! Pwscf input file created with ciftopw.py ! Compound: CuAgF3 &control calculation = 'bands' prefix = 'CuAgF3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.5422143748343000 celldm(2) = 1.0002688798465591 celldm(3) = 1.4522738272357361 celldm(4) = 0.0161959473185760 celldm(5) = 0.0065798438007563 celldm(6) = 0.0609788564316969 nat = 20 ntyp = 3 ecutwfc = 50.00000000 ecutrho = 317.00000000 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 F 18.9984 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF Cu 63.5460 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF Ag 107.8682 Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 236 0.50000000 0.00000000 0.00000000 1.0 0.48275862 0.00000000 -0.00000000 1.0 0.46551724 0.00000000 -0.00000000 1.0 0.44827586 0.00000000 -0.00000000 1.0 0.43103448 -0.00000000 -0.00000000 1.0 0.41379310 0.00000000 -0.00000000 1.0 0.39655172 0.00000000 0.00000000 1.0 0.37931034 0.00000000 -0.00000000 1.0 0.36206897 0.00000000 -0.00000000 1.0 0.34482759 0.00000000 0.00000000 1.0 0.32758621 -0.00000000 -0.00000000 1.0 0.31034483 0.00000000 0.00000000 1.0 0.29310345 0.00000000 0.00000000 1.0 0.27586207 0.00000000 0.00000000 1.0 0.25862069 0.00000000 0.00000000 1.0 0.24137931 0.00000000 -0.00000000 1.0 0.22413793 0.00000000 -0.00000000 1.0 0.20689655 0.00000000 0.00000000 1.0 0.18965517 0.00000000 0.00000000 1.0 0.17241379 -0.00000000 -0.00000000 1.0 0.15517241 -0.00000000 -0.00000000 1.0 0.13793103 0.00000000 0.00000000 1.0 0.12068966 0.00000000 -0.00000000 1.0 0.10344828 0.00000000 -0.00000000 1.0 0.08620690 0.00000000 -0.00000000 1.0 0.06896552 0.00000000 -0.00000000 1.0 0.05172414 -0.00000000 0.00000000 1.0 0.03448276 0.00000000 0.00000000 1.0 0.01724138 -0.00000000 -0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01724138 0.00000000 1.0 0.00000000 0.03448276 0.00000000 1.0 0.00000000 0.05172414 0.00000000 1.0 0.00000000 0.06896552 0.00000000 1.0 0.00000000 0.08620690 0.00000000 1.0 0.00000000 0.10344828 0.00000000 1.0 0.00000000 0.12068966 0.00000000 1.0 0.00000000 0.13793103 0.00000000 1.0 0.00000000 0.15517241 0.00000000 1.0 0.00000000 0.17241379 0.00000000 1.0 0.00000000 0.18965517 0.00000000 1.0 0.00000000 0.20689655 0.00000000 1.0 0.00000000 0.22413793 0.00000000 1.0 0.00000000 0.24137931 0.00000000 1.0 0.00000000 0.25862069 0.00000000 1.0 0.00000000 0.27586207 0.00000000 1.0 0.00000000 0.29310345 0.00000000 1.0 0.00000000 0.31034483 0.00000000 1.0 0.00000000 0.32758621 0.00000000 1.0 0.00000000 0.34482759 0.00000000 1.0 0.00000000 0.36206897 0.00000000 1.0 0.00000000 0.37931034 0.00000000 1.0 0.00000000 0.39655172 0.00000000 1.0 0.00000000 0.41379310 0.00000000 1.0 0.00000000 0.43103448 0.00000000 1.0 0.00000000 0.44827586 0.00000000 1.0 0.00000000 0.46551724 0.00000000 1.0 0.00000000 0.48275862 0.00000000 1.0 0.00000000 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 0.02500000 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.07500000 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.12500000 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.17500000 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.22500000 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.27500000 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.32500000 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.37500000 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.42500000 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.47500000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48571429 0.00000000 0.48571429 1.0 0.47142857 0.00000000 0.47142857 1.0 0.45714286 0.00000000 0.45714286 1.0 0.44285714 0.00000000 0.44285714 1.0 0.42857143 -0.00000000 0.42857143 1.0 0.41428571 0.00000000 0.41428571 1.0 0.40000000 0.00000000 0.40000000 1.0 0.38571429 -0.00000000 0.38571429 1.0 0.37142857 0.00000000 0.37142857 1.0 0.35714286 -0.00000000 0.35714286 1.0 0.34285714 0.00000000 0.34285714 1.0 0.32857143 0.00000000 0.32857143 1.0 0.31428571 0.00000000 0.31428571 1.0 0.30000000 0.00000000 0.30000000 1.0 0.28571429 0.00000000 0.28571429 1.0 0.27142857 0.00000000 0.27142857 1.0 0.25714286 -0.00000000 0.25714286 1.0 0.24285714 -0.00000000 0.24285714 1.0 0.22857143 0.00000000 0.22857143 1.0 0.21428571 -0.00000000 0.21428571 1.0 0.20000000 0.00000000 0.20000000 1.0 0.18571429 0.00000000 0.18571429 1.0 0.17142857 0.00000000 0.17142857 1.0 0.15714286 0.00000000 0.15714286 1.0 0.14285714 -0.00000000 0.14285714 1.0 0.12857143 -0.00000000 0.12857143 1.0 0.11428571 0.00000000 0.11428571 1.0 0.10000000 0.00000000 0.10000000 1.0 0.08571429 0.00000000 0.08571429 1.0 0.07142857 -0.00000000 0.07142857 1.0 0.05714286 0.00000000 0.05714286 1.0 0.04285714 0.00000000 0.04285714 1.0 0.02857143 -0.00000000 0.02857143 1.0 0.01428571 -0.00000000 0.01428571 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.01470588 0.01470588 1.0 0.00000000 0.02941176 0.02941176 1.0 0.00000000 0.04411765 0.04411765 1.0 0.00000000 0.05882353 0.05882353 1.0 0.00000000 0.07352941 0.07352941 1.0 0.00000000 0.08823529 0.08823529 1.0 0.00000000 0.10294118 0.10294118 1.0 0.00000000 0.11764706 0.11764706 1.0 0.00000000 0.13235294 0.13235294 1.0 0.00000000 0.14705882 0.14705882 1.0 0.00000000 0.16176471 0.16176471 1.0 0.00000000 0.17647059 0.17647059 1.0 0.00000000 0.19117647 0.19117647 1.0 0.00000000 0.20588235 0.20588235 1.0 0.00000000 0.22058824 0.22058824 1.0 0.00000000 0.23529412 0.23529412 1.0 0.00000000 0.25000000 0.25000000 1.0 0.00000000 0.26470588 0.26470588 1.0 0.00000000 0.27941176 0.27941176 1.0 0.00000000 0.29411765 0.29411765 1.0 0.00000000 0.30882353 0.30882353 1.0 0.00000000 0.32352941 0.32352941 1.0 0.00000000 0.33823529 0.33823529 1.0 0.00000000 0.35294118 0.35294118 1.0 0.00000000 0.36764706 0.36764706 1.0 0.00000000 0.38235294 0.38235294 1.0 0.00000000 0.39705882 0.39705882 1.0 0.00000000 0.41176471 0.41176471 1.0 0.00000000 0.42647059 0.42647059 1.0 0.00000000 0.44117647 0.44117647 1.0 0.00000000 0.45588235 0.45588235 1.0 0.00000000 0.47058824 0.47058824 1.0 0.00000000 0.48529412 0.48529412 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.48837209 0.48837209 0.48837209 1.0 0.47674419 0.47674419 0.47674419 1.0 0.46511628 0.46511628 0.46511628 1.0 0.45348837 0.45348837 0.45348837 1.0 0.44186047 0.44186047 0.44186047 1.0 0.43023256 0.43023256 0.43023256 1.0 0.41860465 0.41860465 0.41860465 1.0 0.40697674 0.40697674 0.40697674 1.0 0.39534884 0.39534884 0.39534884 1.0 0.38372093 0.38372093 0.38372093 1.0 0.37209302 0.37209302 0.37209302 1.0 0.36046512 0.36046512 0.36046512 1.0 0.34883721 0.34883721 0.34883721 1.0 0.33720930 0.33720930 0.33720930 1.0 0.32558140 0.32558140 0.32558140 1.0 0.31395349 0.31395349 0.31395349 1.0 0.30232558 0.30232558 0.30232558 1.0 0.29069767 0.29069767 0.29069767 1.0 0.27906977 0.27906977 0.27906977 1.0 0.26744186 0.26744186 0.26744186 1.0 0.25581395 0.25581395 0.25581395 1.0 0.24418605 0.24418605 0.24418605 1.0 0.23255814 0.23255814 0.23255814 1.0 0.22093023 0.22093023 0.22093023 1.0 0.20930233 0.20930233 0.20930233 1.0 0.19767442 0.19767442 0.19767442 1.0 0.18604651 0.18604651 0.18604651 1.0 0.17441860 0.17441860 0.17441860 1.0 0.16279070 0.16279070 0.16279070 1.0 0.15116279 0.15116279 0.15116279 1.0 0.13953488 0.13953488 0.13953488 1.0 0.12790698 0.12790698 0.12790698 1.0 0.11627907 0.11627907 0.11627907 1.0 0.10465116 0.10465116 0.10465116 1.0 0.09302326 0.09302326 0.09302326 1.0 0.08139535 0.08139535 0.08139535 1.0 0.06976744 0.06976744 0.06976744 1.0 0.05813953 0.05813953 0.05813953 1.0 0.04651163 0.04651163 0.04651163 1.0 0.03488372 0.03488372 0.03488372 1.0 0.02325581 0.02325581 0.02325581 1.0 0.01162791 0.01162791 0.01162791 1.0 0.00000000 0.00000000 0.00000000 1.0