# H2 molecule ndtset 2 #Dataset 1 : ground state density, relaxation nqpt1 0 ieig2rf1 0 smdelta1 0 rfphon1 0 getwfk1 0 # Use GS wave functions from dataset1 ionmov1 2 ntime1 5 getxcart1 0 tolmxf1 1.0e-9 nqpt 1 ieig2rf 1 bdeigrf 2 smdelta 1 getxcart 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 #Dataset 2 : phonon frequencies and band corrections qpt2 0.0 0.0 0.0 #Size-dependent parameters acell 15 2*10 natom 2 typat 1 1 xcart -0.7 0.0 0.0 # Triplet giving the cartesian coordinates of atom 1, in Bohr 0.7 0.0 0.0 # Triplet giving the cartesian coordinates of atom 2, in Bohr nband 2 # Miscellaneous nkpt 1 ngkpt 1 1 1 shiftk 0.0 0.0 0.0 ntypat 1 znucl 1 diemac 2.0d0 ecut 20.00 enunit 2 nstep 10 nsym 1 tolwfr 1.0d-18 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/1h.1.hgh" #%% #%% [setup] #%% executable = abinit #%% test_chain = t68.abi, t69.abi #%% [files] #%% files_to_test = #%% t68.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = NC, DFPT #%% description = #%% H2 molecule in a reasonably large box #%% Compute the Fan and Diagonal Debye-Waller corrections to the eigenenergies. #%%