acell 3*7.128759292410183 #compression 4 ngfft 3*12 #need to be defined for recursion tsmear 3.1668297 mdtemp 1500000 1500000 recptrott 10 #trotter parameter occopt 3 enunit 2 #All units on output nline 5 #defaut +1 nstep 20 timopt -1 #time analysis (debugging option) #recursion variables ecut 5 #no ecut needed nsym 1 #no symetries for recursion method chkprim 0 #need a cubic cell (not primitive) boxcutmin 1.0d0 #link between ecut <> ngfft nkpt 1 #recursion doesn't work with more toldfe 1.e-20 #not the exit criteria for recursion tfkinfunc 2 #recursion method recnrec 50 #maximum recursion order recnpath 100 #discretisation path integral rectolden 1.0d-2 #convergence criterium for the density recgratio 4 recrcut 1.d0 #truncation radius (net used in the test) recefermi -14.d0 #initial guess for fermi energy #ions znucl 2 natom 4 #cubic cell for recursion method typat 4*1 rprim #cubic cell for recursion method for 4 ions 1 0 0 0 1 0 0 0 1 xred #CFC for 4 ions 3*0.0d0 0.5 0.5 0.0 0.5 0.0 0.5 0.0 0.5 0.5 kptopt 0 #Parallelization variables wfoptalg 4 fftalg 401 densfor_pred 0 intxc 0 istwfk 1 #molecular dynamic ionmov 12 dtion 50 ntime 2 nband 20 # use_gpu_cuda keyword has to be put to zero when using recursion # (done by default) Use of GPU is done with another mechanism use_gpu_cuda 0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/2he.2.hgh" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t75.out, tolnlines = 0, tolabs = 1.010e-11, tolrel = 3.000e-05, fld_options = -easy #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = M. Mancini #%% keywords = #%% description = #%% Simple test for double grid (fine/coarse) system, the cutting #%% radius and the initial fermi energy in recursion method #%% Corresponding variables: recgratio, recrcut,recefermi respectively #%% Corresponding code: 68_recursion #%% Other test: paral/tT,v5/t76 #%% topics = Recursion #%%