! Test case for PbTiO3, derived from fixed_ebar.out file sent by JHong # ndtset 2 acell 7.2127444081E+00 7.2137444081E+00 8.0288669253E+00 Bohr berryopt 17 diemac 6.00000000E+00 dilatmx 1.10000000E+00 ecut 1.00000000E+01 Hartree ecutsm 5.00000000E-01 Hartree ddamp 1.00000000E-01 jfielddir 1 1 2 # fixed ebar along x,y (ebar_x=0, ebar_y=0.001), fixed d along z direction (d_z=9.93573d-01) red_efieldbar 0.00 0.001 5.430716911E-03 red_dfield 0.00 0.02 9.93573d-01 ionmov 2 natom 5 nband 22 ngkpt 1 1 1 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 0.0000000400E+00 8.9204293250E-02 5.0000000000E-01 5.0000003000E-01 5.4725588214E-01 5.0000000000E-01 5.0000000100E-01 -4.3799385589E-02 5.0000000000E-01 0.0000000200E+00 4.5366960510E-01 0.0000000000E+00 5.0000000300E-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_125.out, tolnlines= 9, tolabs= 6.000e+00, tolrel= 1.100e+00, fld_options=-ridiculous #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = #%% description = #%% Test berryopt=17 (mixed finite electric field and electric displacement #%% field boundary condition, relaxing cell parameters, e.g. optcell=2) #%% (XG120616 : tranferred to tests/seq) #%%