!Input file for the anaddb code. Analysis of the SiO2 DDB !Flags ifcflag 1 ! Interatomic force constant flag ifcout 0 thmflag 1 ! Thermodynamical properties flag !Wavevector grid number 1 (coarse grid, from DDB) brav 2 ! Bravais Lattice : 1-S.C., 2-F.C., 3-B.C., 4-Hex.) ngqpt 4 4 4 ! Monkhorst-Pack indices nqshft 1 ! number of q-points in repeated basic q-cell q1shft 3*0.0 !Interatomic force constant info dipdip 1 ! Dipole-dipole interaction treatment !Wavevector grid number 2 (series of fine grids, extrapolated from interat forces) ng2qpt 20 20 20 ! sample the BZ up to ngqpt2 ngrids 5 ! number of grids of increasing size q2shft 3*0.0 !Thermal information nchan 1250 ! # of channels for the DOS with channel width 1 cm-1 nwchan 5 ! # of different channel widths from this integer down to 1 cm-1 thmtol 0.120 ! Tolerance on thermodynamical function fluctuations ntemper 10 ! Number of temperatures temperinc 20. ! Increment of temperature in K for temperature dependency tempermin 20. ! Minimal temperature in Kelvin #%% #%% [setup] #%% executable = anaddb #%% test_chain = trf2_1.in, trf2_3.in, trf2_4.in, trf2_5.in, trf2_6.in, trf2_7.in #%% input_ddb = trf2_3.ddb.out #%% [files] #%% files_to_test = #%% trf2_7.out, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options=-easy #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = X. Gonze #%% keywords = #%% description = Input file for the anaddb code. Analysis of the SiO2 DDB #%%