&control calculation = 'vc-relax' restart_mode='restart' prefix='mnse' nstep = 200, outdir='/home/rajpala/Desktop/mnse1' pseudo_dir="/home/rajpala/Desktop/mnse1" / &system ibrav= 4, a =3.8102,c= 15,nat= 2, ntyp= 2, ecutwfc = 70,ecutrho = 560,occupations='smearing',degauss=0.01,smearing='gaussian', nspin = 2, starting_magnetization(1) = 1 / &electrons diagonalization='david' mixing_mode = 'local-TF' mixing_beta = 0.5 electron_maxstep = 300 conv_thr = 1.0d-7 startingpot = 'file' startingwfc = 'file' / &IONS ion_dynamics='bfgs' / &CELL cell_dynamics = 'bfgs' cell_factor = 1.20 cell_dofree = 'xy' / ATOMIC_SPECIES Mn 54.938 Mn.pbe-sp-van.UPF Se 78.960 Se.pbe-van.UPF ATOMIC_POSITIONS (crystal) Mn 0.6666666 0.33333333 0.1037 Se 0.0 0.0 0.0 K_POINTS (automatic) 8 8 1 0 0 0