&CONTROL calculation = 'scf', pseudo_dir = '/home/kawamura/program/qe/qe-dev/pseudo/', prefix = 'mgb2' , outdir = '/home/kawamura/program/qe/qe-dev/tempdir/' / &SYSTEM ibrav = 4, celldm(1) = 5.808563789, celldm(3) = 1.145173082, nat = 3, ntyp = 2, ecutwfc = 50.0 , ecutrho = 500.0 , occupations = 'tetrahedra_opt', / &ELECTRONS / ATOMIC_SPECIES Mg 24.3050 Mg.pbe-n-kjpaw_psl.0.3.0.upf B 10.811 B.pbe-n-kjpaw_psl.0.1.upf ATOMIC_POSITIONS crystal Mg 0.000000000 0.000000000 0.000000000 B 0.333333333 0.666666667 0.500000000 B 0.666666667 0.333333333 0.500000000 K_POINTS automatic 16 16 12 0 0 0