# Fake H crystal. # Test a very symmetric unit cell with low symmetry atomic positions # Space group is Cm, but ABINIT find Pm : ABINIT should be corrected !! # From N. Choudhury prtvol -1 # stop in abinit (main program), before call driver. acell 3*7.0 rprim -1 1 0 1 0 -1 -1 -1 -1 ntypat 1 znucl 1 xred -0.01 -0.02 0.00 0.30 0.60 0.30 0.56 0.12 0.70 typat 3*1 natom 3 ecut 1 kptopt 0 nkpt 1 nline 1 nstep 1 toldfe 1.0d-6 pp_dirpath "$ABI_PSPDIR" pseudos "01h.bare" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t98.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = N. Choudhury #%% keywords = #%% description = #%% Test a fake H system, with Cm symmetry, that ABINIT #%% is unable to recognize as such (it finds Pm). #%% The problem comes from the very high symmetry of the cell, #%% coupled with the very low symmetry of the atomic positions. #%% Contributed by N. Choudhury (see the mail of 7 Jan 2005). #%%