# He BCC fake solid, conventional cell, testing bdeigrf ndtset 5 #Dataset 1 : ground state density tolvrs1 1.0d-18 # SCF stopping criterion nqpt1 0 ieig2rf1 0 smdelta1 0 rfphon1 0 getwfk1 0 # Use GS wave functions from dataset1 nqpt 1 ieig2rf 1 bdeigrf 8 smdelta 1 getwfk 1 # Use GS wave functions from dataset1 kptopt 3 # Need full k-point set for finite-Q response rfphon 1 # Do phonon response tolvrs 1.0d-8 # This default is active for sets 3-10 #Dataset 2-5 : phonon frequencies and band corrections qpt2 0.0 0.0 0.0 qpt3 0.0 0.5 0.5 qpt4 0.5 0.0 0.5 qpt5 0.5 0.5 0.0 ######################################################################### #COMMON VARIABLES ######################################################################### #Definition of the unit cell and ecut, acell 3*4.3 ecut 8 #Definition of the cell nsym 1 # No symetries natom 2 xred 0.0 0.0 0.0 0.5 0.5 0.5 nband 8 #Definition of the atom types ntypat 1 # There is only one type of atom znucl 2 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Hydrogen. #Definition of the atoms typat 2*1 # For the first dataset, both numbers will be read, # while for the second dataset, only one number will be read #Definition of the k-point grid ngkpt 1 1 1 nshiftk 4 shiftk 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 0.5 0.5 0.5 #Definition of the SCF procedure nstep 40 # Maximal number of SCF cycles diemac 2.0 pp_dirpath "$ABI_PSPDIR" pseudos "02he.fakesmooth" #%% #%% [setup] #%% executable = abinit #%% test_chain = t54.abi, t55.abi, t56.abi, t57.abi #%% [files] #%% files_to_test = #%% t54.abo, tolnlines = 26, tolabs = 2.e-4, tolrel = 0.5, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = NC, DFPT #%% description = #%% He BCC conventional cell. Fake smooth pseudopotential. #%% For testing the electron-phonon modification of the electronic structure. #%% To be compared with the results of tests 50 to 59. #%% Use a FCC grid of k (shifted) and q (non-shifted) points. #%% No imaginary frequences for the phonons with this choice. #%% Computation of the electronic eigenvalues as well as phonon eigenfrequencies, #%% and corresponding ingredients for the computation of the electron-phonon effect, in the #%% next tests 55-57. #%%