! Pwscf input file created with ciftopw.py ! Compound: SiAs &control calculation = 'bands' prefix = 'SiAs' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 15.4906438138434908 celldm(2) = 1.0000000000000000 celldm(3) = 1.1624564585939638 celldm(4) = 0.2686501231542262 celldm(5) = 0.2686501231542262 celldm(6) = 0.8998877103923351 nat = 12 ntyp = 2 ecutwfc = 44.00000000 ecutrho = 176.00000000 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 As 74.9216 As.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 333 0.00000000 0.00000000 0.00000000 1.0 0.02380952 0.02380952 0.00000000 1.0 0.04761905 0.04761905 0.00000000 1.0 0.07142857 0.07142857 0.00000000 1.0 0.09523810 0.09523810 0.00000000 1.0 0.11904762 0.11904762 0.00000000 1.0 0.14285714 0.14285714 0.00000000 1.0 0.16666667 0.16666667 0.00000000 1.0 0.19047619 0.19047619 0.00000000 1.0 0.21428571 0.21428571 0.00000000 1.0 0.23809524 0.23809524 0.00000000 1.0 0.26190476 0.26190476 0.00000000 1.0 0.28571429 0.28571429 0.00000000 1.0 0.30952381 0.30952381 0.00000000 1.0 0.33333333 0.33333333 0.00000000 1.0 0.35714286 0.35714286 0.00000000 1.0 0.38095238 0.38095238 0.00000000 1.0 0.40476190 0.40476190 0.00000000 1.0 0.42857143 0.42857143 0.00000000 1.0 0.45238095 0.45238095 0.00000000 1.0 0.47619048 0.47619048 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50699520 0.50699520 0.03026842 1.0 0.51399040 0.51399040 0.06053684 1.0 0.52098560 0.52098560 0.09080526 1.0 0.52798080 0.52798080 0.12107368 1.0 0.53497600 0.53497600 0.15134210 1.0 0.54197120 0.54197120 0.18161053 1.0 0.54896640 0.54896640 0.21187895 1.0 0.55596160 0.55596160 0.24214737 1.0 0.56295680 0.56295680 0.27241579 1.0 0.56995200 0.56995200 0.30268421 1.0 0.57694720 0.57694720 0.33295263 1.0 0.58394240 0.58394240 0.36322105 1.0 0.58394240 0.58394240 0.36322105 1.0 0.57195062 0.57195062 0.38276090 1.0 0.55995885 0.55995885 0.40230075 1.0 0.54796708 0.54796708 0.42184060 1.0 0.53597531 0.53597531 0.44138045 1.0 0.52398354 0.52398354 0.46092030 1.0 0.51199177 0.51199177 0.48046015 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50576983 0.49423017 0.50000000 1.0 0.51153966 0.48846034 0.50000000 1.0 0.51730950 0.48269050 0.50000000 1.0 0.52307933 0.47692067 0.50000000 1.0 0.52884916 0.47115084 0.50000000 1.0 0.53461899 0.46538101 0.50000000 1.0 0.54038883 0.45961117 0.50000000 1.0 0.54615866 0.45384134 0.50000000 1.0 0.55192849 0.44807151 0.50000000 1.0 0.55769832 0.44230168 0.50000000 1.0 0.56346815 0.43653185 0.50000000 1.0 0.56923799 0.43076201 0.50000000 1.0 0.57500782 0.42499218 0.50000000 1.0 0.58077765 0.41922235 0.50000000 1.0 0.58654748 0.41345252 0.50000000 1.0 0.59231732 0.40768268 0.50000000 1.0 0.59808715 0.40191285 0.50000000 1.0 0.60385698 0.39614302 0.50000000 1.0 0.60962681 0.39037319 0.50000000 1.0 0.61539664 0.38460336 0.50000000 1.0 0.62116648 0.37883352 0.50000000 1.0 0.62693631 0.37306369 0.50000000 1.0 0.63270614 0.36729386 0.50000000 1.0 0.63847597 0.36152403 0.50000000 1.0 0.64424581 0.35575419 0.50000000 1.0 0.65001564 0.34998436 0.50000000 1.0 0.65578547 0.34421453 0.50000000 1.0 0.66155530 0.33844470 0.50000000 1.0 0.66732514 0.33267486 0.50000000 1.0 0.67309497 0.32690503 0.50000000 1.0 0.67886480 0.32113520 0.50000000 1.0 0.68463463 0.31536537 0.50000000 1.0 0.69040446 0.30959554 0.50000000 1.0 0.69617430 0.30382570 0.50000000 1.0 0.70194413 0.29805587 0.50000000 1.0 0.70771396 0.29228604 0.50000000 1.0 0.71348379 0.28651621 0.50000000 1.0 0.71925363 0.28074637 0.50000000 1.0 0.72502346 0.27497654 0.50000000 1.0 0.73079329 0.26920671 0.50000000 1.0 0.73656312 0.26343688 0.50000000 1.0 0.74233295 0.25766705 0.50000000 1.0 0.25766705 -0.25766705 0.50000000 1.0 0.25194111 -0.25194111 0.50000000 1.0 0.24621518 -0.24621518 0.50000000 1.0 0.24048924 -0.24048924 0.50000000 1.0 0.23476331 -0.23476331 0.50000000 1.0 0.22903737 -0.22903737 0.50000000 1.0 0.22331144 -0.22331144 0.50000000 1.0 0.21758551 -0.21758551 0.50000000 1.0 0.21185957 -0.21185957 0.50000000 1.0 0.20613364 -0.20613364 0.50000000 1.0 0.20040770 -0.20040770 0.50000000 1.0 0.19468177 -0.19468177 0.50000000 1.0 0.18895583 -0.18895583 0.50000000 1.0 0.18322990 -0.18322990 0.50000000 1.0 0.17750396 -0.17750396 0.50000000 1.0 0.17177803 -0.17177803 0.50000000 1.0 0.16605210 -0.16605210 0.50000000 1.0 0.16032616 -0.16032616 0.50000000 1.0 0.15460023 -0.15460023 0.50000000 1.0 0.14887429 -0.14887429 0.50000000 1.0 0.14314836 -0.14314836 0.50000000 1.0 0.13742242 -0.13742242 0.50000000 1.0 0.13169649 -0.13169649 0.50000000 1.0 0.12597056 -0.12597056 0.50000000 1.0 0.12024462 -0.12024462 0.50000000 1.0 0.11451869 -0.11451869 0.50000000 1.0 0.10879275 -0.10879275 0.50000000 1.0 0.10306682 -0.10306682 0.50000000 1.0 0.09734088 -0.09734088 0.50000000 1.0 0.09161495 -0.09161495 0.50000000 1.0 0.08588902 -0.08588902 0.50000000 1.0 0.08016308 -0.08016308 0.50000000 1.0 0.07443715 -0.07443715 0.50000000 1.0 0.06871121 -0.06871121 0.50000000 1.0 0.06298528 -0.06298528 0.50000000 1.0 0.05725934 -0.05725934 0.50000000 1.0 0.05153341 -0.05153341 0.50000000 1.0 0.04580747 -0.04580747 0.50000000 1.0 0.04008154 -0.04008154 0.50000000 1.0 0.03435561 -0.03435561 0.50000000 1.0 0.02862967 -0.02862967 0.50000000 1.0 0.02290374 -0.02290374 0.50000000 1.0 0.01717780 -0.01717780 0.50000000 1.0 0.01145187 -0.01145187 0.50000000 1.0 0.00572593 -0.00572593 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.02447398 0.02447398 0.50804582 1.0 0.04894795 0.04894795 0.51609164 1.0 0.07342193 0.07342193 0.52413746 1.0 0.09789591 0.09789591 0.53218328 1.0 0.12236988 0.12236988 0.54022910 1.0 0.14684386 0.14684386 0.54827492 1.0 0.17131784 0.17131784 0.55632074 1.0 0.19579181 0.19579181 0.56436656 1.0 0.22026579 0.22026579 0.57241239 1.0 0.24473977 0.24473977 0.58045821 1.0 0.26921374 0.26921374 0.58850403 1.0 0.29368772 0.29368772 0.59654985 1.0 0.31816170 0.31816170 0.60459567 1.0 0.34263567 0.34263567 0.61264149 1.0 0.36710965 0.36710965 0.62068731 1.0 0.39158363 0.39158363 0.62873313 1.0 0.41605760 0.41605760 0.63677895 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50574984 0.49425016 0.00000000 1.0 0.51149968 0.48850032 0.00000000 1.0 0.51724952 0.48275048 0.00000000 1.0 0.52299936 0.47700064 0.00000000 1.0 0.52874919 0.47125081 0.00000000 1.0 0.53449903 0.46550097 0.00000000 1.0 0.54024887 0.45975113 0.00000000 1.0 0.54599871 0.45400129 0.00000000 1.0 0.55174855 0.44825145 0.00000000 1.0 0.55749839 0.44250161 0.00000000 1.0 0.56324823 0.43675177 0.00000000 1.0 0.56899807 0.43100193 0.00000000 1.0 0.57474790 0.42525210 0.00000000 1.0 0.58049774 0.41950226 0.00000000 1.0 0.58624758 0.41375242 0.00000000 1.0 0.59199742 0.40800258 0.00000000 1.0 0.59774726 0.40225274 0.00000000 1.0 0.60349710 0.39650290 0.00000000 1.0 0.60924694 0.39075306 0.00000000 1.0 0.61499678 0.38500322 0.00000000 1.0 0.62074662 0.37925338 0.00000000 1.0 0.62649645 0.37350355 0.00000000 1.0 0.63224629 0.36775371 0.00000000 1.0 0.63799613 0.36200387 0.00000000 1.0 0.64374597 0.35625403 0.00000000 1.0 0.64949581 0.35050419 0.00000000 1.0 0.65524565 0.34475435 0.00000000 1.0 0.66099549 0.33900451 0.00000000 1.0 0.66674533 0.33325467 0.00000000 1.0 0.67249517 0.32750483 0.00000000 1.0 0.67824500 0.32175500 0.00000000 1.0 0.68399484 0.31600516 0.00000000 1.0 0.68974468 0.31025532 0.00000000 1.0 0.69549452 0.30450548 0.00000000 1.0 0.70124436 0.29875564 0.00000000 1.0 0.70699420 0.29300580 0.00000000 1.0 0.71274404 0.28725596 0.00000000 1.0 0.71849388 0.28150612 0.00000000 1.0 0.72424371 0.27575629 0.00000000 1.0 0.72999355 0.27000645 0.00000000 1.0 0.73574339 0.26425661 0.00000000 1.0 0.26425661 -0.26425661 0.00000000 1.0 0.25851190 -0.25851190 0.00000000 1.0 0.25276719 -0.25276719 0.00000000 1.0 0.24702248 -0.24702248 0.00000000 1.0 0.24127777 -0.24127777 0.00000000 1.0 0.23553306 -0.23553306 0.00000000 1.0 0.22978835 -0.22978835 0.00000000 1.0 0.22404365 -0.22404365 0.00000000 1.0 0.21829894 -0.21829894 0.00000000 1.0 0.21255423 -0.21255423 0.00000000 1.0 0.20680952 -0.20680952 0.00000000 1.0 0.20106481 -0.20106481 0.00000000 1.0 0.19532010 -0.19532010 0.00000000 1.0 0.18957539 -0.18957539 0.00000000 1.0 0.18383068 -0.18383068 0.00000000 1.0 0.17808597 -0.17808597 0.00000000 1.0 0.17234127 -0.17234127 0.00000000 1.0 0.16659656 -0.16659656 0.00000000 1.0 0.16085185 -0.16085185 0.00000000 1.0 0.15510714 -0.15510714 0.00000000 1.0 0.14936243 -0.14936243 0.00000000 1.0 0.14361772 -0.14361772 0.00000000 1.0 0.13787301 -0.13787301 0.00000000 1.0 0.13212830 -0.13212830 0.00000000 1.0 0.12638359 -0.12638359 0.00000000 1.0 0.12063889 -0.12063889 0.00000000 1.0 0.11489418 -0.11489418 0.00000000 1.0 0.10914947 -0.10914947 0.00000000 1.0 0.10340476 -0.10340476 0.00000000 1.0 0.09766005 -0.09766005 0.00000000 1.0 0.09191534 -0.09191534 0.00000000 1.0 0.08617063 -0.08617063 0.00000000 1.0 0.08042592 -0.08042592 0.00000000 1.0 0.07468122 -0.07468122 0.00000000 1.0 0.06893651 -0.06893651 0.00000000 1.0 0.06319180 -0.06319180 0.00000000 1.0 0.05744709 -0.05744709 0.00000000 1.0 0.05170238 -0.05170238 0.00000000 1.0 0.04595767 -0.04595767 0.00000000 1.0 0.04021296 -0.04021296 0.00000000 1.0 0.03446825 -0.03446825 0.00000000 1.0 0.02872354 -0.02872354 0.00000000 1.0 0.02297884 -0.02297884 0.00000000 1.0 0.01723413 -0.01723413 0.00000000 1.0 0.01148942 -0.01148942 0.00000000 1.0 0.00574471 -0.00574471 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.01111111 0.00000000 0.00000000 1.0 0.02222222 0.00000000 0.00000000 1.0 0.03333333 0.00000000 0.00000000 1.0 0.04444444 0.00000000 0.00000000 1.0 0.05555556 0.00000000 0.00000000 1.0 0.06666667 0.00000000 0.00000000 1.0 0.07777778 0.00000000 0.00000000 1.0 0.08888889 0.00000000 0.00000000 1.0 0.10000000 0.00000000 0.00000000 1.0 0.11111111 0.00000000 0.00000000 1.0 0.12222222 0.00000000 0.00000000 1.0 0.13333333 0.00000000 0.00000000 1.0 0.14444444 0.00000000 0.00000000 1.0 0.15555556 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17777778 0.00000000 0.00000000 1.0 0.18888889 0.00000000 0.00000000 1.0 0.20000000 0.00000000 0.00000000 1.0 0.21111111 0.00000000 0.00000000 1.0 0.22222222 0.00000000 0.00000000 1.0 0.23333333 0.00000000 0.00000000 1.0 0.24444444 0.00000000 0.00000000 1.0 0.25555556 0.00000000 0.00000000 1.0 0.26666667 0.00000000 0.00000000 1.0 0.27777778 0.00000000 0.00000000 1.0 0.28888889 0.00000000 0.00000000 1.0 0.30000000 0.00000000 0.00000000 1.0 0.31111111 0.00000000 0.00000000 1.0 0.32222222 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34444444 0.00000000 0.00000000 1.0 0.35555556 0.00000000 0.00000000 1.0 0.36666667 0.00000000 0.00000000 1.0 0.37777778 0.00000000 0.00000000 1.0 0.38888889 0.00000000 0.00000000 1.0 0.40000000 0.00000000 0.00000000 1.0 0.41111111 0.00000000 0.00000000 1.0 0.42222222 0.00000000 0.00000000 1.0 0.43333333 0.00000000 0.00000000 1.0 0.44444444 0.00000000 0.00000000 1.0 0.45555556 0.00000000 0.00000000 1.0 0.46666667 0.00000000 0.00000000 1.0 0.47777778 0.00000000 0.00000000 1.0 0.48888889 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.48936170 0.00000000 0.48936170 1.0 0.47872340 0.00000000 0.47872340 1.0 0.46808511 0.00000000 0.46808511 1.0 0.45744681 0.00000000 0.45744681 1.0 0.44680851 0.00000000 0.44680851 1.0 0.43617021 0.00000000 0.43617021 1.0 0.42553191 0.00000000 0.42553191 1.0 0.41489362 0.00000000 0.41489362 1.0 0.40425532 0.00000000 0.40425532 1.0 0.39361702 0.00000000 0.39361702 1.0 0.38297872 0.00000000 0.38297872 1.0 0.37234043 0.00000000 0.37234043 1.0 0.36170213 0.00000000 0.36170213 1.0 0.35106383 0.00000000 0.35106383 1.0 0.34042553 0.00000000 0.34042553 1.0 0.32978723 0.00000000 0.32978723 1.0 0.31914894 0.00000000 0.31914894 1.0 0.30851064 0.00000000 0.30851064 1.0 0.29787234 0.00000000 0.29787234 1.0 0.28723404 0.00000000 0.28723404 1.0 0.27659574 0.00000000 0.27659574 1.0 0.26595745 0.00000000 0.26595745 1.0 0.25531915 0.00000000 0.25531915 1.0 0.24468085 0.00000000 0.24468085 1.0 0.23404255 0.00000000 0.23404255 1.0 0.22340426 0.00000000 0.22340426 1.0 0.21276596 0.00000000 0.21276596 1.0 0.20212766 0.00000000 0.20212766 1.0 0.19148936 0.00000000 0.19148936 1.0 0.18085106 0.00000000 0.18085106 1.0 0.17021277 0.00000000 0.17021277 1.0 0.15957447 0.00000000 0.15957447 1.0 0.14893617 0.00000000 0.14893617 1.0 0.13829787 0.00000000 0.13829787 1.0 0.12765957 0.00000000 0.12765957 1.0 0.11702128 -0.00000000 0.11702128 1.0 0.10638298 -0.00000000 0.10638298 1.0 0.09574468 -0.00000000 0.09574468 1.0 0.08510638 0.00000000 0.08510638 1.0 0.07446809 0.00000000 0.07446809 1.0 0.06382979 0.00000000 0.06382979 1.0 0.05319149 0.00000000 0.05319149 1.0 0.04255319 -0.00000000 0.04255319 1.0 0.03191489 -0.00000000 0.03191489 1.0 0.02127660 -0.00000000 0.02127660 1.0 0.01063830 -0.00000000 0.01063830 1.0 0.00000000 0.00000000 0.00000000 1.0