! Pwscf input file created with pymatgen.py ! Compound: CdSnSb2 &control calculation = 'bands' prefix = 'CdSnSb2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.8459169084185643 celldm(2) = 1.0000000000000000 celldm(3) = 1.0000000000000000 celldm(4) = -0.6599290105925769 celldm(5) = -0.6599290105925769 celldm(6) = 0.3198580211851543 nat = 8 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 639.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-08 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Cd 112.4110 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF Sn 118.7100 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 241 0.00000000 0.00000000 0.00000000 1.0 -0.00000000 0.00000000 0.01428571 1.0 -0.00000000 0.00000000 0.02857143 1.0 -0.00000000 0.00000000 0.04285714 1.0 -0.00000000 0.00000000 0.05714286 1.0 -0.00000000 0.00000000 0.07142857 1.0 -0.00000000 0.00000000 0.08571429 1.0 -0.00000000 0.00000000 0.10000000 1.0 -0.00000000 0.00000000 0.11428571 1.0 -0.00000000 0.00000000 0.12857143 1.0 -0.00000000 0.00000000 0.14285714 1.0 -0.00000000 0.00000000 0.15714286 1.0 -0.00000000 0.00000000 0.17142857 1.0 -0.00000000 0.00000000 0.18571429 1.0 -0.00000000 0.00000000 0.20000000 1.0 -0.00000000 0.00000000 0.21428571 1.0 -0.00000000 0.00000000 0.22857143 1.0 -0.00000000 0.00000000 0.24285714 1.0 -0.00000000 0.00000000 0.25714286 1.0 -0.00000000 0.00000000 0.27142857 1.0 -0.00000000 0.00000000 0.28571429 1.0 -0.00000000 0.00000000 0.30000000 1.0 -0.00000000 0.00000000 0.31428571 1.0 -0.00000000 0.00000000 0.32857143 1.0 -0.00000000 0.00000000 0.34285714 1.0 -0.00000000 0.00000000 0.35714286 1.0 -0.00000000 0.00000000 0.37142857 1.0 -0.00000000 0.00000000 0.38571429 1.0 -0.00000000 0.00000000 0.40000000 1.0 -0.00000000 0.00000000 0.41428571 1.0 -0.00000000 0.00000000 0.42857143 1.0 -0.00000000 0.00000000 0.44285714 1.0 -0.00000000 0.00000000 0.45714286 1.0 -0.00000000 0.00000000 0.47142857 1.0 -0.00000000 0.00000000 0.48571429 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 -0.01431429 0.01431429 0.50000000 1.0 -0.02862858 0.02862858 0.50000000 1.0 -0.04294288 0.04294288 0.50000000 1.0 -0.05725717 0.05725717 0.50000000 1.0 -0.07157146 0.07157146 0.50000000 1.0 -0.08588575 0.08588575 0.50000000 1.0 -0.10020004 0.10020004 0.50000000 1.0 -0.11451433 0.11451433 0.50000000 1.0 -0.12882863 0.12882863 0.50000000 1.0 -0.12882863 0.12882863 0.50000000 1.0 -0.13913894 0.13913894 0.48968968 1.0 -0.14944926 0.14944926 0.47937937 1.0 -0.15975957 0.15975957 0.46906905 1.0 -0.17006989 0.17006989 0.45875874 1.0 -0.18038021 0.18038021 0.44844842 1.0 -0.19069052 0.19069052 0.43813810 1.0 -0.20100084 0.20100084 0.42782779 1.0 -0.21131115 0.21131115 0.41751747 1.0 -0.22162147 0.22162147 0.40720716 1.0 -0.23193179 0.23193179 0.39689684 1.0 -0.24224210 0.24224210 0.38658652 1.0 -0.25255242 0.25255242 0.37627621 1.0 -0.26286273 0.26286273 0.36596589 1.0 -0.27317305 0.27317305 0.35565558 1.0 -0.28348336 0.28348336 0.34534526 1.0 -0.29379368 0.29379368 0.33503494 1.0 -0.30410400 0.30410400 0.32472463 1.0 -0.31441431 0.31441431 0.31441431 1.0 -0.31441431 0.31441431 0.31441431 1.0 -0.30427192 0.30427192 0.30427192 1.0 -0.29412952 0.29412952 0.29412952 1.0 -0.28398712 0.28398712 0.28398712 1.0 -0.27384472 0.27384472 0.27384472 1.0 -0.26370233 0.26370233 0.26370233 1.0 -0.25355993 0.25355993 0.25355993 1.0 -0.24341753 0.24341753 0.24341753 1.0 -0.23327514 0.23327514 0.23327514 1.0 -0.22313274 0.22313274 0.22313274 1.0 -0.21299034 0.21299034 0.21299034 1.0 -0.20284794 0.20284794 0.20284794 1.0 -0.19270555 0.19270555 0.19270555 1.0 -0.18256315 0.18256315 0.18256315 1.0 -0.17242075 0.17242075 0.17242075 1.0 -0.16227835 0.16227835 0.16227835 1.0 -0.15213596 0.15213596 0.15213596 1.0 -0.14199356 0.14199356 0.14199356 1.0 -0.13185116 0.13185116 0.13185116 1.0 -0.12170877 0.12170877 0.12170877 1.0 -0.11156637 0.11156637 0.11156637 1.0 -0.10142397 0.10142397 0.10142397 1.0 -0.09128157 0.09128157 0.09128157 1.0 -0.08113918 0.08113918 0.08113918 1.0 -0.07099678 0.07099678 0.07099678 1.0 -0.06085438 0.06085438 0.06085438 1.0 -0.05071199 0.05071199 0.05071199 1.0 -0.04056959 0.04056959 0.04056959 1.0 -0.03042719 0.03042719 0.03042719 1.0 -0.02028479 0.02028479 0.02028479 1.0 -0.01014240 0.01014240 0.01014240 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.02000000 0.02000000 -0.02000000 1.0 0.04000000 0.04000000 -0.04000000 1.0 0.06000000 0.06000000 -0.06000000 1.0 0.08000000 0.08000000 -0.08000000 1.0 0.10000000 0.10000000 -0.10000000 1.0 0.12000000 0.12000000 -0.12000000 1.0 0.14000000 0.14000000 -0.14000000 1.0 0.16000000 0.16000000 -0.16000000 1.0 0.18000000 0.18000000 -0.18000000 1.0 0.20000000 0.20000000 -0.20000000 1.0 0.22000000 0.22000000 -0.22000000 1.0 0.24000000 0.24000000 -0.24000000 1.0 0.26000000 0.26000000 -0.26000000 1.0 0.28000000 0.28000000 -0.28000000 1.0 0.30000000 0.30000000 -0.30000000 1.0 0.32000000 0.32000000 -0.32000000 1.0 0.34000000 0.34000000 -0.34000000 1.0 0.36000000 0.36000000 -0.36000000 1.0 0.38000000 0.38000000 -0.38000000 1.0 0.40000000 0.40000000 -0.40000000 1.0 0.42000000 0.42000000 -0.42000000 1.0 0.44000000 0.44000000 -0.44000000 1.0 0.46000000 0.46000000 -0.46000000 1.0 0.48000000 0.48000000 -0.48000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.50000000 0.50000000 -0.50000000 1.0 0.48968968 0.51031032 -0.48968968 1.0 0.47937937 0.52062063 -0.47937937 1.0 0.46906905 0.53093095 -0.46906905 1.0 0.45875874 0.54124126 -0.45875874 1.0 0.44844842 0.55155158 -0.44844842 1.0 0.43813810 0.56186190 -0.43813810 1.0 0.42782779 0.57217221 -0.42782779 1.0 0.41751747 0.58248253 -0.41751747 1.0 0.40720716 0.59279284 -0.40720716 1.0 0.39689684 0.60310316 -0.39689684 1.0 0.38658652 0.61341348 -0.38658652 1.0 0.37627621 0.62372379 -0.37627621 1.0 0.36596589 0.63403411 -0.36596589 1.0 0.35565558 0.64434442 -0.35565558 1.0 0.34534526 0.65465474 -0.34534526 1.0 0.33503494 0.66496506 -0.33503494 1.0 0.32472463 0.67527537 -0.32472463 1.0 0.31441431 0.68558569 -0.31441431 1.0 0.31441431 0.68558569 -0.31441431 1.0 0.29195615 0.67232957 -0.29195615 1.0 0.26949798 0.65907345 -0.26949798 1.0 0.24703982 0.64581733 -0.24703982 1.0 0.22458165 0.63256121 -0.22458165 1.0 0.20212349 0.61930508 -0.20212349 1.0 0.17966532 0.60604896 -0.17966532 1.0 0.15720716 0.59279284 -0.15720716 1.0 0.13474899 0.57953672 -0.13474899 1.0 0.11229083 0.56628060 -0.11229083 1.0 0.08983266 0.55302448 -0.08983266 1.0 0.06737450 0.53976836 -0.06737450 1.0 0.04491633 0.52651224 -0.04491633 1.0 0.02245817 0.51325612 -0.02245817 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01000000 0.49000000 0.01000000 1.0 0.02000000 0.48000000 0.02000000 1.0 0.03000000 0.47000000 0.03000000 1.0 0.04000000 0.46000000 0.04000000 1.0 0.05000000 0.45000000 0.05000000 1.0 0.06000000 0.44000000 0.06000000 1.0 0.07000000 0.43000000 0.07000000 1.0 0.08000000 0.42000000 0.08000000 1.0 0.09000000 0.41000000 0.09000000 1.0 0.10000000 0.40000000 0.10000000 1.0 0.11000000 0.39000000 0.11000000 1.0 0.12000000 0.38000000 0.12000000 1.0 0.13000000 0.37000000 0.13000000 1.0 0.14000000 0.36000000 0.14000000 1.0 0.15000000 0.35000000 0.15000000 1.0 0.16000000 0.34000000 0.16000000 1.0 0.17000000 0.33000000 0.17000000 1.0 0.18000000 0.32000000 0.18000000 1.0 0.19000000 0.31000000 0.19000000 1.0 0.20000000 0.30000000 0.20000000 1.0 0.21000000 0.29000000 0.21000000 1.0 0.22000000 0.28000000 0.22000000 1.0 0.23000000 0.27000000 0.23000000 1.0 0.24000000 0.26000000 0.24000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.25000000 0.25000000 0.25000000 1.0 0.26562500 0.26562500 0.22632321 1.0 0.28125000 0.28125000 0.20264642 1.0 0.29687500 0.29687500 0.17896963 1.0 0.31250000 0.31250000 0.15529284 1.0 0.32812500 0.32812500 0.13161605 1.0 0.34375000 0.34375000 0.10793927 1.0 0.35937500 0.35937500 0.08426248 1.0 0.37500000 0.37500000 0.06058569 1.0 0.39062500 0.39062500 0.03690890 1.0 0.40625000 0.40625000 0.01323211 1.0 0.42187500 0.42187500 -0.01044468 1.0 0.43750000 0.43750000 -0.03412147 1.0 0.45312500 0.45312500 -0.05779826 1.0 0.46875000 0.46875000 -0.08147505 1.0 0.48437500 0.48437500 -0.10515184 1.0 0.50000000 0.50000000 -0.12882863 1.0 0.50000000 0.50000000 -0.12882863 1.0 0.50000000 0.50000000 -0.14310445 1.0 0.50000000 0.50000000 -0.15738027 1.0 0.50000000 0.50000000 -0.17165609 1.0 0.50000000 0.50000000 -0.18593191 1.0 0.50000000 0.50000000 -0.20020774 1.0 0.50000000 0.50000000 -0.21448356 1.0 0.50000000 0.50000000 -0.22875938 1.0 0.50000000 0.50000000 -0.24303520 1.0 0.50000000 0.50000000 -0.25731102 1.0 0.50000000 0.50000000 -0.27158685 1.0 0.50000000 0.50000000 -0.28586267 1.0 0.50000000 0.50000000 -0.30013849 1.0 0.50000000 0.50000000 -0.31441431 1.0 0.50000000 0.50000000 -0.32869013 1.0 0.50000000 0.50000000 -0.34296596 1.0 0.50000000 0.50000000 -0.35724178 1.0 0.50000000 0.50000000 -0.37151760 1.0 0.50000000 0.50000000 -0.38579342 1.0 0.50000000 0.50000000 -0.40006925 1.0 0.50000000 0.50000000 -0.41434507 1.0 0.50000000 0.50000000 -0.42862089 1.0 0.50000000 0.50000000 -0.44289671 1.0 0.50000000 0.50000000 -0.45717253 1.0 0.50000000 0.50000000 -0.47144836 1.0 0.50000000 0.50000000 -0.48572418 1.0 0.50000000 0.50000000 -0.50000000 1.0 -0.00000000 0.00000000 0.50000000 1.0 0.01923077 0.01923077 0.48076923 1.0 0.03846154 0.03846154 0.46153846 1.0 0.05769231 0.05769231 0.44230769 1.0 0.07692308 0.07692308 0.42307692 1.0 0.09615385 0.09615385 0.40384615 1.0 0.11538462 0.11538462 0.38461538 1.0 0.13461538 0.13461538 0.36538462 1.0 0.15384615 0.15384615 0.34615385 1.0 0.17307692 0.17307692 0.32692308 1.0 0.19230769 0.19230769 0.30769231 1.0 0.21153846 0.21153846 0.28846154 1.0 0.23076923 0.23076923 0.26923077 1.0 0.25000000 0.25000000 0.25000000 1.0