# Iron carbonate # Test the recognition of really inaccurate atomic coordinates using tolsym. ndtset 3 ntypat 3 znucl 26 6 8 typat 1 1 2 2 6*3 natom 10 #Atomic coordinates for dtset 1 and 2 : they are very inaccurate, and break the wanted symmetry, see xred3 xred 0.000000000 -0.000000000 0.000000000 0.500000000 0.500000000 0.500000000 0.249919131 0.249919131 0.249919131 0.750080869 0.750080869 0.750080869 -0.019563280 0.519848977 0.249446873 0.519848977 0.249446873 -0.019563280 0.249446873 -0.019563280 0.519848977 0.019563280 0.480151023 0.750553127 0.480151023 0.750553127 0.019563280 0.750553127 0.019563280 0.480151023 #For dtset 2, test the recognition using a very large tolerance tolsym2 0.010 #Atomic coordinates for dtset 3 xred3 0.0 0.0 0.0 0.5 0.5 0.5 0.25 0.25 0.25 -0.25 -0.25 -0.25 0.5274 -0.0274 0.25 0.25 0.5274 -0.0274 -0.0274 0.25 0.5274 -0.5274 0.0274 -0.25 -0.25 -0.5274 0.0274 0.0274 -0.25 -0.5274 #This is largely irrelevant ... acell 3*12 ecut 2 nline 1 nstep 2 tolwfr 1.e-8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/26fe.pspnc, PseudosTM_pwteter/6c.pspnc, PseudosTM_pwteter/8o.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t78.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% FeCO3, rhombohedral. #%% This test checks the capability of ABINIT to identify a numerically broken symmetry, #%% using the tolsym input variables. #%%