!Input file for the anaddb code. Analysis of the He DDB !Flags ifcflag 1 ! Interatomic force constant flag ifcout 0 thmflag 5 !Wavevector grid number 1 (coarse grid, from DDB) brav 1 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.) ngqpt 2 2 2 ! Monkhorst-Pack indices nqshft 1 ! number of q-points in repeated basic q-cell q1shft 3*0.0 !Effective charges chneut 1 ! Charge neutrality requirement for effective charges. !Interatomic force constant info dipdip 0 ! Dipole-dipole interaction treatment !Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 8 ! number of phonons in list 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.0 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.0 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.0 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.0 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.0 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.0 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.0 #%% #%% [setup] #%% executable = anaddb #%% test_chain = t50.in, t51.in, t52.in, t53.in #%% input_ddb = t51.ddb.out #%% input_gkk = t52.ddb.out #%% [files] #%% files_to_test = #%% t53.out, tolnlines = 1, tolabs = 4.0e-5, tolrel = 2.0e-7 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% He BCC primitive cell. Fake smooth pseudopotential. #%% Follow-up of test 50. Analyse (anaddb) the DDB and EIGR2D files. #%% Compute the electron-phonon modifications of the electronic structure. #%% Result to be compared with test 57 and 59. #%% For the lowest eigenenergy, with -0.19671 Ha, ZP correction is -1.775400E-03 (kpt 2, band 1) #%% For the HOMO, with 0.09747 Ha, ZP correction is 1.970638E-03 (kpt 1, band 1) #%% For the LUMO, with 0.46242 Ha, ZP correction is -3.291344E-03 (kpt 1, bands 2 to 4) #%% Note that the k point grid is shifted, but not the q point grid. #%% topics = TDepES #%%