# Check of inaccurate values of xred and acell. tolsym 5e-4 ############################################## #### SECTION: basic ############################################## ecut 5.0 nsppol 1 nband 40 ngkpt 1 1 2 shiftk 0.0 0.0 0.5 nshiftk 1 kptopt 1 tolrff 0.02 nstep 2 ############################################## #### STRUCTURE ############################################## natom 4 ntypat 2 typat 2 2 1 1 znucl 30 34 xred 0.3333330000 0.6666670000 5.8400000000d-04 0.6666670000 0.3333330000 0.5005840000 0.3333330000 0.6666670000 0.3744160000 0.6666670000 0.3333330000 0.8744160000 # xred # 3.3333300000E-01 6.6666650000E-01 5.8400000000E-04 # 6.6666700000E-01 3.3333350000E-01 5.0058400000E-01 # 3.3333300000E-01 6.6666650000E-01 3.7441600000E-01 # 6.6666700000E-01 3.3333350000E-01 8.7441600000E-01 acell 1.0 1.0 1.0 rprim 3.8300288793 -6.6338023023 0.0000000000 3.8300288793 6.6338023023 0.0000000000 0.0000000000 0.0000000000 12.5901434581 pp_dirpath "$ABI_PSPDIR/Pseudodojo_nc_sr_04_pbe_standard_psp8" pseudos = "Zn-sp.psp8, Se-d.psp8" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t18.abo , tolnlines = 23, tolabs = 2.000e-05, tolrel = 3.000e-05 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = X. Gonze #%% references = #%% keywords = #%% description = #%% ZnSe wurtzite, rather inaccurate rprimd and xred. #%% Test automatic correction of rprimd, tnons and xred, as well as #%% automatic alignment of xred with the FFT grid, within the allowed tolsym tolerance. #%% topics = crystal #%%