Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 24 6 2616 1146 164 Max 44 25 7 2620 1172 175 Sum 3033 1745 487 188473 83267 12223 bravais-lattice index = 14 lattice parameter (alat) = 9.5783 a.u. unit-cell volume = 1913.2615 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.578265 celldm(2)= 1.278381 celldm(3)= 1.703153 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 1.278381 0.000000 ) a(3) = ( 0.000000 0.000000 1.703153 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.782240 -0.000000 ) b(3) = ( 0.000000 0.000000 0.587146 ) 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 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) N 5.00 14.00670 N( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8515764 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6391903 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8515764 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.6391903 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1957155), wk = 0.0333333 k( 3) = ( 0.0000000 0.1955599 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1955599 0.1957155), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3911198 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3911198 0.1957155), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1957155), wk = 0.0666667 k( 9) = ( 0.2000000 0.1955599 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1955599 0.1957155), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3911198 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3911198 0.1957155), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1957155), wk = 0.0666667 k( 15) = ( 0.4000000 0.1955599 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1955599 0.1957155), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3911198 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3911198 0.1957155), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 188473 G-vectors FFT dimensions: ( 60, 72, 96) Smooth grid: 83267 G-vectors FFT dimensions: ( 45, 54, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 302, 134) NL pseudopotentials 0.65 Mb ( 151, 280) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2620) G-vector shells 0.01 Mb ( 1331) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 302, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.15 Mb ( 280, 2, 134) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 111.99993, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 22.1 secs total energy = -549.90753113 Ry Harris-Foulkes estimate = -551.32107952 Ry estimated scf accuracy < 2.03945858 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 5.0 total cpu time spent up to now is 41.8 secs total energy = -549.50612079 Ry Harris-Foulkes estimate = -551.75561489 Ry estimated scf accuracy < 5.72130213 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.0 total cpu time spent up to now is 55.5 secs total energy = -550.62307673 Ry Harris-Foulkes estimate = -550.82440669 Ry estimated scf accuracy < 0.46397280 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 4.2 total cpu time spent up to now is 71.1 secs total energy = -550.80409439 Ry Harris-Foulkes estimate = -550.86838481 Ry estimated scf accuracy < 0.19539391 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.9 total cpu time spent up to now is 80.7 secs total energy = -550.81279460 Ry Harris-Foulkes estimate = -550.82504008 Ry estimated scf accuracy < 0.03714413 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 5.7 total cpu time spent up to now is 99.0 secs total energy = -550.82278691 Ry Harris-Foulkes estimate = -550.82570175 Ry estimated scf accuracy < 0.00919684 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-06, avg # of iterations = 1.0 total cpu time spent up to now is 108.0 secs total energy = -550.82338806 Ry Harris-Foulkes estimate = -550.82394028 Ry estimated scf accuracy < 0.00203556 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 4.1 total cpu time spent up to now is 121.9 secs total energy = -550.82373129 Ry Harris-Foulkes estimate = -550.82393207 Ry estimated scf accuracy < 0.00095307 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-07, avg # of iterations = 1.6 total cpu time spent up to now is 131.9 secs total energy = -550.82368100 Ry Harris-Foulkes estimate = -550.82380466 Ry estimated scf accuracy < 0.00048761 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 2.4 total cpu time spent up to now is 142.4 secs total energy = -550.82369348 Ry Harris-Foulkes estimate = -550.82373748 Ry estimated scf accuracy < 0.00012285 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.0 total cpu time spent up to now is 160.1 secs total energy = -550.82374463 Ry Harris-Foulkes estimate = -550.82374695 Ry estimated scf accuracy < 0.00000772 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.89E-09, avg # of iterations = 1.2 total cpu time spent up to now is 170.0 secs total energy = -550.82374413 Ry Harris-Foulkes estimate = -550.82374501 Ry estimated scf accuracy < 0.00000226 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.1 total cpu time spent up to now is 186.9 secs total energy = -550.82374497 Ry Harris-Foulkes estimate = -550.82374507 Ry estimated scf accuracy < 0.00000031 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-10, avg # of iterations = 1.0 total cpu time spent up to now is 196.7 secs total energy = -550.82374495 Ry Harris-Foulkes estimate = -550.82374499 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-11, avg # of iterations = 3.0 total cpu time spent up to now is 213.2 secs total energy = -550.82374499 Ry Harris-Foulkes estimate = -550.82374501 Ry estimated scf accuracy < 0.00000007 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 222.1 secs total energy = -550.82374498 Ry Harris-Foulkes estimate = -550.82374499 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-11, avg # of iterations = 3.1 total cpu time spent up to now is 235.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10445 PWs) bands (ev): -26.3310 -26.3310 -26.3176 -26.3176 -26.3047 -26.3047 -26.2992 -26.2992 -24.6420 -24.6420 -24.6118 -24.6118 -24.5913 -24.5913 -24.5553 -24.5553 -20.5268 -20.5268 -20.5225 -20.5225 -20.5112 -20.5112 -20.4999 -20.4999 -11.1500 -11.1500 -11.0959 -11.0959 -11.0137 -11.0137 -11.0002 -11.0002 -9.1844 -9.1844 -9.1585 -9.1585 -9.1181 -9.1181 -8.9304 -8.9304 -7.8560 -7.8560 -7.7734 -7.7734 -7.6690 -7.6690 -7.6381 -7.6381 -7.3215 -7.3215 -7.2202 -7.2202 -7.1812 -7.1812 -7.1472 -7.1472 -6.8328 -6.8328 -6.5515 -6.5515 -6.4608 -6.4608 -6.3193 -6.3193 -6.3063 -6.3063 -6.2220 -6.2220 -6.1599 -6.1599 -6.0830 -6.0830 -6.0303 -6.0303 -5.7654 -5.7654 -5.7259 -5.7259 -5.6762 -5.6762 -4.3093 -4.3093 -4.1812 -4.1812 -4.1522 -4.1522 -4.0849 -4.0849 -1.7545 -1.7545 -1.7015 -1.7015 -1.5183 -1.5183 -1.4755 -1.4755 -0.9808 -0.9808 -0.8614 -0.8614 -0.7984 -0.7984 -0.7425 -0.7425 0.6519 0.6519 0.6844 0.6844 0.7202 0.7202 0.7662 0.7662 1.9689 1.9689 2.1179 2.1179 2.1605 2.1605 2.1845 2.1845 3.8968 3.8968 4.0513 4.0513 4.0637 4.0637 4.2004 4.2004 4.3608 4.3608 4.4381 4.4381 4.4589 4.4589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1957 ( 10384 PWs) bands (ev): -26.3282 -26.3282 -26.3218 -26.3218 -26.3025 -26.3025 -26.3000 -26.3000 -24.6374 -24.6374 -24.6244 -24.6244 -24.5773 -24.5773 -24.5614 -24.5614 -20.5261 -20.5261 -20.5241 -20.5241 -20.5077 -20.5077 -20.5023 -20.5023 -11.1378 -11.1377 -11.1107 -11.1107 -11.0116 -11.0115 -11.0049 -11.0048 -9.1879 -9.1874 -9.1825 -9.1819 -9.0549 -9.0548 -8.9690 -8.9688 -7.8027 -7.8011 -7.7611 -7.7596 -7.6665 -7.6653 -7.6531 -7.6520 -7.3479 -7.3464 -7.3157 -7.3126 -7.1293 -7.1288 -7.1220 -7.1197 -6.7552 -6.7542 -6.5864 -6.5853 -6.5004 -6.4991 -6.3876 -6.3874 -6.2958 -6.2945 -6.2547 -6.2535 -6.1256 -6.1245 -6.0964 -6.0950 -5.9614 -5.9595 -5.8470 -5.8447 -5.6789 -5.6775 -5.6670 -5.6664 -4.2688 -4.2678 -4.1902 -4.1887 -4.1570 -4.1559 -4.1095 -4.1079 -1.7356 -1.7340 -1.7072 -1.7059 -1.5141 -1.5139 -1.4908 -1.4905 -0.9567 -0.9552 -0.9028 -0.9012 -0.7722 -0.7712 -0.7498 -0.7490 0.6653 0.6661 0.6830 0.6839 0.7249 0.7256 0.7492 0.7500 1.9865 1.9875 2.0536 2.0557 2.1749 2.1766 2.1933 2.1959 3.9277 3.9280 3.9881 3.9886 4.1512 4.1563 4.2028 4.2060 4.3297 4.3320 4.3744 4.3787 4.4832 4.4901 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956-0.0000 ( 10445 PWs) bands (ev): -26.3264 -26.3264 -26.3159 -26.3159 -26.3065 -26.3065 -26.3036 -26.3036 -24.6386 -24.6386 -24.6172 -24.6172 -24.5852 -24.5852 -24.5598 -24.5598 -20.5260 -20.5260 -20.5230 -20.5230 -20.5097 -20.5097 -20.5017 -20.5017 -11.1747 -11.1746 -11.0910 -11.0910 -11.0326 -11.0325 -10.9519 -10.9517 -9.1872 -9.1872 -9.1398 -9.1396 -9.1295 -9.1293 -8.9697 -8.9694 -7.8391 -7.8375 -7.7979 -7.7972 -7.6289 -7.6269 -7.6265 -7.6259 -7.3771 -7.3752 -7.2383 -7.2383 -7.1320 -7.1298 -7.1285 -7.1264 -6.7936 -6.7926 -6.5299 -6.5284 -6.4194 -6.4188 -6.4053 -6.4040 -6.3057 -6.3054 -6.2852 -6.2841 -6.0959 -6.0955 -6.0585 -6.0582 -6.0054 -6.0043 -5.7887 -5.7875 -5.7588 -5.7587 -5.7184 -5.7168 -4.2899 -4.2888 -4.2018 -4.2009 -4.1418 -4.1405 -4.0935 -4.0925 -1.7274 -1.7261 -1.6708 -1.6703 -1.5591 -1.5579 -1.5101 -1.5095 -0.9585 -0.9566 -0.8463 -0.8462 -0.8353 -0.8330 -0.7620 -0.7618 0.6235 0.6235 0.6572 0.6575 0.7509 0.7519 0.8261 0.8270 2.0018 2.0025 2.0872 2.0878 2.1533 2.1550 2.1661 2.1677 3.9507 3.9518 4.0743 4.0749 4.1013 4.1018 4.1949 4.1951 4.2815 4.2840 4.3621 4.3655 4.5072 4.5086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1956 0.1957 ( 10420 PWs) bands (ev): -26.3241 -26.3241 -26.3191 -26.3191 -26.3052 -26.3052 -26.3039 -26.3039 -24.6348 -24.6348 -24.6249 -24.6249 -24.5765 -24.5765 -24.5646 -24.5646 -20.5253 -20.5253 -20.5238 -20.5238 -20.5076 -20.5076 -20.5036 -20.5036 -11.1601 -11.1600 -11.1220 -11.1219 -11.0049 -11.0049 -10.9684 -10.9683 -9.1869 -9.1867 -9.1749 -9.1747 -9.0655 -9.0654 -8.9976 -8.9974 -7.8062 -7.8045 -7.7677 -7.7667 -7.6584 -7.6570 -7.6322 -7.6317 -7.3477 -7.3454 -7.2570 -7.2542 -7.1717 -7.1692 -7.1170 -7.1157 -6.7446 -6.7438 -6.6064 -6.6057 -6.4751 -6.4735 -6.3773 -6.3762 -6.2892 -6.2887 -6.2715 -6.2703 -6.1114 -6.1104 -6.0799 -6.0784 -5.9415 -5.9396 -5.8500 -5.8479 -5.7233 -5.7228 -5.7085 -5.7071 -4.2539 -4.2527 -4.1901 -4.1895 -4.1629 -4.1607 -4.1194 -4.1182 -1.7083 -1.7069 -1.6791 -1.6780 -1.5475 -1.5469 -1.5224 -1.5219 -0.9406 -0.9388 -0.8943 -0.8930 -0.8023 -0.8010 -0.7749 -0.7746 0.6308 0.6311 0.6477 0.6483 0.7774 0.7779 0.8141 0.8144 2.0110 2.0118 2.0533 2.0548 2.1546 2.1549 2.1697 2.1702 3.9794 3.9805 4.0320 4.0327 4.1353 4.1387 4.1915 4.1934 4.2797 4.2823 4.3528 4.3567 4.5057 4.5062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3911 0.0000 ( 10418 PWs) bands (ev): -26.3158 -26.3158 -26.3158 -26.3158 -26.3103 -26.3103 -26.3103 -26.3103 -24.6289 -24.6289 -24.6289 -24.6289 -24.5717 -24.5717 -24.5717 -24.5717 -20.5244 -20.5244 -20.5244 -20.5244 -20.5059 -20.5059 -20.5059 -20.5059 -11.1578 -11.1578 -11.1577 -11.1577 -10.9624 -10.9624 -10.9623 -10.9623 -9.1750 -9.1750 -9.1748 -9.1748 -9.0553 -9.0553 -9.0550 -9.0550 -7.8210 -7.8210 -7.8193 -7.8193 -7.6015 -7.6015 -7.5993 -7.5993 -7.3483 -7.3483 -7.3469 -7.3469 -7.0954 -7.0954 -7.0923 -7.0923 -6.6359 -6.6359 -6.6343 -6.6343 -6.4295 -6.4295 -6.4283 -6.4283 -6.3113 -6.3113 -6.3102 -6.3102 -6.0633 -6.0633 -6.0626 -6.0626 -5.8609 -5.8609 -5.8589 -5.8589 -5.7932 -5.7932 -5.7919 -5.7919 -4.2464 -4.2464 -4.2449 -4.2449 -4.1164 -4.1164 -4.1147 -4.1147 -1.6495 -1.6495 -1.6477 -1.6477 -1.5926 -1.5926 -1.5918 -1.5918 -0.9024 -0.9024 -0.8994 -0.8994 -0.8072 -0.8072 -0.8071 -0.8071 0.6189 0.6189 0.6194 0.6194 0.8285 0.8285 0.8295 0.8295 2.0532 2.0532 2.0539 2.0539 2.1390 2.1390 2.1415 2.1415 4.0632 4.0632 4.0643 4.0643 4.1803 4.1803 4.1826 4.1826 4.2321 4.2321 4.2333 4.2333 4.5308 4.5308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3911 0.1957 ( 10450 PWs) bands (ev): -26.3152 -26.3152 -26.3152 -26.3152 -26.3108 -26.3108 -26.3108 -26.3108 -24.6290 -24.6290 -24.6290 -24.6290 -24.5717 -24.5717 -24.5717 -24.5717 -20.5241 -20.5241 -20.5241 -20.5241 -20.5062 -20.5062 -20.5062 -20.5062 -11.1572 -11.1572 -11.1572 -11.1572 -10.9657 -10.9657 -10.9656 -10.9656 -9.1772 -9.1772 -9.1772 -9.1772 -9.0505 -9.0505 -9.0503 -9.0503 -7.7926 -7.7926 -7.7913 -7.7913 -7.6277 -7.6277 -7.6260 -7.6260 -7.3003 -7.3003 -7.2977 -7.2977 -7.1421 -7.1421 -7.1391 -7.1391 -6.6655 -6.6655 -6.6649 -6.6649 -6.4406 -6.4406 -6.4398 -6.4398 -6.2511 -6.2511 -6.2505 -6.2505 -6.1073 -6.1073 -6.1064 -6.1064 -5.8372 -5.8372 -5.8358 -5.8358 -5.7952 -5.7952 -5.7941 -5.7941 -4.2195 -4.2195 -4.2182 -4.2182 -4.1441 -4.1441 -4.1427 -4.1427 -1.6429 -1.6429 -1.6419 -1.6419 -1.5904 -1.5904 -1.5900 -1.5900 -0.9022 -0.9022 -0.9006 -0.9006 -0.8183 -0.8183 -0.8179 -0.8179 0.6210 0.6210 0.6213 0.6213 0.8371 0.8371 0.8376 0.8376 2.0553 2.0553 2.0558 2.0558 2.1279 2.1279 2.1293 2.1293 4.0719 4.0719 4.0729 4.0729 4.1403 4.1403 4.1414 4.1414 4.2716 4.2716 4.2719 4.2719 4.5331 4.5332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 10407 PWs) bands (ev): -26.3257 -26.3257 -26.3143 -26.3143 -26.3040 -26.3040 -26.2999 -26.2999 -24.6411 -24.6411 -24.6079 -24.6079 -24.6001 -24.6001 -24.5623 -24.5623 -20.5269 -20.5269 -20.5200 -20.5200 -20.5139 -20.5139 -20.5020 -20.5020 -11.1399 -11.1398 -11.0971 -11.0970 -11.0197 -11.0195 -11.0053 -11.0052 -9.1905 -9.1901 -9.1633 -9.1627 -9.0900 -9.0899 -8.9493 -8.9489 -7.8892 -7.8887 -7.7568 -7.7559 -7.6952 -7.6936 -7.5814 -7.5795 -7.3399 -7.3390 -7.2760 -7.2745 -7.2215 -7.2209 -7.1921 -7.1913 -6.7453 -6.7422 -6.5849 -6.5843 -6.3867 -6.3856 -6.3347 -6.3343 -6.2949 -6.2933 -6.1885 -6.1864 -6.1457 -6.1452 -6.1162 -6.1148 -5.9113 -5.9094 -5.8148 -5.8132 -5.7597 -5.7590 -5.7204 -5.7203 -4.2805 -4.2803 -4.1719 -4.1717 -4.1061 -4.1060 -4.0633 -4.0632 -1.7399 -1.7393 -1.7068 -1.7062 -1.5193 -1.5190 -1.4887 -1.4885 -0.9632 -0.9627 -0.8558 -0.8553 -0.8090 -0.8086 -0.7691 -0.7690 0.6224 0.6224 0.6340 0.6341 0.6774 0.6780 0.7200 0.7201 1.9953 1.9957 2.1094 2.1095 2.1250 2.1250 2.2106 2.2111 3.9213 3.9218 4.0569 4.0569 4.0816 4.0820 4.1742 4.1746 4.4162 4.4171 4.4475 4.4477 4.4877 4.4884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1957 ( 10433 PWs) bands (ev): -26.3234 -26.3234 -26.3179 -26.3179 -26.3022 -26.3022 -26.3004 -26.3004 -24.6366 -24.6366 -24.6236 -24.6236 -24.5833 -24.5833 -24.5680 -24.5680 -20.5258 -20.5258 -20.5229 -20.5229 -20.5097 -20.5097 -20.5043 -20.5043 -11.1301 -11.1300 -11.1086 -11.1085 -11.0179 -11.0178 -11.0106 -11.0105 -9.1886 -9.1882 -9.1754 -9.1749 -9.0484 -9.0482 -8.9802 -8.9798 -7.8351 -7.8341 -7.7639 -7.7628 -7.6702 -7.6688 -7.6082 -7.6066 -7.3625 -7.3605 -7.3399 -7.3368 -7.1919 -7.1908 -7.1827 -7.1808 -6.6676 -6.6652 -6.5366 -6.5348 -6.5010 -6.5001 -6.3886 -6.3870 -6.3017 -6.2997 -6.2179 -6.2160 -6.1108 -6.1087 -6.0901 -6.0891 -5.9035 -5.9012 -5.8498 -5.8478 -5.7270 -5.7261 -5.7130 -5.7126 -4.2383 -4.2375 -4.1633 -4.1622 -4.1302 -4.1293 -4.0882 -4.0869 -1.7250 -1.7236 -1.7067 -1.7056 -1.5187 -1.5185 -1.5017 -1.5014 -0.9429 -0.9419 -0.8944 -0.8933 -0.7878 -0.7861 -0.7730 -0.7716 0.6294 0.6296 0.6363 0.6366 0.6864 0.6870 0.7090 0.7096 2.0044 2.0054 2.0514 2.0528 2.1633 2.1644 2.1979 2.1994 3.9489 3.9495 4.0037 4.0042 4.1455 4.1478 4.1804 4.1817 4.3860 4.3886 4.4256 4.4292 4.4914 4.4967 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1956-0.0000 ( 10414 PWs) bands (ev): -26.3220 -26.3220 -26.3129 -26.3129 -26.3054 -26.3054 -26.3034 -26.3034 -24.6371 -24.6371 -24.6136 -24.6136 -24.5939 -24.5939 -24.5672 -24.5672 -20.5258 -20.5258 -20.5210 -20.5210 -20.5123 -20.5123 -20.5039 -20.5039 -11.1594 -11.1593 -11.0837 -11.0837 -11.0416 -11.0416 -10.9697 -10.9695 -9.1854 -9.1851 -9.1486 -9.1481 -9.1040 -9.1038 -8.9859 -8.9852 -7.8584 -7.8565 -7.7575 -7.7564 -7.6918 -7.6899 -7.5798 -7.5778 -7.3897 -7.3878 -7.2759 -7.2756 -7.1971 -7.1959 -7.1843 -7.1822 -6.6837 -6.6810 -6.5334 -6.5319 -6.3759 -6.3749 -6.3485 -6.3470 -6.2965 -6.2959 -6.2623 -6.2615 -6.1750 -6.1747 -6.0450 -6.0446 -5.9198 -5.9179 -5.8476 -5.8457 -5.7619 -5.7610 -5.7530 -5.7514 -4.2635 -4.2626 -4.1871 -4.1864 -4.1018 -4.1009 -4.0701 -4.0693 -1.7145 -1.7131 -1.6772 -1.6767 -1.5563 -1.5552 -1.5208 -1.5203 -0.9478 -0.9460 -0.8522 -0.8517 -0.8395 -0.8381 -0.7856 -0.7854 0.5889 0.5893 0.6245 0.6249 0.7036 0.7044 0.7686 0.7696 2.0171 2.0177 2.0934 2.0937 2.1480 2.1489 2.1778 2.1791 3.9689 3.9694 4.0684 4.0685 4.1105 4.1109 4.1682 4.1687 4.3384 4.3406 4.3842 4.3863 4.5212 4.5222 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1956 0.1957 ( 10424 PWs) bands (ev): -26.3200 -26.3200 -26.3156 -26.3156 -26.3044 -26.3044 -26.3036 -26.3036 -24.6333 -24.6333 -24.6229 -24.6229 -24.5838 -24.5838 -24.5718 -24.5718 -20.5248 -20.5248 -20.5225 -20.5225 -20.5098 -20.5097 -20.5057 -20.5057 -11.1466 -11.1465 -11.1127 -11.1126 -11.0162 -11.0161 -10.9843 -10.9841 -9.1801 -9.1799 -9.1646 -9.1642 -9.0668 -9.0664 -9.0111 -9.0105 -7.8116 -7.8095 -7.7532 -7.7524 -7.6776 -7.6766 -7.6213 -7.6191 -7.3584 -7.3560 -7.2878 -7.2857 -7.2270 -7.2264 -7.1842 -7.1837 -6.6484 -6.6462 -6.5537 -6.5527 -6.4523 -6.4508 -6.3741 -6.3731 -6.2818 -6.2813 -6.2384 -6.2375 -6.1383 -6.1368 -6.0720 -6.0711 -5.8980 -5.8960 -5.8577 -5.8557 -5.7550 -5.7539 -5.7479 -5.7460 -4.2246 -4.2236 -4.1647 -4.1643 -4.1347 -4.1335 -4.0971 -4.0962 -1.6990 -1.6976 -1.6794 -1.6785 -1.5500 -1.5495 -1.5315 -1.5310 -0.9327 -0.9312 -0.8922 -0.8911 -0.8145 -0.8131 -0.7945 -0.7939 0.5974 0.5978 0.6143 0.6149 0.7275 0.7280 0.7587 0.7594 2.0257 2.0263 2.0635 2.0645 2.1538 2.1547 2.1721 2.1733 3.9920 3.9927 4.0341 4.0347 4.1417 4.1435 4.1722 4.1731 4.3368 4.3390 4.3864 4.3892 4.5194 4.5206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3911 0.0000 ( 10438 PWs) bands (ev): -26.3133 -26.3133 -26.3133 -26.3133 -26.3084 -26.3084 -26.3084 -26.3084 -24.6262 -24.6262 -24.6262 -24.6262 -24.5799 -24.5799 -24.5799 -24.5799 -20.5233 -20.5233 -20.5233 -20.5233 -20.5082 -20.5082 -20.5082 -20.5082 -11.1417 -11.1417 -11.1417 -11.1417 -10.9818 -10.9818 -10.9816 -10.9816 -9.1645 -9.1645 -9.1641 -9.1641 -9.0631 -9.0631 -9.0622 -9.0622 -7.8022 -7.8022 -7.7996 -7.7996 -7.6262 -7.6262 -7.6234 -7.6234 -7.3674 -7.3674 -7.3649 -7.3649 -7.1612 -7.1612 -7.1580 -7.1580 -6.5392 -6.5392 -6.5369 -6.5369 -6.4132 -6.4132 -6.4114 -6.4114 -6.2820 -6.2820 -6.2801 -6.2801 -6.1022 -6.1022 -6.1017 -6.1017 -5.8873 -5.8873 -5.8857 -5.8857 -5.7813 -5.7813 -5.7799 -5.7799 -4.2251 -4.2251 -4.2238 -4.2238 -4.0864 -4.0864 -4.0851 -4.0851 -1.6438 -1.6438 -1.6422 -1.6422 -1.5979 -1.5979 -1.5972 -1.5972 -0.9041 -0.9041 -0.9014 -0.9014 -0.8219 -0.8219 -0.8216 -0.8216 0.5885 0.5885 0.5893 0.5893 0.7705 0.7705 0.7717 0.7717 2.0646 2.0646 2.0652 2.0652 2.1512 2.1512 2.1532 2.1532 4.0566 4.0566 4.0574 4.0574 4.1509 4.1509 4.1527 4.1527 4.3001 4.3001 4.3020 4.3020 4.5518 4.5518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3911 0.1957 ( 10424 PWs) bands (ev): -26.3127 -26.3127 -26.3127 -26.3127 -26.3090 -26.3090 -26.3090 -26.3090 -24.6263 -24.6263 -24.6263 -24.6263 -24.5799 -24.5799 -24.5799 -24.5799 -20.5230 -20.5230 -20.5230 -20.5230 -20.5085 -20.5085 -20.5085 -20.5085 -11.1412 -11.1412 -11.1411 -11.1411 -10.9850 -10.9850 -10.9848 -10.9848 -9.1603 -9.1603 -9.1601 -9.1601 -9.0658 -9.0658 -9.0650 -9.0650 -7.7695 -7.7695 -7.7675 -7.7675 -7.6510 -7.6510 -7.6488 -7.6488 -7.3271 -7.3271 -7.3245 -7.3245 -7.2004 -7.2004 -7.1976 -7.1976 -6.5736 -6.5736 -6.5721 -6.5721 -6.4236 -6.4236 -6.4227 -6.4227 -6.2257 -6.2257 -6.2241 -6.2241 -6.1384 -6.1384 -6.1375 -6.1375 -5.8523 -5.8523 -5.8511 -5.8511 -5.7989 -5.7989 -5.7975 -5.7975 -4.1927 -4.1927 -4.1915 -4.1915 -4.1191 -4.1191 -4.1178 -4.1178 -1.6363 -1.6363 -1.6353 -1.6353 -1.5977 -1.5977 -1.5972 -1.5972 -0.9043 -0.9043 -0.9029 -0.9029 -0.8298 -0.8298 -0.8295 -0.8295 0.5909 0.5909 0.5913 0.5913 0.7761 0.7761 0.7769 0.7769 2.0687 2.0687 2.0692 2.0692 2.1377 2.1377 2.1390 2.1390 4.0612 4.0612 4.0619 4.0619 4.1432 4.1432 4.1441 4.1441 4.3209 4.3209 4.3218 4.3218 4.5472 4.5472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 10401 PWs) bands (ev): -26.3143 -26.3143 -26.3076 -26.3076 -26.3052 -26.3052 -26.3028 -26.3028 -24.6348 -24.6348 -24.6191 -24.6191 -24.5964 -24.5964 -24.5790 -24.5790 -20.5249 -20.5249 -20.5198 -20.5198 -20.5143 -20.5143 -20.5075 -20.5075 -11.1180 -11.1179 -11.1025 -11.1023 -11.0264 -11.0263 -11.0186 -11.0186 -9.1835 -9.1835 -9.1722 -9.1716 -9.0417 -9.0415 -8.9915 -8.9911 -7.9091 -7.9089 -7.8599 -7.8596 -7.5666 -7.5656 -7.5284 -7.5274 -7.3546 -7.3528 -7.3470 -7.3461 -7.3065 -7.3047 -7.2848 -7.2836 -6.6415 -6.6389 -6.6260 -6.6248 -6.3333 -6.3331 -6.2901 -6.2899 -6.2248 -6.2222 -6.1860 -6.1847 -6.0542 -6.0523 -6.0210 -6.0199 -5.9263 -5.9240 -5.8684 -5.8671 -5.8341 -5.8318 -5.8033 -5.8020 -4.2146 -4.2143 -4.1685 -4.1682 -4.0377 -4.0377 -4.0271 -4.0270 -1.7179 -1.7170 -1.7118 -1.7108 -1.5200 -1.5196 -1.5106 -1.5103 -0.9124 -0.9118 -0.8543 -0.8542 -0.8279 -0.8274 -0.8252 -0.8243 0.5517 0.5521 0.5562 0.5566 0.6249 0.6254 0.6453 0.6456 2.0342 2.0347 2.0620 2.0622 2.1590 2.1594 2.2028 2.2035 3.9768 3.9773 4.0391 4.0393 4.0988 4.0990 4.1760 4.1764 4.4390 4.4401 4.4780 4.4780 4.5170 4.5170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1957 ( 10408 PWs) bands (ev): -26.3129 -26.3129 -26.3097 -26.3097 -26.3042 -26.3042 -26.3031 -26.3031 -24.6320 -24.6320 -24.6247 -24.6247 -24.5904 -24.5904 -24.5822 -24.5822 -20.5240 -20.5240 -20.5217 -20.5216 -20.5120 -20.5120 -20.5088 -20.5088 -11.1139 -11.1138 -11.1059 -11.1058 -11.0277 -11.0276 -11.0236 -11.0235 -9.1778 -9.1776 -9.1709 -9.1705 -9.0303 -9.0302 -9.0045 -9.0042 -7.8692 -7.8689 -7.8420 -7.8418 -7.5753 -7.5743 -7.5550 -7.5542 -7.3788 -7.3766 -7.3755 -7.3734 -7.2975 -7.2950 -7.2840 -7.2814 -6.5693 -6.5681 -6.5597 -6.5592 -6.3885 -6.3882 -6.3622 -6.3609 -6.2709 -6.2707 -6.2250 -6.2228 -6.0244 -6.0229 -5.9977 -5.9956 -5.9045 -5.9022 -5.8490 -5.8480 -5.8339 -5.8324 -5.8085 -5.8082 -4.1739 -4.1734 -4.1383 -4.1380 -4.0765 -4.0760 -4.0577 -4.0573 -1.7088 -1.7080 -1.7046 -1.7042 -1.5255 -1.5252 -1.5201 -1.5198 -0.9015 -0.9008 -0.8734 -0.8729 -0.8271 -0.8257 -0.8211 -0.8207 0.5516 0.5520 0.5544 0.5547 0.6403 0.6405 0.6507 0.6509 2.0280 2.0285 2.0406 2.0407 2.1725 2.1734 2.1931 2.1936 4.0015 4.0025 4.0366 4.0376 4.1145 4.1160 4.1573 4.1589 4.4450 4.4461 4.4654 4.4667 4.5282 4.5284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1956-0.0000 ( 10396 PWs) bands (ev): -26.3127 -26.3127 -26.3072 -26.3072 -26.3058 -26.3058 -26.3039 -26.3039 -24.6296 -24.6296 -24.6131 -24.6131 -24.6024 -24.6023 -24.5847 -24.5847 -20.5234 -20.5234 -20.5183 -20.5183 -20.5157 -20.5157 -20.5094 -20.5094 -11.1198 -11.1197 -11.0772 -11.0772 -11.0524 -11.0524 -11.0124 -11.0123 -9.1763 -9.1760 -9.1605 -9.1603 -9.0581 -9.0578 -9.0184 -9.0177 -7.8650 -7.8629 -7.8149 -7.8130 -7.6377 -7.6346 -7.5839 -7.5800 -7.3812 -7.3796 -7.3334 -7.3312 -7.2825 -7.2825 -7.2549 -7.2535 -6.5677 -6.5657 -6.5234 -6.5232 -6.3317 -6.3311 -6.2990 -6.2985 -6.2519 -6.2508 -6.2179 -6.2156 -6.1448 -6.1426 -6.0107 -6.0091 -5.9435 -5.9426 -5.8779 -5.8766 -5.8197 -5.8179 -5.8057 -5.8053 -4.2066 -4.2061 -4.1738 -4.1736 -4.0387 -4.0383 -4.0304 -4.0301 -1.6947 -1.6935 -1.6861 -1.6852 -1.5510 -1.5502 -1.5398 -1.5393 -0.9114 -0.9103 -0.8595 -0.8588 -0.8558 -0.8548 -0.8371 -0.8369 0.5484 0.5491 0.5955 0.5959 0.6079 0.6083 0.6616 0.6626 2.0460 2.0467 2.0831 2.0839 2.1606 2.1610 2.1839 2.1852 3.9965 3.9970 4.0409 4.0414 4.1073 4.1076 4.1529 4.1535 4.4224 4.4231 4.4819 4.4824 4.5337 4.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1956 0.1957 ( 10401 PWs) bands (ev): -26.3115 -26.3115 -26.3088 -26.3088 -26.3051 -26.3051 -26.3042 -26.3042 -24.6269 -24.6269 -24.6198 -24.6198 -24.5954 -24.5954 -24.5876 -24.5876 -20.5225 -20.5225 -20.5203 -20.5203 -20.5133 -20.5133 -20.5105 -20.5105 -11.1123 -11.1122 -11.0926 -11.0926 -11.0403 -11.0402 -11.0219 -11.0217 -9.1650 -9.1647 -9.1559 -9.1556 -9.0559 -9.0557 -9.0349 -9.0344 -7.8266 -7.8243 -7.7993 -7.7972 -7.6363 -7.6331 -7.6099 -7.6063 -7.3610 -7.3592 -7.3326 -7.3300 -7.3034 -7.3018 -7.2766 -7.2750 -6.5368 -6.5349 -6.5127 -6.5117 -6.3834 -6.3818 -6.3622 -6.3614 -6.2596 -6.2593 -6.2120 -6.2109 -6.0874 -6.0855 -6.0320 -6.0309 -5.9080 -5.9073 -5.8685 -5.8678 -5.8249 -5.8236 -5.8169 -5.8154 -4.1666 -4.1661 -4.1399 -4.1397 -4.0784 -4.0780 -4.0632 -4.0629 -1.6849 -1.6840 -1.6801 -1.6796 -1.5529 -1.5525 -1.5469 -1.5466 -0.9030 -0.9021 -0.8800 -0.8794 -0.8468 -0.8453 -0.8399 -0.8391 0.5559 0.5566 0.5735 0.5741 0.6376 0.6383 0.6586 0.6596 2.0496 2.0504 2.0691 2.0700 2.1597 2.1608 2.1730 2.1742 4.0207 4.0216 4.0476 4.0484 4.1135 4.1146 4.1406 4.1423 4.4386 4.4398 4.4708 4.4726 4.5331 4.5349 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3911-0.0000 ( 10414 PWs) bands (ev): -26.3091 -26.3091 -26.3091 -26.3091 -26.3056 -26.3056 -26.3056 -26.3056 -24.6165 -24.6165 -24.6165 -24.6165 -24.5986 -24.5986 -24.5986 -24.5986 -20.5198 -20.5198 -20.5198 -20.5198 -20.5137 -20.5137 -20.5137 -20.5137 -11.0973 -11.0973 -11.0972 -11.0972 -11.0319 -11.0319 -11.0317 -11.0317 -9.1566 -9.1566 -9.1563 -9.1563 -9.0618 -9.0618 -9.0613 -9.0613 -7.7728 -7.7728 -7.7701 -7.7701 -7.6864 -7.6864 -7.6837 -7.6837 -7.3758 -7.3758 -7.3739 -7.3739 -7.2351 -7.2351 -7.2331 -7.2331 -6.4420 -6.4420 -6.4410 -6.4410 -6.3081 -6.3081 -6.3064 -6.3064 -6.2795 -6.2795 -6.2771 -6.2771 -6.1466 -6.1466 -6.1447 -6.1447 -5.9269 -5.9269 -5.9262 -5.9262 -5.7918 -5.7918 -5.7905 -5.7905 -4.1892 -4.1892 -4.1886 -4.1886 -4.0366 -4.0366 -4.0360 -4.0360 -1.6398 -1.6398 -1.6392 -1.6392 -1.6016 -1.6016 -1.6013 -1.6013 -0.8948 -0.8948 -0.8929 -0.8929 -0.8586 -0.8586 -0.8577 -0.8577 0.5724 0.5724 0.5735 0.5735 0.6510 0.6510 0.6523 0.6523 2.0853 2.0853 2.0857 2.0857 2.1601 2.1601 2.1609 2.1609 4.0332 4.0332 4.0334 4.0334 4.1196 4.1196 4.1202 4.1202 4.4410 4.4410 4.4429 4.4429 4.5561 4.5561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3911 0.1957 ( 10384 PWs) bands (ev): -26.3084 -26.3084 -26.3084 -26.3084 -26.3063 -26.3063 -26.3063 -26.3063 -24.6165 -24.6165 -24.6165 -24.6165 -24.5987 -24.5987 -24.5987 -24.5987 -20.5195 -20.5195 -20.5195 -20.5195 -20.5139 -20.5139 -20.5139 -20.5139 -11.0964 -11.0964 -11.0964 -11.0964 -11.0352 -11.0352 -11.0350 -11.0350 -9.1362 -9.1362 -9.1358 -9.1358 -9.0832 -9.0832 -9.0826 -9.0826 -7.7412 -7.7412 -7.7384 -7.7384 -7.6960 -7.6960 -7.6933 -7.6933 -7.3501 -7.3501 -7.3483 -7.3483 -7.2703 -7.2703 -7.2684 -7.2684 -6.4506 -6.4506 -6.4490 -6.4490 -6.3947 -6.3947 -6.3937 -6.3937 -6.2091 -6.2091 -6.2081 -6.2081 -6.1375 -6.1375 -6.1362 -6.1362 -5.8964 -5.8964 -5.8960 -5.8960 -5.8174 -5.8174 -5.8159 -5.8159 -4.1508 -4.1508 -4.1502 -4.1502 -4.0744 -4.0744 -4.0738 -4.0738 -1.6284 -1.6284 -1.6277 -1.6277 -1.6074 -1.6074 -1.6068 -1.6068 -0.8950 -0.8950 -0.8940 -0.8940 -0.8619 -0.8619 -0.8613 -0.8613 0.5751 0.5751 0.5759 0.5759 0.6519 0.6519 0.6530 0.6530 2.0955 2.0955 2.0959 2.0959 2.1399 2.1399 2.1405 2.1405 4.0554 4.0554 4.0560 4.0560 4.1117 4.1117 4.1125 4.1125 4.4534 4.4534 4.4545 4.4545 4.5447 4.5447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.6825 ev ! total energy = -550.82374499 Ry Harris-Foulkes estimate = -550.82374499 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -363.96373830 Ry hartree contribution = 224.13184786 Ry xc contribution = -132.88606909 Ry ewald contribution = -278.10578546 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file N2O3.save init_run : 10.64s CPU 5.88s WALL ( 1 calls) electrons : 334.44s CPU 227.89s WALL ( 1 calls) Called by init_run: wfcinit : 9.96s CPU 5.45s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 281.90s CPU 199.70s WALL ( 17 calls) sum_band : 50.67s CPU 27.20s WALL ( 17 calls) v_of_rho : 0.38s CPU 0.19s WALL ( 18 calls) v_h : 0.02s CPU 0.01s WALL ( 18 calls) v_xc : 0.36s CPU 0.18s WALL ( 18 calls) newd : 0.87s CPU 0.45s WALL ( 18 calls) mix_rho : 0.38s CPU 0.19s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.26s WALL ( 630 calls) cegterg : 278.17s CPU 197.72s WALL ( 306 calls) Called by sum_band: sum_band:bec : 2.30s CPU 1.16s WALL ( 306 calls) addusdens : 0.58s CPU 0.32s WALL ( 17 calls) Called by *egterg: h_psi : 186.74s CPU 119.64s WALL ( 1209 calls) s_psi : 9.64s CPU 6.43s WALL ( 1209 calls) g_psi : 0.18s CPU 0.12s WALL ( 885 calls) cdiaghg : 61.60s CPU 54.84s WALL ( 1191 calls) cegterg:over : 8.87s CPU 8.44s WALL ( 885 calls) cegterg:upda : 7.63s CPU 5.34s WALL ( 885 calls) cegterg:last : 1.89s CPU 1.89s WALL ( 306 calls) cdiaghg:chol : 2.53s CPU 2.25s WALL ( 1191 calls) cdiaghg:inve : 1.78s CPU 1.73s WALL ( 1191 calls) cdiaghg:para : 4.26s CPU 3.93s WALL ( 2382 calls) Called by h_psi: h_psi:vloc : 163.41s CPU 104.33s WALL ( 1209 calls) h_psi:vnl : 22.95s CPU 15.05s WALL ( 1209 calls) add_vuspsi : 10.71s CPU 6.91s WALL ( 1209 calls) General routines calbec : 18.84s CPU 11.50s WALL ( 1515 calls) fft : 1.28s CPU 0.67s WALL ( 542 calls) ffts : 0.16s CPU 0.09s WALL ( 140 calls) fftw : 195.35s CPU 121.19s WALL ( 520464 calls) interpolate : 0.42s CPU 0.23s WALL ( 140 calls) Parallel routines fft_scatter : 140.02s CPU 88.28s WALL ( 521146 calls) PWSCF : 5m53.40s CPU 4m12.05s WALL This run was terminated on: 17:17:21 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=