&CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , prefix = 'graphene_z10j' pseudo_dir='/home/shukla/sreekar/espresso-4.3.1/pseudo', outdir= '/home/shukla/sreekar/tmp' , / &SYSTEM ibrav = 12, celldm(1) = 4.608737, celldm(2) = 12.0, celldm(3) = 10.0, celldm(4) = -0.50, nat = 18, ntyp =10, starting_magnetization(2)= 0.3091, starting_magnetization(8)= 0.3091, occupations='smearing', smearing='gauss', degauss=0.01, nspin=2, constrained_magnetization='atomic' lambda = 1 ecutwfc = 50.D0 , report = 2 / &ELECTRONS conv_thr = 1.D-7 , mixing_beta = 0.7D0 , / ATOMIC_SPECIES C1 12.00000 C.pbe-rrkjus.UPF C2 12.00000 C.pbe-rrkjus.UPF C3 12.00000 C.pbe-rrkjus.UPF C4 12.00000 C.pbe-rrkjus.UPF C5 12.00000 C.pbe-rrkjus.UPF C6 12.00000 C.pbe-rrkjus.UPF C7 12.00000 C.pbe-rrkjus.UPF C8 12.00000 C.pbe-rrkjus.UPF C9 12.00000 C.pbe-rrkjus.UPF H 1.00000 H.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal C1 0.000000000 0.000000000 0.0 0 0 0 C2 0.333330000 -0.027777775 0.0 0 0 0 C3 0.0 0.083333333 0.0 0 0 0 C4 0.333330000 0.055555555 0.0 0 0 0 C5 0.0 0.166666666 0.0 0 0 0 C5 0.3333300 0.138888888 0.0 0 0 0 C5 0.0 0.25 0.0 0 0 0 C5 0.3333300 0.222222222 0.0 0 0 0 C5 0.0 0.333333333 0.0 0 0 0 C5 0.3333300 0.305555555 0.0 0 0 0 C5 0.0 0.416666666 0.0 0 0 0 C5 0.3333300 0.388888883 0.0 0 0 0 C6 0.0 0.5 0.0 0 0 0 C7 0.3333300 0.472222216 0.0 0 0 0 C8 0.0 0.583333333 0.0 0 0 0 C9 0.3333300 0.555555555 0.0 0 0 0 H 0.2581178 0.626352975 0.0 0 0 0 H 0.075215533 -0.070797419 0.0 0 0 0 K_POINTS automatic 15 1 1 0 0 0