      prefix = 'MAPbI3-real' ,
 /
 &SYSTEM
                       ibrav = 6,
                   celldm(1) = 16.722185273,
                   celldm(3) = 1.428636004,
                         nat = 24,
                        ntyp = 4,
                     ecutwfc = 70 ,
                     ecutrho = 280 ,
                    noncolin = .false. ,
 /
 &ELECTRONS
            electron_maxstep = 1000,
                 startingpot = 'atomic' ,
                 startingwfc = 'atomic+random' ,
                 mixing_beta = 0.7 ,
 /
ATOMIC_SPECIES
   Pb  207.20000  Pb.rel-pz-n-nc.UPF
    I  126.90400  I.rel-pz-n-nc.UPF
    C   12.01070  C.rel-pz-nc.UPF
    N   14.00670  N.rel-pz-nc.UPF
ATOMIC_POSITIONS alat
    C      0.500000000    0.000000000    0.352000000
    C      0.000000000    0.500000000    0.852000000
    C      0.000000000    0.500000000    0.352000000
    C      0.500000000    0.000000000    0.852000000
    I      0.000000000    0.000000000    0.247200000
    I      0.500000000    0.500000000    0.747200000
    I      0.000000000    0.000000000    0.747200000
    I      0.500000000    0.500000000    0.247200000
    I      0.214200000    0.714200000    0.004600000
    I      0.714200000    0.214200000    0.504600000
    I      0.785800000    0.285800000    0.004600000
    I      0.285800000    0.785800000    0.504600000
    I      0.285800000    0.214200000    0.004600000
    I      0.785800000    0.714200000    0.504600000
    I      0.714200000    0.785800000    0.004600000
    I      0.214200000    0.285800000    0.504600000
    N      0.500000000    0.000000000    0.242000000
    N      0.000000000    0.500000000    0.742000000
    N      0.000000000    0.500000000    0.242000000
    N      0.500000000    0.000000000    0.742000000
   Pb      0.000000000    0.000000000    0.000000000
   Pb      0.500000000    0.500000000    0.500000000
   Pb      0.000000000    0.000000000    0.500000000
   Pb      0.500000000    0.500000000    0.000000000
K_POINTS automatic
  4 4 4   0 0 0
----------END OF FILE--------

ph.in:

'MAPbI3-no-H-NC-PZ'
 &INPUTPH
                      outdir = '/home/quantum/Descargas/mapbi-real/' ,
                      prefix = 'MAPbI3-real' ,
                      fildyn = 'dmat.MAPbI3' ,
                       trans = .true.,
                       epsil = .true.,
                      lraman = .true.,
                     recover = .false. ,
                       qplot = .false. ,
                    amass(1) = 207.20000,
                    amass(2) = 126.90400,
                    amass(3) = 12.01070,
                    amass(4) = 14.00670,
                 max_seconds = 700000,
 /
0 0 0

------END OF FILE------



Best regards,

Josué Clavijo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160217/95351f39/attachment.html>