Dear QE users Can anybody help me in creating input file for Bulk Alpha Ga? I am attaching the file what I have made but I am not sure if it represents alpha Ga or not.
&CONTROL calculation = "scf", title = 'Ga' verbosity = 'high', restart_mode = 'from_scratch', prefix = 'AlphaGa', pseudo_dir = './', outdir = './' / &SYSTEM ibrav = 8 , celldm(1) = 8.5268 , celldm(2) = 1.0013 , celldm(3) = 1.6948 , nat = 8 , ntyp = 1 , ecutwfc = 60 , ecutrho = 480 , occupations = 'smearing', smearing = 'methfessel-paxton' , degauss = 0.05 / &ELECTRONS electron_maxstep = 400, diagonalization='cg', conv_thr = 1.D-6 / ATOMIC_SPECIES Ga 69.723 Ga.pbe-n-van.UPF ATOMIC_POSITIONS {crystal} Ga 0.00 0.0785 0.1525 Ga 0.50 0.0785 0.3475 Ga 0.50 0.5785 0.1525 Ga 0.00 0.5785 0.3475 Ga 0.00 -0.0785 -0.1525 Ga 0.50 -0.0785 0.6525 Ga 0.50 0.4215 -0.1525 Ga 0.00 0.4215 0.6525 K_POINTS {gamma} Thanks in advance! -- Manjusha Research Scholar Department of Chemistry Indian Institute of Technology,Kanpur U.P., India 208016