#Test the capability to correct inaccurate rprim or angdeg values ndtset 28 udtset 7 4 tolsym?1 1.0d-8 # With this stringent value of tolsym, a lower symmetry Bravais lattice is recognized, rprim is not corrected tolsym?2 2.0d-5 # With this tolsym, the higher symmetry Bravais lattice is never recognized, # still more symmetries are recognized than with tol8, and rprim is corrected accordinagly tolsym?3 5.0d-5 # With this tolsym, the higher symmetry Bravais lattice is not always recognized, # still more symmetries are recognized than with tol8, and rprim is corrected accordingly tolsym?4 1.0d-4 # With this value of tolsym, an higher symmetry Bravais lattice is recognized, and then rprim is corrected # Fix a simple cubic lattice acell1? 5.0001 5.0000 4.9999 angdeg1? 90.001 90.000 89.999 # Fix a FCC lattice acell2? 5.0001 5.0000 4.9999 rprim2? 0.00001 1.00002 1.00003 1.00004 0.00005 1.00006 1.00007 1.00008 0.00009 # Fix a BCC lattice acell3? 5.0001 5.0000 4.9999 rprim3? -1.00001 1.00002 1.00003 1.00004 -1.00005 1.00006 1.00007 1.00008 -1.00009 # Fix a hexagonal lattice acell4? 7.0000 5.0000 5.0001 angdeg4? 120.001 90.001 89.999 # Fix a rhombohedral lattice acell5? 5.0001 5.0000 4.9999 angdeg5? 80.0001 80.000 79.9999 # Fix a BCT lattice acell6? 5.748 7.206 7.206 angdeg6? 80.846 66.493 66.493 # These angles are very approximate, yielding a monoclinic Bravais lattice # Fix a monoclinic lattice acell7? 8.001 5.000 6.000 angdeg7? 90.001 89.999 60.001 #This is largely irrelevant ... ntypat 1 typat 1 znucl 6 natom 1 xred 0.0 0.0 0.0 ecut 2 nline 1 nstep 2 tolwfr 1.e-8 #Automatic generation of the k points #ngkpt 3*1 #shiftk 3*0.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t13.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Fake body-centered tetragonal crystal #%% This test checks the capability of ABINIT to identify and correct inaccurate primitive vectors #%% using the tolsym input variable. #%%