# Mo surface 5 layers + 3 of vacuum ; 1 special points acell 2*6.04 24.16 diecut 2.5 diegap 0.1d0 dielam 1.0d0 diemix 0.5d0 ecut 3.5 enunit 2 intxc 1 iprcel 28 irdwfk 0 iscf 2 ixc 0 kptopt 0 nkpt 1 kpt 1 1 1 kptnrm 4 wtk 1 natom 5 nband 20 nline 4 nstep 25 nsym 8 ntypat 1 occopt 4 prtvol 10 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 tnons 24*0.0d0 tolvrs 1.0d-10 tsmear 0.04 typat 5*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 znucl 42.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/42mo.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t55.in, t56.in #%% [files] #%% files_to_test = #%% t55.out, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% Molybdenum slab : 5 layers of Mo + 3 layers of vacuum, ixc=0 . #%% Central layer is slightly displaced, to break the symmetry. #%% Metallic occupation numbers. #%% Only 20 bands, while at least 15 are needed. #%% Use iscf=2, start with default metallic preconditioner, #%% damped (diemix=0.5d0). A factor of 2 is gained #%% at each iteration. Then evaluate RPA matrix eigenvalues #%% using the extrapolation, and including the metallic correction. #%% Largest are 3.2541E+01 1.2089E+01 6.1305E+00 . #%% Then, uses the dielectric matrix preconditioning to converge. #%% No damping is needed. #%% A factor of about 10 is gained at each iteration on average. #%%