Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:30: 3 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 94 54 15 7382 3252 472 Max 95 55 16 7390 3277 477 Sum 3405 1971 545 265865 117591 17099 bravais-lattice index = 14 lattice parameter (alat) = 10.4916 a.u. unit-cell volume = 2700.6479 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 10.491570 celldm(2)= 1.200166 celldm(3)= 1.948522 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 1.200166 0.000000 ) a(3) = ( 0.000000 0.000000 1.948522 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.833218 -0.000000 ) b(3) = ( 0.000000 0.000000 0.513209 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9742611 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) ( -0.5000000 ) 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 ) ( -0.9742611 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 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 0.1710698), wk = 0.0555556 k( 3) = ( 0.0000000 0.2777394 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2777394 0.1710698), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.1710698), wk = 0.1111111 k( 7) = ( 0.2500000 0.2777394 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2777394 0.1710698), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.1710698), wk = 0.0555556 k( 11) = ( -0.5000000 0.2777394 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2777394 0.1710698), wk = 0.0555556 k( 13) = ( 0.0000000 0.2777394 -0.1710698), wk = 0.0555556 k( 14) = ( -0.2500000 0.2777394 -0.1710698), wk = 0.1111111 k( 15) = ( 0.5000000 0.2777394 -0.1710698), 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) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 14) = ( -0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 15) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 265865 G-vectors FFT dimensions: ( 64, 75, 120) Smooth grid: 117591 G-vectors FFT dimensions: ( 45, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.30 Mb ( 830, 182) NL pseudopotentials 3.14 Mb ( 415, 496) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.06 Mb ( 7390) G-vector shells 0.03 Mb ( 3742) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.22 Mb ( 830, 728) Each subspace H/S matrix 0.51 Mb ( 182, 182) Each matrix 2.75 Mb ( 496, 2, 182) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 151.99993, renormalised to 152.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 8.8 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 = 4.0 total cpu time spent up to now is 35.8 secs total energy = -789.38678411 Ry Harris-Foulkes estimate = -794.10008117 Ry estimated scf accuracy < 6.07364751 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 4.0 total cpu time spent up to now is 67.5 secs total energy = -790.29776612 Ry Harris-Foulkes estimate = -795.70260171 Ry estimated scf accuracy < 12.42615711 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-03, avg # of iterations = 5.7 total cpu time spent up to now is 91.1 secs total energy = -792.13015975 Ry Harris-Foulkes estimate = -792.38875369 Ry estimated scf accuracy < 0.87839665 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-04, avg # of iterations = 4.1 total cpu time spent up to now is 117.9 secs total energy = -792.69305180 Ry Harris-Foulkes estimate = -792.71099236 Ry estimated scf accuracy < 0.05108693 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-05, avg # of iterations = 3.7 total cpu time spent up to now is 139.7 secs total energy = -792.69944482 Ry Harris-Foulkes estimate = -792.70131645 Ry estimated scf accuracy < 0.00499592 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-06, avg # of iterations = 7.2 total cpu time spent up to now is 177.1 secs total energy = -792.70153013 Ry Harris-Foulkes estimate = -792.70166362 Ry estimated scf accuracy < 0.00027236 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.0 total cpu time spent up to now is 199.1 secs total energy = -792.70156986 Ry Harris-Foulkes estimate = -792.70159502 Ry estimated scf accuracy < 0.00007437 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-08, avg # of iterations = 3.1 total cpu time spent up to now is 219.3 secs total energy = -792.70157910 Ry Harris-Foulkes estimate = -792.70159176 Ry estimated scf accuracy < 0.00004551 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-08, avg # of iterations = 1.3 total cpu time spent up to now is 235.3 secs total energy = -792.70157830 Ry Harris-Foulkes estimate = -792.70158365 Ry estimated scf accuracy < 0.00001259 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.28E-09, avg # of iterations = 3.5 total cpu time spent up to now is 261.5 secs total energy = -792.70158307 Ry Harris-Foulkes estimate = -792.70158363 Ry estimated scf accuracy < 0.00000185 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 1.7 total cpu time spent up to now is 278.0 secs total energy = -792.70158309 Ry Harris-Foulkes estimate = -792.70158324 Ry estimated scf accuracy < 0.00000060 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-10, avg # of iterations = 3.0 total cpu time spent up to now is 299.5 secs total energy = -792.70158314 Ry Harris-Foulkes estimate = -792.70158320 Ry estimated scf accuracy < 0.00000017 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 2.9 total cpu time spent up to now is 317.6 secs total energy = -792.70158315 Ry Harris-Foulkes estimate = -792.70158316 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 351.0 secs total energy = -792.70158317 Ry Harris-Foulkes estimate = -792.70158317 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-12, avg # of iterations = 1.0 total cpu time spent up to now is 366.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14649 PWs) bands (ev): -22.4868 -22.4868 -22.4224 -22.4224 -22.3607 -22.3607 -22.3447 -22.3447 -22.2674 -22.2674 -22.2231 -22.2231 -22.2195 -22.2195 -22.2118 -22.2118 -18.7606 -18.7606 -18.7256 -18.7256 -18.6663 -18.6663 -18.6557 -18.6557 -18.6463 -18.6463 -18.6192 -18.6192 -18.5989 -18.5989 -18.5748 -18.5748 -10.7369 -10.7369 -10.3093 -10.3093 -10.1587 -10.1587 -10.1466 -10.1466 -10.1311 -10.1311 -10.0466 -10.0466 -10.0447 -10.0447 -9.7022 -9.7022 -5.9685 -5.9685 -5.7502 -5.7502 -5.7370 -5.7370 -5.6419 -5.6419 -5.5149 -5.5149 -5.3725 -5.3725 -5.2344 -5.2344 -5.2180 -5.2180 -5.1513 -5.1513 -5.1505 -5.1505 -5.1219 -5.1219 -5.0236 -5.0236 -4.9824 -4.9824 -4.9076 -4.9076 -4.8267 -4.8267 -4.7799 -4.7799 -4.7782 -4.7782 -4.7407 -4.7407 -4.6210 -4.6210 -4.5054 -4.5054 -4.5026 -4.5026 -4.4782 -4.4782 -4.4143 -4.4143 -4.2143 -4.2143 -1.5282 -1.5282 -1.2568 -1.2568 -1.1590 -1.1590 -1.1375 -1.1375 -0.9827 -0.9827 -0.9561 -0.9561 -0.9180 -0.9180 -0.8524 -0.8524 -0.8065 -0.8065 -0.7338 -0.7338 -0.7121 -0.7121 -0.6709 -0.6709 -0.5935 -0.5935 -0.5070 -0.5070 -0.4813 -0.4813 -0.3446 -0.3446 -0.3158 -0.3158 -0.3054 -0.3054 -0.2841 -0.2841 -0.2670 -0.2670 -0.2182 -0.2182 -0.1789 -0.1789 -0.1240 -0.1240 -0.1153 -0.1153 1.6676 1.6676 1.9980 1.9980 2.2655 2.2655 2.5603 2.5603 2.9654 2.9654 3.0517 3.0517 3.2109 3.2109 3.3469 3.3469 6.4311 6.4311 6.4440 6.4440 6.6590 6.6590 6.8448 6.8448 6.8608 6.8608 7.0888 7.0888 7.3043 7.3043 7.4654 7.4654 7.4963 7.4963 7.5613 7.5613 7.6463 7.6463 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1711 ( 14724 PWs) bands (ev): -22.4736 -22.4736 -22.4423 -22.4423 -22.3568 -22.3568 -22.3489 -22.3489 -22.2498 -22.2498 -22.2229 -22.2229 -22.2220 -22.2220 -22.2202 -22.2202 -18.7560 -18.7560 -18.7407 -18.7407 -18.6613 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-0.1010 1.7434 1.7434 1.9069 1.9069 2.3260 2.3260 2.4677 2.4677 3.0388 3.0388 3.1460 3.1460 3.1596 3.1596 3.2878 3.2878 6.4313 6.4313 6.5261 6.5261 6.6466 6.6466 6.7347 6.7347 6.9522 6.9522 7.1814 7.1814 7.3018 7.3018 7.4028 7.4028 7.4650 7.4650 7.4766 7.4766 7.5403 7.5403 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2777-0.0000 ( 14688 PWs) bands (ev): -22.4583 -22.4583 -22.4063 -22.4063 -22.3961 -22.3961 -22.3692 -22.3692 -22.2511 -22.2511 -22.2307 -22.2307 -22.2149 -22.2149 -22.2101 -22.2101 -18.7352 -18.7352 -18.7171 -18.7171 -18.6927 -18.6927 -18.6793 -18.6793 -18.6363 -18.6363 -18.6233 -18.6233 -18.5901 -18.5901 -18.5768 -18.5768 -10.5983 -10.5983 -10.2972 -10.2972 -10.2638 -10.2638 -10.1824 -10.1824 -10.0532 -10.0532 -10.0398 -10.0398 -10.0387 -10.0387 -9.8257 -9.8257 -5.9066 -5.9066 -5.8007 -5.8007 -5.6989 -5.6989 -5.6051 -5.6051 -5.5043 -5.5043 -5.3886 -5.3886 -5.3385 -5.3385 -5.2003 -5.2003 -5.1371 -5.1371 -5.1142 -5.1142 -5.0987 -5.0987 -5.0950 -5.0950 -4.9762 -4.9762 -4.8826 -4.8826 -4.8300 -4.8300 -4.7754 -4.7754 -4.7627 -4.7627 -4.7238 -4.7238 -4.6325 -4.6325 -4.5336 -4.5336 -4.4914 -4.4914 -4.4447 -4.4447 -4.3885 -4.3885 -4.2660 -4.2660 -1.4550 -1.4550 -1.2389 -1.2389 -1.2023 -1.2023 -1.0934 -1.0934 -1.0744 -1.0744 -1.0406 -1.0406 -0.8682 -0.8682 -0.8275 -0.8275 -0.7383 -0.7383 -0.6965 -0.6965 -0.6622 -0.6622 -0.6427 -0.6427 -0.5764 -0.5764 -0.5157 -0.5157 -0.4772 -0.4772 -0.4539 -0.4539 -0.3567 -0.3567 -0.3101 -0.3101 -0.2952 -0.2952 -0.2694 -0.2694 -0.2205 -0.2205 -0.1832 -0.1832 -0.1773 -0.1773 -0.1696 -0.1696 1.8026 1.8026 2.0970 2.0970 2.1201 2.1201 2.3931 2.3931 2.9985 2.9985 3.0386 3.0386 3.2692 3.2692 3.3342 3.3342 6.5467 6.5467 6.6867 6.6867 6.6934 6.6934 6.7322 6.7322 6.7747 6.7747 7.2254 7.2254 7.3797 7.3797 7.4124 7.4124 7.4828 7.4828 7.6964 7.6965 7.7209 7.7213 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2777 0.1711 ( 14735 PWs) bands (ev): -22.4472 -22.4472 -22.4218 -22.4218 -22.3898 -22.3898 -22.3763 -22.3763 -22.2387 -22.2387 -22.2260 -22.2260 -22.2193 -22.2193 -22.2176 -22.2176 -18.7332 -18.7332 -18.7254 -18.7254 -18.6884 -18.6884 -18.6823 -18.6823 -18.6198 -18.6198 -18.6140 -18.6140 -18.5983 -18.5983 -18.5896 -18.5896 -10.5378 -10.5378 -10.3857 -10.3857 -10.2706 -10.2706 -10.2137 -10.2137 -10.0479 -10.0479 -10.0406 -10.0406 -9.9468 -9.9468 -9.8554 -9.8554 -5.8746 -5.8746 -5.7777 -5.7777 -5.7562 -5.7562 -5.6566 -5.6566 -5.5028 -5.5028 -5.4506 -5.4506 -5.2981 -5.2981 -5.2323 -5.2323 -5.1164 -5.1164 -5.0939 -5.0939 -5.0511 -5.0511 -5.0221 -5.0221 -4.9175 -4.9175 -4.8715 -4.8715 -4.8264 -4.8264 -4.7984 -4.7984 -4.7576 -4.7576 -4.7074 -4.7074 -4.6898 -4.6898 -4.5988 -4.5988 -4.4532 -4.4532 -4.4282 -4.4282 -4.4159 -4.4159 -4.3155 -4.3155 -1.3990 -1.3990 -1.2762 -1.2762 -1.2130 -1.2130 -1.1379 -1.1379 -1.0066 -1.0066 -0.9680 -0.9680 -0.9054 -0.9054 -0.8604 -0.8604 -0.6818 -0.6818 -0.6729 -0.6729 -0.6461 -0.6461 -0.5997 -0.5997 -0.5641 -0.5641 -0.5376 -0.5376 -0.5114 -0.5114 -0.4186 -0.4186 -0.3653 -0.3653 -0.3296 -0.3296 -0.3025 -0.3025 -0.2918 -0.2918 -0.2638 -0.2638 -0.2542 -0.2542 -0.1745 -0.1745 -0.1691 -0.1691 1.8734 1.8734 2.0297 2.0297 2.1616 2.1616 2.3060 2.3060 3.0789 3.0789 3.1290 3.1290 3.2122 3.2122 3.2727 3.2727 6.5788 6.5788 6.5978 6.5978 6.6115 6.6115 6.6722 6.6722 7.0829 7.0829 7.3036 7.3036 7.3609 7.3609 7.3937 7.3937 7.4385 7.4385 7.5775 7.5775 7.8000 7.8000 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 14723 PWs) bands (ev): -22.4622 -22.4622 -22.4080 -22.4080 -22.3623 -22.3623 -22.3591 -22.3591 -22.2641 -22.2641 -22.2328 -22.2328 -22.2285 -22.2285 -22.2184 -22.2184 -18.7401 -18.7401 -18.7130 -18.7130 -18.6711 -18.6711 -18.6562 -18.6562 -18.6525 -18.6525 -18.6195 -18.6195 -18.6182 -18.6182 -18.5837 -18.5837 -10.6710 -10.6710 -10.3014 -10.3014 -10.2828 -10.2828 -10.1561 -10.1561 -10.0805 -10.0805 -10.0473 -10.0473 -10.0003 -10.0003 -9.7564 -9.7564 -5.8915 -5.8915 -5.7485 -5.7485 -5.7211 -5.7211 -5.6610 -5.6610 -5.4735 -5.4735 -5.3661 -5.3661 -5.2863 -5.2863 -5.2579 -5.2579 -5.2566 -5.2566 -5.1899 -5.1899 -5.1616 -5.1616 -5.1512 -5.1512 -4.9488 -4.9488 -4.8119 -4.8119 -4.7863 -4.7863 -4.7589 -4.7589 -4.7341 -4.7341 -4.6979 -4.6979 -4.6671 -4.6671 -4.5286 -4.5286 -4.4746 -4.4746 -4.4163 -4.4163 -4.3827 -4.3827 -4.2544 -4.2544 -1.4006 -1.4006 -1.2063 -1.2063 -1.1008 -1.1008 -1.0481 -1.0481 -1.0282 -1.0282 -0.9682 -0.9682 -0.8814 -0.8814 -0.8636 -0.8636 -0.8283 -0.8283 -0.7776 -0.7776 -0.6827 -0.6827 -0.6768 -0.6768 -0.6383 -0.6383 -0.5813 -0.5813 -0.5587 -0.5587 -0.3924 -0.3924 -0.3455 -0.3455 -0.3170 -0.3170 -0.2656 -0.2656 -0.2417 -0.2417 -0.2330 -0.2330 -0.1512 -0.1512 -0.1247 -0.1247 -0.1208 -0.1208 1.8121 1.8121 2.1049 2.1049 2.3027 2.3027 2.4845 2.4845 2.9689 2.9689 3.0244 3.0244 3.1380 3.1380 3.1976 3.1976 6.4633 6.4633 6.4646 6.4646 6.7550 6.7550 6.9306 6.9306 6.9844 6.9844 7.1491 7.1491 7.2609 7.2609 7.4019 7.4019 7.4926 7.4926 7.6071 7.6071 7.6991 7.6991 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500-0.0000 0.1711 ( 14699 PWs) bands (ev): -22.4508 -22.4508 -22.4243 -22.4243 -22.3614 -22.3614 -22.3598 -22.3598 -22.2499 -22.2499 -22.2318 -22.2318 -22.2296 -22.2296 -22.2277 -22.2277 -18.7368 -18.7368 -18.7252 -18.7252 -18.6653 -18.6653 -18.6554 -18.6554 -18.6326 -18.6326 -18.6214 -18.6214 -18.6193 -18.6193 -18.5983 -18.5983 -10.6041 -10.6041 -10.4314 -10.4314 -10.2742 -10.2742 -10.2081 -10.2081 -10.0447 -10.0447 -10.0109 -10.0109 -9.9218 -9.9218 -9.7977 -9.7977 -5.8611 -5.8611 -5.7809 -5.7809 -5.7519 -5.7519 -5.7162 -5.7162 -5.5035 -5.5035 -5.4350 -5.4350 -5.3274 -5.3274 -5.2905 -5.2905 -5.0870 -5.0870 -5.0732 -5.0732 -5.0661 -5.0661 -5.0421 -5.0421 -4.9232 -4.9232 -4.8736 -4.8736 -4.8533 -4.8533 -4.8357 -4.8357 -4.7617 -4.7617 -4.6869 -4.6869 -4.6514 -4.6514 -4.5730 -4.5730 -4.4366 -4.4366 -4.4103 -4.4103 -4.4013 -4.4013 -4.3036 -4.3036 -1.3444 -1.3444 -1.2435 -1.2435 -1.0704 -1.0704 -0.9870 -0.9870 -0.9729 -0.9729 -0.9569 -0.9569 -0.9447 -0.9447 -0.9020 -0.9020 -0.8437 -0.8437 -0.7804 -0.7804 -0.7161 -0.7161 -0.6615 -0.6615 -0.5999 -0.5999 -0.5409 -0.5409 -0.4751 -0.4751 -0.4483 -0.4483 -0.3937 -0.3937 -0.3677 -0.3677 -0.3170 -0.3170 -0.2587 -0.2587 -0.1848 -0.1848 -0.1757 -0.1757 -0.1349 -0.1349 -0.1132 -0.1132 1.8772 1.8772 2.0220 2.0220 2.3397 2.3397 2.4287 2.4287 3.0235 3.0235 3.0794 3.0794 3.1063 3.1063 3.1642 3.1642 6.5003 6.5003 6.5624 6.5624 6.7001 6.7001 6.7896 6.7896 7.0676 7.0676 7.2120 7.2120 7.3544 7.3544 7.4151 7.4151 7.4228 7.4228 7.4965 7.4965 7.5350 7.5350 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2777-0.0000 ( 14699 PWs) bands (ev): -22.4382 -22.4382 -22.3966 -22.3966 -22.3884 -22.3884 -22.3724 -22.3724 -22.2536 -22.2536 -22.2365 -22.2365 -22.2287 -22.2287 -22.2210 -22.2210 -18.7181 -18.7181 -18.7067 -18.7067 -18.6884 -18.6884 -18.6726 -18.6726 -18.6433 -18.6433 -18.6304 -18.6304 -18.6084 -18.6084 -18.5900 -18.5900 -10.5396 -10.5396 -10.2673 -10.2673 -10.2500 -10.2500 -10.2416 -10.2416 -10.0609 -10.0609 -10.0425 -10.0425 -10.0383 -10.0383 -9.8794 -9.8794 -5.8440 -5.8440 -5.7796 -5.7796 -5.6858 -5.6858 -5.6406 -5.6406 -5.4550 -5.4550 -5.3830 -5.3830 -5.3554 -5.3554 -5.2922 -5.2922 -5.2347 -5.2347 -5.1857 -5.1857 -5.0909 -5.0909 -5.0559 -5.0559 -4.9574 -4.9574 -4.8610 -4.8610 -4.8469 -4.8469 -4.7777 -4.7777 -4.7270 -4.7270 -4.6618 -4.6618 -4.6444 -4.6444 -4.5537 -4.5537 -4.4745 -4.4745 -4.4403 -4.4403 -4.3483 -4.3483 -4.2880 -4.2880 -1.3387 -1.3387 -1.2228 -1.2228 -1.1541 -1.1541 -1.1492 -1.1492 -0.9400 -0.9400 -0.9292 -0.9292 -0.8916 -0.8916 -0.8399 -0.8399 -0.7573 -0.7573 -0.7249 -0.7249 -0.6677 -0.6677 -0.6632 -0.6632 -0.6514 -0.6514 -0.5735 -0.5735 -0.5203 -0.5203 -0.5131 -0.5131 -0.3575 -0.3575 -0.3320 -0.3320 -0.3238 -0.3238 -0.2860 -0.2860 -0.2176 -0.2176 -0.1963 -0.1963 -0.1545 -0.1545 -0.1373 -0.1373 1.9306 1.9306 2.1741 2.1741 2.1945 2.1945 2.3811 2.3811 2.9810 2.9810 3.0089 3.0089 3.1652 3.1652 3.1939 3.1939 6.6058 6.6058 6.6924 6.6924 6.7788 6.7788 6.8292 6.8292 6.8940 6.8940 7.2665 7.2665 7.3061 7.3061 7.3706 7.3706 7.4575 7.4575 7.6711 7.6711 7.8279 7.8279 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.2777 0.1711 ( 14693 PWs) bands (ev): -22.4292 -22.4292 -22.4087 -22.4087 -22.3845 -22.3845 -22.3765 -22.3765 -22.2441 -22.2441 -22.2346 -22.2346 -22.2306 -22.2306 -22.2274 -22.2274 -18.7172 -18.7172 -18.7123 -18.7123 -18.6831 -18.6831 -18.6754 -18.6754 -18.6292 -18.6292 -18.6246 -18.6246 -18.6145 -18.6145 -18.6015 -18.6015 -10.4859 -10.4859 -10.3531 -10.3531 -10.2564 -10.2564 -10.2435 -10.2435 -10.0583 -10.0583 -10.0475 -10.0475 -9.9727 -9.9727 -9.9019 -9.9019 -5.8201 -5.8201 -5.7498 -5.7498 -5.7420 -5.7420 -5.6746 -5.6746 -5.4763 -5.4763 -5.4348 -5.4348 -5.3530 -5.3530 -5.2964 -5.2964 -5.1613 -5.1613 -5.1136 -5.1136 -5.0831 -5.0831 -5.0193 -5.0193 -4.9135 -4.9135 -4.8821 -4.8821 -4.8366 -4.8366 -4.7941 -4.7941 -4.7325 -4.7325 -4.6874 -4.6874 -4.6749 -4.6749 -4.6063 -4.6063 -4.4313 -4.4313 -4.4146 -4.4146 -4.3718 -4.3718 -4.3296 -4.3296 -1.2968 -1.2968 -1.2299 -1.2299 -1.1565 -1.1565 -1.1275 -1.1275 -0.9420 -0.9420 -0.9162 -0.9162 -0.9085 -0.9085 -0.8671 -0.8671 -0.7448 -0.7448 -0.7212 -0.7212 -0.6590 -0.6590 -0.6425 -0.6425 -0.5793 -0.5793 -0.5612 -0.5612 -0.5436 -0.5436 -0.4665 -0.4665 -0.3917 -0.3917 -0.3409 -0.3409 -0.3182 -0.3182 -0.2841 -0.2841 -0.2526 -0.2526 -0.2303 -0.2303 -0.1997 -0.1997 -0.1631 -0.1631 1.9876 1.9876 2.1175 2.1175 2.2185 2.2185 2.3202 2.3202 3.0394 3.0394 3.0661 3.0661 3.1298 3.1298 3.1570 3.1570 6.6524 6.6524 6.6640 6.6640 6.7104 6.7104 6.7562 6.7562 7.1018 7.1018 7.2719 7.2719 7.3167 7.3167 7.3264 7.3264 7.5057 7.5057 7.6736 7.6736 7.7774 7.7774 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.0000 0.1711 ( 14704 PWs) bands (ev): -22.3997 -22.3997 -22.3996 -22.3996 -22.3862 -22.3862 -22.3862 -22.3862 -22.2465 -22.2465 -22.2465 -22.2465 -22.2349 -22.2349 -22.2349 -22.2349 -18.6935 -18.6935 -18.6932 -18.6932 -18.6873 -18.6873 -18.6870 -18.6870 -18.6363 -18.6363 -18.6359 -18.6359 -18.6141 -18.6141 -18.6138 -18.6138 -10.4512 -10.4512 -10.4506 -10.4506 -10.3246 -10.3246 -10.3236 -10.3236 -9.9771 -9.9771 -9.9766 -9.9766 -9.9045 -9.9045 -9.9043 -9.9043 -5.7614 -5.7614 -5.7551 -5.7551 -5.7420 -5.7420 -5.7413 -5.7413 -5.4701 -5.4701 -5.4490 -5.4490 -5.4012 -5.4012 -5.3843 -5.3843 -5.1242 -5.1242 -5.1054 -5.1054 -5.0256 -5.0256 -5.0101 -5.0101 -4.9418 -4.9418 -4.9363 -4.9363 -4.8645 -4.8645 -4.8502 -4.8502 -4.7047 -4.7047 -4.7003 -4.7003 -4.6522 -4.6522 -4.6484 -4.6484 -4.3470 -4.3470 -4.3447 -4.3447 -4.3366 -4.3366 -4.3323 -4.3323 -1.0757 -1.0757 -1.0751 -1.0751 -1.0665 -1.0665 -1.0653 -1.0653 -0.9708 -0.9708 -0.9702 -0.9702 -0.9536 -0.9536 -0.9532 -0.9532 -0.8274 -0.8274 -0.8172 -0.8172 -0.7560 -0.7560 -0.7464 -0.7464 -0.6168 -0.6168 -0.6084 -0.6084 -0.4964 -0.4964 -0.4868 -0.4868 -0.3968 -0.3968 -0.3889 -0.3889 -0.2655 -0.2655 -0.2583 -0.2583 -0.1917 -0.1917 -0.1841 -0.1841 -0.1290 -0.1290 -0.1197 -0.1197 2.1987 2.1987 2.1993 2.1993 2.2515 2.2515 2.2521 2.2521 3.0249 3.0249 3.0256 3.0256 3.0269 3.0269 3.0273 3.0273 6.5791 6.5791 6.5895 6.5895 6.8114 6.8114 6.8217 6.8217 7.2358 7.2358 7.2444 7.2444 7.3166 7.3166 7.3208 7.3208 7.4927 7.4927 7.4990 7.4990 7.5990 7.5990 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2777 0.0000 ( 14680 PWs) bands (ev): -22.3965 -22.3965 -22.3965 -22.3965 -22.3829 -22.3829 -22.3829 -22.3829 -22.2497 -22.2497 -22.2497 -22.2497 -22.2380 -22.2380 -22.2380 -22.2380 -18.6877 -18.6877 -18.6877 -18.6877 -18.6823 -18.6823 -18.6823 -18.6823 -18.6433 -18.6433 -18.6433 -18.6433 -18.6191 -18.6191 -18.6191 -18.6191 -10.3929 -10.3929 -10.3929 -10.3929 -10.2345 -10.2345 -10.2345 -10.2345 -10.0551 -10.0551 -10.0551 -10.0551 -9.9872 -9.9872 -9.9872 -9.9872 -5.7219 -5.7219 -5.7219 -5.7219 -5.7168 -5.7168 -5.7168 -5.7168 -5.4252 -5.4252 -5.4252 -5.4252 -5.3717 -5.3717 -5.3717 -5.3717 -5.1810 -5.1810 -5.1810 -5.1810 -5.0899 -5.0899 -5.0899 -5.0899 -4.9562 -4.9562 -4.9562 -4.9562 -4.8434 -4.8434 -4.8434 -4.8434 -4.6477 -4.6477 -4.6477 -4.6477 -4.5913 -4.5913 -4.5913 -4.5913 -4.3772 -4.3772 -4.3772 -4.3772 -4.3644 -4.3644 -4.3644 -4.3644 -1.1065 -1.1065 -1.1065 -1.1065 -1.1031 -1.1031 -1.1031 -1.1031 -0.9568 -0.9568 -0.9568 -0.9568 -0.9489 -0.9489 -0.9489 -0.9489 -0.7361 -0.7361 -0.7361 -0.7361 -0.6984 -0.6984 -0.6984 -0.6984 -0.6300 -0.6300 -0.6300 -0.6300 -0.5581 -0.5581 -0.5581 -0.5581 -0.3856 -0.3856 -0.3856 -0.3856 -0.3258 -0.3258 -0.3258 -0.3258 -0.1654 -0.1654 -0.1654 -0.1654 -0.1555 -0.1555 -0.1555 -0.1555 2.2191 2.2191 2.2191 2.2191 2.2740 2.2740 2.2740 2.2740 3.0051 3.0051 3.0051 3.0051 3.0071 3.0071 3.0071 3.0071 6.6922 6.6922 6.6922 6.6922 6.9276 6.9276 6.9276 6.9276 7.1092 7.1092 7.1092 7.1092 7.2524 7.2524 7.2524 7.2524 7.5816 7.5816 7.5816 7.5816 7.9929 7.9929 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.5000 0.2777 0.1711 ( 14648 PWs) bands (ev): -22.3932 -22.3932 -22.3932 -22.3932 -22.3864 -22.3864 -22.3864 -22.3864 -22.2467 -22.2467 -22.2467 -22.2467 -22.2408 -22.2408 -22.2408 -22.2408 -18.6857 -18.6857 -18.6856 -18.6856 -18.6822 -18.6822 -18.6821 -18.6821 -18.6387 -18.6387 -18.6385 -18.6385 -18.6261 -18.6261 -18.6259 -18.6259 -10.3594 -10.3594 -10.3591 -10.3591 -10.2827 -10.2827 -10.2824 -10.2824 -10.0300 -10.0300 -10.0299 -10.0299 -9.9982 -9.9982 -9.9981 -9.9981 -5.7285 -5.7285 -5.7260 -5.7260 -5.7187 -5.7187 -5.7178 -5.7178 -5.4537 -5.4537 -5.4347 -5.4347 -5.3983 -5.3983 -5.3823 -5.3823 -5.1355 -5.1355 -5.1308 -5.1308 -5.0557 -5.0557 -5.0550 -5.0550 -4.9278 -4.9278 -4.9115 -4.9115 -4.8638 -4.8638 -4.8509 -4.8509 -4.6792 -4.6792 -4.6776 -4.6776 -4.6406 -4.6406 -4.6401 -4.6401 -4.3723 -4.3723 -4.3688 -4.3688 -4.3608 -4.3608 -4.3550 -4.3550 -1.0834 -1.0834 -1.0830 -1.0830 -1.0757 -1.0757 -1.0744 -1.0744 -0.9741 -0.9741 -0.9739 -0.9739 -0.9653 -0.9653 -0.9646 -0.9646 -0.7362 -0.7362 -0.7278 -0.7278 -0.6979 -0.6979 -0.6917 -0.6917 -0.6140 -0.6140 -0.6097 -0.6097 -0.5444 -0.5444 -0.5409 -0.5409 -0.3882 -0.3882 -0.3831 -0.3831 -0.2722 -0.2722 -0.2664 -0.2664 -0.2571 -0.2571 -0.2495 -0.2495 -0.1846 -0.1846 -0.1810 -0.1810 2.2262 2.2262 2.2265 2.2265 2.2534 2.2534 2.2537 2.2537 3.0124 3.0124 3.0129 3.0129 3.0138 3.0138 3.0145 3.0145 6.7353 6.7353 6.7419 6.7419 6.8503 6.8503 6.8572 6.8572 7.1569 7.1569 7.1572 7.1572 7.2406 7.2406 7.2410 7.2410 7.6661 7.6661 7.6736 7.6736 7.8567 7.8567 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2777-0.1711 ( 14735 PWs) bands (ev): -22.4472 -22.4472 -22.4218 -22.4218 -22.3898 -22.3898 -22.3763 -22.3763 -22.2387 -22.2387 -22.2260 -22.2260 -22.2193 -22.2193 -22.2176 -22.2176 -18.7332 -18.7332 -18.7254 -18.7254 -18.6884 -18.6884 -18.6823 -18.6823 -18.6198 -18.6198 -18.6140 -18.6140 -18.5983 -18.5983 -18.5896 -18.5896 -10.5378 -10.5378 -10.3857 -10.3857 -10.2706 -10.2706 -10.2137 -10.2137 -10.0479 -10.0479 -10.0406 -10.0406 -9.9468 -9.9468 -9.8554 -9.8554 -5.8746 -5.8746 -5.7777 -5.7777 -5.7562 -5.7562 -5.6566 -5.6566 -5.5028 -5.5028 -5.4506 -5.4506 -5.2981 -5.2981 -5.2323 -5.2323 -5.1164 -5.1164 -5.0939 -5.0939 -5.0511 -5.0511 -5.0221 -5.0221 -4.9175 -4.9175 -4.8715 -4.8715 -4.8263 -4.8263 -4.7984 -4.7984 -4.7576 -4.7576 -4.7074 -4.7074 -4.6898 -4.6898 -4.5988 -4.5988 -4.4532 -4.4532 -4.4282 -4.4282 -4.4159 -4.4159 -4.3155 -4.3155 -1.3990 -1.3990 -1.2762 -1.2762 -1.2130 -1.2130 -1.1379 -1.1379 -1.0066 -1.0066 -0.9680 -0.9680 -0.9054 -0.9054 -0.8604 -0.8604 -0.6818 -0.6818 -0.6729 -0.6729 -0.6461 -0.6461 -0.5997 -0.5997 -0.5641 -0.5641 -0.5376 -0.5376 -0.5114 -0.5114 -0.4186 -0.4186 -0.3653 -0.3653 -0.3296 -0.3296 -0.3025 -0.3025 -0.2918 -0.2918 -0.2638 -0.2638 -0.2542 -0.2542 -0.1745 -0.1745 -0.1691 -0.1691 1.8734 1.8734 2.0297 2.0297 2.1616 2.1616 2.3060 2.3060 3.0789 3.0789 3.1290 3.1290 3.2122 3.2122 3.2727 3.2727 6.5788 6.5788 6.5978 6.5978 6.6116 6.6116 6.6722 6.6722 7.0829 7.0829 7.3036 7.3036 7.3608 7.3608 7.3937 7.3937 7.4385 7.4385 7.5775 7.5775 7.8000 7.8000 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2500 0.2777-0.1711 ( 14693 PWs) bands (ev): -22.4292 -22.4292 -22.4087 -22.4087 -22.3845 -22.3845 -22.3765 -22.3765 -22.2441 -22.2441 -22.2346 -22.2346 -22.2306 -22.2306 -22.2274 -22.2274 -18.7172 -18.7172 -18.7123 -18.7123 -18.6831 -18.6831 -18.6754 -18.6754 -18.6292 -18.6292 -18.6246 -18.6246 -18.6145 -18.6145 -18.6015 -18.6015 -10.4859 -10.4859 -10.3531 -10.3531 -10.2564 -10.2564 -10.2435 -10.2435 -10.0583 -10.0583 -10.0475 -10.0475 -9.9727 -9.9727 -9.9019 -9.9019 -5.8201 -5.8201 -5.7498 -5.7498 -5.7420 -5.7420 -5.6746 -5.6746 -5.4763 -5.4763 -5.4348 -5.4348 -5.3530 -5.3530 -5.2963 -5.2963 -5.1613 -5.1613 -5.1136 -5.1136 -5.0831 -5.0831 -5.0193 -5.0193 -4.9135 -4.9135 -4.8821 -4.8821 -4.8366 -4.8366 -4.7941 -4.7941 -4.7325 -4.7325 -4.6874 -4.6874 -4.6749 -4.6749 -4.6063 -4.6063 -4.4313 -4.4313 -4.4146 -4.4146 -4.3718 -4.3718 -4.3296 -4.3296 -1.2968 -1.2968 -1.2299 -1.2299 -1.1565 -1.1565 -1.1275 -1.1275 -0.9420 -0.9420 -0.9162 -0.9162 -0.9085 -0.9085 -0.8671 -0.8671 -0.7448 -0.7448 -0.7212 -0.7212 -0.6590 -0.6590 -0.6426 -0.6426 -0.5793 -0.5793 -0.5612 -0.5612 -0.5436 -0.5436 -0.4665 -0.4665 -0.3917 -0.3917 -0.3409 -0.3409 -0.3182 -0.3182 -0.2841 -0.2841 -0.2526 -0.2526 -0.2303 -0.2303 -0.1997 -0.1997 -0.1631 -0.1631 1.9876 1.9876 2.1175 2.1175 2.2185 2.2185 2.3202 2.3202 3.0394 3.0394 3.0661 3.0661 3.1298 3.1298 3.1570 3.1570 6.6525 6.6525 6.6640 6.6640 6.7104 6.7104 6.7562 6.7562 7.1018 7.1018 7.2719 7.2719 7.3167 7.3167 7.3264 7.3264 7.5057 7.5057 7.6736 7.6736 7.7774 7.7774 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.5000 0.2777-0.1711 ( 14648 PWs) bands (ev): -22.3932 -22.3932 -22.3932 -22.3932 -22.3864 -22.3864 -22.3864 -22.3864 -22.2467 -22.2467 -22.2467 -22.2467 -22.2408 -22.2408 -22.2408 -22.2408 -18.6857 -18.6857 -18.6856 -18.6856 -18.6822 -18.6822 -18.6821 -18.6821 -18.6387 -18.6387 -18.6385 -18.6385 -18.6261 -18.6261 -18.6259 -18.6259 -10.3594 -10.3594 -10.3591 -10.3591 -10.2827 -10.2827 -10.2824 -10.2824 -10.0300 -10.0300 -10.0299 -10.0299 -9.9982 -9.9982 -9.9981 -9.9981 -5.7285 -5.7285 -5.7260 -5.7260 -5.7187 -5.7187 -5.7178 -5.7178 -5.4537 -5.4537 -5.4347 -5.4347 -5.3983 -5.3983 -5.3823 -5.3823 -5.1355 -5.1355 -5.1308 -5.1308 -5.0557 -5.0557 -5.0550 -5.0550 -4.9278 -4.9278 -4.9115 -4.9115 -4.8638 -4.8638 -4.8509 -4.8509 -4.6792 -4.6792 -4.6776 -4.6776 -4.6406 -4.6406 -4.6401 -4.6401 -4.3723 -4.3723 -4.3687 -4.3687 -4.3608 -4.3608 -4.3550 -4.3550 -1.0834 -1.0834 -1.0830 -1.0830 -1.0757 -1.0757 -1.0744 -1.0744 -0.9741 -0.9741 -0.9739 -0.9739 -0.9653 -0.9653 -0.9646 -0.9646 -0.7362 -0.7362 -0.7278 -0.7278 -0.6978 -0.6978 -0.6916 -0.6916 -0.6140 -0.6140 -0.6097 -0.6097 -0.5444 -0.5444 -0.5409 -0.5409 -0.3882 -0.3882 -0.3831 -0.3831 -0.2722 -0.2722 -0.2664 -0.2664 -0.2571 -0.2571 -0.2495 -0.2495 -0.1846 -0.1846 -0.1810 -0.1810 2.2262 2.2262 2.2265 2.2265 2.2534 2.2534 2.2537 2.2537 3.0124 3.0124 3.0129 3.0129 3.0138 3.0138 3.0145 3.0145 6.7353 6.7353 6.7419 6.7419 6.8503 6.8503 6.8572 6.8572 7.1569 7.1569 7.1572 7.1572 7.2406 7.2406 7.2410 7.2410 7.6661 7.6661 7.6736 7.6736 7.8567 7.8567 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 2.7515 ev ! total energy = -792.70158317 Ry Harris-Foulkes estimate = -792.70158317 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -380.19202041 Ry hartree contribution = 255.73757952 Ry xc contribution = -204.90950772 Ry ewald contribution = -463.33763455 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file ClO2.save init_run : 11.61s CPU 7.38s WALL ( 1 calls) electrons : 484.68s CPU 358.23s WALL ( 1 calls) Called by init_run: wfcinit : 9.88s CPU 6.31s WALL ( 1 calls) potinit : 0.30s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 377.88s CPU 300.95s WALL ( 15 calls) sum_band : 96.08s CPU 50.97s WALL ( 15 calls) v_of_rho : 0.47s CPU 0.24s WALL ( 16 calls) v_h : 0.04s CPU 0.02s WALL ( 16 calls) v_xc : 0.43s CPU 0.22s WALL ( 16 calls) newd : 9.92s CPU 5.87s WALL ( 16 calls) mix_rho : 0.37s CPU 0.20s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.80s CPU 0.99s WALL ( 465 calls) cegterg : 356.52s CPU 289.76s WALL ( 225 calls) Called by sum_band: sum_band:bec : 9.20s CPU 4.71s WALL ( 225 calls) addusdens : 4.61s CPU 3.09s WALL ( 15 calls) Called by *egterg: h_psi : 224.11s CPU 156.80s WALL ( 1021 calls) s_psi : 22.72s CPU 22.50s WALL ( 1021 calls) g_psi : 0.38s CPU 0.40s WALL ( 781 calls) cdiaghg : 67.81s CPU 68.79s WALL ( 1006 calls) cegterg:over : 16.40s CPU 16.40s WALL ( 781 calls) cegterg:upda : 13.77s CPU 13.90s WALL ( 781 calls) cegterg:last : 5.06s CPU 5.08s WALL ( 225 calls) cdiaghg:chol : 4.56s CPU 4.57s WALL ( 1006 calls) cdiaghg:inve : 3.21s CPU 3.41s WALL ( 1006 calls) cdiaghg:para : 6.45s CPU 6.44s WALL ( 2012 calls) Called by h_psi: h_psi:vloc : 174.16s CPU 113.52s WALL ( 1021 calls) h_psi:vnl : 48.61s CPU 42.20s WALL ( 1021 calls) add_vuspsi : 22.57s CPU 20.59s WALL ( 1021 calls) General routines calbec : 45.49s CPU 31.63s WALL ( 1246 calls) fft : 1.26s CPU 0.65s WALL ( 480 calls) ffts : 0.17s CPU 0.11s WALL ( 124 calls) fftw : 216.64s CPU 133.39s WALL ( 538012 calls) interpolate : 0.41s CPU 0.23s WALL ( 124 calls) Parallel routines fft_scatter : 68.91s CPU 47.21s WALL ( 538616 calls) PWSCF : 8m23.65s CPU 6m17.78s WALL This run was terminated on: 0:36:20 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=