[Pw_forum] Problem starting a phonon calculation (phq_readin (17))

Jota Be jotabe1789 at gmail.com
Thu Apr 24 06:44:11 CEST 2014


Dear all,
I'm trying to calculate the electron-phonon interaction for a HgF3 system,
and when i start the run with ph.x, the job crashes and i get the following
error:
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine phq_readin (17):
     reading inputph namelist
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

I'm using the  v.5.0.2 of PWSCF and PHONON. I append the input files for
the phonon run and both previous scf runs at the end.
I have been searching in the mailing list and the troubleshooting guide in
the manual unsuccessfully, so i hope someone can help me here. Sorry if it
is some silly mistake on my part.
Thank you very much!

----------------------------------------------------------------------------------------------
Jorge Botana Alcalde
Postdoctoral Fellow at the Beijing Computational Science Research Center
mobile phone: +86 13121221303
skype ID: jotabe1789
----------------------------------------------------------------------------------------------

Input for PHONON:
*************************************************************************************************************************
Electron-phonon coefficients for LiCs
 &inputph
  tr2_ph=1.0d-10,
  prefix='hgf3_scf',
  fildvscf='hgf3dv',
  amass(1)=200.590,
  amass(2)=18.9984,
  outdir =
'/home/jotabe/simulations/quantumespresso/hgfn/hgf3/fm-3m_primitive/050/temp_files',
  fildyn='hgf3.dyn',
  electron_phonon='interpolated',
  trans=.true.,
  ldisp=.true.
  nq1=4, nq2=6, nq3=6
*************************************************************************************************************************


input for SCF, high k-point density
**********************************************************************************************
 &CONTROL
                 calculation = 'scf' ,
                  pseudo_dir =
'/home/jotabe/software/espresso-5.0.2/pseudo' ,
                      outdir =
'/home/jotabe/simulations/quantumespresso/hgfn/hgf3/fm-3m_primitive/050/temp_files',
                      prefix = 'hgf3_scf' ,
               etot_conv_thr = 1.0D-5,
               forc_conv_thr = 1.0D-4
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 9.44863066,
                         nat = 4,
                        ntyp = 2,
                     ecutwfc = 90.0,
                     ecutrho = 450.0,
                 occupations = 'smearing',
                    smearing = 'methfessel-paxton',
                     degauss = 0.15,
                        la2F = .true.,
 /
 &ELECTRONS
                    conv_thr = 1.D-6,
 /
 &IONS
                ion_dynamics = 'bfgs',
               ion_positions = 'default',
 /
 &CELL
               cell_dynamics = 'bfgs',
 /
CELL_PARAMETERS alat
   1.046599634   0.000022347   0.000022347
   0.523310990   0.523284641   0.000016048
   0.523310990   0.000016048   0.523284641
ATOMIC_SPECIES
   Hg  200.590  Hg.pbe-dn-kjpaw_psl.0.2.2.UPF
   F   18.9984  F.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Hg       0.000000000   0.000000000   0.000000000
F        2.616499084   0.000055867   0.000055867
F        1.308319607   1.308228666   1.308228666
F        3.924790294   1.308274780   1.308274780
K_POINTS automatic
 8 16 16  0 0 0
*********************************************************************************************


Input for SCF, normal k-point density:
*********************************************************************************************
 &CONTROL
                 calculation = 'scf' ,
                  pseudo_dir =
'/home/jotabe/software/espresso-5.0.2/pseudo' ,
                      outdir =
'/home/jotabe/simulations/quantumespresso/hgfn/hgf3/fm-3m_primitive/050/temp_files',
                      prefix = 'hgf3_scf' ,
               etot_conv_thr = 1.0D-5,
               forc_conv_thr = 1.0D-4
 /
 &SYSTEM
                       ibrav = 0,
                   celldm(1) = 9.44863066,
                         nat = 4,
                        ntyp = 2,
                     ecutwfc = 90.0,
                     ecutrho = 450.0,
                 occupations = 'smearing',
                    smearing = 'methfessel-paxton',
                     degauss = 0.15,
 /
 &ELECTRONS
                    conv_thr =  1.0d-8,
                 mixing_beta = 0.7
 /
 &IONS
                ion_dynamics = 'bfgs',
               ion_positions = 'default',
 /
 &CELL
               cell_dynamics = 'bfgs',
 /
CELL_PARAMETERS alat
   1.046599634   0.000022347   0.000022347
   0.523310990   0.523284641   0.000016048
   0.523310990   0.000016048   0.523284641
ATOMIC_SPECIES
   Hg  200.590  Hg.pbe-dn-kjpaw_psl.0.2.2.UPF
   F   18.9984  F.pbe-n-kjpaw_psl.0.1.UPF
ATOMIC_POSITIONS angstrom
Hg       0.000000000   0.000000000   0.000000000
F        2.616499084   0.000055867   0.000055867
F        1.308319607   1.308228666   1.308228666
F        3.924790294   1.308274780   1.308274780
K_POINTS automatic
 6 10 10  0 0 0
*************************************************************************
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140424/f224b49b/attachment.html>


More information about the users mailing list