# Input for PAW3 tutorial # C - diamond structure #------------------------------------------------------------------------------- #Directories and files pseudos="C.LDA-PW-paw.xml" pp_dirpath="../" outdata_prefix="outputs/ab_C_equi_o" tmpdata_prefix="outputs/ab_C_equi" #------------------------------------------------------------------------------- #Define the different datasets ndtset 10 # 10 datasets acell: 3*6.1 Bohr # The starting values of the cell parameters acell+ 3*0.1 Bohr # The increment of acell from one dataset to the other #------------------------------------------------------------------------------- #Convergence parameters #Cutoff variables ecut 25.0 pawecutdg 110.0 ecutsm 0.5 #Definition of the k-point grid chksymbreak 0 kptopt 1 nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 10 10 10 #Bands and occupations nband 8 nbdbuf 4 #SCF cycle parameters tolvrs 1.0d-10 nstep 150 #------------------------------------------------------------------------------- #Definition of the Unit cell #Definition of the unit cell acell 3*6.7403 rprim 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 #Definition of the atom types ntypat 1 # One tom type znucl 6 # Carbon #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 0.125 0.125 0.125 -0.125 -0.125 -0.125