# ================================================================ # Fe hcp structure - non-magnetic # # Test for Abinit: PAW # Low cut-off for test; too few k-points # ================================================================ # Datasets ndtset 2 #mkmem1 0 ! 1st dataset with mkmem=0 (no k-point in memory) # ! 2nd dataset with default mkmem (all k-points in memory) prtwf1 1 getwfk2 -1 # Unit cell acell 2*4.62 7.52 rprim sqrt(0.75) 0.5 0.0 -sqrt(0.75) 0.5 0.0 0.0 0.0 1.0 ntypat 1 natom 2 typat 2*1 xred 1/3 2/3 1/4 2/3 1/3 3/4 znucl 26 nband 20 # K-points and symmmetries kptopt 1 ngkpt 6 6 6 nshiftk 1 shiftk 0.5 0.5 0.5 chksymbreak 0 occopt 7 tsmear 0.01 # Self-consistent cycle tolvrs 1.0d-7 nstep 15 # Basis sets ecut 6. pawecutdg 10. # Miscelaneous prtwf 0 prtden 0 prteig 0 pp_dirpath "$ABI_PSPDIR" pseudos "26fe.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t09.abo, tolnlines = 3, tolabs = 1.010e-06, tolrel = 1.100e-03, fld_options = -medium #%% [paral_info] #%% max_nprocs = 12 #%% [extra_info] #%% authors = Unknown #%% keywords = PAW #%% description = #%% Fe in HCP structure. Low cut-offs and few k-points. #%% This test is done within GGA and no magnetism in PAW formalism. #%% The same job is done twice with two differents values of mkmem. #%%