! Pwscf input file created with ciftopw.py ! Compound: CsHCO2 &control calculation = 'bands' prefix = 'CsHCO2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.0589684460681994 celldm(2) = 1.6500688389169345 celldm(3) = 1.9887980307897701 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 4 ecutwfc = 80.00000000 ecutrho = 327.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF H 1.0079 H.rel-pbe-rrkjus_psl.1.0.0.UPF C 12.0107 C.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 292 0.00000000 0.00000000 0.00000000 1.0 0.01515152 0.00000000 0.00000000 1.0 0.03030303 0.00000000 0.00000000 1.0 0.04545455 0.00000000 0.00000000 1.0 0.06060606 0.00000000 0.00000000 1.0 0.07575758 0.00000000 0.00000000 1.0 0.09090909 0.00000000 0.00000000 1.0 0.10606061 0.00000000 0.00000000 1.0 0.12121212 0.00000000 0.00000000 1.0 0.13636364 0.00000000 0.00000000 1.0 0.15151515 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.18181818 0.00000000 0.00000000 1.0 0.19696970 0.00000000 0.00000000 1.0 0.21212121 0.00000000 0.00000000 1.0 0.22727273 0.00000000 0.00000000 1.0 0.24242424 0.00000000 0.00000000 1.0 0.25757576 0.00000000 0.00000000 1.0 0.27272727 0.00000000 0.00000000 1.0 0.28787879 0.00000000 0.00000000 1.0 0.30303030 0.00000000 0.00000000 1.0 0.31818182 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34848485 0.00000000 0.00000000 1.0 0.36363636 0.00000000 0.00000000 1.0 0.37878788 0.00000000 0.00000000 1.0 0.39393939 0.00000000 0.00000000 1.0 0.40909091 0.00000000 0.00000000 1.0 0.42424242 0.00000000 0.00000000 1.0 0.43939394 0.00000000 0.00000000 1.0 0.45454545 0.00000000 0.00000000 1.0 0.46969697 0.00000000 0.00000000 1.0 0.48484848 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02500000 0.00000000 1.0 0.50000000 0.05000000 0.00000000 1.0 0.50000000 0.07500000 0.00000000 1.0 0.50000000 0.10000000 0.00000000 1.0 0.50000000 0.12500000 0.00000000 1.0 0.50000000 0.15000000 0.00000000 1.0 0.50000000 0.17500000 0.00000000 1.0 0.50000000 0.20000000 0.00000000 1.0 0.50000000 0.22500000 0.00000000 1.0 0.50000000 0.25000000 0.00000000 1.0 0.50000000 0.27500000 0.00000000 1.0 0.50000000 0.30000000 0.00000000 1.0 0.50000000 0.32500000 0.00000000 1.0 0.50000000 0.35000000 0.00000000 1.0 0.50000000 0.37500000 0.00000000 1.0 0.50000000 0.40000000 0.00000000 1.0 0.50000000 0.42500000 0.00000000 1.0 0.50000000 0.45000000 0.00000000 1.0 0.50000000 0.47500000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48484848 0.50000000 0.00000000 1.0 0.46969697 0.50000000 0.00000000 1.0 0.45454545 0.50000000 0.00000000 1.0 0.43939394 0.50000000 0.00000000 1.0 0.42424242 0.50000000 0.00000000 1.0 0.40909091 0.50000000 0.00000000 1.0 0.39393939 0.50000000 0.00000000 1.0 0.37878788 0.50000000 0.00000000 1.0 0.36363636 0.50000000 0.00000000 1.0 0.34848485 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.31818182 0.50000000 0.00000000 1.0 0.30303030 0.50000000 0.00000000 1.0 0.28787879 0.50000000 0.00000000 1.0 0.27272727 0.50000000 0.00000000 1.0 0.25757576 0.50000000 0.00000000 1.0 0.24242424 0.50000000 0.00000000 1.0 0.22727273 0.50000000 0.00000000 1.0 0.21212121 0.50000000 0.00000000 1.0 0.19696970 0.50000000 0.00000000 1.0 0.18181818 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15151515 0.50000000 0.00000000 1.0 0.13636364 0.50000000 0.00000000 1.0 0.12121212 0.50000000 0.00000000 1.0 0.10606061 0.50000000 0.00000000 1.0 0.09090909 0.50000000 0.00000000 1.0 0.07575758 0.50000000 0.00000000 1.0 0.06060606 0.50000000 0.00000000 1.0 0.04545455 0.50000000 0.00000000 1.0 0.03030303 0.50000000 0.00000000 1.0 0.01515152 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47500000 0.00000000 1.0 0.00000000 0.45000000 0.00000000 1.0 0.00000000 0.42500000 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.35000000 0.00000000 1.0 0.00000000 0.32500000 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.27500000 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.22500000 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.17500000 0.00000000 1.0 0.00000000 0.15000000 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.07500000 0.00000000 1.0 0.00000000 0.05000000 0.00000000 1.0 0.00000000 0.02500000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 -0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 -0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 -0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01515152 0.00000000 0.50000000 1.0 0.03030303 -0.00000000 0.50000000 1.0 0.04545455 0.00000000 0.50000000 1.0 0.06060606 0.00000000 0.50000000 1.0 0.07575758 0.00000000 0.50000000 1.0 0.09090909 0.00000000 0.50000000 1.0 0.10606061 0.00000000 0.50000000 1.0 0.12121212 0.00000000 0.50000000 1.0 0.13636364 -0.00000000 0.50000000 1.0 0.15151515 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.18181818 0.00000000 0.50000000 1.0 0.19696970 -0.00000000 0.50000000 1.0 0.21212121 0.00000000 0.50000000 1.0 0.22727273 0.00000000 0.50000000 1.0 0.24242424 0.00000000 0.50000000 1.0 0.25757576 0.00000000 0.50000000 1.0 0.27272727 0.00000000 0.50000000 1.0 0.28787879 0.00000000 0.50000000 1.0 0.30303030 0.00000000 0.50000000 1.0 0.31818182 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34848485 0.00000000 0.50000000 1.0 0.36363636 0.00000000 0.50000000 1.0 0.37878788 0.00000000 0.50000000 1.0 0.39393939 0.00000000 0.50000000 1.0 0.40909091 0.00000000 0.50000000 1.0 0.42424242 0.00000000 0.50000000 1.0 0.43939394 0.00000000 0.50000000 1.0 0.45454545 0.00000000 0.50000000 1.0 0.46969697 0.00000000 0.50000000 1.0 0.48484848 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02500000 0.50000000 1.0 0.50000000 0.05000000 0.50000000 1.0 0.50000000 0.07500000 0.50000000 1.0 0.50000000 0.10000000 0.50000000 1.0 0.50000000 0.12500000 0.50000000 1.0 0.50000000 0.15000000 0.50000000 1.0 0.50000000 0.17500000 0.50000000 1.0 0.50000000 0.20000000 0.50000000 1.0 0.50000000 0.22500000 0.50000000 1.0 0.50000000 0.25000000 0.50000000 1.0 0.50000000 0.27500000 0.50000000 1.0 0.50000000 0.30000000 0.50000000 1.0 0.50000000 0.32500000 0.50000000 1.0 0.50000000 0.35000000 0.50000000 1.0 0.50000000 0.37500000 0.50000000 1.0 0.50000000 0.40000000 0.50000000 1.0 0.50000000 0.42500000 0.50000000 1.0 0.50000000 0.45000000 0.50000000 1.0 0.50000000 0.47500000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48484848 0.50000000 0.50000000 1.0 0.46969697 0.50000000 0.50000000 1.0 0.45454545 0.50000000 0.50000000 1.0 0.43939394 0.50000000 0.50000000 1.0 0.42424242 0.50000000 0.50000000 1.0 0.40909091 0.50000000 0.50000000 1.0 0.39393939 0.50000000 0.50000000 1.0 0.37878788 0.50000000 0.50000000 1.0 0.36363636 0.50000000 0.50000000 1.0 0.34848485 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.31818182 0.50000000 0.50000000 1.0 0.30303030 0.50000000 0.50000000 1.0 0.28787879 0.50000000 0.50000000 1.0 0.27272727 0.50000000 0.50000000 1.0 0.25757576 0.50000000 0.50000000 1.0 0.24242424 0.50000000 0.50000000 1.0 0.22727273 0.50000000 0.50000000 1.0 0.21212121 0.50000000 0.50000000 1.0 0.19696970 0.50000000 0.50000000 1.0 0.18181818 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15151515 0.50000000 0.50000000 1.0 0.13636364 0.50000000 0.50000000 1.0 0.12121212 0.50000000 0.50000000 1.0 0.10606061 0.50000000 0.50000000 1.0 0.09090909 0.50000000 0.50000000 1.0 0.07575758 0.50000000 0.50000000 1.0 0.06060606 0.50000000 0.50000000 1.0 0.04545455 0.50000000 0.50000000 1.0 0.03030303 0.50000000 0.50000000 1.0 0.01515152 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47500000 0.50000000 1.0 0.00000000 0.45000000 0.50000000 1.0 0.00000000 0.42500000 0.50000000 1.0 0.00000000 0.40000000 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.35000000 0.50000000 1.0 0.00000000 0.32500000 0.50000000 1.0 0.00000000 0.30000000 0.50000000 1.0 0.00000000 0.27500000 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.22500000 0.50000000 1.0 0.00000000 0.20000000 0.50000000 1.0 0.00000000 0.17500000 0.50000000 1.0 0.00000000 0.15000000 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.10000000 0.50000000 1.0 0.00000000 0.07500000 0.50000000 1.0 0.00000000 0.05000000 0.50000000 1.0 0.00000000 0.02500000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02941176 1.0 0.00000000 0.50000000 0.05882353 1.0 -0.00000000 0.50000000 0.08823529 1.0 0.00000000 0.50000000 0.11764706 1.0 0.00000000 0.50000000 0.14705882 1.0 -0.00000000 0.50000000 0.17647059 1.0 0.00000000 0.50000000 0.20588235 1.0 0.00000000 0.50000000 0.23529412 1.0 0.00000000 0.50000000 0.26470588 1.0 0.00000000 0.50000000 0.29411765 1.0 0.00000000 0.50000000 0.32352941 1.0 -0.00000000 0.50000000 0.35294118 1.0 0.00000000 0.50000000 0.38235294 1.0 0.00000000 0.50000000 0.41176471 1.0 0.00000000 0.50000000 0.44117647 1.0 0.00000000 0.50000000 0.47058824 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 -0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 -0.00000000 0.26470588 1.0 0.50000000 -0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02941176 1.0 0.50000000 0.50000000 0.05882353 1.0 0.50000000 0.50000000 0.08823529 1.0 0.50000000 0.50000000 0.11764706 1.0 0.50000000 0.50000000 0.14705882 1.0 0.50000000 0.50000000 0.17647059 1.0 0.50000000 0.50000000 0.20588235 1.0 0.50000000 0.50000000 0.23529412 1.0 0.50000000 0.50000000 0.26470588 1.0 0.50000000 0.50000000 0.29411765 1.0 0.50000000 0.50000000 0.32352941 1.0 0.50000000 0.50000000 0.35294118 1.0 0.50000000 0.50000000 0.38235294 1.0 0.50000000 0.50000000 0.41176471 1.0 0.50000000 0.50000000 0.44117647 1.0 0.50000000 0.50000000 0.47058824 1.0 0.50000000 0.50000000 0.50000000 1.0