#test GaAs crystal. Reproduce the gaas.x test of RESPFN, #however with a smaller cut-off (3Ha) than the original one (6Ha). #Use estimated diemac. See test 30 for near-optimal diemac. ndtset 4 #First dataset : SC run with 2 kpoints prtden1 1 getden1 0 getwfk1 0 nqpt1 0 nkpt1 2 kpt1 0.25000 0.25000 0.25000 0.25000 0.50000 0.50000 wtk1 0.25 0.75 #Second and third dataset : NSC run with 32 kpoints, #without and with q-wavevector shift iscf2 -2 nqpt2 0 getwfk2 1 getden2 1 iscf3 -2 nqpt3 1 qpt3 0.0d0 0.5d0 0.5d0 getwfk3 2 getden3 1 #Fourth dataset : response calculation getwfk4 2 getwfq4 3 nqpt4 1 prtvol4 10 qpt4 0.0d0 0.5d0 0.5d0 rfphon4 1 # diemac4 10.0 tolwfr4 2.0d-15 #Common data kptopt 0 nkpt 32 kpt 0.25000 0.25000 0.25000 -0.25000 -0.25000 -0.25000 0.00000 0.00000 0.25000 0.00000 0.25000 0.00000 0.25000 0.00000 0.00000 0.00000 0.00000 -0.25000 0.00000 -0.25000 0.00000 -0.25000 0.00000 0.00000 0.50000 0.50000 0.25000 0.50000 0.25000 0.50000 0.25000 0.50000 0.50000 -0.50000 -0.50000 -0.25000 -0.50000 -0.25000 -0.50000 -0.25000 -0.50000 -0.50000 0.50000 0.25000 0.00000 0.25000 0.00000 0.50000 0.00000 0.50000 0.25000 0.00000 0.25000 0.50000 0.25000 0.50000 0.00000 0.50000 0.00000 0.25000 -0.50000 -0.25000 0.00000 -0.25000 0.00000 -0.50000 0.00000 -0.50000 -0.25000 0.00000 -0.25000 -0.50000 -0.25000 -0.50000 0.00000 -0.50000 0.00000 -0.25000 0.25000 0.25000 -0.25000 0.25000 -0.25000 0.25000 -0.25000 0.25000 0.25000 -0.25000 -0.25000 0.25000 -0.25000 0.25000 -0.25000 0.25000 -0.25000 -0.25000 wtk 32*0.03125d0 acell 3*10.60 amu 69.72 74.9216 diemac 10.0 ecut 3.00 ixc 3 natom 2 nband 4 nbdbuf 0 nstep 30 nsym 24 ntypat 2 occopt 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1 0 -1 1 0 -1 0 1 -1 0 -1 0 0 -1 0 1 -1 1 0 0 1 0 0 0 1 1 0 0 1 0 -1 0 0 -1 0 1 -1 0 -1 0 1 -1 0 0 -1 1 -1 0 1 -1 1 0 -1 0 0 0 0 1 1 0 0 0 1 0 0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0 -1 1 0 -1 0 0 -1 0 1 1 0 -1 0 1 -1 0 0 -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 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 0 0 1 0 1 0 1 0 0 0 -1 1 1 -1 0 0 -1 0 -1 0 0 -1 1 0 -1 0 1 1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1 xred 3*0.00d0 3*0.25d0 tnons 72*0.0 typat 1 2 tolwfr 1.e-22 znucl 31 33 pp_dirpath "$ABI_PSPDIR" pseudos "31ga.SGS_mod, 33as.SGS_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t07.abo, tolnlines = 2, tolabs = 1.010e-06, tolrel = 2.000e-04, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% GaAs crystal (zinc-blende structure), 2 atoms per unit cell. #%% Computation of responses to atomic displacements #%% with X-point wavevector, giving the dynamical matrix and #%% the associated phonon frequencies. #%% Can be compared to the test gaas.x of RESPFN, provided #%% the cut-off energy is changed (here 3Ha, in RESPFN, 6Ha). #%%