! Pwscf input file created with ciftopw.py ! Compound: V3B2 &control calculation = 'bands' prefix = 'V3B2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.8583655327940001 celldm(2) = 1.0000000000000000 celldm(3) = 0.5283675600417682 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 10 ntyp = 2 ecutwfc = 48.00000000 ecutrho = 646.00000000 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 B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF V 50.9415 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 355 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01785714 0.00000000 1.0 0.00000000 0.03571429 0.00000000 1.0 0.00000000 0.05357143 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.08928571 0.00000000 1.0 0.00000000 0.10714286 0.00000000 1.0 0.00000000 0.12500000 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.16071429 0.00000000 1.0 0.00000000 0.17857143 0.00000000 1.0 0.00000000 0.19642857 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.23214286 0.00000000 1.0 0.00000000 0.25000000 0.00000000 1.0 0.00000000 0.26785714 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.30357143 0.00000000 1.0 0.00000000 0.32142857 0.00000000 1.0 0.00000000 0.33928571 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.37500000 0.00000000 1.0 0.00000000 0.39285714 0.00000000 1.0 0.00000000 0.41071429 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.44642857 0.00000000 1.0 0.00000000 0.46428571 0.00000000 1.0 0.00000000 0.48214286 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.01785714 0.50000000 0.00000000 1.0 0.03571429 0.50000000 0.00000000 1.0 0.05357143 0.50000000 0.00000000 1.0 0.07142857 0.50000000 0.00000000 1.0 0.08928571 0.50000000 0.00000000 1.0 0.10714286 0.50000000 0.00000000 1.0 0.12500000 0.50000000 0.00000000 1.0 0.14285714 0.50000000 0.00000000 1.0 0.16071429 0.50000000 0.00000000 1.0 0.17857143 0.50000000 0.00000000 1.0 0.19642857 0.50000000 0.00000000 1.0 0.21428571 0.50000000 0.00000000 1.0 0.23214286 0.50000000 0.00000000 1.0 0.25000000 0.50000000 0.00000000 1.0 0.26785714 0.50000000 0.00000000 1.0 0.28571429 0.50000000 0.00000000 1.0 0.30357143 0.50000000 0.00000000 1.0 0.32142857 0.50000000 0.00000000 1.0 0.33928571 0.50000000 0.00000000 1.0 0.35714286 0.50000000 0.00000000 1.0 0.37500000 0.50000000 0.00000000 1.0 0.39285714 0.50000000 0.00000000 1.0 0.41071429 0.50000000 0.00000000 1.0 0.42857143 0.50000000 0.00000000 1.0 0.44642857 0.50000000 0.00000000 1.0 0.46428571 0.50000000 0.00000000 1.0 0.48214286 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48717949 0.48717949 0.00000000 1.0 0.47435897 0.47435897 0.00000000 1.0 0.46153846 0.46153846 0.00000000 1.0 0.44871795 0.44871795 0.00000000 1.0 0.43589744 0.43589744 0.00000000 1.0 0.42307692 0.42307692 0.00000000 1.0 0.41025641 0.41025641 0.00000000 1.0 0.39743590 0.39743590 0.00000000 1.0 0.38461538 0.38461538 0.00000000 1.0 0.37179487 0.37179487 0.00000000 1.0 0.35897436 0.35897436 0.00000000 1.0 0.34615385 0.34615385 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.32051282 0.32051282 0.00000000 1.0 0.30769231 0.30769231 0.00000000 1.0 0.29487179 0.29487179 0.00000000 1.0 0.28205128 0.28205128 0.00000000 1.0 0.26923077 0.26923077 0.00000000 1.0 0.25641026 0.25641026 0.00000000 1.0 0.24358974 0.24358974 0.00000000 1.0 0.23076923 0.23076923 0.00000000 1.0 0.21794872 0.21794872 0.00000000 1.0 0.20512821 0.20512821 0.00000000 1.0 0.19230769 0.19230769 0.00000000 1.0 0.17948718 0.17948718 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.15384615 0.15384615 0.00000000 1.0 0.14102564 0.14102564 0.00000000 1.0 0.12820513 0.12820513 0.00000000 1.0 0.11538462 0.11538462 0.00000000 1.0 0.10256410 0.10256410 0.00000000 1.0 0.08974359 0.08974359 0.00000000 1.0 0.07692308 0.07692308 0.00000000 1.0 0.06410256 0.06410256 0.00000000 1.0 0.05128205 0.05128205 0.00000000 1.0 0.03846154 0.03846154 0.00000000 1.0 0.02564103 0.02564103 0.00000000 1.0 0.01282051 0.01282051 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00961538 1.0 0.00000000 0.00000000 0.01923077 1.0 0.00000000 0.00000000 0.02884615 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.04807692 1.0 0.00000000 0.00000000 0.05769231 1.0 -0.00000000 -0.00000000 0.06730769 1.0 0.00000000 0.00000000 0.07692308 1.0 -0.00000000 0.00000000 0.08653846 1.0 0.00000000 0.00000000 0.09615385 1.0 0.00000000 0.00000000 0.10576923 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.12500000 1.0 -0.00000000 -0.00000000 0.13461538 1.0 -0.00000000 -0.00000000 0.14423077 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.16346154 1.0 -0.00000000 0.00000000 0.17307692 1.0 -0.00000000 -0.00000000 0.18269231 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.20192308 1.0 0.00000000 0.00000000 0.21153846 1.0 -0.00000000 0.00000000 0.22115385 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.24038462 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.25961538 1.0 -0.00000000 -0.00000000 0.26923077 1.0 -0.00000000 -0.00000000 0.27884615 1.0 -0.00000000 -0.00000000 0.28846154 1.0 0.00000000 0.00000000 0.29807692 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.31730769 1.0 0.00000000 0.00000000 0.32692308 1.0 0.00000000 0.00000000 0.33653846 1.0 -0.00000000 0.00000000 0.34615385 1.0 -0.00000000 0.00000000 0.35576923 1.0 -0.00000000 -0.00000000 0.36538462 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.39423077 1.0 0.00000000 0.00000000 0.40384615 1.0 0.00000000 0.00000000 0.41346154 1.0 0.00000000 0.00000000 0.42307692 1.0 -0.00000000 0.00000000 0.43269231 1.0 -0.00000000 0.00000000 0.44230769 1.0 -0.00000000 0.00000000 0.45192308 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.47115385 1.0 0.00000000 0.00000000 0.48076923 1.0 -0.00000000 -0.00000000 0.49038462 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01785714 0.50000000 1.0 0.00000000 0.03571429 0.50000000 1.0 0.00000000 0.05357143 0.50000000 1.0 0.00000000 0.07142857 0.50000000 1.0 0.00000000 0.08928571 0.50000000 1.0 0.00000000 0.10714286 0.50000000 1.0 0.00000000 0.12500000 0.50000000 1.0 0.00000000 0.14285714 0.50000000 1.0 0.00000000 0.16071429 0.50000000 1.0 0.00000000 0.17857143 0.50000000 1.0 0.00000000 0.19642857 0.50000000 1.0 0.00000000 0.21428571 0.50000000 1.0 0.00000000 0.23214286 0.50000000 1.0 0.00000000 0.25000000 0.50000000 1.0 0.00000000 0.26785714 0.50000000 1.0 0.00000000 0.28571429 0.50000000 1.0 0.00000000 0.30357143 0.50000000 1.0 0.00000000 0.32142857 0.50000000 1.0 0.00000000 0.33928571 0.50000000 1.0 0.00000000 0.35714286 0.50000000 1.0 0.00000000 0.37500000 0.50000000 1.0 0.00000000 0.39285714 0.50000000 1.0 0.00000000 0.41071429 0.50000000 1.0 0.00000000 0.42857143 0.50000000 1.0 0.00000000 0.44642857 0.50000000 1.0 0.00000000 0.46428571 0.50000000 1.0 0.00000000 0.48214286 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01785714 0.50000000 0.50000000 1.0 0.03571429 0.50000000 0.50000000 1.0 0.05357143 0.50000000 0.50000000 1.0 0.07142857 0.50000000 0.50000000 1.0 0.08928571 0.50000000 0.50000000 1.0 0.10714286 0.50000000 0.50000000 1.0 0.12500000 0.50000000 0.50000000 1.0 0.14285714 0.50000000 0.50000000 1.0 0.16071429 0.50000000 0.50000000 1.0 0.17857143 0.50000000 0.50000000 1.0 0.19642857 0.50000000 0.50000000 1.0 0.21428571 0.50000000 0.50000000 1.0 0.23214286 0.50000000 0.50000000 1.0 0.25000000 0.50000000 0.50000000 1.0 0.26785714 0.50000000 0.50000000 1.0 0.28571429 0.50000000 0.50000000 1.0 0.30357143 0.50000000 0.50000000 1.0 0.32142857 0.50000000 0.50000000 1.0 0.33928571 0.50000000 0.50000000 1.0 0.35714286 0.50000000 0.50000000 1.0 0.37500000 0.50000000 0.50000000 1.0 0.39285714 0.50000000 0.50000000 1.0 0.41071429 0.50000000 0.50000000 1.0 0.42857143 0.50000000 0.50000000 1.0 0.44642857 0.50000000 0.50000000 1.0 0.46428571 0.50000000 0.50000000 1.0 0.48214286 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48717949 0.48717949 0.50000000 1.0 0.47435897 0.47435897 0.50000000 1.0 0.46153846 0.46153846 0.50000000 1.0 0.44871795 0.44871795 0.50000000 1.0 0.43589744 0.43589744 0.50000000 1.0 0.42307692 0.42307692 0.50000000 1.0 0.41025641 0.41025641 0.50000000 1.0 0.39743590 0.39743590 0.50000000 1.0 0.38461538 0.38461538 0.50000000 1.0 0.37179487 0.37179487 0.50000000 1.0 0.35897436 0.35897436 0.50000000 1.0 0.34615385 0.34615385 0.50000000 1.0 0.33333333 0.33333333 0.50000000 1.0 0.32051282 0.32051282 0.50000000 1.0 0.30769231 0.30769231 0.50000000 1.0 0.29487179 0.29487179 0.50000000 1.0 0.28205128 0.28205128 0.50000000 1.0 0.26923077 0.26923077 0.50000000 1.0 0.25641026 0.25641026 0.50000000 1.0 0.24358974 0.24358974 0.50000000 1.0 0.23076923 0.23076923 0.50000000 1.0 0.21794872 0.21794872 0.50000000 1.0 0.20512821 0.20512821 0.50000000 1.0 0.19230769 0.19230769 0.50000000 1.0 0.17948718 0.17948718 0.50000000 1.0 0.16666667 0.16666667 0.50000000 1.0 0.15384615 0.15384615 0.50000000 1.0 0.14102564 0.14102564 0.50000000 1.0 0.12820513 0.12820513 0.50000000 1.0 0.11538462 0.11538462 0.50000000 1.0 0.10256410 0.10256410 0.50000000 1.0 0.08974359 0.08974359 0.50000000 1.0 0.07692308 0.07692308 0.50000000 1.0 0.06410256 0.06410256 0.50000000 1.0 0.05128205 0.05128205 0.50000000 1.0 0.03846154 0.03846154 0.50000000 1.0 0.02564103 0.02564103 0.50000000 1.0 0.01282051 0.01282051 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00961538 1.0 0.00000000 0.50000000 0.01923077 1.0 0.00000000 0.50000000 0.02884615 1.0 0.00000000 0.50000000 0.03846154 1.0 0.00000000 0.50000000 0.04807692 1.0 0.00000000 0.50000000 0.05769231 1.0 -0.00000000 0.50000000 0.06730769 1.0 0.00000000 0.50000000 0.07692308 1.0 -0.00000000 0.50000000 0.08653846 1.0 0.00000000 0.50000000 0.09615385 1.0 0.00000000 0.50000000 0.10576923 1.0 0.00000000 0.50000000 0.11538462 1.0 0.00000000 0.50000000 0.12500000 1.0 -0.00000000 0.50000000 0.13461538 1.0 -0.00000000 0.50000000 0.14423077 1.0 0.00000000 0.50000000 0.15384615 1.0 0.00000000 0.50000000 0.16346154 1.0 -0.00000000 0.50000000 0.17307692 1.0 -0.00000000 0.50000000 0.18269231 1.0 0.00000000 0.50000000 0.19230769 1.0 0.00000000 0.50000000 0.20192308 1.0 0.00000000 0.50000000 0.21153846 1.0 -0.00000000 0.50000000 0.22115385 1.0 0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.24038462 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.25961538 1.0 -0.00000000 0.50000000 0.26923077 1.0 -0.00000000 0.50000000 0.27884615 1.0 -0.00000000 0.50000000 0.28846154 1.0 0.00000000 0.50000000 0.29807692 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.31730769 1.0 0.00000000 0.50000000 0.32692308 1.0 0.00000000 0.50000000 0.33653846 1.0 -0.00000000 0.50000000 0.34615385 1.0 -0.00000000 0.50000000 0.35576923 1.0 -0.00000000 0.50000000 0.36538462 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.39423077 1.0 0.00000000 0.50000000 0.40384615 1.0 0.00000000 0.50000000 0.41346154 1.0 0.00000000 0.50000000 0.42307692 1.0 -0.00000000 0.50000000 0.43269231 1.0 -0.00000000 0.50000000 0.44230769 1.0 -0.00000000 0.50000000 0.45192308 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.47115385 1.0 0.00000000 0.50000000 0.48076923 1.0 -0.00000000 0.50000000 0.49038462 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00961538 1.0 0.50000000 0.50000000 0.01923077 1.0 0.50000000 0.50000000 0.02884615 1.0 0.50000000 0.50000000 0.03846154 1.0 0.50000000 0.50000000 0.04807692 1.0 0.50000000 0.50000000 0.05769231 1.0 0.50000000 0.50000000 0.06730769 1.0 0.50000000 0.50000000 0.07692308 1.0 0.50000000 0.50000000 0.08653846 1.0 0.50000000 0.50000000 0.09615385 1.0 0.50000000 0.50000000 0.10576923 1.0 0.50000000 0.50000000 0.11538462 1.0 0.50000000 0.50000000 0.12500000 1.0 0.50000000 0.50000000 0.13461538 1.0 0.50000000 0.50000000 0.14423077 1.0 0.50000000 0.50000000 0.15384615 1.0 0.50000000 0.50000000 0.16346154 1.0 0.50000000 0.50000000 0.17307692 1.0 0.50000000 0.50000000 0.18269231 1.0 0.50000000 0.50000000 0.19230769 1.0 0.50000000 0.50000000 0.20192308 1.0 0.50000000 0.50000000 0.21153846 1.0 0.50000000 0.50000000 0.22115385 1.0 0.50000000 0.50000000 0.23076923 1.0 0.50000000 0.50000000 0.24038462 1.0 0.50000000 0.50000000 0.25000000 1.0 0.50000000 0.50000000 0.25961538 1.0 0.50000000 0.50000000 0.26923077 1.0 0.50000000 0.50000000 0.27884615 1.0 0.50000000 0.50000000 0.28846154 1.0 0.50000000 0.50000000 0.29807692 1.0 0.50000000 0.50000000 0.30769231 1.0 0.50000000 0.50000000 0.31730769 1.0 0.50000000 0.50000000 0.32692308 1.0 0.50000000 0.50000000 0.33653846 1.0 0.50000000 0.50000000 0.34615385 1.0 0.50000000 0.50000000 0.35576923 1.0 0.50000000 0.50000000 0.36538462 1.0 0.50000000 0.50000000 0.37500000 1.0 0.50000000 0.50000000 0.38461538 1.0 0.50000000 0.50000000 0.39423077 1.0 0.50000000 0.50000000 0.40384615 1.0 0.50000000 0.50000000 0.41346154 1.0 0.50000000 0.50000000 0.42307692 1.0 0.50000000 0.50000000 0.43269231 1.0 0.50000000 0.50000000 0.44230769 1.0 0.50000000 0.50000000 0.45192308 1.0 0.50000000 0.50000000 0.46153846 1.0 0.50000000 0.50000000 0.47115385 1.0 0.50000000 0.50000000 0.48076923 1.0 0.50000000 0.50000000 0.49038462 1.0 0.50000000 0.50000000 0.50000000 1.0