! Pwscf input file created with ciftopw.py ! Compound: As &control calculation = 'bands' prefix = 'As' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.9089128284324257 celldm(2) = 1.0000000000000000 celldm(3) = 0.7708633099654519 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = -0.8022948495294395 nat = 4 ntyp = 1 ecutwfc = 20.00000000 ecutrho = 104.00000000 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 ATOMIC_POSITIONS crystal K_POINTS crystal 422 0.00000000 0.00000000 0.00000000 1.0 0.00566172 0.00566172 0.00000000 1.0 0.01132343 0.01132343 0.00000000 1.0 0.01698515 0.01698515 0.00000000 1.0 0.02264686 0.02264686 0.00000000 1.0 0.02830858 0.02830858 0.00000000 1.0 0.03397030 0.03397030 0.00000000 1.0 0.03963201 0.03963201 0.00000000 1.0 0.04529373 0.04529373 0.00000000 1.0 0.05095544 0.05095544 0.00000000 1.0 0.05661716 0.05661716 0.00000000 1.0 0.06227888 0.06227888 0.00000000 1.0 0.06794059 0.06794059 0.00000000 1.0 0.07360231 0.07360231 0.00000000 1.0 0.07926402 0.07926402 0.00000000 1.0 0.08492574 0.08492574 0.00000000 1.0 0.09058746 0.09058746 0.00000000 1.0 0.09624917 0.09624917 0.00000000 1.0 0.10191089 0.10191089 0.00000000 1.0 0.10757260 0.10757260 0.00000000 1.0 0.11323432 0.11323432 0.00000000 1.0 0.11889604 0.11889604 0.00000000 1.0 0.12455775 0.12455775 0.00000000 1.0 0.13021947 0.13021947 0.00000000 1.0 0.13588118 0.13588118 0.00000000 1.0 0.14154290 0.14154290 0.00000000 1.0 0.14720462 0.14720462 0.00000000 1.0 0.15286633 0.15286633 0.00000000 1.0 0.15852805 0.15852805 0.00000000 1.0 0.16418976 0.16418976 0.00000000 1.0 0.16985148 0.16985148 0.00000000 1.0 0.17551320 0.17551320 0.00000000 1.0 0.18117491 0.18117491 0.00000000 1.0 0.18683663 0.18683663 0.00000000 1.0 0.19249834 0.19249834 0.00000000 1.0 0.19816006 0.19816006 0.00000000 1.0 0.20382178 0.20382178 0.00000000 1.0 0.20948349 0.20948349 0.00000000 1.0 0.21514521 0.21514521 0.00000000 1.0 0.22080693 0.22080693 0.00000000 1.0 0.22646864 0.22646864 0.00000000 1.0 0.23213036 0.23213036 0.00000000 1.0 0.23779207 0.23779207 0.00000000 1.0 0.24345379 0.24345379 0.00000000 1.0 0.24911551 0.24911551 0.00000000 1.0 0.25477722 0.25477722 0.00000000 1.0 0.26043894 0.26043894 0.00000000 1.0 0.26610065 0.26610065 0.00000000 1.0 0.27176237 0.27176237 0.00000000 1.0 0.27742409 0.27742409 0.00000000 1.0 0.27742409 0.27742409 0.00000000 1.0 0.26008508 0.29133508 0.00000000 1.0 0.24274607 0.30524607 0.00000000 1.0 0.22540707 0.31915707 0.00000000 1.0 0.20806806 0.33306806 0.00000000 1.0 0.19072906 0.34697906 0.00000000 1.0 0.17339005 0.36089005 0.00000000 1.0 0.15605105 0.37480105 0.00000000 1.0 0.13871204 0.38871204 0.00000000 1.0 0.12137304 0.40262304 0.00000000 1.0 0.10403403 0.41653403 0.00000000 1.0 0.08669503 0.43044503 0.00000000 1.0 0.06935602 0.44435602 0.00000000 1.0 0.05201702 0.45826702 0.00000000 1.0 0.03467801 0.47217801 0.00000000 1.0 0.01733901 0.48608901 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.01388889 1.0 0.00000000 0.50000000 0.02777778 1.0 0.00000000 0.50000000 0.04166667 1.0 0.00000000 0.50000000 0.05555556 1.0 0.00000000 0.50000000 0.06944444 1.0 0.00000000 0.50000000 0.08333333 1.0 0.00000000 0.50000000 0.09722222 1.0 0.00000000 0.50000000 0.11111111 1.0 0.00000000 0.50000000 0.12500000 1.0 0.00000000 0.50000000 0.13888889 1.0 0.00000000 0.50000000 0.15277778 1.0 0.00000000 0.50000000 0.16666667 1.0 0.00000000 0.50000000 0.18055556 1.0 0.00000000 0.50000000 0.19444444 1.0 0.00000000 0.50000000 0.20833333 1.0 0.00000000 0.50000000 0.22222222 1.0 0.00000000 0.50000000 0.23611111 1.0 0.00000000 0.50000000 0.25000000 1.0 0.00000000 0.50000000 0.26388889 1.0 0.00000000 0.50000000 0.27777778 1.0 0.00000000 0.50000000 0.29166667 1.0 0.00000000 0.50000000 0.30555556 1.0 0.00000000 0.50000000 0.31944444 1.0 0.00000000 0.50000000 0.33333333 1.0 0.00000000 0.50000000 0.34722222 1.0 0.00000000 0.50000000 0.36111111 1.0 0.00000000 0.50000000 0.37500000 1.0 0.00000000 0.50000000 0.38888889 1.0 0.00000000 0.50000000 0.40277778 1.0 0.00000000 0.50000000 0.41666667 1.0 0.00000000 0.50000000 0.43055556 1.0 0.00000000 0.50000000 0.44444444 1.0 0.00000000 0.50000000 0.45833333 1.0 0.00000000 0.50000000 0.47222222 1.0 0.00000000 0.50000000 0.48611111 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.01733901 0.48608901 0.50000000 1.0 0.03467801 0.47217801 0.50000000 1.0 0.05201702 0.45826702 0.50000000 1.0 0.06935602 0.44435602 0.50000000 1.0 0.08669503 0.43044503 0.50000000 1.0 0.10403403 0.41653403 0.50000000 1.0 0.12137304 0.40262304 0.50000000 1.0 0.13871204 0.38871204 0.50000000 1.0 0.15605105 0.37480105 0.50000000 1.0 0.17339005 0.36089005 0.50000000 1.0 0.19072906 0.34697906 0.50000000 1.0 0.20806806 0.33306806 0.50000000 1.0 0.22540707 0.31915707 0.50000000 1.0 0.24274607 0.30524607 0.50000000 1.0 0.26008508 0.29133508 0.50000000 1.0 0.27742409 0.27742409 0.50000000 1.0 0.27742409 0.27742409 0.50000000 1.0 0.27176237 0.27176237 0.50000000 1.0 0.26610065 0.26610065 0.50000000 1.0 0.26043894 0.26043894 0.50000000 1.0 0.25477722 0.25477722 0.50000000 1.0 0.24911551 0.24911551 0.50000000 1.0 0.24345379 0.24345379 0.50000000 1.0 0.23779207 0.23779207 0.50000000 1.0 0.23213036 0.23213036 0.50000000 1.0 0.22646864 0.22646864 0.50000000 1.0 0.22080693 0.22080693 0.50000000 1.0 0.21514521 0.21514521 0.50000000 1.0 0.20948349 0.20948349 0.50000000 1.0 0.20382178 0.20382178 0.50000000 1.0 0.19816006 0.19816006 0.50000000 1.0 0.19249834 0.19249834 0.50000000 1.0 0.18683663 0.18683663 0.50000000 1.0 0.18117491 0.18117491 0.50000000 1.0 0.17551320 0.17551320 0.50000000 1.0 0.16985148 0.16985148 0.50000000 1.0 0.16418976 0.16418976 0.50000000 1.0 0.15852805 0.15852805 0.50000000 1.0 0.15286633 0.15286633 0.50000000 1.0 0.14720462 0.14720462 0.50000000 1.0 0.14154290 0.14154290 0.50000000 1.0 0.13588118 0.13588118 0.50000000 1.0 0.13021947 0.13021947 0.50000000 1.0 0.12455775 0.12455775 0.50000000 1.0 0.11889604 0.11889604 0.50000000 1.0 0.11323432 0.11323432 0.50000000 1.0 0.10757260 0.10757260 0.50000000 1.0 0.10191089 0.10191089 0.50000000 1.0 0.09624917 0.09624917 0.50000000 1.0 0.09058746 0.09058746 0.50000000 1.0 0.08492574 0.08492574 0.50000000 1.0 0.07926402 0.07926402 0.50000000 1.0 0.07360231 0.07360231 0.50000000 1.0 0.06794059 0.06794059 0.50000000 1.0 0.06227888 0.06227888 0.50000000 1.0 0.05661716 0.05661716 0.50000000 1.0 0.05095544 0.05095544 0.50000000 1.0 0.04529373 0.04529373 0.50000000 1.0 0.03963201 0.03963201 0.50000000 1.0 0.03397030 0.03397030 0.50000000 1.0 0.02830858 0.02830858 0.50000000 1.0 0.02264686 0.02264686 0.50000000 1.0 0.01698515 0.01698515 0.50000000 1.0 0.01132343 0.01132343 0.50000000 1.0 0.00566172 0.00566172 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 0.00000000 -0.00000000 0.48611111 1.0 0.00000000 -0.00000000 0.47222222 1.0 0.00000000 -0.00000000 0.45833333 1.0 0.00000000 -0.00000000 0.44444444 1.0 0.00000000 -0.00000000 0.43055556 1.0 0.00000000 -0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.40277778 1.0 0.00000000 -0.00000000 0.38888889 1.0 0.00000000 -0.00000000 0.37500000 1.0 0.00000000 -0.00000000 0.36111111 1.0 0.00000000 -0.00000000 0.34722222 1.0 0.00000000 -0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.31944444 1.0 0.00000000 -0.00000000 0.30555556 1.0 0.00000000 -0.00000000 0.29166667 1.0 0.00000000 -0.00000000 0.27777778 1.0 0.00000000 -0.00000000 0.26388889 1.0 0.00000000 -0.00000000 0.25000000 1.0 0.00000000 -0.00000000 0.23611111 1.0 -0.00000000 0.00000000 0.22222222 1.0 0.00000000 0.00000000 0.20833333 1.0 0.00000000 -0.00000000 0.19444444 1.0 0.00000000 0.00000000 0.18055556 1.0 0.00000000 -0.00000000 0.16666667 1.0 0.00000000 -0.00000000 0.15277778 1.0 -0.00000000 0.00000000 0.13888889 1.0 0.00000000 0.00000000 0.12500000 1.0 -0.00000000 0.00000000 0.11111111 1.0 -0.00000000 0.00000000 0.09722222 1.0 0.00000000 -0.00000000 0.08333333 1.0 -0.00000000 0.00000000 0.06944444 1.0 0.00000000 -0.00000000 0.05555556 1.0 0.00000000 0.00000000 0.04166667 1.0 0.00000000 0.00000000 0.02777778 1.0 0.00000000 0.00000000 0.01388889 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 -0.01724138 0.01724138 0.00000000 1.0 -0.03448276 0.03448276 0.00000000 1.0 -0.05172414 0.05172414 0.00000000 1.0 -0.06896552 0.06896552 0.00000000 1.0 -0.08620690 0.08620690 0.00000000 1.0 -0.10344828 0.10344828 0.00000000 1.0 -0.12068966 0.12068966 0.00000000 1.0 -0.13793103 0.13793103 0.00000000 1.0 -0.15517241 0.15517241 0.00000000 1.0 -0.17241379 0.17241379 0.00000000 1.0 -0.18965517 0.18965517 0.00000000 1.0 -0.20689655 0.20689655 0.00000000 1.0 -0.22413793 0.22413793 0.00000000 1.0 -0.24137931 0.24137931 0.00000000 1.0 -0.25862069 0.25862069 0.00000000 1.0 -0.27586207 0.27586207 0.00000000 1.0 -0.29310345 0.29310345 0.00000000 1.0 -0.31034483 0.31034483 0.00000000 1.0 -0.32758621 0.32758621 0.00000000 1.0 -0.34482759 0.34482759 0.00000000 1.0 -0.36206897 0.36206897 0.00000000 1.0 -0.37931034 0.37931034 0.00000000 1.0 -0.39655172 0.39655172 0.00000000 1.0 -0.41379310 0.41379310 0.00000000 1.0 -0.43103448 0.43103448 0.00000000 1.0 -0.44827586 0.44827586 0.00000000 1.0 -0.46551724 0.46551724 0.00000000 1.0 -0.48275862 0.48275862 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.50000000 0.50000000 0.00000000 1.0 -0.49429293 0.50570707 0.00000000 1.0 -0.48858585 0.51141415 0.00000000 1.0 -0.48287878 0.51712122 0.00000000 1.0 -0.47717170 0.52282830 0.00000000 1.0 -0.47146463 0.52853537 0.00000000 1.0 -0.46575755 0.53424245 0.00000000 1.0 -0.46005048 0.53994952 0.00000000 1.0 -0.45434340 0.54565660 0.00000000 1.0 -0.44863633 0.55136367 0.00000000 1.0 -0.44292925 0.55707075 0.00000000 1.0 -0.43722218 0.56277782 0.00000000 1.0 -0.43151510 0.56848490 0.00000000 1.0 -0.42580803 0.57419197 0.00000000 1.0 -0.42010095 0.57989905 0.00000000 1.0 -0.41439388 0.58560612 0.00000000 1.0 -0.40868680 0.59131320 0.00000000 1.0 -0.40297973 0.59702027 0.00000000 1.0 -0.39727265 0.60272735 0.00000000 1.0 -0.39156558 0.60843442 0.00000000 1.0 -0.38585851 0.61414149 0.00000000 1.0 -0.38015143 0.61984857 0.00000000 1.0 -0.37444436 0.62555564 0.00000000 1.0 -0.36873728 0.63126272 0.00000000 1.0 -0.36303021 0.63696979 0.00000000 1.0 -0.35732313 0.64267687 0.00000000 1.0 -0.35161606 0.64838394 0.00000000 1.0 -0.34590898 0.65409102 0.00000000 1.0 -0.34020191 0.65979809 0.00000000 1.0 -0.33449483 0.66550517 0.00000000 1.0 -0.32878776 0.67121224 0.00000000 1.0 -0.32308068 0.67691932 0.00000000 1.0 -0.31737361 0.68262639 0.00000000 1.0 -0.31166653 0.68833347 0.00000000 1.0 -0.30595946 0.69404054 0.00000000 1.0 -0.30025238 0.69974762 0.00000000 1.0 -0.29454531 0.70545469 0.00000000 1.0 -0.28883823 0.71116177 0.00000000 1.0 -0.28313116 0.71686884 0.00000000 1.0 -0.27742409 0.72257591 0.00000000 1.0 -0.27742409 0.72257591 0.00000000 1.0 -0.27742409 0.72257591 0.01388889 1.0 -0.27742409 0.72257591 0.02777778 1.0 -0.27742409 0.72257591 0.04166667 1.0 -0.27742409 0.72257591 0.05555556 1.0 -0.27742409 0.72257591 0.06944444 1.0 -0.27742409 0.72257591 0.08333333 1.0 -0.27742409 0.72257591 0.09722222 1.0 -0.27742409 0.72257591 0.11111111 1.0 -0.27742409 0.72257591 0.12500000 1.0 -0.27742409 0.72257591 0.13888889 1.0 -0.27742409 0.72257591 0.15277778 1.0 -0.27742409 0.72257591 0.16666667 1.0 -0.27742409 0.72257591 0.18055556 1.0 -0.27742409 0.72257591 0.19444444 1.0 -0.27742409 0.72257591 0.20833333 1.0 -0.27742409 0.72257591 0.22222222 1.0 -0.27742409 0.72257591 0.23611111 1.0 -0.27742409 0.72257591 0.25000000 1.0 -0.27742409 0.72257591 0.26388889 1.0 -0.27742409 0.72257591 0.27777778 1.0 -0.27742409 0.72257591 0.29166667 1.0 -0.27742409 0.72257591 0.30555556 1.0 -0.27742409 0.72257591 0.31944444 1.0 -0.27742409 0.72257591 0.33333333 1.0 -0.27742409 0.72257591 0.34722222 1.0 -0.27742409 0.72257591 0.36111111 1.0 -0.27742409 0.72257591 0.37500000 1.0 -0.27742409 0.72257591 0.38888889 1.0 -0.27742409 0.72257591 0.40277778 1.0 -0.27742409 0.72257591 0.41666667 1.0 -0.27742409 0.72257591 0.43055556 1.0 -0.27742409 0.72257591 0.44444444 1.0 -0.27742409 0.72257591 0.45833333 1.0 -0.27742409 0.72257591 0.47222222 1.0 -0.27742409 0.72257591 0.48611111 1.0 -0.27742409 0.72257591 0.50000000 1.0 -0.27742409 0.72257591 0.50000000 1.0 -0.28313116 0.71686884 0.50000000 1.0 -0.28883823 0.71116177 0.50000000 1.0 -0.29454531 0.70545469 0.50000000 1.0 -0.30025238 0.69974762 0.50000000 1.0 -0.30595946 0.69404054 0.50000000 1.0 -0.31166653 0.68833347 0.50000000 1.0 -0.31737361 0.68262639 0.50000000 1.0 -0.32308068 0.67691932 0.50000000 1.0 -0.32878776 0.67121224 0.50000000 1.0 -0.33449483 0.66550517 0.50000000 1.0 -0.34020191 0.65979809 0.50000000 1.0 -0.34590898 0.65409102 0.50000000 1.0 -0.35161606 0.64838394 0.50000000 1.0 -0.35732313 0.64267687 0.50000000 1.0 -0.36303021 0.63696979 0.50000000 1.0 -0.36873728 0.63126272 0.50000000 1.0 -0.37444436 0.62555564 0.50000000 1.0 -0.38015143 0.61984857 0.50000000 1.0 -0.38585851 0.61414149 0.50000000 1.0 -0.39156558 0.60843442 0.50000000 1.0 -0.39727265 0.60272735 0.50000000 1.0 -0.40297973 0.59702027 0.50000000 1.0 -0.40868680 0.59131320 0.50000000 1.0 -0.41439388 0.58560612 0.50000000 1.0 -0.42010095 0.57989905 0.50000000 1.0 -0.42580803 0.57419197 0.50000000 1.0 -0.43151510 0.56848490 0.50000000 1.0 -0.43722218 0.56277782 0.50000000 1.0 -0.44292925 0.55707075 0.50000000 1.0 -0.44863633 0.55136367 0.50000000 1.0 -0.45434340 0.54565660 0.50000000 1.0 -0.46005048 0.53994952 0.50000000 1.0 -0.46575755 0.53424245 0.50000000 1.0 -0.47146463 0.52853537 0.50000000 1.0 -0.47717170 0.52282830 0.50000000 1.0 -0.48287878 0.51712122 0.50000000 1.0 -0.48858585 0.51141415 0.50000000 1.0 -0.49429293 0.50570707 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0 -0.50000000 0.50000000 0.48611111 1.0 -0.50000000 0.50000000 0.47222222 1.0 -0.50000000 0.50000000 0.45833333 1.0 -0.50000000 0.50000000 0.44444444 1.0 -0.50000000 0.50000000 0.43055556 1.0 -0.50000000 0.50000000 0.41666667 1.0 -0.50000000 0.50000000 0.40277778 1.0 -0.50000000 0.50000000 0.38888889 1.0 -0.50000000 0.50000000 0.37500000 1.0 -0.50000000 0.50000000 0.36111111 1.0 -0.50000000 0.50000000 0.34722222 1.0 -0.50000000 0.50000000 0.33333333 1.0 -0.50000000 0.50000000 0.31944444 1.0 -0.50000000 0.50000000 0.30555556 1.0 -0.50000000 0.50000000 0.29166667 1.0 -0.50000000 0.50000000 0.27777778 1.0 -0.50000000 0.50000000 0.26388889 1.0 -0.50000000 0.50000000 0.25000000 1.0 -0.50000000 0.50000000 0.23611111 1.0 -0.50000000 0.50000000 0.22222222 1.0 -0.50000000 0.50000000 0.20833333 1.0 -0.50000000 0.50000000 0.19444444 1.0 -0.50000000 0.50000000 0.18055556 1.0 -0.50000000 0.50000000 0.16666667 1.0 -0.50000000 0.50000000 0.15277778 1.0 -0.50000000 0.50000000 0.13888889 1.0 -0.50000000 0.50000000 0.12500000 1.0 -0.50000000 0.50000000 0.11111111 1.0 -0.50000000 0.50000000 0.09722222 1.0 -0.50000000 0.50000000 0.08333333 1.0 -0.50000000 0.50000000 0.06944444 1.0 -0.50000000 0.50000000 0.05555556 1.0 -0.50000000 0.50000000 0.04166667 1.0 -0.50000000 0.50000000 0.02777778 1.0 -0.50000000 0.50000000 0.01388889 1.0 -0.50000000 0.50000000 0.00000000 1.0 0.00000000 -0.00000000 0.50000000 1.0 -0.01724138 0.01724138 0.50000000 1.0 -0.03448276 0.03448276 0.50000000 1.0 -0.05172414 0.05172414 0.50000000 1.0 -0.06896552 0.06896552 0.50000000 1.0 -0.08620690 0.08620690 0.50000000 1.0 -0.10344828 0.10344828 0.50000000 1.0 -0.12068966 0.12068966 0.50000000 1.0 -0.13793103 0.13793103 0.50000000 1.0 -0.15517241 0.15517241 0.50000000 1.0 -0.17241379 0.17241379 0.50000000 1.0 -0.18965517 0.18965517 0.50000000 1.0 -0.20689655 0.20689655 0.50000000 1.0 -0.22413793 0.22413793 0.50000000 1.0 -0.24137931 0.24137931 0.50000000 1.0 -0.25862069 0.25862069 0.50000000 1.0 -0.27586207 0.27586207 0.50000000 1.0 -0.29310345 0.29310345 0.50000000 1.0 -0.31034483 0.31034483 0.50000000 1.0 -0.32758621 0.32758621 0.50000000 1.0 -0.34482759 0.34482759 0.50000000 1.0 -0.36206897 0.36206897 0.50000000 1.0 -0.37931034 0.37931034 0.50000000 1.0 -0.39655172 0.39655172 0.50000000 1.0 -0.41379310 0.41379310 0.50000000 1.0 -0.43103448 0.43103448 0.50000000 1.0 -0.44827586 0.44827586 0.50000000 1.0 -0.46551724 0.46551724 0.50000000 1.0 -0.48275862 0.48275862 0.50000000 1.0 -0.50000000 0.50000000 0.50000000 1.0