! Pwscf input file created with ciftopw.py ! Compound: Cs2MnSnTe4 &control calculation = 'bands' prefix = 'Cs2MnSnTe4' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 28.3644512290436097 celldm(2) = 0.8943274631070001 celldm(3) = 0.5507910215730144 celldm(4) = 0.1047452005545809 celldm(5) = 0.4571145120884025 celldm(6) = 0.8366347470886722 nat = 16 ntyp = 4 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 Mn 54.9380 Mn.rel-pbe-oncvpsp.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cs 132.9055 Cs.rel-pbe-oncvpsp.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 235 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.00000000 0.02380952 1.0 0.04761905 0.00000000 0.04761905 1.0 0.07142857 0.00000000 0.07142857 1.0 0.09523810 0.00000000 0.09523810 1.0 0.11904762 0.00000000 0.11904762 1.0 0.14285714 0.00000000 0.14285714 1.0 0.16666667 0.00000000 0.16666667 1.0 0.19047619 0.00000000 0.19047619 1.0 0.21428571 0.00000000 0.21428571 1.0 0.23809524 0.00000000 0.23809524 1.0 0.26190476 0.00000000 0.26190476 1.0 0.28571429 0.00000000 0.28571429 1.0 0.30952381 0.00000000 0.30952381 1.0 0.33333333 0.00000000 0.33333333 1.0 0.35714286 0.00000000 0.35714286 1.0 0.38095238 0.00000000 0.38095238 1.0 0.40476190 0.00000000 0.40476190 1.0 0.42857143 0.00000000 0.42857143 1.0 0.45238095 0.00000000 0.45238095 1.0 0.47619048 0.00000000 0.47619048 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.53846154 0.03846154 0.50000000 1.0 0.57692308 0.07692308 0.50000000 1.0 0.61538462 0.11538462 0.50000000 1.0 0.65384615 0.15384615 0.50000000 1.0 0.69230769 0.19230769 0.50000000 1.0 0.73076923 0.23076923 0.50000000 1.0 0.76923077 0.26923077 0.50000000 1.0 0.80769231 0.30769231 0.50000000 1.0 0.84615385 0.34615385 0.50000000 1.0 0.88461538 0.38461538 0.50000000 1.0 0.92307692 0.42307692 0.50000000 1.0 0.96153846 0.46153846 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 0.97619048 0.50000000 0.47619048 1.0 0.95238095 0.50000000 0.45238095 1.0 0.92857143 0.50000000 0.42857143 1.0 0.90476190 0.50000000 0.40476190 1.0 0.88095238 0.50000000 0.38095238 1.0 0.85714286 0.50000000 0.35714286 1.0 0.83333333 0.50000000 0.33333333 1.0 0.80952381 0.50000000 0.30952381 1.0 0.78571429 0.50000000 0.28571429 1.0 0.76190476 0.50000000 0.26190476 1.0 0.73809524 0.50000000 0.23809524 1.0 0.71428571 0.50000000 0.21428571 1.0 0.69047619 0.50000000 0.19047619 1.0 0.66666667 0.50000000 0.16666667 1.0 0.64285714 0.50000000 0.14285714 1.0 0.61904762 0.50000000 0.11904762 1.0 0.59523810 0.50000000 0.09523810 1.0 0.57142857 0.50000000 0.07142857 1.0 0.54761905 0.50000000 0.04761905 1.0 0.52380952 0.50000000 0.02380952 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.42307692 0.42307692 0.00000000 1.0 0.38461538 0.38461538 0.00000000 1.0 0.34615385 0.34615385 0.00000000 1.0 0.30769231 0.30769231 0.00000000 1.0 0.26923077 0.26923077 0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.15384615 0.15384615 0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01061573 0.01061573 1.0 0.00000000 0.02123147 0.02123147 1.0 0.00000000 0.03184720 0.03184720 1.0 0.00000000 0.04246294 0.04246294 1.0 0.00000000 0.05307867 0.05307867 1.0 0.00000000 0.06369441 0.06369441 1.0 0.00000000 0.07431014 0.07431014 1.0 0.00000000 0.08492588 0.08492588 1.0 0.00000000 0.09554161 0.09554161 1.0 0.00000000 0.10615734 0.10615734 1.0 0.00000000 0.11677308 0.11677308 1.0 0.00000000 0.12738881 0.12738881 1.0 0.00000000 0.13800455 0.13800455 1.0 0.00000000 0.14862028 0.14862028 1.0 0.00000000 0.15923602 0.15923602 1.0 0.00000000 0.16985175 0.16985175 1.0 0.00000000 0.18046749 0.18046749 1.0 0.00000000 0.19108322 0.19108322 1.0 0.00000000 0.20169896 0.20169896 1.0 0.00000000 0.21231469 0.21231469 1.0 0.00000000 0.22293042 0.22293042 1.0 0.00000000 0.23354616 0.23354616 1.0 0.00000000 0.24416189 0.24416189 1.0 0.00000000 0.25477763 0.25477763 1.0 0.00000000 0.26539336 0.26539336 1.0 0.00000000 0.27600910 0.27600910 1.0 0.00000000 0.28662483 0.28662483 1.0 0.00000000 0.29724057 0.29724057 1.0 0.00000000 0.30785630 0.30785630 1.0 0.00000000 0.31847203 0.31847203 1.0 0.00000000 0.31847203 0.31847203 1.0 0.02173913 0.31401703 0.33575616 1.0 0.04347826 0.30956203 0.35304029 1.0 0.06521739 0.30510703 0.37032442 1.0 0.08695652 0.30065203 0.38760855 1.0 0.10869565 0.29619703 0.40489268 1.0 0.13043478 0.29174203 0.42217681 1.0 0.15217391 0.28728702 0.43946094 1.0 0.17391304 0.28283202 0.45674507 1.0 0.19565217 0.27837702 0.47402919 1.0 0.21739130 0.27392202 0.49131332 1.0 0.23913043 0.26946702 0.50859745 1.0 0.26086957 0.26501202 0.52588158 1.0 0.28260870 0.26055701 0.54316571 1.0 0.30434783 0.25610201 0.56044984 1.0 0.32608696 0.25164701 0.57773397 1.0 0.34782609 0.24719201 0.59501810 1.0 0.36956522 0.24273701 0.61230223 1.0 0.39130435 0.23828201 0.62958635 1.0 0.41304348 0.23382701 0.64687048 1.0 0.43478261 0.22937200 0.66415461 1.0 0.45652174 0.22491700 0.68143874 1.0 0.47826087 0.22046200 0.69872287 1.0 0.50000000 0.21600700 0.71600700 1.0 0.50000000 0.21600700 0.71600700 1.0 0.50000000 0.20520665 0.70520665 1.0 0.50000000 0.19440630 0.69440630 1.0 0.50000000 0.18360595 0.68360595 1.0 0.50000000 0.17280560 0.67280560 1.0 0.50000000 0.16200525 0.66200525 1.0 0.50000000 0.15120490 0.65120490 1.0 0.50000000 0.14040455 0.64040455 1.0 0.50000000 0.12960420 0.62960420 1.0 0.50000000 0.11880385 0.61880385 1.0 0.50000000 0.10800350 0.60800350 1.0 0.50000000 0.09720315 0.59720315 1.0 0.50000000 0.08640280 0.58640280 1.0 0.50000000 0.07560245 0.57560245 1.0 0.50000000 0.06480210 0.56480210 1.0 0.50000000 0.05400175 0.55400175 1.0 0.50000000 0.04320140 0.54320140 1.0 0.50000000 0.03240105 0.53240105 1.0 0.50000000 0.02160070 0.52160070 1.0 0.50000000 0.01080035 0.51080035 1.0 0.50000000 0.00000000 0.50000000 1.0 1.00000000 0.50000000 0.50000000 1.0 1.00000000 0.51067812 0.51067812 1.0 1.00000000 0.52135623 0.52135623 1.0 1.00000000 0.53203435 0.53203435 1.0 1.00000000 0.54271246 0.54271246 1.0 1.00000000 0.55339058 0.55339058 1.0 1.00000000 0.56406869 0.56406869 1.0 1.00000000 0.57474681 0.57474681 1.0 1.00000000 0.58542492 0.58542492 1.0 1.00000000 0.59610304 0.59610304 1.0 1.00000000 0.60678116 0.60678116 1.0 1.00000000 0.61745927 0.61745927 1.0 1.00000000 0.62813739 0.62813739 1.0 1.00000000 0.63881550 0.63881550 1.0 1.00000000 0.64949362 0.64949362 1.0 1.00000000 0.66017173 0.66017173 1.0 1.00000000 0.67084985 0.67084985 1.0 1.00000000 0.68152797 0.68152797 1.0 0.00000000 0.31847203 0.31847203 1.0 0.03846154 0.35428134 0.31581980 1.0 0.07692308 0.39009064 0.31316757 1.0 0.11538462 0.42589995 0.31051533 1.0 0.15384615 0.46170926 0.30786310 1.0 0.19230769 0.49751856 0.30521087 1.0 0.23076923 0.53332787 0.30255863 1.0 0.26923077 0.56913717 0.29990640 1.0 0.30769231 0.60494648 0.29725417 1.0 0.34615385 0.64075578 0.29460193 1.0 0.38461538 0.67656509 0.29194970 1.0 0.42307692 0.71237439 0.28929747 1.0 0.46153846 0.74818370 0.28664523 1.0 0.50000000 0.78399300 0.28399300 1.0 0.50000000 0.78399300 0.28399300 1.0 0.50000000 0.77347474 0.27347474 1.0 0.50000000 0.76295648 0.26295648 1.0 0.50000000 0.75243822 0.25243822 1.0 0.50000000 0.74191996 0.24191996 1.0 0.50000000 0.73140170 0.23140170 1.0 0.50000000 0.72088345 0.22088345 1.0 0.50000000 0.71036519 0.21036519 1.0 0.50000000 0.69984693 0.19984693 1.0 0.50000000 0.68932867 0.18932867 1.0 0.50000000 0.67881041 0.17881041 1.0 0.50000000 0.66829215 0.16829215 1.0 0.50000000 0.65777389 0.15777389 1.0 0.50000000 0.64725563 0.14725563 1.0 0.50000000 0.63673737 0.13673737 1.0 0.50000000 0.62621911 0.12621911 1.0 0.50000000 0.61570085 0.11570085 1.0 0.50000000 0.60518259 0.10518259 1.0 0.50000000 0.59466433 0.09466433 1.0 0.50000000 0.58414607 0.08414607 1.0 0.50000000 0.57362782 0.07362782 1.0 0.50000000 0.56310956 0.06310956 1.0 0.50000000 0.55259130 0.05259130 1.0 0.50000000 0.54207304 0.04207304 1.0 0.50000000 0.53155478 0.03155478 1.0 0.50000000 0.52103652 0.02103652 1.0 0.50000000 0.51051826 0.01051826 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48076923 0.48076923 0.48076923 1.0 0.46153846 0.46153846 0.46153846 1.0 0.44230769 0.44230769 0.44230769 1.0 0.42307692 0.42307692 0.42307692 1.0 0.40384615 0.40384615 0.40384615 1.0 0.38461538 0.38461538 0.38461538 1.0 0.36538462 0.36538462 0.36538462 1.0 0.34615385 0.34615385 0.34615385 1.0 0.32692308 0.32692308 0.32692308 1.0 0.30769231 0.30769231 0.30769231 1.0 0.28846154 0.28846154 0.28846154 1.0 0.26923077 0.26923077 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0 0.23076923 0.23076923 0.23076923 1.0 0.21153846 0.21153846 0.21153846 1.0 0.19230769 0.19230769 0.19230769 1.0 0.17307692 0.17307692 0.17307692 1.0 0.15384615 0.15384615 0.15384615 1.0 0.13461538 0.13461538 0.13461538 1.0 0.11538462 0.11538462 0.11538462 1.0 0.09615385 0.09615385 0.09615385 1.0 0.07692308 0.07692308 0.07692308 1.0 0.05769231 0.05769231 0.05769231 1.0 0.03846154 0.03846154 0.03846154 1.0 0.01923077 0.01923077 0.01923077 1.0 0.00000000 0.00000000 0.00000000 1.0