ndtset 2 acell 12.5 12.5 12.5 rprim 0.00 0.50 0.50 0.50 0.00 0.50 0.50 0.50 0.00 natom 1 xred 0.00 0.00 0.00 ntypat 1 typat 1 znucl 18.00 chksymbreak 0 # Plane wave basis ecut 15.00 ecutsm 0.5 # kpoint grid ngkpt 2 2 2 #grid of 2x2x2 kpoints #this is too low, you can increase it nshiftk 1 #just one shift is supported by wannier90 shiftk 0.00 0.00 0.00 #no shift # Self-consistent run to get the density nstep1 100 tolvrs1 1.00d-11 #Tolerance for convergence nband1 5 prtden1 1 diemac 4.0 #Preconditioner for scf kptopt1 1 istwfk1 8*1 #Controls the form of the wavefunctions # Second: Wannier90 iscf2 -2 #nscf run nstep2 0 #just read the old wave functions tolwfr2 1.e-10 #dummy here getwfk2 -1 getden2 -1 # Usual file handling data prtwant2 2 # Call to Wannier90 nband2 4 istwfk2 8*1 #Controls the form of the wavefunctions kptopt2 3 # Option for the automatic generation of k points w90prtunk2 0 #Prints UNK files (for plotting the Wannier functions) w90iniprj2 2 ixc -102 vdw_xc 10 # Silvestrellis's approach to evaluate vdW energy vdw_nfrag -1 # Just one fragment in unit cell, in this case one Ar atom with 4 MLWFs vdw_typfrag 1 vdw_supercell2 2 2 2 # Supercell composed of 64 unit cells pp_dirpath "$ABI_PSPDIR" pseudos "18ar.revpbe" #%% #%% [setup] #%% executable = abinit #%% need_cpp_vars = HAVE_LIBXC #%% [files] #%% files_to_test = #%% t11.abo, tolnlines = 9, tolabs = 2.0e-4, tolrel = 1.1, fld_options = -medium #%% [shell] #%% pre_commands = iw_cp t11_w90.win w90.win #%% [paral_info] #%% nprocs_to_test = #%% max_nprocs = 3 #%% [extra_info] #%% authors = C. Espejo, Y. Pouillon #%% keywords = #%% description = #%% Argon FCC. Test the approach of Silvestrelli to access van der Waals interactions. #%% topics = vdw, Wannier #%%