&control calculation='scf' restart_mode='from_scratch', prefix='grap_rb' pseudo_dir = '/home/stu/softwares/espresso-4.3.2-ifort/pseudo', outdir= '.' tstress=.true tprnfor=.true / &system ibrav= 8, celldm(1) = 4.6412, celldm(2) = 8 celldm(3) = 5 nat=10, ntyp= 2, ecutwfc = 30.0, occupations='smearing' smearing='gaussian' degauss=0.01 / &electrons electron_maxstep = 50 diagonalization = 'cg' conv_thr = 1.0d-8 mixing_beta = 0.5 / &ions / ATOMIC_SPECIES C 2.0d0 C.pbe-rrkjus.UPF H 2.0d0 H.pbe-rrkjus.UPF ATOMIC_POSITIONS C 0.000000000 -5.418544675 0.000000000 0 1 0 C 0.000000000 -2.688756570 0.000000000 0 1 0 C 0.000000000 2.688756570 0.000000000 0 1 0 C 0.000000000 5.418544675 0.000000000 0 1 0 C 2.320600000 -6.702144040 0.000000000 0 1 0 C 2.320600000 -1.356327235 0.000000000 0 1 0 C 2.320600000 1.356327235 0.000000000 0 1 0 C 2.320600000 6.702144040 0.000000000 0 1 0 H 2.320600000 -8.765978573 0.000000000 0 1 0 H 2.320600000 8.765978573 0.000000000 0 1 0 K_POINTS 16 1 1 0 0 0