# ANADDB input for phonon bands and DOS ifcflag 1 ngqpt 6 6 5 # Ab-initio q-mesh q1shft 0 0 0 nqshft 1 asr 2 dipdip 1 dieflag 1 # Q-mesh for DOSes prtdos 2 ng2qpt 6 6 5 ndivsm 2 nqpath 12 qpath 0.0 0.0 0.0 0.5 0.0 0.0 0.3333333333 0.3333333333 0.0 0.0 0.0 0.0 0.0 0.0 0.5 0.5 0.0 0.5 0.3333333333 0.3333333333 0.5 0.0 0.0 0.5 0.5 0.0 0.5 0.5 0.0 0.0 0.3333333333 0.3333333333 0.0 0.3333333333 0.3333333333 0.5 #%% #%% [setup] #%% executable = anaddb #%% [files] #%% extra_inputs = t58.ddb.in.gz #%% files_to_test = #%% t58.out, tolnlines = 10, tolabs = 5e-2, tolrel = 0.20; #%% t58_PHDOS_msqd, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t58_PHDOS_by_atom, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t58_MSQD_T, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% t58_MSQV_T, tolnlines=200, tolabs=5.0e-02, tolrel=5.0e-02, fld_options= -ridiculous; #%% [paral_info] #%% max_nprocs = 12 #%% [extra_info] #%% authors = M. Giantomassi #%% description = #%% Calculation of Debye-Waller tensor. #%% topics = Phonons #%%