&control calculation = 'vc-relax' restart_mode='from_scratch', nstep = 500 , etot_conv_thr = 1.0E-5 , forc_conv_thr = 1.0D-5 , !iprint = 1 , restart_mode='restart', prefix='graphite', tstress = .true., tprnfor = .true., pseudo_dir = './pseudopotentials', outdir='./', / &system ibrav = 4, celldm(1)=4.59203,celldm(3)=2.725, nat = 4, ntyp = 1, nbnd = 30, ecutwfc = 80.0, ecutrho = 800.0, occupations='smearing', smearing='methfessel-paxton', degauss=0.02 / &electrons diagonalization='cg', conv_thr = 1.0d-8, / &IONS ion_dynamics = 'none', !bfgs_ndim = 3, / &CELL cell_dynamics = 'bfgs', press_conv_thr =0.1, press = 0.00 , / ATOMIC_SPECIES C 12.0107 C.pbe-van_ak.UPF ATOMIC_POSITIONS (crystal) C 0.0 0.0 0.5 C 0.3333 0.6667 0.0 C 0.0 0.0 0.0 C 0.6667 0.3333 0.5 K_POINTS automatic 4 4 4 1 1 1