!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 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 #%% test_chain = t58.in, t59.in #%% input_ddb = t58o_DS2_DDB #%% input_gkk = t58o_DS2_EIGR2D #%% [files] #%% files_to_test = #%% t59.out, tolnlines = 7, tolabs = 4.0e-2, tolrel = 2.0e-4 #%% psp_files = #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% He BCC 8-atom supercell. Fake smooth pseudopotential. #%% Follow-up of test 58. Analyse (anaddb) the DDB and EIGR2D files. #%% Compute the electron-phonon modifications of the electronic structure. #%% Result to be compared with test 53 and 57. Agreement at the level of the sixth digit. #%% For the lowest eigenenergy, with -0.19671 Ha, ZP correction is -1.775401E-03 (bands 1 to 6) #%% For the HOMO, with 0.09747 Ha, ZP correction is 1.970636E-03 (bands 7 and 8) #%% For the LUMO, with 0.46242 Ha, ZP correction is -3.291344E-03 (bands 9 to 14) #%% topics = TDepES #%%