&CONTROL prefix='Hi_O', pseudo_dir='./pseudos' outdir='./' wfcdir='./wfc', calculation='scf', wf_collect=false / &SYSTEM ecutwfc=50, !in Ry input_dft='PBE0', exx_fraction=0.2, nqx1=2, nqx2=2, nqx3=2, nspin=2, tot_magnetization=1, occupations='fixed', tot_charge=0, !default: 0 ibrav=0, nat=65, ntyp=3, nbnd=138, !default: #electrons/2 / &ELECTRONS conv_thr=1.0D-8, mixing_beta=0.7, / K_POINTS {automatic} 2 2 2 0 0 0 ATOMIC_SPECIES Al 26.982 Al.upf P 30.974 P.upf H 1.0079 H.upf CELL_PARAMETERS {bohr} 20.6492 0 0 0 20.6492 0 0 0 20.6492 ATOMIC_POSITIONS {bohr} Al 0 0 0 Al 5.1623 5.1623 0 Al 5.1623 0 5.1623 Al 0 5.1623 5.1623 P 2.5812 2.5812 2.5812 P 7.7435 7.7435 2.5812 P 2.5812 7.7435 7.7435 P 7.7435 2.5812 7.7435 Al 0 0 10.3246 Al 5.1623 5.1623 10.3246 Al 5.1623 0 15.4869 Al 0 5.1623 15.4869 P 2.5812 2.5812 12.9058 P 7.7435 7.7435 12.9058 P 2.5812 7.7435 18.068 P 7.7435 2.5812 18.068 Al 0 10.3246 0 Al 5.1623 15.4869 0 Al 5.1623 10.3246 5.1623 Al 0 15.4869 5.1623 P 2.5812 12.9058 2.5812 P 7.7435 18.068 2.5812 P 2.5812 18.068 7.7435 P 7.7435 12.9058 7.7435 Al 0 10.3246 10.3246 Al 5.1623 15.4869 10.3246 Al 5.1623 10.3246 15.4869 Al 0 15.4869 15.4869 P 2.5812 12.9058 12.9058 P 7.7435 18.068 12.9058 P 2.5812 18.068 18.068 P 7.7435 12.9058 18.068 Al 10.3246 0 0 Al 15.4869 5.1623 0 Al 15.4869 0 5.1623 Al 10.3246 5.1623 5.1623 P 12.9058 2.5812 2.5812 P 18.068 7.7435 2.5812 P 12.9058 7.7435 7.7435 P 18.068 2.5812 7.7435 Al 10.3246 0 10.3246 Al 15.4869 5.1623 10.3246 Al 15.4869 0 15.4869 Al 10.3246 5.1623 15.4869 P 12.9058 2.5812 12.9058 P 18.068 7.7435 12.9058 P 12.9058 7.7435 18.068 P 18.068 2.5812 18.068 Al 10.3246 10.3246 0 Al 15.4869 15.4869 0 Al 15.4869 10.3246 5.1623 Al 10.3246 15.4869 5.1623 P 12.9058 12.9058 2.5812 P 18.068 18.068 2.5812 P 12.9058 18.068 7.7435 P 18.068 12.9058 7.7435 Al 10.3246 10.3246 10.3246 Al 15.4869 15.4869 10.3246 Al 15.4869 10.3246 15.4869 Al 10.3246 15.4869 15.4869 P 12.9058 12.9058 12.9058 P 18.068 18.068 12.9058 P 12.9058 18.068 18.068 P 18.068 12.9058 18.068 H 5.1623 5.1623 5.1623