! Test case for PbTiO3, derived from fixed_ebar.out file sent by JHong # ndtset 2 acell 7.2127444081E+00 7.2127444081E+00 8.0288669253E+00 Bohr berryopt 14 diemac 6.00000000E+00 dilatmx 1.10000000E+00 ecut 1.50000000E+01 Hartree ecutsm 5.00000000E-01 Hartree ddamp 1.00000000E-01 red_efieldbar 0.00000000E+00 0.00000000E+00 7.43071691E-03 ionmov 2 natom 5 nband 22 ngkpt 2 2 2 nstep 12 ntime 2 ntypat 3 optcell 2 # strfact 10 toldff 5.0e-6 tolmxf 5.0e-5 typat 1 2 3 3 3 xred 0.0000000000E+00 0.0000000000E+00 8.9204293250E-02 5.0000000000E-01 5.0000000000E-01 5.4725588214E-01 5.0000000000E-01 5.0000000000E-01 -4.3799385589E-02 5.0000000000E-01 0.0000000000E+00 4.5366960510E-01 0.0000000000E+00 5.0000000000E-01 4.5366960510E-01 znucl 82.00000 22.00000 8.00000 pp_dirpath "$ABI_PSPDIR" pseudos "82pb.960808c_mod, 22ti.psp_mod, 8o.psp_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tsv6_121.out, tolnlines= 2, tolabs= 2.0e-01, tolrel= 5.7e-1, fld_options=-ridiculous #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% description = #%% PbTiO3 in the tetragonal geometry. #%% Test berryopt=14 (finite reduced electric field calculation,relaxing cell #%% parameters, e.g. optcell=2) #%% (XG120616 : tranferred to tests/seq) #%%