Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:48:26 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 65 65 17 4855 4855 679 Max 66 66 18 4865 4865 688 Sum 4725 4725 1271 349875 349875 49165 bravais-lattice index = 14 lattice parameter (alat) = 8.9195 a.u. unit-cell volume = 2477.3890 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.919507 celldm(2)= 1.813559 celldm(3)= 2.002119 celldm(4)= 0.274798 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.813559 0.000000 ) a(3) = ( 0.000000 0.550179 1.925041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.551402 -0.157591 ) b(3) = ( 0.000000 0.000000 0.519470 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1731565), wk = 0.0370370 k( 3) = ( 0.0000000 0.1838006 -0.0525304), wk = 0.0370370 k( 4) = ( 0.0000000 0.1838006 0.1206261), wk = 0.0370370 k( 5) = ( 0.0000000 0.1838006 -0.2256869), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 -0.0000000 0.1731565), wk = 0.0740741 k( 8) = ( 0.1666667 0.1838006 -0.0525304), wk = 0.0740741 k( 9) = ( 0.1666667 0.1838006 0.1206261), wk = 0.0740741 k( 10) = ( 0.1666667 0.1838006 -0.2256869), wk = 0.0740741 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 -0.0000000 0.1731565), wk = 0.0740741 k( 13) = ( 0.3333333 0.1838006 -0.0525304), wk = 0.0740741 k( 14) = ( 0.3333333 0.1838006 0.1206261), wk = 0.0740741 k( 15) = ( 0.3333333 0.1838006 -0.2256869), wk = 0.0740741 k( 16) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 0.0000000 0.1731565), wk = 0.0370370 k( 18) = ( -0.5000000 0.1838006 -0.0525304), wk = 0.0370370 k( 19) = ( -0.5000000 0.1838006 0.1206261), wk = 0.0370370 k( 20) = ( -0.5000000 0.1838006 -0.2256869), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 7) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 9) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 10) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 16) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0185185 k( 17) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0370370 k( 18) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 19) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 20) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 349875 G-vectors FFT dimensions: ( 60, 108, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.89 Mb ( 1244, 152) NL pseudopotentials 3.80 Mb ( 622, 400) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.04 Mb ( 4861) G-vector shells 0.04 Mb ( 4790) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.54 Mb ( 1244, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.86 Mb ( 400, 2, 152) Arrays for rho mixing 1.58 Mb ( 12960, 8) Initial potential from superposition of free atoms starting charge 125.92891, renormalised to 126.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 19.1 secs per-process dynamical memory: 100.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 6.7 total cpu time spent up to now is 101.7 secs total energy = -1186.09817530 Ry Harris-Foulkes estimate = -1186.22029714 Ry estimated scf accuracy < 0.17772162 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.8 total cpu time spent up to now is 145.3 secs total energy = -1186.07086206 Ry Harris-Foulkes estimate = -1186.26078533 Ry estimated scf accuracy < 0.47114974 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.3 total cpu time spent up to now is 180.3 secs total energy = -1186.16014758 Ry Harris-Foulkes estimate = -1186.18197396 Ry estimated scf accuracy < 0.06005645 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-05, avg # of iterations = 2.5 total cpu time spent up to now is 213.2 secs total energy = -1186.16936759 Ry Harris-Foulkes estimate = -1186.17360719 Ry estimated scf accuracy < 0.00961367 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-06, avg # of iterations = 3.0 total cpu time spent up to now is 247.2 secs total energy = -1186.17139106 Ry Harris-Foulkes estimate = -1186.17236971 Ry estimated scf accuracy < 0.00251746 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 2.9 total cpu time spent up to now is 279.7 secs total energy = -1186.17178742 Ry Harris-Foulkes estimate = -1186.17193399 Ry estimated scf accuracy < 0.00035341 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-07, avg # of iterations = 2.5 total cpu time spent up to now is 311.4 secs total energy = -1186.17185777 Ry Harris-Foulkes estimate = -1186.17189408 Ry estimated scf accuracy < 0.00010936 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.68E-08, avg # of iterations = 2.0 total cpu time spent up to now is 344.5 secs total energy = -1186.17187604 Ry Harris-Foulkes estimate = -1186.17187737 Ry estimated scf accuracy < 0.00000341 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 2.5 total cpu time spent up to now is 378.0 secs total energy = -1186.17187684 Ry Harris-Foulkes estimate = -1186.17187691 Ry estimated scf accuracy < 0.00000016 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 418.5 secs total energy = -1186.17187690 Ry Harris-Foulkes estimate = -1186.17187691 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-11, avg # of iterations = 2.1 total cpu time spent up to now is 452.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 43725 PWs) bands (ev): -40.7989 -40.7989 -40.7987 -40.7987 -40.7300 -40.7300 -40.7298 -40.7298 -40.6220 -40.6220 -40.6105 -40.6105 -40.5311 -40.5311 -40.5213 -40.5213 -40.3244 -40.3244 -40.3218 -40.3218 -40.2377 -40.2377 -40.2362 -40.2362 -40.1433 -40.1433 -40.1433 -40.1433 -15.8663 -15.8663 -15.8658 -15.8658 -15.8199 -15.8199 -15.8197 -15.8197 -15.5324 -15.5324 -15.5307 -15.5307 -15.4975 -15.4975 -15.4971 -15.4971 -15.4771 -15.4771 -15.4767 -15.4767 -15.4437 -15.4437 -15.4423 -15.4423 -14.8303 -14.8303 -14.8302 -14.8302 -14.7981 -14.7981 -14.7978 -14.7978 -14.7781 -14.7781 -14.7779 -14.7779 -14.4851 -14.4851 -14.4834 -14.4834 -14.4610 -14.4610 -14.4595 -14.4595 -14.4480 -14.4480 -14.4480 -14.4480 -14.4316 -14.4316 -14.4312 -14.4312 -14.4268 -14.4268 -14.4266 -14.4266 -14.3979 -14.3979 -14.3960 -14.3960 -2.9174 -2.9174 -2.3766 -2.3766 -1.4221 -1.4221 -1.2474 -1.2474 -0.3375 -0.3375 -0.3157 -0.3157 2.2448 2.2448 3.1848 3.1848 3.2831 3.2831 3.8853 3.8853 4.1088 4.1088 4.4947 4.4947 4.8615 4.8615 5.0091 5.0091 5.2443 5.2443 5.4053 5.4053 5.6737 5.6737 5.9578 5.9578 6.4847 6.4847 6.5324 6.5324 6.6209 6.6209 7.0009 7.0009 7.6825 7.6825 7.7103 7.7103 8.0361 8.0361 8.1306 8.1306 8.1748 8.1748 8.4085 8.4085 8.6006 8.6006 8.7125 8.7125 8.7143 8.7143 9.3539 9.3539 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 0.9189 0.9189 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1732 ( 43755 PWs) bands (ev): -40.7989 -40.7989 -40.7987 -40.7987 -40.7300 -40.7300 -40.7298 -40.7298 -40.6220 -40.6220 -40.6105 -40.6105 -40.5311 -40.5311 -40.5213 -40.5213 -40.3244 -40.3244 -40.3218 -40.3218 -40.2377 -40.2377 -40.2362 -40.2362 -40.1433 -40.1433 -40.1433 -40.1433 -15.8662 -15.8662 -15.8660 -15.8660 -15.8198 -15.8198 -15.8198 -15.8198 -15.5325 -15.5325 -15.5307 -15.5307 -15.4974 -15.4974 -15.4970 -15.4970 -15.4772 -15.4772 -15.4766 -15.4766 -15.4437 -15.4437 -15.4424 -15.4424 -14.8302 -14.8302 -14.8301 -14.8301 -14.7980 -14.7980 -14.7979 -14.7979 -14.7781 -14.7781 -14.7780 -14.7780 -14.4851 -14.4851 -14.4833 -14.4833 -14.4606 -14.4606 -14.4593 -14.4593 -14.4486 -14.4486 -14.4481 -14.4481 -14.4318 -14.4318 -14.4311 -14.4311 -14.4268 -14.4268 -14.4265 -14.4265 -14.3979 -14.3979 -14.3960 -14.3960 -2.8053 -2.8053 -2.5224 -2.5224 -1.5521 -1.5521 -1.2657 -1.2657 -0.2151 -0.2151 -0.0563 -0.0563 2.5143 2.5143 2.6178 2.6178 3.1116 3.1116 3.4844 3.4844 4.0893 4.0893 4.5502 4.5502 4.6690 4.6690 5.1651 5.1651 5.3970 5.3970 5.6754 5.6754 5.8591 5.8591 6.1208 6.1208 6.7658 6.7658 6.8161 6.8161 6.9561 6.9561 7.0369 7.0369 7.4756 7.4756 7.6264 7.6264 7.7070 7.7070 8.0203 8.0203 8.3841 8.3841 8.4428 8.4428 8.6013 8.6013 8.6341 8.6341 8.7796 8.7796 8.8815 8.8815 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 0.9999 0.9999 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 k = 0.0000 0.1838-0.0525 ( 43761 PWs) bands (ev): -40.7989 -40.7989 -40.7987 -40.7987 -40.7300 -40.7300 -40.7298 -40.7298 -40.6220 -40.6220 -40.6105 -40.6105 -40.5311 -40.5311 -40.5213 -40.5213 -40.3244 -40.3244 -40.3218 -40.3218 -40.2377 -40.2377 -40.2362 -40.2362 -40.1433 -40.1433 -40.1433 -40.1433 -15.8663 -15.8663 -15.8658 -15.8658 -15.8199 -15.8199 -15.8197 -15.8197 -15.5322 -15.5322 -15.5308 -15.5308 -15.4974 -15.4974 -15.4972 -15.4972 -15.4770 -15.4770 -15.4768 -15.4768 -15.4435 -15.4435 -15.4425 -15.4425 -14.8303 -14.8303 -14.8302 -14.8302 -14.7981 -14.7981 -14.7978 -14.7978 -14.7781 -14.7781 -14.7779 -14.7779 -14.4852 -14.4852 -14.4833 -14.4833 -14.4609 -14.4609 -14.4595 -14.4595 -14.4483 -14.4483 -14.4477 -14.4477 -14.4315 -14.4315 -14.4313 -14.4313 -14.4269 -14.4269 -14.4266 -14.4266 -14.3978 -14.3978 -14.3961 -14.3961 -2.8121 -2.8121 -2.5180 -2.5180 -1.4236 -1.4236 -1.2482 -1.2482 -0.7287 -0.7287 0.2722 0.2722 2.3772 2.3772 2.8198 2.8198 3.5730 3.5730 3.8885 3.8885 4.0091 4.0091 4.1237 4.1237 4.7548 4.7548 4.8260 4.8260 5.2538 5.2538 5.5943 5.5943 5.9421 5.9421 6.0508 6.0508 6.1248 6.1248 6.5189 6.5189 6.9563 6.9563 7.2376 7.2376 7.4339 7.4339 7.5842 7.5842 7.7913 7.7913 7.9011 7.9011 8.1085 8.1085 8.2831 8.2831 8.5516 8.5516 8.5657 8.5657 9.0528 9.0528 9.4887 9.4887 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 0.9729 0.9729 0.0120 0.0120 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 k = 0.0000 0.1838 0.1206 ( 43766 PWs) bands (ev): -40.7989 -40.7989 -40.7987 -40.7987 -40.7300 -40.7300 -40.7298 -40.7298 -40.6220 -40.6220 -40.6105 -40.6105 -40.5311 -40.5311 -40.5213 -40.5213 -40.3244 -40.3244 -40.3218 -40.3218 -40.2377 -40.2377 -40.2362 -40.2362 -40.1433 -40.1433 -40.1433 -40.1433 -15.8662 -15.8662 -15.8660 -15.8660 -15.8198 -15.8198 -15.8198 -15.8198 -15.5323 -15.5323 -15.5309 -15.5309 -15.4973 -15.4973 -15.4971 -15.4971 -15.4770 -15.4770 -15.4768 -15.4768 -15.4435 -15.4435 -15.4426 -15.4426 -14.8302 -14.8302 -14.8302 -14.8302 -14.7980 -14.7980 -14.7979 -14.7979 -14.7781 -14.7781 -14.7780 -14.7780 -14.4853 -14.4853 -14.4831 -14.4831 -14.4606 -14.4606 -14.4594 -14.4594 -14.4487 -14.4487 -14.4480 -14.4480 -14.4319 -14.4319 -14.4310 -14.4310 -14.4269 -14.4269 -14.4264 -14.4264 -14.3978 -14.3978 -14.3961 -14.3961 -2.7718 -2.7718 -2.5086 -2.5086 -1.5931 -1.5931 -1.4003 -1.4003 -0.2977 -0.2977 0.1422 0.1422 2.8675 2.8675 2.9893 2.9893 3.3979 3.3979 3.6965 3.6965 3.7972 3.7972 4.2043 4.2043 4.2344 4.2344 4.6924 4.6924 4.8855 4.8855 5.2638 5.2638 5.5461 5.5461 5.6273 5.6273 6.7355 6.7355 7.1501 7.1501 7.4051 7.4051 7.4765 7.4765 7.7013 7.7013 7.7565 7.7565 7.8484 7.8484 8.0449 8.0449 8.5814 8.5814 8.7893 8.7893 9.0293 9.0293 9.1888 9.1888 9.4597 9.4597 9.6176 9.6176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1838-0.2257 ( 43792 PWs) bands (ev): -40.7989 -40.7989 -40.7987 -40.7987 -40.7300 -40.7300 -40.7298 -40.7298 -40.6220 -40.6220 -40.6105 -40.6105 -40.5311 -40.5311 -40.5213 -40.5213 -40.3244 -40.3244 -40.3218 -40.3218 -40.2377 -40.2377 -40.2362 -40.2362 -40.1433 -40.1433 -40.1433 -40.1433 -15.8662 -15.8662 -15.8660 -15.8660 -15.8198 -15.8198 -15.8198 -15.8198 -15.5323 -15.5323 -15.5309 -15.5309 -15.4973 -15.4973 -15.4971 -15.4971 -15.4771 -15.4771 -15.4767 -15.4767 -15.4435 -15.4435 -15.4426 -15.4426 -14.8302 -14.8302 -14.8301 -14.8301 -14.7980 -14.7980 -14.7979 -14.7979 -14.7781 -14.7781 -14.7780 -14.7780 -14.4853 -14.4853 -14.4831 -14.4831 -14.4606 -14.4606 -14.4594 -14.4594 -14.4487 -14.4487 -14.4480 -14.4480 -14.4318 -14.4318 -14.4311 -14.4311 -14.4269 -14.4269 -14.4265 -14.4265 -14.3978 -14.3978 -14.3961 -14.3961 -2.6767 -2.6767 -2.6225 -2.6225 -1.6836 -1.6836 -1.2725 -1.2725 -0.3344 -0.3344 0.2582 0.2582 2.4628 2.4628 2.7488 2.7488 3.2870 3.2870 3.9512 3.9512 4.0497 4.0497 4.4077 4.4077 4.5653 4.5653 4.6903 4.6903 4.9450 4.9450 5.0337 5.0337 5.4627 5.4627 6.0269 6.0269 6.7799 6.7799 6.8724 6.8724 7.4162 7.4162 7.5369 7.5369 7.6146 7.6146 7.6650 7.6650 7.8066 7.8066 8.1747 8.1747 8.3174 8.3174 8.5880 8.5880 8.6858 8.6858 8.8838 8.8838 8.9554 8.9554 9.4017 9.4017 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 0.0660 0.0660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 43711 PWs) bands (ev): -40.7988 -40.7988 -40.7987 -40.7987 -40.7299 -40.7299 -40.7298 -40.7298 -40.6212 -40.6212 -40.6113 -40.6113 -40.5304 -40.5304 -40.5220 -40.5220 -40.3242 -40.3242 -40.3220 -40.3220 -40.2377 -40.2377 -40.2364 -40.2364 -40.1433 -40.1433 -40.1433 -40.1433 -15.8663 -15.8663 -15.8659 -15.8659 -15.8195 -15.8195 -15.8194 -15.8194 -15.5322 -15.5322 -15.5307 -15.5307 -15.4974 -15.4974 -15.4970 -15.4970 -15.4768 -15.4768 -15.4765 -15.4765 -15.4433 -15.4433 -15.4422 -15.4422 -14.8303 -14.8303 -14.8301 -14.8301 -14.7982 -14.7982 -14.7979 -14.7979 -14.7775 -14.7775 -14.7773 -14.7773 -14.4847 -14.4847 -14.4833 -14.4833 -14.4609 -14.4609 -14.4596 -14.4596 -14.4478 -14.4478 -14.4477 -14.4477 -14.4313 -14.4313 -14.4308 -14.4308 -14.4268 -14.4268 -14.4266 -14.4266 -14.3973 -14.3973 -14.3957 -14.3957 -2.8297 -2.8297 -2.3388 -2.3388 -1.3371 -1.3371 -1.1774 -1.1774 -0.2488 -0.2488 -0.2290 -0.2290 2.3541 2.3541 3.1937 3.1937 3.2417 3.2417 3.3992 3.3992 4.1505 4.1505 4.3166 4.3166 4.5670 4.5670 4.7153 4.7153 4.7489 4.7489 4.9180 4.9180 5.0163 5.0163 5.1915 5.1915 5.9283 5.9283 6.1502 6.1502 6.8079 6.8079 7.2093 7.2093 7.7735 7.7735 8.0058 8.0058 8.5141 8.5141 8.6247 8.6247 8.8183 8.8183 8.9397 8.9397 9.0297 9.0297 9.2450 9.2450 9.3608 9.3608 9.4644 9.4645 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 0.9900 0.9900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1732 ( 43739 PWs) bands (ev): -40.7988 -40.7988 -40.7987 -40.7987 -40.7299 -40.7299 -40.7298 -40.7298 -40.6212 -40.6212 -40.6113 -40.6113 -40.5304 -40.5304 -40.5220 -40.5220 -40.3242 -40.3242 -40.3220 -40.3220 -40.2377 -40.2377 -40.2364 -40.2364 -40.1433 -40.1433 -40.1433 -40.1433 -15.8662 -15.8662 -15.8660 -15.8660 -15.8195 -15.8195 -15.8194 -15.8194 -15.5323 -15.5323 -15.5308 -15.5308 -15.4973 -15.4973 -15.4969 -15.4969 -15.4769 -15.4769 -15.4764 -15.4764 -15.4433 -15.4433 -15.4422 -15.4422 -14.8302 -14.8302 -14.8301 -14.8301 -14.7981 -14.7981 -14.7980 -14.7980 -14.7775 -14.7775 -14.7774 -14.7774 -14.4847 -14.4847 -14.4832 -14.4832 -14.4606 -14.4606 -14.4594 -14.4594 -14.4483 -14.4483 -14.4478 -14.4478 -14.4314 -14.4314 -14.4308 -14.4308 -14.4268 -14.4268 -14.4265 -14.4265 -14.3973 -14.3973 -14.3957 -14.3957 -2.7227 -2.7227 -2.4625 -2.4625 -1.4782 -1.4782 -1.2131 -1.2131 -0.1200 -0.1200 0.0278 0.0278 2.6048 2.6048 2.7191 2.7191 3.1991 3.1991 3.4165 3.4165 3.6478 3.6478 3.9924 3.9924 4.3823 4.3823 4.5835 4.5835 4.9087 4.9087 5.1904 5.1904 5.3797 5.3797 5.5523 5.5523 6.1927 6.1927 6.4193 6.4193 6.9243 6.9243 7.2002 7.2002 7.6182 7.6182 7.8908 7.8908 8.2367 8.2367 8.5836 8.5836 8.6652 8.6652 8.8728 8.8728 8.9927 8.9927 9.0953 9.0953 9.2406 9.2406 9.4264 9.4264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1838-0.0525 ( 43754 PWs) bands (ev): -40.7988 -40.7988 -40.7987 -40.7987 -40.7299 -40.7299 -40.7298 -40.7298 -40.6212 -40.6212 -40.6113 -40.6113 -40.5304 -40.5304 -40.5220 -40.5220 -40.3242 -40.3242 -40.3220 -40.3220 -40.2377 -40.2377 -40.2364 -40.2364 -40.1433 -40.1433 -40.1433 -40.1433 -15.8663 -15.8663 -15.8659 -15.8659 -15.8195 -15.8195 -15.8194 -15.8194 -15.5320 -15.5320 -15.5309 -15.5309 -15.4973 -15.4973 -15.4971 -15.4971 -15.4767 -15.4767 -15.4765 -15.4765 -15.4432 -15.4432 -15.4423 -15.4423 -14.8303 -14.8303 -14.8302 -14.8302 -14.7982 -14.7982 -14.7979 -14.7979 -14.7775 -14.7775 -14.7773 -14.7773 -14.4849 -14.4849 -14.4832 -14.4832 -14.4609 -14.4609 -14.4596 -14.4596 -14.4480 -14.4480 -14.4475 -14.4475 -14.4312 -14.4312 -14.4309 -14.4309 -14.4269 -14.4269 -14.4266 -14.4266 -14.3972 -14.3972 -14.3958 -14.3958 -2.7322 -2.7322 -2.4645 -2.4645 -1.3386 -1.3386 -1.1773 -1.1773 -0.6184 -0.6184 0.2996 0.2996 2.4520 2.4520 2.8890 2.8890 3.4711 3.4711 3.6098 3.6098 3.7423 3.7423 3.9695 3.9695 4.3487 4.3487 4.7258 4.7258 4.8439 4.8439 5.1107 5.1107 5.2835 5.2835 5.3774 5.3774 5.8373 5.8373 6.5174 6.5174 6.6472 6.6472 6.9882 6.9882 7.3874 7.3874 7.6047 7.6047 8.2803 8.2803 8.5463 8.5463 8.7561 8.7561 8.9887 8.9887 9.1590 9.1590 9.3206 9.3206 9.5392 9.5392 9.6334 9.6334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1838 0.1206 ( 43746 PWs) bands (ev): -40.7988 -40.7988 -40.7987 -40.7987 -40.7299 -40.7299 -40.7298 -40.7298 -40.6212 -40.6212 -40.6113 -40.6113 -40.5304 -40.5304 -40.5220 -40.5220 -40.3242 -40.3242 -40.3220 -40.3220 -40.2377 -40.2377 -40.2364 -40.2364 -40.1433 -40.1433 -40.1433 -40.1433 -15.8662 -15.8662 -15.8660 -15.8660 -15.8195 -15.8195 -15.8194 -15.8194 -15.5321 -15.5321 -15.5309 -15.5309 -15.4972 -15.4972 -15.4970 -15.4970 -15.4767 -15.4767 -15.4765 -15.4765 -15.4432 -15.4432 -15.4423 -15.4423 -14.8302 -14.8302 -14.8301 -14.8301 -14.7981 -14.7981 -14.7980 -14.7980 -14.7775 -14.7775 -14.7774 -14.7774 -14.4849 -14.4849 -14.4830 -14.4830 -14.4605 -14.4605 -14.4595 -14.4595 -14.4484 -14.4484 -14.4477 -14.4477 -14.4315 -14.4315 -14.4307 -14.4307 -14.4269 -14.4269 -14.4264 -14.4264 -14.3972 -14.3972 -14.3958 -14.3958 -2.6926 -2.6926 -2.4532 -2.4532 -1.5071 -1.5071 -1.3286 -1.3286 -0.2032 -0.2032 0.2024 0.2024 2.9071 2.9071 3.0340 3.0340 3.3705 3.3705 3.5264 3.5264 3.7348 3.7348 3.8310 3.8310 4.0689 4.0689 4.3829 4.3829 4.4694 4.4694 4.7147 4.7147 5.1763 5.1763 5.4369 5.4369 5.8497 5.8497 6.3914 6.3914 7.4313 7.4313 7.4766 7.4766 7.9367 7.9367 8.3823 8.3823 8.5219 8.5219 8.8013 8.8013 8.8370 8.8370 8.8891 8.8891 8.9449 8.9449 9.1975 9.1975 9.2283 9.2283 9.4622 9.4622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1838-0.2257 ( 43749 PWs) bands (ev): -40.7988 -40.7988 -40.7987 -40.7987 -40.7299 -40.7299 -40.7298 -40.7298 -40.6212 -40.6212 -40.6113 -40.6113 -40.5304 -40.5304 -40.5220 -40.5220 -40.3242 -40.3242 -40.3220 -40.3220 -40.2377 -40.2377 -40.2364 -40.2364 -40.1433 -40.1433 -40.1433 -40.1433 -15.8662 -15.8662 -15.8660 -15.8660 -15.8195 -15.8195 -15.8194 -15.8194 -15.5322 -15.5322 -15.5309 -15.5309 -15.4972 -15.4972 -15.4970 -15.4970 -15.4768 -15.4768 -15.4765 -15.4765 -15.4432 -15.4432 -15.4423 -15.4423 -14.8302 -14.8302 -14.8301 -14.8301 -14.7981 -14.7981 -14.7980 -14.7980 -14.7775 -14.7775 -14.7774 -14.7774 -14.4849 -14.4849 -14.4830 -14.4830 -14.4605 -14.4605 -14.4595 -14.4595 -14.4484 -14.4484 -14.4478 -14.4478 -14.4314 -14.4314 -14.4307 -14.4307 -14.4269 -14.4269 -14.4265 -14.4265 -14.3972 -14.3972 -14.3958 -14.3958 -2.6053 -2.6053 -2.5556 -2.5556 -1.5909 -1.5909 -1.2144 -1.2144 -0.2396 -0.2396 0.3056 0.3056 2.5564 2.5564 2.8127 2.8127 3.3050 3.3050 3.6385 3.6385 3.8287 3.8287 4.0801 4.0801 4.1137 4.1137 4.4988 4.4988 4.6031 4.6031 4.7993 4.7993 5.2310 5.2310 5.5096 5.5096 5.7809 5.7809 6.5074 6.5074 6.9531 6.9531 7.4780 7.4780 7.9807 7.9807 8.0655 8.0655 8.5019 8.5019 8.6166 8.6166 8.6922 8.6922 8.7277 8.7277 8.9045 8.9045 9.1874 9.1874 9.3667 9.3667 9.6300 9.6300 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 43703 PWs) bands (ev): -40.7987 -40.7987 -40.7986 -40.7986 -40.7298 -40.7298 -40.7298 -40.7298 -40.6191 -40.6191 -40.6134 -40.6134 -40.5286 -40.5286 -40.5238 -40.5238 -40.3237 -40.3237 -40.3225 -40.3225 -40.2375 -40.2375 -40.2367 -40.2367 -40.1434 -40.1434 -40.1433 -40.1433 -15.8662 -15.8662 -15.8660 -15.8660 -15.8188 -15.8188 -15.8188 -15.8188 -15.5317 -15.5317 -15.5309 -15.5309 -15.4972 -15.4972 -15.4970 -15.4970 -15.4762 -15.4762 -15.4760 -15.4760 -15.4425 -15.4425 -15.4419 -15.4419 -14.8302 -14.8302 -14.8301 -14.8301 -14.7984 -14.7984 -14.7982 -14.7982 -14.7763 -14.7763 -14.7761 -14.7761 -14.4839 -14.4839 -14.4831 -14.4831 -14.4607 -14.4607 -14.4599 -14.4599 -14.4473 -14.4473 -14.4473 -14.4473 -14.4304 -14.4304 -14.4301 -14.4301 -14.4269 -14.4269 -14.4266 -14.4266 -14.3961 -14.3961 -14.3952 -14.3952 -2.6062 -2.6062 -2.2910 -2.2910 -1.1353 -1.1353 -1.0305 -1.0305 -0.0446 -0.0446 -0.0310 -0.0310 2.5406 2.5406 2.6330 2.6330 3.1373 3.1373 3.2947 3.2947 3.4067 3.4067 3.8273 3.8273 3.8759 3.8759 3.9764 3.9764 4.0785 4.0785 4.1234 4.1234 5.0576 5.0576 5.0819 5.0819 5.8879 5.8879 6.3128 6.3128 6.6694 6.6694 6.9667 6.9667 7.2670 7.2670 7.8506 7.8506 8.0367 8.0367 8.1955 8.1955 8.5932 8.5932 8.6638 8.6638 9.1600 9.1600 9.2965 9.2965 9.9891 9.9891 10.2056 10.2056 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.1732 ( 43734 PWs) bands (ev): -40.7987 -40.7987 -40.7987 -40.7987 -40.7298 -40.7298 -40.7298 -40.7298 -40.6191 -40.6191 -40.6134 -40.6134 -40.5286 -40.5286 -40.5238 -40.5238 -40.3238 -40.3238 -40.3225 -40.3225 -40.2375 -40.2375 -40.2367 -40.2367 -40.1433 -40.1433 -40.1433 -40.1433 -15.8662 -15.8662 -15.8661 -15.8661 -15.8188 -15.8188 -15.8188 -15.8188 -15.5318 -15.5318 -15.5310 -15.5310 -15.4971 -15.4971 -15.4969 -15.4969 -15.4763 -15.4763 -15.4760 -15.4760 -15.4426 -15.4426 -15.4419 -15.4419 -14.8302 -14.8302 -14.8301 -14.8301 -14.7983 -14.7983 -14.7982 -14.7982 -14.7763 -14.7763 -14.7762 -14.7762 -14.4839 -14.4839 -14.4830 -14.4830 -14.4604 -14.4604 -14.4597 -14.4597 -14.4479 -14.4479 -14.4474 -14.4474 -14.4305 -14.4305 -14.4301 -14.4301 -14.4268 -14.4268 -14.4266 -14.4266 -14.3961 -14.3961 -14.3952 -14.3952 -2.5207 -2.5207 -2.3473 -2.3473 -1.3014 -1.3014 -1.1223 -1.1223 0.1094 0.1094 0.2112 0.2112 2.6916 2.6916 2.7789 2.7789 2.9081 2.9081 3.2399 3.2399 3.3182 3.3182 3.4387 3.4387 3.7832 3.7832 4.0910 4.0910 4.2105 4.2105 4.4807 4.4807 4.5948 4.5948 4.8389 4.8389 5.7437 5.7437 5.7953 5.7953 7.1599 7.1599 7.2373 7.2373 7.6339 7.6339 7.9182 7.9182 8.4498 8.4498 8.8008 8.8008 8.8365 8.8365 9.1276 9.1276 9.2398 9.2398 9.4736 9.4736 9.6752 9.6752 9.8196 9.8196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1838-0.0525 ( 43727 PWs) bands (ev): -40.7987 -40.7987 -40.7987 -40.7987 -40.7298 -40.7298 -40.7298 -40.7298 -40.6191 -40.6191 -40.6134 -40.6134 -40.5286 -40.5286 -40.5238 -40.5238 -40.3237 -40.3237 -40.3225 -40.3225 -40.2375 -40.2375 -40.2367 -40.2367 -40.1434 -40.1434 -40.1433 -40.1433 -15.8662 -15.8662 -15.8660 -15.8660 -15.8188 -15.8188 -15.8188 -15.8188 -15.5316 -15.5316 -15.5310 -15.5310 -15.4972 -15.4972 -15.4970 -15.4970 -15.4762 -15.4762 -15.4761 -15.4761 -15.4424 -15.4424 -15.4420 -15.4420 -14.8302 -14.8302 -14.8302 -14.8302 -14.7984 -14.7984 -14.7982 -14.7982 -14.7763 -14.7763 -14.7761 -14.7761 -14.4840 -14.4840 -14.4830 -14.4830 -14.4607 -14.4607 -14.4599 -14.4599 -14.4475 -14.4475 -14.4471 -14.4471 -14.4304 -14.4304 -14.4301 -14.4301 -14.4269 -14.4269 -14.4266 -14.4266 -14.3961 -14.3961 -14.3953 -14.3953 -2.5382 -2.5382 -2.3649 -2.3649 -1.1367 -1.1367 -1.0292 -1.0292 -0.3210 -0.3210 0.2798 0.2798 2.4560 2.4560 2.6379 2.6379 3.1035 3.1035 3.2057 3.2057 3.5275 3.5275 3.7342 3.7342 3.9181 3.9181 4.0824 4.0824 4.2395 4.2395 4.7567 4.7567 4.8352 4.8352 4.9827 4.9827 5.5384 5.5384 6.1201 6.1201 6.4846 6.4846 6.6284 6.6284 7.2897 7.2897 7.5725 7.5725 8.2264 8.2264 8.2996 8.2996 8.7207 8.7207 8.9328 8.9328 9.1651 9.1651 9.4777 9.4777 9.5937 9.5937 10.1449 10.1449 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 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 k = 0.3333 0.1838 0.1206 ( 43748 PWs) bands (ev): -40.7987 -40.7987 -40.7987 -40.7987 -40.7298 -40.7298 -40.7298 -40.7298 -40.6191 -40.6191 -40.6134 -40.6134 -40.5286 -40.5286 -40.5238 -40.5238 -40.3238 -40.3238 -40.3225 -40.3225 -40.2375 -40.2375 -40.2367 -40.2367 -40.1434 -40.1434 -40.1433 -40.1433 -15.8662 -15.8662 -15.8661 -15.8661 -15.8188 -15.8188 -15.8188 -15.8188 -15.5317 -15.5317 -15.5310 -15.5310 -15.4971 -15.4971 -15.4969 -15.4969 -15.4762 -15.4762 -15.4761 -15.4761 -15.4425 -15.4425 -15.4420 -15.4420 -14.8302 -14.8302 -14.8301 -14.8301 -14.7983 -14.7983 -14.7982 -14.7982 -14.7763 -14.7763 -14.7762 -14.7762 -14.4840 -14.4840 -14.4829 -14.4829 -14.4604 -14.4604 -14.4597 -14.4597 -14.4479 -14.4479 -14.4473 -14.4473 -14.4306 -14.4306 -14.4300 -14.4300 -14.4269 -14.4269 -14.4265 -14.4265 -14.3961 -14.3961 -14.3953 -14.3953 -2.5016 -2.5016 -2.3468 -2.3468 -1.3003 -1.3003 -1.1790 -1.1790 0.0297 0.0297 0.3004 0.3004 2.6208 2.6208 2.8223 2.8223 2.9038 2.9038 3.0924 3.0924 3.4977 3.4977 3.7067 3.7067 3.8801 3.8801 4.1011 4.1011 4.3422 4.3422 4.5338 4.5338 4.6417 4.6417 4.8301 4.8301 5.3935 5.3935 5.5660 5.5660 6.9474 6.9474 7.2337 7.2337 7.5080 7.5080 7.6850 7.6850 8.0531 8.0531 8.3365 8.3365 8.5912 8.5912 8.8820 8.8820 9.3017 9.3017 9.6082 9.6082 9.9067 9.9067 10.3417 10.3417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1838-0.2257 ( 43714 PWs) bands (ev): -40.7987 -40.7987 -40.7987 -40.7987 -40.7298 -40.7298 -40.7298 -40.7298 -40.6191 -40.6191 -40.6134 -40.6134 -40.5286 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7.6540 7.7479 7.7479 8.0312 8.0312 8.5953 8.5953 8.8521 8.8521 9.0774 9.0774 9.1305 9.1305 9.1877 9.1877 9.8369 9.8369 9.9875 9.9875 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.0000 0.1732 ( 43678 PWs) bands (ev): -40.7986 -40.7986 -40.7986 -40.7986 -40.7298 -40.7298 -40.7298 -40.7298 -40.6162 -40.6162 -40.6162 -40.6162 -40.5262 -40.5262 -40.5262 -40.5262 -40.3231 -40.3231 -40.3231 -40.3231 -40.2371 -40.2371 -40.2371 -40.2371 -40.1433 -40.1433 -40.1433 -40.1433 -15.8662 -15.8662 -15.8662 -15.8662 -15.8185 -15.8185 -15.8185 -15.8185 -15.5314 -15.5314 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=-0.5000 0.1838-0.0525 ( 43698 PWs) bands (ev): -40.7986 -40.7986 -40.7986 -40.7986 -40.7298 -40.7298 -40.7298 -40.7298 -40.6162 -40.6162 -40.6162 -40.6162 -40.5262 -40.5262 -40.5262 -40.5262 -40.3231 -40.3231 -40.3231 -40.3231 -40.2371 -40.2371 -40.2371 -40.2371 -40.1434 -40.1434 -40.1434 -40.1434 -15.8662 -15.8662 -15.8662 -15.8662 -15.8185 -15.8185 -15.8185 -15.8185 -15.5312 -15.5312 -15.5312 -15.5312 -15.4970 -15.4970 -15.4970 -15.4970 -15.4759 -15.4759 -15.4759 -15.4759 -15.4419 -15.4419 -15.4419 -15.4419 -14.8302 -14.8302 -14.8302 -14.8302 -14.7984 -14.7984 -14.7984 -14.7984 -14.7756 -14.7756 -14.7756 -14.7756 -14.4833 -14.4833 -14.4833 -14.4833 -14.4603 -14.4603 -14.4603 -14.4603 -14.4471 -14.4471 -14.4471 -14.4471 -14.4299 -14.4299 -14.4299 -14.4299 -14.4268 -14.4268 -14.4268 -14.4268 -14.3952 -14.3952 -14.3952 -14.3952 -2.3699 -2.3699 -2.3699 -2.3699 -0.9831 -0.9831 -0.9830 -0.9830 0.0452 0.0452 0.0454 0.0454 2.3023 2.3023 2.3028 2.3028 3.1486 3.1486 3.1565 3.1565 3.4747 3.4747 3.4854 3.4854 3.8013 3.8013 3.8149 3.8149 4.0677 4.0677 4.0953 4.0953 5.1930 5.1930 5.2551 5.2551 5.4411 5.4411 5.4907 5.4907 6.5647 6.5647 6.5884 6.5884 7.3212 7.3212 7.3519 7.3519 8.0699 8.0699 8.0772 8.0772 8.5542 8.5542 8.5562 8.5562 9.3105 9.3105 9.3230 9.3230 9.7111 9.7111 9.7194 9.7194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1838 0.1206 ( 43688 PWs) bands (ev): -40.7986 -40.7986 -40.7986 -40.7986 -40.7298 -40.7298 -40.7298 -40.7298 -40.6162 -40.6162 -40.6162 -40.6162 -40.5262 -40.5262 -40.5262 -40.5262 -40.3231 -40.3231 -40.3231 -40.3231 -40.2371 -40.2371 -40.2371 -40.2371 -40.1434 -40.1434 -40.1434 -40.1434 -15.8662 -15.8662 -15.8662 -15.8662 -15.8185 -15.8185 -15.8185 -15.8185 -15.5314 -15.5314 -15.5313 -15.5313 -15.4970 -15.4970 -15.4969 -15.4969 -15.4759 -15.4759 -15.4759 -15.4759 -15.4420 -15.4420 -15.4419 -15.4419 -14.8301 -14.8301 -14.8301 -14.8301 -14.7984 -14.7984 -14.7984 -14.7984 -14.7756 -14.7756 -14.7756 -14.7756 -14.4834 -14.4834 -14.4831 -14.4831 -14.4603 -14.4603 -14.4599 -14.4599 -14.4477 -14.4477 -14.4472 -14.4472 -14.4299 -14.4299 -14.4299 -14.4299 -14.4268 -14.4268 -14.4267 -14.4267 -14.3952 -14.3952 -14.3952 -14.3952 -2.3412 -2.3412 -2.3412 -2.3412 -1.1374 -1.1374 -1.1373 -1.1373 0.2515 0.2515 0.2517 0.2517 2.3938 2.3938 2.4001 2.4001 2.7938 2.7938 2.8020 2.8020 3.6270 3.6270 3.6591 3.6591 3.8880 3.8880 3.9626 3.9626 4.3264 4.3264 4.3317 4.3317 4.6013 4.6013 4.6845 4.6845 5.2920 5.2920 5.3378 5.3378 6.9274 6.9274 6.9338 6.9338 7.1864 7.1864 7.1873 7.1873 7.9865 7.9865 7.9874 7.9874 8.7729 8.7729 8.7736 8.7736 9.0904 9.0904 9.1064 9.1064 10.1854 10.1854 10.1948 10.1948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1838-0.2257 ( 43704 PWs) bands (ev): -40.7986 -40.7986 -40.7986 -40.7986 -40.7298 -40.7298 -40.7298 -40.7298 -40.6162 -40.6162 -40.6162 -40.6162 -40.5262 -40.5262 -40.5262 -40.5262 -40.3231 -40.3231 -40.3231 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8.6758 8.6789 8.6789 9.2506 9.2506 9.2731 9.2731 9.8288 9.8288 9.8325 9.8325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9909 ev ! total energy = -1186.17187690 Ry Harris-Foulkes estimate = -1186.17187690 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -573.02338493 Ry hartree contribution = 327.78823927 Ry xc contribution = -339.63333539 Ry ewald contribution = -601.30334856 Ry smearing contrib. (-TS) = -0.00004729 Ry convergence has been achieved in 11 iterations Writing output data file Li7Sn3.save init_run : 16.99s CPU 17.53s WALL ( 1 calls) electrons : 429.90s CPU 433.50s WALL ( 1 calls) Called by init_run: wfcinit : 16.38s CPU 16.80s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 373.78s CPU 375.99s WALL ( 12 calls) sum_band : 54.31s CPU 55.13s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.15s CPU 0.15s WALL ( 12 calls) newd : 1.59s CPU 2.18s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.25s CPU 1.28s WALL ( 500 calls) cegterg : 356.66s CPU 358.74s WALL ( 240 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.31s WALL ( 240 calls) addusdens : 1.05s CPU 1.51s WALL ( 12 calls) Called by *egterg: h_psi : 252.68s CPU 254.66s WALL ( 1032 calls) s_psi : 18.49s CPU 18.49s WALL ( 1032 calls) g_psi : 0.52s CPU 0.51s WALL ( 772 calls) cdiaghg : 47.59s CPU 47.76s WALL ( 992 calls) cegterg:over : 18.40s CPU 18.40s WALL ( 772 calls) cegterg:upda : 14.39s CPU 14.43s WALL ( 772 calls) cegterg:last : 6.13s CPU 6.11s WALL ( 240 calls) cdiaghg:chol : 1.91s CPU 1.98s WALL ( 992 calls) cdiaghg:inve : 1.55s CPU 1.58s WALL ( 992 calls) cdiaghg:para : 3.58s CPU 3.60s WALL ( 1984 calls) Called by h_psi: h_psi:vloc : 215.26s CPU 217.16s WALL ( 1032 calls) h_psi:vnl : 36.00s CPU 36.04s WALL ( 1032 calls) add_vuspsi : 16.82s CPU 16.87s WALL ( 1032 calls) General routines calbec : 26.22s CPU 26.24s WALL ( 1272 calls) fft : 0.27s CPU 0.31s WALL ( 230 calls) fftw : 247.70s CPU 249.99s WALL ( 453024 calls) Parallel routines fft_scatter : 148.90s CPU 150.81s WALL ( 453254 calls) PWSCF : 7m55.29s CPU 8m 4.87s WALL This run was terminated on: 5:56:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=