&CONTROL calculation = "vc-relax" , restart_mode='restart', prefix = 'carbon' , disk_io = 'minimal' , verbosity = 'low' , nstep = 100 , tstress = .true. , tprnfor = .true. , forc_conv_thr = 1.0D-4, etot_conv_thr = 1.0D-5, dt = 300 , pseudo_dir = '.', / &SYSTEM ibrav= 2, celldm(1) = 6.741020794, nat= 2, ntyp= 1, nosym = .false., occupations = 'smearing', ecutwfc = 120, ecutrho = 720, degauss = 0.05, / &ELECTRONS startingpot = 'atomic' , startingwfc = 'atomic' , electron_maxstep = 500, / &IONS ion_dynamics='bfgs' / &CELL cell_dynamics = 'bfgs' , press = 0 , / ATOMIC_SPECIES C 12 C.pz-van_ak.UPF !PSEUDO ATOMIC_POSITIONS crystal C 0 0 0 C 0.25 0.25 0.25 K_POINTS automatic 10 10 10 0 0 0 !K