Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:52:24 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 Sn.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 47 34 9 3335 2060 291 Max 48 35 10 3342 2109 298 Sum 3399 2475 665 240309 149997 21059 bravais-lattice index = 14 lattice parameter (alat) = 12.8791 a.u. unit-cell volume = 3336.6531 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 200.00 number of Kohn-Sham states= 240 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 263.0000 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)= 12.879087 celldm(2)= 1.000000 celldm(3)= 1.598164 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.211793 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.211793 0.977315 0.000000 ) a(3) = ( 0.000000 0.000000 1.598164 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.216709 -0.000000 ) b(2) = ( 0.000000 1.023212 -0.000000 ) b(3) = ( 0.000000 0.000000 0.625718 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.7990821 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7990821 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2085727), wk = 0.0740741 k( 3) = ( 0.0000000 0.3410706 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3410706 0.2085727), wk = 0.1481481 k( 5) = ( 0.3333333 0.0722362 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0722362 0.2085727), wk = 0.1481481 k( 7) = ( 0.3333333 0.4133068 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4133068 0.2085727), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2688344 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2688344 0.2085727), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 240309 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 149997 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.01 Mb ( 550, 240) NL pseudopotentials 2.28 Mb ( 275, 544) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3337) G-vector shells 0.01 Mb ( 1676) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.06 Mb ( 550, 960) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 3.98 Mb ( 544, 2, 240) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 199.94346, renormalised to 200.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 73.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.65E-05, avg # of iterations = 9.5 total cpu time spent up to now is 77.8 secs total energy = -2051.06592425 Ry Harris-Foulkes estimate = -2051.10215658 Ry estimated scf accuracy < 0.09441287 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 3.6 total cpu time spent up to now is 100.8 secs total energy = -2051.07345876 Ry Harris-Foulkes estimate = -2051.09747738 Ry estimated scf accuracy < 0.04439757 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-05, avg # of iterations = 3.2 total cpu time spent up to now is 120.9 secs total energy = -2051.08513864 Ry Harris-Foulkes estimate = -2051.08970797 Ry estimated scf accuracy < 0.01089846 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.45E-06, avg # of iterations = 2.6 total cpu time spent up to now is 139.5 secs total energy = -2051.08718322 Ry Harris-Foulkes estimate = -2051.08803832 Ry estimated scf accuracy < 0.00172510 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-07, avg # of iterations = 4.4 total cpu time spent up to now is 159.9 secs total energy = -2051.08761321 Ry Harris-Foulkes estimate = -2051.08783464 Ry estimated scf accuracy < 0.00058677 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-07, avg # of iterations = 2.0 total cpu time spent up to now is 176.3 secs total energy = -2051.08771977 Ry Harris-Foulkes estimate = -2051.08771989 Ry estimated scf accuracy < 0.00000414 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-09, avg # of iterations = 4.0 total cpu time spent up to now is 202.0 secs total energy = -2051.08772214 Ry Harris-Foulkes estimate = -2051.08772246 Ry estimated scf accuracy < 0.00000081 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-10, avg # of iterations = 3.1 total cpu time spent up to now is 221.0 secs total energy = -2051.08772230 Ry Harris-Foulkes estimate = -2051.08772236 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-11, avg # of iterations = 3.0 total cpu time spent up to now is 239.6 secs total energy = -2051.08772234 Ry Harris-Foulkes estimate = -2051.08772234 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-12, avg # of iterations = 3.0 total cpu time spent up to now is 258.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18719 PWs) bands (ev): -26.1528 -26.1528 -26.1525 -26.1525 -26.1467 -26.1467 -26.1467 -26.1467 -25.9795 -25.9795 -25.9795 -25.9795 -12.3340 -12.3340 -12.3337 -12.3337 -12.3316 -12.3316 -12.3270 -12.3270 -12.3181 -12.3181 -12.3145 -12.3145 -12.2953 -12.2953 -12.2926 -12.2926 -12.2901 -12.2901 -12.2885 -12.2885 -12.2768 -12.2768 -12.2744 -12.2744 -12.2636 -12.2636 -12.2625 -12.2625 -12.2560 -12.2560 -12.2543 -12.2543 -12.2438 -12.2438 -12.2423 -12.2423 -12.2355 -12.2355 -12.2352 -12.2352 -11.3337 -11.3337 -11.3314 -11.3314 -11.3263 -11.3263 -11.3227 -11.3227 -11.3079 -11.3079 -11.3016 -11.3016 -11.2914 -11.2914 -11.2866 -11.2866 -11.2847 -11.2847 -11.2797 -11.2797 -11.2714 -11.2714 -11.2712 -11.2712 -11.2615 -11.2615 -11.2553 -11.2553 -11.2478 -11.2478 -11.2432 -11.2432 -11.2362 -11.2362 -11.2351 -11.2351 -11.2088 -11.2088 -11.2080 -11.2080 -11.1885 -11.1885 -11.1867 -11.1867 -11.1768 -11.1768 -11.1695 -11.1695 -11.1658 -11.1658 -11.1633 -11.1633 -11.1498 -11.1498 -11.1470 -11.1470 -11.1426 -11.1426 -11.1399 -11.1399 -8.9990 -8.9990 -8.9896 -8.9896 -8.9690 -8.9690 -8.9665 -8.9665 -8.8227 -8.8227 -8.8135 -8.8135 -7.8818 -7.8818 -7.8767 -7.8767 -7.8607 -7.8607 -7.8578 -7.8578 -7.8520 -7.8520 -7.8444 -7.8444 -7.8109 -7.8109 -7.8001 -7.8001 -7.6954 -7.6954 -7.6831 -7.6831 -7.6771 -7.6771 -7.6743 -7.6743 -0.4643 -0.4643 -0.0202 -0.0202 1.6538 1.6538 2.5392 2.5392 2.5658 2.5658 2.7156 2.7156 2.9589 2.9589 3.4207 3.4207 4.0769 4.0769 4.1471 4.1471 5.7153 5.7153 6.1051 6.1051 6.5730 6.5730 6.7249 6.7249 7.0254 7.0254 7.1572 7.1572 7.2519 7.2519 7.6410 7.6410 7.7237 7.7237 7.7542 7.7542 7.8395 7.8395 8.4400 8.4400 8.5588 8.5588 8.7713 8.7713 9.2208 9.2208 9.4109 9.4109 9.5010 9.5010 10.2306 10.2306 10.2699 10.2699 10.9119 10.9119 11.0446 11.0446 11.0623 11.0623 11.2665 11.2665 11.4538 11.4538 11.6118 11.6118 12.0254 12.0254 12.1163 12.1163 12.3559 12.3559 12.3666 12.3666 12.4857 12.4857 12.6748 12.6748 12.9232 12.9232 12.9509 12.9509 12.9966 12.9966 13.0292 13.0292 13.1827 13.1829 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.7872 0.7872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2086 ( 18728 PWs) bands (ev): -26.1527 -26.1527 -26.1525 -26.1525 -26.1467 -26.1467 -26.1467 -26.1467 -25.9795 -25.9795 -25.9795 -25.9795 -12.3339 -12.3339 -12.3338 -12.3338 -12.3308 -12.3308 -12.3287 -12.3287 -12.3166 -12.3166 -12.3150 -12.3150 -12.2944 -12.2944 -12.2932 -12.2932 -12.2897 -12.2897 -12.2889 -12.2889 -12.2764 -12.2764 -12.2752 -12.2752 -12.2633 -12.2633 -12.2628 -12.2628 -12.2555 -12.2555 -12.2546 -12.2546 -12.2434 -12.2434 -12.2427 -12.2427 -12.2354 -12.2354 -12.2352 -12.2352 -11.3329 -11.3329 -11.3309 -11.3309 -11.3260 -11.3260 -11.3232 -11.3232 -11.3072 -11.3072 -11.3042 -11.3042 -11.2909 -11.2909 -11.2889 -11.2889 -11.2825 -11.2825 -11.2806 -11.2806 -11.2707 -11.2707 -11.2697 -11.2697 -11.2609 -11.2609 -11.2576 -11.2576 -11.2466 -11.2466 -11.2443 -11.2443 -11.2359 -11.2359 -11.2354 -11.2354 -11.2082 -11.2082 -11.2078 -11.2078 -11.1879 -11.1879 -11.1869 -11.1869 -11.1752 -11.1752 -11.1716 -11.1716 -11.1647 -11.1647 -11.1637 -11.1637 -11.1493 -11.1493 -11.1478 -11.1478 -11.1421 -11.1421 -11.1407 -11.1407 -8.9966 -8.9966 -8.9919 -8.9919 -8.9683 -8.9683 -8.9671 -8.9671 -8.8204 -8.8204 -8.8157 -8.8157 -7.8805 -7.8805 -7.8779 -7.8779 -7.8577 -7.8577 -7.8556 -7.8556 -7.8533 -7.8533 -7.8485 -7.8485 -7.8083 -7.8083 -7.8029 -7.8029 -7.6923 -7.6923 -7.6861 -7.6861 -7.6764 -7.6764 -7.6750 -7.6750 -0.3688 -0.3688 -0.1502 -0.1502 1.8409 1.8409 2.2886 2.2886 2.5458 2.5458 2.5592 2.5592 3.2380 3.2380 3.3928 3.3928 4.1252 4.1252 4.1640 4.1640 6.0580 6.0580 6.2372 6.2372 6.5381 6.5381 6.6147 6.6147 6.8885 6.8885 7.0412 7.0412 7.0630 7.0630 7.1324 7.1324 7.8373 7.8373 7.8643 7.8643 8.1889 8.1889 8.2549 8.2549 8.2839 8.2839 8.6545 8.6545 9.3995 9.3995 9.5362 9.5362 9.7099 9.7099 10.0667 10.0667 10.3452 10.3452 10.6778 10.6778 11.0098 11.0098 11.4534 11.4534 11.4662 11.4662 11.9101 11.9101 12.0308 12.0308 12.1146 12.1146 12.1623 12.1623 12.3811 12.3811 12.5465 12.5465 12.5671 12.5671 12.7005 12.7005 12.8256 12.8256 12.8383 12.8383 12.8886 12.8886 12.9608 12.9608 13.0739 13.0740 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.2181 0.2181 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3411-0.0000 ( 18750 PWs) bands (ev): -26.1516 -26.1516 -26.1513 -26.1513 -26.1479 -26.1479 -26.1478 -26.1478 -25.9795 -25.9795 -25.9795 -25.9795 -12.3338 -12.3338 -12.3333 -12.3333 -12.3302 -12.3302 -12.3274 -12.3274 -12.3169 -12.3169 -12.3140 -12.3140 -12.2951 -12.2951 -12.2926 -12.2926 -12.2892 -12.2892 -12.2884 -12.2884 -12.2764 -12.2764 -12.2740 -12.2740 -12.2634 -12.2634 -12.2629 -12.2629 -12.2561 -12.2561 -12.2548 -12.2548 -12.2432 -12.2432 -12.2424 -12.2424 -12.2369 -12.2369 -12.2359 -12.2359 -11.3324 -11.3324 -11.3287 -11.3287 -11.3260 -11.3260 -11.3225 -11.3225 -11.3074 -11.3074 -11.3022 -11.3022 -11.2902 -11.2902 -11.2867 -11.2867 -11.2837 -11.2837 -11.2788 -11.2788 -11.2719 -11.2719 -11.2706 -11.2706 -11.2621 -11.2621 -11.2555 -11.2555 -11.2461 -11.2461 -11.2439 -11.2439 -11.2378 -11.2378 -11.2348 -11.2348 -11.2096 -11.2096 -11.2081 -11.2081 -11.1888 -11.1888 -11.1862 -11.1862 -11.1773 -11.1773 -11.1717 -11.1717 -11.1688 -11.1688 -11.1657 -11.1657 -11.1521 -11.1521 -11.1491 -11.1491 -11.1434 -11.1434 -11.1416 -11.1416 -8.9921 -8.9921 -8.9844 -8.9844 -8.9739 -8.9739 -8.9715 -8.9715 -8.8228 -8.8228 -8.8157 -8.8157 -7.8745 -7.8745 -7.8722 -7.8722 -7.8653 -7.8653 -7.8540 -7.8540 -7.8467 -7.8467 -7.8409 -7.8409 -7.8191 -7.8191 -7.8149 -7.8149 -7.6911 -7.6911 -7.6849 -7.6849 -7.6762 -7.6762 -7.6749 -7.6749 -0.2415 -0.2415 0.0109 0.0109 1.8328 1.8328 2.1587 2.1587 2.2440 2.2440 2.5992 2.5992 2.8453 2.8453 3.4204 3.4204 3.9688 3.9688 4.2662 4.2662 6.0664 6.0664 6.5237 6.5237 6.5505 6.5505 6.8857 6.8857 6.9767 6.9767 7.4021 7.4021 7.4825 7.4825 7.5692 7.5692 7.6716 7.6716 7.9248 7.9248 8.0407 8.0407 8.2558 8.2558 8.5658 8.5658 8.7139 8.7139 9.2021 9.2021 9.4770 9.4770 9.9975 9.9975 10.1330 10.1330 10.2035 10.2035 10.2641 10.2641 10.6437 10.6437 10.7899 10.7899 11.0290 11.0290 11.2328 11.2328 11.6333 11.6333 11.7152 11.7152 11.7774 11.7774 11.9834 11.9834 12.2142 12.2142 12.3804 12.3804 12.4584 12.4584 12.5128 12.5128 12.7982 12.7982 13.1248 13.1248 13.1422 13.1422 13.2098 13.2099 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9559 0.9559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3411 0.2086 ( 18733 PWs) bands (ev): -26.1515 -26.1515 -26.1514 -26.1514 -26.1479 -26.1479 -26.1478 -26.1478 -25.9795 -25.9795 -25.9795 -25.9795 -12.3337 -12.3337 -12.3335 -12.3335 -12.3298 -12.3298 -12.3285 -12.3285 -12.3159 -12.3159 -12.3144 -12.3144 -12.2943 -12.2943 -12.2930 -12.2930 -12.2890 -12.2890 -12.2886 -12.2886 -12.2760 -12.2760 -12.2747 -12.2747 -12.2633 -12.2633 -12.2630 -12.2630 -12.2559 -12.2559 -12.2549 -12.2549 -12.2430 -12.2430 -12.2426 -12.2426 -12.2367 -12.2367 -12.2360 -12.2360 -11.3315 -11.3315 -11.3283 -11.3283 -11.3259 -11.3259 -11.3226 -11.3226 -11.3071 -11.3071 -11.3046 -11.3046 -11.2902 -11.2902 -11.2885 -11.2885 -11.2813 -11.2813 -11.2794 -11.2794 -11.2713 -11.2713 -11.2701 -11.2701 -11.2607 -11.2607 -11.2569 -11.2569 -11.2461 -11.2461 -11.2447 -11.2447 -11.2372 -11.2372 -11.2356 -11.2356 -11.2090 -11.2090 -11.2080 -11.2080 -11.1879 -11.1879 -11.1865 -11.1865 -11.1762 -11.1762 -11.1736 -11.1736 -11.1678 -11.1678 -11.1659 -11.1659 -11.1516 -11.1516 -11.1499 -11.1499 -11.1434 -11.1434 -11.1419 -11.1419 -8.9901 -8.9901 -8.9862 -8.9862 -8.9733 -8.9733 -8.9721 -8.9721 -8.8211 -8.8211 -8.8175 -8.8175 -7.8747 -7.8747 -7.8714 -7.8714 -7.8623 -7.8623 -7.8561 -7.8561 -7.8460 -7.8460 -7.8429 -7.8429 -7.8183 -7.8183 -7.8158 -7.8158 -7.6908 -7.6908 -7.6872 -7.6872 -7.6752 -7.6752 -7.6742 -7.6742 -0.1778 -0.1778 -0.0505 -0.0505 1.8507 1.8507 2.0368 2.0368 2.2926 2.2926 2.4192 2.4192 3.1674 3.1674 3.3826 3.3826 4.0467 4.0467 4.2109 4.2109 6.0534 6.0534 6.2499 6.2499 6.6991 6.6991 6.9577 6.9577 7.1132 7.1132 7.3073 7.3073 7.4319 7.4319 7.4934 7.4934 7.7421 7.7421 7.9765 7.9765 8.1344 8.1344 8.3143 8.3143 8.4308 8.4308 8.7421 8.7421 9.0037 9.0037 9.3725 9.3725 9.5095 9.5095 9.8697 9.8697 10.3745 10.3745 10.4840 10.4840 10.7290 10.7290 10.9599 10.9599 11.1886 11.1886 11.4929 11.4929 11.6792 11.6792 11.7820 11.7820 11.9903 11.9903 12.0891 12.0891 12.4651 12.4651 12.5557 12.5557 12.5800 12.5800 12.7102 12.7102 12.8002 12.8002 12.8543 12.8543 12.9617 12.9617 13.1205 13.1206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6641 0.6641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0722-0.0000 ( 18750 PWs) bands (ev): -26.1516 -26.1516 -26.1513 -26.1513 -26.1479 -26.1479 -26.1478 -26.1478 -25.9795 -25.9795 -25.9795 -25.9795 -12.3338 -12.3338 -12.3333 -12.3333 -12.3302 -12.3302 -12.3274 -12.3274 -12.3169 -12.3169 -12.3140 -12.3140 -12.2951 -12.2951 -12.2926 -12.2926 -12.2892 -12.2892 -12.2884 -12.2884 -12.2764 -12.2764 -12.2740 -12.2740 -12.2634 -12.2634 -12.2629 -12.2629 -12.2561 -12.2561 -12.2548 -12.2548 -12.2432 -12.2432 -12.2424 -12.2424 -12.2369 -12.2369 -12.2359 -12.2359 -11.3324 -11.3324 -11.3287 -11.3287 -11.3260 -11.3260 -11.3225 -11.3225 -11.3074 -11.3074 -11.3022 -11.3022 -11.2902 -11.2902 -11.2867 -11.2867 -11.2837 -11.2837 -11.2788 -11.2788 -11.2719 -11.2719 -11.2706 -11.2706 -11.2621 -11.2621 -11.2555 -11.2555 -11.2461 -11.2461 -11.2439 -11.2439 -11.2378 -11.2378 -11.2348 -11.2348 -11.2096 -11.2096 -11.2081 -11.2081 -11.1888 -11.1888 -11.1862 -11.1862 -11.1773 -11.1773 -11.1717 -11.1717 -11.1688 -11.1688 -11.1657 -11.1657 -11.1521 -11.1521 -11.1491 -11.1491 -11.1434 -11.1434 -11.1416 -11.1416 -8.9921 -8.9921 -8.9844 -8.9844 -8.9739 -8.9739 -8.9715 -8.9715 -8.8228 -8.8228 -8.8157 -8.8157 -7.8745 -7.8745 -7.8722 -7.8722 -7.8653 -7.8653 -7.8540 -7.8540 -7.8467 -7.8467 -7.8409 -7.8409 -7.8191 -7.8191 -7.8149 -7.8149 -7.6911 -7.6911 -7.6849 -7.6849 -7.6762 -7.6762 -7.6749 -7.6749 -0.2415 -0.2415 0.0109 0.0109 1.8328 1.8328 2.1587 2.1587 2.2440 2.2440 2.5992 2.5992 2.8453 2.8453 3.4204 3.4204 3.9688 3.9688 4.2662 4.2662 6.0664 6.0664 6.5237 6.5237 6.5505 6.5505 6.8857 6.8857 6.9767 6.9767 7.4021 7.4021 7.4825 7.4825 7.5692 7.5692 7.6716 7.6716 7.9248 7.9248 8.0407 8.0407 8.2558 8.2558 8.5658 8.5658 8.7139 8.7139 9.2021 9.2021 9.4770 9.4770 9.9975 9.9975 10.1330 10.1330 10.2035 10.2035 10.2641 10.2641 10.6437 10.6437 10.7899 10.7899 11.0290 11.0290 11.2328 11.2328 11.6333 11.6333 11.7152 11.7152 11.7774 11.7774 11.9834 11.9834 12.2142 12.2142 12.3804 12.3804 12.4584 12.4584 12.5128 12.5128 12.7982 12.7982 13.1248 13.1253 13.1422 13.1423 13.2098 13.2099 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9559 0.9559 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0722 0.2086 ( 18733 PWs) bands (ev): -26.1515 -26.1515 -26.1514 -26.1514 -26.1479 -26.1479 -26.1478 -26.1478 -25.9795 -25.9795 -25.9795 -25.9795 -12.3337 -12.3337 -12.3335 -12.3335 -12.3298 -12.3298 -12.3285 -12.3285 -12.3159 -12.3159 -12.3144 -12.3144 -12.2943 -12.2943 -12.2930 -12.2930 -12.2890 -12.2890 -12.2886 -12.2886 -12.2760 -12.2760 -12.2747 -12.2747 -12.2633 -12.2633 -12.2630 -12.2630 -12.2559 -12.2559 -12.2549 -12.2549 -12.2430 -12.2430 -12.2426 -12.2426 -12.2367 -12.2367 -12.2360 -12.2360 -11.3315 -11.3315 -11.3283 -11.3283 -11.3259 -11.3259 -11.3226 -11.3226 -11.3071 -11.3071 -11.3046 -11.3046 -11.2902 -11.2902 -11.2885 -11.2885 -11.2813 -11.2813 -11.2794 -11.2794 -11.2713 -11.2713 -11.2701 -11.2701 -11.2607 -11.2607 -11.2569 -11.2569 -11.2461 -11.2461 -11.2447 -11.2447 -11.2372 -11.2372 -11.2356 -11.2356 -11.2090 -11.2090 -11.2080 -11.2080 -11.1879 -11.1879 -11.1865 -11.1865 -11.1762 -11.1762 -11.1736 -11.1736 -11.1678 -11.1678 -11.1659 -11.1659 -11.1516 -11.1516 -11.1499 -11.1499 -11.1434 -11.1434 -11.1419 -11.1419 -8.9901 -8.9901 -8.9862 -8.9862 -8.9733 -8.9733 -8.9721 -8.9721 -8.8211 -8.8211 -8.8175 -8.8175 -7.8747 -7.8747 -7.8714 -7.8714 -7.8623 -7.8623 -7.8561 -7.8561 -7.8460 -7.8460 -7.8429 -7.8429 -7.8183 -7.8183 -7.8158 -7.8158 -7.6908 -7.6908 -7.6872 -7.6872 -7.6752 -7.6752 -7.6742 -7.6742 -0.1778 -0.1778 -0.0505 -0.0505 1.8507 1.8507 2.0368 2.0368 2.2926 2.2926 2.4192 2.4192 3.1674 3.1674 3.3826 3.3826 4.0467 4.0467 4.2109 4.2109 6.0534 6.0534 6.2499 6.2499 6.6991 6.6991 6.9577 6.9577 7.1132 7.1132 7.3073 7.3073 7.4319 7.4319 7.4934 7.4934 7.7421 7.7421 7.9766 7.9766 8.1344 8.1344 8.3143 8.3143 8.4308 8.4308 8.7421 8.7421 9.0037 9.0037 9.3725 9.3725 9.5095 9.5095 9.8697 9.8697 10.3745 10.3745 10.4840 10.4840 10.7290 10.7290 10.9599 10.9599 11.1886 11.1886 11.4929 11.4929 11.6792 11.6792 11.7820 11.7820 11.9903 11.9903 12.0891 12.0891 12.4651 12.4651 12.5557 12.5557 12.5800 12.5800 12.7102 12.7102 12.8002 12.8002 12.8543 12.8543 12.9617 12.9617 13.1205 13.1206 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6641 0.6641 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4133-0.0000 ( 18748 PWs) bands (ev): -26.1500 -26.1500 -26.1498 -26.1498 -26.1494 -26.1494 -26.1492 -26.1492 -25.9795 -25.9795 -25.9795 -25.9795 -12.3336 -12.3336 -12.3329 -12.3329 -12.3291 -12.3291 -12.3278 -12.3278 -12.3157 -12.3157 -12.3133 -12.3133 -12.2947 -12.2947 -12.2923 -12.2923 -12.2889 -12.2889 -12.2881 -12.2881 -12.2760 -12.2760 -12.2737 -12.2737 -12.2637 -12.2637 -12.2634 -12.2634 -12.2557 -12.2557 -12.2553 -12.2553 -12.2429 -12.2429 -12.2427 -12.2427 -12.2376 -12.2376 -12.2365 -12.2365 -11.3307 -11.3307 -11.3287 -11.3287 -11.3242 -11.3242 -11.3219 -11.3219 -11.3072 -11.3072 -11.3027 -11.3027 -11.2898 -11.2898 -11.2866 -11.2866 -11.2836 -11.2836 -11.2781 -11.2781 -11.2722 -11.2722 -11.2700 -11.2700 -11.2612 -11.2612 -11.2549 -11.2549 -11.2459 -11.2459 -11.2443 -11.2443 -11.2387 -11.2387 -11.2348 -11.2348 -11.2094 -11.2094 -11.2077 -11.2077 -11.1889 -11.1889 -11.1857 -11.1857 -11.1785 -11.1785 -11.1740 -11.1740 -11.1710 -11.1710 -11.1673 -11.1673 -11.1548 -11.1548 -11.1521 -11.1521 -11.1446 -11.1446 -11.1434 -11.1434 -8.9853 -8.9853 -8.9813 -8.9813 -8.9782 -8.9782 -8.9764 -8.9764 -8.8231 -8.8231 -8.8176 -8.8176 -7.8802 -7.8802 -7.8719 -7.8719 -7.8699 -7.8699 -7.8589 -7.8589 -7.8397 -7.8397 -7.8323 -7.8323 -7.8202 -7.8202 -7.8151 -7.8151 -7.6896 -7.6896 -7.6844 -7.6844 -7.6762 -7.6762 -7.6747 -7.6747 -0.0279 -0.0279 0.0201 0.0201 1.9709 1.9709 1.9925 1.9925 2.2933 2.2933 2.5462 2.5462 2.5916 2.5916 2.9798 2.9798 3.8452 3.8452 4.6104 4.6104 6.0163 6.0163 6.4709 6.4709 6.6064 6.6064 7.1534 7.1534 7.3924 7.3924 7.4800 7.4800 7.5582 7.5582 7.6574 7.6574 7.7438 7.7438 7.9890 7.9890 8.2471 8.2471 8.5174 8.5174 8.6632 8.6632 8.7687 8.7687 9.0748 9.0748 9.2377 9.2377 9.5047 9.5047 9.8269 9.8269 10.2610 10.2610 10.3328 10.3328 10.5254 10.5254 10.7822 10.7822 11.1880 11.1880 11.3762 11.3762 11.6245 11.6245 11.6941 11.6941 11.7559 11.7559 11.9358 11.9358 12.0422 12.0422 12.2163 12.2163 12.2699 12.2699 12.3762 12.3762 12.4292 12.4292 12.5436 12.5436 12.7909 12.7909 13.0851 13.0856 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7387 0.7387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4133 0.2086 ( 18734 PWs) bands (ev): -26.1500 -26.1500 -26.1499 -26.1499 -26.1493 -26.1493 -26.1493 -26.1493 -25.9795 -25.9795 -25.9795 -25.9795 -12.3335 -12.3335 -12.3331 -12.3331 -12.3290 -12.3290 -12.3284 -12.3284 -12.3148 -12.3148 -12.3136 -12.3136 -12.2940 -12.2940 -12.2928 -12.2928 -12.2887 -12.2887 -12.2883 -12.2883 -12.2756 -12.2756 -12.2744 -12.2744 -12.2636 -12.2636 -12.2635 -12.2635 -12.2556 -12.2556 -12.2554 -12.2554 -12.2429 -12.2429 -12.2428 -12.2428 -12.2372 -12.2372 -12.2367 -12.2367 -11.3301 -11.3301 -11.3276 -11.3276 -11.3247 -11.3247 -11.3217 -11.3217 -11.3073 -11.3073 -11.3050 -11.3050 -11.2896 -11.2896 -11.2884 -11.2884 -11.2807 -11.2807 -11.2783 -11.2783 -11.2718 -11.2718 -11.2706 -11.2706 -11.2596 -11.2596 -11.2560 -11.2560 -11.2458 -11.2458 -11.2450 -11.2450 -11.2378 -11.2378 -11.2359 -11.2359 -11.2086 -11.2086 -11.2078 -11.2078 -11.1878 -11.1878 -11.1862 -11.1862 -11.1776 -11.1776 -11.1755 -11.1755 -11.1695 -11.1695 -11.1679 -11.1679 -11.1544 -11.1544 -11.1530 -11.1530 -11.1444 -11.1444 -11.1439 -11.1439 -8.9835 -8.9835 -8.9803 -8.9803 -8.9796 -8.9796 -8.9776 -8.9776 -8.8217 -8.8217 -8.8190 -8.8190 -7.8776 -7.8776 -7.8727 -7.8727 -7.8681 -7.8681 -7.8617 -7.8617 -7.8380 -7.8380 -7.8343 -7.8343 -7.8193 -7.8193 -7.8167 -7.8167 -7.6889 -7.6889 -7.6864 -7.6864 -7.6751 -7.6751 -7.6743 -7.6743 -0.0079 -0.0079 0.0166 0.0166 1.9748 1.9748 2.0611 2.0611 2.1496 2.1496 2.2107 2.2107 2.9474 2.9474 3.0543 3.0543 3.9926 3.9926 4.4109 4.4109 6.2821 6.2821 6.5404 6.5404 6.7053 6.7053 6.9253 6.9253 7.0270 7.0270 7.2444 7.2444 7.6042 7.6042 7.7083 7.7083 7.8419 7.8419 7.9770 7.9770 8.2317 8.2317 8.5266 8.5266 8.5956 8.5956 8.7151 8.7151 9.1988 9.1988 9.3851 9.3851 9.5617 9.5617 10.0901 10.0901 10.1294 10.1294 10.4869 10.4869 10.5848 10.5848 10.8982 10.8982 10.9522 10.9522 11.2340 11.2340 11.4268 11.4268 11.5178 11.5178 11.7315 11.7315 11.8819 11.8819 12.0771 12.0771 12.1961 12.1961 12.2288 12.2288 12.3427 12.3427 12.5057 12.5057 12.8526 12.8526 12.9913 12.9913 13.0402 13.0402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0409 0.0409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2688-0.0000 ( 18738 PWs) bands (ev): -26.1513 -26.1513 -26.1510 -26.1510 -26.1482 -26.1482 -26.1480 -26.1480 -25.9795 -25.9795 -25.9795 -25.9795 -12.3337 -12.3337 -12.3326 -12.3326 -12.3296 -12.3296 -12.3277 -12.3277 -12.3160 -12.3160 -12.3129 -12.3129 -12.2948 -12.2948 -12.2922 -12.2922 -12.2894 -12.2894 -12.2878 -12.2878 -12.2761 -12.2761 -12.2738 -12.2738 -12.2635 -12.2635 -12.2634 -12.2634 -12.2566 -12.2566 -12.2544 -12.2544 -12.2429 -12.2429 -12.2424 -12.2424 -12.2375 -12.2375 -12.2367 -12.2367 -11.3310 -11.3310 -11.3296 -11.3296 -11.3246 -11.3246 -11.3214 -11.3214 -11.3070 -11.3070 -11.3030 -11.3030 -11.2913 -11.2913 -11.2868 -11.2868 -11.2828 -11.2828 -11.2778 -11.2778 -11.2717 -11.2717 -11.2697 -11.2697 -11.2605 -11.2605 -11.2550 -11.2550 -11.2467 -11.2467 -11.2432 -11.2432 -11.2371 -11.2371 -11.2359 -11.2359 -11.2093 -11.2093 -11.2073 -11.2073 -11.1889 -11.1889 -11.1857 -11.1857 -11.1789 -11.1789 -11.1742 -11.1742 -11.1715 -11.1715 -11.1665 -11.1665 -11.1545 -11.1545 -11.1521 -11.1521 -11.1451 -11.1451 -11.1432 -11.1432 -8.9908 -8.9908 -8.9836 -8.9836 -8.9761 -8.9761 -8.9717 -8.9717 -8.8235 -8.8235 -8.8171 -8.8171 -7.8870 -7.8870 -7.8796 -7.8796 -7.8736 -7.8736 -7.8617 -7.8617 -7.8343 -7.8343 -7.8269 -7.8269 -7.8151 -7.8151 -7.8086 -7.8086 -7.6903 -7.6903 -7.6835 -7.6835 -7.6757 -7.6757 -7.6753 -7.6753 -0.1542 -0.1542 0.1030 0.1030 1.9012 1.9012 1.9969 1.9969 2.2471 2.2471 2.7176 2.7176 2.7505 2.7505 3.1710 3.1710 3.5828 3.5828 4.6327 4.6327 5.9015 5.9015 6.4444 6.4444 6.4625 6.4625 6.9901 6.9901 7.1099 7.1099 7.3408 7.3408 7.6053 7.6053 7.8064 7.8064 7.9104 7.9104 7.9544 7.9544 8.0885 8.0885 8.5331 8.5331 8.7480 8.7480 8.8013 8.8013 8.8380 8.8380 9.7044 9.7044 9.9252 9.9252 10.1310 10.1310 10.3917 10.3917 10.7818 10.7818 10.8945 10.8945 10.9916 10.9916 11.0277 11.0277 11.1129 11.1129 11.1720 11.1720 11.3544 11.3544 11.3881 11.3881 11.6274 11.6274 11.6716 11.6716 12.2522 12.2522 12.3305 12.3305 12.4445 12.4445 12.6062 12.6062 12.6319 12.6319 12.8603 12.8603 12.9725 12.9728 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2688 0.2086 ( 18757 PWs) bands (ev): -26.1512 -26.1512 -26.1511 -26.1511 -26.1481 -26.1481 -26.1480 -26.1480 -25.9795 -25.9795 -25.9795 -25.9795 -12.3335 -12.3335 -12.3329 -12.3329 -12.3294 -12.3294 -12.3284 -12.3284 -12.3152 -12.3152 -12.3132 -12.3132 -12.2941 -12.2941 -12.2928 -12.2928 -12.2889 -12.2889 -12.2881 -12.2881 -12.2757 -12.2757 -12.2745 -12.2745 -12.2636 -12.2636 -12.2634 -12.2634 -12.2565 -12.2565 -12.2544 -12.2544 -12.2428 -12.2428 -12.2425 -12.2425 -12.2373 -12.2373 -12.2368 -12.2368 -11.3305 -11.3305 -11.3278 -11.3278 -11.3253 -11.3253 -11.3217 -11.3217 -11.3071 -11.3071 -11.3050 -11.3050 -11.2911 -11.2911 -11.2877 -11.2877 -11.2806 -11.2806 -11.2780 -11.2780 -11.2718 -11.2718 -11.2701 -11.2701 -11.2594 -11.2594 -11.2563 -11.2563 -11.2461 -11.2461 -11.2439 -11.2439 -11.2369 -11.2369 -11.2362 -11.2362 -11.2089 -11.2089 -11.2070 -11.2070 -11.1880 -11.1880 -11.1863 -11.1863 -11.1780 -11.1780 -11.1755 -11.1755 -11.1705 -11.1705 -11.1669 -11.1669 -11.1543 -11.1543 -11.1527 -11.1527 -11.1453 -11.1453 -11.1433 -11.1433 -8.9891 -8.9891 -8.9853 -8.9853 -8.9750 -8.9750 -8.9728 -8.9728 -8.8220 -8.8220 -8.8186 -8.8186 -7.8854 -7.8854 -7.8805 -7.8805 -7.8711 -7.8711 -7.8642 -7.8642 -7.8332 -7.8332 -7.8281 -7.8281 -7.8143 -7.8143 -7.8099 -7.8099 -7.6908 -7.6908 -7.6841 -7.6841 -7.6755 -7.6755 -7.6744 -7.6744 -0.0917 -0.0917 0.0372 0.0372 1.9777 1.9777 2.0392 2.0392 2.2097 2.2097 2.3421 2.3421 2.9525 2.9525 3.1023 3.1023 3.9532 3.9532 4.4648 4.4648 6.0070 6.0070 6.5107 6.5107 6.5384 6.5384 6.8214 6.8214 6.9414 6.9414 7.3840 7.3840 7.4495 7.4495 7.6126 7.6126 7.8796 7.8796 7.9379 7.9379 8.4069 8.4069 8.4595 8.4595 8.6518 8.6518 8.7687 8.7687 9.1488 9.1488 9.6778 9.6778 10.0484 10.0484 10.2820 10.2820 10.3700 10.3700 10.6106 10.6106 10.6890 10.6890 10.7228 10.7228 10.8209 10.8209 11.0123 11.0123 11.2848 11.2848 11.4811 11.4811 11.5841 11.5841 11.7483 11.7483 11.9457 11.9457 12.1561 12.1561 12.2347 12.2347 12.3622 12.3622 12.5548 12.5548 12.6549 12.6549 12.7145 12.7145 12.9831 12.9831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.5188 ev ! total energy = -2051.08772234 Ry Harris-Foulkes estimate = -2051.08772234 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -759.64157183 Ry hartree contribution = 495.48000055 Ry xc contribution = -591.39069693 Ry ewald contribution = -1195.53476973 Ry smearing contrib. (-TS) = -0.00068439 Ry convergence has been achieved in 10 iterations Writing output data file Sr3Sn5.save init_run : 6.71s CPU 6.90s WALL ( 1 calls) electrons : 247.35s CPU 248.89s WALL ( 1 calls) Called by init_run: wfcinit : 6.20s CPU 6.29s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 219.55s CPU 220.82s WALL ( 11 calls) sum_band : 25.29s CPU 25.53s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.41s CPU 2.44s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.26s WALL ( 230 calls) cegterg : 214.41s CPU 215.64s WALL ( 110 calls) Called by sum_band: sum_band:bec : 2.49s CPU 2.50s WALL ( 110 calls) addusdens : 1.07s CPU 1.08s WALL ( 11 calls) Called by *egterg: h_psi : 113.57s CPU 114.66s WALL ( 578 calls) s_psi : 17.77s CPU 17.71s WALL ( 578 calls) g_psi : 0.14s CPU 0.14s WALL ( 458 calls) cdiaghg : 64.05s CPU 64.31s WALL ( 558 calls) cegterg:over : 9.42s CPU 9.44s WALL ( 458 calls) cegterg:upda : 6.72s CPU 6.69s WALL ( 458 calls) cegterg:last : 2.80s CPU 2.79s WALL ( 110 calls) cdiaghg:chol : 3.04s CPU 3.08s WALL ( 558 calls) cdiaghg:inve : 2.54s CPU 2.59s WALL ( 558 calls) cdiaghg:para : 4.91s CPU 5.03s WALL ( 1116 calls) Called by h_psi: h_psi:vloc : 89.63s CPU 90.70s WALL ( 578 calls) h_psi:vnl : 23.54s CPU 23.63s WALL ( 578 calls) add_vuspsi : 12.39s CPU 12.44s WALL ( 578 calls) General routines calbec : 15.34s CPU 15.37s WALL ( 688 calls) fft : 0.30s CPU 0.30s WALL ( 335 calls) ffts : 0.05s CPU 0.07s WALL ( 88 calls) fftw : 102.32s CPU 103.59s WALL ( 333120 calls) interpolate : 0.16s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 63.71s CPU 64.69s WALL ( 333543 calls) PWSCF : 4m25.78s CPU 4m30.39s WALL This run was terminated on: 9:56:55 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=