# For many different Bravais lattices, test whether the reduction # of the symmetry set size due to the presence of two # different atoms is properly handled ndtset 23 #Triclinic acell1 7.0 8.0 9.0 angdeg1 85 90 95 #Primitive monoclinic acell2 7.0 8.0 9.0 angdeg2 90 85 90 #Primitive orthorhombic acell3 7.0 8.0 9.0 rprim3 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 acell4 7.0 8.0 9.0 angdeg4 90 90 90 #Primitive tetragonal acell5 7.0 7.0 9.0 rprim5 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 acell6 7.0 7.0 9.0 angdeg6 90 90 90 #Rhombohedral acell7 7.0 7.0 7.0 angdeg7 85 85 85 #Hexagonal acell8 7.0 7.0 9.0 angdeg8 90 90 120 #Primitive cubic acell9 7.0 7.0 7.0 rprim9 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 acell10 7.0 7.0 7.0 angdeg10 90 90 90 #Centered Monoclinic acell11 7.0 7.0 9.0 angdeg11 80 80 95 acell12 1.0 1.0 1.0 rprim12 7.0 0.0 0.0 3.5 8.0 0.0 1.0 0.0 9.0 ngfft12 15 15 16 acell13 1.0 1.0 1.0 rprim13 3.5 4.0 0.0 0.0 8.0 0.0 1.0 0.0 9.0 ngfft13 15 15 16 acell14 1.0 1.0 1.0 rprim14 3.5 4.0 0.0 0.0 8.0 0.0 1.0 16.0 9.0 #Should be equivalent to case 13 ngfft14 15 15 30 #but the FFT grid cannot be equivalent acell15 9.0 7.0 7.0 angdeg15 95 80 80 #One-Face-centered orthorhombic acell16 1.0 1.0 1.0 rprim16 4.0 3.0 0.0 0.0 6.0 0.0 0.0 0.0 8.0 ngfft16 10 10 15 acell17 1.0 1.0 1.0 rprim17 4.0 -3.0 0.0 4.0 3.0 0.0 0.0 0.0 8.0 #This setting allows to avoid dimensioning #ngfft by hand acell18 1.0 1.0 1.0 rprim18 4.0 -3.0 0.0 4.0 3.0 0.0 -8.0 0.0 8.0 #Should be equivalent to case 17 ngfft18 10 10 20 #but the FFT grid cannot be equivalent #Body-centered orthorhombic acell19 1.0 1.0 1.0 rprim19 -2.0 3.0 4.0 2.0 -3.0 4.0 2.0 3.0 -4.0 #This setting allows to avoid dimensioning #ngfft by hand #Face-centered orthorhombic acell20 1.0 1.0 1.0 rprim20 0.0 3.0 4.0 2.0 0.0 4.0 2.0 3.0 0.0 ngfft20 8 8 8 #Face-centered tetragonal acell21 1.0 1.0 1.0 rprim21 4.0 0.0 0.0 2.0 2.0 -4.0 2.0 2.0 4.0 #Body-centered cubic acell22 8.0 8.0 8.0 rprim22 -0.5 0.5 0.5 0.5 -0.5 0.5 0.5 0.5 -0.5 #Face-centered cubic acell23 8.0 8.0 8.0 rprim23 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Common data (completely silly) ecut 3.0 intxc 1 kptopt 0 kpt 3*0.0 natom 2 nband 3 nkpt 1 nstep 1 ntypat 2 toldff 1.d-8 typat 1 2 xred 0.0 0.0 0.0 0.1 0.0 0.0 wtk 1.0d0 znucl 12.0 14.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/12mg.pspnc, PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t53.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% authors = Unknown #%% description = #%% Test the symmetry finder for all the Bravais lattices, #%% with different input formats (rprim or angdeg), and for #%% non-conventional choices of axes as well. #%% Uses two different atoms, placed at (0 0 0) and (0.1 0 0), thus #%% breaking many symmetries. #%%