! Pwscf input file created with ciftopw.py ! Compound: Hf3Si3Ni2 &control calculation = 'bands' prefix = 'Hf3Si3Ni2' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.9966149824047825 celldm(2) = 1.0000000000000000 celldm(3) = 2.4580427552943469 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.7377677817527318 nat = 16 ntyp = 3 ecutwfc = 48.00000000 ecutrho = 266.00000000 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 Hf 178.4900 Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ni 58.6934 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF Si 28.0855 Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 330 0.00000000 0.00000000 0.00000000 1.0 0.00599428 0.00599428 0.00000000 1.0 0.01198856 0.01198856 0.00000000 1.0 0.01798284 0.01798284 0.00000000 1.0 0.02397712 0.02397712 0.00000000 1.0 0.02997140 0.02997140 0.00000000 1.0 0.03596568 0.03596568 0.00000000 1.0 0.04195996 0.04195996 0.00000000 1.0 0.04795424 0.04795424 0.00000000 1.0 0.05394852 0.05394852 0.00000000 1.0 0.05994280 0.05994280 0.00000000 1.0 0.06593708 0.06593708 0.00000000 1.0 0.07193136 0.07193136 0.00000000 1.0 0.07792564 0.07792564 0.00000000 1.0 0.08391992 0.08391992 0.00000000 1.0 0.08991420 0.08991420 0.00000000 1.0 0.09590848 0.09590848 0.00000000 1.0 0.10190276 0.10190276 0.00000000 1.0 0.10789704 0.10789704 0.00000000 1.0 0.11389132 0.11389132 0.00000000 1.0 0.11988560 0.11988560 0.00000000 1.0 0.12587988 0.12587988 0.00000000 1.0 0.13187416 0.13187416 0.00000000 1.0 0.13786844 0.13786844 0.00000000 1.0 0.14386272 0.14386272 0.00000000 1.0 0.14985700 0.14985700 0.00000000 1.0 0.15585128 0.15585128 0.00000000 1.0 0.16184556 0.16184556 0.00000000 1.0 0.16783984 0.16783984 0.00000000 1.0 0.17383412 0.17383412 0.00000000 1.0 0.17982840 0.17982840 0.00000000 1.0 0.18582268 0.18582268 0.00000000 1.0 0.19181696 0.19181696 0.00000000 1.0 0.19781124 0.19781124 0.00000000 1.0 0.20380552 0.20380552 0.00000000 1.0 0.20979980 0.20979980 0.00000000 1.0 0.21579408 0.21579408 0.00000000 1.0 0.22178836 0.22178836 0.00000000 1.0 0.22778264 0.22778264 0.00000000 1.0 0.23377692 0.23377692 0.00000000 1.0 0.23977120 0.23977120 0.00000000 1.0 0.24576548 0.24576548 0.00000000 1.0 0.25175976 0.25175976 0.00000000 1.0 0.25775404 0.25775404 0.00000000 1.0 0.26374832 0.26374832 0.00000000 1.0 0.26974260 0.26974260 0.00000000 1.0 0.27573688 0.27573688 0.00000000 1.0 0.28173116 0.28173116 0.00000000 1.0 0.28772544 0.28772544 0.00000000 1.0 0.28772544 0.28772544 0.00000000 1.0 0.27174069 0.29951847 0.00000000 1.0 0.25575595 0.31131150 0.00000000 1.0 0.23977120 0.32310453 0.00000000 1.0 0.22378645 0.33489756 0.00000000 1.0 0.20780171 0.34669060 0.00000000 1.0 0.19181696 0.35848363 0.00000000 1.0 0.17583221 0.37027666 0.00000000 1.0 0.15984747 0.38206969 0.00000000 1.0 0.14386272 0.39386272 0.00000000 1.0 0.12787797 0.40565575 0.00000000 1.0 0.11189323 0.41744878 0.00000000 1.0 0.09590848 0.42924181 0.00000000 1.0 0.07992373 0.44103484 0.00000000 1.0 0.06393899 0.45282788 0.00000000 1.0 0.04795424 0.46462091 0.00000000 1.0 0.03196949 0.47641394 0.00000000 1.0 0.01598475 0.48820697 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.03846154 1.0 0.00000000 0.50000000 0.07692308 1.0 0.00000000 0.50000000 0.11538462 1.0 0.00000000 0.50000000 0.15384615 1.0 0.00000000 0.50000000 0.19230769 1.0 0.00000000 0.50000000 0.23076923 1.0 0.00000000 0.50000000 0.26923077 1.0 0.00000000 0.50000000 0.30769231 1.0 0.00000000 0.50000000 0.34615385 1.0 0.00000000 0.50000000 0.38461538 1.0 0.00000000 0.50000000 0.42307692 1.0 0.00000000 0.50000000 0.46153846 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01598475 0.48820697 0.50000000 1.0 0.03196949 0.47641394 0.50000000 1.0 0.04795424 0.46462091 0.50000000 1.0 0.06393899 0.45282788 0.50000000 1.0 0.07992373 0.44103484 0.50000000 1.0 0.09590848 0.42924181 0.50000000 1.0 0.11189323 0.41744878 0.50000000 1.0 0.12787797 0.40565575 0.50000000 1.0 0.14386272 0.39386272 0.50000000 1.0 0.15984747 0.38206969 0.50000000 1.0 0.17583221 0.37027666 0.50000000 1.0 0.19181696 0.35848363 0.50000000 1.0 0.20780171 0.34669060 0.50000000 1.0 0.22378645 0.33489756 0.50000000 1.0 0.23977120 0.32310453 0.50000000 1.0 0.25575595 0.31131150 0.50000000 1.0 0.27174069 0.29951847 0.50000000 1.0 0.28772544 0.28772544 0.50000000 1.0 0.28772544 0.28772544 0.50000000 1.0 0.28173116 0.28173116 0.50000000 1.0 0.27573688 0.27573688 0.50000000 1.0 0.26974260 0.26974260 0.50000000 1.0 0.26374832 0.26374832 0.50000000 1.0 0.25775404 0.25775404 0.50000000 1.0 0.25175976 0.25175976 0.50000000 1.0 0.24576548 0.24576548 0.50000000 1.0 0.23977120 0.23977120 0.50000000 1.0 0.23377692 0.23377692 0.50000000 1.0 0.22778264 0.22778264 0.50000000 1.0 0.22178836 0.22178836 0.50000000 1.0 0.21579408 0.21579408 0.50000000 1.0 0.20979980 0.20979980 0.50000000 1.0 0.20380552 0.20380552 0.50000000 1.0 0.19781124 0.19781124 0.50000000 1.0 0.19181696 0.19181696 0.50000000 1.0 0.18582268 0.18582268 0.50000000 1.0 0.17982840 0.17982840 0.50000000 1.0 0.17383412 0.17383412 0.50000000 1.0 0.16783984 0.16783984 0.50000000 1.0 0.16184556 0.16184556 0.50000000 1.0 0.15585128 0.15585128 0.50000000 1.0 0.14985700 0.14985700 0.50000000 1.0 0.14386272 0.14386272 0.50000000 1.0 0.13786844 0.13786844 0.50000000 1.0 0.13187416 0.13187416 0.50000000 1.0 0.12587988 0.12587988 0.50000000 1.0 0.11988560 0.11988560 0.50000000 1.0 0.11389132 0.11389132 0.50000000 1.0 0.10789704 0.10789704 0.50000000 1.0 0.10190276 0.10190276 0.50000000 1.0 0.09590848 0.09590848 0.50000000 1.0 0.08991420 0.08991420 0.50000000 1.0 0.08391992 0.08391992 0.50000000 1.0 0.07792564 0.07792564 0.50000000 1.0 0.07193136 0.07193136 0.50000000 1.0 0.06593708 0.06593708 0.50000000 1.0 0.05994280 0.05994280 0.50000000 1.0 0.05394852 0.05394852 0.50000000 1.0 0.04795424 0.04795424 0.50000000 1.0 0.04195996 0.04195996 0.50000000 1.0 0.03596568 0.03596568 0.50000000 1.0 0.02997140 0.02997140 0.50000000 1.0 0.02397712 0.02397712 0.50000000 1.0 0.01798284 0.01798284 0.50000000 1.0 0.01198856 0.01198856 0.50000000 1.0 0.00599428 0.00599428 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.46153846 1.0 0.00000000 -0.00000000 0.42307692 1.0 0.00000000 0.00000000 0.38461538 1.0 0.00000000 -0.00000000 0.34615385 1.0 0.00000000 0.00000000 0.30769231 1.0 0.00000000 0.00000000 0.26923077 1.0 0.00000000 -0.00000000 0.23076923 1.0 0.00000000 -0.00000000 0.19230769 1.0 0.00000000 -0.00000000 0.15384615 1.0 -0.00000000 0.00000000 0.11538462 1.0 0.00000000 -0.00000000 0.07692308 1.0 0.00000000 0.00000000 0.03846154 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01562500 0.01562500 0.00000000 1.0 -0.03125000 0.03125000 0.00000000 1.0 -0.04687500 0.04687500 0.00000000 1.0 -0.06250000 0.06250000 0.00000000 1.0 -0.07812500 0.07812500 0.00000000 1.0 -0.09375000 0.09375000 0.00000000 1.0 -0.10937500 0.10937500 0.00000000 1.0 -0.12500000 0.12500000 0.00000000 1.0 -0.14062500 0.14062500 0.00000000 1.0 -0.15625000 0.15625000 0.00000000 1.0 -0.17187500 0.17187500 0.00000000 1.0 -0.18750000 0.18750000 0.00000000 1.0 -0.20312500 0.20312500 0.00000000 1.0 -0.21875000 0.21875000 0.00000000 1.0 -0.23437500 0.23437500 0.00000000 1.0 -0.25000000 0.25000000 0.00000000 1.0 -0.26562500 0.26562500 0.00000000 1.0 -0.28125000 0.28125000 0.00000000 1.0 -0.29687500 0.29687500 0.00000000 1.0 -0.31250000 0.31250000 0.00000000 1.0 -0.32812500 0.32812500 0.00000000 1.0 -0.34375000 0.34375000 0.00000000 1.0 -0.35937500 0.35937500 0.00000000 1.0 -0.37500000 0.37500000 0.00000000 1.0 -0.39062500 0.39062500 0.00000000 1.0 -0.40625000 0.40625000 0.00000000 1.0 -0.42187500 0.42187500 0.00000000 1.0 -0.43750000 0.43750000 0.00000000 1.0 -0.45312500 0.45312500 0.00000000 1.0 -0.46875000 0.46875000 0.00000000 1.0 -0.48437500 0.48437500 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49393501 0.50606499 0.00000000 1.0 -0.48787003 0.51212997 0.00000000 1.0 -0.48180504 0.51819496 0.00000000 1.0 -0.47574005 0.52425995 0.00000000 1.0 -0.46967506 0.53032494 0.00000000 1.0 -0.46361008 0.53638992 0.00000000 1.0 -0.45754509 0.54245491 0.00000000 1.0 -0.45148010 0.54851990 0.00000000 1.0 -0.44541511 0.55458489 0.00000000 1.0 -0.43935013 0.56064987 0.00000000 1.0 -0.43328514 0.56671486 0.00000000 1.0 -0.42722015 0.57277985 0.00000000 1.0 -0.42115516 0.57884484 0.00000000 1.0 -0.41509018 0.58490982 0.00000000 1.0 -0.40902519 0.59097481 0.00000000 1.0 -0.40296020 0.59703980 0.00000000 1.0 -0.39689521 0.60310479 0.00000000 1.0 -0.39083023 0.60916977 0.00000000 1.0 -0.38476524 0.61523476 0.00000000 1.0 -0.37870025 0.62129975 0.00000000 1.0 -0.37263526 0.62736474 0.00000000 1.0 -0.36657028 0.63342972 0.00000000 1.0 -0.36050529 0.63949471 0.00000000 1.0 -0.35444030 0.64555970 0.00000000 1.0 -0.34837531 0.65162469 0.00000000 1.0 -0.34231033 0.65768967 0.00000000 1.0 -0.33624534 0.66375466 0.00000000 1.0 -0.33018035 0.66981965 0.00000000 1.0 -0.32411536 0.67588464 0.00000000 1.0 -0.31805038 0.68194962 0.00000000 1.0 -0.31198539 0.68801461 0.00000000 1.0 -0.30592040 0.69407960 0.00000000 1.0 -0.29985542 0.70014458 0.00000000 1.0 -0.29379043 0.70620957 0.00000000 1.0 -0.28772544 0.71227456 0.00000000 1.0 -0.28772544 0.71227456 0.00000000 1.0 -0.28772544 0.71227456 0.03846154 1.0 -0.28772544 0.71227456 0.07692308 1.0 -0.28772544 0.71227456 0.11538462 1.0 -0.28772544 0.71227456 0.15384615 1.0 -0.28772544 0.71227456 0.19230769 1.0 -0.28772544 0.71227456 0.23076923 1.0 -0.28772544 0.71227456 0.26923077 1.0 -0.28772544 0.71227456 0.30769231 1.0 -0.28772544 0.71227456 0.34615385 1.0 -0.28772544 0.71227456 0.38461538 1.0 -0.28772544 0.71227456 0.42307692 1.0 -0.28772544 0.71227456 0.46153846 1.0 -0.28772544 0.71227456 0.50000000 1.0 -0.28772544 0.71227456 0.50000000 1.0 -0.29379043 0.70620957 0.50000000 1.0 -0.29985542 0.70014458 0.50000000 1.0 -0.30592040 0.69407960 0.50000000 1.0 -0.31198539 0.68801461 0.50000000 1.0 -0.31805038 0.68194962 0.50000000 1.0 -0.32411536 0.67588464 0.50000000 1.0 -0.33018035 0.66981965 0.50000000 1.0 -0.33624534 0.66375466 0.50000000 1.0 -0.34231033 0.65768967 0.50000000 1.0 -0.34837531 0.65162469 0.50000000 1.0 -0.35444030 0.64555970 0.50000000 1.0 -0.36050529 0.63949471 0.50000000 1.0 -0.36657028 0.63342972 0.50000000 1.0 -0.37263526 0.62736474 0.50000000 1.0 -0.37870025 0.62129975 0.50000000 1.0 -0.38476524 0.61523476 0.50000000 1.0 -0.39083023 0.60916977 0.50000000 1.0 -0.39689521 0.60310479 0.50000000 1.0 -0.40296020 0.59703980 0.50000000 1.0 -0.40902519 0.59097481 0.50000000 1.0 -0.41509018 0.58490982 0.50000000 1.0 -0.42115516 0.57884484 0.50000000 1.0 -0.42722015 0.57277985 0.50000000 1.0 -0.43328514 0.56671486 0.50000000 1.0 -0.43935013 0.56064987 0.50000000 1.0 -0.44541511 0.55458489 0.50000000 1.0 -0.45148010 0.54851990 0.50000000 1.0 -0.45754509 0.54245491 0.50000000 1.0 -0.46361008 0.53638992 0.50000000 1.0 -0.46967506 0.53032494 0.50000000 1.0 -0.47574005 0.52425995 0.50000000 1.0 -0.48180504 0.51819496 0.50000000 1.0 -0.48787003 0.51212997 0.50000000 1.0 -0.49393501 0.50606499 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.46153846 1.0 -0.50000000 0.50000000 0.42307692 1.0 -0.50000000 0.50000000 0.38461538 1.0 -0.50000000 0.50000000 0.34615385 1.0 -0.50000000 0.50000000 0.30769231 1.0 -0.50000000 0.50000000 0.26923077 1.0 -0.50000000 0.50000000 0.23076923 1.0 -0.50000000 0.50000000 0.19230769 1.0 -0.50000000 0.50000000 0.15384615 1.0 -0.50000000 0.50000000 0.11538462 1.0 -0.50000000 0.50000000 0.07692308 1.0 -0.50000000 0.50000000 0.03846154 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.01562500 0.01562500 0.50000000 1.0 -0.03125000 0.03125000 0.50000000 1.0 -0.04687500 0.04687500 0.50000000 1.0 -0.06250000 0.06250000 0.50000000 1.0 -0.07812500 0.07812500 0.50000000 1.0 -0.09375000 0.09375000 0.50000000 1.0 -0.10937500 0.10937500 0.50000000 1.0 -0.12500000 0.12500000 0.50000000 1.0 -0.14062500 0.14062500 0.50000000 1.0 -0.15625000 0.15625000 0.50000000 1.0 -0.17187500 0.17187500 0.50000000 1.0 -0.18750000 0.18750000 0.50000000 1.0 -0.20312500 0.20312500 0.50000000 1.0 -0.21875000 0.21875000 0.50000000 1.0 -0.23437500 0.23437500 0.50000000 1.0 -0.25000000 0.25000000 0.50000000 1.0 -0.26562500 0.26562500 0.50000000 1.0 -0.28125000 0.28125000 0.50000000 1.0 -0.29687500 0.29687500 0.50000000 1.0 -0.31250000 0.31250000 0.50000000 1.0 -0.32812500 0.32812500 0.50000000 1.0 -0.34375000 0.34375000 0.50000000 1.0 -0.35937500 0.35937500 0.50000000 1.0 -0.37500000 0.37500000 0.50000000 1.0 -0.39062500 0.39062500 0.50000000 1.0 -0.40625000 0.40625000 0.50000000 1.0 -0.42187500 0.42187500 0.50000000 1.0 -0.43750000 0.43750000 0.50000000 1.0 -0.45312500 0.45312500 0.50000000 1.0 -0.46875000 0.46875000 0.50000000 1.0 -0.48437500 0.48437500 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0