Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:27 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 51 42 11 2839 2131 301 Max 52 43 12 2848 2151 308 Sum 3721 3077 839 204731 154007 21941 bravais-lattice index = 14 lattice parameter (alat) = 10.3519 a.u. unit-cell volume = 2078.1232 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 67.0000 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)= 10.351919 celldm(2)= 1.348485 celldm(3)= 1.389193 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 1.348485 0.000000 ) a(3) = ( 0.000000 0.000000 1.389193 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.741573 -0.000000 ) b(3) = ( 0.000000 0.000000 0.719842 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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) In 13.00 114.81800 In( 1.00) Na 9.00 22.98980 Na( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6945966 ) 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 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6742424 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6742424 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6945966 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.6945966 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6742424 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6742424 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6945966 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.2399474), wk = 0.0555556 k( 3) = ( 0.0000000 0.2471910 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2471910 0.2399474), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2399474), wk = 0.1111111 k( 7) = ( 0.2500000 0.2471910 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2471910 0.2399474), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2399474), wk = 0.0555556 k( 11) = ( -0.5000000 0.2471910 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2471910 0.2399474), wk = 0.1111111 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 = 0.1111111 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 = 0.2222222 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 = 0.1111111 Dense grid: 204731 G-vectors FFT dimensions: ( 60, 80, 90) Smooth grid: 154007 G-vectors FFT dimensions: ( 54, 75, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 542, 196) NL pseudopotentials 1.32 Mb ( 271, 320) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.02 Mb ( 2841) G-vector shells 0.01 Mb ( 1418) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.48 Mb ( 542, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 1.91 Mb ( 320, 2, 196) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 163.93121, renormalised to 164.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 68.5 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 total cpu time spent up to now is 30.6 secs total energy = -1510.46829853 Ry Harris-Foulkes estimate = -1515.23144210 Ry estimated scf accuracy < 6.16819043 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 4.3 total cpu time spent up to now is 49.1 secs total energy = -1510.87463245 Ry Harris-Foulkes estimate = -1517.21323973 Ry estimated scf accuracy < 15.89221661 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-03, avg # of iterations = 3.0 total cpu time spent up to now is 64.5 secs total energy = -1513.73063204 Ry Harris-Foulkes estimate = -1513.75753300 Ry estimated scf accuracy < 0.08865687 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-05, avg # of iterations = 5.2 total cpu time spent up to now is 83.2 secs total energy = -1513.74152501 Ry Harris-Foulkes estimate = -1513.75445561 Ry estimated scf accuracy < 0.02912037 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 4.6 total cpu time spent up to now is 98.3 secs total energy = -1513.74561996 Ry Harris-Foulkes estimate = -1513.74968281 Ry estimated scf accuracy < 0.01082113 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-06, avg # of iterations = 3.8 total cpu time spent up to now is 112.6 secs total energy = -1513.74728489 Ry Harris-Foulkes estimate = -1513.74741402 Ry estimated scf accuracy < 0.00030463 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 4.5 total cpu time spent up to now is 130.2 secs total energy = -1513.74752805 Ry Harris-Foulkes estimate = -1513.74754088 Ry estimated scf accuracy < 0.00004626 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-08, avg # of iterations = 3.2 total cpu time spent up to now is 144.0 secs total energy = -1513.74753362 Ry Harris-Foulkes estimate = -1513.74753439 Ry estimated scf accuracy < 0.00000502 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 3.7 total cpu time spent up to now is 160.9 secs total energy = -1513.74753653 Ry Harris-Foulkes estimate = -1513.74753723 Ry estimated scf accuracy < 0.00000273 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 172.2 secs total energy = -1513.74753646 Ry Harris-Foulkes estimate = -1513.74753668 Ry estimated scf accuracy < 0.00000067 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-10, avg # of iterations = 3.2 total cpu time spent up to now is 187.8 secs total energy = -1513.74753670 Ry Harris-Foulkes estimate = -1513.74753672 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-11, avg # of iterations = 3.5 total cpu time spent up to now is 201.5 secs total energy = -1513.74753670 Ry Harris-Foulkes estimate = -1513.74753671 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 3.2 total cpu time spent up to now is 217.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19243 PWs) bands (ev): -46.2586 -46.2586 -46.2572 -46.2572 -46.2511 -46.2511 -46.2500 -46.2500 -46.2392 -46.2392 -46.2380 -46.2380 -46.2319 -46.2319 -46.2309 -46.2309 -45.9626 -45.9626 -45.9625 -45.9625 -18.3926 -18.3926 -18.3852 -18.3852 -18.3733 -18.3733 -18.3661 -18.3661 -18.3606 -18.3606 -18.3453 -18.3453 -18.3110 -18.3110 -18.2944 -18.2944 -18.2158 -18.2158 -18.2133 -18.2133 -18.2098 -18.2098 -18.1903 -18.1903 -18.1794 -18.1794 -18.1657 -18.1657 -18.1509 -18.1509 -18.1393 -18.1393 -18.1337 -18.1337 -18.1131 -18.1131 -18.1040 -18.1040 -18.1002 -18.1002 -18.0656 -18.0656 -18.0631 -18.0631 -18.0493 -18.0493 -18.0386 -18.0386 -18.0189 -18.0189 -18.0112 -18.0112 -17.8591 -17.8591 -17.8554 -17.8554 -17.8514 -17.8514 -17.8441 -17.8441 -12.1502 -12.1502 -12.0315 -12.0315 -12.0066 -12.0066 -11.9952 -11.9952 -11.9661 -11.9661 -11.9513 -11.9513 -11.9400 -11.9400 -11.9156 -11.9156 -8.7598 -8.7598 -8.7552 -8.7552 -8.7335 -8.7335 -8.7282 -8.7282 -7.9612 -7.9612 -7.9538 -7.9538 -7.9345 -7.9345 -7.9263 -7.9263 -7.7801 -7.7801 -7.7739 -7.7739 -0.2834 -0.2834 -0.2073 -0.2073 1.5386 1.5386 1.6232 1.6232 1.7655 1.7655 1.7809 1.7809 1.9881 1.9881 2.1065 2.1065 2.2077 2.2077 2.3482 2.3482 2.6230 2.6230 2.7450 2.7450 2.7573 2.7573 2.9774 2.9774 3.0148 3.0148 3.0524 3.0524 3.0932 3.0932 3.1147 3.1147 3.2292 3.2292 3.2456 3.2456 3.2478 3.2478 3.3336 3.3336 3.3975 3.3975 3.4090 3.4090 5.2881 5.2881 8.0908 8.0908 8.8211 8.8211 8.9135 8.9135 9.0339 9.0339 9.1103 9.1103 9.3176 9.3176 9.3615 9.3615 10.9195 10.9195 11.0805 11.0805 11.1700 11.1700 11.7909 11.7909 12.3960 12.3960 12.6440 12.6441 12.6800 12.6800 12.7516 12.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2399 ( 19240 PWs) bands (ev): -46.2571 -46.2571 -46.2559 -46.2559 -46.2536 -46.2536 -46.2524 -46.2524 -46.2368 -46.2368 -46.2357 -46.2357 -46.2333 -46.2333 -46.2323 -46.2323 -45.9626 -45.9626 -45.9625 -45.9625 -18.3886 -18.3886 -18.3808 -18.3808 -18.3793 -18.3793 -18.3720 -18.3720 -18.3455 -18.3455 -18.3337 -18.3337 -18.3213 -18.3213 -18.3086 -18.3086 -18.2136 -18.2136 -18.2088 -18.2088 -18.2059 -18.2059 -18.1945 -18.1945 -18.1764 -18.1764 -18.1666 -18.1666 -18.1497 -18.1497 -18.1385 -18.1385 -18.1341 -18.1341 -18.1177 -18.1177 -18.1089 -18.1089 -18.1034 -18.1034 -18.0609 -18.0609 -18.0561 -18.0561 -18.0519 -18.0519 -18.0463 -18.0463 -18.0153 -18.0153 -18.0122 -18.0122 -17.8594 -17.8594 -17.8575 -17.8575 -17.8485 -17.8485 -17.8451 -17.8451 -12.1200 -12.1200 -12.0592 -12.0592 -11.9956 -11.9956 -11.9937 -11.9937 -11.9733 -11.9733 -11.9616 -11.9616 -11.9305 -11.9305 -11.9213 -11.9213 -8.7599 -8.7599 -8.7575 -8.7575 -8.7317 -8.7317 -8.7291 -8.7291 -7.9615 -7.9615 -7.9576 -7.9576 -7.9323 -7.9323 -7.9279 -7.9279 -7.7785 -7.7785 -7.7747 -7.7747 -0.2275 -0.2275 -0.1878 -0.1878 1.5758 1.5758 1.6681 1.6681 1.7003 1.7003 1.8481 1.8481 1.8845 1.8845 2.1399 2.1399 2.2837 2.2837 2.4924 2.4924 2.5700 2.5700 2.6880 2.6880 2.7306 2.7306 2.9473 2.9473 2.9832 2.9832 3.0057 3.0057 3.0697 3.0697 3.0910 3.0910 3.1035 3.1035 3.1408 3.1408 3.1990 3.1990 3.3277 3.3277 3.3435 3.3435 3.3882 3.3882 5.9765 5.9765 7.2477 7.2477 8.9029 8.9029 9.0221 9.0221 9.0709 9.0709 9.1598 9.1598 9.2777 9.2777 9.8438 9.8438 10.9885 10.9885 11.1100 11.1100 11.2976 11.2976 11.8377 11.8377 12.2607 12.2607 12.4914 12.4914 12.8143 12.8143 12.9841 12.9841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472-0.0000 ( 19264 PWs) bands (ev): -46.2583 -46.2583 -46.2576 -46.2576 -46.2509 -46.2509 -46.2503 -46.2503 -46.2389 -46.2389 -46.2383 -46.2383 -46.2317 -46.2317 -46.2312 -46.2312 -45.9626 -45.9626 -45.9625 -45.9625 -18.3908 -18.3908 -18.3873 -18.3873 -18.3719 -18.3719 -18.3685 -18.3685 -18.3560 -18.3560 -18.3485 -18.3485 -18.3050 -18.3050 -18.2968 -18.2968 -18.2160 -18.2160 -18.2138 -18.2138 -18.2036 -18.2036 -18.1942 -18.1942 -18.1771 -18.1771 -18.1691 -18.1691 -18.1492 -18.1492 -18.1413 -18.1413 -18.1310 -18.1310 -18.1192 -18.1192 -18.1038 -18.1038 -18.1020 -18.1020 -18.0652 -18.0652 -18.0640 -18.0640 -18.0470 -18.0470 -18.0419 -18.0419 -18.0162 -18.0162 -18.0125 -18.0125 -17.8579 -17.8579 -17.8561 -17.8561 -17.8499 -17.8499 -17.8462 -17.8462 -12.1163 -12.1163 -12.0495 -12.0495 -12.0082 -12.0082 -11.9891 -11.9891 -11.9680 -11.9680 -11.9538 -11.9538 -11.9396 -11.9396 -11.9290 -11.9290 -8.7595 -8.7595 -8.7571 -8.7571 -8.7328 -8.7328 -8.7298 -8.7298 -7.9614 -7.9614 -7.9575 -7.9575 -7.9334 -7.9334 -7.9285 -7.9285 -7.7796 -7.7796 -7.7755 -7.7755 -0.2310 -0.2310 -0.1901 -0.1901 1.6538 1.6538 1.7496 1.7496 1.7854 1.7854 1.8212 1.8212 1.8700 1.8700 2.1310 2.1310 2.2347 2.2347 2.4499 2.4499 2.4835 2.4835 2.6769 2.6769 2.7512 2.7512 2.9165 2.9165 2.9882 2.9882 3.0076 3.0076 3.0625 3.0625 3.0874 3.0874 3.1102 3.1102 3.1459 3.1459 3.2459 3.2459 3.2604 3.2604 3.3124 3.3124 3.3915 3.3915 5.9822 5.9822 7.2701 7.2701 8.7052 8.7052 8.8542 8.8542 9.1652 9.1652 9.2028 9.2028 9.3356 9.3356 9.9933 9.9933 10.9853 10.9853 11.1582 11.1582 11.3872 11.3872 11.9181 11.9181 12.3631 12.3631 12.5526 12.5526 12.7150 12.7150 12.8786 12.8786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2472 0.2399 ( 19254 PWs) bands (ev): -46.2568 -46.2568 -46.2562 -46.2562 -46.2533 -46.2533 -46.2527 -46.2527 -46.2365 -46.2365 -46.2360 -46.2360 -46.2331 -46.2331 -46.2326 -46.2326 -45.9626 -45.9626 -45.9625 -45.9625 -18.3870 -18.3870 -18.3829 -18.3829 -18.3777 -18.3777 -18.3739 -18.3739 -18.3421 -18.3421 -18.3364 -18.3364 -18.3160 -18.3160 -18.3100 -18.3100 -18.2140 -18.2140 -18.2089 -18.2089 -18.2048 -18.2048 -18.1945 -18.1945 -18.1722 -18.1722 -18.1638 -18.1638 -18.1538 -18.1538 -18.1454 -18.1454 -18.1296 -18.1296 -18.1190 -18.1190 -18.1115 -18.1115 -18.1057 -18.1057 -18.0603 -18.0603 -18.0578 -18.0578 -18.0504 -18.0504 -18.0476 -18.0476 -18.0146 -18.0146 -18.0122 -18.0122 -17.8592 -17.8592 -17.8583 -17.8583 -17.8473 -17.8473 -17.8456 -17.8456 -12.0898 -12.0898 -12.0416 -12.0416 -12.0190 -12.0190 -11.9905 -11.9905 -11.9823 -11.9823 -11.9721 -11.9721 -11.9303 -11.9303 -11.9262 -11.9262 -8.7610 -8.7610 -8.7594 -8.7594 -8.7314 -8.7314 -8.7290 -8.7290 -7.9644 -7.9644 -7.9615 -7.9615 -7.9306 -7.9306 -7.9282 -7.9282 -7.7788 -7.7788 -7.7750 -7.7750 -0.1802 -0.1802 -0.1588 -0.1588 1.6591 1.6591 1.6835 1.6835 1.7516 1.7516 1.8445 1.8445 1.9738 1.9738 2.1389 2.1389 2.3169 2.3169 2.4923 2.4923 2.5647 2.5647 2.6226 2.6226 2.6945 2.6945 2.7634 2.7634 2.9422 2.9422 2.9984 2.9984 3.0122 3.0122 3.0288 3.0288 3.0384 3.0384 3.1160 3.1160 3.2504 3.2504 3.2681 3.2681 3.3026 3.3026 3.3516 3.3516 6.4819 6.4819 7.3255 7.3255 7.9731 7.9731 8.3425 8.3425 9.4568 9.4568 9.6339 9.6339 9.8249 9.8249 9.9309 9.9309 11.1194 11.1194 11.2423 11.2423 11.6748 11.6748 12.0103 12.0103 12.2064 12.2064 12.5251 12.5251 12.8498 12.8499 13.1136 13.1136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 19213 PWs) bands (ev): -46.2559 -46.2559 -46.2546 -46.2546 -46.2485 -46.2485 -46.2474 -46.2474 -46.2418 -46.2418 -46.2407 -46.2407 -46.2346 -46.2346 -46.2336 -46.2336 -45.9626 -45.9626 -45.9625 -45.9625 -18.3827 -18.3827 -18.3822 -18.3822 -18.3634 -18.3634 -18.3622 -18.3622 -18.3481 -18.3481 -18.3401 -18.3401 -18.3099 -18.3099 -18.3002 -18.3002 -18.2144 -18.2144 -18.2075 -18.2075 -18.2033 -18.2033 -18.1839 -18.1839 -18.1693 -18.1693 -18.1632 -18.1632 -18.1511 -18.1511 -18.1422 -18.1422 -18.1298 -18.1298 -18.1182 -18.1182 -18.1103 -18.1103 -18.1047 -18.1047 -18.0836 -18.0836 -18.0813 -18.0813 -18.0609 -18.0609 -18.0521 -18.0521 -18.0174 -18.0174 -18.0124 -18.0124 -17.8586 -17.8586 -17.8561 -17.8561 -17.8502 -17.8502 -17.8451 -17.8451 -12.1242 -12.1242 -12.0210 -12.0210 -12.0137 -12.0137 -12.0010 -12.0010 -11.9817 -11.9817 -11.9470 -11.9470 -11.9398 -11.9398 -11.9168 -11.9168 -8.7570 -8.7570 -8.7539 -8.7539 -8.7337 -8.7337 -8.7300 -8.7300 -7.9575 -7.9575 -7.9527 -7.9527 -7.9336 -7.9336 -7.9285 -7.9285 -7.7825 -7.7825 -7.7775 -7.7775 -0.2874 -0.2874 -0.2287 -0.2287 1.4034 1.4034 1.4188 1.4188 1.5375 1.5375 1.9373 1.9373 1.9788 1.9788 2.0169 2.0169 2.2157 2.2157 2.4364 2.4364 2.7758 2.7758 2.8232 2.8232 2.8846 2.8846 2.9050 2.9050 3.0791 3.0791 3.0870 3.0870 3.1190 3.1190 3.1533 3.1533 3.1865 3.1865 3.2153 3.2153 3.2228 3.2228 3.2272 3.2272 3.2855 3.2855 3.4074 3.4074 5.9943 5.9943 8.1180 8.1180 8.5909 8.5909 9.1745 9.1745 9.2577 9.2577 9.4139 9.4139 9.6194 9.6194 9.6657 9.6657 10.1190 10.1190 10.5278 10.5278 11.4863 11.4863 11.5945 11.5945 11.6613 11.6613 12.0154 12.0154 12.6659 12.6659 13.0929 13.0931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2399 ( 19232 PWs) bands (ev): -46.2546 -46.2546 -46.2533 -46.2533 -46.2511 -46.2511 -46.2501 -46.2501 -46.2392 -46.2392 -46.2381 -46.2381 -46.2359 -46.2359 -46.2348 -46.2348 -45.9626 -45.9626 -45.9625 -45.9625 -18.3782 -18.3782 -18.3761 -18.3761 -18.3689 -18.3689 -18.3649 -18.3649 -18.3394 -18.3394 -18.3311 -18.3311 -18.3188 -18.3188 -18.3106 -18.3106 -18.2128 -18.2128 -18.2076 -18.2076 -18.1972 -18.1972 -18.1875 -18.1875 -18.1690 -18.1690 -18.1604 -18.1604 -18.1503 -18.1503 -18.1410 -18.1410 -18.1349 -18.1349 -18.1253 -18.1253 -18.1124 -18.1124 -18.1088 -18.1088 -18.0771 -18.0771 -18.0716 -18.0716 -18.0641 -18.0641 -18.0591 -18.0591 -18.0152 -18.0152 -18.0127 -18.0127 -17.8592 -17.8592 -17.8579 -17.8579 -17.8479 -17.8479 -17.8455 -17.8455 -12.0993 -12.0993 -12.0482 -12.0482 -12.0044 -12.0044 -11.9945 -11.9945 -11.9807 -11.9807 -11.9597 -11.9597 -11.9339 -11.9339 -11.9231 -11.9231 -8.7576 -8.7576 -8.7558 -8.7558 -8.7322 -8.7322 -8.7305 -8.7305 -7.9582 -7.9582 -7.9556 -7.9556 -7.9325 -7.9325 -7.9293 -7.9293 -7.7814 -7.7814 -7.7779 -7.7779 -0.2330 -0.2330 -0.2012 -0.2012 1.4670 1.4670 1.5016 1.5016 1.5697 1.5697 1.7755 1.7755 1.8298 1.8298 1.9390 1.9390 2.4330 2.4330 2.6102 2.6102 2.7182 2.7182 2.7364 2.7364 2.8170 2.8170 2.9163 2.9163 2.9301 2.9301 3.0418 3.0418 3.0610 3.0610 3.0789 3.0789 3.1203 3.1203 3.1590 3.1590 3.2853 3.2853 3.3176 3.3176 3.3410 3.3410 3.3849 3.3849 6.4798 6.4798 7.5213 7.5213 8.7210 8.7210 9.1869 9.1869 9.2875 9.2875 9.4063 9.4063 9.6037 9.6037 9.6447 9.6447 10.6016 10.6016 10.6692 10.6692 11.5947 11.5947 11.7201 11.7201 11.9148 11.9148 12.2005 12.2005 12.6019 12.6019 12.7492 12.7495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2472-0.0000 ( 19266 PWs) bands (ev): -46.2556 -46.2556 -46.2549 -46.2549 -46.2482 -46.2482 -46.2477 -46.2477 -46.2416 -46.2416 -46.2410 -46.2410 -46.2343 -46.2343 -46.2339 -46.2339 -45.9626 -45.9626 -45.9625 -45.9625 -18.3826 -18.3826 -18.3822 -18.3822 -18.3630 -18.3630 -18.3623 -18.3623 -18.3461 -18.3461 -18.3421 -18.3421 -18.3063 -18.3063 -18.3015 -18.3015 -18.2115 -18.2115 -18.2068 -18.2068 -18.2002 -18.2002 -18.1891 -18.1891 -18.1672 -18.1672 -18.1641 -18.1641 -18.1487 -18.1487 -18.1429 -18.1429 -18.1311 -18.1311 -18.1233 -18.1233 -18.1099 -18.1099 -18.1072 -18.1072 -18.0835 -18.0835 -18.0824 -18.0824 -18.0588 -18.0588 -18.0545 -18.0545 -18.0157 -18.0157 -18.0133 -18.0133 -17.8580 -17.8580 -17.8567 -17.8567 -17.8490 -17.8490 -17.8465 -17.8465 -12.0964 -12.0964 -12.0414 -12.0414 -12.0068 -12.0068 -11.9931 -11.9931 -11.9712 -11.9712 -11.9537 -11.9537 -11.9478 -11.9478 -11.9316 -11.9316 -8.7571 -8.7571 -8.7554 -8.7554 -8.7336 -8.7336 -8.7312 -8.7312 -7.9582 -7.9582 -7.9555 -7.9555 -7.9336 -7.9336 -7.9298 -7.9298 -7.7824 -7.7824 -7.7786 -7.7786 -0.2367 -0.2367 -0.2053 -0.2053 1.5000 1.5000 1.5246 1.5246 1.6394 1.6394 1.7852 1.7852 1.8473 1.8473 1.9370 1.9370 2.3923 2.3923 2.5915 2.5915 2.6537 2.6537 2.7466 2.7466 2.8676 2.8676 2.9019 2.9019 2.9166 2.9166 3.0175 3.0175 3.0686 3.0686 3.1152 3.1152 3.1433 3.1433 3.1507 3.1507 3.2435 3.2435 3.2734 3.2734 3.3059 3.3059 3.3628 3.3628 6.4887 6.4887 7.5366 7.5366 8.8682 8.8682 8.9351 8.9351 9.1869 9.1869 9.5303 9.5303 9.6598 9.6598 9.6681 9.6681 10.5023 10.5023 10.8885 10.8885 11.1484 11.1484 11.8857 11.8857 11.9071 11.9071 12.4248 12.4248 12.7174 12.7174 12.7918 12.7919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2472 0.2399 ( 19244 PWs) bands (ev): -46.2543 -46.2543 -46.2536 -46.2536 -46.2509 -46.2509 -46.2503 -46.2503 -46.2389 -46.2389 -46.2384 -46.2384 -46.2356 -46.2356 -46.2351 -46.2351 -45.9626 -45.9626 -45.9625 -45.9625 -18.3778 -18.3778 -18.3763 -18.3763 -18.3678 -18.3678 -18.3658 -18.3658 -18.3371 -18.3371 -18.3328 -18.3328 -18.3155 -18.3155 -18.3115 -18.3115 -18.2101 -18.2101 -18.2055 -18.2055 -18.1983 -18.1983 -18.1888 -18.1888 -18.1659 -18.1659 -18.1592 -18.1592 -18.1517 -18.1517 -18.1449 -18.1449 -18.1340 -18.1340 -18.1258 -18.1258 -18.1159 -18.1159 -18.1111 -18.1111 -18.0762 -18.0762 -18.0734 -18.0734 -18.0631 -18.0631 -18.0605 -18.0605 -18.0144 -18.0144 -18.0126 -18.0126 -17.8589 -17.8589 -17.8582 -17.8582 -17.8473 -17.8473 -17.8461 -17.8461 -12.0743 -12.0743 -12.0308 -12.0308 -12.0217 -12.0217 -11.9947 -11.9947 -11.9766 -11.9766 -11.9670 -11.9670 -11.9412 -11.9412 -11.9342 -11.9342 -8.7585 -8.7585 -8.7571 -8.7571 -8.7327 -8.7327 -8.7305 -8.7305 -7.9604 -7.9604 -7.9584 -7.9584 -7.9321 -7.9321 -7.9298 -7.9298 -7.7820 -7.7820 -7.7782 -7.7782 -0.1876 -0.1876 -0.1707 -0.1707 1.5204 1.5204 1.5749 1.5749 1.6483 1.6483 1.6854 1.6854 1.8872 1.8872 1.9440 1.9440 2.4166 2.4166 2.5483 2.5483 2.6357 2.6357 2.7232 2.7232 2.8137 2.8137 2.8555 2.8555 2.9673 2.9673 3.0292 3.0292 3.0599 3.0599 3.0751 3.0751 3.1021 3.1021 3.1176 3.1176 3.1993 3.1993 3.2492 3.2492 3.3034 3.3034 3.3474 3.3474 6.9107 6.9107 7.6299 7.6299 8.2880 8.2880 8.6938 8.6938 9.1453 9.1453 9.6361 9.6361 9.8864 9.8864 10.0268 10.0268 10.7492 10.7492 10.9242 10.9242 11.3279 11.3279 11.8150 11.8150 12.0295 12.0295 12.5982 12.5982 12.6676 12.6676 12.8286 12.8287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 19194 PWs) bands (ev): -46.2509 -46.2509 -46.2497 -46.2497 -46.2468 -46.2468 -46.2455 -46.2455 -46.2436 -46.2436 -46.2426 -46.2426 -46.2395 -46.2395 -46.2384 -46.2384 -45.9626 -45.9626 -45.9625 -45.9625 -18.3785 -18.3785 -18.3704 -18.3704 -18.3544 -18.3544 -18.3515 -18.3515 -18.3430 -18.3430 -18.3347 -18.3347 -18.3099 -18.3099 -18.3067 -18.3067 -18.2133 -18.2133 -18.1918 -18.1918 -18.1877 -18.1877 -18.1801 -18.1801 -18.1729 -18.1729 -18.1543 -18.1543 -18.1519 -18.1519 -18.1328 -18.1328 -18.1246 -18.1246 -18.1237 -18.1237 -18.1234 -18.1234 -18.1077 -18.1077 -18.1072 -18.1072 -18.1055 -18.1055 -18.0746 -18.0746 -18.0682 -18.0682 -18.0152 -18.0152 -18.0141 -18.0141 -17.8582 -17.8582 -17.8566 -17.8566 -17.8486 -17.8486 -17.8466 -17.8466 -12.0795 -12.0795 -12.0553 -12.0553 -11.9996 -11.9996 -11.9972 -11.9972 -11.9892 -11.9892 -11.9513 -11.9513 -11.9438 -11.9438 -11.9180 -11.9180 -8.7536 -8.7536 -8.7532 -8.7532 -8.7329 -8.7329 -8.7327 -8.7327 -7.9533 -7.9533 -7.9514 -7.9514 -7.9332 -7.9332 -7.9310 -7.9310 -7.7840 -7.7840 -7.7816 -7.7816 -0.2832 -0.2832 -0.2602 -0.2602 1.2526 1.2526 1.2631 1.2631 1.5848 1.5848 1.7612 1.7612 1.9655 1.9655 1.9874 1.9874 2.4276 2.4276 2.5717 2.5717 2.5836 2.5836 2.5934 2.5934 3.0101 3.0101 3.0426 3.0426 3.0706 3.0706 3.0857 3.0857 3.1715 3.1715 3.1984 3.1984 3.2118 3.2118 3.2240 3.2240 3.2250 3.2250 3.2353 3.2353 3.2586 3.2586 3.4089 3.4089 7.1729 7.1729 7.3442 7.3442 8.8219 8.8219 8.9024 8.9024 9.6827 9.6827 9.8925 9.8925 9.9240 9.9240 10.0348 10.0348 10.3845 10.3845 10.3942 10.3942 10.5424 10.5424 10.5863 10.5863 11.7068 11.7068 11.8309 11.8309 12.6014 12.6014 12.9960 12.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2399 ( 19204 PWs) bands (ev): -46.2501 -46.2501 -46.2490 -46.2490 -46.2482 -46.2482 -46.2471 -46.2471 -46.2422 -46.2422 -46.2410 -46.2410 -46.2403 -46.2403 -46.2391 -46.2391 -45.9626 -45.9626 -45.9625 -45.9625 -18.3708 -18.3708 -18.3660 -18.3660 -18.3581 -18.3581 -18.3552 -18.3552 -18.3361 -18.3361 -18.3281 -18.3281 -18.3170 -18.3170 -18.3143 -18.3143 -18.2095 -18.2095 -18.1981 -18.1981 -18.1818 -18.1818 -18.1770 -18.1770 -18.1735 -18.1735 -18.1555 -18.1555 -18.1543 -18.1543 -18.1476 -18.1476 -18.1301 -18.1301 -18.1268 -18.1268 -18.1162 -18.1162 -18.1106 -18.1106 -18.1001 -18.1001 -18.0886 -18.0886 -18.0820 -18.0820 -18.0735 -18.0735 -18.0147 -18.0147 -18.0131 -18.0131 -17.8591 -17.8591 -17.8581 -17.8581 -17.8471 -17.8471 -17.8461 -17.8461 -12.0648 -12.0648 -12.0485 -12.0485 -12.0099 -12.0099 -12.0013 -12.0013 -11.9853 -11.9853 -11.9586 -11.9586 -11.9399 -11.9399 -11.9240 -11.9240 -8.7552 -8.7552 -8.7541 -8.7541 -8.7324 -8.7324 -8.7323 -8.7323 -7.9547 -7.9547 -7.9536 -7.9536 -7.9333 -7.9333 -7.9308 -7.9308 -7.7838 -7.7838 -7.7811 -7.7811 -0.2340 -0.2340 -0.2194 -0.2194 1.3501 1.3501 1.3757 1.3757 1.5312 1.5312 1.7075 1.7075 1.7490 1.7490 1.7877 1.7877 2.5435 2.5435 2.6495 2.6495 2.7102 2.7102 2.7172 2.7172 2.9233 2.9233 3.0170 3.0170 3.0298 3.0298 3.0773 3.0773 3.0827 3.0827 3.1186 3.1186 3.1266 3.1266 3.1886 3.1886 3.2439 3.2439 3.2821 3.2821 3.3023 3.3023 3.3806 3.3806 7.5128 7.5128 7.5532 7.5532 8.4152 8.4152 8.6737 8.6737 9.4819 9.4819 9.8687 9.8687 9.8997 9.8997 10.2242 10.2242 10.2417 10.2417 10.7604 10.7604 10.9955 10.9955 11.4487 11.4487 11.5511 11.5511 12.0106 12.0106 12.1207 12.1207 12.6193 12.6194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2472 0.0000 ( 19224 PWs) bands (ev): -46.2506 -46.2506 -46.2501 -46.2501 -46.2465 -46.2465 -46.2459 -46.2459 -46.2433 -46.2433 -46.2428 -46.2428 -46.2392 -46.2392 -46.2387 -46.2387 -45.9626 -45.9626 -45.9625 -45.9625 -18.3768 -18.3768 -18.3728 -18.3728 -18.3531 -18.3531 -18.3517 -18.3517 -18.3408 -18.3408 -18.3366 -18.3366 -18.3085 -18.3085 -18.3069 -18.3069 -18.2059 -18.2059 -18.1942 -18.1942 -18.1847 -18.1847 -18.1788 -18.1788 -18.1758 -18.1758 -18.1627 -18.1627 -18.1443 -18.1443 -18.1351 -18.1351 -18.1261 -18.1261 -18.1245 -18.1245 -18.1196 -18.1196 -18.1119 -18.1119 -18.1091 -18.1091 -18.1083 -18.1083 -18.0728 -18.0728 -18.0698 -18.0698 -18.0147 -18.0147 -18.0141 -18.0141 -17.8579 -17.8579 -17.8571 -17.8571 -17.8481 -17.8481 -17.8471 -17.8471 -12.0648 -12.0648 -12.0471 -12.0471 -12.0049 -12.0049 -11.9842 -11.9842 -11.9776 -11.9776 -11.9676 -11.9676 -11.9495 -11.9495 -11.9348 -11.9348 -8.7545 -8.7545 -8.7537 -8.7537 -8.7344 -8.7344 -8.7328 -8.7328 -7.9550 -7.9550 -7.9534 -7.9534 -7.9344 -7.9344 -7.9313 -7.9313 -7.7849 -7.7849 -7.7818 -7.7818 -0.2362 -0.2362 -0.2270 -0.2270 1.3575 1.3575 1.3945 1.3945 1.6126 1.6126 1.6977 1.6977 1.7272 1.7272 1.8391 1.8391 2.5860 2.5860 2.5914 2.5914 2.7082 2.7082 2.7297 2.7297 2.9343 2.9343 2.9604 2.9604 3.0277 3.0277 3.0382 3.0382 3.1382 3.1382 3.1489 3.1489 3.1585 3.1585 3.1899 3.1899 3.2003 3.2003 3.2491 3.2491 3.2535 3.2535 3.3013 3.3013 7.4501 7.4501 7.6278 7.6278 8.4875 8.4875 8.8552 8.8552 9.4313 9.4313 9.7491 9.7491 9.7662 9.7662 10.0737 10.0737 10.3049 10.3049 10.6896 10.6896 10.9957 10.9957 11.2674 11.2674 11.8713 11.8713 11.9438 11.9438 12.0906 12.0906 12.9451 12.9455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2472 0.2399 ( 19236 PWs) bands (ev): -46.2499 -46.2499 -46.2493 -46.2493 -46.2479 -46.2479 -46.2474 -46.2474 -46.2419 -46.2419 -46.2413 -46.2413 -46.2400 -46.2400 -46.2394 -46.2394 -45.9626 -45.9626 -45.9625 -45.9625 -18.3697 -18.3697 -18.3670 -18.3670 -18.3571 -18.3571 -18.3551 -18.3551 -18.3344 -18.3344 -18.3304 -18.3304 -18.3160 -18.3160 -18.3139 -18.3139 -18.2032 -18.2032 -18.1942 -18.1942 -18.1843 -18.1843 -18.1772 -18.1772 -18.1728 -18.1728 -18.1621 -18.1621 -18.1534 -18.1534 -18.1494 -18.1494 -18.1280 -18.1280 -18.1246 -18.1246 -18.1194 -18.1194 -18.1146 -18.1146 -18.0981 -18.0981 -18.0926 -18.0926 -18.0800 -18.0800 -18.0757 -18.0757 -18.0141 -18.0141 -18.0128 -18.0128 -17.8587 -17.8587 -17.8582 -17.8582 -17.8471 -17.8471 -17.8466 -17.8466 -12.0514 -12.0514 -12.0380 -12.0380 -12.0021 -12.0021 -11.9942 -11.9942 -11.9831 -11.9831 -11.9670 -11.9670 -11.9530 -11.9530 -11.9402 -11.9402 -8.7560 -8.7560 -8.7545 -8.7545 -8.7340 -8.7340 -8.7323 -8.7323 -7.9559 -7.9559 -7.9551 -7.9551 -7.9344 -7.9344 -7.9316 -7.9316 -7.7850 -7.7850 -7.7813 -7.7813 -0.1919 -0.1919 -0.1858 -0.1858 1.4322 1.4322 1.4352 1.4352 1.5721 1.5721 1.6030 1.6030 1.7734 1.7734 1.8109 1.8109 2.5094 2.5094 2.5427 2.5427 2.7478 2.7478 2.7984 2.7984 2.8973 2.8973 2.9199 2.9199 2.9425 2.9425 3.0087 3.0087 3.0996 3.0996 3.1061 3.1061 3.1779 3.1779 3.1997 3.1997 3.2167 3.2167 3.2249 3.2249 3.2784 3.2784 3.2959 3.2959 7.7915 7.7915 7.8681 7.8681 8.7019 8.7019 8.7402 8.7402 9.1360 9.1360 9.2085 9.2085 9.6028 9.6028 9.7645 9.7645 11.0114 11.0114 11.1723 11.1723 11.3451 11.3451 11.5136 11.5136 11.8249 11.8249 12.1363 12.1363 12.4155 12.4155 12.5510 12.5510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8554 ev ! total energy = -1513.74753671 Ry Harris-Foulkes estimate = -1513.74753671 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -967.26199656 Ry hartree contribution = 558.50232947 Ry xc contribution = -301.23546109 Ry ewald contribution = -803.75240853 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Na5InO4.save init_run : 4.94s CPU 6.59s WALL ( 1 calls) electrons : 202.28s CPU 204.06s WALL ( 1 calls) Called by init_run: wfcinit : 4.31s CPU 4.39s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 177.13s CPU 178.58s WALL ( 13 calls) sum_band : 23.99s CPU 24.27s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.12s WALL ( 14 calls) newd : 0.90s CPU 0.93s WALL ( 14 calls) mix_rho : 0.10s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.23s WALL ( 324 calls) cegterg : 174.50s CPU 175.86s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.97s WALL ( 156 calls) addusdens : 0.67s CPU 0.67s WALL ( 13 calls) Called by *egterg: h_psi : 107.76s CPU 108.97s WALL ( 763 calls) s_psi : 9.57s CPU 9.52s WALL ( 763 calls) g_psi : 0.15s CPU 0.16s WALL ( 595 calls) cdiaghg : 38.80s CPU 38.89s WALL ( 751 calls) cegterg:over : 8.05s CPU 8.15s WALL ( 595 calls) cegterg:upda : 5.92s CPU 6.00s WALL ( 595 calls) cegterg:last : 2.59s CPU 2.60s WALL ( 156 calls) cdiaghg:chol : 2.01s CPU 2.03s WALL ( 751 calls) cdiaghg:inve : 1.56s CPU 1.55s WALL ( 751 calls) cdiaghg:para : 3.12s CPU 3.16s WALL ( 1502 calls) Called by h_psi: h_psi:vloc : 93.52s CPU 94.65s WALL ( 763 calls) h_psi:vnl : 13.86s CPU 13.95s WALL ( 763 calls) add_vuspsi : 6.52s CPU 6.56s WALL ( 763 calls) General routines calbec : 10.22s CPU 10.28s WALL ( 919 calls) fft : 0.30s CPU 0.31s WALL ( 418 calls) ffts : 0.06s CPU 0.07s WALL ( 108 calls) fftw : 107.61s CPU 109.12s WALL ( 371200 calls) interpolate : 0.15s CPU 0.15s WALL ( 108 calls) Parallel routines fft_scatter : 56.11s CPU 56.24s WALL ( 371726 calls) PWSCF : 3m36.24s CPU 3m47.37s WALL This run was terminated on: 5:35:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=