Program PWSCF v.5.4.0 starts on 28Mar2017 at 16:39:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 49 13 4745 1707 249 Max 98 50 14 4751 1733 254 Sum 6985 3559 979 341905 123695 18069 bravais-lattice index = 14 lattice parameter (alat) = 15.8888 a.u. unit-cell volume = 2512.3928 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 194.00 number of Kohn-Sham states= 232 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 15.888816 celldm(2)= 1.000000 celldm(3)= 0.723240 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.723240 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.382667 ) 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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) Sc 11.00 44.95590 Sc( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 10 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 0.3456668), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6913337), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3456668), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.6913337), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3456668), wk = 0.0555556 k( 9) = ( 0.3333333 0.5773503 -0.6913337), wk = 0.0555556 k( 10) = ( -0.3333333 -0.5773503 0.3456668), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0555556 Dense grid: 341905 G-vectors FFT dimensions: ( 108, 108, 75) Smooth grid: 123695 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.59 Mb ( 448, 232) NL pseudopotentials 1.86 Mb ( 224, 544) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 4747) G-vector shells 0.02 Mb ( 2321) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.34 Mb ( 448, 928) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 3.85 Mb ( 544, 2, 232) Arrays for rho mixing 2.85 Mb ( 23328, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 193.96780, renormalised to 194.00000 Starting wfc are 308 randomized atomic wfcs total cpu time spent up to now is 11.5 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 6.3 total cpu time spent up to now is 52.0 secs total energy = -1956.99861588 Ry Harris-Foulkes estimate = -1957.26918119 Ry estimated scf accuracy < 0.39682307 Ry iteration # 2 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 8.9 total cpu time spent up to now is 91.4 secs total energy = -1956.47501486 Ry Harris-Foulkes estimate = -1957.79499577 Ry estimated scf accuracy < 5.95275200 Ry iteration # 3 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 8.4 total cpu time spent up to now is 127.2 secs total energy = -1957.16193175 Ry Harris-Foulkes estimate = -1957.21159036 Ry estimated scf accuracy < 0.24435893 Ry iteration # 4 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.6 total cpu time spent up to now is 141.6 secs total energy = -1957.18274051 Ry Harris-Foulkes estimate = -1957.18615869 Ry estimated scf accuracy < 0.01015483 Ry iteration # 5 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-06, avg # of iterations = 8.3 total cpu time spent up to now is 177.1 secs total energy = -1957.18848149 Ry Harris-Foulkes estimate = -1957.18938775 Ry estimated scf accuracy < 0.00407492 Ry iteration # 6 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-06, avg # of iterations = 2.3 total cpu time spent up to now is 191.8 secs total energy = -1957.18862241 Ry Harris-Foulkes estimate = -1957.18877954 Ry estimated scf accuracy < 0.00078547 Ry iteration # 7 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 5.3 total cpu time spent up to now is 211.4 secs total energy = -1957.18879218 Ry Harris-Foulkes estimate = -1957.18880903 Ry estimated scf accuracy < 0.00007504 Ry iteration # 8 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 5.3 total cpu time spent up to now is 232.2 secs total energy = -1957.18880728 Ry Harris-Foulkes estimate = -1957.18881278 Ry estimated scf accuracy < 0.00002219 Ry iteration # 9 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 5.4 total cpu time spent up to now is 250.5 secs total energy = -1957.18880837 Ry Harris-Foulkes estimate = -1957.18881070 Ry estimated scf accuracy < 0.00000558 Ry iteration # 10 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-09, avg # of iterations = 6.5 total cpu time spent up to now is 274.9 secs total energy = -1957.18880989 Ry Harris-Foulkes estimate = -1957.18881052 Ry estimated scf accuracy < 0.00000164 Ry iteration # 11 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-10, avg # of iterations = 4.4 total cpu time spent up to now is 291.6 secs total energy = -1957.18880996 Ry Harris-Foulkes estimate = -1957.18881006 Ry estimated scf accuracy < 0.00000025 Ry iteration # 12 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 5.6 total cpu time spent up to now is 316.3 secs total energy = -1957.18881011 Ry Harris-Foulkes estimate = -1957.18881013 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 3.3 total cpu time spent up to now is 331.3 secs total energy = -1957.18881011 Ry Harris-Foulkes estimate = -1957.18881012 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-12, avg # of iterations = 5.7 total cpu time spent up to now is 354.1 secs total energy = -1957.18881012 Ry Harris-Foulkes estimate = -1957.18881012 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 51.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-12, avg # of iterations = 1.0 total cpu time spent up to now is 367.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15411 PWs) bands (ev): -38.7154 -38.7154 -38.7060 -38.7060 -38.7060 -38.7060 -38.7057 -38.7057 -38.7013 -38.7013 -38.7013 -38.7013 -38.5101 -38.5101 -38.5101 -38.5101 -38.4635 -38.4635 -38.4635 -38.4635 -17.6817 -17.6817 -17.6795 -17.6795 -17.6696 -17.6696 -17.6695 -17.6695 -17.6635 -17.6635 -17.6362 -17.6362 -17.5549 -17.5549 -17.5534 -17.5534 -17.4627 -17.4627 -17.4500 -17.4500 -17.1964 -17.1964 -17.1799 -17.1799 -17.1787 -17.1787 -17.1774 -17.1774 -17.1764 -17.1764 -17.1697 -17.1697 -17.1608 -17.1608 -17.1512 -17.1512 -17.1336 -17.1336 -17.1285 -17.1285 -17.1225 -17.1225 -17.1113 -17.1113 -17.0785 -17.0785 -17.0763 -17.0763 -17.0062 -17.0062 -16.9993 -16.9993 -16.9586 -16.9586 -16.9577 -16.9577 -16.8164 -16.8164 -16.8149 -16.8149 -10.2403 -10.2403 -10.2337 -10.2337 -10.2334 -10.2334 -10.2232 -10.2232 -10.2181 -10.2181 -10.2179 -10.2179 -10.2179 -10.2179 -10.2119 -10.2119 -10.2117 -10.2117 -10.2093 -10.2093 -10.2087 -10.2087 -10.2077 -10.2077 -9.2123 -9.2123 -9.2083 -9.2083 -9.2076 -9.2076 -9.2076 -9.2076 -9.2003 -9.2003 -9.1998 -9.1998 -9.1991 -9.1991 -9.1922 -9.1922 -9.1908 -9.1908 -9.1829 -9.1829 -9.1808 -9.1808 -9.1782 -9.1782 -9.1761 -9.1761 -9.1727 -9.1727 -9.1723 -9.1723 -9.1684 -9.1684 -9.1677 -9.1677 -9.1658 -9.1658 1.9431 1.9431 3.3726 3.3726 3.3741 3.3741 4.4249 4.4249 4.4286 4.4286 4.5836 4.5836 6.6312 6.6312 7.3232 7.3232 7.9527 7.9527 8.0377 8.0377 8.0811 8.0811 8.4520 8.4520 8.6137 8.6137 8.7279 8.7279 8.7291 8.7291 9.4507 9.4507 9.6382 9.6382 9.7165 9.7165 9.8626 9.8626 9.9871 9.9871 10.0382 10.0382 10.2506 10.2506 10.3978 10.3978 10.4032 10.4032 10.7305 10.7305 10.8209 10.8209 10.8470 10.8470 10.8550 10.8550 10.8936 10.8936 11.3909 11.3909 11.4563 11.4563 11.4582 11.4582 11.7417 11.7417 11.9117 11.9117 11.9307 11.9307 12.2312 12.2312 12.2420 12.2420 12.3032 12.3032 12.5513 12.5513 12.5535 12.5535 12.5647 12.5647 13.1436 13.1436 13.1570 13.1570 13.1733 13.1733 13.1942 13.1942 13.4448 13.4449 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 k = 0.0000 0.0000 0.3457 ( 15446 PWs) bands (ev): -38.7140 -38.7140 -38.7071 -38.7071 -38.7053 -38.7053 -38.7053 -38.7053 -38.7020 -38.7020 -38.7020 -38.7020 -38.5033 -38.5033 -38.5033 -38.5033 -38.4704 -38.4704 -38.4704 -38.4704 -17.6805 -17.6805 -17.6773 -17.6773 -17.6718 -17.6718 -17.6659 -17.6659 -17.6648 -17.6648 -17.6410 -17.6410 -17.5287 -17.5287 -17.5284 -17.5284 -17.4666 -17.4666 -17.4561 -17.4561 -17.1946 -17.1946 -17.1871 -17.1871 -17.1789 -17.1789 -17.1761 -17.1761 -17.1747 -17.1747 -17.1640 -17.1640 -17.1613 -17.1613 -17.1451 -17.1451 -17.1311 -17.1311 -17.1304 -17.1304 -17.1224 -17.1224 -17.1193 -17.1193 -17.0527 -17.0527 -17.0504 -17.0504 -16.9996 -16.9996 -16.9939 -16.9939 -16.9656 -16.9656 -16.9645 -16.9645 -16.8651 -16.8651 -16.8644 -16.8644 -10.2376 -10.2376 -10.2325 -10.2325 -10.2323 -10.2323 -10.2247 -10.2247 -10.2238 -10.2238 -10.2223 -10.2223 -10.2137 -10.2137 -10.2120 -10.2120 -10.2117 -10.2117 -10.2093 -10.2093 -10.2078 -10.2078 -10.2074 -10.2074 -9.2154 -9.2154 -9.2104 -9.2104 -9.2102 -9.2102 -9.2063 -9.2063 -9.2047 -9.2047 -9.2030 -9.2030 -9.1908 -9.1908 -9.1906 -9.1906 -9.1894 -9.1894 -9.1828 -9.1828 -9.1788 -9.1788 -9.1752 -9.1752 -9.1737 -9.1737 -9.1731 -9.1731 -9.1727 -9.1727 -9.1693 -9.1693 -9.1687 -9.1687 -9.1676 -9.1676 2.1937 2.1937 3.5342 3.5342 3.5356 3.5356 3.9153 3.9153 4.3165 4.3165 4.3180 4.3180 6.9199 6.9199 7.4102 7.4102 7.4878 7.4878 8.0830 8.0830 8.1313 8.1313 8.2654 8.2654 8.2967 8.2967 8.8601 8.8601 9.4801 9.4801 9.4879 9.4879 9.5226 9.5226 9.6613 9.6613 9.8526 9.8526 10.1664 10.1664 10.2175 10.2175 10.2455 10.2455 10.2831 10.2831 10.3773 10.3773 10.4427 10.4427 10.9192 10.9192 10.9257 10.9257 10.9334 10.9334 11.2492 11.2492 11.2517 11.2517 11.5039 11.5039 11.6059 11.6059 11.7562 11.7562 11.9593 11.9593 12.0861 12.0861 12.0917 12.0917 12.2041 12.2041 12.2131 12.2131 12.6826 12.6826 12.6867 12.6867 13.0788 13.0788 13.0862 13.0862 13.1027 13.1027 13.1347 13.1347 13.1544 13.1545 13.3323 13.3323 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6913 ( 15458 PWs) bands (ev): -38.7106 -38.7106 -38.7106 -38.7106 -38.7037 -38.7037 -38.7037 -38.7037 -38.7037 -38.7037 -38.7037 -38.7037 -38.4869 -38.4869 -38.4869 -38.4869 -38.4869 -38.4869 -38.4869 -38.4869 -17.6767 -17.6767 -17.6767 -17.6767 -17.6717 -17.6717 -17.6717 -17.6717 -17.6528 -17.6528 -17.6528 -17.6528 -17.4874 -17.4874 -17.4874 -17.4874 -17.4815 -17.4815 -17.4815 -17.4815 -17.1912 -17.1912 -17.1912 -17.1912 -17.1787 -17.1787 -17.1787 -17.1787 -17.1703 -17.1703 -17.1703 -17.1703 -17.1429 -17.1429 -17.1429 -17.1429 -17.1340 -17.1340 -17.1340 -17.1340 -17.1248 -17.1248 -17.1248 -17.1248 -16.9831 -16.9831 -16.9831 -16.9831 -16.9796 -16.9796 -16.9796 -16.9796 -16.9711 -16.9711 -16.9711 -16.9711 -16.9690 -16.9690 -16.9690 -16.9690 -10.2305 -10.2305 -10.2305 -10.2305 -10.2292 -10.2292 -10.2292 -10.2292 -10.2287 -10.2287 -10.2287 -10.2287 -10.2118 -10.2118 -10.2118 -10.2118 -10.2106 -10.2106 -10.2106 -10.2106 -10.2072 -10.2072 -10.2072 -10.2072 -9.2124 -9.2124 -9.2124 -9.2124 -9.2099 -9.2099 -9.2099 -9.2099 -9.2093 -9.2093 -9.2093 -9.2093 -9.1872 -9.1872 -9.1872 -9.1872 -9.1810 -9.1810 -9.1810 -9.1810 -9.1776 -9.1776 -9.1776 -9.1776 -9.1731 -9.1731 -9.1731 -9.1731 -9.1707 -9.1707 -9.1707 -9.1707 -9.1697 -9.1697 -9.1697 -9.1697 2.9050 2.9050 2.9050 2.9050 3.9414 3.9414 3.9414 3.9414 3.9422 3.9422 3.9422 3.9422 7.4842 7.4842 7.4842 7.4842 7.5626 7.5626 7.5626 7.5626 7.7330 7.7330 7.7330 7.7330 8.8890 8.8890 8.8890 8.8890 9.5078 9.5078 9.5078 9.5078 9.7315 9.7315 9.7315 9.7315 9.8078 9.8078 9.8078 9.8078 10.4412 10.4412 10.4412 10.4412 10.4484 10.4484 10.4484 10.4484 10.6710 10.6710 10.6710 10.6710 11.0513 11.0513 11.0513 11.0513 11.0563 11.0563 11.0563 11.0563 11.9081 11.9081 11.9082 11.9082 12.0002 12.0002 12.0002 12.0002 12.1380 12.1380 12.1380 12.1380 12.1476 12.1476 12.1476 12.1476 12.9610 12.9610 12.9610 12.9610 12.9630 12.9630 12.9630 12.9630 13.1501 13.1501 13.1501 13.1501 13.1622 13.1622 13.1622 13.1622 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 0.9895 0.9895 0.9895 0.9895 0.9848 0.9848 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15461 PWs) bands (ev): -38.7152 -38.7152 -38.7062 -38.7062 -38.7060 -38.7060 -38.7057 -38.7057 -38.7014 -38.7014 -38.7013 -38.7013 -38.5101 -38.5101 -38.5101 -38.5101 -38.4635 -38.4635 -38.4635 -38.4635 -17.6818 -17.6818 -17.6801 -17.6801 -17.6710 -17.6710 -17.6680 -17.6680 -17.6643 -17.6643 -17.6345 -17.6345 -17.5547 -17.5547 -17.5538 -17.5538 -17.4601 -17.4601 -17.4527 -17.4527 -17.1998 -17.1998 -17.1803 -17.1803 -17.1780 -17.1780 -17.1764 -17.1764 -17.1758 -17.1758 -17.1715 -17.1715 -17.1593 -17.1593 -17.1525 -17.1525 -17.1298 -17.1298 -17.1273 -17.1273 -17.1214 -17.1214 -17.1136 -17.1136 -17.0771 -17.0771 -17.0764 -17.0764 -17.0053 -17.0053 -17.0027 -17.0027 -16.9586 -16.9586 -16.9581 -16.9581 -16.8161 -16.8161 -16.8153 -16.8153 -10.2383 -10.2383 -10.2349 -10.2349 -10.2344 -10.2344 -10.2217 -10.2217 -10.2189 -10.2189 -10.2184 -10.2184 -10.2152 -10.2152 -10.2136 -10.2136 -10.2121 -10.2121 -10.2112 -10.2112 -10.2080 -10.2080 -10.2073 -10.2073 -9.2107 -9.2107 -9.2089 -9.2089 -9.2077 -9.2077 -9.2052 -9.2052 -9.2027 -9.2027 -9.2009 -9.2009 -9.1976 -9.1976 -9.1931 -9.1931 -9.1906 -9.1906 -9.1806 -9.1806 -9.1798 -9.1798 -9.1780 -9.1780 -9.1771 -9.1771 -9.1757 -9.1757 -9.1743 -9.1743 -9.1679 -9.1679 -9.1670 -9.1670 -9.1654 -9.1654 2.2041 2.2041 2.9454 2.9454 3.2743 3.2743 4.3283 4.3283 4.4985 4.4985 4.6952 4.6952 7.0328 7.0328 7.4939 7.4939 7.7547 7.7547 8.0805 8.0805 8.2045 8.2045 8.5715 8.5715 8.8187 8.8187 8.8829 8.8829 8.9847 8.9847 9.0416 9.0416 9.1071 9.1071 9.5643 9.5643 9.6278 9.6278 9.8696 9.8696 10.0179 10.0179 10.1146 10.1146 10.2204 10.2204 10.3371 10.3371 10.7688 10.7688 10.8373 10.8373 10.8604 10.8604 11.1660 11.1660 11.2464 11.2464 11.2917 11.2917 11.3608 11.3608 11.6143 11.6143 11.7688 11.7688 11.9832 11.9832 12.0936 12.0936 12.1023 12.1023 12.3384 12.3384 12.3729 12.3729 12.5497 12.5497 12.6132 12.6132 12.7904 12.7904 12.9733 12.9733 12.9834 12.9834 13.1421 13.1421 13.1904 13.1904 13.2603 13.2604 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 0.0200 0.0200 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3457 ( 15456 PWs) bands (ev): -38.7138 -38.7138 -38.7071 -38.7071 -38.7054 -38.7054 -38.7053 -38.7053 -38.7021 -38.7021 -38.7020 -38.7020 -38.5033 -38.5033 -38.5033 -38.5033 -38.4704 -38.4704 -38.4704 -38.4704 -17.6802 -17.6802 -17.6781 -17.6781 -17.6704 -17.6704 -17.6668 -17.6668 -17.6655 -17.6655 -17.6396 -17.6396 -17.5288 -17.5288 -17.5285 -17.5285 -17.4645 -17.4645 -17.4584 -17.4584 -17.1977 -17.1977 -17.1869 -17.1869 -17.1791 -17.1791 -17.1756 -17.1756 -17.1729 -17.1729 -17.1635 -17.1635 -17.1607 -17.1607 -17.1464 -17.1464 -17.1329 -17.1329 -17.1269 -17.1269 -17.1220 -17.1220 -17.1208 -17.1208 -17.0516 -17.0516 -17.0503 -17.0503 -16.9988 -16.9988 -16.9961 -16.9961 -16.9657 -16.9657 -16.9647 -16.9647 -16.8649 -16.8649 -16.8646 -16.8646 -10.2360 -10.2360 -10.2335 -10.2335 -10.2332 -10.2332 -10.2246 -10.2246 -10.2235 -10.2235 -10.2215 -10.2215 -10.2136 -10.2136 -10.2129 -10.2129 -10.2110 -10.2110 -10.2103 -10.2103 -10.2079 -10.2079 -10.2070 -10.2070 -9.2137 -9.2137 -9.2119 -9.2119 -9.2103 -9.2103 -9.2061 -9.2061 -9.2054 -9.2054 -9.2024 -9.2024 -9.1919 -9.1919 -9.1898 -9.1898 -9.1887 -9.1887 -9.1806 -9.1806 -9.1783 -9.1783 -9.1764 -9.1764 -9.1755 -9.1755 -9.1739 -9.1739 -9.1731 -9.1731 -9.1693 -9.1693 -9.1682 -9.1682 -9.1667 -9.1667 2.4462 2.4462 3.1457 3.1457 3.4361 3.4361 4.0723 4.0723 4.2272 4.2272 4.2917 4.2917 7.0250 7.0250 7.4338 7.4338 7.5618 7.5618 7.8662 7.8662 8.2693 8.2693 8.7272 8.7272 8.8814 8.8814 9.0212 9.0212 9.1792 9.1792 9.2704 9.2704 9.4297 9.4297 9.4474 9.4474 9.6625 9.6625 9.7880 9.7880 10.0376 10.0376 10.2177 10.2177 10.2954 10.2954 10.3894 10.3894 10.7040 10.7040 10.7153 10.7153 10.9811 10.9811 11.2141 11.2141 11.4134 11.4134 11.4743 11.4743 11.5983 11.5983 11.7173 11.7173 11.8027 11.8027 11.9509 11.9509 11.9896 11.9896 12.1807 12.1807 12.2327 12.2327 12.4280 12.4280 12.4653 12.4653 12.6222 12.6223 12.8011 12.8011 12.8688 12.8688 12.9597 12.9597 13.0776 13.0777 13.1152 13.1152 13.1850 13.1850 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 0.9999 0.9999 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.6913 ( 15472 PWs) bands (ev): -38.7105 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-9.2092 -9.2092 -9.2092 -9.1855 -9.1855 -9.1854 -9.1854 -9.1812 -9.1812 -9.1811 -9.1811 -9.1788 -9.1788 -9.1786 -9.1786 -9.1737 -9.1737 -9.1735 -9.1735 -9.1711 -9.1711 -9.1708 -9.1708 -9.1691 -9.1691 -9.1688 -9.1688 3.1272 3.1272 3.1273 3.1273 3.6767 3.6767 3.6769 3.6769 3.8599 3.8599 3.8600 3.8600 7.2543 7.2543 7.2692 7.2692 7.5824 7.5824 7.6125 7.6125 8.5148 8.5148 8.5803 8.5803 8.6577 8.6577 8.6929 8.6929 9.3655 9.3655 9.3701 9.3701 9.4862 9.4862 9.5375 9.5375 9.9196 9.9196 9.9562 9.9562 10.2894 10.2894 10.2969 10.2969 10.5156 10.5156 10.5233 10.5233 10.7465 10.7465 10.7500 10.7500 11.2162 11.2162 11.2222 11.2222 11.3233 11.3233 11.3330 11.3330 11.8660 11.8660 11.8690 11.8690 12.0548 12.0548 12.0579 12.0579 12.1823 12.1823 12.1867 12.1867 12.2000 12.2000 12.2047 12.2047 12.5423 12.5423 12.5521 12.5521 12.7045 12.7045 12.7121 12.7121 12.8154 12.8154 12.8169 12.8169 13.0549 13.0549 13.0578 13.0578 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 0.0005 0.0005 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15432 PWs) bands (ev): -38.7151 -38.7151 -38.7061 -38.7061 -38.7061 -38.7061 -38.7057 -38.7057 -38.7014 -38.7014 -38.7014 -38.7014 -38.5101 -38.5101 -38.5101 -38.5101 -38.4635 -38.4635 -38.4635 -38.4635 -17.6815 -17.6815 -17.6806 -17.6806 -17.6716 -17.6716 -17.6671 -17.6671 -17.6649 -17.6649 -17.6335 -17.6335 -17.5543 -17.5543 -17.5542 -17.5542 -17.4564 -17.4564 -17.4563 -17.4563 -17.2013 -17.2013 -17.1797 -17.1797 -17.1797 -17.1797 -17.1769 -17.1769 -17.1748 -17.1748 -17.1703 -17.1703 -17.1588 -17.1588 -17.1532 -17.1532 -17.1305 -17.1305 -17.1245 -17.1245 -17.1202 -17.1202 -17.1151 -17.1151 -17.0775 -17.0775 -17.0755 -17.0755 -17.0049 -17.0049 -17.0042 -17.0042 -16.9585 -16.9585 -16.9584 -16.9584 -16.8158 -16.8158 -16.8157 -16.8157 -10.2365 -10.2365 -10.2361 -10.2361 -10.2351 -10.2351 -10.2215 -10.2215 -10.2190 -10.2190 -10.2180 -10.2180 -10.2146 -10.2146 -10.2141 -10.2141 -10.2116 -10.2116 -10.2104 -10.2104 -10.2091 -10.2091 -10.2077 -10.2077 -9.2103 -9.2103 -9.2091 -9.2091 -9.2078 -9.2078 -9.2041 -9.2041 -9.2027 -9.2027 -9.2019 -9.2019 -9.1966 -9.1966 -9.1935 -9.1935 -9.1915 -9.1915 -9.1795 -9.1795 -9.1783 -9.1783 -9.1783 -9.1783 -9.1782 -9.1782 -9.1762 -9.1762 -9.1741 -9.1741 -9.1696 -9.1696 -9.1664 -9.1664 -9.1650 -9.1650 2.5860 2.5860 2.5873 2.5873 3.1035 3.1035 4.2400 4.2400 4.6806 4.6806 4.6815 4.6815 7.6259 7.6259 7.6712 7.6712 7.6948 7.6948 7.8011 7.8011 7.8059 7.8059 8.6179 8.6179 8.6258 8.6258 8.7800 8.7800 9.0961 9.0961 9.3141 9.3141 9.3575 9.3575 9.5155 9.5155 9.6645 9.6645 9.6844 9.6844 9.7175 9.7175 10.1456 10.1456 10.3677 10.3677 10.3750 10.3750 10.4598 10.4598 10.9003 10.9003 10.9236 10.9236 10.9800 10.9800 11.3848 11.3848 11.4509 11.4509 11.4599 11.4599 11.5374 11.5374 11.9280 11.9280 11.9303 11.9303 12.0416 12.0416 12.2483 12.2483 12.2838 12.2838 12.4242 12.4242 12.5245 12.5245 12.5283 12.5283 12.8808 12.8808 12.9053 12.9053 12.9080 12.9080 13.1833 13.1833 13.2621 13.2621 13.2654 13.2654 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3457 ( 15459 PWs) bands (ev): -38.7138 -38.7138 -38.7071 -38.7071 -38.7054 -38.7054 -38.7054 -38.7054 -38.7021 -38.7021 -38.7021 -38.7021 -38.5033 -38.5033 -38.5033 -38.5033 -38.4704 -38.4704 -38.4704 -38.4704 -17.6799 -17.6799 -17.6785 -17.6785 -17.6697 -17.6697 -17.6674 -17.6674 -17.6658 -17.6658 -17.6390 -17.6390 -17.5287 -17.5287 -17.5287 -17.5287 -17.4615 -17.4615 -17.4614 -17.4614 -17.1990 -17.1990 -17.1869 -17.1869 -17.1789 -17.1789 -17.1759 -17.1759 -17.1717 -17.1717 -17.1635 -17.1635 -17.1600 -17.1600 -17.1471 -17.1471 -17.1338 -17.1338 -17.1249 -17.1249 -17.1226 -17.1226 -17.1211 -17.1211 -17.0513 -17.0513 -17.0498 -17.0498 -16.9986 -16.9986 -16.9970 -16.9970 -16.9657 -16.9657 -16.9648 -16.9648 -16.8648 -16.8648 -16.8647 -16.8647 -10.2346 -10.2346 -10.2341 -10.2341 -10.2340 -10.2340 -10.2251 -10.2251 -10.2228 -10.2228 -10.2214 -10.2214 -10.2134 -10.2134 -10.2126 -10.2126 -10.2114 -10.2114 -10.2095 -10.2095 -10.2091 -10.2091 -10.2069 -10.2069 -9.2124 -9.2124 -9.2124 -9.2124 -9.2110 -9.2110 -9.2068 -9.2068 -9.2048 -9.2048 -9.2024 -9.2024 -9.1910 -9.1910 -9.1906 -9.1906 -9.1886 -9.1886 -9.1800 -9.1800 -9.1783 -9.1783 -9.1762 -9.1762 -9.1752 -9.1752 -9.1749 -9.1749 -9.1733 -9.1733 -9.1702 -9.1702 -9.1678 -9.1678 -9.1666 -9.1666 2.8124 2.8124 2.8136 2.8136 3.2755 3.2755 4.1154 4.1154 4.2531 4.2531 4.2539 4.2539 7.2571 7.2571 7.4804 7.4804 7.5024 7.5024 8.0445 8.0445 8.0775 8.0775 8.3310 8.3310 9.1634 9.1634 9.1818 9.1818 9.2778 9.2778 9.3298 9.3298 9.3815 9.3815 9.5867 9.5867 9.6158 9.6158 9.7873 9.7873 9.7984 9.7984 10.1314 10.1314 10.1589 10.1589 10.4823 10.4823 10.6028 10.6028 10.9109 10.9109 11.1181 11.1181 11.1233 11.1233 11.5147 11.5147 11.6357 11.6357 11.6401 11.6401 11.6663 11.6663 11.7949 11.7949 11.8000 11.8000 12.0724 12.0724 12.1238 12.1238 12.1421 12.1421 12.3821 12.3821 12.7151 12.7151 12.7181 12.7181 12.7387 12.7387 12.8457 12.8457 12.8463 12.8463 12.9226 12.9226 13.0099 13.0099 13.1650 13.1652 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 0.4094 0.4094 0.3205 0.3205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.6913 ( 15504 PWs) bands (ev): -38.7104 -38.7104 -38.7104 -38.7104 -38.7037 -38.7037 -38.7037 -38.7037 -38.7037 -38.7037 -38.7037 -38.7037 -38.4869 -38.4869 -38.4869 -38.4869 -38.4869 -38.4869 -38.4869 -38.4869 -17.6753 -17.6753 -17.6753 -17.6753 -17.6731 -17.6731 -17.6731 -17.6731 -17.6523 -17.6523 -17.6523 -17.6523 -17.4846 -17.4846 -17.4846 -17.4846 -17.4846 -17.4846 -17.4846 -17.4846 -17.1936 -17.1936 -17.1935 -17.1935 -17.1787 -17.1787 -17.1787 -17.1787 -17.1649 -17.1649 -17.1649 -17.1649 -17.1457 -17.1457 -17.1457 -17.1457 -17.1364 -17.1364 -17.1364 -17.1364 -17.1235 -17.1235 -17.1235 -17.1235 -16.9828 -16.9828 -16.9828 -16.9828 -16.9808 -16.9808 -16.9808 -16.9808 -16.9696 -16.9696 -16.9695 -16.9695 -16.9694 -16.9694 -16.9694 -16.9694 -10.2305 -10.2305 -10.2305 -10.2305 -10.2293 -10.2293 -10.2293 -10.2293 -10.2284 -10.2284 -10.2284 -10.2284 -10.2120 -10.2120 -10.2120 -10.2120 -10.2106 -10.2106 -10.2106 -10.2106 -10.2074 -10.2074 -10.2074 -10.2074 -9.2117 -9.2117 -9.2117 -9.2117 -9.2107 -9.2107 -9.2107 -9.2107 -9.2098 -9.2098 -9.2098 -9.2098 -9.1834 -9.1834 -9.1834 -9.1834 -9.1828 -9.1828 -9.1828 -9.1828 -9.1790 -9.1790 -9.1790 -9.1790 -9.1727 -9.1727 -9.1727 -9.1727 -9.1721 -9.1721 -9.1721 -9.1721 -9.1687 -9.1687 -9.1687 -9.1687 3.4405 3.4405 3.4405 3.4405 3.4413 3.4413 3.4413 3.4413 3.7082 3.7082 3.7082 3.7082 7.4579 7.4579 7.4579 7.4579 7.8326 7.8326 7.8326 7.8326 7.8332 7.8332 7.8332 7.8332 9.2543 9.2543 9.2543 9.2543 9.2645 9.2645 9.2645 9.2645 9.4666 9.4666 9.4666 9.4666 10.1306 10.1306 10.1306 10.1306 10.1501 10.1501 10.1501 10.1501 10.4252 10.4252 10.4252 10.4252 10.8693 10.8693 10.8693 10.8693 11.3953 11.3953 11.3953 11.3953 11.3972 11.3972 11.3972 11.3972 11.7445 11.7445 11.7445 11.7445 12.0281 12.0281 12.0281 12.0281 12.0355 12.0355 12.0355 12.0355 12.2257 12.2257 12.2257 12.2257 12.5443 12.5443 12.5443 12.5443 12.8668 12.8668 12.8668 12.8668 12.8703 12.8703 12.8703 12.8703 12.8749 12.8749 12.8750 12.8750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.3457 ( 15459 PWs) bands (ev): -38.7138 -38.7138 -38.7071 -38.7071 -38.7054 -38.7054 -38.7054 -38.7054 -38.7021 -38.7021 -38.7021 -38.7021 -38.5033 -38.5033 -38.5033 -38.5033 -38.4704 -38.4704 -38.4704 -38.4704 -17.6799 -17.6799 -17.6785 -17.6785 -17.6697 -17.6697 -17.6674 -17.6674 -17.6658 -17.6658 -17.6390 -17.6390 -17.5287 -17.5287 -17.5287 -17.5287 -17.4615 -17.4615 -17.4614 -17.4614 -17.1990 -17.1990 -17.1869 -17.1869 -17.1789 -17.1789 -17.1759 -17.1759 -17.1717 -17.1717 -17.1635 -17.1635 -17.1600 -17.1600 -17.1471 -17.1471 -17.1338 -17.1338 -17.1249 -17.1249 -17.1226 -17.1226 -17.1211 -17.1211 -17.0513 -17.0513 -17.0498 -17.0498 -16.9986 -16.9986 -16.9970 -16.9970 -16.9657 -16.9657 -16.9648 -16.9648 -16.8648 -16.8648 -16.8647 -16.8647 -10.2346 -10.2346 -10.2341 -10.2341 -10.2340 -10.2340 -10.2251 -10.2251 -10.2228 -10.2228 -10.2214 -10.2214 -10.2134 -10.2134 -10.2126 -10.2126 -10.2114 -10.2114 -10.2095 -10.2095 -10.2091 -10.2091 -10.2069 -10.2069 -9.2124 -9.2124 -9.2124 -9.2124 -9.2110 -9.2110 -9.2068 -9.2068 -9.2048 -9.2048 -9.2024 -9.2024 -9.1910 -9.1910 -9.1906 -9.1906 -9.1886 -9.1886 -9.1800 -9.1800 -9.1783 -9.1783 -9.1762 -9.1762 -9.1752 -9.1752 -9.1749 -9.1749 -9.1733 -9.1733 -9.1702 -9.1702 -9.1678 -9.1678 -9.1666 -9.1666 2.8124 2.8124 2.8136 2.8136 3.2755 3.2755 4.1154 4.1154 4.2531 4.2531 4.2539 4.2539 7.2571 7.2571 7.4804 7.4804 7.5024 7.5024 8.0445 8.0445 8.0775 8.0775 8.3310 8.3310 9.1634 9.1634 9.1818 9.1818 9.2778 9.2778 9.3298 9.3298 9.3815 9.3815 9.5867 9.5867 9.6158 9.6158 9.7873 9.7873 9.7984 9.7984 10.1314 10.1314 10.1589 10.1589 10.4823 10.4823 10.6028 10.6028 10.9109 10.9109 11.1181 11.1181 11.1233 11.1233 11.5147 11.5147 11.6357 11.6357 11.6401 11.6401 11.6663 11.6663 11.7949 11.7949 11.8000 11.8000 12.0724 12.0724 12.1238 12.1238 12.1420 12.1420 12.3821 12.3821 12.7150 12.7151 12.7181 12.7181 12.7387 12.7387 12.8457 12.8457 12.8463 12.8463 12.9226 12.9226 13.0099 13.0099 13.1650 13.1653 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 0.4094 0.4094 0.3205 0.3205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.1131 ev ! total energy = -1957.18881011 Ry Harris-Foulkes estimate = -1957.18881012 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -676.06439897 Ry hartree contribution = 429.39505713 Ry xc contribution = -463.98576286 Ry ewald contribution = -1246.53336114 Ry smearing contrib. (-TS) = -0.00034427 Ry convergence has been achieved in 15 iterations Writing output data file Sc5Sn3.save init_run : 11.24s CPU 7.79s WALL ( 1 calls) electrons : 454.67s CPU 356.44s WALL ( 1 calls) Called by init_run: wfcinit : 9.10s CPU 6.47s WALL ( 1 calls) potinit : 0.35s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 361.39s CPU 306.42s WALL ( 16 calls) sum_band : 77.81s CPU 41.31s WALL ( 16 calls) v_of_rho : 1.08s CPU 0.57s WALL ( 16 calls) v_h : 0.09s CPU 0.05s WALL ( 16 calls) v_xc : 0.99s CPU 0.52s WALL ( 16 calls) newd : 13.50s CPU 7.45s WALL ( 16 calls) mix_rho : 0.70s CPU 0.37s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.82s CPU 0.40s WALL ( 330 calls) cegterg : 349.16s CPU 300.02s WALL ( 160 calls) Called by sum_band: sum_band:bec : 11.44s CPU 5.78s WALL ( 160 calls) addusdens : 4.93s CPU 3.13s WALL ( 16 calls) Called by *egterg: h_psi : 191.92s CPU 141.85s WALL ( 997 calls) s_psi : 23.33s CPU 23.33s WALL ( 997 calls) g_psi : 0.18s CPU 0.18s WALL ( 827 calls) cdiaghg : 105.07s CPU 105.60s WALL ( 977 calls) cegterg:over : 13.27s CPU 13.11s WALL ( 827 calls) cegterg:upda : 9.92s CPU 9.94s WALL ( 827 calls) cegterg:last : 3.37s CPU 3.38s WALL ( 160 calls) cdiaghg:chol : 5.90s CPU 6.02s WALL ( 977 calls) cdiaghg:inve : 4.61s CPU 4.70s WALL ( 977 calls) cdiaghg:para : 9.64s CPU 9.71s WALL ( 1954 calls) Called by h_psi: h_psi:vloc : 157.08s CPU 109.58s WALL ( 997 calls) h_psi:vnl : 34.41s CPU 31.93s WALL ( 997 calls) add_vuspsi : 17.07s CPU 16.66s WALL ( 997 calls) General routines calbec : 30.57s CPU 22.00s WALL ( 1157 calls) fft : 2.66s CPU 1.35s WALL ( 490 calls) ffts : 0.16s CPU 0.10s WALL ( 128 calls) fftw : 187.29s CPU 123.55s WALL ( 487940 calls) interpolate : 0.67s CPU 0.35s WALL ( 128 calls) Parallel routines fft_scatter : 104.61s CPU 74.95s WALL ( 488558 calls) PWSCF : 7m54.58s CPU 6m19.10s WALL This run was terminated on: 16:45:57 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=