# Input for PAW3 tutorial # Mg - hexagonal structure - metallic bulk #------------------------------------------------------------------------------- #Directories and files pseudos="Mg.LDA-PW-paw.xml" pp_dirpath="../" outdata_prefix="outputs/ab_Mg_equi_o" tmpdata_prefix="outputs/ab_Mg_equi" #------------------------------------------------------------------------------- #Define the different datasets ndtset 7 # 7 datasets acell: 3*0.94 Bohr # The starting values of the cell parameters acell+ 3*0.02 Bohr # The increment of acell from one dataset to the other #------------------------------------------------------------------------------- #Convergence parameters #Cutoff variables ecut 15.0 pawecutdg 110.0 ecutsm 0.5 #Definition of the k-point grid chksymbreak 0 kptopt 1 nshiftk 1 shiftk 0.0 0.0 0.5 ngkpt 10 10 10 #Bands and occupations nband 25 nbdbuf 5 #Parameters for metals tsmear 0.4109804423E-02 occopt 7 #SCF cycle parameters tolvrs 1.0d-14 nstep 150 #------------------------------------------------------------------------------- #Definition of the Unit cell #Definition of the unit cell acell 3*1. rprim 6.0646414 0.0000000 0.0000000 3.0323207 5.2521335 0.0000000 0.0000000 0.0000000 9.8460968 #Definition of the atom types ntypat 1 # One tom type znucl 12 # Magnesium #Definition of the atoms natom 2 # 2 atoms per cell typat 1 1 # each of type carbon xred # This keyword indicates that the location of the atoms # will follow, one triplet of number for each atom 1/3 1/3 1/4 2/3 2/3 3/4