! Pwscf input file created with ciftopw.py ! Compound: NbPO5 &control calculation = 'bands' prefix = 'NbPO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 12.1023721513527001 celldm(2) = 1.0000000000000000 celldm(3) = 0.6435832175257249 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 14 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Nb 92.9064 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 296 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.02000000 0.00000000 1.0 0.00000000 0.04000000 0.00000000 1.0 0.00000000 0.06000000 0.00000000 1.0 0.00000000 0.08000000 0.00000000 1.0 0.00000000 0.10000000 0.00000000 1.0 0.00000000 0.12000000 0.00000000 1.0 0.00000000 0.14000000 0.00000000 1.0 0.00000000 0.16000000 0.00000000 1.0 0.00000000 0.18000000 0.00000000 1.0 0.00000000 0.20000000 0.00000000 1.0 0.00000000 0.22000000 0.00000000 1.0 0.00000000 0.24000000 0.00000000 1.0 0.00000000 0.26000000 0.00000000 1.0 0.00000000 0.28000000 0.00000000 1.0 0.00000000 0.30000000 0.00000000 1.0 0.00000000 0.32000000 0.00000000 1.0 0.00000000 0.34000000 0.00000000 1.0 0.00000000 0.36000000 0.00000000 1.0 0.00000000 0.38000000 0.00000000 1.0 0.00000000 0.40000000 0.00000000 1.0 0.00000000 0.42000000 0.00000000 1.0 0.00000000 0.44000000 0.00000000 1.0 0.00000000 0.46000000 0.00000000 1.0 0.00000000 0.48000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.02000000 0.50000000 0.00000000 1.0 0.04000000 0.50000000 0.00000000 1.0 0.06000000 0.50000000 0.00000000 1.0 0.08000000 0.50000000 0.00000000 1.0 0.10000000 0.50000000 0.00000000 1.0 0.12000000 0.50000000 0.00000000 1.0 0.14000000 0.50000000 0.00000000 1.0 0.16000000 0.50000000 0.00000000 1.0 0.18000000 0.50000000 0.00000000 1.0 0.20000000 0.50000000 0.00000000 1.0 0.22000000 0.50000000 0.00000000 1.0 0.24000000 0.50000000 0.00000000 1.0 0.26000000 0.50000000 0.00000000 1.0 0.28000000 0.50000000 0.00000000 1.0 0.30000000 0.50000000 0.00000000 1.0 0.32000000 0.50000000 0.00000000 1.0 0.34000000 0.50000000 0.00000000 1.0 0.36000000 0.50000000 0.00000000 1.0 0.38000000 0.50000000 0.00000000 1.0 0.40000000 0.50000000 0.00000000 1.0 0.42000000 0.50000000 0.00000000 1.0 0.44000000 0.50000000 0.00000000 1.0 0.46000000 0.50000000 0.00000000 1.0 0.48000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.48571429 0.48571429 0.00000000 1.0 0.47142857 0.47142857 0.00000000 1.0 0.45714286 0.45714286 0.00000000 1.0 0.44285714 0.44285714 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.41428571 0.41428571 0.00000000 1.0 0.40000000 0.40000000 0.00000000 1.0 0.38571429 0.38571429 0.00000000 1.0 0.37142857 0.37142857 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.34285714 0.34285714 0.00000000 1.0 0.32857143 0.32857143 0.00000000 1.0 0.31428571 0.31428571 0.00000000 1.0 0.30000000 0.30000000 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.27142857 0.27142857 0.00000000 1.0 0.25714286 0.25714286 0.00000000 1.0 0.24285714 0.24285714 0.00000000 1.0 0.22857143 0.22857143 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.20000000 0.20000000 0.00000000 1.0 0.18571429 0.18571429 0.00000000 1.0 0.17142857 0.17142857 0.00000000 1.0 0.15714286 0.15714286 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.12857143 0.12857143 0.00000000 1.0 0.11428571 0.11428571 0.00000000 1.0 0.10000000 0.10000000 0.00000000 1.0 0.08571429 0.08571429 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.05714286 0.05714286 0.00000000 1.0 0.04285714 0.04285714 0.00000000 1.0 0.02857143 0.02857143 0.00000000 1.0 0.01428571 0.01428571 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01282051 1.0 0.00000000 0.00000000 0.02564103 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.05128205 1.0 0.00000000 0.00000000 0.06410256 1.0 0.00000000 0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.08974359 1.0 0.00000000 0.00000000 0.10256410 1.0 0.00000000 0.00000000 0.11538462 1.0 0.00000000 0.00000000 0.12820513 1.0 0.00000000 0.00000000 0.14102564 1.0 0.00000000 0.00000000 0.15384615 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.17948718 1.0 0.00000000 0.00000000 0.19230769 1.0 0.00000000 0.00000000 0.20512821 1.0 0.00000000 0.00000000 0.21794872 1.0 0.00000000 0.00000000 0.23076923 1.0 0.00000000 0.00000000 0.24358974 1.0 0.00000000 0.00000000 0.25641026 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 0.00000000 0.28205128 1.0 0.00000000 0.00000000 0.29487179 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.32051282 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.35897436 1.0 0.00000000 0.00000000 0.37179487 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 0.00000000 0.39743590 1.0 0.00000000 0.00000000 0.41025641 1.0 0.00000000 0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.43589744 1.0 0.00000000 0.00000000 0.44871795 1.0 0.00000000 0.00000000 0.46153846 1.0 0.00000000 0.00000000 0.47435897 1.0 0.00000000 0.00000000 0.48717949 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.02000000 0.50000000 1.0 0.00000000 0.04000000 0.50000000 1.0 0.00000000 0.06000000 0.50000000 1.0 0.00000000 0.08000000 0.50000000 1.0 0.00000000 0.10000000 0.50000000 1.0 0.00000000 0.12000000 0.50000000 1.0 0.00000000 0.14000000 0.50000000 1.0 0.00000000 0.16000000 0.50000000 1.0 0.00000000 0.18000000 0.50000000 1.0 0.00000000 0.20000000 0.50000000 1.0 0.00000000 0.22000000 0.50000000 1.0 0.00000000 0.24000000 0.50000000 1.0 0.00000000 0.26000000 0.50000000 1.0 0.00000000 0.28000000 0.50000000 1.0 0.00000000 0.30000000 0.50000000 1.0 0.00000000 0.32000000 0.50000000 1.0 0.00000000 0.34000000 0.50000000 1.0 0.00000000 0.36000000 0.50000000 1.0 0.00000000 0.38000000 0.50000000 1.0 0.00000000 0.40000000 0.50000000 1.0 0.00000000 0.42000000 0.50000000 1.0 0.00000000 0.44000000 0.50000000 1.0 0.00000000 0.46000000 0.50000000 1.0 0.00000000 0.48000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.02000000 0.50000000 0.50000000 1.0 0.04000000 0.50000000 0.50000000 1.0 0.06000000 0.50000000 0.50000000 1.0 0.08000000 0.50000000 0.50000000 1.0 0.10000000 0.50000000 0.50000000 1.0 0.12000000 0.50000000 0.50000000 1.0 0.14000000 0.50000000 0.50000000 1.0 0.16000000 0.50000000 0.50000000 1.0 0.18000000 0.50000000 0.50000000 1.0 0.20000000 0.50000000 0.50000000 1.0 0.22000000 0.50000000 0.50000000 1.0 0.24000000 0.50000000 0.50000000 1.0 0.26000000 0.50000000 0.50000000 1.0 0.28000000 0.50000000 0.50000000 1.0 0.30000000 0.50000000 0.50000000 1.0 0.32000000 0.50000000 0.50000000 1.0 0.34000000 0.50000000 0.50000000 1.0 0.36000000 0.50000000 0.50000000 1.0 0.38000000 0.50000000 0.50000000 1.0 0.40000000 0.50000000 0.50000000 1.0 0.42000000 0.50000000 0.50000000 1.0 0.44000000 0.50000000 0.50000000 1.0 0.46000000 0.50000000 0.50000000 1.0 0.48000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48571429 0.48571429 0.50000000 1.0 0.47142857 0.47142857 0.50000000 1.0 0.45714286 0.45714286 0.50000000 1.0 0.44285714 0.44285714 0.50000000 1.0 0.42857143 0.42857143 0.50000000 1.0 0.41428571 0.41428571 0.50000000 1.0 0.40000000 0.40000000 0.50000000 1.0 0.38571429 0.38571429 0.50000000 1.0 0.37142857 0.37142857 0.50000000 1.0 0.35714286 0.35714286 0.50000000 1.0 0.34285714 0.34285714 0.50000000 1.0 0.32857143 0.32857143 0.50000000 1.0 0.31428571 0.31428571 0.50000000 1.0 0.30000000 0.30000000 0.50000000 1.0 0.28571429 0.28571429 0.50000000 1.0 0.27142857 0.27142857 0.50000000 1.0 0.25714286 0.25714286 0.50000000 1.0 0.24285714 0.24285714 0.50000000 1.0 0.22857143 0.22857143 0.50000000 1.0 0.21428571 0.21428571 0.50000000 1.0 0.20000000 0.20000000 0.50000000 1.0 0.18571429 0.18571429 0.50000000 1.0 0.17142857 0.17142857 0.50000000 1.0 0.15714286 0.15714286 0.50000000 1.0 0.14285714 0.14285714 0.50000000 1.0 0.12857143 0.12857143 0.50000000 1.0 0.11428571 0.11428571 0.50000000 1.0 0.10000000 0.10000000 0.50000000 1.0 0.08571429 0.08571429 0.50000000 1.0 0.07142857 0.07142857 0.50000000 1.0 0.05714286 0.05714286 0.50000000 1.0 0.04285714 0.04285714 0.50000000 1.0 0.02857143 0.02857143 0.50000000 1.0 0.01428571 0.01428571 0.50000000 1.0 -0.00000000 -0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01282051 1.0 0.00000000 0.50000000 0.02564103 1.0 0.00000000 0.50000000 0.03846154 1.0 0.00000000 0.50000000 0.05128205 1.0 0.00000000 0.50000000 0.06410256 1.0 0.00000000 0.50000000 0.07692308 1.0 0.00000000 0.50000000 0.08974359 1.0 0.00000000 0.50000000 0.10256410 1.0 0.00000000 0.50000000 0.11538462 1.0 0.00000000 0.50000000 0.12820513 1.0 0.00000000 0.50000000 0.14102564 1.0 0.00000000 0.50000000 0.15384615 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.17948718 1.0 0.00000000 0.50000000 0.19230769 1.0 0.00000000 0.50000000 0.20512821 1.0 0.00000000 0.50000000 0.21794872 1.0 0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.24358974 1.0 0.00000000 0.50000000 0.25641026 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.28205128 1.0 0.00000000 0.50000000 0.29487179 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.32051282 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.35897436 1.0 0.00000000 0.50000000 0.37179487 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.39743590 1.0 0.00000000 0.50000000 0.41025641 1.0 0.00000000 0.50000000 0.42307692 1.0 0.00000000 0.50000000 0.43589744 1.0 0.00000000 0.50000000 0.44871795 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.47435897 1.0 0.00000000 0.50000000 0.48717949 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.01282051 1.0 0.50000000 0.50000000 0.02564103 1.0 0.50000000 0.50000000 0.03846154 1.0 0.50000000 0.50000000 0.05128205 1.0 0.50000000 0.50000000 0.06410256 1.0 0.50000000 0.50000000 0.07692308 1.0 0.50000000 0.50000000 0.08974359 1.0 0.50000000 0.50000000 0.10256410 1.0 0.50000000 0.50000000 0.11538462 1.0 0.50000000 0.50000000 0.12820513 1.0 0.50000000 0.50000000 0.14102564 1.0 0.50000000 0.50000000 0.15384615 1.0 0.50000000 0.50000000 0.16666667 1.0 0.50000000 0.50000000 0.17948718 1.0 0.50000000 0.50000000 0.19230769 1.0 0.50000000 0.50000000 0.20512821 1.0 0.50000000 0.50000000 0.21794872 1.0 0.50000000 0.50000000 0.23076923 1.0 0.50000000 0.50000000 0.24358974 1.0 0.50000000 0.50000000 0.25641026 1.0 0.50000000 0.50000000 0.26923077 1.0 0.50000000 0.50000000 0.28205128 1.0 0.50000000 0.50000000 0.29487179 1.0 0.50000000 0.50000000 0.30769231 1.0 0.50000000 0.50000000 0.32051282 1.0 0.50000000 0.50000000 0.33333333 1.0 0.50000000 0.50000000 0.34615385 1.0 0.50000000 0.50000000 0.35897436 1.0 0.50000000 0.50000000 0.37179487 1.0 0.50000000 0.50000000 0.38461538 1.0 0.50000000 0.50000000 0.39743590 1.0 0.50000000 0.50000000 0.41025641 1.0 0.50000000 0.50000000 0.42307692 1.0 0.50000000 0.50000000 0.43589744 1.0 0.50000000 0.50000000 0.44871795 1.0 0.50000000 0.50000000 0.46153846 1.0 0.50000000 0.50000000 0.47435897 1.0 0.50000000 0.50000000 0.48717949 1.0 0.50000000 0.50000000 0.50000000 1.0