To get a typical input file without running the script, select the calculation type here:
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&qe2pert
! ***Mandatory parameters***
l_qe2pert_prefix_end1_prefix_end2 = 'prefix'
l_qe2pert_outdir_end1_outdir_end2 = './tmp'
l_qe2pert_phdir_end1_phdir_end2 = 'phdir'
! coarse k grid (used to construct Wannier functions)
l_qe2pert_nk1_end1_nk1_end2 = 8
l_qe2pert_nk2_end1_nk2_end2 = 8
l_qe2pert_nk3_end1_nk3_end2 = 8
! number of wannier functions
l_qe2pert_num_wann_end1_num_wann_end2 = 1
! ***Optional parameters***
! l_qe2pert_dft_band_min_end1_dft_band_min_end2 = 1
! l_qe2pert_dft_band_max_end1_dft_band_max_end2 = 10000
! l_qe2pert_dis_win_min_end1_dis_win_min_end2 = -9999.0
! l_qe2pert_system_2d_end1_system_2d_end2 = .false.
! l_qe2pert_lwannier_end1_lwannier_end2 = .true.
! l_qe2pert_debug_end1_debug_end2 = .false.
! l_qe2pert_load_ephmat_end1_load_ephmat_end2 = .false.
! l_qe2pert_asr_end1_asr_end2 = 'crystal'
! l_qe2pert_polar_alpha_end1_polar_alpha_end2 = 1.0
! l_qe2pert_thickness_2d_end1_thickness_2d_end2 = 6.0 ! Å
! l_qe2pert_eig_corr_end1_eig_corr_end2 = ''
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'bands'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_fklist_end1_fklist_end2 = ''
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'phdisp'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_fqlist_end1_fqlist_end2 = ''
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'ephmat'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_fklist_end1_fklist_end2 = ''
l_pert_fqlist_end1_fqlist_end2 = ''
! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2 = 1.0 ! meV
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'setup'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 1
l_pert_ftemper_end1_ftemper_end2 = ''
! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2 = -9999.0 ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2 = 9999.0 ! eV
! l_pert_find_efermi_end1_find_efermi_end2 = .false.
! l_pert_hole_end1_hole_end2 = .false.
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'imsigma'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_ftemper_end1_ftemper_end2 = ''
l_pert_fklist_end1_fklist_end2 = ''
! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
! l_pert_delta_smear_end1_delta_smear_end2 = 10.0 ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2 = 1.0 ! meV
! l_pert_polar_split_end1_polar_split_end2 = ''
! l_pert_fqlist_end1_fqlist_end2 = ''
! l_pert_sampling_end1_sampling_end2 = 'uniform'
! l_pert_cauchy_scale_end1_cauchy_scale_end2 = 0.05
! l_pert_nsamples_end1_nsamples_end2 = 100000
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'meanfp'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_fklist_end1_fklist_end2 = ''
l_pert_ftemper_end1_ftemper_end2 = ''
! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'trans'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 1
l_pert_ftemper_end1_ftemper_end2 = ''
! ***Optional parameters***
! l_pert_boltz_qdim_end1_boltz_qdim_end2(1) = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2) = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3) = 0
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2 = -9999.0 ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2 = 9999.0 ! eV
! l_pert_delta_smear_end1_delta_smear_end2 = 10.0 ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2 = 1.0 ! meV
! l_pert_boltz_nstep_end1_boltz_nstep_end2 = 0
! l_pert_boltz_de_end1_boltz_de_end2 = 1.0 ! meV
! l_pert_trans_thr_end1_trans_thr_end2 = 0.002
! l_pert_hole_end1_hole_end2 = .false.
! l_pert_load_scatter_eph_end1_load_scatter_eph_end2 = .false.
! l_pert_tmp_dir_end1_tmp_dir_end2 = '.'
! l_pert_full_ite_end1_full_ite_end2 = .true.
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'trans-pp'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 1
l_pert_ftemper_end1_ftemper_end2 = ''
! ***Optional parameters***
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2 = -9999.0 ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2 = 9999.0 ! eV
! l_pert_boltz_de_end1_boltz_de_end2 = 1.0 ! meV
! l_pert_hole_end1_hole_end2 = .false.
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'dynamics-run'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 1
l_pert_ftemper_end1_ftemper_end2 = ''
l_pert_boltz_nstep_end1_boltz_nstep_end2 = 0
l_pert_output_nstep_end1_output_nstep_end2 = 1
l_pert_time_step_end1_time_step_end2 = 1.0 ! fs
l_pert_boltz_init_dist_end1_boltz_init_dist_end2 = ''
! ***Optional parameters***
! l_pert_solver_end1_solver_end2 = 'rk4'
! l_pert_boltz_init_e0_end1_boltz_init_e0_end2 = -9999.0 ! eV
! l_pert_boltz_init_smear_end1_boltz_init_smear_end2 = 20.0 ! meV
! l_pert_delta_smear_end1_delta_smear_end2 = 10.0 ! meV
! l_pert_phfreq_cutoff_end1_phfreq_cutoff_end2 = 1.0 ! meV
! l_pert_boltz_qdim_end1_boltz_qdim_end2(1) = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(2) = 0
! l_pert_boltz_qdim_end1_boltz_qdim_end2(3) = 0
! l_pert_hole_end1_hole_end2 = .false.
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2 = -9999.0 ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2 = 9999.0 ! eV
! l_pert_load_scatter_eph_end1_load_scatter_eph_end2 = .false.
! l_pert_tmp_dir_end1_tmp_dir_end2 = '.'
! l_pert_boltz_efield_end1_boltz_efield_end2(1) = 0.0
! l_pert_boltz_efield_end1_boltz_efield_end2(2) = 0.0
! l_pert_boltz_efield_end1_boltz_efield_end2(3) = 0.0
! l_pert_boltz_norm_dist_end1_boltz_norm_dist_end2 = .false.
! l_pert_boltz_acc_thr_end1_boltz_acc_thr_end2 = 0.0 ! cm/s2
! l_pert_boltz_nstep_min_end1_boltz_nstep_min_end2 = 1
! l_pert_ph_mode_exclude_ranges_end1_ph_mode_exclude_ranges_end2 = -1
/
{% endhighlight %}
Input File:
(click on a parameter to get its description)
{% highlight fortran %}
! This input file for PERTURBO was generated by Perturbopy
&perturbo
! ***Mandatory parameters***
l_pert_calc_mode_end1_calc_mode_end2 = 'dynamics-pp'
l_pert_prefix_end1_prefix_end2 = ''
l_pert_boltz_kdim_end1_boltz_kdim_end2(1) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(2) = 1
l_pert_boltz_kdim_end1_boltz_kdim_end2(3) = 1
l_pert_ftemper_end1_ftemper_end2 = ''
! ***Optional parameters***
! l_pert_hole_end1_hole_end2 = .false.
! l_pert_boltz_de_end1_boltz_de_end2 = 1.0 ! meV
! l_pert_band_min_end1_band_min_end2 = 1
! l_pert_band_max_end1_band_max_end2 = 9999999
! l_pert_boltz_emin_end1_boltz_emin_end2 = -9999.0 ! eV
! l_pert_boltz_emax_end1_boltz_emax_end2 = 9999.0 ! eV
! l_pert_boltz_efield_end1_boltz_efield_end2(1) = 0.0
! l_pert_boltz_efield_end1_boltz_efield_end2(2) = 0.0
! l_pert_boltz_efield_end1_boltz_efield_end2(3) = 0.0
/
{% endhighlight %}