Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:43:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 119 69 19 6500 2857 416 Max 120 70 20 6503 2885 422 Sum 4289 2497 685 234051 103477 15097 bravais-lattice index = 14 lattice parameter (alat) = 11.2231 a.u. unit-cell volume = 2376.8688 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.223083 celldm(2)= 1.325476 celldm(3)= 1.459596 celldm(4)= -0.336614 celldm(5)= -0.336071 celldm(6)= -0.063592 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.084289 1.322793 0.000000 ) a(3) = ( -0.490528 -0.523574 1.271092 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.063721 0.412158 ) b(2) = ( 0.000000 0.755976 0.311394 ) b(3) = ( 0.000000 0.000000 0.786725 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2622418), wk = 0.0555556 k( 3) = ( 0.0000000 0.2519921 0.1037979), wk = 0.0555556 k( 4) = ( 0.0000000 0.2519921 0.3660396), wk = 0.0555556 k( 5) = ( 0.0000000 0.2519921 -0.1584439), wk = 0.0555556 k( 6) = ( 0.2500000 0.0159302 0.1030394), wk = 0.0555556 k( 7) = ( 0.2500000 0.0159302 0.3652812), wk = 0.0555556 k( 8) = ( 0.2500000 0.0159302 -0.1592024), wk = 0.0555556 k( 9) = ( 0.2500000 0.2679223 0.2068373), wk = 0.0555556 k( 10) = ( 0.2500000 0.2679223 0.4690790), wk = 0.0555556 k( 11) = ( 0.2500000 0.2679223 -0.0554045), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2360619 -0.0007584), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2360619 0.2614833), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2360619 -0.2630002), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0318604 -0.2060788), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0318604 0.0561630), wk = 0.0555556 k( 17) = ( -0.5000000 0.2201317 -0.1022810), wk = 0.0555556 k( 18) = ( -0.5000000 0.2201317 0.1599608), wk = 0.0555556 k( 19) = ( -0.5000000 0.2201317 -0.3645227), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 234051 G-vectors FFT dimensions: ( 72, 90, 96) Smooth grid: 103477 G-vectors FFT dimensions: ( 50, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.84 Mb ( 734, 164) NL pseudopotentials 1.95 Mb ( 367, 348) Each V/rho on FFT grid 0.30 Mb ( 19440) Each G-vector array 0.05 Mb ( 6502) G-vector shells 0.05 Mb ( 6462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.35 Mb ( 734, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 1.74 Mb ( 348, 2, 164) Arrays for rho mixing 2.37 Mb ( 19440, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.98388, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 29.1 secs total energy = -733.03448182 Ry Harris-Foulkes estimate = -740.38758447 Ry estimated scf accuracy < 9.20374631 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-03, avg # of iterations = 4.1 total cpu time spent up to now is 59.2 secs total energy = -731.61323745 Ry Harris-Foulkes estimate = -752.54878400 Ry estimated scf accuracy < 68.74042348 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-03, avg # of iterations = 4.0 total cpu time spent up to now is 85.2 secs total energy = -738.48913732 Ry Harris-Foulkes estimate = -740.99385534 Ry estimated scf accuracy < 10.45388176 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-03, avg # of iterations = 1.0 total cpu time spent up to now is 98.2 secs total energy = -739.15372489 Ry Harris-Foulkes estimate = -739.82441305 Ry estimated scf accuracy < 5.55845429 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 111.6 secs total energy = -739.22780063 Ry Harris-Foulkes estimate = -739.94649526 Ry estimated scf accuracy < 7.61451621 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 126.3 secs total energy = -739.22395539 Ry Harris-Foulkes estimate = -739.74388667 Ry estimated scf accuracy < 2.80560082 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 1.4 total cpu time spent up to now is 139.8 secs total energy = -739.50475581 Ry Harris-Foulkes estimate = -739.72261919 Ry estimated scf accuracy < 4.00974731 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 153.1 secs total energy = -739.51115497 Ry Harris-Foulkes estimate = -739.65383757 Ry estimated scf accuracy < 2.09498894 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-03, avg # of iterations = 1.0 total cpu time spent up to now is 166.6 secs total energy = -739.57641166 Ry Harris-Foulkes estimate = -739.62836174 Ry estimated scf accuracy < 1.59397306 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 1.0 total cpu time spent up to now is 180.3 secs total energy = -739.56598139 Ry Harris-Foulkes estimate = -739.60355826 Ry estimated scf accuracy < 0.71375231 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-04, avg # of iterations = 1.0 total cpu time spent up to now is 193.8 secs total energy = -739.57013693 Ry Harris-Foulkes estimate = -739.60184019 Ry estimated scf accuracy < 0.50989228 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-04, avg # of iterations = 1.0 total cpu time spent up to now is 207.3 secs total energy = -739.58260204 Ry Harris-Foulkes estimate = -739.58870001 Ry estimated scf accuracy < 0.04669331 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 11.1 total cpu time spent up to now is 235.5 secs total energy = -739.58644574 Ry Harris-Foulkes estimate = -739.58973784 Ry estimated scf accuracy < 0.01309036 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 3.7 total cpu time spent up to now is 253.4 secs total energy = -739.58328000 Ry Harris-Foulkes estimate = -739.59225719 Ry estimated scf accuracy < 0.12796595 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 1.4 total cpu time spent up to now is 267.0 secs total energy = -739.58610044 Ry Harris-Foulkes estimate = -739.59138873 Ry estimated scf accuracy < 0.07983385 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 1.0 total cpu time spent up to now is 280.5 secs total energy = -739.58781446 Ry Harris-Foulkes estimate = -739.58956519 Ry estimated scf accuracy < 0.01845925 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 1.0 total cpu time spent up to now is 294.1 secs total energy = -739.58845369 Ry Harris-Foulkes estimate = -739.58964905 Ry estimated scf accuracy < 0.01928591 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 1.0 total cpu time spent up to now is 307.5 secs total energy = -739.58898783 Ry Harris-Foulkes estimate = -739.58911841 Ry estimated scf accuracy < 0.00081291 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.98E-07, avg # of iterations = 3.1 total cpu time spent up to now is 323.2 secs total energy = -739.58904007 Ry Harris-Foulkes estimate = -739.58912487 Ry estimated scf accuracy < 0.00088927 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 1.1 total cpu time spent up to now is 336.5 secs total energy = -739.58897874 Ry Harris-Foulkes estimate = -739.58921484 Ry estimated scf accuracy < 0.00540786 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 350.0 secs total energy = -739.58905883 Ry Harris-Foulkes estimate = -739.58914413 Ry estimated scf accuracy < 0.00105845 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 1.0 total cpu time spent up to now is 363.5 secs total energy = -739.58910748 Ry Harris-Foulkes estimate = -739.58911188 Ry estimated scf accuracy < 0.00005119 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-08, avg # of iterations = 3.0 total cpu time spent up to now is 379.8 secs total energy = -739.58911441 Ry Harris-Foulkes estimate = -739.58911491 Ry estimated scf accuracy < 0.00000491 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-09, avg # of iterations = 3.6 total cpu time spent up to now is 401.4 secs total energy = -739.58911582 Ry Harris-Foulkes estimate = -739.58911638 Ry estimated scf accuracy < 0.00000384 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 414.8 secs total energy = -739.58911610 Ry Harris-Foulkes estimate = -739.58911614 Ry estimated scf accuracy < 0.00000022 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.61E-10, avg # of iterations = 4.0 total cpu time spent up to now is 438.3 secs total energy = -739.58911613 Ry Harris-Foulkes estimate = -739.58911621 Ry estimated scf accuracy < 0.00000116 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.1 total cpu time spent up to now is 451.9 secs total energy = -739.58911615 Ry Harris-Foulkes estimate = -739.58911621 Ry estimated scf accuracy < 0.00000080 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 465.4 secs total energy = -739.58911616 Ry Harris-Foulkes estimate = -739.58911620 Ry estimated scf accuracy < 0.00000050 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.0 total cpu time spent up to now is 479.0 secs total energy = -739.58911618 Ry Harris-Foulkes estimate = -739.58911618 Ry estimated scf accuracy < 0.00000001 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-12, avg # of iterations = 3.0 total cpu time spent up to now is 500.7 secs total energy = -739.58911616 Ry Harris-Foulkes estimate = -739.58911621 Ry estimated scf accuracy < 0.00000098 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-12, avg # of iterations = 3.0 total cpu time spent up to now is 516.2 secs total energy = -739.58911618 Ry Harris-Foulkes estimate = -739.58911618 Ry estimated scf accuracy < 0.00000003 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-12, avg # of iterations = 2.9 total cpu time spent up to now is 531.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12921 PWs) bands (ev): -29.8811 -29.8811 -29.8673 -29.8673 -17.4632 -17.4632 -17.3182 -17.3182 -17.1827 -17.1827 -17.1029 -17.1029 -15.7068 -15.7068 -15.5787 -15.5787 -15.5567 -15.5567 -15.4069 -15.4069 -15.2151 -15.2151 -14.9449 -14.9449 -14.8703 -14.8703 -14.8222 -14.8222 -14.7942 -14.7942 -14.7485 -14.7485 -14.6929 -14.6929 -14.6687 -14.6687 -12.5733 -12.5733 -12.5715 -12.5715 -11.5402 -11.5402 -11.5030 -11.5030 -11.4469 -11.4469 -11.4218 -11.4218 -5.8921 -5.8921 -5.7333 -5.7333 -5.6363 -5.6363 -5.3383 -5.3383 -2.5354 -2.5354 -2.5318 -2.5318 -2.3918 -2.3918 -2.3712 -2.3712 -2.2743 -2.2743 -2.2032 -2.2032 -2.0740 -2.0740 -2.0674 -2.0674 -1.8509 -1.8509 -1.8419 -1.8419 -1.5797 -1.5797 -1.4920 -1.4920 -0.5518 -0.5518 -0.3794 -0.3794 -0.3627 -0.3627 -0.1920 -0.1920 -0.0778 -0.0778 -0.0323 -0.0323 0.0800 0.0800 0.0819 0.0819 0.2208 0.2208 0.2750 0.2750 0.3341 0.3341 0.4452 0.4452 0.6877 0.6877 0.7004 0.7004 0.8151 0.8151 0.8256 0.8256 1.0073 1.0073 1.0293 1.0293 1.1595 1.1595 1.2051 1.2051 1.2151 1.2151 1.3150 1.3150 1.3807 1.3807 1.3914 1.3914 1.4253 1.4253 1.4910 1.4910 1.6007 1.6007 1.6343 1.6343 1.6735 1.6735 1.6779 1.6779 1.7847 1.7847 1.9124 1.9124 6.1051 6.1051 7.2193 7.2193 7.3805 7.3805 7.8668 7.8668 9.5106 9.5106 9.6915 9.6915 9.7204 9.7204 9.8021 9.8021 9.8235 9.8235 9.9836 9.9836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8619 0.8619 0.3455 0.3455 0.0289 0.0289 0.0210 0.0210 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2622 ( 12937 PWs) bands (ev): -29.8811 -29.8811 -29.8673 -29.8673 -17.4609 -17.4609 -17.3146 -17.3146 -17.1697 -17.1697 -17.1290 -17.1290 -15.6920 -15.6920 -15.6049 -15.6049 -15.5039 -15.5039 -15.4531 -15.4531 -15.1473 -15.1473 -14.9446 -14.9446 -14.8887 -14.8887 -14.8736 -14.8736 -14.7800 -14.7800 -14.7597 -14.7597 -14.6836 -14.6836 -14.6698 -14.6698 -12.5730 -12.5730 -12.5719 -12.5719 -11.5409 -11.5409 -11.5039 -11.5039 -11.4476 -11.4476 -11.4198 -11.4198 -5.8019 -5.8019 -5.7159 -5.7159 -5.6195 -5.6195 -5.4663 -5.4663 -2.5673 -2.5673 -2.4622 -2.4622 -2.4258 -2.4258 -2.3094 -2.3094 -2.2470 -2.2470 -2.1681 -2.1681 -2.1392 -2.1392 -2.0362 -2.0362 -1.9381 -1.9381 -1.8657 -1.8657 -1.6377 -1.6377 -1.5523 -1.5523 -0.5015 -0.5015 -0.3368 -0.3368 -0.2651 -0.2651 -0.1894 -0.1894 -0.0660 -0.0660 0.0182 0.0182 0.0615 0.0615 0.1252 0.1252 0.1613 0.1613 0.2610 0.2610 0.4991 0.4991 0.5532 0.5532 0.5941 0.5941 0.7318 0.7318 0.7856 0.7856 0.7996 0.7996 0.8891 0.8891 1.0287 1.0287 1.1139 1.1139 1.1811 1.1811 1.2593 1.2593 1.2656 1.2656 1.3024 1.3024 1.3579 1.3579 1.3886 1.3886 1.5082 1.5082 1.6016 1.6016 1.6373 1.6373 1.6790 1.6790 1.7339 1.7339 1.7664 1.7664 1.9217 1.9217 6.4375 6.4375 7.0318 7.0318 7.4530 7.4530 7.7139 7.7139 9.5006 9.5006 9.6340 9.6340 9.7357 9.7357 9.8046 9.8047 9.8298 9.8299 9.9496 9.9497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.8545 0.8545 0.2977 0.2977 0.0195 0.0195 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520 0.1038 ( 12914 PWs) bands (ev): -29.8810 -29.8810 -29.8674 -29.8674 -17.4341 -17.4341 -17.3536 -17.3536 -17.1663 -17.1663 -17.1343 -17.1343 -15.6885 -15.6885 -15.5768 -15.5768 -15.5557 -15.5557 -15.4089 -15.4089 -15.1215 -15.1215 -14.9518 -14.9518 -14.8649 -14.8649 -14.8521 -14.8521 -14.8198 -14.8198 -14.7594 -14.7594 -14.7057 -14.7057 -14.6647 -14.6647 -12.5891 -12.5891 -12.5679 -12.5679 -11.5436 -11.5436 -11.5082 -11.5082 -11.4684 -11.4684 -11.4182 -11.4182 -5.8165 -5.8165 -5.7622 -5.7622 -5.6134 -5.6134 -5.3639 -5.3639 -2.5471 -2.5471 -2.4863 -2.4863 -2.4201 -2.4201 -2.3653 -2.3653 -2.2152 -2.2152 -2.1665 -2.1665 -2.0868 -2.0868 -1.9525 -1.9525 -1.8750 -1.8750 -1.8083 -1.8083 -1.7140 -1.7140 -1.6224 -1.6224 -0.5559 -0.5559 -0.3361 -0.3361 -0.2540 -0.2540 -0.2043 -0.2043 -0.1154 -0.1154 0.0010 0.0010 0.1139 0.1139 0.1662 0.1662 0.2505 0.2505 0.2852 0.2852 0.3776 0.3776 0.4341 0.4341 0.6277 0.6277 0.7014 0.7014 0.7370 0.7370 0.7842 0.7842 0.9542 0.9542 0.9865 0.9865 1.1004 1.1004 1.1220 1.1220 1.2597 1.2597 1.2883 1.2883 1.3543 1.3543 1.4107 1.4107 1.4421 1.4421 1.5058 1.5058 1.5790 1.5790 1.6152 1.6152 1.6464 1.6464 1.7309 1.7309 1.7644 1.7644 1.8887 1.8887 6.5010 6.5010 7.0860 7.0860 7.3546 7.3546 7.6323 7.6323 9.4004 9.4004 9.5909 9.5909 9.7878 9.7878 9.8989 9.8989 10.0152 10.0154 10.0587 10.0591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9686 0.9686 0.6829 0.6829 0.1785 0.1785 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520 0.3660 ( 12938 PWs) bands (ev): -29.8810 -29.8810 -29.8674 -29.8674 -17.4316 -17.4316 -17.3487 -17.3487 -17.1882 -17.1882 -17.1216 -17.1216 -15.6870 -15.6870 -15.6014 -15.6014 -15.5092 -15.5092 -15.4366 -15.4366 -15.1013 -15.1013 -14.9455 -14.9455 -14.9177 -14.9177 -14.8581 -14.8581 -14.7955 -14.7955 -14.7401 -14.7401 -14.7067 -14.7067 -14.6656 -14.6656 -12.5910 -12.5910 -12.5682 -12.5682 -11.5448 -11.5448 -11.5090 -11.5090 -11.4704 -11.4704 -11.4180 -11.4180 -5.8349 -5.8349 -5.6907 -5.6907 -5.5869 -5.5869 -5.4436 -5.4436 -2.5745 -2.5745 -2.4850 -2.4850 -2.3838 -2.3838 -2.3210 -2.3210 -2.2034 -2.2034 -2.1527 -2.1527 -2.0573 -2.0573 -1.9889 -1.9889 -1.9346 -1.9346 -1.8462 -1.8462 -1.7116 -1.7116 -1.6753 -1.6753 -0.5027 -0.5027 -0.3537 -0.3537 -0.2705 -0.2705 -0.1692 -0.1692 -0.0754 -0.0754 0.0898 0.0898 0.1431 0.1431 0.1849 0.1849 0.2144 0.2144 0.2761 0.2761 0.4150 0.4150 0.5290 0.5290 0.5634 0.5634 0.6475 0.6475 0.7156 0.7156 0.8072 0.8072 0.9187 0.9187 0.9608 0.9608 1.0863 1.0863 1.1514 1.1514 1.2097 1.2097 1.2794 1.2794 1.3087 1.3087 1.3657 1.3657 1.4567 1.4567 1.4791 1.4791 1.5561 1.5561 1.6134 1.6134 1.6541 1.6541 1.7574 1.7574 1.7835 1.7835 1.9203 1.9203 6.7964 6.7964 6.9583 6.9583 7.2834 7.2834 7.6046 7.6046 9.3792 9.3792 9.5723 9.5723 9.8075 9.8075 9.8561 9.8562 9.9027 9.9027 9.9689 9.9690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9940 0.7110 0.7110 0.1099 0.1099 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2520-0.1584 ( 12945 PWs) bands (ev): -29.8810 -29.8810 -29.8674 -29.8674 -17.4306 -17.4306 -17.3524 -17.3524 -17.1963 -17.1963 -17.1058 -17.1058 -15.6977 -15.6977 -15.6042 -15.6042 -15.5004 -15.5004 -15.4376 -15.4376 -15.1577 -15.1577 -14.9496 -14.9496 -14.8796 -14.8796 -14.8552 -14.8552 -14.7807 -14.7807 -14.7318 -14.7318 -14.7083 -14.7083 -14.6613 -14.6613 -12.5918 -12.5918 -12.5694 -12.5694 -11.5449 -11.5449 -11.5091 -11.5091 -11.4717 -11.4717 -11.4196 -11.4196 -5.8626 -5.8626 -5.7618 -5.7618 -5.5628 -5.5628 -5.3643 -5.3643 -2.5540 -2.5540 -2.4681 -2.4681 -2.3894 -2.3894 -2.3668 -2.3668 -2.2440 -2.2440 -2.1923 -2.1923 -2.0916 -2.0916 -1.9484 -1.9484 -1.8923 -1.8923 -1.8051 -1.8051 -1.6729 -1.6729 -1.6429 -1.6429 -0.5082 -0.5082 -0.3932 -0.3932 -0.3204 -0.3204 -0.1454 -0.1454 -0.0608 -0.0608 0.0414 0.0414 0.0808 0.0808 0.1848 0.1848 0.2213 0.2213 0.2503 0.2503 0.3836 0.3836 0.5076 0.5076 0.5961 0.5961 0.6864 0.6864 0.7467 0.7467 0.8368 0.8368 0.8689 0.8689 0.9897 0.9897 1.0636 1.0636 1.2053 1.2053 1.2898 1.2898 1.3139 1.3139 1.3286 1.3286 1.3865 1.3865 1.4161 1.4161 1.4809 1.4809 1.5522 1.5522 1.6061 1.6061 1.6355 1.6355 1.7357 1.7357 1.7691 1.7691 1.9105 1.9105 6.5758 6.5758 7.0329 7.0329 7.2815 7.2815 7.7645 7.7645 9.4482 9.4482 9.5048 9.5048 9.6967 9.6967 9.8336 9.8336 9.9015 9.9015 10.0336 10.0337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.8077 0.8077 0.3269 0.3269 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0159 0.1030 ( 12919 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4599 -17.4599 -17.3173 -17.3173 -17.1875 -17.1875 -17.1145 -17.1145 -15.6779 -15.6779 -15.5965 -15.5965 -15.5330 -15.5330 -15.4100 -15.4100 -15.1681 -15.1681 -14.9982 -14.9982 -14.8803 -14.8803 -14.8492 -14.8492 -14.8157 -14.8157 -14.7368 -14.7368 -14.6946 -14.6946 -14.6392 -14.6392 -12.5845 -12.5845 -12.5619 -12.5619 -11.5352 -11.5352 -11.5068 -11.5068 -11.4577 -11.4577 -11.4249 -11.4249 -5.8085 -5.8085 -5.6487 -5.6487 -5.6252 -5.6252 -5.3859 -5.3859 -2.6762 -2.6762 -2.6098 -2.6098 -2.4011 -2.4011 -2.3173 -2.3173 -2.2107 -2.2107 -2.1245 -2.1245 -2.0240 -2.0240 -1.9952 -1.9952 -1.8910 -1.8910 -1.7834 -1.7834 -1.6752 -1.6752 -1.6207 -1.6207 -0.5525 -0.5525 -0.3730 -0.3730 -0.2855 -0.2855 -0.1889 -0.1889 -0.1511 -0.1511 -0.0191 -0.0191 0.0618 0.0618 0.1421 0.1421 0.2104 0.2104 0.3506 0.3506 0.3913 0.3913 0.5347 0.5347 0.6031 0.6031 0.7208 0.7208 0.7902 0.7902 0.8649 0.8649 0.8798 0.8798 0.9880 0.9880 1.0939 1.0939 1.1951 1.1951 1.2244 1.2244 1.2743 1.2743 1.3327 1.3327 1.3746 1.3746 1.4232 1.4232 1.5020 1.5020 1.5357 1.5357 1.6125 1.6125 1.6525 1.6525 1.7262 1.7262 1.7603 1.7603 1.8898 1.8898 6.4854 6.4854 7.1656 7.1656 7.4520 7.4520 7.8116 7.8116 9.4699 9.4699 9.6202 9.6202 9.6713 9.6713 9.7357 9.7357 9.8469 9.8469 9.8844 9.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9987 0.9987 0.7241 0.7241 0.1220 0.1220 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0159 0.3653 ( 12950 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4438 -17.4438 -17.3193 -17.3193 -17.1935 -17.1935 -17.1348 -17.1348 -15.6386 -15.6386 -15.5709 -15.5709 -15.5324 -15.5324 -15.4579 -15.4579 -15.1235 -15.1235 -14.9987 -14.9987 -14.9136 -14.9136 -14.8882 -14.8882 -14.7820 -14.7820 -14.7294 -14.7294 -14.7002 -14.7002 -14.6572 -14.6572 -12.5832 -12.5832 -12.5611 -12.5611 -11.5348 -11.5348 -11.5061 -11.5061 -11.4582 -11.4582 -11.4225 -11.4225 -5.7552 -5.7552 -5.6860 -5.6860 -5.5388 -5.5388 -5.4952 -5.4952 -2.6730 -2.6730 -2.5466 -2.5466 -2.3983 -2.3983 -2.3218 -2.3218 -2.1686 -2.1686 -2.1151 -2.1151 -2.0716 -2.0716 -1.9918 -1.9918 -1.8973 -1.8973 -1.8464 -1.8464 -1.7550 -1.7550 -1.6588 -1.6588 -0.4946 -0.4946 -0.3705 -0.3705 -0.2305 -0.2305 -0.1230 -0.1230 -0.0682 -0.0682 0.0323 0.0323 0.0884 0.0884 0.1926 0.1926 0.2204 0.2204 0.3032 0.3032 0.3989 0.3989 0.5168 0.5168 0.5783 0.5783 0.6565 0.6565 0.7375 0.7375 0.7711 0.7711 0.8625 0.8625 1.0000 1.0000 1.1193 1.1193 1.1695 1.1695 1.2082 1.2082 1.3009 1.3009 1.3199 1.3199 1.3470 1.3470 1.4017 1.4017 1.4688 1.4688 1.5025 1.5025 1.6226 1.6226 1.6389 1.6389 1.7425 1.7425 1.8315 1.8315 1.9200 1.9200 6.7959 6.7959 6.9741 6.9741 7.5827 7.5827 7.5978 7.5978 9.4223 9.4223 9.5140 9.5140 9.7087 9.7087 9.7782 9.7782 9.9179 9.9179 9.9923 9.9923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5551 0.5551 0.2742 0.2742 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0159-0.1592 ( 12930 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4410 -17.4410 -17.3322 -17.3322 -17.1957 -17.1957 -17.1158 -17.1158 -15.6639 -15.6639 -15.6054 -15.6054 -15.4978 -15.4978 -15.4258 -15.4258 -15.1783 -15.1783 -15.0364 -15.0364 -14.8894 -14.8894 -14.8435 -14.8435 -14.7609 -14.7609 -14.7466 -14.7466 -14.6995 -14.6995 -14.6461 -14.6461 -12.5845 -12.5845 -12.5624 -12.5624 -11.5363 -11.5363 -11.5073 -11.5073 -11.4571 -11.4571 -11.4240 -11.4240 -5.8169 -5.8169 -5.6832 -5.6832 -5.5853 -5.5853 -5.3866 -5.3866 -2.6146 -2.6146 -2.4978 -2.4978 -2.4227 -2.4227 -2.3575 -2.3575 -2.2996 -2.2996 -2.1005 -2.1005 -2.0506 -2.0506 -1.9658 -1.9658 -1.9298 -1.9298 -1.7916 -1.7916 -1.7304 -1.7304 -1.6942 -1.6942 -0.4150 -0.4150 -0.3831 -0.3831 -0.2617 -0.2617 -0.1118 -0.1118 -0.0860 -0.0860 -0.0300 -0.0300 0.0627 0.0627 0.2002 0.2002 0.2527 0.2527 0.2979 0.2979 0.4102 0.4102 0.4919 0.4919 0.5477 0.5477 0.6909 0.6909 0.7433 0.7433 0.8534 0.8534 0.9325 0.9325 1.0037 1.0037 1.0371 1.0371 1.1443 1.1443 1.2140 1.2140 1.2537 1.2537 1.3379 1.3379 1.3623 1.3623 1.4044 1.4044 1.4648 1.4648 1.5607 1.5607 1.6049 1.6049 1.6781 1.6781 1.7068 1.7068 1.7996 1.7996 1.9099 1.9099 6.5352 6.5352 7.1793 7.1793 7.4283 7.4283 7.7902 7.7902 9.4477 9.4477 9.5177 9.5177 9.6786 9.6786 9.7637 9.7638 9.8830 9.8831 10.0554 10.0558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.8216 0.8216 0.0208 0.0208 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2679 0.2068 ( 12923 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4326 -17.4326 -17.3529 -17.3529 -17.1920 -17.1920 -17.1188 -17.1188 -15.6662 -15.6662 -15.6005 -15.6005 -15.5294 -15.5294 -15.4083 -15.4083 -15.0848 -15.0848 -14.9876 -14.9876 -14.9136 -14.9136 -14.8708 -14.8708 -14.8038 -14.8038 -14.7517 -14.7517 -14.6967 -14.6967 -14.6521 -14.6521 -12.6010 -12.6010 -12.5590 -12.5590 -11.5496 -11.5496 -11.5134 -11.5134 -11.4661 -11.4661 -11.4220 -11.4220 -5.7475 -5.7475 -5.6794 -5.6794 -5.5789 -5.5789 -5.4328 -5.4328 -2.6068 -2.6068 -2.5618 -2.5618 -2.3903 -2.3903 -2.3106 -2.3106 -2.1828 -2.1828 -2.1315 -2.1315 -2.0202 -2.0202 -1.9835 -1.9835 -1.9502 -1.9502 -1.7869 -1.7869 -1.7127 -1.7127 -1.6188 -1.6188 -0.5896 -0.5896 -0.3487 -0.3487 -0.2230 -0.2230 -0.2122 -0.2122 -0.1383 -0.1383 -0.0495 -0.0495 0.0904 0.0904 0.1867 0.1867 0.2258 0.2258 0.2653 0.2653 0.4493 0.4493 0.5065 0.5065 0.6023 0.6023 0.6337 0.6337 0.7022 0.7022 0.8251 0.8251 0.8998 0.8998 1.0110 1.0110 1.0791 1.0791 1.1284 1.1284 1.2297 1.2297 1.3030 1.3030 1.3507 1.3507 1.3784 1.3784 1.4521 1.4521 1.5191 1.5191 1.5534 1.5534 1.5842 1.5842 1.6094 1.6094 1.6840 1.6840 1.7742 1.7742 1.8936 1.8936 6.7904 6.7904 7.0536 7.0536 7.4710 7.4710 7.6204 7.6204 9.4277 9.4277 9.5266 9.5266 9.8161 9.8161 9.8847 9.8847 9.9113 9.9113 9.9720 9.9721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9951 0.9951 0.9547 0.9547 0.7673 0.7673 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2679 0.4691 ( 12924 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4074 -17.4074 -17.3572 -17.3572 -17.2343 -17.2343 -17.1019 -17.1019 -15.6468 -15.6468 -15.5718 -15.5718 -15.5297 -15.5297 -15.4394 -15.4394 -15.1258 -15.1258 -15.0446 -15.0446 -14.8982 -14.8982 -14.8290 -14.8290 -14.7643 -14.7643 -14.7159 -14.7159 -14.7046 -14.7046 -14.6868 -14.6868 -12.6018 -12.6018 -12.5599 -12.5599 -11.5508 -11.5508 -11.5138 -11.5138 -11.4667 -11.4667 -11.4223 -11.4223 -5.7880 -5.7880 -5.6789 -5.6789 -5.5733 -5.5733 -5.4015 -5.4015 -2.5336 -2.5336 -2.5022 -2.5022 -2.4668 -2.4668 -2.2730 -2.2730 -2.2168 -2.2168 -2.1560 -2.1560 -2.0971 -2.0971 -2.0041 -2.0041 -1.8744 -1.8744 -1.7894 -1.7894 -1.7571 -1.7571 -1.6654 -1.6654 -0.4901 -0.4901 -0.3315 -0.3315 -0.2751 -0.2751 -0.1450 -0.1450 -0.1123 -0.1123 0.0438 0.0438 0.1398 0.1398 0.1781 0.1781 0.2500 0.2500 0.3220 0.3220 0.3680 0.3680 0.4403 0.4403 0.5335 0.5335 0.6337 0.6337 0.7019 0.7019 0.7990 0.7990 0.8765 0.8765 0.9964 0.9964 1.0575 1.0575 1.1664 1.1664 1.2573 1.2573 1.2751 1.2751 1.3299 1.3299 1.3710 1.3710 1.4068 1.4068 1.4514 1.4514 1.5193 1.5193 1.5995 1.5995 1.6345 1.6345 1.7241 1.7241 1.8085 1.8085 1.9165 1.9165 6.9037 6.9037 7.0001 7.0001 7.3713 7.3713 7.7246 7.7246 9.4353 9.4353 9.5226 9.5226 9.6725 9.6725 9.7944 9.7944 9.8847 9.8847 10.0190 10.0192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.8726 0.8726 0.3421 0.3421 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2679-0.0554 ( 12916 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4331 -17.4331 -17.3436 -17.3436 -17.1872 -17.1872 -17.1339 -17.1339 -15.6750 -15.6750 -15.6064 -15.6064 -15.4979 -15.4979 -15.4227 -15.4227 -15.1185 -15.1185 -14.9852 -14.9852 -14.8949 -14.8949 -14.8548 -14.8548 -14.7990 -14.7990 -14.7501 -14.7501 -14.6993 -14.6993 -14.6566 -14.6566 -12.6018 -12.6018 -12.5595 -12.5595 -11.5500 -11.5500 -11.5141 -11.5141 -11.4659 -11.4659 -11.4234 -11.4234 -5.7914 -5.7914 -5.7223 -5.7223 -5.4987 -5.4987 -5.4254 -5.4254 -2.5830 -2.5830 -2.4570 -2.4570 -2.3548 -2.3548 -2.3005 -2.3005 -2.2458 -2.2458 -2.1898 -2.1898 -2.1196 -2.1196 -2.0163 -2.0163 -1.9241 -1.9241 -1.7758 -1.7758 -1.7291 -1.7291 -1.6379 -1.6379 -0.4707 -0.4707 -0.3612 -0.3612 -0.2923 -0.2923 -0.2445 -0.2445 -0.0484 -0.0484 -0.0398 -0.0398 0.0984 0.0984 0.2145 0.2145 0.2846 0.2846 0.3767 0.3767 0.4156 0.4156 0.4320 0.4320 0.5236 0.5236 0.6997 0.6997 0.7226 0.7226 0.8466 0.8466 0.8888 0.8888 0.9195 0.9195 1.0664 1.0664 1.1470 1.1470 1.2311 1.2311 1.2563 1.2563 1.3409 1.3409 1.4191 1.4191 1.4258 1.4258 1.4823 1.4823 1.5313 1.5313 1.6014 1.6014 1.6537 1.6537 1.6853 1.6853 1.7240 1.7240 1.9102 1.9102 6.7300 6.7300 7.0987 7.0987 7.4028 7.4028 7.7619 7.7619 9.4498 9.4498 9.4896 9.4896 9.7010 9.7011 9.7712 9.7712 9.8942 9.8942 9.9647 9.9648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.8561 0.8561 0.1132 0.1132 0.0124 0.0124 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2361-0.0008 ( 12941 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4288 -17.4288 -17.3519 -17.3519 -17.2160 -17.2160 -17.0961 -17.0961 -15.6688 -15.6688 -15.5950 -15.5950 -15.5263 -15.5263 -15.3994 -15.3994 -15.1490 -15.1490 -15.0549 -15.0549 -14.8588 -14.8588 -14.8279 -14.8279 -14.7838 -14.7838 -14.7418 -14.7418 -14.7237 -14.7237 -14.6330 -14.6330 -12.6009 -12.6009 -12.5615 -12.5615 -11.5432 -11.5432 -11.5151 -11.5151 -11.4723 -11.4723 -11.4249 -11.4249 -5.7687 -5.7687 -5.7292 -5.7292 -5.5853 -5.5853 -5.3413 -5.3413 -2.6375 -2.6375 -2.5204 -2.5204 -2.4375 -2.4375 -2.3635 -2.3635 -2.2492 -2.2492 -2.1070 -2.1070 -1.9703 -1.9703 -1.9513 -1.9513 -1.8751 -1.8751 -1.7859 -1.7859 -1.7218 -1.7218 -1.6630 -1.6630 -0.4862 -0.4862 -0.3775 -0.3775 -0.3019 -0.3019 -0.1698 -0.1698 -0.1219 -0.1219 -0.0046 -0.0046 0.0411 0.0411 0.1565 0.1565 0.2199 0.2199 0.2551 0.2551 0.3774 0.3774 0.5347 0.5347 0.6072 0.6072 0.7166 0.7166 0.7463 0.7463 0.7668 0.7668 0.9195 0.9195 1.0270 1.0270 1.0605 1.0605 1.1142 1.1142 1.2284 1.2284 1.3063 1.3063 1.3264 1.3264 1.3488 1.3488 1.4436 1.4436 1.4760 1.4760 1.5703 1.5703 1.5891 1.5891 1.6942 1.6942 1.7065 1.7065 1.7457 1.7457 1.8800 1.8800 6.6650 6.6650 7.1252 7.1252 7.3809 7.3809 7.7537 7.7537 9.3988 9.3988 9.5138 9.5138 9.7486 9.7486 9.8423 9.8424 9.9207 9.9207 10.0732 10.0733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9832 0.9832 0.9362 0.9362 0.0065 0.0065 0.0026 0.0026 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2361 0.2615 ( 12925 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4330 -17.4330 -17.3259 -17.3259 -17.2239 -17.2239 -17.1182 -17.1182 -15.6501 -15.6501 -15.5749 -15.5749 -15.5273 -15.5273 -15.4439 -15.4439 -15.1242 -15.1242 -15.0014 -15.0014 -14.8923 -14.8923 -14.8543 -14.8543 -14.8024 -14.8024 -14.7284 -14.7284 -14.6965 -14.6965 -14.6612 -14.6612 -12.6007 -12.6007 -12.5603 -12.5603 -11.5426 -11.5426 -11.5143 -11.5143 -11.4733 -11.4733 -11.4247 -11.4247 -5.8021 -5.8021 -5.6865 -5.6865 -5.5381 -5.5381 -5.4009 -5.4009 -2.6611 -2.6611 -2.5286 -2.5286 -2.3627 -2.3627 -2.3065 -2.3065 -2.2158 -2.2158 -2.1385 -2.1385 -1.9968 -1.9968 -1.9634 -1.9634 -1.9164 -1.9164 -1.8299 -1.8299 -1.7787 -1.7787 -1.6456 -1.6456 -0.5211 -0.5211 -0.3309 -0.3309 -0.2767 -0.2767 -0.1870 -0.1870 -0.0609 -0.0609 0.0115 0.0115 0.0971 0.0971 0.1583 0.1583 0.2248 0.2248 0.3635 0.3635 0.3832 0.3832 0.5105 0.5105 0.5818 0.5818 0.6817 0.6817 0.7230 0.7230 0.8166 0.8166 0.8851 0.8851 0.9452 0.9452 1.0329 1.0329 1.1576 1.1576 1.2116 1.2116 1.2260 1.2260 1.3220 1.3220 1.3382 1.3382 1.4386 1.4386 1.5206 1.5206 1.5268 1.5268 1.6124 1.6124 1.6657 1.6657 1.7069 1.7069 1.7591 1.7591 1.9212 1.9212 6.8412 6.8412 7.0407 7.0407 7.3981 7.3981 7.7175 7.7175 9.3932 9.3932 9.4492 9.4492 9.6624 9.6624 9.7939 9.7939 9.9339 9.9339 10.0912 10.0912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9993 0.9993 0.7252 0.7252 0.0500 0.0500 0.0025 0.0025 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2361-0.2630 ( 12929 PWs) bands (ev): -29.8790 -29.8790 -29.8692 -29.8692 -17.4256 -17.4256 -17.3523 -17.3523 -17.1702 -17.1702 -17.1536 -17.1536 -15.6581 -15.6581 -15.6095 -15.6095 -15.4962 -15.4962 -15.4221 -15.4221 -15.0981 -15.0981 -14.9997 -14.9997 -14.8930 -14.8930 -14.8655 -14.8655 -14.8160 -14.8160 -14.7503 -14.7503 -14.7176 -14.7176 -14.6338 -14.6338 -12.6000 -12.6000 -12.5599 -12.5599 -11.5427 -11.5427 -11.5135 -11.5135 -11.4725 -11.4725 -11.4235 -11.4235 -5.8047 -5.8047 -5.6329 -5.6329 -5.5596 -5.5596 -5.4312 -5.4312 -2.6761 -2.6761 -2.4089 -2.4089 -2.3547 -2.3547 -2.2970 -2.2970 -2.2667 -2.2667 -2.1468 -2.1468 -2.0630 -2.0630 -1.9814 -1.9814 -1.8858 -1.8858 -1.8472 -1.8472 -1.7811 -1.7811 -1.6911 -1.6911 -0.4494 -0.4494 -0.3428 -0.3428 -0.2710 -0.2710 -0.1595 -0.1595 -0.0794 -0.0794 0.0514 0.0514 0.0851 0.0851 0.1430 0.1430 0.1829 0.1829 0.3153 0.3153 0.4269 0.4269 0.4843 0.4843 0.5681 0.5681 0.7434 0.7434 0.7968 0.7968 0.8258 0.8258 0.8699 0.8699 0.9226 0.9226 1.0145 1.0145 1.1085 1.1085 1.2276 1.2276 1.2579 1.2579 1.3271 1.3271 1.3516 1.3516 1.4108 1.4108 1.4820 1.4820 1.5507 1.5507 1.5900 1.5900 1.6437 1.6437 1.7217 1.7217 1.7725 1.7725 1.9268 1.9268 6.8192 6.8192 7.0892 7.0892 7.4465 7.4465 7.5984 7.5984 9.3602 9.3602 9.4498 9.4498 9.7228 9.7228 9.8777 9.8779 10.0313 10.0315 10.0778 10.0786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.9321 0.9321 0.2094 0.2094 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0319-0.2061 ( 12936 PWs) bands (ev): -29.8752 -29.8752 -29.8729 -29.8729 -17.4528 -17.4528 -17.3215 -17.3215 -17.1970 -17.1970 -17.1198 -17.1198 -15.6513 -15.6513 -15.6073 -15.6073 -15.5181 -15.5181 -15.4098 -15.4098 -15.1216 -15.1216 -15.0052 -15.0052 -14.9281 -14.9281 -14.8946 -14.8946 -14.7893 -14.7893 -14.7385 -14.7385 -14.6816 -14.6816 -14.6491 -14.6491 -12.5831 -12.5831 -12.5669 -12.5669 -11.5358 -11.5358 -11.5137 -11.5137 -11.4454 -11.4454 -11.4381 -11.4381 -5.7023 -5.7023 -5.6771 -5.6771 -5.5096 -5.5096 -5.4430 -5.4430 -2.7469 -2.7469 -2.6924 -2.6924 -2.4255 -2.4255 -2.2775 -2.2775 -2.2063 -2.2063 -2.0496 -2.0496 -1.9468 -1.9468 -1.9150 -1.9150 -1.8119 -1.8119 -1.8038 -1.8038 -1.7814 -1.7814 -1.7594 -1.7594 -0.5530 -0.5530 -0.3781 -0.3781 -0.2230 -0.2230 -0.2149 -0.2149 -0.1486 -0.1486 -0.0130 -0.0130 0.0220 0.0220 0.1633 0.1633 0.2862 0.2862 0.3147 0.3147 0.4438 0.4438 0.4551 0.4551 0.6870 0.6870 0.7339 0.7339 0.7751 0.7751 0.8438 0.8438 0.8698 0.8698 0.9023 0.9023 1.0619 1.0619 1.1628 1.1628 1.2133 1.2133 1.2502 1.2502 1.3317 1.3317 1.3355 1.3355 1.4207 1.4207 1.4774 1.4774 1.5467 1.5467 1.5921 1.5921 1.6158 1.6158 1.6850 1.6850 1.8005 1.8005 1.8870 1.8870 6.9942 6.9942 7.0436 7.0436 7.4290 7.4290 7.7743 7.7743 9.3135 9.3135 9.5596 9.5596 9.6964 9.6964 9.7307 9.7307 9.8377 9.8377 9.9832 9.9833 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9216 0.9216 0.6741 0.6741 0.0126 0.0126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0319 0.0562 ( 12945 PWs) bands (ev): -29.8751 -29.8751 -29.8729 -29.8729 -17.4250 -17.4250 -17.3350 -17.3350 -17.2198 -17.2198 -17.1198 -17.1198 -15.6164 -15.6164 -15.5754 -15.5754 -15.5230 -15.5230 -15.4264 -15.4264 -15.1526 -15.1526 -15.0793 -15.0793 -14.9234 -14.9234 -14.8585 -14.8585 -14.7825 -14.7825 -14.7308 -14.7308 -14.6845 -14.6845 -14.6321 -14.6321 -12.5816 -12.5816 -12.5687 -12.5687 -11.5352 -11.5352 -11.5143 -11.5143 -11.4439 -11.4439 -11.4393 -11.4393 -5.7842 -5.7842 -5.6176 -5.6176 -5.5218 -5.5218 -5.4176 -5.4176 -2.7267 -2.7267 -2.5833 -2.5833 -2.3974 -2.3974 -2.2683 -2.2683 -2.1829 -2.1829 -2.1381 -2.1381 -2.0219 -2.0219 -1.9982 -1.9982 -1.9018 -1.9018 -1.8433 -1.8433 -1.7686 -1.7686 -1.6979 -1.6979 -0.4347 -0.4347 -0.3261 -0.3261 -0.2238 -0.2238 -0.0693 -0.0693 -0.0380 -0.0380 0.0019 0.0019 0.0145 0.0145 0.1660 0.1660 0.2352 0.2352 0.3093 0.3093 0.3471 0.3471 0.3903 0.3903 0.6716 0.6716 0.6846 0.6846 0.7947 0.7947 0.8183 0.8183 0.8825 0.8825 0.8910 0.8910 1.0678 1.0678 1.1256 1.1256 1.1930 1.1930 1.2400 1.2400 1.3061 1.3061 1.3515 1.3515 1.3693 1.3693 1.4588 1.4588 1.5229 1.5229 1.5791 1.5791 1.6638 1.6638 1.7357 1.7357 1.8158 1.8158 1.9085 1.9085 6.9259 6.9259 7.1110 7.1110 7.5114 7.5114 7.6975 7.6975 9.3440 9.3440 9.5399 9.5399 9.5996 9.5996 9.7205 9.7205 9.9149 9.9150 10.0213 10.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2201-0.1023 ( 12923 PWs) bands (ev): -29.8751 -29.8751 -29.8729 -29.8729 -17.4250 -17.4250 -17.3531 -17.3531 -17.2326 -17.2326 -17.0894 -17.0894 -15.6578 -15.6578 -15.6018 -15.6018 -15.5147 -15.5147 -15.3946 -15.3946 -15.1256 -15.1256 -15.0699 -15.0699 -14.8800 -14.8800 -14.8555 -14.8555 -14.7660 -14.7660 -14.7344 -14.7344 -14.6883 -14.6883 -14.6705 -14.6705 -12.6055 -12.6055 -12.5620 -12.5620 -11.5578 -11.5578 -11.5169 -11.5169 -11.4635 -11.4635 -11.4268 -11.4268 -5.6888 -5.6888 -5.6448 -5.6448 -5.5198 -5.5198 -5.4553 -5.4553 -2.6278 -2.6278 -2.5960 -2.5960 -2.4453 -2.4453 -2.3851 -2.3851 -2.1897 -2.1897 -2.0624 -2.0624 -2.0066 -2.0066 -1.9153 -1.9153 -1.8780 -1.8780 -1.8115 -1.8115 -1.6984 -1.6984 -1.6667 -1.6667 -0.5131 -0.5131 -0.3865 -0.3865 -0.3031 -0.3031 -0.1552 -0.1552 -0.1092 -0.1092 -0.0450 -0.0450 0.0020 0.0020 0.1715 0.1715 0.2112 0.2112 0.2819 0.2819 0.3652 0.3652 0.5102 0.5102 0.5951 0.5951 0.6895 0.6895 0.7529 0.7529 0.8210 0.8210 0.9400 0.9400 0.9979 0.9979 1.0537 1.0537 1.0978 1.0978 1.2457 1.2457 1.2595 1.2595 1.2752 1.2752 1.3599 1.3599 1.4174 1.4174 1.4932 1.4932 1.5541 1.5541 1.5785 1.5785 1.6258 1.6258 1.7141 1.7141 1.7431 1.7431 1.8729 1.8729 6.9741 6.9741 7.0964 7.0964 7.5033 7.5033 7.7170 7.7170 9.3381 9.3381 9.5076 9.5076 9.7412 9.7412 9.8724 9.8724 9.9503 9.9504 10.0250 10.0251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9948 0.9948 0.9696 0.9696 0.4979 0.4979 0.0015 0.0015 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2201 0.1600 ( 12923 PWs) bands (ev): -29.8751 -29.8751 -29.8729 -29.8729 -17.4111 -17.4111 -17.3522 -17.3522 -17.2300 -17.2300 -17.1171 -17.1171 -15.6216 -15.6216 -15.5822 -15.5822 -15.5227 -15.5227 -15.4158 -15.4158 -15.1115 -15.1115 -15.0892 -15.0892 -14.8924 -14.8924 -14.8491 -14.8491 -14.7847 -14.7847 -14.7459 -14.7459 -14.7029 -14.7029 -14.6335 -14.6335 -12.6048 -12.6048 -12.5612 -12.5612 -11.5563 -11.5563 -11.5163 -11.5163 -11.4637 -11.4637 -11.4264 -11.4264 -5.7561 -5.7561 -5.6247 -5.6247 -5.5076 -5.5076 -5.4247 -5.4247 -2.6567 -2.6567 -2.4524 -2.4524 -2.3818 -2.3818 -2.3226 -2.3226 -2.2288 -2.2288 -2.1379 -2.1379 -2.0866 -2.0866 -1.9893 -1.9893 -1.8863 -1.8863 -1.8147 -1.8147 -1.7459 -1.7459 -1.6952 -1.6952 -0.4245 -0.4245 -0.3727 -0.3727 -0.2184 -0.2184 -0.1712 -0.1712 -0.1014 -0.1014 -0.0175 -0.0175 0.1286 0.1286 0.1364 0.1364 0.2349 0.2349 0.2532 0.2532 0.3745 0.3745 0.4469 0.4469 0.6170 0.6170 0.6901 0.6901 0.7544 0.7544 0.7984 0.7984 0.8996 0.8996 0.9555 0.9555 1.0187 1.0187 1.1307 1.1307 1.1966 1.1966 1.2551 1.2551 1.3130 1.3130 1.3341 1.3341 1.3964 1.3964 1.4111 1.4111 1.5468 1.5468 1.5673 1.5673 1.6414 1.6414 1.7198 1.7198 1.8038 1.8038 1.9064 1.9064 6.9537 6.9537 7.1217 7.1217 7.5997 7.5997 7.6344 7.6344 9.3406 9.3406 9.4581 9.4581 9.7391 9.7391 9.8492 9.8492 9.9298 9.9298 9.9802 9.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.9865 0.9865 0.2391 0.2391 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2201-0.3645 ( 12945 PWs) bands (ev): -29.8751 -29.8751 -29.8729 -29.8729 -17.4378 -17.4378 -17.3200 -17.3200 -17.2012 -17.2012 -17.1534 -17.1534 -15.6172 -15.6172 -15.5899 -15.5899 -15.5279 -15.5279 -15.4268 -15.4268 -15.0872 -15.0872 -14.9691 -14.9691 -14.9498 -14.9498 -14.8839 -14.8839 -14.8348 -14.8348 -14.7398 -14.7398 -14.6951 -14.6951 -14.6315 -14.6315 -12.6046 -12.6046 -12.5598 -12.5598 -11.5556 -11.5556 -11.5155 -11.5155 -11.4638 -11.4638 -11.4259 -11.4259 -5.7520 -5.7520 -5.6390 -5.6390 -5.4806 -5.4806 -5.4370 -5.4370 -2.6791 -2.6791 -2.5137 -2.5137 -2.3431 -2.3431 -2.3109 -2.3109 -2.1616 -2.1616 -2.1409 -2.1409 -2.0564 -2.0564 -1.9800 -1.9800 -1.9123 -1.9123 -1.8038 -1.8038 -1.7726 -1.7726 -1.7161 -1.7161 -0.4650 -0.4650 -0.3689 -0.3689 -0.3083 -0.3083 -0.1946 -0.1946 -0.0702 -0.0702 -0.0275 -0.0275 0.0346 0.0346 0.2235 0.2235 0.3023 0.3023 0.3365 0.3365 0.3812 0.3812 0.4422 0.4422 0.5871 0.5871 0.6987 0.6987 0.7720 0.7720 0.8106 0.8106 0.8906 0.8906 0.9237 0.9237 1.0709 1.0709 1.0946 1.0946 1.1981 1.1981 1.2480 1.2480 1.3072 1.3072 1.3560 1.3560 1.4074 1.4074 1.4475 1.4475 1.4914 1.4914 1.5820 1.5820 1.6480 1.6480 1.7009 1.7009 1.7812 1.7812 1.9135 1.9135 6.9898 6.9898 7.0821 7.0821 7.5369 7.5369 7.7219 7.7219 9.3069 9.3069 9.4432 9.4432 9.6991 9.6991 9.8047 9.8047 9.9844 9.9845 10.0186 10.0186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9611 0.9611 0.1619 0.1619 0.0040 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.6256 ev ! total energy = -739.58911618 Ry Harris-Foulkes estimate = -739.58911618 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -288.76104172 Ry hartree contribution = 208.63370687 Ry xc contribution = -200.39078903 Ry ewald contribution = -459.06924123 Ry smearing contrib. (-TS) = -0.00175107 Ry convergence has been achieved in 32 iterations Writing output data file SrxAsO4x2.save init_run : 13.56s CPU 7.94s WALL ( 1 calls) electrons : 803.35s CPU 521.00s WALL ( 1 calls) Called by init_run: wfcinit : 11.54s CPU 6.40s WALL ( 1 calls) potinit : 0.36s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 631.05s CPU 428.96s WALL ( 32 calls) sum_band : 158.11s CPU 83.32s WALL ( 32 calls) v_of_rho : 0.88s CPU 0.47s WALL ( 33 calls) v_h : 0.07s CPU 0.03s WALL ( 33 calls) v_xc : 0.81s CPU 0.43s WALL ( 33 calls) newd : 12.16s CPU 7.67s WALL ( 33 calls) mix_rho : 0.82s CPU 0.43s WALL ( 32 calls) Called by c_bands: init_us_2 : 3.15s CPU 1.68s WALL ( 1235 calls) cegterg : 602.81s CPU 414.03s WALL ( 608 calls) Called by sum_band: sum_band:bec : 10.81s CPU 5.49s WALL ( 608 calls) addusdens : 7.84s CPU 5.31s WALL ( 32 calls) Called by *egterg: h_psi : 392.52s CPU 239.57s WALL ( 1975 calls) s_psi : 41.26s CPU 29.05s WALL ( 1975 calls) g_psi : 0.82s CPU 0.60s WALL ( 1348 calls) cdiaghg : 80.80s CPU 76.57s WALL ( 1956 calls) cegterg:over : 20.86s CPU 20.81s WALL ( 1348 calls) cegterg:upda : 25.86s CPU 19.43s WALL ( 1348 calls) cegterg:last : 7.98s CPU 8.03s WALL ( 608 calls) cdiaghg:chol : 4.89s CPU 4.84s WALL ( 1956 calls) cdiaghg:inve : 3.82s CPU 3.62s WALL ( 1956 calls) cdiaghg:para : 6.62s CPU 6.54s WALL ( 3912 calls) Called by h_psi: h_psi:vloc : 297.55s CPU 176.79s WALL ( 1975 calls) h_psi:vnl : 92.50s CPU 61.11s WALL ( 1975 calls) add_vuspsi : 45.84s CPU 30.30s WALL ( 1975 calls) General routines calbec : 77.94s CPU 46.77s WALL ( 2583 calls) fft : 1.95s CPU 1.05s WALL ( 1007 calls) ffts : 0.22s CPU 0.11s WALL ( 260 calls) fftw : 360.43s CPU 206.03s WALL ( 1111840 calls) interpolate : 0.66s CPU 0.36s WALL ( 260 calls) Parallel routines fft_scatter : 151.40s CPU 93.41s WALL ( 1113107 calls) PWSCF : 13m44.53s CPU 9m 1.04s WALL This run was terminated on: 18:52:22 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=