# ----------------------------------------------------------------- # FCC Argon - Test of Van der Waals (DFT-D3) dispersion potential # Test on the relaxation of unit cell + 3-body term potential # ----------------------------------------------------------------- ecutsm 0.5 dilatmx 1.05 ecut 34 toldfe 1.0d-6 nstep 20 acell 3*12 rprim 0 0.5 0.5 0.5 0 0.5 0.5 0.5 0 nband 5 ntypat 1 znucl 18 natom 1 typat 1*1 xred 0 0.0 0.0 ngkpt 3*2 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 diemac 4.0 ixc 11 # Activation of vdW DFT-D3 vdw_xc 6 vdw_tol 1d-10 # Tolerance on the pair-wise term vdw_tol_3bt 1d-10 # Tolerance on the 3-body term optcell 1 ionmov 3 ntime 5 tolmxf 1d-4 prtden 0 prtwf 0 prteig 0 pp_dirpath "$ABI_PSPDIR" pseudos "18ar.revpbe" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t97.abo, tolnlines = 9, tolabs = 5.0e-04, tolrel = 5.0e-04, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = B. VAN TROEYE #%% keywords = RELAXATION, VDW, DFT-D3, 3-BODY_TERM #%% description = #%% Relaxation of FCC Argon crystal with DFT-D3 dispersion correction #%% Both the pair-wise term and the 3-body term are included #%% In this test the following properties are thus tested: contribution #%% to the energy and to the stress of DFT-D3 including the 3-body term #%% topics = vdw #%%