! Pwscf input file created with ciftopw.py ! Compound: As2O3 &control calculation = 'bands' prefix = 'As2O3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 24.5687055281868005 celldm(2) = 0.3496600313817186 celldm(3) = 0.5190369109974478 celldm(4) = 0.6139158910967656 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 2 ecutwfc = 47.00000000 ecutrho = 324.00000000 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 O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF As 74.9216 As.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 238 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.01666667 1.0 0.00000000 0.00000000 0.03333333 1.0 0.00000000 0.00000000 0.05000000 1.0 0.00000000 0.00000000 0.06666667 1.0 0.00000000 0.00000000 0.08333333 1.0 0.00000000 0.00000000 0.10000000 1.0 0.00000000 0.00000000 0.11666667 1.0 0.00000000 0.00000000 0.13333333 1.0 0.00000000 0.00000000 0.15000000 1.0 0.00000000 0.00000000 0.16666667 1.0 0.00000000 0.00000000 0.18333333 1.0 0.00000000 0.00000000 0.20000000 1.0 0.00000000 0.00000000 0.21666667 1.0 0.00000000 0.00000000 0.23333333 1.0 0.00000000 0.00000000 0.25000000 1.0 0.00000000 0.00000000 0.26666667 1.0 0.00000000 0.00000000 0.28333333 1.0 0.00000000 0.00000000 0.30000000 1.0 0.00000000 0.00000000 0.31666667 1.0 0.00000000 0.00000000 0.33333333 1.0 0.00000000 0.00000000 0.35000000 1.0 0.00000000 0.00000000 0.36666667 1.0 0.00000000 0.00000000 0.38333333 1.0 0.00000000 0.00000000 0.40000000 1.0 0.00000000 0.00000000 0.41666667 1.0 0.00000000 0.00000000 0.43333333 1.0 0.00000000 0.00000000 0.45000000 1.0 0.00000000 0.00000000 0.46666667 1.0 0.00000000 0.00000000 0.48333333 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.01425949 0.51299467 1.0 0.00000000 0.02851898 0.52598934 1.0 0.00000000 0.04277848 0.53898400 1.0 0.00000000 0.05703797 0.55197867 1.0 0.00000000 0.07129746 0.56497334 1.0 0.00000000 0.08555695 0.57796801 1.0 0.00000000 0.09981645 0.59096268 1.0 0.00000000 0.11407594 0.60395734 1.0 0.00000000 0.12833543 0.61695201 1.0 0.00000000 0.14259492 0.62994668 1.0 0.00000000 0.15685442 0.64294135 1.0 0.00000000 0.17111391 0.65593602 1.0 0.00000000 0.18537340 0.66893068 1.0 0.00000000 0.19963289 0.68192535 1.0 0.00000000 0.21389238 0.69492002 1.0 0.00000000 0.22815188 0.70791469 1.0 0.00000000 0.24241137 0.72090936 1.0 0.00000000 0.25667086 0.73390402 1.0 0.00000000 0.27093035 0.74689869 1.0 0.00000000 0.28518985 0.75989336 1.0 0.00000000 0.29944934 0.77288803 1.0 0.00000000 0.31370883 0.78588270 1.0 0.00000000 0.32796832 0.79887736 1.0 0.00000000 0.34222781 0.81187203 1.0 0.00000000 0.35648731 0.82486670 1.0 0.00000000 0.37074680 0.83786137 1.0 0.00000000 0.38500629 0.85085604 1.0 0.00000000 0.39926578 0.86385070 1.0 0.00000000 0.41352528 0.87684537 1.0 0.00000000 0.42778477 0.88984004 1.0 0.00000000 0.44204426 0.90283471 1.0 0.00000000 0.45630375 0.91582938 1.0 0.00000000 0.47056325 0.92882404 1.0 0.00000000 0.47056325 0.92882404 1.0 0.00000000 0.47165350 0.91294167 1.0 0.00000000 0.47274375 0.89705930 1.0 0.00000000 0.47383400 0.88117693 1.0 0.00000000 0.47492425 0.86529456 1.0 0.00000000 0.47601450 0.84941218 1.0 0.00000000 0.47710475 0.83352981 1.0 0.00000000 0.47819500 0.81764744 1.0 0.00000000 0.47928525 0.80176507 1.0 0.00000000 0.48037550 0.78588270 1.0 0.00000000 0.48146575 0.77000032 1.0 0.00000000 0.48255600 0.75411795 1.0 0.00000000 0.48364625 0.73823558 1.0 0.00000000 0.48473650 0.72235321 1.0 0.00000000 0.48582675 0.70647084 1.0 0.00000000 0.48691700 0.69058846 1.0 0.00000000 0.48800725 0.67470609 1.0 0.00000000 0.48909750 0.65882372 1.0 0.00000000 0.49018775 0.64294135 1.0 0.00000000 0.49127800 0.62705898 1.0 0.00000000 0.49236825 0.61117660 1.0 0.00000000 0.49345850 0.59529423 1.0 0.00000000 0.49454875 0.57941186 1.0 0.00000000 0.49563900 0.56352949 1.0 0.00000000 0.49672925 0.54764712 1.0 0.00000000 0.49781950 0.53176474 1.0 0.00000000 0.49890975 0.51588237 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.03846154 0.50000000 0.50000000 1.0 0.07692308 0.50000000 0.50000000 1.0 0.11538462 0.50000000 0.50000000 1.0 0.15384615 0.50000000 0.50000000 1.0 0.19230769 0.50000000 0.50000000 1.0 0.23076923 0.50000000 0.50000000 1.0 0.26923077 0.50000000 0.50000000 1.0 0.30769231 0.50000000 0.50000000 1.0 0.34615385 0.50000000 0.50000000 1.0 0.38461538 0.50000000 0.50000000 1.0 0.42307692 0.50000000 0.50000000 1.0 0.46153846 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50109025 0.48411763 1.0 0.50000000 0.50218050 0.46823526 1.0 0.50000000 0.50327075 0.45235288 1.0 0.50000000 0.50436100 0.43647051 1.0 0.50000000 0.50545125 0.42058814 1.0 0.50000000 0.50654150 0.40470577 1.0 0.50000000 0.50763175 0.38882340 1.0 0.50000000 0.50872200 0.37294102 1.0 0.50000000 0.50981225 0.35705865 1.0 0.50000000 0.51090250 0.34117628 1.0 0.50000000 0.51199275 0.32529391 1.0 0.50000000 0.51308300 0.30941154 1.0 0.50000000 0.51417325 0.29352916 1.0 0.50000000 0.51526350 0.27764679 1.0 0.50000000 0.51635375 0.26176442 1.0 0.50000000 0.51744400 0.24588205 1.0 0.50000000 0.51853425 0.22999968 1.0 0.50000000 0.51962450 0.21411730 1.0 0.50000000 0.52071475 0.19823493 1.0 0.50000000 0.52180500 0.18235256 1.0 0.50000000 0.52289525 0.16647019 1.0 0.50000000 0.52398550 0.15058782 1.0 0.50000000 0.52507575 0.13470544 1.0 0.50000000 0.52616600 0.11882307 1.0 0.50000000 0.52725625 0.10294070 1.0 0.50000000 0.52834650 0.08705833 1.0 0.50000000 0.52943675 0.07117596 1.0 0.50000000 0.52943675 0.07117596 1.0 0.50000000 0.52207757 0.05338197 1.0 0.50000000 0.51471838 0.03558798 1.0 0.50000000 0.50735919 0.01779399 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.46153846 0.50000000 0.00000000 1.0 0.42307692 0.50000000 0.00000000 1.0 0.38461538 0.50000000 0.00000000 1.0 0.34615385 0.50000000 0.00000000 1.0 0.30769231 0.50000000 0.00000000 1.0 0.26923077 0.50000000 0.00000000 1.0 0.23076923 0.50000000 0.00000000 1.0 0.19230769 0.50000000 0.00000000 1.0 0.15384615 0.50000000 0.00000000 1.0 0.11538462 0.50000000 0.00000000 1.0 0.07692308 0.50000000 0.00000000 1.0 0.03846154 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50735919 0.01779399 1.0 0.00000000 0.51471838 0.03558798 1.0 0.00000000 0.52207757 0.05338197 1.0 0.00000000 0.52943675 0.07117596 1.0 0.50000000 0.47056325 0.92882404 1.0 0.50000000 0.45630375 0.91582938 1.0 0.50000000 0.44204426 0.90283471 1.0 0.50000000 0.42778477 0.88984004 1.0 0.50000000 0.41352528 0.87684537 1.0 0.50000000 0.39926578 0.86385070 1.0 0.50000000 0.38500629 0.85085604 1.0 0.50000000 0.37074680 0.83786137 1.0 0.50000000 0.35648731 0.82486670 1.0 0.50000000 0.34222781 0.81187203 1.0 0.50000000 0.32796832 0.79887736 1.0 0.50000000 0.31370883 0.78588270 1.0 0.50000000 0.29944934 0.77288803 1.0 0.50000000 0.28518985 0.75989336 1.0 0.50000000 0.27093035 0.74689869 1.0 0.50000000 0.25667086 0.73390402 1.0 0.50000000 0.24241137 0.72090936 1.0 0.50000000 0.22815188 0.70791469 1.0 0.50000000 0.21389238 0.69492002 1.0 0.50000000 0.19963289 0.68192535 1.0 0.50000000 0.18537340 0.66893068 1.0 0.50000000 0.17111391 0.65593602 1.0 0.50000000 0.15685442 0.64294135 1.0 0.50000000 0.14259492 0.62994668 1.0 0.50000000 0.12833543 0.61695201 1.0 0.50000000 0.11407594 0.60395734 1.0 0.50000000 0.09981645 0.59096268 1.0 0.50000000 0.08555695 0.57796801 1.0 0.50000000 0.07129746 0.56497334 1.0 0.50000000 0.05703797 0.55197867 1.0 0.50000000 0.04277848 0.53898400 1.0 0.50000000 0.02851898 0.52598934 1.0 0.50000000 0.01425949 0.51299467 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.48333333 1.0 0.50000000 0.00000000 0.46666667 1.0 0.50000000 0.00000000 0.45000000 1.0 0.50000000 0.00000000 0.43333333 1.0 0.50000000 0.00000000 0.41666667 1.0 0.50000000 0.00000000 0.40000000 1.0 0.50000000 0.00000000 0.38333333 1.0 0.50000000 0.00000000 0.36666667 1.0 0.50000000 0.00000000 0.35000000 1.0 0.50000000 0.00000000 0.33333333 1.0 0.50000000 0.00000000 0.31666667 1.0 0.50000000 0.00000000 0.30000000 1.0 0.50000000 0.00000000 0.28333333 1.0 0.50000000 0.00000000 0.26666667 1.0 0.50000000 0.00000000 0.25000000 1.0 0.50000000 0.00000000 0.23333333 1.0 0.50000000 0.00000000 0.21666667 1.0 0.50000000 0.00000000 0.20000000 1.0 0.50000000 0.00000000 0.18333333 1.0 0.50000000 0.00000000 0.16666667 1.0 0.50000000 0.00000000 0.15000000 1.0 0.50000000 0.00000000 0.13333333 1.0 0.50000000 0.00000000 0.11666667 1.0 0.50000000 0.00000000 0.10000000 1.0 0.50000000 0.00000000 0.08333333 1.0 0.50000000 0.00000000 0.06666667 1.0 0.50000000 0.00000000 0.05000000 1.0 0.50000000 0.00000000 0.03333333 1.0 0.50000000 0.00000000 0.01666667 1.0 0.50000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.03846154 0.00000000 0.50000000 1.0 0.07692308 0.00000000 0.50000000 1.0 0.11538462 0.00000000 0.50000000 1.0 0.15384615 0.00000000 0.50000000 1.0 0.19230769 0.00000000 0.50000000 1.0 0.23076923 0.00000000 0.50000000 1.0 0.26923077 0.00000000 0.50000000 1.0 0.30769231 0.00000000 0.50000000 1.0 0.34615385 0.00000000 0.50000000 1.0 0.38461538 0.00000000 0.50000000 1.0 0.42307692 0.00000000 0.50000000 1.0 0.46153846 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0