#Structural optimisation #ndtset 6 jdtset 1 2 3 4 5 6 # ngkpt1 6 6 6 # ngkpt2 8 8 8 # ngkpt3 10 10 10 # ngkpt4 12 12 12 # ngkpt5 14 14 14 # ngkpt6 16 16 16 ngkpt 6 6 6 # In the present example, only this grid of k points is considered # A full convergence study on k points should be done, see the above lines. #Definition of the unit cell #********************************** acell 3*10.53 rprim 0 1/2 1/2 1/2 0 1/2 1/2 1/2 0 #Definition of the atom types and pseudopotentials ntypat 2 # two types of atoms znucl 15 13 # the atom types are Phosphorous and Aluminum # the following norm-conserving pseudopotentials are stored in the abinit distribution, but are freely # available through www.pseudo-dojo.org # this set uses the Perdew-Wang parameterization of LDA for the xc model pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/P.psp8, Pseudodojo_nc_sr_04_pw_standard_psp8/Al.psp8" #Definition of the atoms natom 2 # two atoms in the cell typat 1 2 # type 1 is Phosphorous, type 2 is Aluminum (order defined by znucl above and pseudos list) nband 4 # nband is restricted here to the number of filled bands only, no empty bands. nbdbuf 0 # atomic positions in units of cell vectors xred 1/4 1/4 1/4 0 0 0 #Numerical parameters of the calculation : planewave basis set and k point grid ecut 2.8 # this value is very low but is used here to achieve very low calculation times. # in a production environment this should be checked carefully for convergence and # a more reasonable value is probably around 30 ecutsm 0.5 dilatmx 1.05 nshiftk 4 # this Monkhorst-Pack shift pattern is used so that the symmetry of the shifted grid # is correct. A gamma-centered grid would also have the correct symmetry but would be # less efficient. shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 # scf parameters nstep 8 # limit number of steps for the tutorial, in general this should be set to its # default (30) or higher # suppress printing of density, wavefunctions, etc except what is # explicitly requested above in the ndtset section prtwf 0 prtden 0 prteig 0 #Structural relaxation #********************* ionmov 2 optcell 2 tolvrs 1.0d-15 tolmxf 5.0d-6 ntime 100 ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% tnlo_1.abo, tolnlines= 1, tolabs= 4.192e-06, tolrel= 8.000e-05, fld_options=-medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = J. Zwanziger, M. Veithen, P. Ghosez #%% keywords = #%% description = Structural optimisation #%%