# Fake H crystal. # Test the use of the scalecart input variable. ndtset 6 # Dataset 1 and 2 : body-centered tetragonal rprim1 6 0 0 0 6 0 3 3 5 rprim2 1 0 0 0 1 0 1/2 1/2 1/2 scalecart2 6 6 10 # Dataset 3 and 4 : face-centered tetragonal rprim3 0 3 5 3 0 5 3 3 0 rprim4 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0 scalecart4 6 6 10 # Dataset 5 and 6 : body-centered orthorhombic with strange primitive vectors, just for testing rprim5 3 4 5 -3 4 5 -3 -4 5 rprim6 1 1 1 -1 1 1 -1 -1 1 scalecart6 3 4 5 # Common data natom 1 typat 1 xred 0 0 0 #prtvol -1 # stop in abinit (main program), before call driver. ntypat 1 znucl 1 ecut 2 kptopt 0 nkpt 1 nline 1 nstep 1 toldfe 1.0d-6 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t16.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Set of Hydrogen atoms in a body-centered, or face-centered tetragonal, of body-centered orthorhombic lattice. #%% This is to test the scalecart input variable. #%% topics = UnitCell #%%