# Mo surface 5 layers + 3 of vacuum ; 1 special point # Compute eigenvalue of SCF cycle for standard preconditioner acell 2*6.04 24.16 ecut 3.5 enunit 2 intxc 1 irdwfk 1 iscf 1 ixc 0 kptopt 0 nkpt 1 kpt 1 1 1 kptnrm 4 wtk 1 natom 5 nband 20 nline 3 nstep 12 nsym 8 ntypat 1 occopt 4 rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 0 0 1 1 0 0 0 -1 0 0 0 1 0 1 0 -1 0 0 0 0 1 -1 0 0 0 1 0 0 0 1 0 -1 0 1 0 0 0 0 1 -1 0 0 0 -1 0 0 0 1 0 -1 0 -1 0 0 0 0 1 xred 0.0 0.0 0.001 0.5 0.5 0.125 0.0 0.0 0.25 0.5 0.5 -0.125 0.0 0.0 -0.25 tnons 24*0.0d0 24*0.0d0 toldfe 1.0d-12 tsmear 0.04 typat 5*1 znucl 42.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/42mo.pspnc" #%% #%% [setup] #%% executable = abinit #%% input_prefix = t55o #%% test_chain = t55.abi, t56.abi #%% [files] #%% files_to_test = #%% t56.abo, tolnlines = 3, tolabs = 1.100e-06, tolrel = 2.000e-05 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Same system as for case 55. Evaluate eigenvalue of the standard #%% SCF cycle. Find -2.68. This explains the damping needed in case 55. #%%