! Pwscf input file created with ciftopw.py ! Compound: CrTe &control calculation = 'bands' prefix = 'CrTe' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 7.0108834191899998 celldm(2) = 1.5714285714285716 celldm(3) = 1.6900269541778974 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 8 ntyp = 2 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 Cr 51.9961 Cr.rel-pbe-oncvpsp.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 396 0.00000000 0.00000000 0.00000000 1.0 0.01162791 -0.00000000 0.00000000 1.0 0.02325581 -0.00000000 0.00000000 1.0 0.03488372 -0.00000000 0.00000000 1.0 0.04651163 -0.00000000 0.00000000 1.0 0.05813953 -0.00000000 0.00000000 1.0 0.06976744 -0.00000000 0.00000000 1.0 0.08139535 -0.00000000 0.00000000 1.0 0.09302326 -0.00000000 0.00000000 1.0 0.10465116 0.00000000 0.00000000 1.0 0.11627907 -0.00000000 0.00000000 1.0 0.12790698 -0.00000000 0.00000000 1.0 0.13953488 -0.00000000 0.00000000 1.0 0.15116279 -0.00000000 0.00000000 1.0 0.16279070 -0.00000000 0.00000000 1.0 0.17441860 0.00000000 0.00000000 1.0 0.18604651 -0.00000000 0.00000000 1.0 0.19767442 -0.00000000 0.00000000 1.0 0.20930233 0.00000000 0.00000000 1.0 0.22093023 -0.00000000 0.00000000 1.0 0.23255814 -0.00000000 0.00000000 1.0 0.24418605 -0.00000000 0.00000000 1.0 0.25581395 -0.00000000 0.00000000 1.0 0.26744186 -0.00000000 0.00000000 1.0 0.27906977 -0.00000000 0.00000000 1.0 0.29069767 0.00000000 0.00000000 1.0 0.30232558 -0.00000000 0.00000000 1.0 0.31395349 0.00000000 0.00000000 1.0 0.32558140 -0.00000000 0.00000000 1.0 0.33720930 -0.00000000 0.00000000 1.0 0.34883721 0.00000000 0.00000000 1.0 0.36046512 -0.00000000 0.00000000 1.0 0.37209302 -0.00000000 0.00000000 1.0 0.38372093 0.00000000 0.00000000 1.0 0.39534884 -0.00000000 0.00000000 1.0 0.40697674 -0.00000000 0.00000000 1.0 0.41860465 0.00000000 0.00000000 1.0 0.43023256 -0.00000000 0.00000000 1.0 0.44186047 -0.00000000 0.00000000 1.0 0.45348837 -0.00000000 0.00000000 1.0 0.46511628 -0.00000000 0.00000000 1.0 0.47674419 -0.00000000 0.00000000 1.0 0.48837209 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.01851852 0.00000000 1.0 0.50000000 0.03703704 0.00000000 1.0 0.50000000 0.05555556 0.00000000 1.0 0.50000000 0.07407407 0.00000000 1.0 0.50000000 0.09259259 0.00000000 1.0 0.50000000 0.11111111 0.00000000 1.0 0.50000000 0.12962963 0.00000000 1.0 0.50000000 0.14814815 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.18518519 0.00000000 1.0 0.50000000 0.20370370 0.00000000 1.0 0.50000000 0.22222222 0.00000000 1.0 0.50000000 0.24074074 0.00000000 1.0 0.50000000 0.25925926 0.00000000 1.0 0.50000000 0.27777778 0.00000000 1.0 0.50000000 0.29629630 0.00000000 1.0 0.50000000 0.31481481 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.35185185 0.00000000 1.0 0.50000000 0.37037037 0.00000000 1.0 0.50000000 0.38888889 0.00000000 1.0 0.50000000 0.40740741 0.00000000 1.0 0.50000000 0.42592593 0.00000000 1.0 0.50000000 0.44444444 0.00000000 1.0 0.50000000 0.46296296 0.00000000 1.0 0.50000000 0.48148148 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48837209 0.50000000 0.00000000 1.0 0.47674419 0.50000000 0.00000000 1.0 0.46511628 0.50000000 0.00000000 1.0 0.45348837 0.50000000 0.00000000 1.0 0.44186047 0.50000000 0.00000000 1.0 0.43023256 0.50000000 0.00000000 1.0 0.41860465 0.50000000 0.00000000 1.0 0.40697674 0.50000000 0.00000000 1.0 0.39534884 0.50000000 0.00000000 1.0 0.38372093 0.50000000 0.00000000 1.0 0.37209302 0.50000000 0.00000000 1.0 0.36046512 0.50000000 0.00000000 1.0 0.34883721 0.50000000 0.00000000 1.0 0.33720930 0.50000000 0.00000000 1.0 0.32558140 0.50000000 0.00000000 1.0 0.31395349 0.50000000 0.00000000 1.0 0.30232558 0.50000000 0.00000000 1.0 0.29069767 0.50000000 0.00000000 1.0 0.27906977 0.50000000 0.00000000 1.0 0.26744186 0.50000000 0.00000000 1.0 0.25581395 0.50000000 0.00000000 1.0 0.24418605 0.50000000 0.00000000 1.0 0.23255814 0.50000000 0.00000000 1.0 0.22093023 0.50000000 0.00000000 1.0 0.20930233 0.50000000 0.00000000 1.0 0.19767442 0.50000000 0.00000000 1.0 0.18604651 0.50000000 0.00000000 1.0 0.17441860 0.50000000 0.00000000 1.0 0.16279070 0.50000000 0.00000000 1.0 0.15116279 0.50000000 0.00000000 1.0 0.13953488 0.50000000 0.00000000 1.0 0.12790698 0.50000000 0.00000000 1.0 0.11627907 0.50000000 0.00000000 1.0 0.10465116 0.50000000 0.00000000 1.0 0.09302326 0.50000000 0.00000000 1.0 0.08139535 0.50000000 0.00000000 1.0 0.06976744 0.50000000 0.00000000 1.0 0.05813953 0.50000000 0.00000000 1.0 0.04651163 0.50000000 0.00000000 1.0 0.03488372 0.50000000 0.00000000 1.0 0.02325581 0.50000000 0.00000000 1.0 0.01162791 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.48148148 0.00000000 1.0 0.00000000 0.46296296 0.00000000 1.0 0.00000000 0.44444444 0.00000000 1.0 0.00000000 0.42592593 0.00000000 1.0 0.00000000 0.40740741 0.00000000 1.0 0.00000000 0.38888889 0.00000000 1.0 0.00000000 0.37037037 0.00000000 1.0 0.00000000 0.35185185 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.31481481 0.00000000 1.0 0.00000000 0.29629630 0.00000000 1.0 0.00000000 0.27777778 0.00000000 1.0 0.00000000 0.25925926 0.00000000 1.0 0.00000000 0.24074074 0.00000000 1.0 0.00000000 0.22222222 0.00000000 1.0 0.00000000 0.20370370 0.00000000 1.0 0.00000000 0.18518519 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.14814815 0.00000000 1.0 0.00000000 0.12962963 0.00000000 1.0 0.00000000 0.11111111 0.00000000 1.0 0.00000000 0.09259259 0.00000000 1.0 0.00000000 0.07407407 0.00000000 1.0 0.00000000 0.05555556 0.00000000 1.0 0.00000000 0.03703704 0.00000000 1.0 0.00000000 0.01851852 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05769231 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.11538462 1.0 -0.00000000 -0.00000000 0.13461538 1.0 0.00000000 0.00000000 0.15384615 1.0 -0.00000000 -0.00000000 0.17307692 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 -0.00000000 0.21153846 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.25000000 1.0 -0.00000000 -0.00000000 0.26923077 1.0 -0.00000000 -0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 -0.00000000 0.32692308 1.0 -0.00000000 -0.00000000 0.34615385 1.0 -0.00000000 -0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 -0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.44230769 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.48076923 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.01162791 0.00000000 0.50000000 1.0 0.02325581 0.00000000 0.50000000 1.0 0.03488372 0.00000000 0.50000000 1.0 0.04651163 0.00000000 0.50000000 1.0 0.05813953 0.00000000 0.50000000 1.0 0.06976744 0.00000000 0.50000000 1.0 0.08139535 0.00000000 0.50000000 1.0 0.09302326 0.00000000 0.50000000 1.0 0.10465116 -0.00000000 0.50000000 1.0 0.11627907 -0.00000000 0.50000000 1.0 0.12790698 -0.00000000 0.50000000 1.0 0.13953488 0.00000000 0.50000000 1.0 0.15116279 -0.00000000 0.50000000 1.0 0.16279070 -0.00000000 0.50000000 1.0 0.17441860 -0.00000000 0.50000000 1.0 0.18604651 -0.00000000 0.50000000 1.0 0.19767442 -0.00000000 0.50000000 1.0 0.20930233 -0.00000000 0.50000000 1.0 0.22093023 -0.00000000 0.50000000 1.0 0.23255814 -0.00000000 0.50000000 1.0 0.24418605 0.00000000 0.50000000 1.0 0.25581395 -0.00000000 0.50000000 1.0 0.26744186 -0.00000000 0.50000000 1.0 0.27906977 0.00000000 0.50000000 1.0 0.29069767 -0.00000000 0.50000000 1.0 0.30232558 -0.00000000 0.50000000 1.0 0.31395349 0.00000000 0.50000000 1.0 0.32558140 -0.00000000 0.50000000 1.0 0.33720930 -0.00000000 0.50000000 1.0 0.34883721 0.00000000 0.50000000 1.0 0.36046512 -0.00000000 0.50000000 1.0 0.37209302 -0.00000000 0.50000000 1.0 0.38372093 0.00000000 0.50000000 1.0 0.39534884 -0.00000000 0.50000000 1.0 0.40697674 0.00000000 0.50000000 1.0 0.41860465 0.00000000 0.50000000 1.0 0.43023256 -0.00000000 0.50000000 1.0 0.44186047 0.00000000 0.50000000 1.0 0.45348837 0.00000000 0.50000000 1.0 0.46511628 -0.00000000 0.50000000 1.0 0.47674419 0.00000000 0.50000000 1.0 0.48837209 0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 0.01851852 0.50000000 1.0 0.50000000 0.03703704 0.50000000 1.0 0.50000000 0.05555556 0.50000000 1.0 0.50000000 0.07407407 0.50000000 1.0 0.50000000 0.09259259 0.50000000 1.0 0.50000000 0.11111111 0.50000000 1.0 0.50000000 0.12962963 0.50000000 1.0 0.50000000 0.14814815 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.18518519 0.50000000 1.0 0.50000000 0.20370370 0.50000000 1.0 0.50000000 0.22222222 0.50000000 1.0 0.50000000 0.24074074 0.50000000 1.0 0.50000000 0.25925926 0.50000000 1.0 0.50000000 0.27777778 0.50000000 1.0 0.50000000 0.29629630 0.50000000 1.0 0.50000000 0.31481481 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.35185185 0.50000000 1.0 0.50000000 0.37037037 0.50000000 1.0 0.50000000 0.38888889 0.50000000 1.0 0.50000000 0.40740741 0.50000000 1.0 0.50000000 0.42592593 0.50000000 1.0 0.50000000 0.44444444 0.50000000 1.0 0.50000000 0.46296296 0.50000000 1.0 0.50000000 0.48148148 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48837209 0.50000000 0.50000000 1.0 0.47674419 0.50000000 0.50000000 1.0 0.46511628 0.50000000 0.50000000 1.0 0.45348837 0.50000000 0.50000000 1.0 0.44186047 0.50000000 0.50000000 1.0 0.43023256 0.50000000 0.50000000 1.0 0.41860465 0.50000000 0.50000000 1.0 0.40697674 0.50000000 0.50000000 1.0 0.39534884 0.50000000 0.50000000 1.0 0.38372093 0.50000000 0.50000000 1.0 0.37209302 0.50000000 0.50000000 1.0 0.36046512 0.50000000 0.50000000 1.0 0.34883721 0.50000000 0.50000000 1.0 0.33720930 0.50000000 0.50000000 1.0 0.32558140 0.50000000 0.50000000 1.0 0.31395349 0.50000000 0.50000000 1.0 0.30232558 0.50000000 0.50000000 1.0 0.29069767 0.50000000 0.50000000 1.0 0.27906977 0.50000000 0.50000000 1.0 0.26744186 0.50000000 0.50000000 1.0 0.25581395 0.50000000 0.50000000 1.0 0.24418605 0.50000000 0.50000000 1.0 0.23255814 0.50000000 0.50000000 1.0 0.22093023 0.50000000 0.50000000 1.0 0.20930233 0.50000000 0.50000000 1.0 0.19767442 0.50000000 0.50000000 1.0 0.18604651 0.50000000 0.50000000 1.0 0.17441860 0.50000000 0.50000000 1.0 0.16279070 0.50000000 0.50000000 1.0 0.15116279 0.50000000 0.50000000 1.0 0.13953488 0.50000000 0.50000000 1.0 0.12790698 0.50000000 0.50000000 1.0 0.11627907 0.50000000 0.50000000 1.0 0.10465116 0.50000000 0.50000000 1.0 0.09302326 0.50000000 0.50000000 1.0 0.08139535 0.50000000 0.50000000 1.0 0.06976744 0.50000000 0.50000000 1.0 0.05813953 0.50000000 0.50000000 1.0 0.04651163 0.50000000 0.50000000 1.0 0.03488372 0.50000000 0.50000000 1.0 0.02325581 0.50000000 0.50000000 1.0 0.01162791 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.48148148 0.50000000 1.0 0.00000000 0.46296296 0.50000000 1.0 0.00000000 0.44444444 0.50000000 1.0 0.00000000 0.42592593 0.50000000 1.0 0.00000000 0.40740741 0.50000000 1.0 0.00000000 0.38888889 0.50000000 1.0 0.00000000 0.37037037 0.50000000 1.0 0.00000000 0.35185185 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.31481481 0.50000000 1.0 0.00000000 0.29629630 0.50000000 1.0 0.00000000 0.27777778 0.50000000 1.0 0.00000000 0.25925926 0.50000000 1.0 0.00000000 0.24074074 0.50000000 1.0 0.00000000 0.22222222 0.50000000 1.0 0.00000000 0.20370370 0.50000000 1.0 0.00000000 0.18518519 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.14814815 0.50000000 1.0 0.00000000 0.12962963 0.50000000 1.0 0.00000000 0.11111111 0.50000000 1.0 0.00000000 0.09259259 0.50000000 1.0 0.00000000 0.07407407 0.50000000 1.0 0.00000000 0.05555556 0.50000000 1.0 0.00000000 0.03703704 0.50000000 1.0 0.00000000 0.01851852 0.50000000 1.0 0.00000000 0.00000000 0.50000000 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 0.50000000 -0.00000000 0.50000000 1.0 0.50000000 -0.00000000 0.48076923 1.0 0.50000000 -0.00000000 0.46153846 1.0 0.50000000 -0.00000000 0.44230769 1.0 0.50000000 -0.00000000 0.42307692 1.0 0.50000000 -0.00000000 0.40384615 1.0 0.50000000 -0.00000000 0.38461538 1.0 0.50000000 -0.00000000 0.36538462 1.0 0.50000000 -0.00000000 0.34615385 1.0 0.50000000 -0.00000000 0.32692308 1.0 0.50000000 -0.00000000 0.30769231 1.0 0.50000000 -0.00000000 0.28846154 1.0 0.50000000 -0.00000000 0.26923077 1.0 0.50000000 -0.00000000 0.25000000 1.0 0.50000000 -0.00000000 0.23076923 1.0 0.50000000 -0.00000000 0.21153846 1.0 0.50000000 -0.00000000 0.19230769 1.0 0.50000000 -0.00000000 0.17307692 1.0 0.50000000 -0.00000000 0.15384615 1.0 0.50000000 -0.00000000 0.13461538 1.0 0.50000000 -0.00000000 0.11538462 1.0 0.50000000 -0.00000000 0.09615385 1.0 0.50000000 -0.00000000 0.07692308 1.0 0.50000000 -0.00000000 0.05769231 1.0 0.50000000 -0.00000000 0.03846154 1.0 0.50000000 -0.00000000 0.01923077 1.0 0.50000000 -0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01923077 1.0 0.50000000 0.50000000 0.03846154 1.0 0.50000000 0.50000000 0.05769231 1.0 0.50000000 0.50000000 0.07692308 1.0 0.50000000 0.50000000 0.09615385 1.0 0.50000000 0.50000000 0.11538462 1.0 0.50000000 0.50000000 0.13461538 1.0 0.50000000 0.50000000 0.15384615 1.0 0.50000000 0.50000000 0.17307692 1.0 0.50000000 0.50000000 0.19230769 1.0 0.50000000 0.50000000 0.21153846 1.0 0.50000000 0.50000000 0.23076923 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.26923077 1.0 0.50000000 0.50000000 0.28846154 1.0 0.50000000 0.50000000 0.30769231 1.0 0.50000000 0.50000000 0.32692308 1.0 0.50000000 0.50000000 0.34615385 1.0 0.50000000 0.50000000 0.36538462 1.0 0.50000000 0.50000000 0.38461538 1.0 0.50000000 0.50000000 0.40384615 1.0 0.50000000 0.50000000 0.42307692 1.0 0.50000000 0.50000000 0.44230769 1.0 0.50000000 0.50000000 0.46153846 1.0 0.50000000 0.50000000 0.48076923 1.0 0.50000000 0.50000000 0.50000000 1.0