# Crystalline aluminum : computation of the total energy # # Determination of the surface energy of aluminum : # convergence with respect to the number of vacuum layers. ndtset 3 #Definition of the unit cell acell 3*7.5593333886E+00 # Lattice parameters of bulk aluminum rprim1 0.5 -0.5 0.0 0.5 0.5 0.0 0.0 0.0 3.5 rprim2 0.5 -0.5 0.0 0.5 0.5 0.0 0.0 0.0 4.0 rprim3 0.5 -0.5 0.0 0.5 0.5 0.0 0.0 0.0 4.5 natom1 5 natom2 6 natom3 7 #Definition of the atom types ntypat 1 # There is only one type of atom znucl 13 # 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 pp_dirpath "$ABI_PSPDIR" # This is the path to the directory were # pseudopotentials for tests are stored pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/Al.psp8" # Name and location of the pseudopotential #Definition of the atoms typat 1 1 1 1 1 1 1 # All possible atoms are type 1. xcart 3*0.0 # Triplet giving the CARTESIAN coordinates of atom 1. 0.0 2*3.7796666943 # Triplet giving the CARTESIAN coordinates of atom 2. 2*0.0 7.5593333886 # Triplet giving the CARTESIAN coordinates of atom 3. 0.0 3.7796666943 11.3390000829 # Triplet giving the CARTESIAN coordinates of atom 4. 2*0.0 15.1186667772 # Triplet giving the CARTESIAN coordinates of atom 5. 0.0 3.7796666943 18.8983334715 # Triplet giving the CARTESIAN coordinates of atom 6. 2*0.0 22.6780001658 # Triplet giving the CARTESIAN coordinates of atom 7. chksymtnons 0 # Some of the non-symmorphic vectors are unconvential, but this is harmless in a ground-state calculation. #Definition of the planewave basis set ecut 6.0 # Maximal kinetic energy cut-off, in Hartree #SCF preconditioner iprcel 45 #Definition of the k-point grids ngkpt 4 4 1 nshiftk 2 shiftk 0.5 0.0 0.0 0.0 0.5 0.0 #Definition of the SCF procedure nstep 10 # Maximal number of SCF cycles toldfe 1.0d-6 #Definition of occupation numbers occopt 4 tsmear 0.04 ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tbase4_8.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Crystalline aluminum : computation of the total energy #%% #%% Determination of the surface energy of aluminum : #%% convergence with respect to the number of vacuum layers. #%%