&control calculation= 'nscf' prefix='GaAs' pseudo_dir= './' outdir= './output' / &system ibrav= 2 celldm(1)= 10.8689789 nat= 2 ntyp= 2 ecutwfc= 50.0 nbnd= 60 / &electrons diagonalization= 'david' mixing_mode= 'plain' mixing_beta= 0.7 conv_thr= 1.0d-8 diago_full_acc= .true. / ATOMIC_SPECIES Ga 69.723 Ga.pbe-dn-rrkjus_psl.1.0.0.UPF As 74.922 As.pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS alat Ga 0.00 0.00 0.00 As 0.25 0.25 0.25 K_POINTS crystal 218 -0.341816 0.072022 0.340505 0.00925926 -0.044489 -0.443917 0.168893 0.00925926 0.001199 -0.023875 -0.207517 0.00925926 -0.274387 -0.168859 -0.480587 0.00925926 -0.388472 -0.476933 0.029929 0.00925926 -0.260843 -0.249179 0.464027 0.00925926 -0.492378 -0.064976 0.296953 0.00925926 0.332004 0.125221 0.006299 0.00925926 0.299480 -0.437900 -0.314060 0.00925926 -0.408811 -0.163379 0.274651 0.00925926 -0.238387 0.054711 -0.455895 0.00925926 0.477380 0.323470 0.086840 0.00925926 0.262089 0.232287 0.239968 0.00925926 -0.095380 -0.054392 0.232303 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