<div dir="ltr">Dear all,<div>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: </div><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine phq_readin (17):</div><div> reading inputph namelist</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div>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.</div>
<div>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.</div><div>Thank you very much!</div>
<div><br></div><div>----------------------------------------------------------------------------------------------</div><div><div>Jorge Botana Alcalde</div><div>Postdoctoral Fellow at the Beijing Computational Science Research Center</div>
<div>mobile phone: +86 13121221303</div><div>skype ID: jotabe1789</div></div><div>----------------------------------------------------------------------------------------------</div><div><br></div><div>Input for PHONON:</div>
<div>*************************************************************************************************************************</div><div><div>Electron-phonon coefficients for LiCs</div><div> &inputph</div><div> tr2_ph=1.0d-10,</div>
<div> prefix='hgf3_scf',</div><div> fildvscf='hgf3dv',</div><div> amass(1)=200.590,</div><div> amass(2)=18.9984,</div><div> outdir = '/home/jotabe/simulations/quantumespresso/hgfn/hgf3/fm-3m_primitive/050/temp_files',</div>
<div> fildyn='hgf3.dyn',</div><div> electron_phonon='interpolated',</div><div> trans=.true.,</div><div> ldisp=.true.</div><div> nq1=4, nq2=6, nq3=6</div></div><div>*************************************************************************************************************************</div>
<div><br><br>input for SCF, high k-point density</div><div>**********************************************************************************************</div><div><div> &CONTROL</div><div> calculation = 'scf' ,</div>
<div> pseudo_dir = '/home/jotabe/software/espresso-5.0.2/pseudo' ,</div><div> outdir = '/home/jotabe/simulations/quantumespresso/hgfn/hgf3/fm-3m_primitive/050/temp_files',</div>
<div> prefix = 'hgf3_scf' ,</div><div> etot_conv_thr = 1.0D-5,</div><div> forc_conv_thr = 1.0D-4</div><div> /</div><div> &SYSTEM</div><div> ibrav = 0,</div>
<div> celldm(1) = 9.44863066,</div><div> nat = 4,</div><div> ntyp = 2,</div><div> ecutwfc = 90.0,</div><div> ecutrho = 450.0,</div>
<div> occupations = 'smearing',</div><div> smearing = 'methfessel-paxton',</div><div> degauss = 0.15,</div><div> la2F = .true.,</div>
<div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.D-6,</div><div> /</div><div> &IONS</div><div> ion_dynamics = 'bfgs',</div><div> ion_positions = 'default',</div>
<div> /</div><div> &CELL</div><div> cell_dynamics = 'bfgs',</div><div> /</div><div>CELL_PARAMETERS alat</div><div> 1.046599634 0.000022347 0.000022347</div><div> 0.523310990 0.523284641 0.000016048</div>
<div> 0.523310990 0.000016048 0.523284641</div><div>ATOMIC_SPECIES</div><div> Hg 200.590 Hg.pbe-dn-kjpaw_psl.0.2.2.UPF</div><div> F 18.9984 F.pbe-n-kjpaw_psl.0.1.UPF</div><div>ATOMIC_POSITIONS angstrom</div>
<div>Hg 0.000000000 0.000000000 0.000000000</div><div>F 2.616499084 0.000055867 0.000055867</div><div>F 1.308319607 1.308228666 1.308228666</div><div>F 3.924790294 1.308274780 1.308274780</div>
<div>K_POINTS automatic</div><div> 8 16 16 0 0 0</div></div><div>*********************************************************************************************</div><div><br></div><div><br></div><div>Input for SCF, normal k-point density:</div>
<div>*********************************************************************************************</div><div><div> &CONTROL</div><div> calculation = 'scf' ,</div><div> pseudo_dir = '/home/jotabe/software/espresso-5.0.2/pseudo' ,</div>
<div> outdir = '/home/jotabe/simulations/quantumespresso/hgfn/hgf3/fm-3m_primitive/050/temp_files',</div><div> prefix = 'hgf3_scf' ,</div><div> etot_conv_thr = 1.0D-5,</div>
<div> forc_conv_thr = 1.0D-4</div><div> /</div><div> &SYSTEM</div><div> ibrav = 0,</div><div> celldm(1) = 9.44863066,</div><div> nat = 4,</div>
<div> ntyp = 2,</div><div> ecutwfc = 90.0,</div><div> ecutrho = 450.0,</div><div> occupations = 'smearing',</div><div> smearing = 'methfessel-paxton',</div>
<div> degauss = 0.15,</div><div> /</div><div> &ELECTRONS</div><div> conv_thr = 1.0d-8,</div><div> mixing_beta = 0.7</div><div> /</div><div> &IONS</div><div> ion_dynamics = 'bfgs',</div>
<div> ion_positions = 'default',</div><div> /</div><div> &CELL</div><div> cell_dynamics = 'bfgs',</div><div> /</div><div>CELL_PARAMETERS alat</div><div> 1.046599634 0.000022347 0.000022347</div>
<div> 0.523310990 0.523284641 0.000016048</div><div> 0.523310990 0.000016048 0.523284641</div><div>ATOMIC_SPECIES</div><div> Hg 200.590 Hg.pbe-dn-kjpaw_psl.0.2.2.UPF</div><div> F 18.9984 F.pbe-n-kjpaw_psl.0.1.UPF</div>
<div>ATOMIC_POSITIONS angstrom</div><div>Hg 0.000000000 0.000000000 0.000000000</div><div>F 2.616499084 0.000055867 0.000055867</div><div>F 1.308319607 1.308228666 1.308228666</div><div>F 3.924790294 1.308274780 1.308274780</div>
<div>K_POINTS automatic</div><div> 6 10 10 0 0 0</div></div><div>*************************************************************************</div><div><br></div><div><br></div><div><br></div></div>