GaAs Gallium Arsenide &control calculation = 'vc-relax', restart_mode='from_scratch', prefix='gaas', dt=100.0, tstress = .true. tprnfor = .true. pseudo_dir = '...', outdir='...' / &system ibrav= 4, celldm(1) =7.5372 , celldm(3)=1.6048, nat= 4, ntyp= 2, ecutwfc =20.0, / &electrons mixing_mode = 'plain' mixing_beta = 0.7 conv_thr = 1.0d-8 / &ions ion_dynamics='damp' / &cell cell_dynamics='damp-w' / ATOMIC_SPECIES Ga 69.72 Ga.gon.UPF As 74.92 As.gon.UPF ATOMIC_POSITIONS crystal As .000000000 .000000000 .375000000 As .666666666 .333333333 .875000000 Ga .000000000 .000000000 .000000000 Ga .666666666 .333333333 .500000000 K_POINTS automatic 6 6 4 0 0 1