&control calculation='vc-relax' restart_mode='from_scratch', tstress = .true. tprnfor = .true. prefix='carbon', pseudo_dir = './', outdir='./' forc_conv_thr = 1.0D-4, etot_conv_thr = 1.0D-5, nstep = 100 , wf_collect=.true., / &system nosym = .false., ibrav = 4, celldm(1) = 4.662545627, celldm(3) = 2.774815903, nat = 4, ntyp = 1, occupations = 'smearing', ecutwfc = 120, ecutrho = 720, degauss = 0.05, / &ELECTRONS diagonalization = 'cg' , electron_maxstep = 150, / &IONS ion_dynamics='bfgs', pot_extrapolation = "first_order", / &CELL cell_dynamics = 'bfgs' , cell_factor = 1.6, press = 0 , !cell_dofree = 'xyz', / ATOMIC_SPECIES C 12 C.pz-van_ak.UPF !PSEUDO ATOMIC_POSITIONS crystal C 0 0 0 C -0.333333 0.333333 0 C -0.3333333 0.33333333 0.5 C -0.6666667 0.66666667 0.5 K_POINTS automatic 10 10 4 0 0 0 !K