[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
*************************************************************************
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