Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:26:42 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 97 56 15 6037 2650 387 Max 98 57 16 6044 2681 392 Sum 3503 2025 565 217415 96083 14053 bravais-lattice index = 14 lattice parameter (alat) = 9.8927 a.u. unit-cell volume = 2207.6732 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 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)= 9.892716 celldm(2)= 1.388539 celldm(3)= 1.642216 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.388539 0.000000 ) a(3) = ( 0.000000 0.000000 1.642216 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.720182 -0.000000 ) b(3) = ( 0.000000 0.000000 0.608933 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6942693 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8211079 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6942693 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8211079 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6942693 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8211079 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6942693 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8211079 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2029778), wk = 0.0333333 k( 3) = ( 0.0000000 0.1800454 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1800454 0.2029778), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3600908 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3600908 0.2029778), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.2029778), wk = 0.0666667 k( 9) = ( 0.2000000 0.1800454 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1800454 0.2029778), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3600908 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3600908 0.2029778), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.2029778), wk = 0.0666667 k( 15) = ( 0.4000000 0.1800454 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1800454 0.2029778), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3600908 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3600908 0.2029778), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 217415 G-vectors FFT dimensions: ( 60, 80, 96) Smooth grid: 96083 G-vectors FFT dimensions: ( 45, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.71 Mb ( 682, 164) NL pseudopotentials 1.75 Mb ( 341, 336) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.05 Mb ( 6039) G-vector shells 0.02 Mb ( 2999) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.83 Mb ( 682, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 1.68 Mb ( 336, 2, 164) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.99816, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 22.3 secs total energy = -677.47741233 Ry Harris-Foulkes estimate = -683.00998842 Ry estimated scf accuracy < 7.35266288 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 3.4 total cpu time spent up to now is 44.1 secs total energy = -679.40023395 Ry Harris-Foulkes estimate = -684.42396219 Ry estimated scf accuracy < 11.07719489 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 1.4 total cpu time spent up to now is 55.4 secs total energy = -679.95372231 Ry Harris-Foulkes estimate = -680.43681071 Ry estimated scf accuracy < 1.49286490 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 4.0 total cpu time spent up to now is 78.1 secs total energy = -681.59938956 Ry Harris-Foulkes estimate = -681.75275578 Ry estimated scf accuracy < 0.73879190 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 89.0 secs total energy = -681.51994129 Ry Harris-Foulkes estimate = -681.61514461 Ry estimated scf accuracy < 0.39829927 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-04, avg # of iterations = 2.1 total cpu time spent up to now is 101.3 secs total energy = -681.51420534 Ry Harris-Foulkes estimate = -681.54882918 Ry estimated scf accuracy < 0.12751293 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-05, avg # of iterations = 3.3 total cpu time spent up to now is 118.6 secs total energy = -681.54903620 Ry Harris-Foulkes estimate = -681.55050279 Ry estimated scf accuracy < 0.00539955 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-06, avg # of iterations = 8.4 total cpu time spent up to now is 140.2 secs total energy = -681.54990187 Ry Harris-Foulkes estimate = -681.55008611 Ry estimated scf accuracy < 0.00120942 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-07, avg # of iterations = 2.8 total cpu time spent up to now is 154.8 secs total energy = -681.54998437 Ry Harris-Foulkes estimate = -681.55007446 Ry estimated scf accuracy < 0.00043309 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-07, avg # of iterations = 2.8 total cpu time spent up to now is 167.9 secs total energy = -681.54999919 Ry Harris-Foulkes estimate = -681.55001795 Ry estimated scf accuracy < 0.00015588 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-07, avg # of iterations = 3.4 total cpu time spent up to now is 183.3 secs total energy = -681.55000988 Ry Harris-Foulkes estimate = -681.55002565 Ry estimated scf accuracy < 0.00008404 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-08, avg # of iterations = 2.3 total cpu time spent up to now is 195.5 secs total energy = -681.54999686 Ry Harris-Foulkes estimate = -681.55001448 Ry estimated scf accuracy < 0.00004087 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-08, avg # of iterations = 3.3 total cpu time spent up to now is 214.3 secs total energy = -681.55001136 Ry Harris-Foulkes estimate = -681.55001190 Ry estimated scf accuracy < 0.00000193 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-09, avg # of iterations = 2.2 total cpu time spent up to now is 226.9 secs total energy = -681.55001117 Ry Harris-Foulkes estimate = -681.55001151 Ry estimated scf accuracy < 0.00000065 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-10, avg # of iterations = 3.3 total cpu time spent up to now is 247.6 secs total energy = -681.55001147 Ry Harris-Foulkes estimate = -681.55001150 Ry estimated scf accuracy < 0.00000014 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 1.0 total cpu time spent up to now is 258.8 secs total energy = -681.55001145 Ry Harris-Foulkes estimate = -681.55001147 Ry estimated scf accuracy < 0.00000006 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 275.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12007 PWs) bands (ev): -17.0741 -17.0741 -16.8468 -16.8468 -16.4697 -16.4697 -16.3836 -16.3836 -15.4168 -15.4168 -15.3527 -15.3527 -14.4046 -14.4046 -14.3731 -14.3731 -14.3730 -14.3730 -14.3370 -14.3370 -14.3326 -14.3326 -14.3057 -14.3057 -13.8488 -13.8488 -13.8059 -13.8059 -13.6899 -13.6899 -13.5662 -13.5662 -8.1046 -8.1046 -8.0374 -8.0374 -6.8263 -6.8263 -6.6680 -6.6680 -4.7333 -4.7333 -4.5453 -4.5453 -3.0493 -3.0493 -2.8751 -2.8751 -2.2623 -2.2623 -2.0006 -2.0006 -1.8750 -1.8750 -1.8257 -1.8257 -1.7562 -1.7562 -1.6971 -1.6971 -1.6782 -1.6782 -1.4283 -1.4283 -1.2528 -1.2528 -0.8360 -0.8360 -0.7037 -0.7037 -0.4064 -0.4064 -0.3592 -0.3592 0.0639 0.0639 0.1296 0.1296 0.4119 0.4119 0.6131 0.6131 0.6951 0.6951 0.7552 0.7552 0.8895 0.8895 1.3410 1.3410 1.3675 1.3675 1.4991 1.4991 1.6846 1.6846 1.8182 1.8182 1.9353 1.9353 1.9721 1.9721 2.1092 2.1092 2.1315 2.1315 2.2606 2.2606 2.3987 2.3987 2.4086 2.4086 2.7125 2.7125 2.7637 2.7637 2.9963 2.9963 3.0023 3.0023 3.0057 3.0057 3.0792 3.0792 3.1421 3.1421 3.2345 3.2345 3.2847 3.2847 3.3668 3.3668 3.3716 3.3716 3.4172 3.4172 7.6339 7.6339 7.6890 7.6890 8.3140 8.3140 9.0091 9.0091 9.0288 9.0288 9.1037 9.1037 9.2723 9.2723 9.4058 9.4058 9.6933 9.6933 9.7376 9.7376 9.8945 9.8945 10.3064 10.3064 10.3617 10.3617 10.6489 10.6489 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2030 ( 11986 PWs) bands (ev): -17.0277 -17.0277 -16.9176 -16.9176 -16.4340 -16.4340 -16.3947 -16.3947 -15.4012 -15.4012 -15.3691 -15.3691 -14.3976 -14.3976 -14.3822 -14.3822 -14.3556 -14.3556 -14.3371 -14.3371 -14.3311 -14.3311 -14.3177 -14.3177 -13.8514 -13.8514 -13.8349 -13.8349 -13.6424 -13.6424 -13.5857 -13.5857 -8.0893 -8.0893 -8.0557 -8.0557 -6.7896 -6.7896 -6.7104 -6.7104 -4.6856 -4.6856 -4.5914 -4.5914 -2.9998 -2.9998 -2.9159 -2.9159 -2.1925 -2.1925 -2.0208 -2.0208 -1.9668 -1.9668 -1.8779 -1.8779 -1.7663 -1.7663 -1.6838 -1.6838 -1.5308 -1.5308 -1.4511 -1.4511 -1.2632 -1.2632 -0.9471 -0.9471 -0.6056 -0.6056 -0.3706 -0.3706 -0.2935 -0.2935 -0.0759 -0.0759 0.2616 0.2616 0.4011 0.4011 0.4839 0.4839 0.5965 0.5965 0.7337 0.7337 0.8151 0.8151 1.3914 1.3914 1.4669 1.4669 1.5640 1.5640 1.7652 1.7652 1.7972 1.7972 1.8275 1.8275 2.0068 2.0068 2.0836 2.0836 2.2656 2.2656 2.3389 2.3389 2.3865 2.3865 2.4780 2.4780 2.7188 2.7188 2.7402 2.7402 2.8659 2.8659 2.9392 2.9392 3.0757 3.0757 3.0916 3.0916 3.1869 3.1869 3.2367 3.2367 3.2561 3.2561 3.2825 3.2825 3.3782 3.3782 3.3797 3.3797 7.5677 7.5677 7.5831 7.5831 8.5062 8.5062 8.9008 8.9008 9.0638 9.0638 9.1992 9.1992 9.3027 9.3027 9.5025 9.5025 9.5648 9.5648 9.8131 9.8131 9.9194 9.9194 10.2019 10.2019 10.3679 10.3679 10.5009 10.5009 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1800-0.0000 ( 12010 PWs) bands (ev): -17.0083 -17.0083 -16.8032 -16.8032 -16.5819 -16.5819 -16.5116 -16.5116 -15.2230 -15.2230 -15.1962 -15.1962 -14.5548 -14.5548 -14.4592 -14.4592 -14.3979 -14.3979 -14.3732 -14.3732 -14.3386 -14.3386 -14.3374 -14.3374 -13.7688 -13.7688 -13.7594 -13.7594 -13.6945 -13.6945 -13.5870 -13.5870 -7.9558 -7.9558 -7.8740 -7.8740 -7.0572 -7.0572 -6.9607 -6.9607 -4.4313 -4.4313 -4.2874 -4.2874 -3.3618 -3.3618 -3.0754 -3.0754 -2.2221 -2.2221 -2.0393 -2.0393 -1.9498 -1.9498 -1.8629 -1.8629 -1.8230 -1.8230 -1.6587 -1.6587 -1.4467 -1.4467 -1.3061 -1.3061 -1.1533 -1.1533 -0.8228 -0.8228 -0.6912 -0.6912 -0.3872 -0.3872 -0.2554 -0.2554 0.0283 0.0283 0.0920 0.0920 0.1983 0.1983 0.4680 0.4680 0.5164 0.5164 0.8578 0.8578 1.0374 1.0374 1.2533 1.2533 1.3905 1.3905 1.5840 1.5840 1.7875 1.7875 1.8210 1.8210 1.9017 1.9017 1.9637 1.9637 2.1075 2.1075 2.1812 2.1812 2.2409 2.2409 2.3793 2.3793 2.4498 2.4498 2.7339 2.7339 2.7517 2.7517 2.7661 2.7661 2.7952 2.7952 3.1885 3.1885 3.1980 3.1980 3.2127 3.2127 3.2542 3.2542 3.2686 3.2686 3.3501 3.3501 3.3674 3.3674 3.4363 3.4363 7.6639 7.6639 7.9560 7.9560 8.2463 8.2463 8.8232 8.8232 9.0071 9.0071 9.0160 9.0160 9.1388 9.1388 9.3753 9.3753 9.5718 9.5718 9.7626 9.7626 9.8334 9.8334 10.2682 10.2682 10.4056 10.4056 10.5506 10.5506 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1800 0.2030 ( 12033 PWs) bands (ev): -16.9663 -16.9663 -16.8674 -16.8674 -16.5531 -16.5531 -16.5207 -16.5207 -15.2157 -15.2157 -15.2023 -15.2023 -14.5288 -14.5288 -14.4810 -14.4810 -14.3920 -14.3920 -14.3797 -14.3797 -14.3384 -14.3384 -14.3372 -14.3372 -13.7765 -13.7765 -13.7750 -13.7750 -13.6549 -13.6549 -13.6056 -13.6056 -7.9391 -7.9391 -7.8983 -7.8983 -7.0300 -7.0300 -6.9818 -6.9818 -4.4046 -4.4046 -4.3342 -4.3342 -3.2815 -3.2815 -3.1427 -3.1427 -2.1611 -2.1611 -2.0210 -2.0210 -1.9403 -1.9403 -1.8218 -1.8218 -1.7674 -1.7674 -1.7015 -1.7015 -1.5358 -1.5358 -1.4114 -1.4114 -1.1393 -1.1393 -0.9332 -0.9332 -0.6223 -0.6223 -0.4180 -0.4180 -0.1799 -0.1799 -0.0331 -0.0331 0.1872 0.1872 0.3514 0.3514 0.4010 0.4010 0.5968 0.5968 0.7117 0.7117 0.8696 0.8696 1.3336 1.3336 1.4310 1.4310 1.6368 1.6368 1.7869 1.7869 1.8252 1.8252 1.8414 1.8414 1.9824 1.9824 2.0529 2.0529 2.2565 2.2565 2.3275 2.3275 2.4021 2.4021 2.5257 2.5257 2.7108 2.7108 2.7491 2.7491 2.7575 2.7575 2.7954 2.7954 3.1683 3.1683 3.1964 3.1964 3.2069 3.2069 3.2440 3.2440 3.2471 3.2471 3.3080 3.3080 3.3628 3.3628 3.3744 3.3744 7.6672 7.6672 7.8036 7.8036 8.3114 8.3114 8.6278 8.6278 9.0434 9.0434 9.2278 9.2278 9.3068 9.3068 9.3891 9.3891 9.6440 9.6440 9.7088 9.7088 9.7842 9.7842 10.0967 10.0967 10.4593 10.4593 10.7115 10.7115 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3601 0.0000 ( 11998 PWs) bands (ev): -16.8237 -16.8237 -16.8237 -16.8237 -16.6816 -16.6816 -16.6816 -16.6816 -14.8956 -14.8956 -14.8956 -14.8956 -14.8118 -14.8118 -14.8118 -14.8118 -14.3835 -14.3835 -14.3835 -14.3835 -14.3405 -14.3405 -14.3405 -14.3405 -13.7149 -13.7149 -13.7149 -13.7149 -13.6531 -13.6531 -13.6531 -13.6531 -7.5531 -7.5531 -7.5531 -7.5531 -7.4566 -7.4566 -7.4566 -7.4566 -3.9314 -3.9314 -3.9314 -3.9314 -3.6345 -3.6345 -3.6345 -3.6345 -2.1111 -2.1111 -2.1111 -2.1111 -1.9509 -1.9509 -1.9509 -1.9509 -1.7371 -1.7371 -1.7371 -1.7371 -1.2788 -1.2788 -1.2788 -1.2788 -0.8889 -0.8889 -0.8889 -0.8889 -0.6088 -0.6088 -0.6088 -0.6088 -0.0352 -0.0352 -0.0352 -0.0352 0.2011 0.2011 0.2011 0.2011 0.2573 0.2573 0.2573 0.2573 0.9500 0.9500 0.9500 0.9500 1.3164 1.3164 1.3164 1.3164 1.7516 1.7516 1.7516 1.7516 1.9041 1.9041 1.9041 1.9041 1.9750 1.9750 1.9750 1.9750 2.2861 2.2861 2.2861 2.2861 2.4511 2.4511 2.4511 2.4511 2.6055 2.6055 2.6055 2.6055 2.7650 2.7650 2.7650 2.7650 3.2149 3.2149 3.2149 3.2149 3.2360 3.2360 3.2360 3.2360 3.3502 3.3502 3.3502 3.3502 3.4093 3.4093 3.4093 3.4093 8.0587 8.0587 8.0587 8.0587 8.2362 8.2362 8.2362 8.2362 8.9866 8.9866 8.9866 8.9866 9.3142 9.3142 9.3142 9.3142 9.4920 9.4920 9.4920 9.4920 10.0510 10.0510 10.0510 10.0510 10.4021 10.4021 10.4021 10.4021 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3601 0.2030 ( 11984 PWs) bands (ev): -16.8041 -16.8041 -16.8041 -16.8041 -16.7042 -16.7042 -16.7042 -16.7042 -14.8770 -14.8770 -14.8770 -14.8770 -14.8259 -14.8259 -14.8259 -14.8259 -14.3824 -14.3824 -14.3824 -14.3824 -14.3416 -14.3416 -14.3416 -14.3416 -13.7059 -13.7059 -13.7059 -13.7059 -13.6634 -13.6634 -13.6634 -13.6634 -7.5784 -7.5784 -7.5784 -7.5784 -7.4314 -7.4314 -7.4314 -7.4314 -3.9227 -3.9227 -3.9227 -3.9227 -3.6520 -3.6520 -3.6520 -3.6520 -2.0825 -2.0825 -2.0825 -2.0825 -1.8347 -1.8347 -1.8347 -1.8347 -1.7634 -1.7634 -1.7634 -1.7634 -1.4414 -1.4414 -1.4414 -1.4414 -0.9288 -0.9288 -0.9288 -0.9288 -0.6058 -0.6058 -0.6058 -0.6058 0.0260 0.0260 0.0260 0.0260 0.1581 0.1581 0.1581 0.1581 0.4418 0.4418 0.4418 0.4418 0.8099 0.8099 0.8099 0.8099 1.3973 1.3973 1.3973 1.3973 1.6898 1.6898 1.6898 1.6898 1.8866 1.8866 1.8866 1.8866 1.9732 1.9732 1.9732 1.9732 2.2948 2.2948 2.2948 2.2948 2.5057 2.5057 2.5057 2.5057 2.6566 2.6566 2.6566 2.6566 2.7602 2.7602 2.7602 2.7602 3.1873 3.1873 3.1873 3.1873 3.2454 3.2454 3.2454 3.2454 3.3353 3.3353 3.3353 3.3353 3.3507 3.3507 3.3507 3.3507 8.0222 8.0222 8.0222 8.0222 8.1409 8.1409 8.1409 8.1409 9.1304 9.1304 9.1304 9.1304 9.3731 9.3731 9.3731 9.3731 9.5179 9.5179 9.5179 9.5179 9.8648 9.8648 9.8648 9.8648 10.6951 10.6951 10.6951 10.6951 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 12015 PWs) bands (ev): -16.9645 -16.9645 -16.7480 -16.7480 -16.3741 -16.3741 -16.3018 -16.3018 -15.5273 -15.5273 -15.5191 -15.5191 -14.7048 -14.7048 -14.6436 -14.6436 -14.3884 -14.3884 -14.3591 -14.3591 -14.3486 -14.3486 -14.3111 -14.3111 -13.7368 -13.7368 -13.7097 -13.7097 -13.6846 -13.6846 -13.5458 -13.5458 -7.7331 -7.7331 -7.6912 -7.6912 -6.5212 -6.5212 -6.3643 -6.3643 -4.8956 -4.8956 -4.7728 -4.7728 -3.3167 -3.3167 -2.8774 -2.8774 -2.6357 -2.6357 -2.4511 -2.4511 -1.9162 -1.9162 -1.8917 -1.8917 -1.7700 -1.7700 -1.6266 -1.6266 -1.5826 -1.5826 -1.4093 -1.4093 -1.3849 -1.3849 -0.8163 -0.8163 -0.5608 -0.5608 -0.4091 -0.4091 -0.0415 -0.0415 0.0559 0.0559 0.1766 0.1766 0.5735 0.5735 0.5910 0.5910 0.6704 0.6704 0.8516 0.8516 0.9181 0.9181 1.3099 1.3099 1.3573 1.3573 1.5015 1.5015 1.5639 1.5639 1.6868 1.6868 1.8759 1.8759 1.8798 1.8798 1.8999 1.8999 2.1086 2.1086 2.2076 2.2076 2.3766 2.3766 2.4507 2.4507 2.5034 2.5034 2.7111 2.7111 2.9890 2.9890 2.9989 2.9989 3.0161 3.0161 3.0839 3.0839 3.1323 3.1323 3.1399 3.1399 3.1754 3.1754 3.2887 3.2887 3.3343 3.3343 3.4791 3.4791 7.9012 7.9012 8.0639 8.0639 8.6207 8.6207 9.0398 9.0398 9.0487 9.0487 9.2646 9.2646 9.3031 9.3031 9.5578 9.5578 9.7270 9.7270 9.9461 9.9461 10.0886 10.0886 10.1559 10.1559 10.3958 10.3958 10.6827 10.6827 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2030 ( 11982 PWs) bands (ev): -16.9199 -16.9199 -16.8147 -16.8147 -16.3433 -16.3433 -16.3103 -16.3103 -15.5258 -15.5258 -15.5199 -15.5199 -14.6923 -14.6923 -14.6618 -14.6618 -14.3770 -14.3770 -14.3572 -14.3572 -14.3464 -14.3464 -14.3226 -14.3226 -13.7404 -13.7404 -13.7333 -13.7333 -13.6313 -13.6313 -13.5703 -13.5703 -7.7248 -7.7248 -7.7020 -7.7020 -6.4845 -6.4845 -6.4044 -6.4044 -4.8666 -4.8666 -4.8046 -4.8046 -3.2219 -3.2219 -3.0085 -3.0085 -2.6051 -2.6051 -2.4976 -2.4976 -1.8758 -1.8758 -1.8282 -1.8282 -1.7422 -1.7422 -1.6847 -1.6847 -1.5636 -1.5636 -1.5014 -1.5014 -1.2313 -1.2313 -0.8728 -0.8728 -0.6539 -0.6539 -0.3926 -0.3926 0.0464 0.0464 0.0966 0.0966 0.1688 0.1688 0.4261 0.4261 0.6226 0.6226 0.7109 0.7109 0.7615 0.7615 0.8679 0.8679 1.3724 1.3724 1.4034 1.4034 1.4847 1.4847 1.6223 1.6223 1.7391 1.7391 1.7476 1.7476 1.8309 1.8309 1.8592 1.8592 2.2383 2.2383 2.3903 2.3903 2.4308 2.4308 2.4397 2.4397 2.4912 2.4912 2.6304 2.6304 2.9677 2.9677 3.0333 3.0333 3.0412 3.0412 3.0714 3.0714 3.1103 3.1103 3.1221 3.1221 3.1973 3.1973 3.2750 3.2750 3.3322 3.3322 3.3559 3.3559 7.8982 7.8982 7.9818 7.9818 8.7640 8.7640 8.9877 8.9877 9.1855 9.1855 9.2770 9.2770 9.4701 9.4701 9.5285 9.5285 9.6460 9.6460 9.9484 9.9484 9.9749 9.9749 10.0872 10.0872 10.4091 10.4091 10.4830 10.4830 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1800-0.0000 ( 11999 PWs) bands (ev): -16.9019 -16.9019 -16.7071 -16.7071 -16.4901 -16.4901 -16.4278 -16.4278 -15.3824 -15.3824 -15.3394 -15.3394 -14.8005 -14.8005 -14.7694 -14.7694 -14.3853 -14.3853 -14.3555 -14.3555 -14.3478 -14.3478 -14.3284 -14.3284 -13.7235 -13.7235 -13.6896 -13.6896 -13.6681 -13.6681 -13.5581 -13.5581 -7.5993 -7.5993 -7.5437 -7.5437 -6.7508 -6.7508 -6.6794 -6.6794 -4.5925 -4.5925 -4.4872 -4.4872 -3.5926 -3.5926 -3.2378 -3.2378 -2.4623 -2.4623 -2.2246 -2.2246 -2.0676 -2.0676 -1.8088 -1.8088 -1.7730 -1.7730 -1.7152 -1.7152 -1.5247 -1.5247 -1.3871 -1.3871 -1.2723 -1.2723 -0.8471 -0.8471 -0.5755 -0.5755 -0.4277 -0.4277 -0.0924 -0.0924 0.0287 0.0287 0.1839 0.1839 0.4692 0.4692 0.5126 0.5126 0.7511 0.7511 0.9234 0.9234 1.0532 1.0532 1.2311 1.2311 1.3319 1.3319 1.4582 1.4582 1.6517 1.6517 1.6784 1.6784 1.7661 1.7661 1.8238 1.8238 1.9165 1.9165 2.1949 2.1949 2.2371 2.2371 2.3863 2.3863 2.4683 2.4683 2.5125 2.5125 2.6987 2.6987 2.8558 2.8558 2.9125 2.9125 3.0681 3.0681 3.1155 3.1155 3.1243 3.1243 3.1872 3.1872 3.2729 3.2729 3.3103 3.3103 3.3228 3.3228 3.4809 3.4809 7.8619 7.8619 8.3200 8.3200 8.4543 8.4543 8.9517 8.9517 9.1147 9.1147 9.1487 9.1487 9.2707 9.2707 9.5477 9.5477 9.7067 9.7067 9.7939 9.7939 10.0073 10.0073 10.1267 10.1267 10.4792 10.4792 10.7704 10.7704 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1800 0.2030 ( 12005 PWs) bands (ev): -16.8616 -16.8616 -16.7674 -16.7674 -16.4648 -16.4648 -16.4358 -16.4358 -15.3709 -15.3709 -15.3491 -15.3491 -14.7929 -14.7929 -14.7772 -14.7772 -14.3773 -14.3773 -14.3591 -14.3591 -14.3462 -14.3462 -14.3329 -14.3329 -13.7201 -13.7201 -13.7016 -13.7016 -13.6355 -13.6355 -13.5820 -13.5820 -7.5892 -7.5892 -7.5600 -7.5600 -6.7311 -6.7311 -6.6930 -6.6930 -4.5755 -4.5755 -4.5238 -4.5238 -3.5003 -3.5003 -3.3268 -3.3268 -2.4016 -2.4016 -2.2762 -2.2762 -1.9963 -1.9963 -1.8773 -1.8773 -1.7043 -1.7043 -1.6686 -1.6686 -1.5988 -1.5988 -1.4922 -1.4922 -1.1847 -1.1847 -0.9287 -0.9287 -0.6575 -0.6575 -0.4540 -0.4540 0.0699 0.0699 0.1589 0.1589 0.2215 0.2215 0.4332 0.4332 0.5529 0.5529 0.7536 0.7536 0.7875 0.7875 0.9112 0.9112 1.2710 1.2710 1.3492 1.3492 1.4985 1.4985 1.6163 1.6163 1.6803 1.6803 1.7751 1.7751 1.8363 1.8363 1.9155 1.9155 2.1863 2.1863 2.2883 2.2883 2.4471 2.4471 2.5095 2.5095 2.5659 2.5659 2.6825 2.6825 2.8146 2.8146 2.8891 2.8891 3.0717 3.0717 3.0885 3.0885 3.1569 3.1569 3.1945 3.1945 3.2553 3.2553 3.2837 3.2837 3.3330 3.3330 3.3821 3.3821 7.9483 7.9483 8.1657 8.1657 8.5616 8.5616 8.7932 8.7932 9.2400 9.2400 9.2854 9.2854 9.4367 9.4367 9.5288 9.5288 9.6113 9.6113 9.7083 9.7083 9.9345 9.9345 10.0346 10.0346 10.5260 10.5260 10.7594 10.7594 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3601 0.0000 ( 12022 PWs) bands (ev): -16.7261 -16.7261 -16.7252 -16.7252 -16.5922 -16.5922 -16.5914 -16.5914 -15.0871 -15.0871 -15.0855 -15.0855 -15.0214 -15.0214 -15.0200 -15.0200 -14.3761 -14.3761 -14.3672 -14.3672 -14.3463 -14.3463 -14.3383 -14.3383 -13.7044 -13.7044 -13.7012 -13.7012 -13.6022 -13.6022 -13.5980 -13.5980 -7.2294 -7.2294 -7.2249 -7.2249 -7.1627 -7.1627 -7.1581 -7.1581 -4.1184 -4.1184 -4.1169 -4.1169 -3.8288 -3.8288 -3.8280 -3.8280 -2.2324 -2.2324 -2.1968 -2.1968 -2.0012 -2.0012 -1.9679 -1.9679 -1.7854 -1.7854 -1.7671 -1.7671 -1.4199 -1.4199 -1.4037 -1.4037 -1.0291 -1.0291 -1.0280 -1.0280 -0.5160 -0.5160 -0.5136 -0.5136 -0.1405 -0.1405 -0.1164 -0.1164 0.4584 0.4584 0.4769 0.4769 0.5397 0.5397 0.5594 0.5594 0.9957 0.9957 0.9990 0.9990 1.2417 1.2417 1.2496 1.2496 1.5682 1.5682 1.5732 1.5732 1.7017 1.7017 1.7027 1.7027 1.9125 1.9125 1.9211 1.9211 2.1490 2.1490 2.1530 2.1530 2.4888 2.4888 2.4929 2.4929 2.6552 2.6552 2.6600 2.6600 2.7825 2.7825 2.7836 2.7836 3.0850 3.0850 3.0881 3.0881 3.1751 3.1751 3.1759 3.1759 3.3090 3.3090 3.3106 3.3106 3.4333 3.4333 3.4349 3.4349 8.0800 8.0800 8.1118 8.1118 8.6277 8.6277 8.6460 8.6460 9.1180 9.1180 9.1624 9.1624 9.4112 9.4112 9.4919 9.4919 9.6551 9.6551 9.7017 9.7017 9.9319 9.9319 9.9835 9.9835 10.5651 10.5651 10.6013 10.6013 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3601 0.2030 ( 11998 PWs) bands (ev): -16.7069 -16.7069 -16.7063 -16.7063 -16.6138 -16.6138 -16.6132 -16.6132 -15.0701 -15.0701 -15.0686 -15.0686 -15.0365 -15.0365 -15.0351 -15.0351 -14.3712 -14.3712 -14.3659 -14.3659 -14.3462 -14.3462 -14.3415 -14.3415 -13.6885 -13.6885 -13.6861 -13.6861 -13.6176 -13.6176 -13.6147 -13.6147 -7.2555 -7.2555 -7.2542 -7.2542 -7.1337 -7.1337 -7.1324 -7.1324 -4.1022 -4.1022 -4.1014 -4.1014 -3.8501 -3.8501 -3.8498 -3.8498 -2.1682 -2.1682 -2.1362 -2.1362 -2.0234 -2.0234 -1.9889 -1.9889 -1.7411 -1.7411 -1.7331 -1.7331 -1.5202 -1.5202 -1.5102 -1.5102 -1.0599 -1.0599 -1.0598 -1.0598 -0.6015 -0.6015 -0.5995 -0.5995 0.1132 0.1132 0.1384 0.1384 0.4193 0.4193 0.4455 0.4455 0.5778 0.5778 0.5903 0.5903 0.8568 0.8568 0.8652 0.8652 1.3124 1.3124 1.3153 1.3153 1.5078 1.5078 1.5092 1.5092 1.7499 1.7499 1.7509 1.7509 1.8422 1.8422 1.8448 1.8448 2.2432 2.2432 2.2442 2.2442 2.4989 2.4989 2.5000 2.5000 2.6453 2.6453 2.6461 2.6461 2.7924 2.7924 2.7929 2.7929 3.0679 3.0679 3.0696 3.0696 3.1627 3.1627 3.1629 3.1629 3.3221 3.3221 3.3245 3.3245 3.3835 3.3835 3.3856 3.3856 8.1920 8.1920 8.2215 8.2215 8.4599 8.4599 8.4821 8.4821 9.2780 9.2780 9.3120 9.3120 9.4512 9.4512 9.4937 9.4937 9.6007 9.6007 9.6646 9.6646 9.7686 9.7686 9.8273 9.8273 10.8124 10.8124 10.8332 10.8332 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 11990 PWs) bands (ev): -16.6635 -16.6635 -16.4876 -16.4876 -16.3085 -16.3085 -16.2540 -16.2540 -15.6387 -15.6387 -15.6139 -15.6139 -15.2619 -15.2619 -15.1908 -15.1908 -14.3603 -14.3603 -14.3560 -14.3560 -14.3529 -14.3529 -14.3274 -14.3274 -13.6693 -13.6693 -13.6580 -13.6580 -13.6150 -13.6150 -13.5477 -13.5477 -6.8711 -6.8711 -6.8466 -6.8466 -6.1694 -6.1694 -6.0338 -6.0338 -5.0022 -5.0022 -4.9452 -4.9452 -4.1587 -4.1587 -3.9419 -3.9419 -2.4952 -2.4952 -2.3462 -2.3462 -2.1236 -2.1236 -2.0926 -2.0926 -1.7689 -1.7689 -1.7464 -1.7464 -1.7064 -1.7064 -1.5052 -1.5052 -1.1419 -1.1419 -0.9197 -0.9197 -0.4152 -0.4152 -0.2947 -0.2947 -0.1292 -0.1292 0.1712 0.1712 0.5237 0.5237 0.6270 0.6270 0.6485 0.6485 0.7289 0.7289 0.8846 0.8846 0.9919 0.9919 1.3316 1.3316 1.3839 1.3839 1.4356 1.4356 1.4430 1.4430 1.4543 1.4543 1.5049 1.5049 1.5513 1.5513 1.5948 1.5948 2.2538 2.2538 2.3275 2.3275 2.4089 2.4089 2.4195 2.4195 2.4874 2.4874 2.7604 2.7604 2.7676 2.7676 2.8283 2.8283 2.8659 2.8659 2.9470 2.9470 3.0171 3.0171 3.1330 3.1330 3.2338 3.2338 3.3167 3.3167 3.4031 3.4031 3.5298 3.5298 8.1785 8.1785 8.6418 8.6418 8.7075 8.7075 8.9347 8.9347 9.4077 9.4077 9.4290 9.4290 9.6025 9.6025 9.6976 9.6976 9.7386 9.7386 10.0835 10.0835 10.1120 10.1120 10.3466 10.3466 10.6265 10.6265 11.1035 11.1035 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2030 ( 12001 PWs) bands (ev): -16.6256 -16.6256 -16.5393 -16.5393 -16.2914 -16.2914 -16.2624 -16.2624 -15.6330 -15.6330 -15.6183 -15.6183 -15.2421 -15.2421 -15.2062 -15.2062 -14.3615 -14.3615 -14.3544 -14.3544 -14.3495 -14.3495 -14.3347 -14.3347 -13.6588 -13.6588 -13.6301 -13.6301 -13.6253 -13.6253 -13.5723 -13.5723 -6.8671 -6.8671 -6.8524 -6.8524 -6.1348 -6.1348 -6.0659 -6.0659 -4.9929 -4.9929 -4.9641 -4.9641 -4.1035 -4.1035 -3.9943 -3.9943 -2.4997 -2.4997 -2.4185 -2.4185 -2.1551 -2.1551 -2.1257 -2.1257 -1.7238 -1.7238 -1.6968 -1.6968 -1.5953 -1.5953 -1.4964 -1.4964 -1.0603 -1.0603 -0.8042 -0.8042 -0.7314 -0.7314 -0.5033 -0.5033 0.1136 0.1136 0.3851 0.3851 0.4546 0.4546 0.6605 0.6605 0.6821 0.6821 0.7198 0.7198 0.7917 0.7917 0.9261 0.9261 1.3283 1.3283 1.3352 1.3352 1.3667 1.3667 1.3866 1.3866 1.4890 1.4890 1.4920 1.4920 1.5607 1.5607 1.5715 1.5715 2.3145 2.3145 2.3401 2.3401 2.4233 2.4233 2.4368 2.4368 2.5863 2.5863 2.7280 2.7280 2.8240 2.8240 2.9058 2.9058 2.9237 2.9237 2.9386 2.9386 3.0251 3.0251 3.1030 3.1030 3.2261 3.2261 3.3130 3.3130 3.3154 3.3154 3.4155 3.4155 8.3439 8.3439 8.6142 8.6142 8.7557 8.7557 8.9098 8.9098 9.4106 9.4106 9.4782 9.4782 9.5697 9.5697 9.6767 9.6767 9.8079 9.8079 9.9512 9.9512 10.0854 10.0854 10.2708 10.2708 10.6515 10.6515 11.0282 11.0282 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1800-0.0000 ( 12029 PWs) bands (ev): -16.6188 -16.6188 -16.4662 -16.4662 -16.3624 -16.3624 -16.3178 -16.3178 -15.5884 -15.5884 -15.5213 -15.5213 -15.2934 -15.2934 -15.2641 -15.2641 -14.3598 -14.3598 -14.3526 -14.3526 -14.3478 -14.3478 -14.3312 -14.3312 -13.6780 -13.6780 -13.6755 -13.6755 -13.5832 -13.5832 -13.5439 -13.5439 -6.7875 -6.7875 -6.7644 -6.7644 -6.2958 -6.2958 -6.2275 -6.2275 -4.8858 -4.8858 -4.7163 -4.7163 -4.3022 -4.3022 -4.0438 -4.0438 -2.4254 -2.4254 -2.2584 -2.2584 -2.1570 -2.1570 -2.0883 -2.0883 -1.7507 -1.7507 -1.7119 -1.7119 -1.7007 -1.7007 -1.5457 -1.5457 -1.1339 -1.1339 -0.9536 -0.9536 -0.4709 -0.4709 -0.4211 -0.4211 -0.1274 -0.1274 0.0646 0.0646 0.5435 0.5435 0.6498 0.6498 0.7748 0.7748 0.9369 0.9369 0.9727 0.9727 1.0826 1.0826 1.1806 1.1806 1.1832 1.1832 1.3176 1.3176 1.3499 1.3499 1.4687 1.4687 1.5057 1.5057 1.6005 1.6005 1.6307 1.6307 2.2936 2.2936 2.3090 2.3090 2.3330 2.3330 2.4017 2.4017 2.6281 2.6281 2.7571 2.7571 2.7951 2.7951 2.8679 2.8679 2.9211 2.9211 2.9962 2.9962 3.0691 3.0691 3.0797 3.0797 3.1924 3.1924 3.2520 3.2520 3.4406 3.4406 3.5269 3.5269 8.0662 8.0662 8.3583 8.3583 8.9447 8.9447 9.1824 9.1824 9.3444 9.3444 9.3917 9.3917 9.6222 9.6222 9.6907 9.6907 9.7246 9.7246 9.8289 9.8289 10.0595 10.0595 10.3012 10.3012 10.9129 10.9129 11.1330 11.1330 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1800 0.2030 ( 12013 PWs) bands (ev): -16.5856 -16.5856 -16.5108 -16.5108 -16.3477 -16.3477 -16.3245 -16.3245 -15.5723 -15.5723 -15.5388 -15.5388 -15.2852 -15.2852 -15.2703 -15.2703 -14.3584 -14.3584 -14.3523 -14.3523 -14.3450 -14.3450 -14.3354 -14.3354 -13.6588 -13.6588 -13.6440 -13.6440 -13.6025 -13.6025 -13.5724 -13.5724 -6.7853 -6.7853 -6.7710 -6.7710 -6.2783 -6.2783 -6.2426 -6.2426 -4.8489 -4.8489 -4.7646 -4.7646 -4.2344 -4.2344 -4.1057 -4.1057 -2.4016 -2.4016 -2.3111 -2.3111 -2.1484 -2.1484 -2.1166 -2.1166 -1.7384 -1.7384 -1.7175 -1.7175 -1.6541 -1.6541 -1.5718 -1.5718 -1.0376 -1.0376 -0.8611 -0.8611 -0.7285 -0.7285 -0.5688 -0.5688 0.1405 0.1405 0.3296 0.3296 0.4890 0.4890 0.6819 0.6819 0.7370 0.7370 0.8201 0.8201 0.8809 0.8809 0.9608 0.9608 1.1755 1.1755 1.2456 1.2456 1.2780 1.2780 1.3227 1.3227 1.4778 1.4778 1.5611 1.5611 1.5912 1.5912 1.6269 1.6269 2.3075 2.3075 2.3298 2.3298 2.3790 2.3790 2.3929 2.3929 2.7106 2.7106 2.7759 2.7759 2.8078 2.8078 2.8652 2.8652 2.9232 2.9232 2.9794 2.9794 3.0259 3.0259 3.0766 3.0766 3.2264 3.2264 3.2885 3.2885 3.3684 3.3684 3.4341 3.4341 8.2936 8.2936 8.5470 8.5470 8.7500 8.7500 8.9418 8.9418 9.4151 9.4151 9.5034 9.5034 9.5739 9.5739 9.6355 9.6355 9.7862 9.7862 9.9036 9.9036 9.9594 9.9594 10.1866 10.1866 10.9214 10.9214 11.1069 11.1070 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3601-0.0000 ( 12046 PWs) bands (ev): -16.4997 -16.4997 -16.4988 -16.4988 -16.4065 -16.4065 -16.4059 -16.4059 -15.4345 -15.4345 -15.4269 -15.4269 -15.3901 -15.3901 -15.3827 -15.3827 -14.3574 -14.3574 -14.3491 -14.3491 -14.3443 -14.3443 -14.3365 -14.3365 -13.6856 -13.6856 -13.6839 -13.6839 -13.5519 -13.5519 -13.5497 -13.5497 -6.5631 -6.5631 -6.5585 -6.5585 -6.5414 -6.5414 -6.5369 -6.5369 -4.6045 -4.6045 -4.6040 -4.6040 -4.3335 -4.3335 -4.3331 -4.3331 -2.2492 -2.2492 -2.2201 -2.2201 -2.1650 -2.1650 -2.1298 -2.1298 -1.7267 -1.7267 -1.7252 -1.7252 -1.6864 -1.6864 -1.6765 -1.6765 -0.9771 -0.9771 -0.9719 -0.9719 -0.5712 -0.5712 -0.5708 -0.5708 -0.0806 -0.0806 -0.0667 -0.0667 0.6777 0.6777 0.6862 0.6862 0.9440 0.9440 0.9609 0.9609 1.0558 1.0558 1.0594 1.0594 1.1118 1.1118 1.1264 1.1264 1.2362 1.2362 1.2372 1.2372 1.4583 1.4583 1.4605 1.4605 1.6350 1.6350 1.6352 1.6352 2.2624 2.2624 2.2657 2.2657 2.3702 2.3702 2.3708 2.3708 2.7611 2.7611 2.7641 2.7641 2.8700 2.8700 2.8742 2.8742 2.9964 2.9964 3.0027 3.0027 3.0632 3.0632 3.0669 3.0669 3.1658 3.1658 3.1693 3.1693 3.4985 3.4985 3.4998 3.4998 8.0747 8.0747 8.0892 8.0892 9.2417 9.2417 9.2516 9.2516 9.3666 9.3666 9.3971 9.3971 9.5608 9.5608 9.6071 9.6071 9.6876 9.6876 9.7063 9.7063 10.0995 10.0995 10.1200 10.1200 11.1286 11.1288 11.1617 11.1620 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3601 0.2030 ( 12050 PWs) bands (ev): -16.4826 -16.4826 -16.4819 -16.4819 -16.4242 -16.4242 -16.4236 -16.4236 -15.4262 -15.4262 -15.4199 -15.4199 -15.3996 -15.3996 -15.3934 -15.3934 -14.3540 -14.3540 -14.3497 -14.3497 -14.3414 -14.3414 -14.3374 -14.3374 -13.6547 -13.6547 -13.6530 -13.6530 -13.5816 -13.5816 -13.5796 -13.5796 -6.5824 -6.5824 -6.5815 -6.5815 -6.5213 -6.5213 -6.5205 -6.5205 -4.5522 -4.5522 -4.5519 -4.5519 -4.3865 -4.3865 -4.3863 -4.3863 -2.2224 -2.2224 -2.1944 -2.1944 -2.1759 -2.1759 -2.1445 -2.1445 -1.7368 -1.7368 -1.7365 -1.7365 -1.7030 -1.7030 -1.6981 -1.6981 -0.9592 -0.9592 -0.9562 -0.9562 -0.6848 -0.6848 -0.6835 -0.6835 0.2058 0.2058 0.2193 0.2193 0.6072 0.6072 0.6206 0.6206 0.8666 0.8666 0.8798 0.8798 0.9598 0.9598 0.9721 0.9721 1.1286 1.1286 1.1317 1.1317 1.2371 1.2371 1.2397 1.2397 1.5391 1.5391 1.5419 1.5419 1.5987 1.5987 1.6005 1.6005 2.3192 2.3192 2.3215 2.3215 2.3698 2.3698 2.3701 2.3701 2.7876 2.7876 2.7882 2.7882 2.8375 2.8375 2.8393 2.8393 2.9645 2.9645 2.9654 2.9654 3.0094 3.0094 3.0107 3.0107 3.2727 3.2727 3.2734 3.2734 3.4237 3.4237 3.4246 3.4246 8.3330 8.3330 8.3487 8.3487 8.8748 8.8748 8.8908 8.8908 9.4860 9.4860 9.5078 9.5078 9.5618 9.5618 9.5871 9.5871 9.7736 9.7736 9.7796 9.7796 10.0070 10.0070 10.0110 10.0110 11.1657 11.1657 11.1870 11.1871 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.1354 ev ! total energy = -681.55001147 Ry Harris-Foulkes estimate = -681.55001147 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -244.19588474 Ry hartree contribution = 197.47936115 Ry xc contribution = -211.87808664 Ry ewald contribution = -422.95540124 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file AsO2.save init_run : 11.73s CPU 6.37s WALL ( 1 calls) electrons : 402.78s CPU 268.23s WALL ( 1 calls) Called by init_run: wfcinit : 10.72s CPU 5.76s WALL ( 1 calls) potinit : 0.35s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 332.66s CPU 231.61s WALL ( 17 calls) sum_band : 67.58s CPU 35.14s WALL ( 17 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.34s CPU 0.18s WALL ( 18 calls) newd : 1.65s CPU 0.98s WALL ( 18 calls) mix_rho : 0.34s CPU 0.18s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.19s CPU 0.65s WALL ( 630 calls) cegterg : 322.28s CPU 226.09s WALL ( 306 calls) Called by sum_band: sum_band:bec : 3.12s CPU 1.57s WALL ( 306 calls) addusdens : 1.11s CPU 0.74s WALL ( 17 calls) Called by *egterg: h_psi : 196.63s CPU 119.58s WALL ( 1236 calls) s_psi : 21.85s CPU 14.82s WALL ( 1236 calls) g_psi : 0.50s CPU 0.34s WALL ( 912 calls) cdiaghg : 58.66s CPU 55.62s WALL ( 1218 calls) cegterg:over : 13.04s CPU 12.97s WALL ( 912 calls) cegterg:upda : 16.28s CPU 11.87s WALL ( 912 calls) cegterg:last : 4.34s CPU 4.35s WALL ( 306 calls) cdiaghg:chol : 3.66s CPU 3.56s WALL ( 1218 calls) cdiaghg:inve : 2.65s CPU 2.68s WALL ( 1218 calls) cdiaghg:para : 5.20s CPU 4.90s WALL ( 2436 calls) Called by h_psi: h_psi:vloc : 149.22s CPU 87.80s WALL ( 1236 calls) h_psi:vnl : 46.13s CPU 31.00s WALL ( 1236 calls) add_vuspsi : 22.44s CPU 14.97s WALL ( 1236 calls) General routines calbec : 37.89s CPU 23.25s WALL ( 1542 calls) fft : 0.73s CPU 0.38s WALL ( 542 calls) ffts : 0.09s CPU 0.06s WALL ( 140 calls) fftw : 179.68s CPU 102.24s WALL ( 622904 calls) interpolate : 0.27s CPU 0.15s WALL ( 140 calls) Parallel routines fft_scatter : 73.94s CPU 45.31s WALL ( 623586 calls) PWSCF : 7m 0.67s CPU 4m43.66s WALL This run was terminated on: 20:31:25 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=