!Input file for the anaddb code. Analysis of the C DDB !Flags thmflag 7 ! Use standard set of temperatures (default for ntemper, tempermin, temperinc) !Wavevector grid number 1 (coarse grid, from DDB) brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.) ngqpt 1 1 1 ! Monkhorst-Pack indices nqshft 4 ! number of q-points in repeated basic q-cell q1shft 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 !Interatomic force constant info dipdip 0 ! Dipole-dipole interaction treatment !Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 1 ! number of phonons in list 1 qph1l 1/2 1/2 0 1 #%% #%% [setup] #%% executable = anaddb #%% test_chain = t37.in, t38.in, t39.in, t40.in #%% input_ddb = t38.ddb.out #%% input_gkk = t39.ddb.out #%% [files] #%% files_to_test = #%% t40.out, tolnlines = 6, tolabs = 2.0e-7, tolrel = 5.0e-6, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = Use anaddb to compute the T-dependent correction. #%% topics = TDepES #%%