&control calculation='relax', restart_mode='from_scratch', prefix='ch4' pseudo_dir = '~/pseudos/', outdir='./' tprnfor = .true. / &system ibrav = 1, celldm(1) =20.0, nat= 5, ntyp= 2, ecutwfc = 30.0, ecutrho = 300.0 / &electrons mixing_beta = 0.7 conv_thr = 1.0d-8 / &ions ion_dynamics="bfgs", / ATOMIC_SPECIES C 12.01 CUSPBE.RRKJ3 H 1.010 HUSPBE.RRKJ3 ATOMIC_POSITIONS (angstrom) C 0.000000 0.000000 0.000000 H 0.000000 0.000000 1.088000 H 1.026719 0.000000 -0.362000 H -0.513360 0.889165 -0.362000 H -0.513360 -0.889165 -0.362000 K_POINTS (automatic) 1 1 1 0 0 0