! Pwscf input file created with ciftopw.py ! Compound: Cs2SnSe3 &control calculation = 'bands' prefix = 'Cs2SnSe3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.5252445246775714 celldm(2) = 1.0000000000000000 celldm(3) = 1.2910306409555499 celldm(4) = 0.4655626835792310 celldm(5) = 0.4655626835792310 celldm(6) = 0.5864152618403542 nat = 12 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 Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Se 78.9600 Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 211 0.00000000 0.00000000 0.00000000 1.0 0.01923077 0.01923077 -0.00000000 1.0 0.03846154 0.03846154 -0.00000000 1.0 0.05769231 0.05769231 0.00000000 1.0 0.07692308 0.07692308 -0.00000000 1.0 0.09615385 0.09615385 -0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.13461538 0.13461538 -0.00000000 1.0 0.15384615 0.15384615 -0.00000000 1.0 0.17307692 0.17307692 -0.00000000 1.0 0.19230769 0.19230769 -0.00000000 1.0 0.21153846 0.21153846 -0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.25000000 0.25000000 -0.00000000 1.0 0.26923077 0.26923077 -0.00000000 1.0 0.28846154 0.28846154 -0.00000000 1.0 0.30769231 0.30769231 -0.00000000 1.0 0.32692308 0.32692308 -0.00000000 1.0 0.34615385 0.34615385 -0.00000000 1.0 0.36538462 0.36538462 0.00000000 1.0 0.38461538 0.38461538 -0.00000000 1.0 0.40384615 0.40384615 -0.00000000 1.0 0.42307692 0.42307692 -0.00000000 1.0 0.44230769 0.44230769 0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.48076923 0.48076923 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51202037 0.51202037 0.03333315 1.0 0.52404075 0.52404075 0.06666630 1.0 0.53606112 0.53606112 0.09999945 1.0 0.54808149 0.54808149 0.13333259 1.0 0.56010187 0.56010187 0.16666574 1.0 0.56010187 0.56010187 0.16666574 1.0 0.55580888 0.55580888 0.19047533 1.0 0.55151589 0.55151589 0.21428492 1.0 0.54722289 0.54722289 0.23809451 1.0 0.54292990 0.54292990 0.26190410 1.0 0.53863691 0.53863691 0.28571369 1.0 0.53434392 0.53434392 0.30952328 1.0 0.53005093 0.53005093 0.33333287 1.0 0.52575794 0.52575794 0.35714246 1.0 0.52146495 0.52146495 0.38095205 1.0 0.51717196 0.51717196 0.40476164 1.0 0.51287897 0.51287897 0.42857123 1.0 0.50858598 0.50858598 0.45238082 1.0 0.50429299 0.50429299 0.47619041 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.51184205 0.48815795 0.50000000 1.0 0.52368410 0.47631590 0.50000000 1.0 0.53552615 0.46447385 0.50000000 1.0 0.54736821 0.45263179 0.50000000 1.0 0.55921026 0.44078974 0.50000000 1.0 0.57105231 0.42894769 0.50000000 1.0 0.58289436 0.41710564 0.50000000 1.0 0.59473641 0.40526359 0.50000000 1.0 0.60657846 0.39342154 0.50000000 1.0 0.61842052 0.38157948 0.50000000 1.0 0.63026257 0.36973743 0.50000000 1.0 0.64210462 0.35789538 0.50000000 1.0 0.65394667 0.34605333 0.50000000 1.0 0.66578872 0.33421128 0.50000000 1.0 0.67763077 0.32236923 0.50000000 1.0 0.68947282 0.31052718 0.50000000 1.0 0.70131488 0.29868512 0.50000000 1.0 0.71315693 0.28684307 0.50000000 1.0 0.72499898 0.27500102 0.50000000 1.0 0.27500102 -0.27500102 0.50000000 1.0 0.26354264 -0.26354264 0.50000000 1.0 0.25208427 -0.25208427 0.50000000 1.0 0.24062589 -0.24062589 0.50000000 1.0 0.22916752 -0.22916752 0.50000000 1.0 0.21770914 -0.21770914 0.50000000 1.0 0.20625077 -0.20625077 0.50000000 1.0 0.19479239 -0.19479239 0.50000000 1.0 0.18333401 -0.18333401 0.50000000 1.0 0.17187564 -0.17187564 0.50000000 1.0 0.16041726 -0.16041726 0.50000000 1.0 0.14895889 -0.14895889 0.50000000 1.0 0.13750051 -0.13750051 0.50000000 1.0 0.12604213 -0.12604213 0.50000000 1.0 0.11458376 -0.11458376 0.50000000 1.0 0.10312538 -0.10312538 0.50000000 1.0 0.09166701 -0.09166701 0.50000000 1.0 0.08020863 -0.08020863 0.50000000 1.0 0.06875026 -0.06875026 0.50000000 1.0 0.05729188 -0.05729188 0.50000000 1.0 0.04583350 -0.04583350 0.50000000 1.0 0.03437513 -0.03437513 0.50000000 1.0 0.02291675 -0.02291675 0.50000000 1.0 0.01145838 -0.01145838 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02315253 0.02315253 0.51754391 1.0 0.04630507 0.04630507 0.53508782 1.0 0.06945760 0.06945760 0.55263172 1.0 0.09261013 0.09261013 0.57017563 1.0 0.11576267 0.11576267 0.58771954 1.0 0.13891520 0.13891520 0.60526345 1.0 0.16206773 0.16206773 0.62280736 1.0 0.18522027 0.18522027 0.64035127 1.0 0.20837280 0.20837280 0.65789517 1.0 0.23152533 0.23152533 0.67543908 1.0 0.25467787 0.25467787 0.69298299 1.0 0.27783040 0.27783040 0.71052690 1.0 0.30098293 0.30098293 0.72807081 1.0 0.32413547 0.32413547 0.74561472 1.0 0.34728800 0.34728800 0.76315862 1.0 0.37044053 0.37044053 0.78070253 1.0 0.39359307 0.39359307 0.79824644 1.0 0.41674560 0.41674560 0.81579035 1.0 0.43989813 0.43989813 0.83333426 1.0 0.50000000 0.50000000 -0.00000000 1.0 0.51145127 0.48854873 -0.00000000 1.0 0.52290255 0.47709745 -0.00000000 1.0 0.53435382 0.46564618 -0.00000000 1.0 0.54580510 0.45419490 -0.00000000 1.0 0.55725637 0.44274363 -0.00000000 1.0 0.56870764 0.43129236 -0.00000000 1.0 0.58015892 0.41984108 -0.00000000 1.0 0.59161019 0.40838981 0.00000000 1.0 0.60306147 0.39693853 0.00000000 1.0 0.61451274 0.38548726 0.00000000 1.0 0.62596401 0.37403599 0.00000000 1.0 0.63741529 0.36258471 0.00000000 1.0 0.64886656 0.35113344 0.00000000 1.0 0.66031784 0.33968216 0.00000000 1.0 0.33968216 -0.33968216 -0.00000000 1.0 0.32796899 -0.32796899 -0.00000000 1.0 0.31625581 -0.31625581 -0.00000000 1.0 0.30454263 -0.30454263 -0.00000000 1.0 0.29282945 -0.29282945 -0.00000000 1.0 0.28111627 -0.28111627 -0.00000000 1.0 0.26940310 -0.26940310 -0.00000000 1.0 0.25768992 -0.25768992 -0.00000000 1.0 0.24597674 -0.24597674 -0.00000000 1.0 0.23426356 -0.23426356 -0.00000000 1.0 0.22255038 -0.22255038 -0.00000000 1.0 0.21083721 -0.21083721 -0.00000000 1.0 0.19912403 -0.19912403 -0.00000000 1.0 0.18741085 -0.18741085 -0.00000000 1.0 0.17569767 -0.17569767 -0.00000000 1.0 0.16398449 -0.16398449 -0.00000000 1.0 0.15227131 -0.15227131 -0.00000000 1.0 0.14055814 -0.14055814 -0.00000000 1.0 0.12884496 -0.12884496 -0.00000000 1.0 0.11713178 -0.11713178 -0.00000000 1.0 0.10541860 -0.10541860 -0.00000000 1.0 0.09370542 -0.09370542 -0.00000000 1.0 0.08199225 -0.08199225 -0.00000000 1.0 0.07027907 -0.07027907 -0.00000000 1.0 0.05856589 -0.05856589 -0.00000000 1.0 0.04685271 -0.04685271 -0.00000000 1.0 0.03513953 -0.03513953 -0.00000000 1.0 0.02342636 -0.02342636 -0.00000000 1.0 0.01171318 -0.01171318 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 -0.00000000 -0.00000000 1.0 0.04000000 -0.00000000 -0.00000000 1.0 0.06000000 0.00000000 0.00000000 1.0 0.08000000 -0.00000000 -0.00000000 1.0 0.10000000 -0.00000000 0.00000000 1.0 0.12000000 0.00000000 0.00000000 1.0 0.14000000 0.00000000 0.00000000 1.0 0.16000000 -0.00000000 -0.00000000 1.0 0.18000000 0.00000000 0.00000000 1.0 0.20000000 -0.00000000 0.00000000 1.0 0.22000000 0.00000000 0.00000000 1.0 0.24000000 0.00000000 0.00000000 1.0 0.26000000 0.00000000 0.00000000 1.0 0.28000000 0.00000000 0.00000000 1.0 0.30000000 -0.00000000 -0.00000000 1.0 0.32000000 -0.00000000 -0.00000000 1.0 0.34000000 0.00000000 0.00000000 1.0 0.36000000 0.00000000 0.00000000 1.0 0.38000000 -0.00000000 -0.00000000 1.0 0.40000000 -0.00000000 0.00000000 1.0 0.42000000 0.00000000 -0.00000000 1.0 0.44000000 0.00000000 0.00000000 1.0 0.46000000 -0.00000000 0.00000000 1.0 0.48000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48076923 -0.00000000 0.48076923 1.0 0.46153846 -0.00000000 0.46153846 1.0 0.44230769 -0.00000000 0.44230769 1.0 0.42307692 0.00000000 0.42307692 1.0 0.40384615 0.00000000 0.40384615 1.0 0.38461538 0.00000000 0.38461538 1.0 0.36538462 0.00000000 0.36538462 1.0 0.34615385 0.00000000 0.34615385 1.0 0.32692308 -0.00000000 0.32692308 1.0 0.30769231 0.00000000 0.30769231 1.0 0.28846154 0.00000000 0.28846154 1.0 0.26923077 0.00000000 0.26923077 1.0 0.25000000 0.00000000 0.25000000 1.0 0.23076923 0.00000000 0.23076923 1.0 0.21153846 0.00000000 0.21153846 1.0 0.19230769 0.00000000 0.19230769 1.0 0.17307692 0.00000000 0.17307692 1.0 0.15384615 -0.00000000 0.15384615 1.0 0.13461538 0.00000000 0.13461538 1.0 0.11538462 -0.00000000 0.11538462 1.0 0.09615385 0.00000000 0.09615385 1.0 0.07692308 0.00000000 0.07692308 1.0 0.05769231 0.00000000 0.05769231 1.0 0.03846154 -0.00000000 0.03846154 1.0 0.01923077 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0