## Argon crystal FCC ndtset 2 # udtset 1 2 # acell:? 12.5 12.5 12.5 # acell+? 0.3 0.3 0.3 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 # Plane wave basis ecut 18.00 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-12 #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 1 ixc 14 #-102 vdw_xc2 14 #14 # vdw_nwan2 4 0 vdw_nfrag2 -1 vdw_typfrag2 1 vdw_supercell2 1 1 1 pp_dirpath "$ABI_PSPDIR" pseudos "18ar.revpbe" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t13.abo, tolnlines = 14, tolabs = 8.0e-3, tolrel = 1.1, fld_options = -medium #%% [shell] #%% pre_commands = iw_cp t13_w90.win w90.win #%% [paral_info] #%% max_nprocs = 3 #%% [extra_info] #%% authors = C. Espejo, Y. Pouillon #%% keywords = FAILS_IFMPI #%% description = Argon FCC #%% Test the approach of Silvestrelli to assess van der Waals interactions, combining the QHO model with Wannier functions. #%% references = J. Chem. Phys. 139, 054106 (2013). #%% topics = vdw, Wannier #%%