1 &CONTROL 2 calculation = "vc-relax" , 3 dt = 150 4 / 5 &SYSTEM 6 ibrav = 14, 7 A = 3.70971016 , 8 B = 3.70971016 , 9 C = 3.70971016 , 10 cosAB = 0.49517470 , 11 cosAC = 0.49517470 , 12 cosBC = 0.49517470 , 13 nat = 2 , 14 ntyp = 1 , 15 ecutwfc = 25.0 , 16 nbnd = 9 , 17 occupations = 'smearing' , 18 smearing = 'mp' , 19 degauss = 0.005 20 / 21 &ELECTRONS 22 conv_thr = 1.0d-7 23 / 24 &IONS 25 ! ion_positions = 'from_file' 26 / 27 &CELL 28 cell_dynamics = 'damp-w' , 29 press = 0.00 , 30 wmass = 0.00700000 31 / 32ATOMIC_SPECIES 33 As 74.90000 As.pz-bhs.UPF 34ATOMIC_POSITIONS alat 35As 0.290010 0.290010 0.290010 36As -0.290010 -0.290010 -0.290010 37K_POINTS gamma 38