!Input file for the anaddb code. Analysis of the He 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 4 ! number of q-points in repeated basic q-cell q1shft 3*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 4 ! number of phonons in list 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.0 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.0 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0 #%% #%% [setup] #%% executable = anaddb #%% test_chain = t54.in, t55.in, t56.in, t57.in #%% input_ddb = t55.ddb.out #%% input_gkk = t56.ddb.out #%% [files] #%% files_to_test = #%% t57.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% He BCC primitive cell. Fake smooth pseudopotential. #%% Follow-up of test 54. Analyse (anaddb) the DDB and EIGR2D files. #%% Compute the electron-phonon modifications of the electronic structure. #%% Result to be compared with test 53 and 59. Agreement at the level of the sixth digit. #%% For the lowest eigenenergy, with -0.19671 Ha, ZP correction is -1.775406E-03 (kpt 1, bands 1 and 2) #%% For the HOMO, with 0.09747 Ha, ZP correction is 1.970635E-03 (kpt 4, bands 1 and 2) #%% For the LUMO, with 0.46242 Ha, ZP correction is -3.291346E-03 (kpt 1, bands 3 to 8) #%% topics = TDepES #%%