&CONTROL calculation = 'md', nstep=10, dt=1 / &SYSTEM ibrav=8, celldm(1)=6 celldm(2)=1 celldm(3)=1.5 nat=2 ntyp=1, nbnd=20, ecutwfc=25.0, ecutrho=200.0, nosym=.true. / &ELECTRONS electron_maxstep = 50, mixing_mode = 'plain', mixing_beta = 0.3, conv_thr = 1.0d-8, / &IONS ion_dynamics='bfgs', upscale=100, ion_dynamics='langevin' tempw=300.D0 / ATOMIC_SPECIES H 1.001 H.pbe-rrkjus.UPF ATOMIC_POSITIONS (angstrom) H 1.500000000 1.500000000 2.898689449 0 0 1 H 1.500000000 1.500000000 2.101310551 0 0 1 K_POINTS {gamma}