&CONTROL calculation = 'scf' tstress=.true. tprnfor=.true. / &SYSTEM ibrav = 1, celldm(1) = 20.0, nat = 3, ntyp = 2, ecutwfc = 25.D0 / &ELECTRONS / ATOMIC_SPECIES O 16.D0 O_US.van H 2.D0 H_US.van ATOMIC_POSITIONS (bohr) O 10.0000 10.0000 10.000 H 11.7325 9.6757 10.000 H 9.6757 11.7325 10.000