1 &CONTROL 2 calculation = "vc-md", 3 dt = 150 4nstep=10 5 / 6 &SYSTEM 7 ibrav = 14, 8 A = 3.70971016 , 9 B = 3.70971016 , 10 C = 3.70971016 , 11 cosAB = 0.49517470 , 12 cosAC = 0.49517470 , 13 cosBC = 0.49517470 , 14 nat = 2 , 15 ntyp = 1 , 16 ecutwfc = 25.0 , 17 nbnd = 9 , 18 occupations = 'smearing' , 19 smearing = 'mp' , 20 degauss = 0.005 21 / 22 &ELECTRONS 23 conv_thr = 1.0d-7 24 / 25 &IONS 26 / 27 &CELL 28 cell_dynamics = 'w' , 29 press = 500.00 , 30 wmass = 0.00700000 31 / 32ATOMIC_SPECIES 33 As 74.90000 As.pz-bhs.UPF 34ATOMIC_POSITIONS crystal 35As 0.290010 0.290010 0.290010 36As -0.290010 -0.290010 -0.290010 37K_POINTS automatic 38 4 4 4 1 1 1 39