# Silicon supercell with 8 atoms with positions randomly perturbed # Testing of the tolmxde variable tolmxde 0.0008 eV tolmxf 0.0 # Basis set, kpoints and bands ecut 6.0 kptopt 1 ngkpt 2 2 2 nshiftk 1 shiftk 0.5 0.5 0.5 nband 16 # SCF tolerance toldfe 0.00008 eV # Relaxation ionmov 2 optcell 0 ntime 10 # Structure acell 1.0 1.0 1.0 xred 2.8317264306d-04 2.2399824783d-04 0.9991600219 0.7495106613 0.7494592309 0.2505513996 6.9155847467d-04 0.4995412845 0.4996162657 0.7500780288 0.2493020605 0.7505854204 0.5003761004 0.9994644496 0.5006384821 0.2504214086 0.7494355956 0.7494170870 0.5000109700 0.4991817367 4.0773750321d-04 0.2507567513 0.2500155061 0.2505128471 rprim 10.3343980990 0.0000000000 0.0000000000 0.0000000000 10.3343980990 0.0000000000 0.0000000000 0.0000000000 10.3343980990 typat 1 1 1 1 1 1 1 1 natom 8 ntypat 1 znucl 14 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t15.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = D. Waroquiers #%% keywords = #%% description = #%% Test tolmxde input variable. For silicon supercell with atomic positions randomly displaced #%%