# Disable all checks (and associated fixes) thanks to expert_user . nband 16 tolvrs 1.0e-10 # Definition of the unit cell: inaccurate hcp rprim 1.0000000000E+00 -6.8780443909E-07 -1.5175935869E-37 -5.0000059566E-01 8.6602505988E-01 -1.5175935869E-37 6.1232339957E-17 1.0605752387E-16 1.0000000000E+00 acell 6.8737601012E+00 6.8737601012E+00 2.2206443012E+01 expert_user 3 # Definition of the atom types ntypat 2 znucl 49 7 # Definition of the atoms natom 8 typat 1 1 1 1 2 2 2 2 xred 3.3282949320E-01 6.6617050680E-01 -1.8297391563E-04 3.3282949320E-01 6.6617050680E-01 4.9981702608E-01 6.6617050680E-01 3.3282949320E-01 2.4981702608E-01 6.6617050680E-01 3.3282949320E-01 7.4981702608E-01 3.3283751039E-01 6.6616248961E-01 1.8918297392E-01 3.3283751039E-01 6.6616248961E-01 6.8918297392E-01 6.6616248961E-01 3.3283751039E-01 4.3918297392E-01 6.6616248961E-01 3.3283751039E-01 9.3918297392E-01 # Definition of the k-point grid ngkpt 1 1 1 kptopt 1 nshiftk 1 shiftk 0.0 0.0 0.0 # Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree) ecut 5.0 # Maximal kinetic energy cut-off, in Hartree # Definition of the SCF procedure nstep 1 # Maximal number of SCF cycles diemac 12.0 ixc -208012 # TB09 . usekden 1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/49in.3.hgh, PseudosHGH_pwteter/7n.5.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t19.out , tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = X. Gonze #%% references = #%% keywords = #%% description = #%% InN non-primitive cell, doubled wurtzite, rather inaccurate rprimd and xred. #%% Test disabling all checks and fixes of atomic positions or cell parameters. Otherwise, similar to v9#17 #%% topics = crystal #%%