Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:14 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 161 133 37 5388 4039 603 Max 162 134 38 5392 4077 606 Sum 5811 4811 1359 194033 146053 21767 bravais-lattice index = 14 lattice parameter (alat) = 15.5655 a.u. unit-cell volume = 1970.8169 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.565463 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.714240 celldm(5)= -0.649642 celldm(6)= 0.363882 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.363882 0.931445 0.000000 ) a(3) = ( -0.649642 -0.513017 0.561052 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.390664 0.800683 ) b(2) = ( 0.000000 1.073601 0.981684 ) b(3) = ( 0.000000 0.000000 1.782367 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e 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 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Na 9.00 22.98980 Na( 1.00) Al 3.00 26.98150 Al( 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.3564734), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.7129468), wk = 0.0250000 k( 4) = ( 0.0000000 0.2684002 0.2454209), wk = 0.0250000 k( 5) = ( 0.0000000 0.2684002 0.6018943), wk = 0.0250000 k( 6) = ( 0.0000000 0.2684002 0.9583677), wk = 0.0250000 k( 7) = ( 0.0000000 0.2684002 -0.4675259), wk = 0.0250000 k( 8) = ( 0.0000000 0.2684002 -0.1110525), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5368003 -0.4908418), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5368003 -0.1343684), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5368003 0.2221049), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0976660 0.2001708), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0976660 0.5566442), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0976660 0.9131176), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0976660 -0.5127760), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0976660 -0.1563026), wk = 0.0250000 k( 17) = ( 0.2500000 0.1707342 0.4455917), wk = 0.0250000 k( 18) = ( 0.2500000 0.1707342 0.8020651), wk = 0.0250000 k( 19) = ( 0.2500000 0.1707342 1.1585385), wk = 0.0250000 k( 20) = ( 0.2500000 0.1707342 -0.2673550), wk = 0.0250000 k( 21) = ( 0.2500000 0.1707342 0.0891183), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6344663 -0.2906710), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6344663 0.0658024), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6344663 0.4222758), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6344663 -1.0036178), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6344663 -0.6471444), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3660662 -0.0452501), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3660662 0.3112233), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3660662 0.6676967), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3660662 -0.7581969), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3660662 -0.4017235), wk = 0.0250000 k( 32) = ( -0.5000000 0.1953320 -0.4003416), wk = 0.0125000 k( 33) = ( -0.5000000 0.1953320 -0.0438682), wk = 0.0250000 k( 34) = ( -0.5000000 0.1953320 0.3126051), wk = 0.0250000 k( 35) = ( -0.5000000 0.4637322 -0.1549207), wk = 0.0250000 k( 36) = ( -0.5000000 0.4637322 0.2015527), wk = 0.0250000 k( 37) = ( -0.5000000 0.4637322 0.5580261), wk = 0.0250000 k( 38) = ( -0.5000000 0.4637322 -0.8678675), wk = 0.0250000 k( 39) = ( -0.5000000 0.4637322 -0.5113941), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3414683 -0.8911835), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3414683 -0.5347101), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3414683 -0.1782367), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 194033 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 146053 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.49 Mb ( 1018, 96) NL pseudopotentials 1.62 Mb ( 509, 208) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.04 Mb ( 5389) G-vector shells 0.04 Mb ( 4981) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.96 Mb ( 1018, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.61 Mb ( 208, 2, 96) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 79.95681, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 15.3 secs per-process dynamical memory: 118.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.25E-04, avg # of iterations = 2.4 total cpu time spent up to now is 84.5 secs total energy = -676.10974959 Ry Harris-Foulkes estimate = -676.48578479 Ry estimated scf accuracy < 0.59127454 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-04, avg # of iterations = 4.5 total cpu time spent up to now is 125.7 secs total energy = -676.19067604 Ry Harris-Foulkes estimate = -676.41044653 Ry estimated scf accuracy < 0.42477958 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-04, avg # of iterations = 2.5 total cpu time spent up to now is 161.8 secs total energy = -676.29236623 Ry Harris-Foulkes estimate = -676.32225827 Ry estimated scf accuracy < 0.07155939 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-05, avg # of iterations = 2.5 total cpu time spent up to now is 197.6 secs total energy = -676.30614539 Ry Harris-Foulkes estimate = -676.30651209 Ry estimated scf accuracy < 0.00204570 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 6.2 total cpu time spent up to now is 240.3 secs total energy = -676.30640084 Ry Harris-Foulkes estimate = -676.30641164 Ry estimated scf accuracy < 0.00003874 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 3.0 total cpu time spent up to now is 277.1 secs total energy = -676.30641302 Ry Harris-Foulkes estimate = -676.30641195 Ry estimated scf accuracy < 0.00000083 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 3.8 total cpu time spent up to now is 325.7 secs total energy = -676.30641368 Ry Harris-Foulkes estimate = -676.30641374 Ry estimated scf accuracy < 0.00000038 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 359.0 secs total energy = -676.30641374 Ry Harris-Foulkes estimate = -676.30641374 Ry estimated scf accuracy < 0.00000006 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 2.8 total cpu time spent up to now is 393.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18275 PWs) bands (ev): -48.4598 -48.4598 -48.4593 -48.4593 -48.4587 -48.4587 -48.4584 -48.4584 -47.9839 -47.9839 -47.9765 -47.9765 -20.5124 -20.5124 -20.5109 -20.5109 -20.5084 -20.5084 -20.5023 -20.5023 -20.3464 -20.3464 -20.3427 -20.3427 -20.3394 -20.3394 -20.3356 -20.3356 -20.3194 -20.3194 -20.3145 -20.3145 -20.3121 -20.3121 -20.3065 -20.3065 -20.0670 -20.0670 -20.0313 -20.0313 -19.9010 -19.9010 -19.8643 -19.8643 -19.8424 -19.8424 -19.8320 -19.8320 -7.1361 -7.1361 -5.8334 -5.8334 -5.7816 -5.7816 -5.7502 -5.7502 -0.8470 -0.8470 -0.7896 -0.7896 0.6106 0.6106 1.4691 1.4691 1.5567 1.5567 1.6192 1.6192 1.7627 1.7627 1.7989 1.7989 3.0713 3.0713 3.2542 3.2542 3.3141 3.3141 3.5087 3.5087 4.5107 4.5107 5.1734 5.1734 6.3773 6.3773 6.7818 6.7818 6.9602 6.9602 7.3521 7.3521 7.9965 7.9965 8.1452 8.1453 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 0.0000 0.0000 0.0000 0.0000 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 0.3565 ( 18270 PWs) bands (ev): -48.4597 -48.4597 -48.4592 -48.4592 -48.4588 -48.4588 -48.4585 -48.4585 -47.9832 -47.9832 -47.9772 -47.9772 -20.5119 -20.5119 -20.5103 -20.5103 -20.5082 -20.5082 -20.5037 -20.5037 -20.3456 -20.3456 -20.3427 -20.3427 -20.3397 -20.3397 -20.3366 -20.3366 -20.3181 -20.3181 -20.3140 -20.3140 -20.3122 -20.3122 -20.3076 -20.3076 -20.0616 -20.0616 -20.0330 -20.0330 -19.8973 -19.8973 -19.8645 -19.8645 -19.8437 -19.8437 -19.8381 -19.8381 -7.0122 -7.0122 -5.9839 -5.9839 -5.7896 -5.7896 -5.7795 -5.7795 -0.8460 -0.8460 -0.6916 -0.6916 0.8566 0.8566 0.9282 0.9282 1.0645 1.0645 1.8429 1.8429 2.2425 2.2425 2.3345 2.3345 2.5963 2.5963 3.1019 3.1019 3.1949 3.1949 3.3465 3.3465 5.3859 5.3859 5.5665 5.5665 6.2646 6.2646 6.8229 6.8229 7.0995 7.0995 7.3357 7.3357 7.6984 7.6984 8.0002 8.0002 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 0.0000 0.0000 0.0000 0.0000 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 0.7129 ( 18256 PWs) bands (ev): -48.4593 -48.4593 -48.4591 -48.4591 -48.4590 -48.4590 -48.4588 -48.4588 -47.9813 -47.9813 -47.9790 -47.9790 -20.5100 -20.5100 -20.5091 -20.5091 -20.5082 -20.5082 -20.5068 -20.5068 -20.3440 -20.3440 -20.3419 -20.3419 -20.3408 -20.3408 -20.3386 -20.3386 -20.3154 -20.3154 -20.3133 -20.3133 -20.3125 -20.3125 -20.3100 -20.3100 -20.0497 -20.0497 -20.0389 -20.0389 -19.8859 -19.8859 -19.8708 -19.8708 -19.8469 -19.8469 -19.8464 -19.8464 -6.6980 -6.6980 -6.3199 -6.3199 -5.8290 -5.8290 -5.8025 -5.8025 -0.8226 -0.8226 -0.6795 -0.6795 0.4725 0.4725 0.4847 0.4847 1.7390 1.7390 1.8774 1.8774 2.5072 2.5072 2.6855 2.6855 2.7398 2.7398 3.0504 3.0504 3.2577 3.2577 3.3641 3.3641 5.4049 5.4049 5.7036 5.7036 6.3456 6.3456 6.6838 6.6838 6.9548 6.9548 7.2540 7.2540 7.4959 7.4959 7.6589 7.6589 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 0.0000 0.0000 0.0000 0.0000 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 0.2684 0.2454 ( 18240 PWs) bands (ev): -48.4597 -48.4597 -48.4591 -48.4591 -48.4589 -48.4589 -48.4585 -48.4585 -47.9828 -47.9828 -47.9776 -47.9776 -20.5118 -20.5118 -20.5097 -20.5097 -20.5089 -20.5089 -20.5036 -20.5036 -20.3455 -20.3455 -20.3425 -20.3425 -20.3400 -20.3400 -20.3368 -20.3368 -20.3180 -20.3180 -20.3132 -20.3132 -20.3129 -20.3129 -20.3075 -20.3075 -20.0589 -20.0589 -20.0340 -20.0340 -19.8951 -19.8951 -19.8650 -19.8650 -19.8442 -19.8442 -19.8408 -19.8408 -6.9760 -6.9760 -6.0628 -6.0628 -5.7830 -5.7830 -5.7604 -5.7604 -0.8101 -0.8101 -0.6901 -0.6901 0.8070 0.8070 1.0580 1.0580 1.1458 1.1458 1.6886 1.6886 2.2250 2.2250 2.4798 2.4798 2.5424 2.5424 2.8909 2.8909 3.2232 3.2232 3.3528 3.3528 5.6029 5.6029 5.6344 5.6344 5.7183 5.7183 6.7621 6.7621 7.1859 7.1859 7.5958 7.5958 7.6851 7.6851 7.8334 7.8334 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 0.0000 0.0000 0.0000 0.0000 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 0.2684 0.6019 ( 18249 PWs) bands (ev): -48.4593 -48.4593 -48.4591 -48.4591 -48.4589 -48.4589 -48.4588 -48.4588 -47.9808 -47.9808 -47.9796 -47.9796 -20.5104 -20.5104 -20.5097 -20.5097 -20.5076 -20.5076 -20.5063 -20.5063 -20.3439 -20.3439 -20.3430 -20.3430 -20.3398 -20.3398 -20.3388 -20.3388 -20.3156 -20.3156 -20.3145 -20.3145 -20.3111 -20.3111 -20.3098 -20.3098 -20.0466 -20.0466 -20.0411 -20.0411 -19.8821 -19.8821 -19.8742 -19.8742 -19.8474 -19.8474 -19.8470 -19.8470 -6.6467 -6.6467 -6.4290 -6.4290 -5.8007 -5.8007 -5.7785 -5.7785 -0.7360 -0.7360 -0.6561 -0.6561 0.5165 0.5165 0.6256 0.6256 1.7656 1.7656 1.8620 1.8620 2.2745 2.2745 2.4668 2.4668 2.5545 2.5545 2.7588 2.7588 3.2908 3.2908 3.5237 3.5237 5.5827 5.5827 5.7766 5.7766 6.1796 6.1796 6.7561 6.7561 7.0144 7.0144 7.3633 7.3633 7.9778 7.9778 8.0114 8.0115 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 0.0000 0.0000 0.0000 0.0000 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 0.2684 0.9584 ( 18249 PWs) bands (ev): -48.4594 -48.4594 -48.4592 -48.4592 -48.4589 -48.4589 -48.4588 -48.4588 -47.9819 -47.9819 -47.9785 -47.9785 -20.5105 -20.5105 -20.5096 -20.5096 -20.5077 -20.5077 -20.5063 -20.5063 -20.3444 -20.3444 -20.3418 -20.3418 -20.3409 -20.3409 -20.3380 -20.3380 -20.3158 -20.3158 -20.3132 -20.3132 -20.3128 -20.3128 -20.3095 -20.3095 -20.0528 -20.0528 -20.0369 -20.0369 -19.8894 -19.8894 -19.8680 -19.8680 -19.8459 -19.8459 -19.8454 -19.8454 -6.7594 -6.7594 -6.2362 -6.2362 -5.8375 -5.8375 -5.8151 -5.8151 -0.8237 -0.8237 -0.6096 -0.6096 0.4856 0.4856 0.5430 0.5430 1.4736 1.4736 2.1295 2.1295 2.3708 2.3708 2.6259 2.6259 2.7517 2.7517 3.0538 3.0538 3.1989 3.1989 3.3221 3.3221 5.3989 5.3989 5.8931 5.8931 6.1824 6.1824 6.7161 6.7161 7.0898 7.0898 7.2005 7.2005 7.5628 7.5628 8.0361 8.0361 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 0.0000 0.0000 0.0000 0.0000 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 0.2684-0.4675 ( 18259 PWs) bands (ev): -48.4596 -48.4596 -48.4594 -48.4594 -48.4586 -48.4586 -48.4585 -48.4585 -47.9835 -47.9835 -47.9769 -47.9769 -20.5117 -20.5117 -20.5111 -20.5111 -20.5065 -20.5065 -20.5047 -20.5047 -20.3453 -20.3453 -20.3436 -20.3436 -20.3386 -20.3386 -20.3367 -20.3367 -20.3173 -20.3173 -20.3155 -20.3155 -20.3109 -20.3109 -20.3085 -20.3085 -20.0639 -20.0639 -20.0322 -20.0322 -19.8989 -19.8989 -19.8643 -19.8643 -19.8432 -19.8432 -19.8356 -19.8356 -6.9966 -6.9966 -5.9266 -5.9266 -5.8605 -5.8605 -5.7991 -5.7991 -0.8461 -0.8461 -0.5519 -0.5519 0.6580 0.6580 0.9709 0.9709 1.0871 1.0871 1.9295 1.9295 2.2077 2.2077 2.3120 2.3120 2.4575 2.4575 2.9617 2.9617 3.1543 3.1543 3.4716 3.4716 5.6315 5.6315 6.1889 6.1889 6.4547 6.4547 6.6857 6.6857 7.2402 7.2402 7.3741 7.3741 7.4032 7.4032 7.7157 7.7157 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 0.0000 0.0000 0.0000 0.0000 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 0.2684-0.1111 ( 18258 PWs) bands (ev): -48.4598 -48.4598 -48.4593 -48.4593 -48.4587 -48.4587 -48.4584 -48.4584 -47.9838 -47.9838 -47.9765 -47.9765 -20.5123 -20.5123 -20.5110 -20.5110 -20.5078 -20.5078 -20.5029 -20.5029 -20.3461 -20.3461 -20.3431 -20.3431 -20.3389 -20.3389 -20.3359 -20.3359 -20.3189 -20.3189 -20.3149 -20.3149 -20.3116 -20.3116 -20.3071 -20.3071 -20.0666 -20.0666 -20.0314 -20.0314 -19.9007 -19.9007 -19.8643 -19.8643 -19.8425 -19.8425 -19.8325 -19.8325 -7.0942 -7.0942 -5.8475 -5.8475 -5.8083 -5.8083 -5.7821 -5.7821 -0.8355 -0.8355 -0.6868 -0.6868 0.5622 0.5622 1.3449 1.3449 1.5288 1.5288 1.6400 1.6400 1.8421 1.8421 2.0703 2.0703 2.5666 2.5666 3.0888 3.0888 3.3452 3.3452 3.4471 3.4471 5.3179 5.3179 5.3969 5.3969 6.3332 6.3332 6.5903 6.5903 6.8519 6.8519 7.4179 7.4179 7.8701 7.8701 7.9694 7.9695 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5368-0.4908 ( 18240 PWs) bands (ev): -48.4593 -48.4593 -48.4593 -48.4593 -48.4588 -48.4588 -48.4588 -48.4588 -47.9802 -47.9802 -47.9802 -47.9802 -20.5104 -20.5104 -20.5104 -20.5104 -20.5066 -20.5066 -20.5066 -20.5066 -20.3436 -20.3436 -20.3436 -20.3436 -20.3391 -20.3391 -20.3391 -20.3391 -20.3153 -20.3153 -20.3153 -20.3153 -20.3101 -20.3101 -20.3101 -20.3101 -20.0437 -20.0437 -20.0437 -20.0437 -19.8781 -19.8781 -19.8781 -19.8781 -19.8474 -19.8474 -19.8474 -19.8474 -6.5530 -6.5530 -6.5530 -6.5530 -5.7774 -5.7774 -5.7774 -5.7774 -0.6464 -0.6464 -0.6464 -0.6464 0.6691 0.6691 0.6691 0.6691 1.7239 1.7239 1.7239 1.7239 2.1773 2.1773 2.1773 2.1773 2.6305 2.6305 2.6305 2.6305 3.4337 3.4337 3.4337 3.4337 5.6200 5.6200 5.6200 5.6200 6.9165 6.9165 6.9165 6.9165 7.0370 7.0370 7.0370 7.0370 7.7035 7.7035 7.7035 7.7035 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5368-0.1344 ( 18258 PWs) bands (ev): -48.4596 -48.4596 -48.4591 -48.4591 -48.4589 -48.4589 -48.4586 -48.4586 -47.9824 -47.9824 -47.9780 -47.9780 -20.5114 -20.5114 -20.5094 -20.5094 -20.5087 -20.5087 -20.5046 -20.5046 -20.3450 -20.3450 -20.3424 -20.3424 -20.3403 -20.3403 -20.3373 -20.3373 -20.3171 -20.3171 -20.3132 -20.3132 -20.3128 -20.3128 -20.3083 -20.3083 -20.0560 -20.0560 -20.0353 -20.0353 -19.8925 -19.8925 -19.8661 -19.8661 -19.8450 -19.8450 -19.8434 -19.8434 -6.8707 -6.8707 -6.1531 -6.1531 -5.8157 -5.8157 -5.7851 -5.7851 -0.7940 -0.7940 -0.6122 -0.6122 0.6792 0.6792 0.8137 0.8137 1.2802 1.2802 1.9170 1.9170 2.1241 2.1241 2.4918 2.4918 2.6887 2.6887 2.9585 2.9585 3.2268 3.2268 3.3549 3.3549 5.2375 5.2375 5.9869 5.9869 6.1058 6.1058 6.5129 6.5129 7.1236 7.1236 7.5428 7.5428 7.6644 7.6644 8.0769 8.0769 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5368 0.2221 ( 18280 PWs) bands (ev): -48.4596 -48.4596 -48.4594 -48.4594 -48.4586 -48.4586 -48.4585 -48.4585 -47.9837 -47.9837 -47.9767 -47.9767 -20.5119 -20.5119 -20.5113 -20.5113 -20.5063 -20.5063 -20.5045 -20.5045 -20.3453 -20.3453 -20.3440 -20.3440 -20.3382 -20.3382 -20.3367 -20.3367 -20.3175 -20.3175 -20.3159 -20.3159 -20.3106 -20.3106 -20.3085 -20.3085 -20.0656 -20.0656 -20.0317 -20.0317 -19.9001 -19.9001 -19.8643 -19.8643 -19.8428 -19.8428 -19.8337 -19.8337 -7.0175 -7.0175 -5.8804 -5.8804 -5.8768 -5.8768 -5.8047 -5.8047 -0.8303 -0.8303 -0.5116 -0.5116 0.5573 0.5573 1.1232 1.1232 1.2511 1.2511 1.8742 1.8742 2.0522 2.0522 2.1940 2.1940 2.3256 2.3256 2.9762 2.9762 3.1458 3.1458 3.5417 3.5417 5.6972 5.6972 6.2779 6.2779 6.3827 6.3827 6.5448 6.5448 7.1470 7.1470 7.4249 7.4249 7.6476 7.6476 7.7482 7.7482 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0977 0.2002 ( 18266 PWs) bands (ev): -48.4598 -48.4598 -48.4593 -48.4593 -48.4587 -48.4587 -48.4584 -48.4584 -47.9839 -47.9839 -47.9765 -47.9765 -20.5122 -20.5122 -20.5112 -20.5112 -20.5074 -20.5074 -20.5031 -20.5031 -20.3460 -20.3460 -20.3434 -20.3434 -20.3386 -20.3386 -20.3360 -20.3360 -20.3187 -20.3187 -20.3152 -20.3152 -20.3113 -20.3113 -20.3074 -20.3074 -20.0670 -20.0670 -20.0313 -20.0313 -19.9010 -19.9010 -19.8643 -19.8643 -19.8425 -19.8425 -19.8320 -19.8320 -7.0877 -7.0877 -5.8407 -5.8407 -5.8202 -5.8202 -5.7887 -5.7887 -0.8235 -0.8235 -0.6558 -0.6558 0.4998 0.4998 1.4413 1.4413 1.5652 1.5652 1.6645 1.6645 1.6917 1.6917 2.1050 2.1050 2.4548 2.4548 3.0595 3.0595 3.3251 3.3251 3.4914 3.4914 5.4289 5.4289 5.5363 5.5363 6.5533 6.5533 6.5911 6.5911 6.7808 6.7808 7.4771 7.4772 7.8125 7.8125 7.8658 7.8658 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0977 0.5566 ( 18248 PWs) bands (ev): -48.4595 -48.4595 -48.4594 -48.4594 -48.4587 -48.4587 -48.4586 -48.4586 -47.9832 -47.9832 -47.9772 -47.9772 -20.5113 -20.5113 -20.5110 -20.5110 -20.5063 -20.5063 -20.5054 -20.5054 -20.3451 -20.3451 -20.3433 -20.3433 -20.3390 -20.3390 -20.3370 -20.3370 -20.3168 -20.3168 -20.3153 -20.3153 -20.3111 -20.3111 -20.3088 -20.3088 -20.0616 -20.0616 -20.0330 -20.0330 -19.8973 -19.8973 -19.8645 -19.8645 -19.8437 -19.8437 -19.8381 -19.8381 -6.9474 -6.9474 -5.9866 -5.9866 -5.8638 -5.8638 -5.8038 -5.8038 -0.8617 -0.8617 -0.5406 -0.5406 0.7409 0.7409 0.8430 0.8430 0.9618 0.9618 1.9572 1.9572 2.3858 2.3858 2.4938 2.4938 2.5534 2.5534 2.9212 2.9212 3.0669 3.0669 3.4266 3.4266 5.6282 5.6282 6.3080 6.3080 6.4679 6.4679 6.7099 6.7099 7.1155 7.1155 7.2356 7.2356 7.3334 7.3334 7.6140 7.6140 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0977 0.9131 ( 18247 PWs) bands (ev): -48.4593 -48.4593 -48.4591 -48.4591 -48.4590 -48.4590 -48.4588 -48.4588 -47.9813 -47.9813 -47.9790 -47.9790 -20.5103 -20.5103 -20.5088 -20.5088 -20.5085 -20.5085 -20.5065 -20.5065 -20.3440 -20.3440 -20.3421 -20.3421 -20.3407 -20.3407 -20.3385 -20.3385 -20.3155 -20.3155 -20.3135 -20.3135 -20.3123 -20.3123 -20.3098 -20.3098 -20.0497 -20.0497 -20.0389 -20.0389 -19.8859 -19.8859 -19.8707 -19.8707 -19.8469 -19.8469 -19.8464 -19.8464 -6.6849 -6.6849 -6.3359 -6.3359 -5.8260 -5.8260 -5.8106 -5.8106 -0.7813 -0.7813 -0.6481 -0.6481 0.4546 0.4546 0.5049 0.5049 1.6297 1.6297 2.1804 2.1804 2.3288 2.3288 2.5010 2.5010 2.7620 2.7620 2.9409 2.9409 3.3098 3.3098 3.4152 3.4152 5.3747 5.3747 5.7926 5.7926 6.0783 6.0783 6.6730 6.6730 7.1896 7.1896 7.4021 7.4021 7.5155 7.5155 8.0362 8.0363 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0977-0.5128 ( 18228 PWs) bands (ev): -48.4594 -48.4594 -48.4591 -48.4591 -48.4590 -48.4590 -48.4587 -48.4587 -47.9813 -47.9813 -47.9790 -47.9790 -20.5109 -20.5109 -20.5095 -20.5095 -20.5081 -20.5081 -20.5055 -20.5055 -20.3443 -20.3443 -20.3427 -20.3427 -20.3400 -20.3400 -20.3382 -20.3382 -20.3163 -20.3163 -20.3141 -20.3141 -20.3115 -20.3115 -20.3091 -20.3091 -20.0497 -20.0497 -20.0388 -20.0388 -19.8859 -19.8859 -19.8707 -19.8707 -19.8468 -19.8468 -19.8463 -19.8463 -6.7436 -6.7436 -6.3358 -6.3358 -5.7891 -5.7891 -5.7742 -5.7742 -0.7538 -0.7538 -0.6426 -0.6426 0.5684 0.5684 0.7258 0.7258 1.6369 1.6369 1.8777 1.8777 2.0968 2.0968 2.5112 2.5112 2.5659 2.5659 2.7301 2.7301 3.2895 3.2895 3.4855 3.4855 5.5150 5.5150 5.8993 5.8993 6.2731 6.2731 6.7435 6.7435 6.9046 6.9046 7.3224 7.3224 7.8414 7.8414 8.0990 8.0990 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0977-0.1563 ( 18260 PWs) bands (ev): -48.4597 -48.4597 -48.4592 -48.4592 -48.4588 -48.4588 -48.4585 -48.4585 -47.9832 -47.9832 -47.9772 -47.9772 -20.5120 -20.5120 -20.5101 -20.5101 -20.5087 -20.5087 -20.5032 -20.5032 -20.3458 -20.3458 -20.3426 -20.3426 -20.3398 -20.3398 -20.3364 -20.3364 -20.3185 -20.3185 -20.3136 -20.3136 -20.3127 -20.3127 -20.3072 -20.3072 -20.0616 -20.0616 -20.0330 -20.0330 -19.8973 -19.8973 -19.8645 -19.8645 -19.8436 -19.8436 -19.8381 -19.8381 -7.0277 -7.0277 -5.9857 -5.9857 -5.7885 -5.7885 -5.7594 -5.7594 -0.8295 -0.8295 -0.7082 -0.7082 0.8661 0.8661 1.0309 1.0309 1.1878 1.1878 1.6359 1.6359 2.1864 2.1864 2.3870 2.3870 2.6411 2.6411 3.0201 3.0201 3.1976 3.1976 3.3363 3.3363 5.4249 5.4249 5.5238 5.5238 5.7456 5.7456 6.7042 6.7042 7.2622 7.2622 7.4529 7.4529 7.7365 7.7365 7.8106 7.8106 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 0.0000 0.0000 0.0000 0.0000 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 0.1707 0.4456 ( 18247 PWs) bands (ev): -48.4596 -48.4596 -48.4592 -48.4592 -48.4588 -48.4588 -48.4586 -48.4586 -47.9828 -47.9828 -47.9776 -47.9776 -20.5116 -20.5116 -20.5100 -20.5100 -20.5081 -20.5081 -20.5043 -20.5043 -20.3452 -20.3452 -20.3426 -20.3426 -20.3399 -20.3399 -20.3370 -20.3370 -20.3174 -20.3174 -20.3137 -20.3137 -20.3124 -20.3124 -20.3081 -20.3081 -20.0589 -20.0589 -20.0340 -20.0340 -19.8951 -19.8951 -19.8650 -19.8650 -19.8443 -19.8443 -19.8408 -19.8408 -6.9235 -6.9235 -6.0644 -6.0644 -5.8283 -5.8283 -5.7941 -5.7941 -0.8296 -0.8296 -0.5902 -0.5902 0.7220 0.7220 0.8851 0.8851 1.1179 1.1179 1.9565 1.9565 2.1599 2.1599 2.4402 2.4402 2.6740 2.6740 3.0470 3.0470 3.1881 3.1881 3.3190 3.3190 5.3042 5.3042 5.9919 5.9919 6.0431 6.0431 6.4475 6.4475 7.2387 7.2387 7.5426 7.5426 7.7594 7.7594 7.9646 7.9646 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 0.0000 0.0000 0.0000 0.0000 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 0.1707 0.8021 ( 18234 PWs) bands (ev): -48.4592 -48.4592 -48.4591 -48.4591 -48.4590 -48.4590 -48.4589 -48.4589 -47.9808 -47.9808 -47.9796 -47.9796 -20.5093 -20.5093 -20.5088 -20.5088 -20.5083 -20.5083 -20.5077 -20.5077 -20.3435 -20.3435 -20.3423 -20.3423 -20.3404 -20.3404 -20.3392 -20.3392 -20.3148 -20.3148 -20.3137 -20.3137 -20.3119 -20.3119 -20.3106 -20.3106 -20.0466 -20.0466 -20.0411 -20.0411 -19.8821 -19.8821 -19.8742 -19.8742 -19.8474 -19.8474 -19.8470 -19.8470 -6.6002 -6.6002 -6.4177 -6.4177 -5.8276 -5.8276 -5.8143 -5.8143 -0.7855 -0.7855 -0.6983 -0.6983 0.3785 0.3785 0.3966 0.3966 1.8807 1.8807 2.2023 2.2023 2.4268 2.4268 2.5392 2.5392 2.8013 2.8013 2.9256 2.9256 3.3643 3.3643 3.3971 3.3971 5.4153 5.4153 5.6532 5.6532 6.2093 6.2093 6.3602 6.3602 7.2242 7.2242 7.4761 7.4761 7.5038 7.5038 7.8450 7.8450 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 0.0000 0.0000 0.0000 0.0000 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 0.1707 1.1585 ( 18263 PWs) bands (ev): -48.4594 -48.4594 -48.4592 -48.4592 -48.4589 -48.4589 -48.4587 -48.4587 -47.9819 -47.9819 -47.9785 -47.9785 -20.5107 -20.5107 -20.5094 -20.5094 -20.5081 -20.5081 -20.5060 -20.5060 -20.3445 -20.3445 -20.3419 -20.3419 -20.3408 -20.3408 -20.3380 -20.3380 -20.3160 -20.3160 -20.3131 -20.3131 -20.3128 -20.3128 -20.3094 -20.3094 -20.0528 -20.0528 -20.0369 -20.0369 -19.8894 -19.8894 -19.8680 -19.8680 -19.8459 -19.8459 -19.8454 -19.8454 -6.7732 -6.7732 -6.2353 -6.2353 -5.8320 -5.8320 -5.8026 -5.8026 -0.8268 -0.8268 -0.6136 -0.6136 0.5045 0.5045 0.5738 0.5738 1.4579 1.4579 2.1768 2.1768 2.2927 2.2927 2.6135 2.6135 2.6836 2.6836 3.0383 3.0383 3.2365 3.2365 3.3166 3.3166 5.3186 5.3186 6.0555 6.0555 6.1344 6.1344 6.6249 6.6249 6.9865 6.9865 7.2631 7.2631 7.7023 7.7023 8.1287 8.1287 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 0.0000 0.0000 0.0000 0.0000 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 0.1707-0.2674 ( 18240 PWs) bands (ev): -48.4597 -48.4597 -48.4592 -48.4592 -48.4587 -48.4587 -48.4584 -48.4584 -47.9835 -47.9835 -47.9769 -47.9769 -20.5121 -20.5121 -20.5105 -20.5105 -20.5082 -20.5082 -20.5031 -20.5031 -20.3459 -20.3459 -20.3428 -20.3428 -20.3394 -20.3394 -20.3361 -20.3361 -20.3186 -20.3186 -20.3141 -20.3141 -20.3122 -20.3122 -20.3071 -20.3071 -20.0639 -20.0639 -20.0322 -20.0322 -19.8989 -19.8989 -19.8643 -19.8643 -19.8431 -19.8431 -19.8356 -19.8356 -7.0352 -7.0352 -5.9252 -5.9252 -5.8320 -5.8320 -5.7773 -5.7773 -0.8395 -0.8395 -0.6282 -0.6282 0.7718 0.7718 1.1633 1.1633 1.2776 1.2776 1.6657 1.6657 2.1504 2.1504 2.2178 2.2178 2.5089 2.5089 3.0825 3.0825 3.2281 3.2281 3.3418 3.3418 5.4365 5.4365 5.6714 5.6714 5.8038 5.8038 6.2486 6.2486 6.9506 6.9506 7.5459 7.5459 7.5661 7.5661 8.0048 8.0048 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 0.0000 0.0000 0.0000 0.0000 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 0.1707 0.0891 ( 18223 PWs) bands (ev): -48.4598 -48.4598 -48.4592 -48.4592 -48.4587 -48.4587 -48.4584 -48.4584 -47.9838 -47.9838 -47.9765 -47.9765 -20.5123 -20.5123 -20.5108 -20.5108 -20.5083 -20.5083 -20.5024 -20.5024 -20.3462 -20.3462 -20.3427 -20.3427 -20.3393 -20.3393 -20.3356 -20.3356 -20.3192 -20.3192 -20.3143 -20.3143 -20.3122 -20.3122 -20.3065 -20.3065 -20.0666 -20.0666 -20.0314 -20.0314 -19.9007 -19.9007 -19.8642 -19.8642 -19.8425 -19.8425 -19.8324 -19.8324 -7.0949 -7.0949 -5.8452 -5.8452 -5.8388 -5.8388 -5.7613 -5.7613 -0.8685 -0.8685 -0.6671 -0.6671 0.7251 0.7251 1.4473 1.4473 1.5341 1.5341 1.6550 1.6550 1.9052 1.9052 1.9988 1.9988 2.4371 2.4371 3.1318 3.1318 3.3139 3.3139 3.3732 3.3732 5.3006 5.3006 5.6632 5.6632 5.7471 5.7471 6.1985 6.1985 6.2975 6.2975 7.3136 7.3136 7.3311 7.3311 8.3752 8.3752 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6345-0.2907 ( 18252 PWs) bands (ev): -48.4592 -48.4592 -48.4592 -48.4592 -48.4589 -48.4589 -48.4589 -48.4589 -47.9802 -47.9802 -47.9802 -47.9802 -20.5099 -20.5099 -20.5099 -20.5099 -20.5072 -20.5072 -20.5072 -20.5072 -20.3433 -20.3433 -20.3433 -20.3433 -20.3395 -20.3395 -20.3394 -20.3394 -20.3149 -20.3149 -20.3148 -20.3148 -20.3106 -20.3106 -20.3106 -20.3106 -20.0438 -20.0438 -20.0437 -20.0437 -19.8781 -19.8781 -19.8781 -19.8781 -19.8474 -19.8474 -19.8474 -19.8474 -6.5444 -6.5444 -6.5191 -6.5191 -5.8109 -5.8109 -5.7870 -5.7870 -0.7152 -0.7152 -0.6865 -0.6865 0.4776 0.4776 0.5493 0.5493 1.7406 1.7406 2.0413 2.0413 2.3477 2.3477 2.4477 2.4477 2.5840 2.5840 2.7877 2.7877 3.3123 3.3123 3.5285 3.5285 5.5913 5.5913 5.6839 5.6839 6.0741 6.0741 6.6994 6.6994 7.1233 7.1233 7.5997 7.5997 7.7721 7.7721 7.9104 7.9104 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6345 0.0658 ( 18261 PWs) bands (ev): -48.4594 -48.4594 -48.4593 -48.4593 -48.4588 -48.4588 -48.4587 -48.4587 -47.9824 -47.9824 -47.9780 -47.9780 -20.5107 -20.5107 -20.5103 -20.5103 -20.5070 -20.5070 -20.5061 -20.5061 -20.3447 -20.3447 -20.3423 -20.3423 -20.3403 -20.3403 -20.3376 -20.3376 -20.3161 -20.3161 -20.3140 -20.3140 -20.3121 -20.3121 -20.3093 -20.3093 -20.0560 -20.0560 -20.0353 -20.0353 -19.8925 -19.8925 -19.8661 -19.8661 -19.8451 -19.8451 -19.8435 -19.8435 -6.8358 -6.8358 -6.1403 -6.1403 -5.8492 -5.8492 -5.8046 -5.8046 -0.8649 -0.8649 -0.5929 -0.5929 0.5657 0.5657 0.6261 0.6261 1.2701 1.2701 2.0065 2.0065 2.5505 2.5505 2.6118 2.6118 2.8116 2.8116 2.9946 2.9946 3.0879 3.0879 3.2803 3.2803 5.4554 5.4554 6.1371 6.1371 6.3623 6.3623 6.7619 6.7619 6.9119 6.9119 7.1258 7.1258 7.4155 7.4155 7.8345 7.8345 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6345 0.4223 ( 18276 PWs) bands (ev): -48.4597 -48.4597 -48.4594 -48.4594 -48.4586 -48.4586 -48.4585 -48.4585 -47.9837 -47.9837 -47.9767 -47.9767 -20.5120 -20.5120 -20.5112 -20.5112 -20.5067 -20.5067 -20.5041 -20.5041 -20.3455 -20.3455 -20.3437 -20.3437 -20.3383 -20.3383 -20.3365 -20.3365 -20.3178 -20.3178 -20.3155 -20.3155 -20.3110 -20.3110 -20.3082 -20.3082 -20.0656 -20.0656 -20.0317 -20.0317 -19.9001 -19.9001 -19.8643 -19.8643 -19.8428 -19.8428 -19.8337 -19.8337 -7.0132 -7.0132 -5.8910 -5.8910 -5.8615 -5.8615 -5.8212 -5.8212 -0.8322 -0.8322 -0.4849 -0.4849 0.5725 0.5725 1.2122 1.2122 1.2722 1.2722 1.8633 1.8633 1.9865 1.9865 2.1359 2.1359 2.4017 2.4017 2.9331 2.9331 3.1233 3.1233 3.5293 3.5293 5.7319 5.7319 5.9675 5.9675 6.3867 6.3867 6.5845 6.5845 6.8827 6.8827 7.2919 7.2919 7.6246 7.6246 7.8226 7.8226 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6345-1.0036 ( 18248 PWs) bands (ev): -48.4598 -48.4598 -48.4593 -48.4593 -48.4587 -48.4587 -48.4584 -48.4584 -47.9837 -47.9837 -47.9767 -47.9767 -20.5122 -20.5122 -20.5108 -20.5108 -20.5080 -20.5080 -20.5028 -20.5028 -20.3461 -20.3461 -20.3429 -20.3429 -20.3392 -20.3392 -20.3359 -20.3359 -20.3188 -20.3188 -20.3144 -20.3144 -20.3121 -20.3121 -20.3070 -20.3070 -20.0656 -20.0656 -20.0317 -20.0317 -19.9001 -19.9001 -19.8643 -19.8643 -19.8428 -19.8428 -19.8337 -19.8337 -7.0423 -7.0423 -5.8875 -5.8875 -5.8620 -5.8620 -5.7853 -5.7853 -0.8564 -0.8564 -0.5543 -0.5543 0.7480 0.7480 1.3634 1.3634 1.4433 1.4433 1.6717 1.6717 2.0290 2.0290 2.1036 2.1036 2.2969 2.2969 3.0322 3.0322 3.2189 3.2189 3.3861 3.3861 5.3744 5.3744 5.7520 5.7520 6.0092 6.0092 6.2586 6.2586 6.3805 6.3805 7.1204 7.1204 7.5559 7.5559 7.7741 7.7741 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.6345-0.6471 ( 18246 PWs) bands (ev): -48.4596 -48.4596 -48.4591 -48.4591 -48.4589 -48.4589 -48.4586 -48.4586 -47.9824 -47.9824 -47.9780 -47.9780 -20.5116 -20.5116 -20.5093 -20.5093 -20.5090 -20.5090 -20.5041 -20.5041 -20.3451 -20.3451 -20.3426 -20.3426 -20.3401 -20.3401 -20.3372 -20.3372 -20.3175 -20.3175 -20.3135 -20.3135 -20.3125 -20.3125 -20.3080 -20.3080 -20.0560 -20.0560 -20.0353 -20.0353 -19.8926 -19.8926 -19.8661 -19.8661 -19.8450 -19.8450 -19.8434 -19.8434 -6.8664 -6.8664 -6.1681 -6.1681 -5.8419 -5.8419 -5.7601 -5.7601 -0.7119 -0.7119 -0.5960 -0.5960 0.8162 0.8162 0.9068 0.9068 1.2064 1.2064 1.7356 1.7356 2.0781 2.0781 2.4310 2.4310 2.7760 2.7760 2.8539 2.8539 3.2086 3.2086 3.3084 3.3084 4.9644 4.9644 6.1535 6.1535 6.3222 6.3222 6.4838 6.4838 6.9686 6.9686 7.4331 7.4331 7.5204 7.5204 7.6801 7.6801 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3661-0.0453 ( 18252 PWs) bands (ev): -48.4596 -48.4596 -48.4592 -48.4592 -48.4588 -48.4588 -48.4586 -48.4586 -47.9828 -47.9828 -47.9776 -47.9776 -20.5116 -20.5116 -20.5100 -20.5100 -20.5082 -20.5082 -20.5043 -20.5043 -20.3452 -20.3452 -20.3426 -20.3426 -20.3400 -20.3400 -20.3370 -20.3370 -20.3174 -20.3174 -20.3138 -20.3138 -20.3124 -20.3124 -20.3081 -20.3081 -20.0589 -20.0589 -20.0340 -20.0340 -19.8951 -19.8951 -19.8650 -19.8650 -19.8443 -19.8443 -19.8408 -19.8408 -6.9470 -6.9470 -6.0578 -6.0578 -5.8045 -5.8045 -5.7816 -5.7816 -0.8496 -0.8496 -0.6644 -0.6644 0.7578 0.7578 0.8701 0.8701 1.0931 1.0931 1.9390 1.9390 2.2489 2.2489 2.3942 2.3942 2.7023 2.7023 3.1013 3.1013 3.1512 3.1512 3.3051 3.3051 5.4190 5.4190 5.8178 5.8178 6.3798 6.3798 6.6663 6.6663 7.0719 7.0719 7.2256 7.2256 7.6354 7.6354 8.0617 8.0617 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3661 0.3112 ( 18265 PWs) bands (ev): -48.4596 -48.4596 -48.4595 -48.4595 -48.4586 -48.4586 -48.4585 -48.4585 -47.9838 -47.9838 -47.9766 -47.9766 -20.5118 -20.5118 -20.5116 -20.5116 -20.5058 -20.5058 -20.5047 -20.5047 -20.3451 -20.3451 -20.3444 -20.3444 -20.3376 -20.3376 -20.3368 -20.3368 -20.3173 -20.3173 -20.3165 -20.3165 -20.3099 -20.3099 -20.3089 -20.3089 -20.0666 -20.0666 -20.0314 -20.0314 -19.9007 -19.9007 -19.8643 -19.8643 -19.8426 -19.8426 -19.8325 -19.8325 -7.0360 -7.0360 -5.8680 -5.8680 -5.8646 -5.8646 -5.8008 -5.8008 -0.8025 -0.8025 -0.5212 -0.5212 0.4247 0.4247 1.3486 1.3486 1.4015 1.4015 1.7492 1.7492 1.8189 1.8189 1.9826 1.9826 2.5819 2.5819 2.8594 2.8594 3.1912 3.1912 3.5680 3.5680 5.8508 5.8508 6.0817 6.0817 6.5868 6.5868 6.8535 6.8535 7.1355 7.1355 7.4608 7.4608 7.4740 7.4740 7.8905 7.8905 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3661 0.6677 ( 18262 PWs) bands (ev): -48.4596 -48.4596 -48.4594 -48.4594 -48.4587 -48.4587 -48.4585 -48.4585 -47.9835 -47.9835 -47.9769 -47.9769 -20.5118 -20.5118 -20.5110 -20.5110 -20.5068 -20.5068 -20.5043 -20.5043 -20.3454 -20.3454 -20.3435 -20.3435 -20.3387 -20.3387 -20.3366 -20.3366 -20.3176 -20.3176 -20.3152 -20.3152 -20.3113 -20.3113 -20.3082 -20.3082 -20.0639 -20.0639 -20.0322 -20.0322 -19.8989 -19.8989 -19.8643 -19.8643 -19.8432 -19.8432 -19.8357 -19.8357 -6.9791 -6.9791 -5.9343 -5.9343 -5.8473 -5.8473 -5.8413 -5.8413 -0.8309 -0.8309 -0.4814 -0.4814 0.6265 0.6265 1.0696 1.0696 1.1744 1.1744 1.8211 1.8211 2.2017 2.2017 2.2809 2.2809 2.4978 2.4978 2.9020 2.9020 3.0686 3.0686 3.4645 3.4645 5.7158 5.7158 5.9336 5.9336 6.3594 6.3594 6.8963 6.8963 6.9069 6.9069 7.1007 7.1007 7.4371 7.4371 7.6927 7.6927 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3661-0.7582 ( 18242 PWs) bands (ev): -48.4595 -48.4595 -48.4590 -48.4590 -48.4590 -48.4590 -48.4586 -48.4586 -47.9819 -47.9819 -47.9785 -47.9785 -20.5112 -20.5112 -20.5092 -20.5092 -20.5087 -20.5087 -20.5049 -20.5049 -20.3447 -20.3447 -20.3425 -20.3425 -20.3402 -20.3402 -20.3377 -20.3377 -20.3168 -20.3168 -20.3137 -20.3137 -20.3121 -20.3121 -20.3086 -20.3086 -20.0528 -20.0528 -20.0369 -20.0369 -19.8894 -19.8894 -19.8680 -19.8680 -19.8458 -19.8458 -19.8454 -19.8454 -6.7782 -6.7782 -6.2646 -6.2646 -5.8409 -5.8409 -5.7712 -5.7712 -0.6873 -0.6873 -0.5999 -0.5999 0.6270 0.6270 0.8058 0.8058 1.3001 1.3001 1.8948 1.8948 2.1773 2.1773 2.4603 2.4603 2.7245 2.7245 2.8017 2.8017 3.2747 3.2747 3.3492 3.3492 5.0679 5.0679 6.0722 6.0722 6.3206 6.3206 6.7889 6.7889 7.1172 7.1172 7.2498 7.2498 7.4181 7.4181 7.8272 7.8272 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3661-0.4017 ( 18266 PWs) bands (ev): -48.4594 -48.4594 -48.4592 -48.4592 -48.4589 -48.4589 -48.4587 -48.4587 -47.9808 -47.9808 -47.9796 -47.9796 -20.5107 -20.5107 -20.5101 -20.5101 -20.5073 -20.5073 -20.5060 -20.5060 -20.3440 -20.3440 -20.3433 -20.3433 -20.3396 -20.3396 -20.3387 -20.3387 -20.3159 -20.3159 -20.3148 -20.3148 -20.3108 -20.3108 -20.3095 -20.3095 -20.0466 -20.0466 -20.0412 -20.0412 -19.8821 -19.8821 -19.8743 -19.8743 -19.8474 -19.8474 -19.8470 -19.8470 -6.6718 -6.6718 -6.4312 -6.4312 -5.7927 -5.7927 -5.7561 -5.7561 -0.7174 -0.7174 -0.6132 -0.6132 0.5399 0.5399 0.7971 0.7971 1.7112 1.7112 1.7365 1.7365 2.1618 2.1618 2.4503 2.4503 2.4903 2.4903 2.5577 2.5577 3.2762 3.2762 3.5784 3.5784 5.6092 5.6092 5.8403 5.8403 6.3069 6.3069 6.6226 6.6226 7.3210 7.3210 7.5246 7.5246 7.8676 7.8676 7.9608 7.9608 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 0.0000 0.0000 0.0000 0.0000 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 0.1953-0.4003 ( 18270 PWs) bands (ev): -48.4596 -48.4596 -48.4596 -48.4596 -48.4586 -48.4586 -48.4585 -48.4585 -47.9839 -47.9839 -47.9765 -47.9765 -20.5118 -20.5118 -20.5117 -20.5117 -20.5053 -20.5053 -20.5051 -20.5051 -20.3448 -20.3448 -20.3448 -20.3448 -20.3372 -20.3372 -20.3371 -20.3371 -20.3170 -20.3170 -20.3169 -20.3169 -20.3095 -20.3095 -20.3093 -20.3093 -20.0670 -20.0670 -20.0313 -20.0313 -19.9010 -19.9010 -19.8643 -19.8643 -19.8425 -19.8425 -19.8320 -19.8320 -7.0339 -7.0339 -5.8913 -5.8913 -5.8432 -5.8432 -5.8049 -5.8049 -0.7985 -0.7985 -0.4991 -0.4991 0.4400 0.4400 1.4284 1.4284 1.5194 1.5194 1.5689 1.5689 1.7307 1.7307 2.1405 2.1405 2.3155 2.3155 2.9684 2.9684 3.1665 3.1665 3.5839 3.5839 5.8101 5.8101 6.3762 6.3762 6.6186 6.6186 6.7525 6.7525 6.8859 6.8859 7.5375 7.5375 7.5779 7.5779 7.5799 7.5799 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 0.0000 0.0000 0.0000 0.0000 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 0.1953-0.0439 ( 18255 PWs) bands (ev): -48.4596 -48.4596 -48.4593 -48.4593 -48.4587 -48.4587 -48.4585 -48.4585 -47.9832 -47.9832 -47.9772 -47.9772 -20.5117 -20.5117 -20.5105 -20.5105 -20.5075 -20.5075 -20.5042 -20.5042 -20.3454 -20.3454 -20.3430 -20.3430 -20.3394 -20.3394 -20.3367 -20.3367 -20.3176 -20.3176 -20.3145 -20.3145 -20.3118 -20.3118 -20.3081 -20.3081 -20.0616 -20.0616 -20.0330 -20.0330 -19.8973 -19.8973 -19.8645 -19.8645 -19.8437 -19.8437 -19.8381 -19.8381 -6.9651 -6.9651 -5.9877 -5.9877 -5.8440 -5.8440 -5.8006 -5.8006 -0.8483 -0.8483 -0.5619 -0.5619 0.7539 0.7539 0.9615 0.9615 1.0042 1.0042 2.0152 2.0152 2.1391 2.1391 2.3588 2.3588 2.5969 2.5969 3.0033 3.0033 3.1746 3.1746 3.3867 3.3867 5.4321 5.4321 6.0241 6.0241 6.1116 6.1116 6.4125 6.4125 7.3243 7.3243 7.4755 7.4755 7.7581 7.7581 8.0195 8.0195 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4637-0.1549 ( 18256 PWs) bands (ev): -48.4594 -48.4594 -48.4594 -48.4594 -48.4587 -48.4587 -48.4587 -48.4587 -47.9828 -47.9828 -47.9776 -47.9776 -20.5109 -20.5109 -20.5108 -20.5108 -20.5063 -20.5063 -20.5061 -20.5061 -20.3449 -20.3449 -20.3428 -20.3428 -20.3397 -20.3397 -20.3373 -20.3373 -20.3164 -20.3164 -20.3148 -20.3148 -20.3116 -20.3116 -20.3091 -20.3091 -20.0590 -20.0590 -20.0340 -20.0340 -19.8951 -19.8951 -19.8650 -19.8650 -19.8444 -19.8444 -19.8408 -19.8408 -6.8909 -6.8909 -6.0594 -6.0594 -5.8602 -5.8602 -5.8089 -5.8089 -0.8659 -0.8659 -0.5488 -0.5488 0.6491 0.6491 0.7298 0.7298 1.0798 1.0798 1.9939 1.9939 2.4922 2.4922 2.5825 2.5825 2.7625 2.7625 2.8947 2.8947 2.9998 2.9998 3.3685 3.3685 5.5734 5.5734 6.3257 6.3257 6.3559 6.3559 6.7138 6.7138 7.0374 7.0374 7.1185 7.1185 7.3747 7.3747 7.6761 7.6761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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7.9603 7.9603 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3415-0.8912 ( 18256 PWs) bands (ev): -48.4591 -48.4591 -48.4591 -48.4591 -48.4590 -48.4590 -48.4590 -48.4590 -47.9802 -47.9802 -47.9802 -47.9802 -20.5086 -20.5086 -20.5086 -20.5086 -20.5084 -20.5084 -20.5084 -20.5084 -20.3429 -20.3429 -20.3429 -20.3429 -20.3398 -20.3398 -20.3398 -20.3398 -20.3142 -20.3142 -20.3142 -20.3142 -20.3113 -20.3113 -20.3113 -20.3113 -20.0438 -20.0438 -20.0438 -20.0438 -19.8781 -19.8781 -19.8781 -19.8781 -19.8474 -19.8474 -19.8474 -19.8474 -6.5095 -6.5095 -6.5095 -6.5095 -5.8214 -5.8214 -5.8214 -5.8214 -0.7542 -0.7542 -0.7542 -0.7542 0.4021 0.4021 0.4021 0.4021 1.9683 1.9683 1.9683 1.9683 2.4710 2.4710 2.4710 2.4710 2.9801 2.9801 2.9801 2.9801 3.4135 3.4135 3.4135 3.4135 5.3770 5.3770 5.3770 5.3770 6.5184 6.5184 6.5184 6.5184 7.0071 7.0071 7.0071 7.0071 7.9120 7.9120 7.9120 7.9120 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3415-0.5347 ( 18257 PWs) bands (ev): -48.4595 -48.4595 -48.4592 -48.4592 -48.4589 -48.4589 -48.4586 -48.4586 -47.9824 -47.9824 -47.9780 -47.9780 -20.5111 -20.5111 -20.5097 -20.5097 -20.5081 -20.5081 -20.5052 -20.5052 -20.3448 -20.3448 -20.3423 -20.3423 -20.3403 -20.3403 -20.3375 -20.3375 -20.3167 -20.3167 -20.3134 -20.3134 -20.3127 -20.3127 -20.3088 -20.3088 -20.0560 -20.0560 -20.0353 -20.0353 -19.8925 -19.8925 -19.8661 -19.8661 -19.8450 -19.8450 -19.8434 -19.8434 -6.8320 -6.8320 -6.1555 -6.1555 -5.8402 -5.8402 -5.8148 -5.8148 -0.7856 -0.7856 -0.5686 -0.5686 0.5865 0.5865 0.7186 0.7186 1.3091 1.3091 1.9917 1.9917 2.2443 2.2443 2.5069 2.5069 2.7792 2.7792 3.0015 3.0015 3.1819 3.1819 3.2652 3.2652 5.3571 5.3571 5.9502 5.9502 6.1877 6.1877 6.8342 6.8342 7.0418 7.0418 7.1853 7.1853 7.6724 7.6725 7.7705 7.7705 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3415-0.1782 ( 18240 PWs) bands (ev): -48.4598 -48.4598 -48.4592 -48.4592 -48.4587 -48.4587 -48.4584 -48.4584 -47.9837 -47.9837 -47.9767 -47.9767 -20.5122 -20.5122 -20.5107 -20.5107 -20.5082 -20.5082 -20.5026 -20.5026 -20.3461 -20.3461 -20.3428 -20.3428 -20.3393 -20.3393 -20.3358 -20.3358 -20.3189 -20.3189 -20.3142 -20.3142 -20.3123 -20.3123 -20.3068 -20.3068 -20.0656 -20.0656 -20.0317 -20.0317 -19.9000 -19.9000 -19.8643 -19.8643 -19.8427 -19.8427 -19.8337 -19.8337 -7.0376 -7.0376 -5.8979 -5.8979 -5.8717 -5.8717 -5.7767 -5.7767 -0.8639 -0.8639 -0.5341 -0.5341 0.8211 0.8211 1.4222 1.4222 1.4593 1.4593 1.6757 1.6757 1.9482 1.9482 2.0964 2.0964 2.2963 2.2963 3.0159 3.0159 3.2087 3.2087 3.3661 3.3661 5.1987 5.1987 5.7020 5.7020 6.1436 6.1436 6.2812 6.2812 6.4154 6.4154 6.7693 6.7693 7.2990 7.2990 7.9957 7.9958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9579 ev ! total energy = -676.30641375 Ry Harris-Foulkes estimate = -676.30641375 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -516.74612448 Ry hartree contribution = 279.08770887 Ry xc contribution = -140.25075627 Ry ewald contribution = -298.39724187 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na3AlAs2.save init_run : 13.06s CPU 13.30s WALL ( 1 calls) electrons : 371.61s CPU 377.99s WALL ( 1 calls) Called by init_run: wfcinit : 12.32s CPU 12.46s WALL ( 1 calls) potinit : 0.15s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 316.47s CPU 321.68s WALL ( 10 calls) sum_band : 53.67s CPU 54.36s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.17s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.16s CPU 0.16s WALL ( 10 calls) newd : 1.14s CPU 1.66s WALL ( 10 calls) mix_rho : 0.12s CPU 0.12s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.01s CPU 1.00s WALL ( 882 calls) cegterg : 304.58s CPU 309.38s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.55s CPU 1.53s WALL ( 420 calls) addusdens : 0.94s CPU 1.38s WALL ( 10 calls) Called by *egterg: h_psi : 249.92s CPU 250.96s WALL ( 1881 calls) s_psi : 9.08s CPU 9.01s WALL ( 1881 calls) g_psi : 0.42s CPU 0.39s WALL ( 1419 calls) cdiaghg : 25.07s CPU 25.35s WALL ( 1797 calls) cegterg:over : 10.20s CPU 10.18s WALL ( 1419 calls) cegterg:upda : 10.00s CPU 9.98s WALL ( 1419 calls) cegterg:last : 4.10s CPU 4.03s WALL ( 420 calls) cdiaghg:chol : 1.54s CPU 1.50s WALL ( 1797 calls) cdiaghg:inve : 1.07s CPU 1.11s WALL ( 1797 calls) cdiaghg:para : 1.92s CPU 1.92s WALL ( 3594 calls) Called by h_psi: h_psi:vloc : 231.60s CPU 232.46s WALL ( 1881 calls) h_psi:vnl : 17.34s CPU 17.44s WALL ( 1881 calls) add_vuspsi : 8.28s CPU 8.43s WALL ( 1881 calls) General routines calbec : 12.18s CPU 12.21s WALL ( 2301 calls) fft : 0.37s CPU 0.39s WALL ( 304 calls) ffts : 0.10s CPU 0.08s WALL ( 80 calls) fftw : 261.41s CPU 262.45s WALL ( 499932 calls) interpolate : 0.17s CPU 0.18s WALL ( 80 calls) Parallel routines fft_scatter : 62.52s CPU 62.55s WALL ( 500316 calls) PWSCF : 6m36.13s CPU 6m48.30s WALL This run was terminated on: 19:22: 2 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=