Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:14:51 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 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 50 41 11 2710 2024 293 Max 51 42 12 2718 2040 299 Sum 3641 3011 835 195361 146343 21293 bravais-lattice index = 14 lattice parameter (alat) = 12.8481 a.u. unit-cell volume = 1974.8126 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 325.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.848139 celldm(2)= 1.000000 celldm(3)= 1.236369 celldm(4)= 0.411645 celldm(5)= 0.411645 celldm(6)= 0.519651 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.519651 0.854379 0.000000 ) a(3) = ( 0.508945 0.286139 1.089820 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.608220 -0.307307 ) b(2) = ( 0.000000 1.170441 -0.307307 ) b(3) = ( 0.000000 0.000000 0.917583 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) B 3.00 10.81100 B( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3058610), wk = 0.0416667 k( 3) = ( 0.0000000 0.2926102 -0.0768267), wk = 0.0416667 k( 4) = ( 0.0000000 0.2926102 0.2290343), wk = 0.0416667 k( 5) = ( 0.0000000 0.2926102 -0.3826876), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5852205 0.1536533), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5852205 0.4595143), wk = 0.0416667 k( 8) = ( 0.2500000 -0.1520551 -0.0768267), wk = 0.0416667 k( 9) = ( 0.2500000 -0.1520551 0.2290343), wk = 0.0416667 k( 10) = ( 0.2500000 -0.1520551 -0.3826876), wk = 0.0416667 k( 11) = ( 0.2500000 0.1405551 -0.1536533), wk = 0.0416667 k( 12) = ( 0.2500000 0.1405551 0.1522076), wk = 0.0416667 k( 13) = ( 0.2500000 0.1405551 -0.4595143), wk = 0.0416667 k( 14) = ( 0.2500000 -0.7372756 0.0768267), wk = 0.0416667 k( 15) = ( 0.2500000 -0.7372756 0.3826876), wk = 0.0416667 k( 16) = ( 0.2500000 -0.7372756 -0.2290343), wk = 0.0416667 k( 17) = ( 0.2500000 -0.4446654 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.4446654 0.3058610), wk = 0.0416667 k( 19) = ( 0.2500000 -0.4446654 -0.3058610), wk = 0.0416667 k( 20) = ( -0.5000000 0.3041102 0.1536533), wk = 0.0208333 k( 21) = ( -0.5000000 0.3041102 0.4595143), wk = 0.0416667 k( 22) = ( -0.5000000 0.5967205 0.0768267), wk = 0.0416667 k( 23) = ( -0.5000000 0.5967205 0.3826876), wk = 0.0416667 k( 24) = ( -0.5000000 0.5967205 -0.2290343), wk = 0.0416667 k( 25) = ( -0.5000000 -0.2811103 0.3073067), wk = 0.0208333 k( 26) = ( -0.5000000 -0.2811103 0.6131676), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 195361 G-vectors FFT dimensions: ( 75, 75, 96) Smooth grid: 146343 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.91 Mb ( 514, 116) NL pseudopotentials 1.24 Mb ( 257, 316) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2716) G-vector shells 0.02 Mb ( 2639) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.64 Mb ( 514, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.12 Mb ( 316, 2, 116) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 95.96149, renormalised to 96.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 8.5 secs per-process dynamical memory: 73.0 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.1 total cpu time spent up to now is 45.6 secs total energy = -722.92444982 Ry Harris-Foulkes estimate = -723.36432345 Ry estimated scf accuracy < 0.67858222 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-04, avg # of iterations = 4.3 total cpu time spent up to now is 66.9 secs total energy = -723.04324701 Ry Harris-Foulkes estimate = -723.26903356 Ry estimated scf accuracy < 0.42619408 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-04, avg # of iterations = 2.7 total cpu time spent up to now is 85.8 secs total energy = -723.14602783 Ry Harris-Foulkes estimate = -723.16573508 Ry estimated scf accuracy < 0.04363286 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-05, avg # of iterations = 4.2 total cpu time spent up to now is 106.0 secs total energy = -723.15608196 Ry Harris-Foulkes estimate = -723.15635646 Ry estimated scf accuracy < 0.00206788 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-06, avg # of iterations = 5.6 total cpu time spent up to now is 128.3 secs total energy = -723.15643927 Ry Harris-Foulkes estimate = -723.15644078 Ry estimated scf accuracy < 0.00004717 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 3.0 total cpu time spent up to now is 147.2 secs total energy = -723.15645412 Ry Harris-Foulkes estimate = -723.15645489 Ry estimated scf accuracy < 0.00000507 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-09, avg # of iterations = 3.0 total cpu time spent up to now is 166.5 secs total energy = -723.15645631 Ry Harris-Foulkes estimate = -723.15645629 Ry estimated scf accuracy < 0.00000094 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.76E-10, avg # of iterations = 2.3 total cpu time spent up to now is 184.3 secs total energy = -723.15645663 Ry Harris-Foulkes estimate = -723.15645659 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 203.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18347 PWs) bands (ev): -47.9062 -47.9062 -47.9059 -47.9059 -47.9054 -47.9054 -47.9051 -47.9051 -47.7839 -47.7839 -47.7839 -47.7839 -19.9577 -19.9577 -19.9561 -19.9561 -19.9523 -19.9523 -19.9488 -19.9488 -19.8423 -19.8423 -19.8392 -19.8392 -19.7871 -19.7871 -19.7859 -19.7859 -19.7791 -19.7791 -19.7770 -19.7770 -19.7712 -19.7712 -19.7660 -19.7660 -19.7658 -19.7658 -19.7617 -19.7617 -19.6687 -19.6687 -19.6683 -19.6683 -19.6519 -19.6519 -19.6509 -19.6509 -10.1037 -10.1037 -9.8418 -9.8418 -8.4033 -8.4033 -8.3982 -8.3982 -8.3495 -8.3495 -8.3202 -8.3202 -2.6026 -2.6026 -2.5418 -2.5418 -0.9229 -0.9229 -0.7523 -0.7523 -0.6827 -0.6827 -0.6198 -0.6198 -0.5443 -0.5443 0.7402 0.7402 1.5910 1.5910 1.6739 1.6739 1.9026 1.9026 1.9869 1.9869 2.0769 2.0769 2.2658 2.2658 2.3467 2.3467 2.4123 2.4123 2.4600 2.4600 2.4971 2.4971 5.7312 5.7312 6.0016 6.0016 6.1503 6.1503 7.8167 7.8167 8.5638 8.5638 8.6024 8.6024 8.7246 8.7246 8.7959 8.7959 9.2701 9.2701 9.4123 9.4123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3059 ( 18296 PWs) bands (ev): -47.9061 -47.9061 -47.9060 -47.9060 -47.9053 -47.9053 -47.9051 -47.9051 -47.7839 -47.7839 -47.7838 -47.7838 -19.9574 -19.9574 -19.9566 -19.9566 -19.9512 -19.9512 -19.9495 -19.9495 -19.8414 -19.8414 -19.8399 -19.8399 -19.7868 -19.7868 -19.7862 -19.7862 -19.7789 -19.7789 -19.7778 -19.7778 -19.7698 -19.7698 -19.7678 -19.7678 -19.7640 -19.7640 -19.7623 -19.7623 -19.6686 -19.6686 -19.6684 -19.6684 -19.6516 -19.6516 -19.6512 -19.6512 -10.0412 -10.0412 -9.9104 -9.9104 -8.4032 -8.4032 -8.4011 -8.4011 -8.3403 -8.3403 -8.3261 -8.3261 -2.5899 -2.5899 -2.5627 -2.5627 -0.7934 -0.7934 -0.7209 -0.7209 -0.5806 -0.5806 -0.5412 -0.5412 -0.5114 -0.5114 0.2516 0.2516 1.6910 1.6910 1.7093 1.7093 1.8584 1.8584 1.9226 1.9226 2.1370 2.1370 2.2118 2.2118 2.3433 2.3433 2.3505 2.3505 2.4248 2.4248 2.4477 2.4477 5.7363 5.7363 5.7780 5.7780 7.2092 7.2092 7.8405 7.8405 8.6203 8.6203 8.6328 8.6328 8.6847 8.6847 8.7345 8.7345 9.1926 9.1926 9.3179 9.3179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2926-0.0768 ( 18294 PWs) bands (ev): -47.9061 -47.9061 -47.9058 -47.9058 -47.9054 -47.9054 -47.9051 -47.9051 -47.7839 -47.7839 -47.7838 -47.7838 -19.9572 -19.9572 -19.9554 -19.9554 -19.9525 -19.9525 -19.9495 -19.9495 -19.8419 -19.8419 -19.8397 -19.8397 -19.7859 -19.7859 -19.7847 -19.7847 -19.7797 -19.7797 -19.7780 -19.7780 -19.7708 -19.7708 -19.7673 -19.7673 -19.7647 -19.7647 -19.7621 -19.7621 -19.6687 -19.6687 -19.6684 -19.6684 -19.6518 -19.6518 -19.6511 -19.6511 -10.0550 -10.0550 -9.8335 -9.8335 -8.4601 -8.4601 -8.4283 -8.4283 -8.3598 -8.3598 -8.3466 -8.3466 -2.4903 -2.4903 -2.4241 -2.4241 -0.8177 -0.8177 -0.7080 -0.7080 -0.6415 -0.6415 -0.5441 -0.5441 -0.4815 -0.4815 0.6266 0.6266 1.5419 1.5419 1.6829 1.6829 1.7517 1.7517 1.8199 1.8199 1.9630 1.9630 2.0335 2.0335 2.0653 2.0653 2.1684 2.1684 2.6427 2.6427 2.6922 2.6922 5.7910 5.7910 6.1746 6.1746 6.7921 6.7921 7.9206 7.9206 8.1776 8.1776 8.3302 8.3302 8.4768 8.4768 8.7652 8.7652 8.9844 8.9844 9.2533 9.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2926 0.2290 ( 18279 PWs) bands (ev): -47.9061 -47.9061 -47.9059 -47.9059 -47.9054 -47.9054 -47.9051 -47.9051 -47.7839 -47.7839 -47.7838 -47.7838 -19.9571 -19.9571 -19.9556 -19.9556 -19.9521 -19.9521 -19.9497 -19.9497 -19.8417 -19.8417 -19.8398 -19.8398 -19.7859 -19.7859 -19.7848 -19.7848 -19.7798 -19.7798 -19.7781 -19.7781 -19.7704 -19.7704 -19.7670 -19.7670 -19.7648 -19.7648 -19.7624 -19.7624 -19.6688 -19.6688 -19.6683 -19.6683 -19.6519 -19.6519 -19.6510 -19.6510 -10.0173 -10.0173 -9.8755 -9.8755 -8.4507 -8.4507 -8.4393 -8.4393 -8.3629 -8.3629 -8.3401 -8.3401 -2.4871 -2.4871 -2.4247 -2.4247 -0.7454 -0.7454 -0.6605 -0.6605 -0.5792 -0.5792 -0.5288 -0.5288 -0.4475 -0.4475 0.2898 0.2898 1.5002 1.5002 1.6106 1.6106 1.7555 1.7555 1.8417 1.8417 1.9790 1.9790 2.0469 2.0469 2.1298 2.1298 2.1961 2.1961 2.6210 2.6210 2.6766 2.6766 5.8844 5.8844 6.1325 6.1325 7.2357 7.2357 7.9678 7.9678 8.0876 8.0876 8.3365 8.3365 8.5217 8.5217 8.7128 8.7128 8.9646 8.9646 9.1569 9.1569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2926-0.3827 ( 18265 PWs) bands (ev): -47.9061 -47.9061 -47.9059 -47.9059 -47.9053 -47.9053 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9569 -19.9569 -19.9560 -19.9560 -19.9512 -19.9512 -19.9503 -19.9503 -19.8409 -19.8409 -19.8405 -19.8405 -19.7858 -19.7858 -19.7849 -19.7849 -19.7794 -19.7794 -19.7787 -19.7787 -19.7696 -19.7696 -19.7683 -19.7683 -19.7637 -19.7637 -19.7628 -19.7628 -19.6687 -19.6687 -19.6684 -19.6684 -19.6516 -19.6516 -19.6513 -19.6513 -9.9867 -9.9867 -9.9063 -9.9063 -8.4630 -8.4630 -8.4319 -8.4319 -8.3562 -8.3562 -8.3445 -8.3445 -2.4939 -2.4939 -2.4194 -2.4194 -0.7567 -0.7567 -0.6392 -0.6392 -0.5902 -0.5902 -0.4558 -0.4558 -0.3476 -0.3476 0.1540 0.1540 1.4280 1.4280 1.6251 1.6251 1.8188 1.8188 1.8517 1.8517 1.9336 1.9336 2.0165 2.0165 2.1322 2.1322 2.1568 2.1568 2.6167 2.6167 2.6503 2.6503 5.7861 5.7861 6.2271 6.2271 7.7692 7.7692 7.9862 7.9862 8.1711 8.1711 8.2720 8.2720 8.5101 8.5101 8.7888 8.7888 8.9127 8.9127 9.0284 9.0284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5852 0.1537 ( 18270 PWs) bands (ev): -47.9061 -47.9061 -47.9056 -47.9056 -47.9056 -47.9056 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9568 -19.9568 -19.9540 -19.9540 -19.9530 -19.9530 -19.9504 -19.9504 -19.8409 -19.8409 -19.8409 -19.8409 -19.7850 -19.7850 -19.7819 -19.7819 -19.7818 -19.7818 -19.7789 -19.7789 -19.7704 -19.7704 -19.7679 -19.7679 -19.7642 -19.7642 -19.7625 -19.7625 -19.6687 -19.6687 -19.6686 -19.6686 -19.6515 -19.6515 -19.6515 -19.6515 -9.9996 -9.9996 -9.8279 -9.8279 -8.5254 -8.5254 -8.4583 -8.4583 -8.3702 -8.3702 -8.3679 -8.3679 -2.3960 -2.3960 -2.2639 -2.2639 -0.7541 -0.7541 -0.6396 -0.6396 -0.5955 -0.5955 -0.4591 -0.4591 -0.3193 -0.3193 0.4761 0.4761 1.1903 1.1903 1.5307 1.5307 1.5734 1.5734 1.6724 1.6724 1.7476 1.7476 1.9425 1.9425 2.0720 2.0720 2.0802 2.0802 2.9055 2.9055 2.9126 2.9126 5.7893 5.7893 6.4603 6.4603 7.2127 7.2127 7.7600 7.7600 7.7701 7.7701 8.0262 8.0262 8.3652 8.3652 8.7808 8.7808 9.0396 9.0397 9.1670 9.1670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5852 0.4595 ( 18288 PWs) bands (ev): -47.9061 -47.9061 -47.9057 -47.9057 -47.9056 -47.9056 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9567 -19.9567 -19.9540 -19.9540 -19.9533 -19.9533 -19.9504 -19.9504 -19.8415 -19.8415 -19.8404 -19.8404 -19.7852 -19.7852 -19.7821 -19.7821 -19.7816 -19.7816 -19.7791 -19.7791 -19.7701 -19.7701 -19.7673 -19.7673 -19.7648 -19.7648 -19.7626 -19.7626 -19.6689 -19.6689 -19.6685 -19.6685 -19.6520 -19.6520 -19.6511 -19.6511 -9.9611 -9.9611 -9.8701 -9.8701 -8.5146 -8.5146 -8.4687 -8.4687 -8.3719 -8.3719 -8.3652 -8.3652 -2.3653 -2.3653 -2.2850 -2.2850 -0.6986 -0.6986 -0.6792 -0.6792 -0.4750 -0.4750 -0.3682 -0.3682 -0.3229 -0.3229 0.1944 0.1944 1.1333 1.1333 1.3396 1.3396 1.6096 1.6096 1.7277 1.7277 1.8254 1.8254 1.9261 1.9261 2.0613 2.0613 2.1457 2.1457 2.8658 2.8658 2.9547 2.9547 6.0203 6.0203 6.4358 6.4358 7.3654 7.3654 7.6776 7.6776 7.8260 7.8260 8.1707 8.1707 8.4207 8.4207 8.6077 8.6077 8.8630 8.8630 9.1939 9.1939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1521-0.0768 ( 18294 PWs) bands (ev): -47.9061 -47.9061 -47.9058 -47.9058 -47.9054 -47.9054 -47.9051 -47.9051 -47.7839 -47.7839 -47.7838 -47.7838 -19.9572 -19.9572 -19.9554 -19.9554 -19.9525 -19.9525 -19.9495 -19.9495 -19.8419 -19.8419 -19.8397 -19.8397 -19.7859 -19.7859 -19.7847 -19.7847 -19.7797 -19.7797 -19.7780 -19.7780 -19.7708 -19.7708 -19.7673 -19.7673 -19.7647 -19.7647 -19.7621 -19.7621 -19.6687 -19.6687 -19.6684 -19.6684 -19.6518 -19.6518 -19.6511 -19.6511 -10.0550 -10.0550 -9.8335 -9.8335 -8.4601 -8.4601 -8.4283 -8.4283 -8.3598 -8.3598 -8.3466 -8.3466 -2.4903 -2.4903 -2.4241 -2.4241 -0.8177 -0.8177 -0.7080 -0.7080 -0.6415 -0.6415 -0.5441 -0.5441 -0.4815 -0.4815 0.6266 0.6266 1.5419 1.5419 1.6829 1.6829 1.7517 1.7517 1.8199 1.8199 1.9630 1.9630 2.0335 2.0335 2.0653 2.0653 2.1684 2.1684 2.6427 2.6427 2.6922 2.6922 5.7910 5.7910 6.1746 6.1746 6.7921 6.7921 7.9206 7.9206 8.1776 8.1777 8.3301 8.3302 8.4768 8.4768 8.7652 8.7652 8.9844 8.9844 9.2533 9.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1521 0.2290 ( 18279 PWs) bands (ev): -47.9061 -47.9061 -47.9059 -47.9059 -47.9054 -47.9054 -47.9051 -47.9051 -47.7839 -47.7839 -47.7838 -47.7838 -19.9571 -19.9571 -19.9556 -19.9556 -19.9521 -19.9521 -19.9497 -19.9497 -19.8417 -19.8417 -19.8398 -19.8398 -19.7860 -19.7860 -19.7847 -19.7847 -19.7798 -19.7798 -19.7781 -19.7781 -19.7704 -19.7704 -19.7670 -19.7670 -19.7648 -19.7648 -19.7624 -19.7624 -19.6688 -19.6688 -19.6683 -19.6683 -19.6519 -19.6519 -19.6510 -19.6510 -10.0173 -10.0173 -9.8755 -9.8755 -8.4507 -8.4507 -8.4393 -8.4393 -8.3630 -8.3630 -8.3401 -8.3401 -2.4871 -2.4871 -2.4247 -2.4247 -0.7454 -0.7454 -0.6605 -0.6605 -0.5792 -0.5792 -0.5288 -0.5288 -0.4475 -0.4475 0.2898 0.2898 1.5002 1.5002 1.6106 1.6106 1.7555 1.7555 1.8417 1.8417 1.9789 1.9789 2.0469 2.0469 2.1298 2.1298 2.1961 2.1961 2.6210 2.6210 2.6767 2.6767 5.8844 5.8844 6.1325 6.1325 7.2357 7.2357 7.9678 7.9678 8.0876 8.0876 8.3365 8.3365 8.5217 8.5217 8.7128 8.7128 8.9646 8.9646 9.1569 9.1569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1521-0.3827 ( 18265 PWs) bands (ev): -47.9061 -47.9061 -47.9059 -47.9059 -47.9053 -47.9053 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9569 -19.9569 -19.9560 -19.9560 -19.9512 -19.9512 -19.9503 -19.9503 -19.8409 -19.8409 -19.8405 -19.8405 -19.7858 -19.7858 -19.7849 -19.7849 -19.7794 -19.7794 -19.7787 -19.7787 -19.7696 -19.7696 -19.7682 -19.7682 -19.7637 -19.7637 -19.7628 -19.7628 -19.6687 -19.6687 -19.6684 -19.6684 -19.6516 -19.6516 -19.6513 -19.6513 -9.9867 -9.9867 -9.9063 -9.9063 -8.4630 -8.4630 -8.4319 -8.4319 -8.3562 -8.3562 -8.3445 -8.3445 -2.4939 -2.4939 -2.4194 -2.4194 -0.7567 -0.7567 -0.6392 -0.6392 -0.5902 -0.5902 -0.4558 -0.4558 -0.3476 -0.3476 0.1540 0.1540 1.4280 1.4280 1.6251 1.6251 1.8188 1.8188 1.8517 1.8517 1.9336 1.9336 2.0165 2.0165 2.1322 2.1322 2.1568 2.1568 2.6167 2.6167 2.6503 2.6503 5.7861 5.7861 6.2271 6.2271 7.7692 7.7692 7.9862 7.9862 8.1711 8.1711 8.2720 8.2720 8.5101 8.5101 8.7888 8.7888 8.9127 8.9127 9.0284 9.0284 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1406-0.1537 ( 18309 PWs) bands (ev): -47.9060 -47.9060 -47.9058 -47.9058 -47.9054 -47.9054 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9566 -19.9566 -19.9554 -19.9554 -19.9527 -19.9527 -19.9499 -19.9499 -19.8417 -19.8417 -19.8398 -19.8398 -19.7854 -19.7854 -19.7846 -19.7846 -19.7796 -19.7796 -19.7785 -19.7785 -19.7702 -19.7702 -19.7681 -19.7681 -19.7646 -19.7646 -19.7625 -19.7625 -19.6688 -19.6688 -19.6684 -19.6684 -19.6516 -19.6516 -19.6513 -19.6513 -10.0498 -10.0498 -9.8480 -9.8480 -8.4145 -8.4145 -8.4105 -8.4105 -8.3837 -8.3837 -8.3710 -8.3710 -2.4995 -2.4995 -2.4407 -2.4407 -0.7997 -0.7997 -0.6956 -0.6956 -0.6905 -0.6905 -0.4900 -0.4900 -0.4689 -0.4689 0.6056 0.6056 1.5803 1.5803 1.5937 1.5937 1.7551 1.7551 1.7927 1.7927 1.8966 1.8966 1.9761 1.9761 2.1651 2.1651 2.2619 2.2619 2.6412 2.6412 2.6545 2.6545 5.7950 5.7950 6.1671 6.1671 6.9601 6.9601 8.0537 8.0537 8.0627 8.0627 8.2553 8.2553 8.7085 8.7085 8.8343 8.8343 8.9210 8.9210 9.1767 9.1768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1406 0.1522 ( 18287 PWs) bands (ev): -47.9061 -47.9061 -47.9058 -47.9058 -47.9054 -47.9054 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9567 -19.9567 -19.9553 -19.9553 -19.9526 -19.9526 -19.9500 -19.9500 -19.8418 -19.8418 -19.8398 -19.8398 -19.7855 -19.7855 -19.7845 -19.7845 -19.7799 -19.7799 -19.7781 -19.7781 -19.7704 -19.7704 -19.7670 -19.7670 -19.7653 -19.7653 -19.7627 -19.7627 -19.6688 -19.6688 -19.6684 -19.6684 -19.6519 -19.6519 -19.6509 -19.6509 -10.0306 -10.0306 -9.8725 -9.8725 -8.4138 -8.4138 -8.4111 -8.4111 -8.3918 -8.3918 -8.3559 -8.3559 -2.5130 -2.5130 -2.4291 -2.4291 -0.7579 -0.7579 -0.6464 -0.6464 -0.6383 -0.6383 -0.5437 -0.5437 -0.4407 -0.4407 0.2757 0.2757 1.6228 1.6228 1.6360 1.6360 1.6706 1.6706 1.7285 1.7285 2.0461 2.0461 2.1283 2.1283 2.2069 2.2069 2.2718 2.2718 2.6224 2.6224 2.6565 2.6565 5.7650 5.7650 6.1531 6.1531 6.9842 6.9842 8.0138 8.0138 8.0450 8.0450 8.3022 8.3022 8.6431 8.6431 8.7511 8.7511 8.9986 8.9986 9.1406 9.1406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1406-0.4595 ( 18279 PWs) bands (ev): -47.9060 -47.9060 -47.9059 -47.9059 -47.9053 -47.9053 -47.9053 -47.9053 -47.7839 -47.7839 -47.7838 -47.7838 -19.9563 -19.9563 -19.9560 -19.9560 -19.9512 -19.9512 -19.9510 -19.9510 -19.8407 -19.8407 -19.8407 -19.8407 -19.7853 -19.7853 -19.7848 -19.7848 -19.7798 -19.7798 -19.7786 -19.7786 -19.7699 -19.7699 -19.7678 -19.7678 -19.7642 -19.7642 -19.7631 -19.7631 -19.6689 -19.6689 -19.6683 -19.6683 -19.6519 -19.6519 -19.6510 -19.6510 -9.9730 -9.9730 -9.9298 -9.9298 -8.4139 -8.4139 -8.4128 -8.4128 -8.4005 -8.4005 -8.3513 -8.3513 -2.5418 -2.5418 -2.3989 -2.3989 -0.7593 -0.7593 -0.6938 -0.6938 -0.5094 -0.5094 -0.4496 -0.4496 -0.2965 -0.2965 0.0360 0.0360 1.5796 1.5796 1.6316 1.6316 1.7140 1.7140 1.8365 1.8365 1.8832 1.8832 2.0394 2.0394 2.0808 2.0808 2.2979 2.2979 2.5903 2.5903 2.6531 2.6531 5.5982 5.5982 6.4004 6.4004 7.9235 7.9235 8.0196 8.0196 8.1646 8.1646 8.2369 8.2369 8.5377 8.5377 8.7483 8.7483 8.8820 8.8820 8.9970 8.9970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7373 0.0768 ( 18291 PWs) bands (ev): -47.9060 -47.9060 -47.9057 -47.9057 -47.9056 -47.9056 -47.9053 -47.9053 -47.7839 -47.7839 -47.7838 -47.7838 -19.9561 -19.9561 -19.9540 -19.9540 -19.9532 -19.9532 -19.9510 -19.9510 -19.8412 -19.8412 -19.8406 -19.8406 -19.7843 -19.7843 -19.7826 -19.7826 -19.7812 -19.7812 -19.7794 -19.7794 -19.7702 -19.7702 -19.7681 -19.7681 -19.7643 -19.7643 -19.7630 -19.7630 -19.6690 -19.6690 -19.6684 -19.6684 -19.6519 -19.6519 -19.6511 -19.6511 -9.9960 -9.9960 -9.8411 -9.8411 -8.4856 -8.4856 -8.4327 -8.4327 -8.4066 -8.4066 -8.3826 -8.3826 -2.4166 -2.4166 -2.2455 -2.2455 -0.7268 -0.7268 -0.6524 -0.6524 -0.5811 -0.5811 -0.5099 -0.5099 -0.3577 -0.3577 0.4850 0.4850 1.2936 1.2936 1.5111 1.5111 1.6036 1.6036 1.6242 1.6242 1.7935 1.7935 1.9250 1.9250 2.0299 2.0299 2.0879 2.0879 2.8518 2.8518 2.9231 2.9231 5.7365 5.7365 6.6499 6.6499 7.1779 7.1779 7.6436 7.6436 7.9140 7.9140 8.0448 8.0448 8.5097 8.5097 8.7082 8.7082 8.9389 8.9389 9.0898 9.0898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7373 0.3827 ( 18300 PWs) bands (ev): -47.9060 -47.9060 -47.9057 -47.9057 -47.9056 -47.9056 -47.9053 -47.9053 -47.7839 -47.7839 -47.7838 -47.7838 -19.9560 -19.9560 -19.9540 -19.9540 -19.9534 -19.9534 -19.9510 -19.9510 -19.8414 -19.8414 -19.8404 -19.8404 -19.7844 -19.7844 -19.7825 -19.7825 -19.7812 -19.7812 -19.7792 -19.7792 -19.7698 -19.7698 -19.7680 -19.7680 -19.7646 -19.7646 -19.7632 -19.7632 -19.6687 -19.6687 -19.6686 -19.6686 -19.6516 -19.6516 -19.6513 -19.6513 -9.9754 -9.9754 -9.8674 -9.8674 -8.4717 -8.4717 -8.4497 -8.4497 -8.3959 -8.3959 -8.3819 -8.3819 -2.3529 -2.3529 -2.3144 -2.3144 -0.6720 -0.6720 -0.6643 -0.6643 -0.4711 -0.4711 -0.4607 -0.4607 -0.4526 -0.4526 0.1879 0.1879 1.3793 1.3793 1.3925 1.3925 1.5262 1.5262 1.5950 1.5950 1.9345 1.9345 2.0511 2.0511 2.1034 2.1034 2.1521 2.1521 2.8821 2.8821 2.8950 2.8950 6.0652 6.0652 6.2647 6.2647 7.2453 7.2453 7.5461 7.5461 7.7812 7.7812 8.0829 8.0829 8.2640 8.2640 8.7583 8.7583 9.0275 9.0275 9.1465 9.1465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7373-0.2290 ( 18295 PWs) bands (ev): -47.9060 -47.9060 -47.9057 -47.9057 -47.9055 -47.9055 -47.9053 -47.9053 -47.7839 -47.7839 -47.7838 -47.7838 -19.9560 -19.9560 -19.9542 -19.9542 -19.9530 -19.9530 -19.9512 -19.9512 -19.8412 -19.8412 -19.8406 -19.8406 -19.7843 -19.7843 -19.7826 -19.7826 -19.7811 -19.7811 -19.7795 -19.7795 -19.7700 -19.7700 -19.7675 -19.7675 -19.7647 -19.7647 -19.7633 -19.7633 -19.6690 -19.6690 -19.6684 -19.6684 -19.6520 -19.6520 -19.6510 -19.6510 -9.9461 -9.9461 -9.8959 -9.8959 -8.4774 -8.4774 -8.4372 -8.4372 -8.4157 -8.4157 -8.3726 -8.3726 -2.4052 -2.4052 -2.2554 -2.2554 -0.6908 -0.6908 -0.6308 -0.6308 -0.5281 -0.5281 -0.4497 -0.4497 -0.2570 -0.2570 0.0725 0.0725 1.3013 1.3013 1.4371 1.4371 1.5375 1.5375 1.6457 1.6457 1.8696 1.8696 1.9950 1.9950 2.0157 2.0157 2.1881 2.1881 2.8407 2.8407 2.9278 2.9278 5.8094 5.8094 6.6421 6.6421 7.3448 7.3448 7.6050 7.6050 7.9244 7.9244 8.2694 8.2694 8.3511 8.3511 8.6826 8.6826 8.8693 8.8693 9.0178 9.0178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4447 0.0000 ( 18262 PWs) bands (ev): -47.9060 -47.9060 -47.9058 -47.9058 -47.9055 -47.9055 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9566 -19.9566 -19.9545 -19.9545 -19.9528 -19.9528 -19.9504 -19.9504 -19.8415 -19.8415 -19.8403 -19.8403 -19.7844 -19.7844 -19.7838 -19.7838 -19.7803 -19.7803 -19.7791 -19.7791 -19.7707 -19.7707 -19.7673 -19.7673 -19.7645 -19.7645 -19.7625 -19.7625 -19.6689 -19.6689 -19.6684 -19.6684 -19.6520 -19.6520 -19.6510 -19.6510 -10.0020 -10.0020 -9.8257 -9.8257 -8.5128 -8.5128 -8.4548 -8.4548 -8.3844 -8.3844 -8.3704 -8.3704 -2.3919 -2.3919 -2.2477 -2.2477 -0.7557 -0.7557 -0.6733 -0.6733 -0.5105 -0.5105 -0.4967 -0.4967 -0.4304 -0.4304 0.5108 0.5108 1.4014 1.4014 1.4376 1.4376 1.5333 1.5333 1.7027 1.7027 1.8237 1.8237 1.8618 1.8618 2.0388 2.0388 2.0634 2.0634 2.8587 2.8587 2.9598 2.9598 5.7861 5.7861 6.5621 6.5621 7.0738 7.0738 7.3935 7.3935 7.8691 7.8691 8.2595 8.2595 8.4795 8.4795 8.6828 8.6828 8.8201 8.8201 9.1167 9.1167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4447 0.3059 ( 18275 PWs) bands (ev): -47.9060 -47.9060 -47.9059 -47.9059 -47.9054 -47.9054 -47.9053 -47.9053 -47.7839 -47.7839 -47.7838 -47.7838 -19.9563 -19.9563 -19.9552 -19.9552 -19.9520 -19.9520 -19.9508 -19.9508 -19.8413 -19.8413 -19.8406 -19.8406 -19.7843 -19.7843 -19.7840 -19.7840 -19.7802 -19.7802 -19.7793 -19.7793 -19.7699 -19.7699 -19.7680 -19.7680 -19.7640 -19.7640 -19.7630 -19.7630 -19.6688 -19.6688 -19.6685 -19.6685 -19.6518 -19.6518 -19.6513 -19.6513 -9.9597 -9.9597 -9.8716 -9.8716 -8.5049 -8.5049 -8.4759 -8.4759 -8.3736 -8.3736 -8.3662 -8.3662 -2.3534 -2.3534 -2.2810 -2.2810 -0.6737 -0.6737 -0.6423 -0.6423 -0.5240 -0.5240 -0.4730 -0.4730 -0.3109 -0.3109 0.1935 0.1935 1.2847 1.2847 1.3398 1.3398 1.5736 1.5736 1.6659 1.6659 1.8385 1.8385 1.9605 1.9605 2.0592 2.0592 2.1376 2.1376 2.8855 2.8855 2.9278 2.9278 6.0419 6.0419 6.4226 6.4226 7.3422 7.3422 7.5168 7.5168 7.9826 7.9826 8.1331 8.1331 8.2121 8.2121 8.8853 8.8853 9.0032 9.0032 9.0343 9.0343 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4447-0.3059 ( 18275 PWs) bands (ev): -47.9060 -47.9060 -47.9059 -47.9059 -47.9054 -47.9054 -47.9053 -47.9053 -47.7839 -47.7839 -47.7838 -47.7838 -19.9563 -19.9563 -19.9552 -19.9552 -19.9520 -19.9520 -19.9508 -19.9508 -19.8413 -19.8413 -19.8406 -19.8406 -19.7843 -19.7843 -19.7840 -19.7840 -19.7802 -19.7802 -19.7793 -19.7793 -19.7699 -19.7699 -19.7680 -19.7680 -19.7640 -19.7640 -19.7630 -19.7630 -19.6688 -19.6688 -19.6685 -19.6685 -19.6518 -19.6518 -19.6513 -19.6513 -9.9597 -9.9597 -9.8716 -9.8716 -8.5049 -8.5049 -8.4759 -8.4759 -8.3736 -8.3736 -8.3662 -8.3662 -2.3534 -2.3534 -2.2810 -2.2810 -0.6737 -0.6737 -0.6423 -0.6423 -0.5240 -0.5240 -0.4730 -0.4730 -0.3109 -0.3109 0.1935 0.1935 1.2847 1.2847 1.3398 1.3398 1.5736 1.5736 1.6659 1.6659 1.8385 1.8385 1.9605 1.9605 2.0592 2.0592 2.1376 2.1376 2.8855 2.8855 2.9278 2.9278 6.0419 6.0419 6.4226 6.4226 7.3422 7.3422 7.5168 7.5168 7.9826 7.9826 8.1331 8.1331 8.2121 8.2121 8.8853 8.8853 9.0032 9.0032 9.0343 9.0344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3041 0.1537 ( 18270 PWs) bands (ev): -47.9061 -47.9061 -47.9056 -47.9056 -47.9056 -47.9056 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9568 -19.9568 -19.9540 -19.9540 -19.9530 -19.9530 -19.9504 -19.9504 -19.8409 -19.8409 -19.8409 -19.8409 -19.7851 -19.7851 -19.7819 -19.7819 -19.7818 -19.7818 -19.7789 -19.7789 -19.7704 -19.7704 -19.7679 -19.7679 -19.7642 -19.7642 -19.7625 -19.7625 -19.6687 -19.6687 -19.6686 -19.6686 -19.6515 -19.6515 -19.6515 -19.6515 -9.9996 -9.9996 -9.8279 -9.8279 -8.5254 -8.5254 -8.4583 -8.4583 -8.3702 -8.3702 -8.3679 -8.3679 -2.3960 -2.3960 -2.2639 -2.2639 -0.7541 -0.7541 -0.6396 -0.6396 -0.5955 -0.5955 -0.4591 -0.4591 -0.3193 -0.3193 0.4761 0.4761 1.1903 1.1903 1.5307 1.5307 1.5734 1.5734 1.6724 1.6724 1.7476 1.7476 1.9425 1.9425 2.0720 2.0720 2.0802 2.0802 2.9055 2.9055 2.9126 2.9126 5.7893 5.7893 6.4603 6.4603 7.2127 7.2127 7.7600 7.7600 7.7701 7.7701 8.0262 8.0262 8.3652 8.3652 8.7808 8.7808 9.0396 9.0396 9.1670 9.1670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3041 0.4595 ( 18288 PWs) bands (ev): -47.9061 -47.9061 -47.9057 -47.9057 -47.9056 -47.9056 -47.9052 -47.9052 -47.7839 -47.7839 -47.7838 -47.7838 -19.9568 -19.9568 -19.9539 -19.9539 -19.9533 -19.9533 -19.9504 -19.9504 -19.8415 -19.8415 -19.8404 -19.8404 -19.7852 -19.7852 -19.7821 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-19.6511 -9.9960 -9.9960 -9.8411 -9.8411 -8.4856 -8.4856 -8.4327 -8.4327 -8.4066 -8.4066 -8.3826 -8.3826 -2.4166 -2.4166 -2.2455 -2.2455 -0.7268 -0.7268 -0.6524 -0.6524 -0.5811 -0.5811 -0.5099 -0.5099 -0.3577 -0.3577 0.4850 0.4850 1.2936 1.2936 1.5111 1.5111 1.6036 1.6036 1.6242 1.6242 1.7935 1.7935 1.9250 1.9250 2.0299 2.0299 2.0879 2.0879 2.8518 2.8518 2.9231 2.9231 5.7365 5.7365 6.6499 6.6499 7.1779 7.1779 7.6436 7.6436 7.9140 7.9140 8.0448 8.0448 8.5097 8.5097 8.7082 8.7082 8.9389 8.9389 9.0898 9.0899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5967 0.3827 ( 18300 PWs) bands (ev): -47.9060 -47.9060 -47.9057 -47.9057 -47.9056 -47.9056 -47.9053 -47.9053 -47.7839 -47.7839 -47.7838 -47.7838 -19.9560 -19.9560 -19.9540 -19.9540 -19.9534 -19.9534 -19.9510 -19.9510 -19.8414 -19.8414 -19.8404 -19.8404 -19.7844 -19.7844 -19.7825 -19.7825 -19.7812 -19.7812 -19.7793 -19.7793 -19.7698 -19.7698 -19.7680 -19.7680 -19.7646 -19.7646 -19.7632 -19.7632 -19.6687 -19.6687 -19.6686 -19.6686 -19.6516 -19.6516 -19.6513 -19.6513 -9.9754 -9.9754 -9.8674 -9.8674 -8.4717 -8.4717 -8.4497 -8.4497 -8.3959 -8.3959 -8.3819 -8.3819 -2.3529 -2.3529 -2.3144 -2.3144 -0.6720 -0.6720 -0.6643 -0.6643 -0.4711 -0.4711 -0.4607 -0.4607 -0.4526 -0.4526 0.1879 0.1879 1.3793 1.3793 1.3925 1.3925 1.5262 1.5262 1.5950 1.5950 1.9345 1.9345 2.0511 2.0511 2.1034 2.1034 2.1521 2.1521 2.8821 2.8821 2.8950 2.8950 6.0652 6.0652 6.2647 6.2647 7.2453 7.2453 7.5461 7.5461 7.7812 7.7812 8.0829 8.0829 8.2640 8.2640 8.7583 8.7583 9.0275 9.0275 9.1465 9.1465 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5967-0.2290 ( 18295 PWs) bands (ev): -47.9060 -47.9060 -47.9057 -47.9057 -47.9055 -47.9055 -47.9053 -47.9053 -47.7839 -47.7839 -47.7838 -47.7838 -19.9560 -19.9560 -19.9542 -19.9542 -19.9529 -19.9529 -19.9512 -19.9512 -19.8412 -19.8412 -19.8406 -19.8406 -19.7844 -19.7844 -19.7826 -19.7826 -19.7811 -19.7811 -19.7795 -19.7795 -19.7700 -19.7700 -19.7675 -19.7675 -19.7647 -19.7647 -19.7633 -19.7633 -19.6690 -19.6690 -19.6684 -19.6684 -19.6520 -19.6520 -19.6510 -19.6510 -9.9461 -9.9461 -9.8959 -9.8959 -8.4774 -8.4774 -8.4372 -8.4372 -8.4157 -8.4157 -8.3726 -8.3726 -2.4052 -2.4052 -2.2554 -2.2554 -0.6908 -0.6908 -0.6308 -0.6308 -0.5281 -0.5281 -0.4497 -0.4497 -0.2570 -0.2570 0.0725 0.0725 1.3013 1.3013 1.4371 1.4371 1.5375 1.5375 1.6457 1.6457 1.8697 1.8697 1.9950 1.9950 2.0157 2.0157 2.1881 2.1881 2.8407 2.8407 2.9278 2.9278 5.8094 5.8094 6.6421 6.6421 7.3448 7.3448 7.6050 7.6050 7.9244 7.9244 8.2694 8.2694 8.3511 8.3511 8.6826 8.6826 8.8693 8.8693 9.0178 9.0178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2811 0.3073 ( 18288 PWs) bands (ev): -47.9058 -47.9058 -47.9057 -47.9057 -47.9055 -47.9055 -47.9055 -47.9055 -47.7839 -47.7839 -47.7838 -47.7838 -19.9551 -19.9551 -19.9541 -19.9541 -19.9535 -19.9535 -19.9516 -19.9516 -19.8412 -19.8412 -19.8405 -19.8405 -19.7830 -19.7830 -19.7824 -19.7824 -19.7815 -19.7815 -19.7802 -19.7802 -19.7696 -19.7696 -19.7686 -19.7686 -19.7641 -19.7641 -19.7638 -19.7638 -19.6691 -19.6691 -19.6683 -19.6683 -19.6520 -19.6520 -19.6509 -19.6509 -9.9916 -9.9916 -9.8542 -9.8542 -8.4520 -8.4520 -8.4252 -8.4252 -8.4200 -8.4200 -8.3953 -8.3953 -2.4524 -2.4524 -2.2555 -2.2555 -0.7083 -0.7083 -0.6373 -0.6373 -0.6282 -0.6282 -0.4309 -0.4309 -0.2977 -0.2977 0.4377 0.4377 1.3906 1.3906 1.4325 1.4325 1.4512 1.4512 1.6411 1.6411 1.8895 1.8895 1.9115 1.9115 1.9226 1.9226 2.1639 2.1639 2.8117 2.8117 2.9022 2.9022 5.7302 5.7302 6.8259 6.8259 7.3151 7.3151 7.7177 7.7177 8.0121 8.0121 8.0894 8.0894 8.4406 8.4406 8.5475 8.5475 8.8191 8.8191 9.1703 9.1703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2811 0.6132 ( 18275 PWs) bands (ev): -47.9058 -47.9058 -47.9057 -47.9057 -47.9055 -47.9055 -47.9055 -47.9055 -47.7839 -47.7839 -47.7838 -47.7838 -19.9549 -19.9549 -19.9546 -19.9546 -19.9528 -19.9528 -19.9520 -19.9520 -19.8410 -19.8410 -19.8406 -19.8406 -19.7830 -19.7830 -19.7827 -19.7827 -19.7809 -19.7809 -19.7804 -19.7804 -19.7692 -19.7692 -19.7686 -19.7686 -19.7643 -19.7643 -19.7642 -19.7642 -19.6689 -19.6689 -19.6685 -19.6685 -19.6517 -19.6517 -19.6511 -19.6511 -9.9610 -9.9610 -9.8925 -9.8925 -8.4318 -8.4318 -8.4242 -8.4242 -8.4219 -8.4219 -8.4027 -8.4027 -2.4098 -2.4098 -2.3119 -2.3119 -0.6916 -0.6916 -0.6510 -0.6510 -0.4534 -0.4534 -0.4149 -0.4149 -0.3462 -0.3462 0.0637 0.0637 1.3057 1.3057 1.3283 1.3283 1.5743 1.5743 1.7212 1.7212 1.8591 1.8591 2.0923 2.0923 2.1212 2.1212 2.1869 2.1869 2.8322 2.8322 2.8782 2.8782 5.8636 5.8636 6.4002 6.4002 7.3564 7.3564 7.5816 7.5816 7.9177 7.9177 8.0653 8.0653 8.6067 8.6067 8.6168 8.6168 9.0186 9.0186 9.1765 9.1765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0608 ev ! total energy = -723.15645666 Ry Harris-Foulkes estimate = -723.15645666 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -512.78100310 Ry hartree contribution = 284.65650614 Ry xc contribution = -125.59035988 Ry ewald contribution = -369.44159983 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na3BS3.save init_run : 6.16s CPU 6.31s WALL ( 1 calls) electrons : 193.00s CPU 194.71s WALL ( 1 calls) Called by init_run: wfcinit : 5.62s CPU 5.70s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 165.83s CPU 167.24s WALL ( 10 calls) sum_band : 25.97s CPU 26.21s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.09s WALL ( 10 calls) newd : 1.05s CPU 1.08s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.39s WALL ( 546 calls) cegterg : 160.64s CPU 161.82s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.14s CPU 2.16s WALL ( 260 calls) addusdens : 0.59s CPU 0.61s WALL ( 10 calls) Called by *egterg: h_psi : 115.32s CPU 116.53s WALL ( 1209 calls) s_psi : 6.26s CPU 6.31s WALL ( 1209 calls) g_psi : 0.20s CPU 0.16s WALL ( 923 calls) cdiaghg : 26.54s CPU 26.54s WALL ( 1157 calls) cegterg:over : 6.34s CPU 6.44s WALL ( 923 calls) cegterg:upda : 4.61s CPU 4.66s WALL ( 923 calls) cegterg:last : 2.16s CPU 2.17s WALL ( 260 calls) cdiaghg:chol : 1.20s CPU 1.21s WALL ( 1157 calls) cdiaghg:inve : 0.90s CPU 0.88s WALL ( 1157 calls) cdiaghg:para : 1.89s CPU 1.75s WALL ( 2314 calls) Called by h_psi: h_psi:vloc : 100.86s CPU 102.02s WALL ( 1209 calls) h_psi:vnl : 14.21s CPU 14.24s WALL ( 1209 calls) add_vuspsi : 7.15s CPU 7.16s WALL ( 1209 calls) General routines calbec : 9.72s CPU 9.76s WALL ( 1469 calls) fft : 0.24s CPU 0.23s WALL ( 304 calls) ffts : 0.05s CPU 0.05s WALL ( 80 calls) fftw : 114.52s CPU 116.21s WALL ( 375364 calls) interpolate : 0.12s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 55.85s CPU 56.41s WALL ( 375748 calls) PWSCF : 3m29.81s CPU 3m35.51s WALL This run was terminated on: 4:18:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=