# Calculation of Gruneisen parameters. prtvol 1 ngqpt 8 8 8 # Ab-initio q-mesh ifcflag 1 # DDB files obtained by relaxing the structure for different volumes. gruns_nddbs 3 gruns_ddbs "t45_Mg2Si_k666_q888_-0.01_DDB" "t45_Mg2Si_k666_q888_DDB" "t45_Mg2Si_k666_q888_0.01_DDB" asr 1 dipdip 1 chneut 0 #dipdip 0 vs_qrad_tolkms 0.001 0.2 #vs_qrad_tolkms 0.001 0.3 #vs_qrad_tolkms 0.01 0.05 # Q-mesh for DOSes #prtdos 2 #ng2qpt 8 8 8 ng2qpt 16 16 16 #ng2qpt 24 24 24 #ng2qpt 32 32 32 #ng2qpt 40 40 40 # Q-path nqpath 5 ndivsm 10 qpath 0. 0. 0. 0.5 0. 0.5 0.5 0.25 0.75 0.375 0.375 0.75 0. 0. 0. #0.5 0.5 0.5 #0.625 0.25 0.625 #0.5 0.25 0.75 #0.5 0.5 0.5 #0.375 0.375 0.75 #0.625 0.25 0.625 #0.5 0. 0.5 #%% #%% [setup] #%% executable = anaddb #%% input_ddb = t45_Mg2Si_k666_q888_DDB #%% [shell] #%% pre_commands = #%% iw_cp t45_Mg2Si_k666_q888_-0.01_DDB t45_Mg2Si_k666_q888_-0.01_DDB; #%% iw_cp t45_Mg2Si_k666_q888_DDB t45_Mg2Si_k666_q888_DDB; #%% iw_cp t45_Mg2Si_k666_q888_0.01_DDB t45_Mg2Si_k666_q888_0.01_DDB #%% [files] #%% files_to_test = #%% t45.abo, tolnlines = 10, tolabs = 1.1, tolrel = 1.2e-1; #%% t45.abo_GRUNS_DOS, tolnlines = 106, tolabs = 6.0e-02, tolrel = 8.0e-2, fld_options= -ridiculous; #%% t45.abo_GRUNS_QPATH, tolnlines = 0, tolabs = 0.0e+00, tolrel = 0.0e+00, fld_options= -ridiculous; #%% [paral_info] #%% max_nprocs = 24 #%% [extra_info] #%% authors = M. Giantomassi #%% keywords = Gruneisen #%% description = #%% Calculation of Gruneisen parameters. #%%