!Input file for the anaddb code. Analysis of the SiO2 DDB !Flags ifcflag 1 ! Interatomic force constant flag ifcout 0 thmflag 3 !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 !Interatomic force constant info dipdip 0 ! Dipole-dipole interaction treatment !Phonon band structure output for band2eps - See note near end for ! dealing with gamma LO-TO splitting issue. eivec 4 !Wavevector list number 1 (Reduced coordinates and normalization factor) nph1l 2 ! number of phonons in list 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.0 0.50000000E+00 0.00000000E+00 0.00000000E+00 1.0 !Wavevector list number 2 (Cartesian directions for non-analytic gamma phonons) !The output for this calculation must be cut-and-pasted into the ! t59_out.freq file to be used as band2eps input to get proper LO-TO ! splitting at gamma. Note that gamma occurrs twice. ! nph2l 1 ! number of directions in list 2 ! qph2l 1.0 0.0 0.0 0.0 #%% #%% [setup] #%% executable = anaddb #%% input_ddb = t26o #%% input_gkk = t27.ddb.out #%% input_prefix = #%% output_prefix = #%% test_chain = t26.in, t27.in, t28.in #%% [files] #%% files_to_test = #%% t28.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% extra_inputs = t26o.gz #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = P. Boulanger #%% keywords = #%% description = #%% Crystalline Silicon #%% Test the computation of the thermal eigenvalue corrections using anaddb and #%% the merged second order eigenvalue file, from test 27. #%% NOTE : the DDB is actually taken from the Input directory, not from the test 26. #%% - I find this a bit misleading, XG -. #%% topics = TDepES #%%