! Pwscf input file created with ciftopw.py ! Compound: Cr3PN &control calculation = 'bands' prefix = 'Cr3PN' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 9.7266795130036492 celldm(2) = 1.0000000000000000 celldm(3) = 1.4034985450364019 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8247801227828857 nat = 10 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 321.00000000 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 N 14.0067 N.rel-pbe-n-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 406 0.00000000 0.00000000 0.00000000 1.0 0.00480712 0.00480712 0.00000000 1.0 0.00961423 0.00961423 0.00000000 1.0 0.01442135 0.01442135 0.00000000 1.0 0.01922846 0.01922846 0.00000000 1.0 0.02403558 0.02403558 0.00000000 1.0 0.02884270 0.02884270 0.00000000 1.0 0.03364981 0.03364981 0.00000000 1.0 0.03845693 0.03845693 0.00000000 1.0 0.04326404 0.04326404 0.00000000 1.0 0.04807116 0.04807116 0.00000000 1.0 0.05287828 0.05287828 0.00000000 1.0 0.05768539 0.05768539 0.00000000 1.0 0.06249251 0.06249251 0.00000000 1.0 0.06729962 0.06729962 0.00000000 1.0 0.07210674 0.07210674 0.00000000 1.0 0.07691386 0.07691386 0.00000000 1.0 0.08172097 0.08172097 0.00000000 1.0 0.08652809 0.08652809 0.00000000 1.0 0.09133521 0.09133521 0.00000000 1.0 0.09614232 0.09614232 0.00000000 1.0 0.10094944 0.10094944 0.00000000 1.0 0.10575655 0.10575655 0.00000000 1.0 0.11056367 0.11056367 0.00000000 1.0 0.11537079 0.11537079 0.00000000 1.0 0.12017790 0.12017790 0.00000000 1.0 0.12498502 0.12498502 0.00000000 1.0 0.12979213 0.12979213 0.00000000 1.0 0.13459925 0.13459925 0.00000000 1.0 0.13940637 0.13940637 0.00000000 1.0 0.14421348 0.14421348 0.00000000 1.0 0.14902060 0.14902060 0.00000000 1.0 0.15382771 0.15382771 0.00000000 1.0 0.15863483 0.15863483 0.00000000 1.0 0.16344195 0.16344195 0.00000000 1.0 0.16824906 0.16824906 0.00000000 1.0 0.17305618 0.17305618 0.00000000 1.0 0.17786329 0.17786329 0.00000000 1.0 0.18267041 0.18267041 0.00000000 1.0 0.18747753 0.18747753 0.00000000 1.0 0.19228464 0.19228464 0.00000000 1.0 0.19709176 0.19709176 0.00000000 1.0 0.20189887 0.20189887 0.00000000 1.0 0.20670599 0.20670599 0.00000000 1.0 0.21151311 0.21151311 0.00000000 1.0 0.21632022 0.21632022 0.00000000 1.0 0.22112734 0.22112734 0.00000000 1.0 0.22593445 0.22593445 0.00000000 1.0 0.23074157 0.23074157 0.00000000 1.0 0.23554869 0.23554869 0.00000000 1.0 0.24035580 0.24035580 0.00000000 1.0 0.24516292 0.24516292 0.00000000 1.0 0.24997003 0.24997003 0.00000000 1.0 0.25477715 0.25477715 0.00000000 1.0 0.25958427 0.25958427 0.00000000 1.0 0.26439138 0.26439138 0.00000000 1.0 0.26919850 0.26919850 0.00000000 1.0 0.27400562 0.27400562 0.00000000 1.0 0.27400562 0.27400562 0.00000000 1.0 0.25788764 0.28729940 0.00000000 1.0 0.24176966 0.30059319 0.00000000 1.0 0.22565168 0.31388698 0.00000000 1.0 0.20953371 0.32718076 0.00000000 1.0 0.19341573 0.34047455 0.00000000 1.0 0.17729775 0.35376834 0.00000000 1.0 0.16117977 0.36706213 0.00000000 1.0 0.14506180 0.38035591 0.00000000 1.0 0.12894382 0.39364970 0.00000000 1.0 0.11282584 0.40694349 0.00000000 1.0 0.09670786 0.42023728 0.00000000 1.0 0.08058989 0.43353106 0.00000000 1.0 0.06447191 0.44682485 0.00000000 1.0 0.04835393 0.46011864 0.00000000 1.0 0.03223595 0.47341243 0.00000000 1.0 0.01611798 0.48670621 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02272727 1.0 0.00000000 0.50000000 0.04545455 1.0 0.00000000 0.50000000 0.06818182 1.0 0.00000000 0.50000000 0.09090909 1.0 0.00000000 0.50000000 0.11363636 1.0 0.00000000 0.50000000 0.13636364 1.0 0.00000000 0.50000000 0.15909091 1.0 0.00000000 0.50000000 0.18181818 1.0 0.00000000 0.50000000 0.20454545 1.0 0.00000000 0.50000000 0.22727273 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.27272727 1.0 0.00000000 0.50000000 0.29545455 1.0 0.00000000 0.50000000 0.31818182 1.0 0.00000000 0.50000000 0.34090909 1.0 0.00000000 0.50000000 0.36363636 1.0 0.00000000 0.50000000 0.38636364 1.0 0.00000000 0.50000000 0.40909091 1.0 0.00000000 0.50000000 0.43181818 1.0 0.00000000 0.50000000 0.45454545 1.0 0.00000000 0.50000000 0.47727273 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01611798 0.48670621 0.50000000 1.0 0.03223595 0.47341243 0.50000000 1.0 0.04835393 0.46011864 0.50000000 1.0 0.06447191 0.44682485 0.50000000 1.0 0.08058989 0.43353106 0.50000000 1.0 0.09670786 0.42023728 0.50000000 1.0 0.11282584 0.40694349 0.50000000 1.0 0.12894382 0.39364970 0.50000000 1.0 0.14506180 0.38035591 0.50000000 1.0 0.16117977 0.36706213 0.50000000 1.0 0.17729775 0.35376834 0.50000000 1.0 0.19341573 0.34047455 0.50000000 1.0 0.20953371 0.32718076 0.50000000 1.0 0.22565168 0.31388698 0.50000000 1.0 0.24176966 0.30059319 0.50000000 1.0 0.25788764 0.28729940 0.50000000 1.0 0.27400562 0.27400562 0.50000000 1.0 0.27400562 0.27400562 0.50000000 1.0 0.26919850 0.26919850 0.50000000 1.0 0.26439138 0.26439138 0.50000000 1.0 0.25958427 0.25958427 0.50000000 1.0 0.25477715 0.25477715 0.50000000 1.0 0.24997003 0.24997003 0.50000000 1.0 0.24516292 0.24516292 0.50000000 1.0 0.24035580 0.24035580 0.50000000 1.0 0.23554869 0.23554869 0.50000000 1.0 0.23074157 0.23074157 0.50000000 1.0 0.22593445 0.22593445 0.50000000 1.0 0.22112734 0.22112734 0.50000000 1.0 0.21632022 0.21632022 0.50000000 1.0 0.21151311 0.21151311 0.50000000 1.0 0.20670599 0.20670599 0.50000000 1.0 0.20189887 0.20189887 0.50000000 1.0 0.19709176 0.19709176 0.50000000 1.0 0.19228464 0.19228464 0.50000000 1.0 0.18747753 0.18747753 0.50000000 1.0 0.18267041 0.18267041 0.50000000 1.0 0.17786329 0.17786329 0.50000000 1.0 0.17305618 0.17305618 0.50000000 1.0 0.16824906 0.16824906 0.50000000 1.0 0.16344195 0.16344195 0.50000000 1.0 0.15863483 0.15863483 0.50000000 1.0 0.15382771 0.15382771 0.50000000 1.0 0.14902060 0.14902060 0.50000000 1.0 0.14421348 0.14421348 0.50000000 1.0 0.13940637 0.13940637 0.50000000 1.0 0.13459925 0.13459925 0.50000000 1.0 0.12979213 0.12979213 0.50000000 1.0 0.12498502 0.12498502 0.50000000 1.0 0.12017790 0.12017790 0.50000000 1.0 0.11537079 0.11537079 0.50000000 1.0 0.11056367 0.11056367 0.50000000 1.0 0.10575655 0.10575655 0.50000000 1.0 0.10094944 0.10094944 0.50000000 1.0 0.09614232 0.09614232 0.50000000 1.0 0.09133521 0.09133521 0.50000000 1.0 0.08652809 0.08652809 0.50000000 1.0 0.08172097 0.08172097 0.50000000 1.0 0.07691386 0.07691386 0.50000000 1.0 0.07210674 0.07210674 0.50000000 1.0 0.06729962 0.06729962 0.50000000 1.0 0.06249251 0.06249251 0.50000000 1.0 0.05768539 0.05768539 0.50000000 1.0 0.05287828 0.05287828 0.50000000 1.0 0.04807116 0.04807116 0.50000000 1.0 0.04326404 0.04326404 0.50000000 1.0 0.03845693 0.03845693 0.50000000 1.0 0.03364981 0.03364981 0.50000000 1.0 0.02884270 0.02884270 0.50000000 1.0 0.02403558 0.02403558 0.50000000 1.0 0.01922846 0.01922846 0.50000000 1.0 0.01442135 0.01442135 0.50000000 1.0 0.00961423 0.00961423 0.50000000 1.0 0.00480712 0.00480712 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 -0.00000000 0.00000000 0.47727273 1.0 0.00000000 0.00000000 0.45454545 1.0 0.00000000 0.00000000 0.43181818 1.0 0.00000000 0.00000000 0.40909091 1.0 -0.00000000 0.00000000 0.38636364 1.0 0.00000000 0.00000000 0.36363636 1.0 0.00000000 0.00000000 0.34090909 1.0 0.00000000 0.00000000 0.31818182 1.0 -0.00000000 0.00000000 0.29545455 1.0 0.00000000 0.00000000 0.27272727 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.22727273 1.0 0.00000000 -0.00000000 0.20454545 1.0 0.00000000 -0.00000000 0.18181818 1.0 0.00000000 0.00000000 0.15909091 1.0 0.00000000 -0.00000000 0.13636364 1.0 -0.00000000 0.00000000 0.11363636 1.0 0.00000000 0.00000000 0.09090909 1.0 -0.00000000 0.00000000 0.06818182 1.0 -0.00000000 0.00000000 0.04545455 1.0 -0.00000000 0.00000000 0.02272727 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 -0.49519161 0.50480839 0.00000000 1.0 -0.49038322 0.50961678 0.00000000 1.0 -0.48557483 0.51442517 0.00000000 1.0 -0.48076644 0.51923356 0.00000000 1.0 -0.47595804 0.52404196 0.00000000 1.0 -0.47114965 0.52885035 0.00000000 1.0 -0.46634126 0.53365874 0.00000000 1.0 -0.46153287 0.53846713 0.00000000 1.0 -0.45672448 0.54327552 0.00000000 1.0 -0.45191609 0.54808391 0.00000000 1.0 -0.44710770 0.55289230 0.00000000 1.0 -0.44229931 0.55770069 0.00000000 1.0 -0.43749091 0.56250909 0.00000000 1.0 -0.43268252 0.56731748 0.00000000 1.0 -0.42787413 0.57212587 0.00000000 1.0 -0.42306574 0.57693426 0.00000000 1.0 -0.41825735 0.58174265 0.00000000 1.0 -0.41344896 0.58655104 0.00000000 1.0 -0.40864057 0.59135943 0.00000000 1.0 -0.40383218 0.59616782 0.00000000 1.0 -0.39902379 0.60097621 0.00000000 1.0 -0.39421539 0.60578461 0.00000000 1.0 -0.38940700 0.61059300 0.00000000 1.0 -0.38459861 0.61540139 0.00000000 1.0 -0.37979022 0.62020978 0.00000000 1.0 -0.37498183 0.62501817 0.00000000 1.0 -0.37017344 0.62982656 0.00000000 1.0 -0.36536505 0.63463495 0.00000000 1.0 -0.36055666 0.63944334 0.00000000 1.0 -0.35574826 0.64425174 0.00000000 1.0 -0.35093987 0.64906013 0.00000000 1.0 -0.34613148 0.65386852 0.00000000 1.0 -0.34132309 0.65867691 0.00000000 1.0 -0.33651470 0.66348530 0.00000000 1.0 -0.33170631 0.66829369 0.00000000 1.0 -0.32689792 0.67310208 0.00000000 1.0 -0.32208953 0.67791047 0.00000000 1.0 -0.31728114 0.68271886 0.00000000 1.0 -0.31247274 0.68752726 0.00000000 1.0 -0.30766435 0.69233565 0.00000000 1.0 -0.30285596 0.69714404 0.00000000 1.0 -0.29804757 0.70195243 0.00000000 1.0 -0.29323918 0.70676082 0.00000000 1.0 -0.28843079 0.71156921 0.00000000 1.0 -0.28362240 0.71637760 0.00000000 1.0 -0.27881401 0.72118599 0.00000000 1.0 -0.27400562 0.72599438 0.00000000 1.0 -0.27400562 0.72599438 0.00000000 1.0 -0.27400562 0.72599438 0.02272727 1.0 -0.27400562 0.72599438 0.04545455 1.0 -0.27400562 0.72599438 0.06818182 1.0 -0.27400562 0.72599438 0.09090909 1.0 -0.27400562 0.72599438 0.11363636 1.0 -0.27400562 0.72599438 0.13636364 1.0 -0.27400562 0.72599438 0.15909091 1.0 -0.27400562 0.72599438 0.18181818 1.0 -0.27400562 0.72599438 0.20454545 1.0 -0.27400562 0.72599438 0.22727273 1.0 -0.27400562 0.72599438 0.25000000 1.0 -0.27400562 0.72599438 0.27272727 1.0 -0.27400562 0.72599438 0.29545455 1.0 -0.27400562 0.72599438 0.31818182 1.0 -0.27400562 0.72599438 0.34090909 1.0 -0.27400562 0.72599438 0.36363636 1.0 -0.27400562 0.72599438 0.38636364 1.0 -0.27400562 0.72599438 0.40909091 1.0 -0.27400562 0.72599438 0.43181818 1.0 -0.27400562 0.72599438 0.45454545 1.0 -0.27400562 0.72599438 0.47727273 1.0 -0.27400562 0.72599438 0.50000000 1.0 -0.27400562 0.72599438 0.50000000 1.0 -0.27881401 0.72118599 0.50000000 1.0 -0.28362240 0.71637760 0.50000000 1.0 -0.28843079 0.71156921 0.50000000 1.0 -0.29323918 0.70676082 0.50000000 1.0 -0.29804757 0.70195243 0.50000000 1.0 -0.30285596 0.69714404 0.50000000 1.0 -0.30766435 0.69233565 0.50000000 1.0 -0.31247274 0.68752726 0.50000000 1.0 -0.31728114 0.68271886 0.50000000 1.0 -0.32208953 0.67791047 0.50000000 1.0 -0.32689792 0.67310208 0.50000000 1.0 -0.33170631 0.66829369 0.50000000 1.0 -0.33651470 0.66348530 0.50000000 1.0 -0.34132309 0.65867691 0.50000000 1.0 -0.34613148 0.65386852 0.50000000 1.0 -0.35093987 0.64906013 0.50000000 1.0 -0.35574826 0.64425174 0.50000000 1.0 -0.36055666 0.63944334 0.50000000 1.0 -0.36536505 0.63463495 0.50000000 1.0 -0.37017344 0.62982656 0.50000000 1.0 -0.37498183 0.62501817 0.50000000 1.0 -0.37979022 0.62020978 0.50000000 1.0 -0.38459861 0.61540139 0.50000000 1.0 -0.38940700 0.61059300 0.50000000 1.0 -0.39421539 0.60578461 0.50000000 1.0 -0.39902379 0.60097621 0.50000000 1.0 -0.40383218 0.59616782 0.50000000 1.0 -0.40864057 0.59135943 0.50000000 1.0 -0.41344896 0.58655104 0.50000000 1.0 -0.41825735 0.58174265 0.50000000 1.0 -0.42306574 0.57693426 0.50000000 1.0 -0.42787413 0.57212587 0.50000000 1.0 -0.43268252 0.56731748 0.50000000 1.0 -0.43749091 0.56250909 0.50000000 1.0 -0.44229931 0.55770069 0.50000000 1.0 -0.44710770 0.55289230 0.50000000 1.0 -0.45191609 0.54808391 0.50000000 1.0 -0.45672448 0.54327552 0.50000000 1.0 -0.46153287 0.53846713 0.50000000 1.0 -0.46634126 0.53365874 0.50000000 1.0 -0.47114965 0.52885035 0.50000000 1.0 -0.47595804 0.52404196 0.50000000 1.0 -0.48076644 0.51923356 0.50000000 1.0 -0.48557483 0.51442517 0.50000000 1.0 -0.49038322 0.50961678 0.50000000 1.0 -0.49519161 0.50480839 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.47727273 1.0 -0.50000000 0.50000000 0.45454545 1.0 -0.50000000 0.50000000 0.43181818 1.0 -0.50000000 0.50000000 0.40909091 1.0 -0.50000000 0.50000000 0.38636364 1.0 -0.50000000 0.50000000 0.36363636 1.0 -0.50000000 0.50000000 0.34090909 1.0 -0.50000000 0.50000000 0.31818182 1.0 -0.50000000 0.50000000 0.29545455 1.0 -0.50000000 0.50000000 0.27272727 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.22727273 1.0 -0.50000000 0.50000000 0.20454545 1.0 -0.50000000 0.50000000 0.18181818 1.0 -0.50000000 0.50000000 0.15909091 1.0 -0.50000000 0.50000000 0.13636364 1.0 -0.50000000 0.50000000 0.11363636 1.0 -0.50000000 0.50000000 0.09090909 1.0 -0.50000000 0.50000000 0.06818182 1.0 -0.50000000 0.50000000 0.04545455 1.0 -0.50000000 0.50000000 0.02272727 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