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 # recrcut .d0 #Truncation radius (net used in the test) # recefermi #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 istwfk 1 #Parallelization variables paral_kgb 1 nband 20 npband 2 npfft 2 npkpt 1 #molecular dynamic ionmov 12 dtion 50 ntime 2 densfor_pred 0 fftalg 401 # Do not remove this input variable, although it is the default. See KNOWN PROBLEM P802.1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosHGH_pwteter/2he.2.hgh" #%% #%% [setup] #%% executable = abinit #%% exclude_builders = ubu_intel_17.0_openmpi #%% [files] #%% [paral_info] #%% nprocs_to_test = 4 #%% max_nprocs = 4 #%% [NCPU_4] #%% files_to_test = t42_MPI4.out, tolnlines= 0, tolabs= 0.0, tolrel= 0.0 #%% [extra_info] #%% keywords = NC #%% authors = Unknown #%% description = #%% He FCC solid in conventional cell (4 atoms). #%% Test the recursion algorithm (for high-temperature calculations). #%% Only with 0 and 4 procs. #%% topics = Recursion #%%