# CO molecule #Definition of the SCF procedure nstep 4 # unrealistic value, only used for tests tolwfr 1.0d-4 # Tolerence on gradient norm, physical value nwfshist 8 # Wavefunction DIIS iscf 0 # Mixing value for wavelets # Force symetries nsym 1 symrel 1 0 0 0 1 0 0 0 1 #Definition of the unit cell acell 25 20 20 rprim 1. 0. 0. 0. 1. 0. 0. 0. 1. natom 2 nband 5 # WVL usewvl 1 wvl_hgrid 0.7 # Very high value, unphysical. wvl_crmult 4.5 wvl_frmult 8. wvl_nprccg 15 wvl_bigdft_comp 1 #to follow the BigDFT workflow icoulomb 1 # Use Poisson solver optforces 0 # Don't compute the forces inside the SCF loop optstress 0 # Don't compute stress (required for wavelets) nscforder 14 # order of wavelet for Poisson solver #Definition of the k-point grid ngkpt 1 1 1 nshiftk 1 shiftk 0. 0. 0. istwfk 1 #Definition of the atom types ntypat 2 znucl 6 8 #Definition of the atoms typat 1 2 #Geometric positions xcart 4. 2.5 2.5 6. 2.5 2.5 #Exchange-correlation functional ixc 1 # LDA Teter Pade parametrization #Definition of the planewave basis set ecut 5 # Input/output prtden 0 # Don't print the density prtwf 1 # Output the wave-functions #irdwfk 1 iomode 3 # ETSF IO access pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/06c.pspgth, PseudosGTH_pwteter/08o.pspgth" #%% #%% [setup] #%% executable = abinit #%% test_chain = t16.in, t17.in #%% need_cpp_vars = HAVE_ETSF_IO #%% [files] #%% files_to_test = t16.out, tolnlines= 0, tolabs= 6.604e-11, tolrel= 7.147e-14, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D. Caliste #%% description = #%% CO molecule to test the ETSF writing of wavefunctions (need compilation with --enable-bigdft). #%% topics = Wavelets #%%