Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53: 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), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 48 27 7 2600 1129 165 Max 49 28 9 2604 1156 172 Sum 3477 1999 557 187325 82715 12121 bravais-lattice index = 14 lattice parameter (alat) = 10.5159 a.u. unit-cell volume = 1901.3824 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 10.515947 celldm(2)= 1.215300 celldm(3)= 1.345367 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 1.215300 0.000000 ) a(3) = ( 0.000000 0.000000 1.345367 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.822842 -0.000000 ) b(3) = ( 0.000000 0.000000 0.743291 ) 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 0.2477638), wk = 0.0555556 k( 3) = ( 0.0000000 0.2742808 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2742808 0.2477638), wk = 0.0555556 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2477638), wk = 0.1111111 k( 7) = ( 0.2500000 0.2742808 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2742808 0.2477638), wk = 0.1111111 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2477638), wk = 0.0555556 k( 11) = ( -0.5000000 0.2742808 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2742808 0.2477638), wk = 0.0555556 k( 13) = ( 0.0000000 0.2742808 -0.2477638), wk = 0.0555556 k( 14) = ( -0.2500000 0.2742808 -0.2477638), wk = 0.1111111 k( 15) = ( 0.5000000 0.2742808 -0.2477638), 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: 187325 G-vectors FFT dimensions: ( 64, 75, 81) Smooth grid: 82715 G-vectors FFT dimensions: ( 45, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 294, 154) NL pseudopotentials 0.81 Mb ( 147, 360) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 2602) G-vector shells 0.01 Mb ( 1325) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.76 Mb ( 294, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 127.92463, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 56.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.3 total cpu time spent up to now is 25.6 secs total energy = -703.81565311 Ry Harris-Foulkes estimate = -706.20411477 Ry estimated scf accuracy < 3.26201551 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 3.4 total cpu time spent up to now is 39.5 secs total energy = -704.62013808 Ry Harris-Foulkes estimate = -706.71613011 Ry estimated scf accuracy < 4.56266494 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 3.1 total cpu time spent up to now is 49.7 secs total energy = -705.38505081 Ry Harris-Foulkes estimate = -705.41859132 Ry estimated scf accuracy < 0.07110288 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 10.7 total cpu time spent up to now is 74.8 secs total energy = -705.48718102 Ry Harris-Foulkes estimate = -705.49706444 Ry estimated scf accuracy < 0.02645897 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.5 total cpu time spent up to now is 82.7 secs total energy = -705.48607287 Ry Harris-Foulkes estimate = -705.48866209 Ry estimated scf accuracy < 0.00711372 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 6.6 total cpu time spent up to now is 100.7 secs total energy = -705.48891357 Ry Harris-Foulkes estimate = -705.48909592 Ry estimated scf accuracy < 0.00054971 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 2.1 total cpu time spent up to now is 109.1 secs total energy = -705.48891069 Ry Harris-Foulkes estimate = -705.48897596 Ry estimated scf accuracy < 0.00013292 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 4.0 total cpu time spent up to now is 122.9 secs total energy = -705.48896315 Ry Harris-Foulkes estimate = -705.48902289 Ry estimated scf accuracy < 0.00013955 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 1.1 total cpu time spent up to now is 130.5 secs total energy = -705.48895915 Ry Harris-Foulkes estimate = -705.48897081 Ry estimated scf accuracy < 0.00003226 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-08, avg # of iterations = 3.0 total cpu time spent up to now is 142.4 secs total energy = -705.48897391 Ry Harris-Foulkes estimate = -705.48897436 Ry estimated scf accuracy < 0.00000119 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-10, avg # of iterations = 3.9 total cpu time spent up to now is 154.0 secs total energy = -705.48897417 Ry Harris-Foulkes estimate = -705.48897428 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-10, avg # of iterations = 3.3 total cpu time spent up to now is 164.5 secs total energy = -705.48897422 Ry Harris-Foulkes estimate = -705.48897422 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-12, avg # of iterations = 4.0 total cpu time spent up to now is 177.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10311 PWs) bands (ev): -24.8386 -24.8386 -24.8042 -24.8042 -24.7965 -24.7965 -24.7772 -24.7772 -23.2223 -23.2223 -23.2021 -23.2021 -23.1961 -23.1961 -23.1959 -23.1959 -17.6174 -17.6174 -17.5889 -17.5889 -17.5702 -17.5702 -17.5247 -17.5247 -17.3783 -17.3783 -17.3341 -17.3341 -17.3170 -17.3170 -17.2916 -17.2916 -8.6503 -8.6503 -8.6360 -8.6360 -8.5512 -8.5512 -8.4565 -8.4565 -8.4100 -8.4100 -8.3408 -8.3408 -8.3405 -8.3405 -8.3251 -8.3251 -8.2097 -8.2097 -8.1892 -8.1892 -8.1574 -8.1574 -8.1490 -8.1490 -6.5275 -6.5275 -6.2187 -6.2187 -6.1680 -6.1680 -6.1278 -6.1278 -5.2076 -5.2076 -5.1230 -5.1230 -5.0018 -5.0018 -4.8627 -4.8627 -4.3822 -4.3822 -4.2483 -4.2483 -4.2145 -4.2145 -4.1857 -4.1857 -4.1596 -4.1596 -4.1078 -4.1078 -4.0744 -4.0744 -4.0017 -4.0017 0.4636 0.4636 0.6021 0.6021 0.7730 0.7730 0.8694 0.8694 0.8965 0.8965 0.9027 0.9027 0.9381 0.9381 0.9484 0.9484 1.0015 1.0015 1.0389 1.0389 1.0474 1.0474 1.1972 1.1972 1.3339 1.3339 1.3745 1.3745 1.4856 1.4856 1.5533 1.5533 2.7686 2.7686 2.8788 2.8788 2.9026 2.9026 2.9363 2.9363 6.5370 6.5370 6.5518 6.5518 6.7053 6.7053 6.8436 6.8436 8.6712 8.6712 10.8918 10.8918 11.1603 11.1603 11.2087 11.2087 11.3152 11.3152 11.5147 11.5147 11.5198 11.5198 11.9539 11.9540 12.0021 12.0022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2478 ( 10357 PWs) bands (ev): -24.8301 -24.8301 -24.8128 -24.8128 -24.7917 -24.7917 -24.7820 -24.7820 -23.2180 -23.2180 -23.2068 -23.2068 -23.1984 -23.1984 -23.1933 -23.1933 -17.6060 -17.6060 -17.5823 -17.5823 -17.5725 -17.5725 -17.5404 -17.5404 -17.3698 -17.3698 -17.3498 -17.3498 -17.3060 -17.3060 -17.2954 -17.2954 -8.6105 -8.6105 -8.5893 -8.5893 -8.5632 -8.5632 -8.4857 -8.4857 -8.3742 -8.3742 -8.3416 -8.3416 -8.3266 -8.3266 -8.3170 -8.3170 -8.2416 -8.2416 -8.2164 -8.2164 -8.1909 -8.1909 -8.1778 -8.1778 -6.4511 -6.4511 -6.3018 -6.3018 -6.1497 -6.1497 -6.1266 -6.1266 -5.2194 -5.2194 -5.1135 -5.1135 -5.0018 -5.0018 -4.8742 -4.8742 -4.3210 -4.3210 -4.2451 -4.2451 -4.2011 -4.2011 -4.1884 -4.1884 -4.1738 -4.1738 -4.1577 -4.1577 -4.0559 -4.0559 -4.0196 -4.0196 0.5080 0.5080 0.5925 0.5925 0.7763 0.7763 0.8324 0.8324 0.8533 0.8533 0.8652 0.8652 0.9374 0.9374 0.9607 0.9607 1.0565 1.0565 1.0594 1.0594 1.1562 1.1562 1.2244 1.2244 1.2911 1.2911 1.3087 1.3087 1.4898 1.4898 1.5201 1.5201 2.7862 2.7862 2.8354 2.8354 2.9202 2.9202 2.9438 2.9438 6.5491 6.5491 6.5523 6.5523 6.7032 6.7032 6.7467 6.7467 9.2097 9.2097 10.3539 10.3539 10.9980 10.9980 11.3710 11.3710 11.4527 11.4527 11.4552 11.4552 11.6233 11.6233 11.8416 11.8417 12.0014 12.0016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743-0.0000 ( 10394 PWs) bands (ev): -24.8289 -24.8289 -24.8112 -24.8112 -24.7920 -24.7920 -24.7819 -24.7819 -23.2224 -23.2224 -23.2150 -23.2150 -23.1936 -23.1936 -23.1910 -23.1910 -17.6059 -17.6059 -17.5920 -17.5920 -17.5587 -17.5587 -17.5357 -17.5357 -17.3675 -17.3675 -17.3454 -17.3454 -17.3105 -17.3105 -17.2977 -17.2977 -8.6334 -8.6334 -8.6238 -8.6238 -8.5598 -8.5598 -8.5150 -8.5150 -8.3794 -8.3794 -8.3587 -8.3587 -8.3450 -8.3450 -8.3309 -8.3309 -8.2198 -8.2198 -8.2027 -8.2027 -8.1583 -8.1583 -8.1518 -8.1518 -6.4308 -6.4308 -6.2425 -6.2425 -6.1559 -6.1559 -6.1229 -6.1229 -5.2717 -5.2717 -5.1890 -5.1890 -4.9424 -4.9424 -4.8690 -4.8690 -4.3120 -4.3120 -4.2294 -4.2294 -4.2019 -4.2019 -4.1790 -4.1790 -4.1322 -4.1322 -4.1193 -4.1193 -4.1082 -4.1082 -4.0414 -4.0414 0.5135 0.5135 0.7118 0.7118 0.7170 0.7170 0.7896 0.7896 0.8415 0.8415 0.8954 0.8954 0.9319 0.9319 0.9447 0.9447 1.0072 1.0072 1.0630 1.0630 1.0757 1.0757 1.1375 1.1375 1.3928 1.3928 1.3935 1.3935 1.4969 1.4969 1.5299 1.5299 2.7661 2.7661 2.8367 2.8367 2.8947 2.8947 2.9228 2.9228 6.5198 6.5198 6.5341 6.5341 6.7346 6.7346 6.8135 6.8135 9.2719 9.2719 10.4262 10.4262 11.0463 11.0463 11.1430 11.1430 11.5492 11.5493 11.6066 11.6066 11.6750 11.6750 11.9462 11.9796 11.9797 12.0885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743 0.2478 ( 10363 PWs) bands (ev): -24.8220 -24.8220 -24.8114 -24.8114 -24.7937 -24.7937 -24.7869 -24.7869 -23.2190 -23.2190 -23.2145 -23.2145 -23.1956 -23.1956 -23.1931 -23.1931 -17.5943 -17.5943 -17.5781 -17.5781 -17.5703 -17.5703 -17.5495 -17.5495 -17.3620 -17.3620 -17.3509 -17.3509 -17.3073 -17.3073 -17.3009 -17.3009 -8.6074 -8.6074 -8.5905 -8.5905 -8.5614 -8.5614 -8.5211 -8.5211 -8.3650 -8.3650 -8.3476 -8.3476 -8.3382 -8.3382 -8.3171 -8.3171 -8.2549 -8.2549 -8.2315 -8.2315 -8.1839 -8.1839 -8.1774 -8.1774 -6.3663 -6.3663 -6.2382 -6.2382 -6.2024 -6.2024 -6.1411 -6.1411 -5.2223 -5.2223 -5.1199 -5.1199 -5.0160 -5.0160 -4.9165 -4.9165 -4.2933 -4.2933 -4.2515 -4.2515 -4.1797 -4.1797 -4.1644 -4.1644 -4.1453 -4.1453 -4.1348 -4.1348 -4.0907 -4.0907 -4.0577 -4.0577 0.5675 0.5675 0.6748 0.6748 0.7539 0.7539 0.7992 0.7992 0.8124 0.8124 0.8344 0.8344 0.9343 0.9343 0.9544 0.9544 1.0599 1.0599 1.0732 1.0732 1.1078 1.1078 1.1501 1.1501 1.3513 1.3513 1.3606 1.3606 1.4957 1.4957 1.5106 1.5106 2.7958 2.7958 2.8569 2.8569 2.8661 2.8661 2.9126 2.9126 6.5151 6.5151 6.5279 6.5279 6.7436 6.7436 6.7803 6.7803 9.6918 9.6918 10.4779 10.4779 10.9305 10.9305 11.1000 11.1000 11.4615 11.4615 11.6529 11.6529 11.6659 11.6660 11.8689 11.8689 11.8771 11.8771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10343 PWs) bands (ev): -24.8294 -24.8294 -24.7996 -24.7996 -24.7991 -24.7991 -24.7799 -24.7799 -23.2240 -23.2240 -23.2098 -23.2098 -23.1965 -23.1965 -23.1964 -23.1964 -17.6149 -17.6149 -17.5943 -17.5943 -17.5629 -17.5629 -17.5304 -17.5304 -17.3662 -17.3662 -17.3394 -17.3394 -17.3268 -17.3268 -17.3053 -17.3053 -8.6267 -8.6267 -8.6154 -8.6154 -8.5545 -8.5545 -8.5032 -8.5032 -8.4011 -8.4011 -8.3857 -8.3857 -8.2979 -8.2979 -8.2643 -8.2643 -8.2231 -8.2231 -8.2033 -8.2033 -8.1631 -8.1631 -8.1451 -8.1451 -6.3536 -6.3536 -6.1781 -6.1781 -6.1288 -6.1288 -6.0969 -6.0969 -5.2320 -5.2320 -5.1642 -5.1642 -4.9815 -4.9815 -4.8858 -4.8858 -4.3595 -4.3595 -4.2796 -4.2796 -4.2392 -4.2392 -4.2047 -4.2047 -4.1673 -4.1673 -4.1001 -4.1001 -4.0708 -4.0708 -4.0381 -4.0381 0.4492 0.4492 0.5023 0.5023 0.6948 0.6948 0.7074 0.7074 0.8616 0.8616 0.8734 0.8734 0.9075 0.9075 1.0143 1.0143 1.0200 1.0200 1.1046 1.1046 1.1512 1.1512 1.1694 1.1694 1.3133 1.3133 1.3239 1.3239 1.4218 1.4218 1.4660 1.4660 2.6993 2.6993 2.8010 2.8010 2.8166 2.8166 2.8569 2.8569 6.6177 6.6177 6.6187 6.6187 6.7105 6.7105 6.8320 6.8320 9.1376 9.1376 10.9234 10.9234 11.2198 11.2198 11.3113 11.3113 11.4373 11.4373 11.4400 11.4400 11.8262 11.8262 11.8286 11.8286 11.8588 11.8588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2478 ( 10341 PWs) bands (ev): -24.8219 -24.8219 -24.8067 -24.8067 -24.7947 -24.7947 -24.7849 -24.7849 -23.2187 -23.2187 -23.2063 -23.2063 -23.2049 -23.2049 -23.1968 -23.1968 -17.6022 -17.6022 -17.5781 -17.5781 -17.5762 -17.5762 -17.5462 -17.5462 -17.3613 -17.3613 -17.3493 -17.3493 -17.3181 -17.3181 -17.3089 -17.3089 -8.6022 -8.6022 -8.5835 -8.5835 -8.5573 -8.5573 -8.5123 -8.5123 -8.3821 -8.3821 -8.3579 -8.3579 -8.3074 -8.3074 -8.2669 -8.2669 -8.2356 -8.2356 -8.2237 -8.2237 -8.1904 -8.1904 -8.1737 -8.1737 -6.3151 -6.3151 -6.2316 -6.2316 -6.1120 -6.1120 -6.0991 -6.0991 -5.2131 -5.2131 -5.0893 -5.0893 -5.0556 -5.0556 -4.9166 -4.9166 -4.3116 -4.3116 -4.2790 -4.2790 -4.2279 -4.2279 -4.1981 -4.1981 -4.1686 -4.1686 -4.1436 -4.1436 -4.0669 -4.0669 -4.0528 -4.0528 0.4934 0.4934 0.5152 0.5152 0.7306 0.7306 0.7378 0.7378 0.7911 0.7911 0.8083 0.8083 0.9088 0.9088 0.9470 0.9470 1.0977 1.0977 1.1527 1.1527 1.1708 1.1708 1.2051 1.2051 1.2709 1.2709 1.3107 1.3107 1.4221 1.4221 1.4277 1.4277 2.7213 2.7213 2.7757 2.7757 2.8224 2.8224 2.8554 2.8554 6.6224 6.6224 6.6259 6.6259 6.7178 6.7178 6.7690 6.7690 9.5923 9.5923 10.6170 10.6170 11.1841 11.1841 11.3096 11.3096 11.4720 11.4720 11.6112 11.6112 11.6157 11.6157 11.7494 11.7494 11.8075 11.8075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743-0.0000 ( 10350 PWs) bands (ev): -24.8220 -24.8220 -24.8084 -24.8084 -24.7916 -24.7916 -24.7834 -24.7834 -23.2247 -23.2247 -23.2191 -23.2191 -23.1950 -23.1950 -23.1936 -23.1936 -17.6057 -17.6057 -17.5956 -17.5956 -17.5553 -17.5553 -17.5389 -17.5389 -17.3589 -17.3589 -17.3453 -17.3453 -17.3210 -17.3210 -17.3104 -17.3104 -8.6246 -8.6246 -8.6023 -8.6023 -8.5762 -8.5762 -8.5415 -8.5415 -8.4037 -8.4037 -8.3758 -8.3758 -8.3041 -8.3041 -8.2839 -8.2839 -8.2111 -8.2111 -8.2001 -8.2001 -8.1637 -8.1637 -8.1492 -8.1492 -6.2788 -6.2788 -6.1462 -6.1462 -6.1370 -6.1370 -6.1232 -6.1232 -5.2661 -5.2661 -5.1922 -5.1922 -4.9663 -4.9663 -4.9083 -4.9083 -4.2962 -4.2962 -4.2411 -4.2411 -4.2380 -4.2380 -4.1992 -4.1992 -4.1456 -4.1456 -4.1143 -4.1143 -4.0939 -4.0939 -4.0757 -4.0757 0.4323 0.4323 0.5727 0.5727 0.6380 0.6380 0.6952 0.6952 0.8181 0.8181 0.9086 0.9086 0.9382 0.9382 0.9689 0.9689 1.0403 1.0403 1.0807 1.0807 1.1476 1.1476 1.1504 1.1504 1.3556 1.3556 1.3677 1.3677 1.4204 1.4204 1.4395 1.4395 2.6988 2.6988 2.7530 2.7530 2.8363 2.8363 2.8573 2.8573 6.5948 6.5948 6.6038 6.6038 6.7458 6.7458 6.8072 6.8072 9.6568 9.6568 10.6905 10.6905 11.0989 11.0989 11.1907 11.1907 11.6052 11.6052 11.6091 11.6091 11.7360 11.7360 11.7999 11.7999 12.0083 12.0083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743 0.2478 ( 10353 PWs) bands (ev): -24.8157 -24.8157 -24.8068 -24.8068 -24.7946 -24.7946 -24.7883 -24.7883 -23.2196 -23.2196 -23.2154 -23.2154 -23.2001 -23.2001 -23.1975 -23.1975 -17.5933 -17.5933 -17.5814 -17.5814 -17.5680 -17.5680 -17.5529 -17.5529 -17.3558 -17.3558 -17.3491 -17.3491 -17.3180 -17.3180 -17.3127 -17.3127 -8.6084 -8.6084 -8.5970 -8.5970 -8.5638 -8.5638 -8.5400 -8.5400 -8.3841 -8.3841 -8.3609 -8.3609 -8.3028 -8.3028 -8.2838 -8.2838 -8.2299 -8.2299 -8.2207 -8.2207 -8.1808 -8.1808 -8.1736 -8.1736 -6.2491 -6.2491 -6.1843 -6.1843 -6.1321 -6.1321 -6.1169 -6.1169 -5.2126 -5.2126 -5.1246 -5.1246 -5.0442 -5.0442 -4.9593 -4.9593 -4.2834 -4.2834 -4.2594 -4.2594 -4.2028 -4.2028 -4.1788 -4.1788 -4.1551 -4.1551 -4.1368 -4.1368 -4.0978 -4.0978 -4.0883 -4.0883 0.4959 0.4959 0.5978 0.5978 0.6419 0.6419 0.7141 0.7141 0.7951 0.7951 0.8653 0.8653 0.8813 0.8813 0.9189 0.9189 1.0925 1.0925 1.1316 1.1316 1.1773 1.1773 1.1825 1.1825 1.3124 1.3124 1.3249 1.3249 1.4166 1.4166 1.4273 1.4273 2.7322 2.7322 2.7853 2.7853 2.7990 2.7990 2.8404 2.8404 6.5968 6.5968 6.6063 6.6063 6.7509 6.7509 6.7783 6.7783 10.0359 10.0359 10.7672 10.7672 11.1317 11.1317 11.2898 11.2898 11.3504 11.3504 11.5295 11.5295 11.8011 11.8011 11.8702 11.8702 11.9523 11.9523 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 10338 PWs) bands (ev): -24.8114 -24.8114 -24.8114 -24.8114 -24.7883 -24.7883 -24.7883 -24.7883 -23.2216 -23.2216 -23.2216 -23.2216 -23.1969 -23.1969 -23.1969 -23.1969 -17.6060 -17.6060 -17.6060 -17.6060 -17.5457 -17.5457 -17.5457 -17.5457 -17.3407 -17.3407 -17.3407 -17.3407 -17.3368 -17.3368 -17.3368 -17.3368 -8.6138 -8.6138 -8.6138 -8.6138 -8.5394 -8.5394 -8.5394 -8.5394 -8.3898 -8.3898 -8.3898 -8.3898 -8.2441 -8.2441 -8.2441 -8.2441 -8.2291 -8.2291 -8.2291 -8.2291 -8.1539 -8.1539 -8.1539 -8.1539 -6.1343 -6.1343 -6.1343 -6.1343 -6.1043 -6.1043 -6.1043 -6.1043 -5.2305 -5.2305 -5.2305 -5.2305 -4.9341 -4.9341 -4.9341 -4.9341 -4.2940 -4.2940 -4.2940 -4.2940 -4.2771 -4.2771 -4.2771 -4.2771 -4.1207 -4.1207 -4.1207 -4.1207 -4.0827 -4.0827 -4.0827 -4.0827 0.4037 0.4037 0.4037 0.4037 0.5767 0.5767 0.5767 0.5767 0.9114 0.9114 0.9114 0.9114 0.9437 0.9437 0.9437 0.9437 1.0825 1.0825 1.0825 1.0825 1.1751 1.1751 1.1751 1.1751 1.3133 1.3133 1.3133 1.3133 1.3664 1.3664 1.3664 1.3664 2.6682 2.6682 2.6682 2.6682 2.7673 2.7673 2.7673 2.7673 6.6962 6.6962 6.6962 6.6962 6.7590 6.7590 6.7590 6.7590 10.1491 10.1491 10.1491 10.1491 11.3452 11.3452 11.3452 11.3452 11.4753 11.4753 11.4753 11.4753 12.0322 12.0322 12.0404 12.0405 12.0406 12.0406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2478 ( 10320 PWs) bands (ev): -24.8057 -24.8057 -24.8057 -24.8057 -24.7941 -24.7941 -24.7941 -24.7941 -23.2155 -23.2155 -23.2155 -23.2155 -23.2031 -23.2031 -23.2031 -23.2031 -17.5910 -17.5910 -17.5910 -17.5910 -17.5608 -17.5608 -17.5608 -17.5608 -17.3396 -17.3396 -17.3396 -17.3396 -17.3377 -17.3377 -17.3377 -17.3377 -8.5871 -8.5871 -8.5871 -8.5871 -8.5448 -8.5448 -8.5448 -8.5448 -8.3605 -8.3605 -8.3605 -8.3605 -8.2813 -8.2813 -8.2813 -8.2813 -8.2177 -8.2177 -8.2177 -8.2177 -8.1834 -8.1834 -8.1834 -8.1834 -6.1272 -6.1272 -6.1272 -6.1272 -6.1120 -6.1120 -6.1120 -6.1120 -5.1596 -5.1596 -5.1596 -5.1596 -5.0130 -5.0130 -5.0130 -5.0130 -4.2693 -4.2693 -4.2693 -4.2693 -4.2661 -4.2661 -4.2661 -4.2661 -4.1295 -4.1295 -4.1295 -4.1295 -4.1036 -4.1036 -4.1036 -4.1036 0.4717 0.4717 0.4717 0.4717 0.5636 0.5636 0.5636 0.5636 0.8603 0.8603 0.8603 0.8603 0.8843 0.8843 0.8843 0.8843 1.1472 1.1472 1.1472 1.1472 1.2242 1.2242 1.2242 1.2242 1.3126 1.3126 1.3126 1.3126 1.3159 1.3159 1.3159 1.3159 2.6933 2.6933 2.6933 2.6933 2.7431 2.7431 2.7431 2.7431 6.7096 6.7096 6.7096 6.7096 6.7410 6.7410 6.7410 6.7410 10.4526 10.4526 10.4526 10.4526 11.1532 11.1532 11.1532 11.1532 11.5711 11.5711 11.5711 11.5711 11.7242 11.7242 11.7242 11.7242 11.9644 11.9644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743 0.0000 ( 10338 PWs) bands (ev): -24.8103 -24.8103 -24.8103 -24.8103 -24.7881 -24.7881 -24.7881 -24.7881 -23.2254 -23.2254 -23.2254 -23.2254 -23.1960 -23.1960 -23.1960 -23.1960 -17.6023 -17.6023 -17.6023 -17.6023 -17.5468 -17.5468 -17.5468 -17.5468 -17.3395 -17.3395 -17.3395 -17.3395 -17.3359 -17.3359 -17.3358 -17.3358 -8.6304 -8.6304 -8.6015 -8.6015 -8.5761 -8.5761 -8.5604 -8.5604 -8.3916 -8.3916 -8.3670 -8.3670 -8.2857 -8.2857 -8.2827 -8.2827 -8.1888 -8.1888 -8.1864 -8.1864 -8.1598 -8.1598 -8.1549 -8.1549 -6.1350 -6.1350 -6.1347 -6.1347 -6.0743 -6.0743 -6.0722 -6.0722 -5.2269 -5.2269 -5.2258 -5.2258 -4.9725 -4.9725 -4.9717 -4.9717 -4.2575 -4.2575 -4.2560 -4.2560 -4.2508 -4.2508 -4.2504 -4.2504 -4.1423 -4.1423 -4.1422 -4.1422 -4.0944 -4.0944 -4.0942 -4.0942 0.3657 0.3657 0.3660 0.3660 0.5859 0.5859 0.5870 0.5870 0.8734 0.8734 0.8746 0.8746 0.9984 0.9984 0.9998 0.9998 1.0721 1.0721 1.0727 1.0727 1.2135 1.2135 1.2142 1.2142 1.2935 1.2935 1.2935 1.2935 1.3504 1.3504 1.3515 1.3515 2.6544 2.6544 2.6549 2.6549 2.7864 2.7864 2.7869 2.7869 6.6959 6.6959 6.6960 6.6960 6.7464 6.7464 6.7465 6.7465 10.4946 10.4946 10.4949 10.4949 11.1387 11.1387 11.1387 11.1387 11.6632 11.6632 11.6633 11.6633 11.7068 11.7068 11.7069 11.7069 12.0232 12.0241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743 0.2478 ( 10328 PWs) bands (ev): -24.8047 -24.8047 -24.8047 -24.8047 -24.7936 -24.7936 -24.7936 -24.7936 -23.2181 -23.2181 -23.2181 -23.2181 -23.2034 -23.2034 -23.2034 -23.2034 -17.5885 -17.5885 -17.5885 -17.5885 -17.5607 -17.5607 -17.5607 -17.5607 -17.3385 -17.3385 -17.3385 -17.3385 -17.3367 -17.3367 -17.3367 -17.3367 -8.6085 -8.6085 -8.5982 -8.5982 -8.5677 -8.5677 -8.5639 -8.5639 -8.3695 -8.3695 -8.3495 -8.3495 -8.2920 -8.2920 -8.2896 -8.2896 -8.2027 -8.2027 -8.1978 -8.1978 -8.1790 -8.1790 -8.1768 -8.1768 -6.1165 -6.1165 -6.1160 -6.1160 -6.0862 -6.0862 -6.0846 -6.0846 -5.1674 -5.1674 -5.1665 -5.1665 -5.0405 -5.0405 -5.0398 -5.0398 -4.2429 -4.2429 -4.2418 -4.2418 -4.2356 -4.2356 -4.2356 -4.2356 -4.1500 -4.1500 -4.1499 -4.1499 -4.1178 -4.1178 -4.1176 -4.1176 0.4455 0.4455 0.4460 0.4460 0.5635 0.5635 0.5641 0.5641 0.8632 0.8632 0.8632 0.8632 0.9031 0.9031 0.9044 0.9044 1.1505 1.1505 1.1507 1.1507 1.2386 1.2386 1.2404 1.2404 1.2706 1.2706 1.2723 1.2723 1.3207 1.3207 1.3212 1.3212 2.6903 2.6903 2.6906 2.6906 2.7564 2.7564 2.7566 2.7566 6.7081 6.7081 6.7082 6.7082 6.7334 6.7334 6.7335 6.7335 10.7635 10.7635 10.7639 10.7639 11.2412 11.2412 11.2414 11.2414 11.5209 11.5209 11.5215 11.5215 11.7413 11.7414 11.7420 11.7421 11.9012 11.9023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743-0.2478 ( 10363 PWs) bands (ev): -24.8220 -24.8220 -24.8114 -24.8114 -24.7937 -24.7937 -24.7869 -24.7869 -23.2189 -23.2189 -23.2145 -23.2145 -23.1955 -23.1955 -23.1931 -23.1931 -17.5944 -17.5944 -17.5781 -17.5781 -17.5703 -17.5703 -17.5495 -17.5495 -17.3620 -17.3620 -17.3509 -17.3509 -17.3073 -17.3073 -17.3009 -17.3009 -8.6074 -8.6074 -8.5905 -8.5905 -8.5614 -8.5614 -8.5211 -8.5211 -8.3650 -8.3650 -8.3476 -8.3476 -8.3382 -8.3382 -8.3171 -8.3171 -8.2549 -8.2549 -8.2315 -8.2315 -8.1839 -8.1839 -8.1774 -8.1774 -6.3663 -6.3663 -6.2382 -6.2382 -6.2024 -6.2024 -6.1411 -6.1411 -5.2223 -5.2223 -5.1198 -5.1198 -5.0159 -5.0159 -4.9166 -4.9166 -4.2933 -4.2933 -4.2515 -4.2515 -4.1798 -4.1798 -4.1644 -4.1644 -4.1453 -4.1453 -4.1348 -4.1348 -4.0907 -4.0907 -4.0577 -4.0577 0.5675 0.5675 0.6748 0.6748 0.7539 0.7539 0.7992 0.7992 0.8124 0.8124 0.8344 0.8344 0.9343 0.9343 0.9544 0.9544 1.0599 1.0599 1.0732 1.0732 1.1078 1.1078 1.1501 1.1501 1.3513 1.3513 1.3606 1.3606 1.4957 1.4957 1.5106 1.5106 2.7958 2.7958 2.8569 2.8569 2.8661 2.8661 2.9126 2.9126 6.5152 6.5152 6.5279 6.5279 6.7435 6.7435 6.7804 6.7804 9.6918 9.6918 10.4779 10.4779 10.9305 10.9305 11.1000 11.1000 11.4615 11.4615 11.6529 11.6529 11.6659 11.6659 11.8689 11.8689 11.8771 11.8771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743-0.2478 ( 10353 PWs) bands (ev): -24.8157 -24.8157 -24.8068 -24.8068 -24.7946 -24.7946 -24.7883 -24.7883 -23.2195 -23.2195 -23.2154 -23.2154 -23.2000 -23.2000 -23.1976 -23.1976 -17.5933 -17.5933 -17.5814 -17.5814 -17.5680 -17.5680 -17.5529 -17.5529 -17.3558 -17.3558 -17.3491 -17.3491 -17.3179 -17.3179 -17.3127 -17.3127 -8.6084 -8.6084 -8.5970 -8.5970 -8.5638 -8.5638 -8.5400 -8.5400 -8.3841 -8.3841 -8.3609 -8.3609 -8.3028 -8.3028 -8.2838 -8.2838 -8.2299 -8.2299 -8.2207 -8.2207 -8.1808 -8.1808 -8.1736 -8.1736 -6.2491 -6.2491 -6.1843 -6.1843 -6.1321 -6.1321 -6.1169 -6.1169 -5.2127 -5.2127 -5.1245 -5.1245 -5.0442 -5.0442 -4.9594 -4.9594 -4.2834 -4.2834 -4.2594 -4.2594 -4.2028 -4.2028 -4.1788 -4.1788 -4.1551 -4.1551 -4.1368 -4.1368 -4.0978 -4.0978 -4.0883 -4.0883 0.4959 0.4959 0.5978 0.5978 0.6419 0.6419 0.7141 0.7141 0.7951 0.7951 0.8653 0.8653 0.8813 0.8813 0.9189 0.9189 1.0925 1.0925 1.1316 1.1316 1.1773 1.1773 1.1825 1.1825 1.3124 1.3124 1.3249 1.3249 1.4166 1.4166 1.4273 1.4273 2.7322 2.7322 2.7853 2.7853 2.7990 2.7990 2.8404 2.8404 6.5968 6.5968 6.6062 6.6062 6.7509 6.7509 6.7783 6.7783 10.0359 10.0359 10.7672 10.7672 11.1317 11.1317 11.2898 11.2898 11.3504 11.3504 11.5295 11.5295 11.8010 11.8010 11.8702 11.8702 11.9523 11.9524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2743-0.2478 ( 10328 PWs) bands (ev): -24.8047 -24.8047 -24.8047 -24.8047 -24.7936 -24.7936 -24.7936 -24.7936 -23.2181 -23.2181 -23.2181 -23.2181 -23.2034 -23.2034 -23.2034 -23.2034 -17.5885 -17.5885 -17.5885 -17.5885 -17.5607 -17.5607 -17.5607 -17.5607 -17.3385 -17.3385 -17.3385 -17.3385 -17.3367 -17.3367 -17.3367 -17.3367 -8.6085 -8.6085 -8.5982 -8.5982 -8.5677 -8.5677 -8.5639 -8.5639 -8.3695 -8.3695 -8.3495 -8.3495 -8.2920 -8.2920 -8.2896 -8.2896 -8.2027 -8.2027 -8.1978 -8.1978 -8.1791 -8.1791 -8.1768 -8.1768 -6.1165 -6.1165 -6.1160 -6.1160 -6.0862 -6.0862 -6.0846 -6.0846 -5.1674 -5.1674 -5.1665 -5.1665 -5.0405 -5.0405 -5.0398 -5.0398 -4.2429 -4.2429 -4.2418 -4.2418 -4.2356 -4.2356 -4.2356 -4.2356 -4.1500 -4.1500 -4.1499 -4.1499 -4.1178 -4.1178 -4.1176 -4.1176 0.4455 0.4455 0.4460 0.4460 0.5635 0.5635 0.5641 0.5641 0.8632 0.8632 0.8632 0.8632 0.9031 0.9031 0.9044 0.9044 1.1505 1.1505 1.1507 1.1507 1.2386 1.2386 1.2404 1.2404 1.2706 1.2706 1.2723 1.2723 1.3207 1.3207 1.3212 1.3212 2.6903 2.6903 2.6906 2.6906 2.7564 2.7564 2.7566 2.7566 6.7081 6.7081 6.7082 6.7082 6.7334 6.7334 6.7334 6.7334 10.7635 10.7635 10.7639 10.7639 11.2412 11.2412 11.2414 11.2414 11.5209 11.5209 11.5215 11.5215 11.7413 11.7414 11.7420 11.7421 11.9012 11.9021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.1816 ev ! total energy = -705.48897422 Ry Harris-Foulkes estimate = -705.48897422 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -339.97022872 Ry hartree contribution = 226.77219900 Ry xc contribution = -157.60997981 Ry ewald contribution = -434.68096468 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file KNO3.save init_run : 4.52s CPU 4.63s WALL ( 1 calls) electrons : 168.45s CPU 169.92s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.15s WALL ( 1 calls) potinit : 0.06s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 150.82s CPU 152.08s WALL ( 13 calls) sum_band : 16.27s CPU 16.44s WALL ( 13 calls) v_of_rho : 0.13s CPU 0.14s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.12s WALL ( 14 calls) newd : 1.11s CPU 1.14s WALL ( 14 calls) mix_rho : 0.10s CPU 0.10s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.18s WALL ( 405 calls) cegterg : 148.66s CPU 149.79s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.44s WALL ( 195 calls) addusdens : 0.63s CPU 0.64s WALL ( 13 calls) Called by *egterg: h_psi : 76.24s CPU 77.27s WALL ( 1020 calls) s_psi : 7.22s CPU 7.23s WALL ( 1020 calls) g_psi : 0.11s CPU 0.10s WALL ( 810 calls) cdiaghg : 53.31s CPU 53.47s WALL ( 1005 calls) cegterg:over : 6.52s CPU 6.56s WALL ( 810 calls) cegterg:upda : 4.21s CPU 4.24s WALL ( 810 calls) cegterg:last : 1.44s CPU 1.42s WALL ( 195 calls) cdiaghg:chol : 2.36s CPU 2.35s WALL ( 1005 calls) cdiaghg:inve : 1.85s CPU 1.86s WALL ( 1005 calls) cdiaghg:para : 3.96s CPU 3.99s WALL ( 2010 calls) Called by h_psi: h_psi:vloc : 63.07s CPU 63.97s WALL ( 1020 calls) h_psi:vnl : 13.05s CPU 13.12s WALL ( 1020 calls) add_vuspsi : 6.31s CPU 6.34s WALL ( 1020 calls) General routines calbec : 9.08s CPU 9.15s WALL ( 1215 calls) fft : 0.34s CPU 0.34s WALL ( 418 calls) ffts : 0.02s CPU 0.04s WALL ( 108 calls) fftw : 70.89s CPU 71.93s WALL ( 400468 calls) interpolate : 0.12s CPU 0.13s WALL ( 108 calls) Parallel routines fft_scatter : 51.54s CPU 52.17s WALL ( 400994 calls) PWSCF : 3m 0.51s CPU 3m 7.15s WALL This run was terminated on: 6:56:10 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=