Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59:41 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), running on 36 processors 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 k-point group (pool) 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 60 59 16 2266 2211 324 Max 61 60 17 2271 2233 331 Sum 2161 2125 595 81621 79989 11771 bravais-lattice index = 14 lattice parameter (alat) = 9.8374 a.u. unit-cell volume = 829.0275 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 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)= 9.837403 celldm(2)= 1.000000 celldm(3)= 1.005534 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.005534 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.994496 ) 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ru 16.00 101.07000 Ru( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1988992), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3977985), wk = 0.0111111 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1924501 0.1988992), wk = 0.0666667 k( 6) = ( 0.0000000 0.1924501 0.3977985), wk = 0.0666667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3849002 0.1988992), wk = 0.0666667 k( 9) = ( 0.0000000 0.3849002 0.3977985), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5773503 0.1988992), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5773503 0.3977985), wk = 0.0333333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2886751 0.1988992), wk = 0.0333333 k( 15) = ( 0.1666667 0.2886751 0.3977985), wk = 0.0333333 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.4811252 0.1988992), wk = 0.0666667 k( 18) = ( 0.1666667 0.4811252 0.3977985), wk = 0.0666667 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.5773503 0.1988992), wk = 0.0111111 k( 21) = ( 0.3333333 0.5773503 0.3977985), wk = 0.0111111 k( 22) = ( -0.1666667 -0.2886751 0.1988992), wk = 0.0333333 k( 23) = ( -0.1666667 -0.2886751 0.3977985), wk = 0.0333333 k( 24) = ( -0.1666667 -0.4811252 0.1988992), wk = 0.0666667 k( 25) = ( -0.1666667 -0.4811252 0.3977985), wk = 0.0666667 k( 26) = ( -0.3333333 -0.5773503 0.1988992), wk = 0.0111111 k( 27) = ( -0.3333333 -0.5773503 0.3977985), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0333333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0666667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0666667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0333333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0666667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0666667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0333333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0333333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0333333 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0666667 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0666667 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0666667 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 20) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0111111 k( 21) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0111111 k( 22) = ( -0.1666667 -0.1666667 0.2000000), wk = 0.0333333 k( 23) = ( -0.1666667 -0.1666667 0.4000000), wk = 0.0333333 k( 24) = ( -0.1666667 -0.3333333 0.2000000), wk = 0.0666667 k( 25) = ( -0.1666667 -0.3333333 0.4000000), wk = 0.0666667 k( 26) = ( -0.3333333 -0.3333333 0.2000000), wk = 0.0111111 k( 27) = ( -0.3333333 -0.3333333 0.4000000), wk = 0.0111111 Dense grid: 81621 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 79989 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.84 Mb ( 588, 94) NL pseudopotentials 0.83 Mb ( 294, 186) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2268) G-vector shells 0.01 Mb ( 1104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.37 Mb ( 588, 376) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 0.53 Mb ( 186, 2, 94) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 77.99084, renormalised to 78.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 57.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 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 13.4 secs total energy = -637.02339118 Ry Harris-Foulkes estimate = -642.73236461 Ry estimated scf accuracy < 6.92664277 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 24.7 secs total energy = -636.32613807 Ry Harris-Foulkes estimate = -649.46365615 Ry estimated scf accuracy < 37.77172951 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-03, avg # of iterations = 3.7 total cpu time spent up to now is 35.3 secs total energy = -641.35208737 Ry Harris-Foulkes estimate = -641.42555300 Ry estimated scf accuracy < 0.21820509 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 5.7 total cpu time spent up to now is 46.9 secs total energy = -641.40161306 Ry Harris-Foulkes estimate = -641.41728425 Ry estimated scf accuracy < 0.03930385 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.04E-05, avg # of iterations = 3.2 total cpu time spent up to now is 57.0 secs total energy = -641.41243548 Ry Harris-Foulkes estimate = -641.41248126 Ry estimated scf accuracy < 0.00097363 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-06, avg # of iterations = 7.6 total cpu time spent up to now is 73.5 secs total energy = -641.41262724 Ry Harris-Foulkes estimate = -641.41285058 Ry estimated scf accuracy < 0.00056727 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 2.0 total cpu time spent up to now is 81.2 secs total energy = -641.41259730 Ry Harris-Foulkes estimate = -641.41266040 Ry estimated scf accuracy < 0.00011791 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-07, avg # of iterations = 3.0 total cpu time spent up to now is 92.4 secs total energy = -641.41264472 Ry Harris-Foulkes estimate = -641.41264650 Ry estimated scf accuracy < 0.00000572 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-09, avg # of iterations = 2.1 total cpu time spent up to now is 100.2 secs total energy = -641.41264425 Ry Harris-Foulkes estimate = -641.41264512 Ry estimated scf accuracy < 0.00000190 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-09, avg # of iterations = 3.1 total cpu time spent up to now is 110.1 secs total energy = -641.41264499 Ry Harris-Foulkes estimate = -641.41264504 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-10, avg # of iterations = 3.0 total cpu time spent up to now is 120.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9971 PWs) bands (ev): -64.1562 -64.1562 -64.1292 -64.1292 -36.7611 -36.7611 -36.6746 -36.6746 -33.6656 -33.6656 -33.5280 -33.5280 -33.5083 -33.5083 -33.4639 -33.4639 -24.6203 -24.6203 -10.3405 -10.3405 -9.4947 -9.4947 -9.4407 -9.4407 -9.2251 -9.2251 -9.1586 -9.1586 -9.1284 -9.1284 -7.2046 -7.2046 -6.1999 -6.1999 -6.0712 -6.0712 2.2549 2.2549 2.3169 2.3169 2.3470 2.3470 3.0111 3.0111 3.0310 3.0310 3.0638 3.0638 3.0640 3.0640 3.1107 3.1107 4.3953 4.3953 4.4662 4.4662 5.1458 5.1458 5.2034 5.2034 6.3805 6.3805 6.3987 6.3987 6.5435 6.5435 6.6121 6.6121 6.6832 6.6832 6.9063 6.9063 7.7284 7.7284 8.7053 8.7053 8.7211 8.7211 9.0408 9.0408 9.2285 9.2285 9.3335 9.3335 12.4005 12.4005 12.4335 12.4335 12.8570 12.8570 12.8919 12.8919 13.8757 13.8757 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 0.0027 0.0027 0.0000 0.0000 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 0.1989 ( 9982 PWs) bands (ev): -64.1562 -64.1562 -64.1292 -64.1292 -36.7611 -36.7611 -36.6746 -36.6746 -33.6656 -33.6656 -33.5280 -33.5280 -33.5083 -33.5083 -33.4639 -33.4639 -24.6201 -24.6201 -10.3789 -10.3789 -9.4682 -9.4682 -9.4205 -9.4205 -9.2514 -9.2514 -9.1816 -9.1816 -9.0548 -9.0548 -7.2243 -7.2243 -6.1990 -6.1990 -6.1108 -6.1108 2.3498 2.3498 2.3539 2.3539 2.4295 2.4295 2.9396 2.9396 2.9840 2.9840 3.0716 3.0716 3.1595 3.1595 3.2005 3.2005 4.3231 4.3231 4.3933 4.3933 5.0834 5.0834 5.3167 5.3167 6.2519 6.2519 6.4046 6.4046 6.4355 6.4355 6.5885 6.5885 6.6412 6.6412 6.7293 6.7293 7.7301 7.7301 8.7812 8.7812 8.7968 8.7968 9.1808 9.1808 9.1831 9.1831 9.2869 9.2869 12.3725 12.3725 12.4011 12.4011 12.9905 12.9905 13.0262 13.0262 14.2842 14.2842 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 0.0000 0.0000 0.0000 0.0000 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 0.3978 ( 9946 PWs) bands (ev): -64.1562 -64.1562 -64.1292 -64.1292 -36.7611 -36.7611 -36.6745 -36.6745 -33.6655 -33.6655 -33.5281 -33.5281 -33.5083 -33.5083 -33.4638 -33.4638 -24.6197 -24.6197 -10.4343 -10.4343 -9.4038 -9.4038 -9.3756 -9.3756 -9.3167 -9.3167 -9.2310 -9.2310 -8.9362 -8.9362 -7.2619 -7.2619 -6.1976 -6.1976 -6.1738 -6.1738 2.4130 2.4130 2.4140 2.4140 2.6932 2.6932 2.8696 2.8696 2.9125 2.9125 3.1575 3.1575 3.2768 3.2768 3.3105 3.3105 4.1871 4.1871 4.2589 4.2589 4.9738 4.9738 5.5578 5.5578 5.7338 5.7338 6.3270 6.3270 6.3800 6.3800 6.4617 6.4617 6.6744 6.6744 6.6977 6.6977 7.7328 7.7328 8.9166 8.9166 8.9270 8.9270 9.0818 9.0818 9.1837 9.1837 9.3645 9.3645 12.3312 12.3312 12.3515 12.3515 13.2154 13.2154 13.2517 13.2517 15.1539 15.1539 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 0.9613 0.9613 0.9203 0.9203 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 9980 PWs) bands (ev): -64.1547 -64.1547 -64.1308 -64.1308 -36.7560 -36.7560 -36.6798 -36.6798 -33.6573 -33.6573 -33.5357 -33.5357 -33.5061 -33.5061 -33.4667 -33.4667 -24.6200 -24.6200 -10.3013 -10.3013 -9.4857 -9.4857 -9.4467 -9.4467 -9.3039 -9.3039 -9.2495 -9.2495 -8.9988 -8.9988 -7.2063 -7.2063 -6.1881 -6.1881 -6.0963 -6.0963 2.1707 2.1707 2.3047 2.3047 2.3761 2.3761 2.7385 2.7385 2.9357 2.9357 3.1485 3.1485 3.3220 3.3220 3.3642 3.3642 4.2267 4.2267 4.5382 4.5382 5.4333 5.4333 5.5035 5.5035 6.0980 6.0980 6.1707 6.1707 6.3452 6.3452 6.4628 6.4628 6.6784 6.6784 6.8145 6.8145 7.9768 7.9768 8.5464 8.5464 8.6675 8.6675 9.0162 9.0162 9.3622 9.3622 9.4550 9.4550 12.3236 12.3236 12.3907 12.3907 12.8981 12.8981 12.9676 12.9676 14.2625 14.2625 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 0.0161 0.0161 0.0000 0.0000 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 0.1925 0.1989 ( 9978 PWs) bands (ev): -64.1547 -64.1547 -64.1308 -64.1308 -36.7560 -36.7560 -36.6798 -36.6798 -33.6573 -33.6573 -33.5357 -33.5357 -33.5061 -33.5061 -33.4667 -33.4667 -24.6198 -24.6198 -10.3212 -10.3212 -9.5088 -9.5088 -9.4398 -9.4398 -9.2836 -9.2836 -9.2233 -9.2233 -8.9871 -8.9871 -7.2223 -7.2223 -6.1930 -6.1930 -6.1169 -6.1169 2.1870 2.1870 2.2800 2.2800 2.5167 2.5167 2.7471 2.7471 2.9765 2.9765 3.1837 3.1837 3.3355 3.3355 3.3945 3.3945 4.1491 4.1491 4.4730 4.4730 5.4465 5.4465 5.4808 5.4808 6.0786 6.0786 6.1721 6.1721 6.2662 6.2662 6.4461 6.4461 6.6246 6.6246 6.6846 6.6846 7.9984 7.9984 8.5757 8.5757 8.6784 8.6784 9.1460 9.1460 9.3309 9.3309 9.4536 9.4536 12.3006 12.3006 12.3874 12.3874 12.8896 12.8896 13.0813 13.0813 14.6450 14.6450 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 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.3978 ( 10035 PWs) bands (ev): -64.1547 -64.1547 -64.1308 -64.1308 -36.7561 -36.7561 -36.6798 -36.6798 -33.6574 -33.6574 -33.5358 -33.5358 -33.5063 -33.5063 -33.4667 -33.4667 -24.6195 -24.6195 -10.3516 -10.3516 -9.5289 -9.5289 -9.4489 -9.4489 -9.2576 -9.2576 -9.1621 -9.1621 -8.9788 -8.9788 -7.2477 -7.2477 -6.1945 -6.1945 -6.1573 -6.1573 2.2123 2.2123 2.2833 2.2833 2.7289 2.7289 2.7817 2.7817 2.9828 2.9828 3.2805 3.2805 3.3754 3.3754 3.4520 3.4520 4.0119 4.0119 4.3603 4.3603 5.3560 5.3560 5.5627 5.5627 5.8163 5.8163 6.1750 6.1750 6.3076 6.3076 6.3402 6.3402 6.4757 6.4757 6.6746 6.6746 8.0363 8.0363 8.6341 8.6341 8.7121 8.7121 9.2466 9.2466 9.3563 9.3563 9.4179 9.4179 12.3011 12.3011 12.3462 12.3462 12.9551 12.9551 13.2049 13.2049 15.3538 15.3538 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 10004 PWs) bands (ev): -64.1505 -64.1505 -64.1349 -64.1349 -36.7431 -36.7431 -36.6931 -36.6931 -33.6362 -33.6362 -33.5553 -33.5553 -33.5023 -33.5023 -33.4721 -33.4721 -24.6194 -24.6194 -10.1876 -10.1876 -9.5915 -9.5915 -9.5713 -9.5713 -9.2651 -9.2651 -9.2087 -9.2087 -8.9519 -8.9519 -7.2170 -7.2170 -6.1720 -6.1720 -6.1379 -6.1379 2.0311 2.0311 2.3090 2.3090 2.3692 2.3692 2.7272 2.7272 2.7581 2.7581 3.1253 3.1253 3.6733 3.6733 3.8209 3.8209 4.2408 4.2408 4.7492 4.7492 5.2627 5.2627 5.6383 5.6383 5.7285 5.7285 6.0417 6.0417 6.2321 6.2321 6.2583 6.2583 6.4824 6.4824 6.8869 6.8869 8.2490 8.2490 8.3185 8.3185 8.5483 8.5483 9.0411 9.0411 9.4001 9.4001 9.7252 9.7252 12.1918 12.1918 12.3769 12.3769 12.9349 12.9349 13.0958 13.0958 15.0857 15.0857 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 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1989 ( 10011 PWs) bands (ev): -64.1505 -64.1505 -64.1349 -64.1349 -36.7431 -36.7431 -36.6931 -36.6931 -33.6362 -33.6362 -33.5553 -33.5553 -33.5023 -33.5023 -33.4722 -33.4722 -24.6193 -24.6193 -10.1691 -10.1691 -9.6356 -9.6356 -9.5356 -9.5356 -9.3229 -9.3229 -9.1439 -9.1439 -8.9752 -8.9752 -7.2175 -7.2175 -6.1779 -6.1779 -6.1318 -6.1318 2.0364 2.0364 2.2658 2.2658 2.4079 2.4079 2.6849 2.6849 2.8348 2.8348 3.1942 3.1942 3.6514 3.6514 3.8728 3.8728 4.1816 4.1816 4.7404 4.7404 5.2189 5.2189 5.5819 5.5819 5.8082 5.8082 5.9990 5.9990 6.1373 6.1373 6.3752 6.3752 6.5405 6.5405 6.7836 6.7836 8.2334 8.2334 8.3632 8.3632 8.5072 8.5072 9.1437 9.1437 9.4351 9.4351 9.6595 9.6595 12.1773 12.1773 12.3142 12.3142 12.8679 12.8679 13.1035 13.1035 15.2973 15.2973 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 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3978 ( 10008 PWs) bands (ev): -64.1505 -64.1505 -64.1349 -64.1349 -36.7431 -36.7431 -36.6931 -36.6931 -33.6362 -33.6362 -33.5553 -33.5553 -33.5024 -33.5024 -33.4722 -33.4722 -24.6191 -24.6191 -10.1360 -10.1360 -9.6918 -9.6918 -9.4897 -9.4897 -9.3470 -9.3470 -9.1502 -9.1502 -8.9776 -8.9776 -7.2184 -7.2184 -6.1844 -6.1844 -6.1251 -6.1251 2.0446 2.0446 2.1907 2.1907 2.4957 2.4957 2.6752 2.6752 2.9012 2.9012 3.3385 3.3385 3.5641 3.5641 3.9591 3.9591 4.0640 4.0640 4.7463 4.7463 5.2285 5.2285 5.4471 5.4471 5.9008 5.9008 5.9454 5.9454 6.1789 6.1789 6.3151 6.3151 6.5834 6.5834 6.7017 6.7017 8.2183 8.2183 8.4276 8.4276 8.4939 8.4939 9.2668 9.2668 9.4972 9.4972 9.5405 9.5405 12.0629 12.0629 12.3221 12.3221 12.7837 12.7837 13.0905 13.0905 15.5619 15.5619 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 10018 PWs) bands (ev): -64.1472 -64.1472 -64.1382 -64.1382 -36.7326 -36.7326 -36.7038 -36.7038 -33.6197 -33.6197 -33.5711 -33.5711 -33.5002 -33.5002 -33.4750 -33.4750 -24.6192 -24.6192 -10.0852 -10.0852 -9.7245 -9.7245 -9.6339 -9.6339 -9.2262 -9.2262 -9.1027 -9.1027 -8.9964 -8.9964 -7.2258 -7.2258 -6.1805 -6.1805 -6.1415 -6.1415 2.0050 2.0050 2.1991 2.1991 2.4841 2.4841 2.5329 2.5329 2.9644 2.9644 3.0396 3.0396 3.7338 3.7338 4.3186 4.3186 4.6069 4.6069 4.7457 4.7457 4.7598 4.7598 5.0081 5.0081 5.7784 5.7784 6.1512 6.1512 6.3190 6.3190 6.3544 6.3544 6.3890 6.3890 6.8947 6.8947 8.1912 8.1912 8.3575 8.3575 8.4713 8.4713 9.0856 9.0856 9.3699 9.3699 9.8520 9.8520 12.1351 12.1351 12.3914 12.3914 12.9421 12.9421 13.1569 13.1569 15.1925 15.1925 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1989 ( 10010 PWs) bands (ev): -64.1472 -64.1472 -64.1382 -64.1382 -36.7326 -36.7326 -36.7038 -36.7038 -33.6197 -33.6197 -33.5711 -33.5711 -33.5003 -33.5003 -33.4750 -33.4750 -24.6191 -24.6191 -10.0361 -10.0361 -9.7626 -9.7626 -9.6024 -9.6024 -9.2828 -9.2828 -9.0843 -9.0843 -9.0247 -9.0247 -7.2142 -7.2142 -6.1592 -6.1592 -6.1503 -6.1503 2.0060 2.0060 2.2397 2.2397 2.4332 2.4332 2.4762 2.4762 3.0281 3.0281 3.0487 3.0487 3.6886 3.6886 4.3786 4.3786 4.6007 4.6007 4.7308 4.7308 4.8851 4.8851 4.9255 4.9255 5.7488 5.7488 6.0853 6.0853 6.3461 6.3461 6.4009 6.4009 6.5058 6.5058 6.8174 6.8174 8.1400 8.1400 8.3828 8.3828 8.4622 8.4622 9.1598 9.1598 9.4339 9.4339 9.7526 9.7526 12.1202 12.1202 12.2656 12.2656 12.8967 12.8967 13.1066 13.1066 15.3366 15.3366 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.3978 ( 10018 PWs) bands (ev): -64.1472 -64.1472 -64.1382 -64.1382 -36.7326 -36.7326 -36.7038 -36.7038 -33.6197 -33.6197 -33.5711 -33.5711 -33.5003 -33.5003 -33.4750 -33.4750 -24.6189 -24.6189 -9.9361 -9.9361 -9.8138 -9.8138 -9.5178 -9.5178 -9.3966 -9.3966 -9.2313 -9.2313 -8.9303 -8.9303 -7.2033 -7.2033 -6.1771 -6.1771 -6.1098 -6.1098 2.0066 2.0066 2.2247 2.2247 2.3785 2.3785 2.4677 2.4677 3.0183 3.0183 3.2214 3.2214 3.5641 3.5641 4.4886 4.4886 4.6162 4.6162 4.6724 4.6724 4.7416 4.7416 5.1123 5.1123 5.7542 5.7542 6.0693 6.0693 6.3483 6.3483 6.3689 6.3689 6.6693 6.6693 6.7307 6.7307 8.0563 8.0563 8.3120 8.3120 8.6070 8.6070 9.2438 9.2438 9.5430 9.5430 9.5799 9.5799 11.8624 11.8624 12.3165 12.3165 12.8243 12.8243 13.0304 13.0304 15.5765 15.5765 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 10024 PWs) bands (ev): -64.1517 -64.1517 -64.1337 -64.1337 -36.7469 -36.7469 -36.6892 -36.6892 -33.6427 -33.6427 -33.5479 -33.5479 -33.5059 -33.5059 -33.4696 -33.4696 -24.6196 -24.6196 -10.2214 -10.2214 -9.5856 -9.5856 -9.4865 -9.4865 -9.3150 -9.3150 -9.2252 -9.2252 -8.9448 -8.9448 -7.2139 -7.2139 -6.1732 -6.1732 -6.1310 -6.1310 2.0876 2.0876 2.2207 2.2207 2.4550 2.4550 2.7234 2.7234 2.8642 2.8642 3.1091 3.1091 3.3122 3.3122 3.9618 3.9618 4.1296 4.1296 4.7225 4.7225 5.3621 5.3621 5.6733 5.6733 5.9907 5.9907 6.0307 6.0307 6.0525 6.0525 6.4121 6.4121 6.4589 6.4589 6.7934 6.7934 8.1883 8.1883 8.3340 8.3340 8.6762 8.6762 9.0162 9.0162 9.5109 9.5109 9.5340 9.5340 12.2417 12.2417 12.3704 12.3704 12.8318 12.8318 13.1612 13.1612 14.9005 14.9005 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 0.0161 0.0161 0.0000 0.0000 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 = 0.1667 0.2887 0.1989 ( 10022 PWs) bands (ev): -64.1517 -64.1517 -64.1337 -64.1337 -36.7469 -36.7469 -36.6892 -36.6892 -33.6427 -33.6427 -33.5479 -33.5479 -33.5060 -33.5060 -33.4696 -33.4696 -24.6194 -24.6194 -10.2285 -10.2285 -9.5581 -9.5581 -9.5082 -9.5082 -9.3403 -9.3403 -9.2231 -9.2231 -8.8984 -8.8984 -7.2322 -7.2322 -6.1969 -6.1969 -6.1314 -6.1314 2.0847 2.0847 2.2131 2.2131 2.5688 2.5688 2.8275 2.8275 2.8626 2.8626 3.0507 3.0507 3.3015 3.3015 3.9445 3.9445 4.1900 4.1900 4.6640 4.6640 5.4356 5.4356 5.7068 5.7068 5.8875 5.8875 5.9817 5.9817 6.0324 6.0324 6.2838 6.2838 6.5177 6.5177 6.7464 6.7464 8.2465 8.2465 8.3244 8.3244 8.5900 8.5900 9.1431 9.1431 9.5182 9.5182 9.5506 9.5506 12.2233 12.2233 12.2465 12.2465 12.7935 12.7935 13.1087 13.1087 15.1833 15.1834 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.3978 ( 10027 PWs) bands (ev): -64.1517 -64.1517 -64.1337 -64.1337 -36.7469 -36.7469 -36.6893 -36.6893 -33.6427 -33.6427 -33.5479 -33.5479 -33.5060 -33.5060 -33.4696 -33.4696 -24.6192 -24.6192 -10.2101 -10.2101 -9.6084 -9.6084 -9.5541 -9.5541 -9.2475 -9.2475 -9.1617 -9.1617 -8.9833 -8.9833 -7.2321 -7.2321 -6.1927 -6.1927 -6.1385 -6.1385 2.0990 2.0990 2.1542 2.1542 2.6673 2.6673 2.8161 2.8161 2.9306 2.9306 3.1138 3.1138 3.3554 3.3554 3.9984 3.9984 4.0927 4.0927 4.5859 4.5859 5.3348 5.3348 5.7020 5.7020 5.8080 5.8080 6.0601 6.0601 6.0750 6.0750 6.2812 6.2812 6.4423 6.4423 6.6964 6.6964 8.2170 8.2170 8.3855 8.3855 8.6232 8.6232 9.2637 9.2637 9.4380 9.4380 9.5578 9.5578 12.2143 12.2143 12.2536 12.2536 12.6888 12.6888 13.1605 13.1605 15.5385 15.5385 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 10024 PWs) bands (ev): -64.1472 -64.1472 -64.1382 -64.1382 -36.7326 -36.7326 -36.7038 -36.7038 -33.6220 -33.6220 -33.5643 -33.5643 -33.5096 -33.5096 -33.4701 -33.4701 -24.6192 -24.6192 -10.0760 -10.0760 -9.7211 -9.7211 -9.6545 -9.6545 -9.2419 -9.2419 -9.0968 -9.0968 -8.9758 -8.9758 -7.2271 -7.2271 -6.1739 -6.1739 -6.1504 -6.1504 2.0542 2.0542 2.1772 2.1772 2.4231 2.4231 2.6418 2.6418 2.9307 2.9307 3.0765 3.0765 3.6424 3.6424 4.0464 4.0464 4.5904 4.5904 4.6549 4.6549 5.0238 5.0238 5.5355 5.5355 5.6115 5.6115 5.9222 5.9222 6.2258 6.2258 6.3960 6.3960 6.5009 6.5009 6.8126 6.8126 7.8915 7.8915 8.4974 8.4974 8.7870 8.7870 9.0338 9.0338 9.4265 9.4265 9.6957 9.6957 12.1815 12.1815 12.4015 12.4015 12.7422 12.7422 13.3529 13.3529 15.2909 15.2909 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 0.0045 0.0045 0.0000 0.0000 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 = 0.1667 0.4811 0.1989 ( 10025 PWs) bands (ev): -64.1472 -64.1472 -64.1382 -64.1382 -36.7326 -36.7326 -36.7038 -36.7038 -33.6220 -33.6220 -33.5643 -33.5643 -33.5096 -33.5096 -33.4702 -33.4702 -24.6191 -24.6191 -10.0717 -10.0717 -9.7632 -9.7632 -9.5837 -9.5837 -9.2788 -9.2788 -9.1014 -9.1014 -8.9556 -8.9556 -7.2389 -7.2389 -6.1932 -6.1932 -6.1518 -6.1518 2.0485 2.0485 2.2478 2.2478 2.4348 2.4348 2.6333 2.6333 2.8939 2.8939 3.0588 3.0588 3.6901 3.6901 4.1384 4.1384 4.6018 4.6018 4.6374 4.6374 5.0224 5.0224 5.5724 5.5724 5.6445 5.6445 5.8626 5.8626 6.2941 6.2941 6.3575 6.3575 6.4634 6.4634 6.7131 6.7131 7.8764 7.8764 8.5485 8.5485 8.6587 8.6587 9.1420 9.1420 9.4768 9.4768 9.7061 9.7061 12.0854 12.0854 12.1737 12.1737 12.6351 12.6351 13.2911 13.2911 15.4053 15.4053 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.3978 ( 10026 PWs) bands (ev): -64.1472 -64.1472 -64.1382 -64.1382 -36.7326 -36.7326 -36.7038 -36.7038 -33.6220 -33.6220 -33.5643 -33.5643 -33.5097 -33.5097 -33.4702 -33.4702 -24.6189 -24.6189 -9.9993 -9.9993 -9.7705 -9.7705 -9.5523 -9.5523 -9.3335 -9.3335 -9.1589 -9.1589 -8.9949 -8.9949 -7.2132 -7.2132 -6.1841 -6.1841 -6.1221 -6.1221 2.0490 2.0490 2.1573 2.1573 2.4564 2.4564 2.6495 2.6495 2.9102 2.9102 3.0364 3.0364 3.6989 3.6989 4.0945 4.0945 4.5947 4.5947 4.6835 4.6835 5.0766 5.0766 5.5419 5.5419 5.7323 5.7323 5.9739 5.9739 6.2748 6.2748 6.3561 6.3561 6.4613 6.4613 6.6671 6.6671 7.8283 7.8283 8.5889 8.5889 8.6580 8.6580 9.2065 9.2065 9.4104 9.4104 9.7027 9.7027 11.9247 11.9247 12.2130 12.2130 12.5581 12.5581 13.2660 13.2660 15.6056 15.6056 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 10026 PWs) bands (ev): -64.1427 -64.1427 -64.1427 -64.1427 -36.7192 -36.7192 -36.7172 -36.7172 -33.6143 -33.6143 -33.5655 -33.5655 -33.5192 -33.5192 -33.4670 -33.4670 -24.6190 -24.6190 -9.8897 -9.8897 -9.8861 -9.8861 -9.7477 -9.7477 -9.1337 -9.1337 -9.1170 -9.1170 -8.9844 -8.9844 -7.2340 -7.2340 -6.1758 -6.1758 -6.1574 -6.1574 2.1053 2.1053 2.1590 2.1590 2.4512 2.4512 2.4695 2.4695 3.1035 3.1035 3.1167 3.1167 3.8161 3.8161 3.8416 3.8416 4.1979 4.1979 5.2388 5.2388 5.2497 5.2497 5.4083 5.4083 5.6125 5.6125 5.6210 5.6210 5.9872 5.9872 6.3424 6.3424 6.7899 6.7899 6.7983 6.7983 7.5820 7.5820 8.7694 8.7694 8.7817 8.7817 9.2393 9.2393 9.3616 9.3616 9.5380 9.5380 12.2033 12.2033 12.5200 12.5200 12.5233 12.5233 13.5152 13.5152 15.3910 15.3911 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.1989 ( 10044 PWs) bands (ev): -64.1427 -64.1427 -64.1427 -64.1427 -36.7193 -36.7193 -36.7173 -36.7173 -33.6143 -33.6143 -33.5655 -33.5655 -33.5193 -33.5193 -33.4671 -33.4671 -24.6190 -24.6190 -9.9221 -9.9221 -9.9165 -9.9165 -9.6550 -9.6550 -9.1382 -9.1382 -9.0646 -9.0646 -9.0455 -9.0455 -7.2490 -7.2490 -6.2001 -6.2001 -6.1618 -6.1618 2.1091 2.1091 2.2543 2.2543 2.4232 2.4232 2.4382 2.4382 3.0817 3.0817 3.1075 3.1075 3.9647 3.9647 3.9825 3.9825 4.0185 4.0185 5.2519 5.2519 5.2650 5.2650 5.3851 5.3851 5.7263 5.7263 5.7394 5.7394 6.0161 6.0161 6.4625 6.4625 6.5513 6.5513 6.5687 6.5687 7.5809 7.5809 8.7787 8.7787 8.7997 8.7997 9.2047 9.2047 9.3319 9.3319 9.7077 9.7077 11.9779 11.9779 12.3331 12.3331 12.3357 12.3357 13.4699 13.4699 15.5090 15.5269 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.3978 ( 10047 PWs) bands (ev): -64.1427 -64.1427 -64.1427 -64.1427 -36.7193 -36.7193 -36.7173 -36.7173 -33.6143 -33.6143 -33.5655 -33.5655 -33.5193 -33.5193 -33.4671 -33.4671 -24.6188 -24.6188 -9.8674 -9.8674 -9.8644 -9.8644 -9.6123 -9.6123 -9.2109 -9.2109 -9.1362 -9.1362 -9.1327 -9.1327 -7.2066 -7.2066 -6.1780 -6.1780 -6.1241 -6.1241 2.0945 2.0945 2.1564 2.1564 2.4550 2.4550 2.4751 2.4751 2.9938 2.9938 3.0121 3.0121 3.9844 3.9844 3.9863 3.9863 4.0305 4.0305 5.3271 5.3271 5.3359 5.3359 5.4975 5.4975 5.8882 5.8882 5.8987 5.8987 6.0341 6.0341 6.4017 6.4017 6.4115 6.4115 6.4820 6.4820 7.5823 7.5823 8.8167 8.8167 8.8330 8.8330 9.1171 9.1171 9.2424 9.2424 9.7822 9.7822 11.8489 11.8489 12.2953 12.2953 12.3046 12.3046 13.4468 13.4468 15.6499 15.6502 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.2887 0.1989 ( 10022 PWs) bands (ev): -64.1517 -64.1517 -64.1337 -64.1337 -36.7469 -36.7469 -36.6892 -36.6892 -33.6427 -33.6427 -33.5479 -33.5479 -33.5060 -33.5060 -33.4696 -33.4696 -24.6194 -24.6194 -10.2003 -10.2003 -9.6172 -9.6172 -9.5257 -9.5257 -9.2623 -9.2623 -9.1392 -9.1392 -9.0525 -9.0525 -7.2068 -7.2068 -6.1718 -6.1718 -6.1195 -6.1195 2.1018 2.1018 2.1433 2.1433 2.5165 2.5165 2.6619 2.6619 2.8975 2.8975 3.2219 3.2219 3.4213 3.4213 3.9622 3.9622 4.0094 4.0094 4.6367 4.6367 5.2457 5.2457 5.6972 5.6972 5.9823 5.9823 6.0857 6.0857 6.1847 6.1847 6.4028 6.4028 6.4711 6.4711 6.6682 6.6682 8.1197 8.1197 8.3982 8.3982 8.7156 8.7156 9.1112 9.1112 9.4140 9.4140 9.5480 9.5480 12.2164 12.2164 12.4631 12.4631 12.7349 12.7349 13.2734 13.2734 15.1735 15.1735 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.2887 0.3978 ( 10027 PWs) bands (ev): -64.1517 -64.1517 -64.1337 -64.1337 -36.7469 -36.7469 -36.6893 -36.6893 -33.6427 -33.6427 -33.5479 -33.5479 -33.5060 -33.5060 -33.4696 -33.4696 -24.6192 -24.6192 -10.1944 -10.1944 -9.6140 -9.6140 -9.5730 -9.5730 -9.1845 -9.1845 -9.1331 -9.1331 -9.0904 -9.0904 -7.2173 -7.2173 -6.1781 -6.1781 -6.1304 -6.1304 2.0988 2.0988 2.1310 2.1310 2.6264 2.6264 2.7137 2.7137 2.9494 2.9494 3.2375 3.2375 3.4268 3.4268 3.9301 3.9301 4.0403 4.0403 4.5669 4.5669 5.2378 5.2378 5.6948 5.6948 5.8610 5.8610 6.1323 6.1323 6.2536 6.2536 6.3303 6.3303 6.3753 6.3753 6.6048 6.6048 8.1477 8.1477 8.4354 8.4354 8.6975 8.6975 9.2504 9.2504 9.3657 9.3657 9.5600 9.5600 12.1982 12.1982 12.3718 12.3718 12.6545 12.6545 13.2856 13.2856 15.5337 15.5337 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 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.4811 0.1989 ( 10025 PWs) bands (ev): -64.1472 -64.1472 -64.1382 -64.1382 -36.7326 -36.7326 -36.7038 -36.7038 -33.6220 -33.6220 -33.5643 -33.5643 -33.5096 -33.5096 -33.4702 -33.4702 -24.6190 -24.6190 -10.0081 -10.0081 -9.7280 -9.7280 -9.6343 -9.6343 -9.2950 -9.2950 -9.1391 -9.1391 -9.0235 -9.0235 -7.1935 -7.1935 -6.1517 -6.1517 -6.1221 -6.1221 2.0343 2.0343 2.0914 2.0914 2.4517 2.4517 2.6224 2.6224 2.9691 2.9691 3.0904 3.0904 3.5850 3.5850 3.9563 3.9563 4.6314 4.6314 4.6578 4.6578 5.0633 5.0633 5.5197 5.5197 5.6710 5.6710 6.1001 6.1001 6.2491 6.2491 6.3022 6.3022 6.5724 6.5724 6.7552 6.7552 7.8375 7.8375 8.5582 8.5582 8.8129 8.8129 9.0588 9.0588 9.4013 9.4013 9.6107 9.6107 12.1822 12.1822 12.4800 12.4800 12.7182 12.7182 13.3715 13.3715 15.4018 15.4018 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.3978 ( 10026 PWs) bands (ev): -64.1472 -64.1472 -64.1382 -64.1382 -36.7326 -36.7326 -36.7038 -36.7038 -33.6220 -33.6220 -33.5643 -33.5643 -33.5097 -33.5097 -33.4702 -33.4702 -24.6189 -24.6189 -9.9511 -9.9511 -9.7338 -9.7338 -9.6292 -9.6292 -9.2721 -9.2721 -9.2336 -9.2336 -9.0350 -9.0350 -7.1843 -7.1843 -6.1542 -6.1542 -6.1090 -6.1090 2.0253 2.0253 2.0859 2.0859 2.4609 2.4609 2.6287 2.6287 2.9723 2.9723 3.0674 3.0674 3.6194 3.6194 3.9729 3.9729 4.6133 4.6133 4.6990 4.6990 5.0911 5.0911 5.5337 5.5337 5.7553 5.7553 6.1055 6.1055 6.2638 6.2638 6.3416 6.3416 6.5301 6.5301 6.6446 6.6446 7.8007 7.8007 8.6439 8.6439 8.7170 8.7170 9.1691 9.1691 9.3668 9.3668 9.6222 9.6222 11.9930 11.9930 12.3791 12.3791 12.6115 12.6115 13.3173 13.3173 15.6220 15.6220 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 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.5774 0.1989 ( 10044 PWs) bands (ev): -64.1427 -64.1427 -64.1427 -64.1427 -36.7193 -36.7193 -36.7173 -36.7173 -33.6143 -33.6143 -33.5655 -33.5655 -33.5193 -33.5193 -33.4671 -33.4671 -24.6189 -24.6189 -9.8077 -9.8077 -9.7895 -9.7895 -9.7697 -9.7697 -9.2747 -9.2747 -9.2330 -9.2330 -8.9740 -8.9740 -7.1837 -7.1837 -6.1465 -6.1465 -6.1101 -6.1101 1.9858 1.9858 2.1259 2.1259 2.5079 2.5079 2.5299 2.5299 3.0316 3.0316 3.0344 3.0344 3.7058 3.7058 3.7320 3.7320 4.3327 4.3327 5.2883 5.2883 5.2953 5.2953 5.5577 5.5577 5.7062 5.7062 5.7122 5.7122 5.9878 5.9878 6.2667 6.2667 6.7829 6.7829 6.7863 6.7863 7.5842 7.5842 8.8272 8.8272 8.8350 8.8350 9.1600 9.1600 9.2820 9.2820 9.5045 9.5045 12.2160 12.2160 12.6073 12.6073 12.6075 12.6075 13.5202 13.5202 15.4648 15.4649 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.5774 0.3978 ( 10047 PWs) bands (ev): -64.1427 -64.1427 -64.1427 -64.1427 -36.7193 -36.7193 -36.7173 -36.7173 -33.6144 -33.6144 -33.5655 -33.5655 -33.5193 -33.5193 -33.4671 -33.4671 -24.6188 -24.6188 -9.7872 -9.7872 -9.7703 -9.7703 -9.7077 -9.7077 -9.2821 -9.2821 -9.2499 -9.2499 -9.0925 -9.0925 -7.1646 -7.1646 -6.1227 -6.1227 -6.1159 -6.1159 1.9820 1.9820 2.1152 2.1152 2.5101 2.5101 2.5351 2.5351 2.9629 2.9629 2.9629 2.9629 3.8119 3.8119 3.8443 3.8443 4.2225 4.2225 5.3360 5.3360 5.3431 5.3431 5.5656 5.5656 5.8674 5.8674 5.8719 5.8719 6.0165 6.0165 6.3922 6.3922 6.5631 6.5631 6.5687 6.5687 7.5843 7.5843 8.8791 8.8791 8.9066 8.9066 9.0395 9.0395 9.1810 9.1810 9.6490 9.6490 11.9957 11.9957 12.4579 12.4579 12.4662 12.4662 13.4778 13.4778 15.7253 15.7253 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 0.9974 0.9974 0.9810 0.9810 0.0029 0.0029 0.0000 0.0000 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 8.9603 ev ! total energy = -641.41264502 Ry Harris-Foulkes estimate = -641.41264502 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.07098273 Ry hartree contribution = 212.06237232 Ry xc contribution = -103.01626243 Ry ewald contribution = -397.38774220 Ry smearing contrib. (-TS) = -0.00002997 Ry convergence has been achieved in 11 iterations Writing output data file SrxRuO3x2.save init_run : 3.08s CPU 3.18s WALL ( 1 calls) electrons : 115.01s CPU 116.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.82s CPU 2.86s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 100.98s CPU 101.97s WALL ( 11 calls) sum_band : 13.25s CPU 13.38s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.68s CPU 0.70s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.35s WALL ( 621 calls) cegterg : 97.36s CPU 98.19s WALL ( 297 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.61s WALL ( 297 calls) addusdens : 0.40s CPU 0.41s WALL ( 11 calls) Called by *egterg: h_psi : 62.11s CPU 62.71s WALL ( 1389 calls) s_psi : 2.93s CPU 2.94s WALL ( 1389 calls) g_psi : 0.18s CPU 0.17s WALL ( 1065 calls) cdiaghg : 20.33s CPU 20.56s WALL ( 1362 calls) cegterg:over : 4.75s CPU 4.77s WALL ( 1065 calls) cegterg:upda : 4.19s CPU 4.21s WALL ( 1065 calls) cegterg:last : 1.36s CPU 1.39s WALL ( 297 calls) cdiaghg:chol : 1.20s CPU 1.22s WALL ( 1362 calls) cdiaghg:inve : 0.87s CPU 0.89s WALL ( 1362 calls) cdiaghg:para : 1.63s CPU 1.59s WALL ( 2724 calls) Called by h_psi: h_psi:vloc : 53.91s CPU 54.49s WALL ( 1389 calls) h_psi:vnl : 7.96s CPU 7.95s WALL ( 1389 calls) add_vuspsi : 4.03s CPU 3.98s WALL ( 1389 calls) General routines calbec : 5.33s CPU 5.37s WALL ( 1686 calls) fft : 0.11s CPU 0.12s WALL ( 356 calls) ffts : 0.05s CPU 0.03s WALL ( 92 calls) fftw : 60.37s CPU 61.06s WALL ( 363276 calls) interpolate : 0.07s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 19.48s CPU 19.61s WALL ( 363724 calls) PWSCF : 2m 3.10s CPU 2m 6.11s WALL This run was terminated on: 21: 1:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=