# LiBH4 HP prim cell opt timopt -1 ndtset 1 # angles for new cif angdeg 90. 122.2604 90. acell 11.7044 19.2565 11.1585 spgroup 15 prtgeo 4 natom 48 brvltt -1 ngkpt 4 4 4 nshiftk 1 shiftk 0.5 0.5 0.5 ionmov 2 optcell 3 dilatmx 1.40 chkdilatmx 0 ecutsm 0.5 getden 0 getwfk 0 toldff 1.0d-06 #Other, common input variables ecut 2. intxc 1 kptopt 1 natrd 13 nline 1 nstep 1 ntime 1 # Opt. coord. # .cif for new file xred 0.12705 -0.12710 -1.49329 0.12985 -0.40724 -1.00335 0.00000 -0.56668 -1.25000 0.00000 -0.01614 -1.25000 -0.26954 -0.26867 -1.29767 0.44713 -0.26208 -0.99113 0.58911 0.12770 -0.55762 0.15283 0.05493 -1.23206 0.58831 -0.43082 -0.54757 0.14809 -0.17868 -1.22147 -0.33239 -0.26128 -1.14862 -0.14142 -0.35700 -1.25805 0.65523 0.00147 -0.74277 ntypat 3 typat 1 1 2 2 2 3 3 3 3 3 3 3 3 znucl 3.0 5.0 1.0 pp_dirpath "$ABI_PSPDIR/PseudosHGH_pwteter" pseudos "3li.1.hgh, 5b.3.hgh, 1h.1.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t30.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 20 #%% [extra_info] #%% authors = D. Klug #%% keywords = #%% description = #%% Hydrure of Lithium-Boron, in a face-centered monoclinic cell. #%% Test the recognition of the space group (C2/c (# 15)). Was lacking a case before Dec 2011. #%% topics = UnitCell, SmartSymm #%%