#Test the capability to treat homogeneous sets of shiftk values, and to recover the correct kptrlen value. ndtset 2 # Define a c-face-centered orthorhombic lattice acell 5.0 5.0 8.0 rprim 1.0 -0.5 0.0 1.0 0.5 0.0 0.0 0.0 1.0 #Definition of a k point grid using kptrlatt and the default nshiftk kptrlatt1 3 3 0 -4 4 0 0 0 1 #Definition of a k point grid by feeding explicitly the shifts. #The homogeneous grid is actually recognized, and the correct kptrlen computed. ngkpt2 1 1 1 nshiftk2 24 shiftk2 -2.7083333333E-01 1.0416666667E-01 5.0000000000E-01 -1.0416666667E-01 2.7083333333E-01 5.0000000000E-01 4.3750000000E-01 6.2500000000E-02 5.0000000000E-01 -3.9583333333E-01 2.2916666667E-01 5.0000000000E-01 -2.2916666667E-01 3.9583333333E-01 5.0000000000E-01 -6.2500000000E-02 -4.3750000000E-01 5.0000000000E-01 1.4583333333E-01 2.0833333333E-02 5.0000000000E-01 3.1250000000E-01 1.8750000000E-01 5.0000000000E-01 4.7916666667E-01 3.5416666667E-01 5.0000000000E-01 -3.5416666667E-01 -4.7916666667E-01 5.0000000000E-01 -1.8750000000E-01 -3.1250000000E-01 5.0000000000E-01 -2.0833333333E-02 -1.4583333333E-01 5.0000000000E-01 2.0833333333E-02 1.4583333333E-01 5.0000000000E-01 1.8750000000E-01 3.1250000000E-01 5.0000000000E-01 3.5416666667E-01 4.7916666667E-01 5.0000000000E-01 -4.7916666667E-01 -3.5416666667E-01 5.0000000000E-01 -3.1250000000E-01 -1.8750000000E-01 5.0000000000E-01 -1.4583333333E-01 -2.0833333333E-02 5.0000000000E-01 6.2500000000E-02 4.3750000000E-01 5.0000000000E-01 2.2916666667E-01 -3.9583333333E-01 5.0000000000E-01 3.9583333333E-01 -2.2916666667E-01 5.0000000000E-01 -4.3750000000E-01 -6.2500000000E-02 5.0000000000E-01 1.0416666667E-01 -2.7083333333E-01 5.0000000000E-01 2.7083333333E-01 -1.0416666667E-01 5.0000000000E-01 #This is largely irrelevant ... ntypat 1 typat 1 znucl 14 natom 1 xred 0.0 0.0 0.0 ecut 6 nline 1 nstep 2 tolwfr 1.e-8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t14.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = #%% keywords = #%% description = #%% Fake c-face-centered orthorhombic lattice #%% This test checks the capability of ABINIT to treat homogeneous sets of shiftk values, and to recover the correct kptrlen value #%%