!Input file for the anaddb code. Analysis of the H2 DDB !Flags ifcflag 1 ! Interatomic force constant flag ifcout 0 thmflag 3 telphint 1 !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 1 ! number of q-points in repeated basic q-cell q1shft 3*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 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0 #%% #%% [setup] #%% executable = anaddb #%% input_ddb = t68o_DS2_DDB #%% input_gkk =t68o_DS2_EIGR2D #%% test_chain = t68.in, t69.in #%% [files] #%% files_to_test = #%% t69.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% H2 molecule in a reasonably large box #%% Analysis of the test 68 results, using anaddb. #%% topics = TDepES #%%