! Pwscf input file created with ciftopw.py ! Compound: CsGaS3 &control calculation = 'bands' prefix = 'CsGaS3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 23.6253543144780025 celldm(2) = 0.5127979523276275 celldm(3) = 0.6045432730763077 celldm(4) = 0.3048642990280105 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 320.00000000 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 S 32.0650 S.rel-pbe-n-rrkjus_psl.1.0.0.UPF Ga 69.7230 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 186 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02272727 1.0 0.00000000 0.00000000 0.04545455 1.0 0.00000000 0.00000000 0.06818182 1.0 0.00000000 0.00000000 0.09090909 1.0 0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.13636364 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.20454545 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.31818182 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.40909091 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01946119 0.50699451 1.0 0.00000000 0.03892238 0.51398901 1.0 0.00000000 0.05838357 0.52098352 1.0 0.00000000 0.07784476 0.52797803 1.0 0.00000000 0.09730596 0.53497253 1.0 0.00000000 0.11676715 0.54196704 1.0 0.00000000 0.13622834 0.54896155 1.0 0.00000000 0.15568953 0.55595605 1.0 0.00000000 0.17515072 0.56295056 1.0 0.00000000 0.19461191 0.56994507 1.0 0.00000000 0.21407310 0.57693957 1.0 0.00000000 0.23353429 0.58393408 1.0 0.00000000 0.25299548 0.59092859 1.0 0.00000000 0.27245667 0.59792310 1.0 0.00000000 0.29191787 0.60491760 1.0 0.00000000 0.31137906 0.61191211 1.0 0.00000000 0.33084025 0.61890662 1.0 0.00000000 0.35030144 0.62590112 1.0 0.00000000 0.36976263 0.63289563 1.0 0.00000000 0.38922382 0.63989014 1.0 0.00000000 0.40868501 0.64688464 1.0 0.00000000 0.40868501 0.64688464 1.0 0.00000000 0.41781651 0.63219618 1.0 0.00000000 0.42694801 0.61750771 1.0 0.00000000 0.43607951 0.60281925 1.0 0.00000000 0.44521101 0.58813079 1.0 0.00000000 0.45434251 0.57344232 1.0 0.00000000 0.46347400 0.55875386 1.0 0.00000000 0.47260550 0.54406539 1.0 0.00000000 0.48173700 0.52937693 1.0 0.00000000 0.49086850 0.51468846 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50913150 0.48531154 1.0 0.50000000 0.51826300 0.47062307 1.0 0.50000000 0.52739450 0.45593461 1.0 0.50000000 0.53652600 0.44124614 1.0 0.50000000 0.54565749 0.42655768 1.0 0.50000000 0.55478899 0.41186921 1.0 0.50000000 0.56392049 0.39718075 1.0 0.50000000 0.57305199 0.38249229 1.0 0.50000000 0.58218349 0.36780382 1.0 0.50000000 0.59131499 0.35311536 1.0 0.50000000 0.59131499 0.35311536 1.0 0.50000000 0.58522732 0.32957433 1.0 0.50000000 0.57913966 0.30603331 1.0 0.50000000 0.57305199 0.28249229 1.0 0.50000000 0.56696432 0.25895126 1.0 0.50000000 0.56087666 0.23541024 1.0 0.50000000 0.55478899 0.21186921 1.0 0.50000000 0.54870133 0.18832819 1.0 0.50000000 0.54261366 0.16478717 1.0 0.50000000 0.53652600 0.14124614 1.0 0.50000000 0.53043833 0.11770512 1.0 0.50000000 0.52435066 0.09416410 1.0 0.50000000 0.51826300 0.07062307 1.0 0.50000000 0.51217533 0.04708205 1.0 0.50000000 0.50608767 0.02354102 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50608767 0.02354102 1.0 0.00000000 0.51217533 0.04708205 1.0 0.00000000 0.51826300 0.07062307 1.0 0.00000000 0.52435066 0.09416410 1.0 0.00000000 0.53043833 0.11770512 1.0 0.00000000 0.53652600 0.14124614 1.0 0.00000000 0.54261366 0.16478717 1.0 0.00000000 0.54870133 0.18832819 1.0 0.00000000 0.55478899 0.21186921 1.0 0.00000000 0.56087666 0.23541024 1.0 0.00000000 0.56696432 0.25895126 1.0 0.00000000 0.57305199 0.28249229 1.0 0.00000000 0.57913966 0.30603331 1.0 0.00000000 0.58522732 0.32957433 1.0 0.00000000 0.59131499 0.35311536 1.0 0.50000000 0.40868501 0.64688464 1.0 0.50000000 0.38922382 0.63989014 1.0 0.50000000 0.36976263 0.63289563 1.0 0.50000000 0.35030144 0.62590112 1.0 0.50000000 0.33084025 0.61890662 1.0 0.50000000 0.31137906 0.61191211 1.0 0.50000000 0.29191787 0.60491760 1.0 0.50000000 0.27245667 0.59792310 1.0 0.50000000 0.25299548 0.59092859 1.0 0.50000000 0.23353429 0.58393408 1.0 0.50000000 0.21407310 0.57693957 1.0 0.50000000 0.19461191 0.56994507 1.0 0.50000000 0.17515072 0.56295056 1.0 0.50000000 0.15568953 0.55595605 1.0 0.50000000 0.13622834 0.54896155 1.0 0.50000000 0.11676715 0.54196704 1.0 0.50000000 0.09730596 0.53497253 1.0 0.50000000 0.07784476 0.52797803 1.0 0.50000000 0.05838357 0.52098352 1.0 0.50000000 0.03892238 0.51398901 1.0 0.50000000 0.01946119 0.50699451 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47727273 1.0 0.50000000 0.00000000 0.45454545 1.0 0.50000000 0.00000000 0.43181818 1.0 0.50000000 0.00000000 0.40909091 1.0 0.50000000 0.00000000 0.38636364 1.0 0.50000000 0.00000000 0.36363636 1.0 0.50000000 0.00000000 0.34090909 1.0 0.50000000 0.00000000 0.31818182 1.0 0.50000000 0.00000000 0.29545455 1.0 0.50000000 0.00000000 0.27272727 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.22727273 1.0 0.50000000 0.00000000 0.20454545 1.0 0.50000000 0.00000000 0.18181818 1.0 0.50000000 0.00000000 0.15909091 1.0 0.50000000 0.00000000 0.13636364 1.0 0.50000000 0.00000000 0.11363636 1.0 0.50000000 0.00000000 0.09090909 1.0 0.50000000 0.00000000 0.06818182 1.0 0.50000000 0.00000000 0.04545455 1.0 0.50000000 0.00000000 0.02272727 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.07692308 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.15384615 0.00000000 0.50000000 1.0 0.19230769 0.00000000 0.50000000 1.0 0.23076923 0.00000000 0.50000000 1.0 0.26923077 0.00000000 0.50000000 1.0 0.30769231 0.00000000 0.50000000 1.0 0.34615385 0.00000000 0.50000000 1.0 0.38461538 0.00000000 0.50000000 1.0 0.42307692 0.00000000 0.50000000 1.0 0.46153846 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0