# Calculation of phonon linewidths and e-ph coupling parameter lambda ndtset 5 optdriver 7 #nsppol 2 prtvol 1 # This to activate the output of PHDOS in text format (slow!) # Common data ecut 6.0 nband 5 tolwfr 1.0d-14 getwfk 20 # Read GS wavefunctions from DS20_WFK getddb 20 # Read DDB and DVDB files from DS20_DDB and _DVDB ddb_ngqpt 4 4 4 # q-mesh used to produce the DDB file (must be consistent with DDB data) # These are the default values. asr 2 dipdip 1 chneut 0 # K-point sampling (must be consistent with the one used for the WFK file) ngkpt 8 8 8 kptopt 1 nshiftk 1 shiftk 0.0 0.0 0.0 occopt 7 tsmear 0.04 # include metallic occupation function with a small smearing # FS integration eph_intmeth 2 # Tetra eph_fsewin 0.8 eV # Energy window around Ef #eph_extrael 0.0 #eph_fermie 0.0 eph_mustar 0.12 # mustar parameter eph_transport 1 # q-path for phonons and phonon linewidths. ph_ndivsm 20 ph_nqpath 3 ph_qpath 0 0 0 0.5 0 0 0.5 0.5 0 # phonon DOS obtained via Fourier interpolation ph_intmeth 2 # Tetra for phonon DOS and A2F ph_smear 0.001 eV ph_wstep 0.0001 eV ph_ngqpt 16 16 16 # q-mesh for Fourier interpolatation of IFC and a2F(w) ph_nqshift 1 ph_qshift 0 0 0 ############### ## DATASET 1 ## ############### prtfsurf1 1 # Output BXSF file with Fermi surface in Xcrysden format. prtnest1 1 # Output nesting factor file. prtbltztrp1 1 # Output data for Bolztrap code. prtphsurf1 1 # Output BXSF with Phonon frequencies prtebands1 1 # Output electron bands in Xmgrace format prtphbands1 1 # Output phonon bands in Xmgrace format ############### ## DATASET 2 ## ############### eph_intmeth2 1 # FS integration with Gaussians eph_fsmear2 0.2 eV # Gaussian broadening ph_intmeth2 1 # Gaussian for phonon DOS and A2F ph_smear2 0.001 eV prtebands2 2 # Output electron bands in gnuplot format prtphbands2 2 # Output phonon bands in gnuplot format ############### ## DATASET 3 ## ############### eph_task3 5 eph_ngqpt_fine3 8 8 8 # Interpolate DFPT potentials (used in the dataset 4) ############### ## DATASET 4 ## ############### getdvdb4 -1 eph_ngqpt_fine4 8 8 8 ############### ## DATASET 5 ## ############### eph_intmeth5 1 # FS integration with Adaptive Gaussians eph_fsmear5 -1 eV # Adaptive Gaussian broadening (negative value) # Geometry acell 3*7.5 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 natom 1 typat 1 xred 0.00 0.00 0.00 ntypat 1 znucl 13 pp_dirpath "$ABI_PSPDIR" pseudos "Al-psval.psp8" #%% #%% [setup] #%% executable = abinit #%% test_chain = t85.in, t86.in, t87.in, t88.in #%% [files] #%% files_to_test = #%% t88.out, tolnlines= 100, tolabs=5.000e-02, tolrel=5.0e-02, fld_options= -easy; #%% t88o_DS1_EDOS, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_BXSF, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_PH.bxsf, tolnlines=20, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_EBANDS.agr, tolnlines=0, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_PHBANDS.agr, tolnlines=0, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_NEST, tolnlines=50, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_PHDOS, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS2_PHDOS, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_PHDOS_by_atom, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_PHDOS_msqd, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS2_PHDOS_by_atom, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS2_PHDOS_msqd, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_PHGAMMA, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS2_PHGAMMA, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_NOINTP_A2FW, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS1_A2FW, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS2_EBANDS.data, tolnlines=0, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS2_EBANDS.gnuplot, tolnlines=1, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS2_PHBANDS.data, tolnlines=0, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t88o_DS2_PHBANDS.gnuplot, tolnlines=1, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = NC, DFPT, EPH #%% description = #%% Calculation of phonon linewidths and e-ph coupling parameter lambda. #%% topics = PhononWidth, ElPhonTransport #%%