&control calculation = 'scf' restart_mode='from_scratch', prefix='Al', tstress = .true. tprnfor = .true. pseudo_dir = '/share/apps/espresso-4.2/pseudo/', outdir='/state/partition1/tmp/' / &SYSTEM ibrav = 8, celldm(1) = 16, celldm(2) = 0.5, celldm(3) = 1.77, nat = 148, ntyp = 3, ecutwfc = 12.D0, occupations = "smearing", smearing = "methfessel-paxton", degauss = 0.05D0, / &ELECTRONS conv_thr = 1.D-6, mixing_beta = 0.3D0, / &IONS bfgs_ndim = 3, / ATOMIC_SPECIES Al 1.00 Al.pz-vbc.UPF H 1.00 H.pz-vbc.UPF C 1.00 C.pz-vbc.UPF ATOMIC_POSITIONS Al 11.039040 5.580000 24.296861 Al 15.088000 5.580000 24.296861 Al 2.940000 5.580000 24.296861 Al 6.988960 5.580000 24.296861 Al 11.039040 5.580000 0.000000 Al 15.088000 5.580000 0.000000 Al 2.940000 5.580000 0.000000 Al 6.988960 5.580000 0.000000 Al 11.039040 5.580000 4.050043 Al 15.088000 5.580000 4.050043 Al 2.940000 5.580000 4.050043 Al 6.988960 5.580000 4.050043 Al 11.039040 5.580000 8.098954 Al 15.088000 5.580000 8.098954 Al 2.940000 5.580000 8.098954 Al 6.988960 5.580000 8.098954 Al 11.039040 5.580000 12.148997 Al 15.088000 5.580000 12.148997 Al 2.940000 5.580000 12.148997 Al 6.988960 5.580000 12.148997 Al 11.039040 5.580000 16.197907 Al 15.088000 5.580000 16.197907 Al 2.940000 5.580000 16.197907 Al 6.988960 5.580000 16.197907 Al 11.039040 5.580000 20.247101 Al 15.088000 5.580000 20.247101 Al 2.940000 5.580000 20.247101 Al 6.988960 5.580000 20.247101 Al 13.063040 3.555040 24.296861 Al 0.915040 3.555040 24.296861 Al 4.964000 3.555040 24.296861 Al 9.013920 3.555040 24.296861 Al 13.063040 3.555040 0.000000 Al 0.915040 3.555040 0.000000 Al 4.964000 3.555040 0.000000 Al 9.013920 3.555040 0.000000 Al 13.063040 3.555040 4.050043 Al 0.915040 3.555040 4.050043 Al 4.964000 3.555040 4.050043 Al 9.013920 3.555040 4.050043 Al 13.063040 3.555040 8.098954 Al 0.915040 3.555040 8.098954 Al 4.964000 3.555040 8.098954 Al 9.013920 3.555040 8.098954 Al 13.063040 3.555040 12.148997 Al 0.915040 3.555040 12.148997 Al 4.964000 3.555040 12.148997 Al 9.013920 3.555040 12.148997 Al 13.063040 3.555040 16.197907 Al 0.915040 3.555040 16.197907 Al 4.964000 3.555040 16.197907 Al 9.013920 3.555040 16.197907 Al 13.063040 3.555040 20.247101 Al 0.915040 3.555040 20.247101 Al 4.964000 3.555040 20.247101 Al 9.013920 3.555040 20.247101 Al 11.039040 3.555040 26.297102 Al 15.088000 3.555040 26.297102 Al 2.940000 3.555040 26.297102 Al 6.988960 3.555040 26.297102 Al 11.039040 3.555040 2.024880 Al 15.088000 3.555040 2.024880 Al 2.940000 3.555040 2.024880 Al 6.988960 3.555040 2.024880 Al 11.039040 3.555040 6.074074 Al 15.088000 3.555040 6.074074 Al 2.940000 3.555040 6.074074 Al 6.988960 3.555040 6.074074 Al 11.039040 3.555040 10.124117 Al 15.088000 3.555040 10.124117 Al 2.940000 3.555040 10.124117 Al 6.988960 3.555040 10.124117 Al 11.039040 3.555040 14.173027 Al 15.088000 3.555040 14.173027 Al 2.940000 3.555040 14.173027 Al 6.988960 3.555040 14.173027 Al 11.039040 3.555040 18.223070 Al 15.088000 3.555040 18.223070 Al 2.940000 3.555040 18.223070 Al 6.988960 3.555040 18.223070 Al 11.039040 3.555040 22.271981 Al 15.088000 3.555040 22.271981 Al 2.940000 3.555040 22.271981 Al 6.988960 3.555040 22.271981 Al 13.063040 5.580000 26.297102 Al 0.915040 5.580000 26.297102 Al 4.964000 5.580000 26.297102 Al 9.013920 5.580000 26.297102 Al 13.063040 5.580000 2.024880 Al 0.915040 5.580000 2.024880 Al 4.964000 5.580000 2.024880 Al 9.013920 5.580000 2.024880 Al 13.063040 5.580000 6.074074 Al 0.915040 5.580000 6.074074 Al 4.964000 5.580000 6.074074 Al 9.013920 5.580000 6.074074 Al 13.063040 5.580000 10.124117 Al 0.915040 5.580000 10.124117 Al 4.964000 5.580000 10.124117 Al 9.013920 5.580000 10.124117 Al 13.063040 5.580000 14.173027 Al 0.915040 5.580000 14.173027 Al 4.964000 5.580000 14.173027 Al 9.013920 5.580000 14.173027 Al 13.063040 5.580000 18.223070 Al 0.915040 5.580000 18.223070 Al 4.964000 5.580000 18.223070 Al 9.013920 5.580000 18.223070 Al 13.063040 5.580000 22.271981 Al 0.915040 5.580000 22.271981 Al 4.964000 5.580000 22.271981 Al 9.013920 5.580000 22.271981 C 5.627040 0.000000 22.367986 C 4.193920 0.000000 22.362888 C 6.326080 0.000000 21.194971 C 5.647040 0.000000 19.929067 C 4.192000 0.000000 19.923970 C 3.504960 0.000000 21.183926 C 6.332000 0.000000 18.720936 C 5.657920 0.000000 17.477122 C 4.200960 0.000000 17.472024 C 3.516960 0.000000 18.709891 C 6.343040 0.000000 16.253131 C 5.667040 0.000000 15.024043 C 4.210080 0.000000 15.018946 C 3.524960 0.000000 16.242086 C 6.351040 0.000000 13.785043 C 5.676000 0.000000 12.572098 C 4.220000 0.000000 12.565867 C 3.535040 0.000000 13.775131 C 6.364000 0.000000 11.311008 C 5.675040 0.000000 10.132046 C 4.240960 0.000000 10.126949 C 3.542080 0.000000 11.299963 H 6.155040 0.000000 23.318971 H 3.660000 0.000000 23.309059 H 7.412960 0.000000 21.196104 H 2.416960 0.000000 21.177979 H 7.420960 0.000000 18.724901 H 2.428000 0.000000 18.705926 H 7.431040 0.000000 16.257096 H 2.436960 0.000000 16.238122 H 7.440000 0.000000 13.789008 H 2.447040 0.000000 13.770883 H 7.451040 0.000000 11.318088 H 6.208960 0.000000 9.185875 H 3.713920 0.000000 9.177096 H 2.455040 0.000000 11.297981 K_POINTS 3 0.125 0.125 0.0 1.0 0.125 0.375 0.0 2.0 0.375 0.375 0.0 1.0