#test MgO in NaCl structure with GaAS symmetry ndtset 6 #DATASET 1 : SC run with 2 kpoints prtden1 1 nqpt1 0 nkpt1 2 kpt1 0.250000000000000 0.250000000000000 0.250000000000000 0.500000000000000 0.500000000000000 0.250000000000000 kptnrm1 1 wtk1 0.250000000000000 0.750000000000000 istwfk1 1 1 #DATASET 2 : NSC run with 32 kpoints, without q-wavevector shift iscf2 -2 nqpt2 0 getwfk2 1 getden2 1 istwfk2 32*1 #DATASET 3 : NSC run with 32 kpoints, with q-wavevector shift 0.25 0.5 0.498 getden3 1 getwfk3 2 iscf3 -2 nqpt3 1 qpt3 0.25d0 0.5d0 0.498d0 istwfk3 32*1 #DATASET 4 : Phonons at 0.25 0.5 0.498 diemix4 0.9 diemac4 2.0 getwfk4 2 getwfq4 3 nqpt4 1 prtvol4 10 qpt4 0.25d0 0.5d0 0.498d0 rfatpol4 1 2 rfdir4 1 1 1 rfphon4 1 tolwfr4 1.0d-8 istwfk4 32*1 #DATASET 5 : NSC run with 32 kpoints, with q-wavevector shift 0.25 0.5 0.5 getden5 1 getwfq5 3 iscf5 -2 nqpt5 1 qpt5 0.25d0 0.5d0 0.50d0 istwfk5 32*1 #DATASET 6 : Phonons at 0.25 0.5 0.5 diemix6 0.9 diemac6 2.0 getwfk6 2 getwfq6 5 nqpt6 1 prtvol6 10 qpt6 0.25d0 0.5d0 0.50d0 rfatpol6 1 2 rfdir6 1 1 1 rfphon6 1 tolwfr6 1.0d-8 istwfk6 32*1 #Common data # fftalg 102 istwfk 32*1 kptopt 0 nkpt 32 kpt 0.250000000000000 0.250000000000000 0.250000000000000 -0.250000000000000 -0.250000000000000 -0.250000000000000 0.250000000000000 0.000000000000000E+000 0.000000000000000E+000 -0.250000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.250000000000000 0.000000000000000E+000 0.000000000000000E+000 -0.250000000000000 0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000 0.250000000000000 0.000000000000000E+000 0.000000000000000E+000 -0.250000000000000 0.250000000000000 0.250000000000000 -0.250000000000000 -0.250000000000000 -0.250000000000000 0.250000000000000 0.250000000000000 0.500000000000000 0.000000000000000E+000 -0.250000000000000 -0.500000000000000 0.000000000000000E+000 0.500000000000000 0.250000000000000 0.000000000000000E+000 -0.500000000000000 -0.250000000000000 0.000000000000000E+000 0.500000000000000 0.500000000000000 0.250000000000000 -0.500000000000000 -0.500000000000000 -0.250000000000000 0.250000000000000 -0.250000000000000 0.250000000000000 -0.250000000000000 0.250000000000000 -0.250000000000000 0.250000000000000 0.000000000000000E+000 0.500000000000000 -0.250000000000000 0.000000000000000E+000 -0.500000000000000 0.500000000000000 0.250000000000000 0.500000000000000 -0.500000000000000 -0.250000000000000 -0.500000000000000 0.500000000000000 0.000000000000000E+000 0.250000000000000 -0.500000000000000 0.000000000000000E+000 -0.250000000000000 -0.250000000000000 0.250000000000000 0.250000000000000 0.250000000000000 -0.250000000000000 -0.250000000000000 0.250000000000000 0.500000000000000 0.500000000000000 -0.250000000000000 -0.500000000000000 -0.500000000000000 0.000000000000000E+000 0.250000000000000 0.500000000000000 0.000000000000000E+000 -0.250000000000000 -0.500000000000000 0.000000000000000E+000 0.500000000000000 0.250000000000000 0.000000000000000E+000 -0.500000000000000 -0.250000000000000 wtk 32*0.03125 acell 3*7.74276343 amu 24.3 16.0 ecut 2.00 getden 0 nloc_alg 3 natom 2 nband 4 nbdbuf 0 nstep 40 ntypat 2 occopt 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 xred 3*0.00d0 3*0.5d0 nsym 48 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 0 -1 1 0 -1 0 0 0 -1 0 1 -1 1 0 -1 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 -1 0 -1 0 0 0 0 -1 1 0 -1 1 0 0 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 0 -1 1 0 0 1 -1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0 0 -1 1 0 0 1 -1 0 1 0 0 -1 0 -1 0 -1 0 0 1 -1 0 1 0 -1 1 0 0 -1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 1 0 -1 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 -1 1 -1 0 1 0 0 1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 1 0 0 1 0 -1 -1 1 0 0 1 -1 0 1 0 0 0 1 0 -1 1 -1 0 1 0 -1 0 0 0 -1 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 1 0 -1 1 0 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 1 0 -1 0 1 -1 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 1 0 1 0 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 tnons 144*0.0 tolwfr 1.0d-22 typat 1 2 znucl 12 8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/12mg.2.hgh, PseudosHGH_pwteter/8o.6.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t37.out, tolnlines = 2, tolabs = 1.010e-03, tolrel = 4.000e-04, fld_options = -easy #%% [paral_info] #%% max_nprocs = 32 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = P. Tepesch #%% description = #%% MgO FCC crystal, with very low cut-off, and 32 k points. #%% Pseudopotentials WITHOUT a non-linear core correction. #%% Compute the dynamical matrices at q(0.25 0.5 0.498) and q(0.25 0.5 0.5). #%% The results should be very close to each other, but were not in pre v2.1 #%% versions, because the symmetry was not treated correctly for the #%% highest-symmetry q vector q(0.25 0.5 0.5) (test case found by PTepesch). #%%