&CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , wf_collect = .false. , outdir = '/home/jyhuang/WS_QE/scratch/' , wfcdir = '/home/jyhuang/WS_QE/scratch/' , pseudo_dir = '/home/jyhuang/WS_QE/pseudo/', prefix = 'al001' , wf_collect = .false. , lkpoint_dir = .false. , tprnfor = .true. , / &SYSTEM nosym = .TRUE., ibrav = 6, celldm(1) = 5.3033D0, celldm(3) = 7.D0, nat = 5, ntyp = 1, ecutwfc = 20. , occupations = "smearing", smearing = "m-p", degauss = 0.05D0, / &ELECTRONS conv_thr = 1.d-8 , mixing_mode = 'local-TF' , mixing_beta = 0.5 , / ATOMIC_SPECIES Al 1.00000 Al.vbc.UPF ATOMIC_POSITIONS alat Al 0.000000000 0.000000000 2.828426000 Al 0.500000000 0.500000000 2.121320000 Al 0.000000000 0.000000000 1.414213000 Al 0.500000000 0.500000000 0.707107000 Al 0.000000000 0.000000000 0.000000000 K_POINTS 3 0.125000000 0.125000000 0.000000000 1.000000000 0.125000000 0.375000000 0.000000000 2.000000000 0.375000000 0.375000000 0.000000000 1.000000000