! Pwscf input file created with ciftopw.py ! Compound: Cs2P2Pt &control calculation = 'bands' prefix = 'Cs2P2Pt' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.0558901822155722 celldm(2) = 1.0000000000000002 celldm(3) = 0.7804590117215996 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.6582641303109966 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 433.00000000 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 P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF Pt 195.0840 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 280 0.00000000 0.00000000 0.00000000 1.0 0.01039725 0.01039725 0.00000000 1.0 0.02079449 0.02079449 0.00000000 1.0 0.03119174 0.03119174 0.00000000 1.0 0.04158898 0.04158898 0.00000000 1.0 0.05198623 0.05198623 0.00000000 1.0 0.06238347 0.06238347 0.00000000 1.0 0.07278072 0.07278072 0.00000000 1.0 0.08317796 0.08317796 0.00000000 1.0 0.09357521 0.09357521 0.00000000 1.0 0.10397246 0.10397246 0.00000000 1.0 0.11436970 0.11436970 0.00000000 1.0 0.12476695 0.12476695 0.00000000 1.0 0.13516419 0.13516419 0.00000000 1.0 0.14556144 0.14556144 0.00000000 1.0 0.15595868 0.15595868 0.00000000 1.0 0.16635593 0.16635593 0.00000000 1.0 0.17675317 0.17675317 0.00000000 1.0 0.18715042 0.18715042 0.00000000 1.0 0.19754767 0.19754767 0.00000000 1.0 0.20794491 0.20794491 0.00000000 1.0 0.21834216 0.21834216 0.00000000 1.0 0.22873940 0.22873940 0.00000000 1.0 0.23913665 0.23913665 0.00000000 1.0 0.24953389 0.24953389 0.00000000 1.0 0.25993114 0.25993114 0.00000000 1.0 0.27032838 0.27032838 0.00000000 1.0 0.28072563 0.28072563 0.00000000 1.0 0.29112287 0.29112287 0.00000000 1.0 0.30152012 0.30152012 0.00000000 1.0 0.30152012 0.30152012 0.00000000 1.0 0.27639344 0.31806011 0.00000000 1.0 0.25126677 0.33460010 0.00000000 1.0 0.22614009 0.35114009 0.00000000 1.0 0.20101341 0.36768008 0.00000000 1.0 0.17588674 0.38422007 0.00000000 1.0 0.15076006 0.40076006 0.00000000 1.0 0.12563338 0.41730005 0.00000000 1.0 0.10050671 0.43384004 0.00000000 1.0 0.07538003 0.45038003 0.00000000 1.0 0.05025335 0.46692002 0.00000000 1.0 0.02512668 0.48346001 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01923077 1.0 0.00000000 0.50000000 0.03846154 1.0 0.00000000 0.50000000 0.05769231 1.0 0.00000000 0.50000000 0.07692308 1.0 0.00000000 0.50000000 0.09615385 1.0 0.00000000 0.50000000 0.11538462 1.0 0.00000000 0.50000000 0.13461538 1.0 0.00000000 0.50000000 0.15384615 1.0 0.00000000 0.50000000 0.17307692 1.0 0.00000000 0.50000000 0.19230769 1.0 0.00000000 0.50000000 0.21153846 1.0 0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.28846154 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.32692308 1.0 0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.36538462 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.40384615 1.0 0.00000000 0.50000000 0.42307692 1.0 0.00000000 0.50000000 0.44230769 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.48076923 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02512668 0.48346001 0.50000000 1.0 0.05025335 0.46692002 0.50000000 1.0 0.07538003 0.45038003 0.50000000 1.0 0.10050671 0.43384004 0.50000000 1.0 0.12563338 0.41730005 0.50000000 1.0 0.15076006 0.40076006 0.50000000 1.0 0.17588674 0.38422007 0.50000000 1.0 0.20101341 0.36768008 0.50000000 1.0 0.22614009 0.35114009 0.50000000 1.0 0.25126677 0.33460010 0.50000000 1.0 0.27639344 0.31806011 0.50000000 1.0 0.30152012 0.30152012 0.50000000 1.0 0.30152012 0.30152012 0.50000000 1.0 0.29112287 0.29112287 0.50000000 1.0 0.28072563 0.28072563 0.50000000 1.0 0.27032838 0.27032838 0.50000000 1.0 0.25993114 0.25993114 0.50000000 1.0 0.24953389 0.24953389 0.50000000 1.0 0.23913665 0.23913665 0.50000000 1.0 0.22873940 0.22873940 0.50000000 1.0 0.21834216 0.21834216 0.50000000 1.0 0.20794491 0.20794491 0.50000000 1.0 0.19754767 0.19754767 0.50000000 1.0 0.18715042 0.18715042 0.50000000 1.0 0.17675317 0.17675317 0.50000000 1.0 0.16635593 0.16635593 0.50000000 1.0 0.15595868 0.15595868 0.50000000 1.0 0.14556144 0.14556144 0.50000000 1.0 0.13516419 0.13516419 0.50000000 1.0 0.12476695 0.12476695 0.50000000 1.0 0.11436970 0.11436970 0.50000000 1.0 0.10397246 0.10397246 0.50000000 1.0 0.09357521 0.09357521 0.50000000 1.0 0.08317796 0.08317796 0.50000000 1.0 0.07278072 0.07278072 0.50000000 1.0 0.06238347 0.06238347 0.50000000 1.0 0.05198623 0.05198623 0.50000000 1.0 0.04158898 0.04158898 0.50000000 1.0 0.03119174 0.03119174 0.50000000 1.0 0.02079449 0.02079449 0.50000000 1.0 0.01039725 0.01039725 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.48076923 1.0 0.00000000 -0.00000000 0.46153846 1.0 0.00000000 -0.00000000 0.44230769 1.0 -0.00000000 0.00000000 0.42307692 1.0 0.00000000 -0.00000000 0.40384615 1.0 0.00000000 -0.00000000 0.38461538 1.0 0.00000000 -0.00000000 0.36538462 1.0 -0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.32692308 1.0 0.00000000 0.00000000 0.30769231 1.0 -0.00000000 -0.00000000 0.28846154 1.0 0.00000000 -0.00000000 0.26923077 1.0 -0.00000000 -0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 -0.00000000 0.21153846 1.0 0.00000000 -0.00000000 0.19230769 1.0 0.00000000 -0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.15384615 1.0 -0.00000000 0.00000000 0.13461538 1.0 0.00000000 -0.00000000 0.11538462 1.0 -0.00000000 -0.00000000 0.09615385 1.0 -0.00000000 0.00000000 0.07692308 1.0 0.00000000 -0.00000000 0.05769231 1.0 -0.00000000 0.00000000 0.03846154 1.0 -0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.02272727 0.02272727 0.00000000 1.0 -0.04545455 0.04545455 0.00000000 1.0 -0.06818182 0.06818182 0.00000000 1.0 -0.09090909 0.09090909 0.00000000 1.0 -0.11363636 0.11363636 0.00000000 1.0 -0.13636364 0.13636364 0.00000000 1.0 -0.15909091 0.15909091 0.00000000 1.0 -0.18181818 0.18181818 0.00000000 1.0 -0.20454545 0.20454545 0.00000000 1.0 -0.22727273 0.22727273 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.27272727 0.27272727 0.00000000 1.0 -0.29545455 0.29545455 0.00000000 1.0 -0.31818182 0.31818182 0.00000000 1.0 -0.34090909 0.34090909 0.00000000 1.0 -0.36363636 0.36363636 0.00000000 1.0 -0.38636364 0.38636364 0.00000000 1.0 -0.40909091 0.40909091 0.00000000 1.0 -0.43181818 0.43181818 0.00000000 1.0 -0.45454545 0.45454545 0.00000000 1.0 -0.47727273 0.47727273 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.48955369 0.51044631 0.00000000 1.0 -0.47910738 0.52089262 0.00000000 1.0 -0.46866107 0.53133893 0.00000000 1.0 -0.45821476 0.54178524 0.00000000 1.0 -0.44776845 0.55223155 0.00000000 1.0 -0.43732214 0.56267786 0.00000000 1.0 -0.42687583 0.57312417 0.00000000 1.0 -0.41642952 0.58357048 0.00000000 1.0 -0.40598321 0.59401679 0.00000000 1.0 -0.39553691 0.60446309 0.00000000 1.0 -0.38509060 0.61490940 0.00000000 1.0 -0.37464429 0.62535571 0.00000000 1.0 -0.36419798 0.63580202 0.00000000 1.0 -0.35375167 0.64624833 0.00000000 1.0 -0.34330536 0.65669464 0.00000000 1.0 -0.33285905 0.66714095 0.00000000 1.0 -0.32241274 0.67758726 0.00000000 1.0 -0.31196643 0.68803357 0.00000000 1.0 -0.30152012 0.69847988 0.00000000 1.0 -0.30152012 0.69847988 0.00000000 1.0 -0.30152012 0.69847988 0.01923077 1.0 -0.30152012 0.69847988 0.03846154 1.0 -0.30152012 0.69847988 0.05769231 1.0 -0.30152012 0.69847988 0.07692308 1.0 -0.30152012 0.69847988 0.09615385 1.0 -0.30152012 0.69847988 0.11538462 1.0 -0.30152012 0.69847988 0.13461538 1.0 -0.30152012 0.69847988 0.15384615 1.0 -0.30152012 0.69847988 0.17307692 1.0 -0.30152012 0.69847988 0.19230769 1.0 -0.30152012 0.69847988 0.21153846 1.0 -0.30152012 0.69847988 0.23076923 1.0 -0.30152012 0.69847988 0.25000000 1.0 -0.30152012 0.69847988 0.26923077 1.0 -0.30152012 0.69847988 0.28846154 1.0 -0.30152012 0.69847988 0.30769231 1.0 -0.30152012 0.69847988 0.32692308 1.0 -0.30152012 0.69847988 0.34615385 1.0 -0.30152012 0.69847988 0.36538462 1.0 -0.30152012 0.69847988 0.38461538 1.0 -0.30152012 0.69847988 0.40384615 1.0 -0.30152012 0.69847988 0.42307692 1.0 -0.30152012 0.69847988 0.44230769 1.0 -0.30152012 0.69847988 0.46153846 1.0 -0.30152012 0.69847988 0.48076923 1.0 -0.30152012 0.69847988 0.50000000 1.0 -0.30152012 0.69847988 0.50000000 1.0 -0.31196643 0.68803357 0.50000000 1.0 -0.32241274 0.67758726 0.50000000 1.0 -0.33285905 0.66714095 0.50000000 1.0 -0.34330536 0.65669464 0.50000000 1.0 -0.35375167 0.64624833 0.50000000 1.0 -0.36419798 0.63580202 0.50000000 1.0 -0.37464429 0.62535571 0.50000000 1.0 -0.38509060 0.61490940 0.50000000 1.0 -0.39553691 0.60446309 0.50000000 1.0 -0.40598321 0.59401679 0.50000000 1.0 -0.41642952 0.58357048 0.50000000 1.0 -0.42687583 0.57312417 0.50000000 1.0 -0.43732214 0.56267786 0.50000000 1.0 -0.44776845 0.55223155 0.50000000 1.0 -0.45821476 0.54178524 0.50000000 1.0 -0.46866107 0.53133893 0.50000000 1.0 -0.47910738 0.52089262 0.50000000 1.0 -0.48955369 0.51044631 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48076923 1.0 -0.50000000 0.50000000 0.46153846 1.0 -0.50000000 0.50000000 0.44230769 1.0 -0.50000000 0.50000000 0.42307692 1.0 -0.50000000 0.50000000 0.40384615 1.0 -0.50000000 0.50000000 0.38461538 1.0 -0.50000000 0.50000000 0.36538462 1.0 -0.50000000 0.50000000 0.34615385 1.0 -0.50000000 0.50000000 0.32692308 1.0 -0.50000000 0.50000000 0.30769231 1.0 -0.50000000 0.50000000 0.28846154 1.0 -0.50000000 0.50000000 0.26923077 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23076923 1.0 -0.50000000 0.50000000 0.21153846 1.0 -0.50000000 0.50000000 0.19230769 1.0 -0.50000000 0.50000000 0.17307692 1.0 -0.50000000 0.50000000 0.15384615 1.0 -0.50000000 0.50000000 0.13461538 1.0 -0.50000000 0.50000000 0.11538462 1.0 -0.50000000 0.50000000 0.09615385 1.0 -0.50000000 0.50000000 0.07692308 1.0 -0.50000000 0.50000000 0.05769231 1.0 -0.50000000 0.50000000 0.03846154 1.0 -0.50000000 0.50000000 0.01923077 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 -0.02272727 0.02272727 0.50000000 1.0 -0.04545455 0.04545455 0.50000000 1.0 -0.06818182 0.06818182 0.50000000 1.0 -0.09090909 0.09090909 0.50000000 1.0 -0.11363636 0.11363636 0.50000000 1.0 -0.13636364 0.13636364 0.50000000 1.0 -0.15909091 0.15909091 0.50000000 1.0 -0.18181818 0.18181818 0.50000000 1.0 -0.20454545 0.20454545 0.50000000 1.0 -0.22727273 0.22727273 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.27272727 0.27272727 0.50000000 1.0 -0.29545455 0.29545455 0.50000000 1.0 -0.31818182 0.31818182 0.50000000 1.0 -0.34090909 0.34090909 0.50000000 1.0 -0.36363636 0.36363636 0.50000000 1.0 -0.38636364 0.38636364 0.50000000 1.0 -0.40909091 0.40909091 0.50000000 1.0 -0.43181818 0.43181818 0.50000000 1.0 -0.45454545 0.45454545 0.50000000 1.0 -0.47727273 0.47727273 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0