# 2/11/20 bulkPdlatopt1.in #Crystalline Pd: computation of the total energy and acell (lattice parameter) for the # convergence with respect to k points and broadening factor (tsmear) chkprim 0 chksymbreak 0 ndtset 25 udtset 5 5 getwfk -1 ngfft 36 36 120 #Definition of occupation numbers occopt 4 tsmear?1 0.0001 tsmear?2 0.0002 tsmear?3 0.0003 tsmear?4 0.0004 tsmear?5 0.0005 #Definition of the k-point grids ngkpt1? 2 2 2 ngkpt2? 4 4 4 ngkpt3? 6 6 6 ngkpt4? 8 8 8 ngkpt5? 10 10 10 #Definition of the unit cell #3.8907 A interatomic fcc distance #2.75114 A in-plane distance #2.246296 A interlayer distance acell 2*2.75114 6.73889 angstroms angdeg 90 90 120 #Optimization of the lattice parameters optcell 2 ionmov 2 ntime 30 dilatmx 1.15 ecutsm 0.5 tolmxf 1D-7 #Definition of the atom types ntypat 1 # There is only one type of atom znucl 46 # The keyword "znucl" refers to the atomic number of the # possible type(s) of atom. The pseudopotential(s) # mentioned in the "files" file must correspond # to the type(s) of atom. Here, the only type is Aluminum. #Definition of the atoms natom 3 # There is only one atom per cell typat 3*1 # They both are of type 1, that is, Aluminum. xred # This keyword indicate that the location of the atoms # will follow, one triplet of number for each atom 0.0 0.0 0.0 # Triplet giving the REDUCED coordinate of atom 1. 1/3 2/3 1/3 2/3 1/3 2/3 #Exchange-correlation functional ixc 11 # LDA Teter Pade parametrization #Definition of the planewave basis set ecut 44.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the SCF procedure nstep 240 # Maximal number of SCF cycles tolvrs 1.0d-12 # Will stop when, twice in a row, the difference # between two consecutive evaluations of total energy # differ by less than toldfe (in Hartree) # This value is way too large for most realistic studies of materials shiftk 0 0 0 prtebands 0 prtden 0 prteig 0 ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tbase4_3.out, tolnlines= 0, tolabs= 2.116e-07, tolrel= 4.549e-03, fld_options = -easy #%% psp_files = 13al.981214.fhi #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Crystalline aluminum : computation of the total energy #%% #%% Convergence with respect to k points #%%