Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:42:38 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 97 48 13 8368 2904 415 Max 98 49 14 8376 2936 421 Sum 7039 3497 957 602815 210231 30059 bravais-lattice index = 14 lattice parameter (alat) = 11.8051 a.u. unit-cell volume = 2174.5092 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 646.0000 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)= 11.805118 celldm(2)= 0.984152 celldm(3)= 1.344485 celldm(4)= 0.046409 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.984152 0.000000 ) a(3) = ( 0.000000 0.062396 1.343037 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.016103 -0.047207 ) b(3) = ( 0.000000 0.000000 0.744581 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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. # 3 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) Na 9.00 22.98980 Na( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.2481938), wk = 0.0416667 k( 3) = ( 0.0000000 0.2540257 -0.0118018), wk = 0.0416667 k( 4) = ( 0.0000000 0.2540257 0.2363919), wk = 0.0416667 k( 5) = ( 0.0000000 0.2540257 -0.2599956), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5080514 0.0236036), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5080514 0.2717974), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2481938), wk = 0.0833333 k( 10) = ( 0.2500000 0.2540257 -0.0118018), wk = 0.0833333 k( 11) = ( 0.2500000 0.2540257 0.2363919), wk = 0.0833333 k( 12) = ( 0.2500000 0.2540257 -0.2599956), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5080514 0.0236036), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5080514 0.2717974), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2481938), wk = 0.0416667 k( 17) = ( -0.5000000 0.2540257 -0.0118018), wk = 0.0416667 k( 18) = ( -0.5000000 0.2540257 0.2363919), wk = 0.0416667 k( 19) = ( -0.5000000 0.2540257 -0.2599956), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5080514 0.0236036), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5080514 0.2717974), 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 = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 602815 G-vectors FFT dimensions: ( 96, 96, 135) Smooth grid: 210231 G-vectors FFT dimensions: ( 72, 72, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 742, 154) NL pseudopotentials 2.58 Mb ( 371, 456) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8375) G-vector shells 0.06 Mb ( 8223) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.97 Mb ( 742, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.14 Mb ( 456, 2, 154) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 127.83283, renormalised to 128.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 12.1 secs per-process dynamical memory: 191.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 39.7 secs total energy = -900.24143606 Ry Harris-Foulkes estimate = -905.65913691 Ry estimated scf accuracy < 6.72596963 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 5.0 total cpu time spent up to now is 79.3 secs total energy = -893.37844293 Ry Harris-Foulkes estimate = -913.85943676 Ry estimated scf accuracy < 82.11099937 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-03, avg # of iterations = 5.2 total cpu time spent up to now is 115.6 secs total energy = -903.79513125 Ry Harris-Foulkes estimate = -904.87073158 Ry estimated scf accuracy < 3.18438863 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-03, avg # of iterations = 3.8 total cpu time spent up to now is 140.9 secs total energy = -903.99230924 Ry Harris-Foulkes estimate = -904.14258627 Ry estimated scf accuracy < 0.56942528 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 5.4 total cpu time spent up to now is 178.8 secs total energy = -904.14456123 Ry Harris-Foulkes estimate = -904.16455464 Ry estimated scf accuracy < 0.04020035 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 5.7 total cpu time spent up to now is 213.5 secs total energy = -904.15474899 Ry Harris-Foulkes estimate = -904.15812115 Ry estimated scf accuracy < 0.02200911 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 236.1 secs total energy = -904.15337654 Ry Harris-Foulkes estimate = -904.15782175 Ry estimated scf accuracy < 0.01959554 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 257.4 secs total energy = -904.15443889 Ry Harris-Foulkes estimate = -904.15499585 Ry estimated scf accuracy < 0.00204407 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 5.9 total cpu time spent up to now is 292.8 secs total energy = -904.15504670 Ry Harris-Foulkes estimate = -904.15515131 Ry estimated scf accuracy < 0.00040511 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-07, avg # of iterations = 2.5 total cpu time spent up to now is 315.2 secs total energy = -904.15502143 Ry Harris-Foulkes estimate = -904.15508482 Ry estimated scf accuracy < 0.00024966 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 340.9 secs total energy = -904.15507431 Ry Harris-Foulkes estimate = -904.15508588 Ry estimated scf accuracy < 0.00003454 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 4.2 total cpu time spent up to now is 369.6 secs total energy = -904.15508046 Ry Harris-Foulkes estimate = -904.15508179 Ry estimated scf accuracy < 0.00000612 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-09, avg # of iterations = 2.6 total cpu time spent up to now is 392.4 secs total energy = -904.15508110 Ry Harris-Foulkes estimate = -904.15508133 Ry estimated scf accuracy < 0.00000069 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 4.2 total cpu time spent up to now is 428.8 secs total energy = -904.15508150 Ry Harris-Foulkes estimate = -904.15508150 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-12, avg # of iterations = 3.6 total cpu time spent up to now is 461.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26309 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5975 -44.5975 -44.5961 -44.5961 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6693 -16.6693 -16.6597 -16.6597 -16.5030 -16.5030 -16.4927 -16.4927 -16.4749 -16.4749 -16.4654 -16.4654 -14.0137 -14.0137 -13.9245 -13.9245 -13.6779 -13.6779 -13.5418 -13.5418 -11.0187 -11.0187 -10.9957 -10.9957 -10.5845 -10.5845 -10.5700 -10.5700 -10.5538 -10.5538 -10.5292 -10.5292 -10.5080 -10.5080 -10.4976 -10.4976 -2.8588 -2.8588 -2.8234 -2.8234 -2.7497 -2.7497 -2.2748 -2.2748 -1.6724 -1.6724 -1.5072 -1.5072 -1.4721 -1.4721 -1.3671 -1.3671 -1.2962 -1.2962 -1.0121 -1.0121 -0.8818 -0.8818 -0.7387 -0.7387 2.2893 2.2893 2.3103 2.3103 2.3981 2.3981 2.4130 2.4130 2.4851 2.4851 2.5394 2.5394 2.5803 2.5803 2.5876 2.5876 2.6002 2.6002 2.6931 2.6931 2.9664 2.9664 3.1329 3.1329 3.4486 3.4486 3.4600 3.4600 3.6311 3.6311 3.7614 3.7614 3.7654 3.7654 3.8606 3.8606 4.5473 4.5473 4.5973 4.5973 4.6411 4.6411 4.6633 4.6633 4.6981 4.6981 4.7385 4.7385 8.8813 8.8813 8.9317 8.9317 8.9472 8.9472 9.0798 9.0798 9.4572 9.4572 9.8839 9.8839 9.9835 9.9835 9.9886 9.9886 10.1347 10.1347 10.2361 10.2361 10.2637 10.2637 10.7877 10.7877 10.8359 10.8359 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2482 ( 26305 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5975 -44.5975 -44.5961 -44.5961 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6693 -16.6693 -16.6598 -16.6598 -16.5031 -16.5031 -16.4927 -16.4927 -16.4749 -16.4749 -16.4654 -16.4654 -13.9906 -13.9906 -13.9453 -13.9453 -13.6794 -13.6794 -13.5419 -13.5419 -11.0592 -11.0592 -10.9663 -10.9663 -10.5827 -10.5827 -10.5706 -10.5706 -10.5513 -10.5513 -10.5297 -10.5297 -10.5087 -10.5087 -10.4899 -10.4899 -2.9063 -2.9063 -2.8037 -2.8037 -2.7383 -2.7383 -2.2608 -2.2608 -1.6510 -1.6510 -1.5707 -1.5707 -1.4941 -1.4941 -1.3924 -1.3924 -1.1903 -1.1903 -1.0033 -1.0033 -0.8080 -0.8080 -0.7259 -0.7259 2.1650 2.1650 2.3230 2.3230 2.3620 2.3620 2.3872 2.3872 2.4743 2.4743 2.4857 2.4857 2.5297 2.5297 2.5483 2.5483 2.5991 2.5991 2.6781 2.6781 2.8536 2.8536 3.0662 3.0662 3.5154 3.5154 3.6055 3.6055 3.6433 3.6433 3.6971 3.6971 3.8785 3.8785 3.9570 3.9570 4.5478 4.5478 4.5835 4.5835 4.6343 4.6343 4.6795 4.6795 4.6826 4.6826 4.7055 4.7055 8.8724 8.8724 9.0109 9.0109 9.0216 9.0216 9.0846 9.0846 9.6591 9.6591 9.9068 9.9068 10.0167 10.0167 10.0928 10.0928 10.1724 10.1724 10.2808 10.2808 10.3901 10.3901 10.8507 10.8507 10.9041 10.9042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2540-0.0118 ( 26301 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5975 -44.5975 -44.5961 -44.5961 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6693 -16.6693 -16.6600 -16.6600 -16.5031 -16.5031 -16.4930 -16.4930 -16.4749 -16.4749 -16.4654 -16.4654 -13.9925 -13.9925 -13.9245 -13.9245 -13.6777 -13.6777 -13.5492 -13.5492 -11.0307 -11.0307 -10.9889 -10.9889 -10.6004 -10.6004 -10.5758 -10.5758 -10.5540 -10.5540 -10.5316 -10.5316 -10.5126 -10.5126 -10.5059 -10.5059 -2.8655 -2.8655 -2.8121 -2.8121 -2.6663 -2.6663 -2.3332 -2.3332 -1.6601 -1.6601 -1.5228 -1.5228 -1.4338 -1.4338 -1.3096 -1.3096 -1.2238 -1.2238 -0.9995 -0.9995 -0.8622 -0.8622 -0.7186 -0.7186 2.1606 2.1606 2.2318 2.2318 2.3269 2.3269 2.4263 2.4263 2.4711 2.4711 2.5131 2.5131 2.5303 2.5303 2.6122 2.6122 2.6315 2.6315 2.7184 2.7184 3.0002 3.0002 3.1190 3.1190 3.4077 3.4077 3.5135 3.5135 3.6725 3.6725 3.6912 3.6912 3.7421 3.7421 3.8992 3.8992 4.5153 4.5153 4.5669 4.5669 4.5964 4.5964 4.6292 4.6292 4.6514 4.6514 4.7257 4.7257 8.8627 8.8627 8.9108 8.9108 8.9392 8.9392 9.0685 9.0685 9.6431 9.6431 10.0605 10.0605 10.1022 10.1022 10.1314 10.1314 10.1973 10.1973 10.2519 10.2519 10.4133 10.4133 10.5589 10.5589 10.8076 10.8076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2540 0.2364 ( 26287 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5975 -44.5975 -44.5961 -44.5961 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6693 -16.6693 -16.6600 -16.6600 -16.5031 -16.5031 -16.4930 -16.4930 -16.4749 -16.4749 -16.4654 -16.4654 -13.9790 -13.9790 -13.9348 -13.9348 -13.6792 -13.6792 -13.5499 -13.5499 -11.0429 -11.0429 -10.9926 -10.9926 -10.6121 -10.6121 -10.5603 -10.5603 -10.5521 -10.5521 -10.5304 -10.5304 -10.5197 -10.5197 -10.4916 -10.4916 -2.8872 -2.8872 -2.7921 -2.7921 -2.6622 -2.6622 -2.3140 -2.3140 -1.6549 -1.6549 -1.4694 -1.4694 -1.4422 -1.4422 -1.3939 -1.3939 -1.1916 -1.1916 -1.0085 -1.0085 -0.8033 -0.8033 -0.7219 -0.7219 2.1426 2.1426 2.1902 2.1902 2.2946 2.2946 2.3998 2.3998 2.4286 2.4286 2.4426 2.4426 2.5249 2.5249 2.5487 2.5487 2.6238 2.6238 2.7143 2.7143 2.9228 2.9228 3.0460 3.0460 3.5511 3.5511 3.5956 3.5956 3.6598 3.6598 3.7063 3.7063 3.9116 3.9116 3.9219 3.9219 4.5020 4.5020 4.5248 4.5248 4.5520 4.5520 4.6055 4.6055 4.6764 4.6764 4.7395 4.7395 8.8726 8.8726 8.9781 8.9781 8.9965 8.9965 9.0750 9.0750 9.7068 9.7068 9.9965 9.9965 10.0923 10.0923 10.2153 10.2153 10.3241 10.3241 10.3635 10.3635 10.7632 10.7632 10.8544 10.8544 10.8699 10.8699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2540-0.2600 ( 26283 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5975 -44.5975 -44.5961 -44.5961 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6693 -16.6693 -16.6600 -16.6600 -16.5031 -16.5031 -16.4930 -16.4930 -16.4749 -16.4749 -16.4654 -16.4654 -13.9695 -13.9695 -13.9451 -13.9451 -13.6786 -13.6786 -13.5497 -13.5497 -11.0614 -11.0614 -10.9718 -10.9718 -10.6069 -10.6069 -10.5645 -10.5645 -10.5521 -10.5521 -10.5306 -10.5306 -10.5181 -10.5181 -10.4960 -10.4960 -2.9073 -2.9073 -2.7725 -2.7725 -2.6675 -2.6675 -2.3119 -2.3119 -1.6656 -1.6656 -1.5618 -1.5618 -1.4263 -1.4263 -1.3136 -1.3136 -1.1868 -1.1868 -0.9822 -0.9822 -0.8251 -0.8251 -0.7029 -0.7029 2.1021 2.1021 2.2246 2.2246 2.3126 2.3126 2.3947 2.3947 2.4261 2.4261 2.4608 2.4608 2.5195 2.5195 2.5349 2.5349 2.6183 2.6183 2.7184 2.7184 2.9002 2.9002 3.0310 3.0310 3.4715 3.4715 3.6527 3.6527 3.6886 3.6886 3.7041 3.7041 3.9028 3.9028 3.9341 3.9341 4.4838 4.4838 4.5604 4.5604 4.5782 4.5782 4.5946 4.5946 4.6781 4.6781 4.7061 4.7061 8.8698 8.8698 8.9641 8.9641 9.0136 9.0136 9.0653 9.0653 9.6382 9.6382 9.9500 9.9500 9.9898 9.9898 10.2731 10.2731 10.3382 10.3382 10.3701 10.3701 10.6278 10.6278 10.7220 10.7220 10.9775 10.9775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5081 0.0236 ( 26230 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5975 -44.5975 -44.5961 -44.5961 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6694 -16.6694 -16.6603 -16.6603 -16.5032 -16.5032 -16.4934 -16.4934 -16.4749 -16.4749 -16.4654 -16.4654 -13.9666 -13.9666 -13.9282 -13.9282 -13.6778 -13.6778 -13.5574 -13.5574 -11.0401 -11.0401 -10.9851 -10.9851 -10.6164 -10.6164 -10.5802 -10.5802 -10.5542 -10.5542 -10.5351 -10.5351 -10.5212 -10.5212 -10.5099 -10.5099 -2.8682 -2.8682 -2.8073 -2.8073 -2.5402 -2.5402 -2.4302 -2.4302 -1.6284 -1.6284 -1.5870 -1.5870 -1.3684 -1.3684 -1.2888 -1.2888 -1.1071 -1.1071 -0.9306 -0.9306 -0.8856 -0.8856 -0.7061 -0.7061 2.1055 2.1055 2.1086 2.1086 2.3074 2.3074 2.3905 2.3905 2.4107 2.4107 2.4850 2.4850 2.5118 2.5118 2.6115 2.6115 2.6579 2.6579 2.7349 2.7349 3.0518 3.0518 3.0906 3.0906 3.4521 3.4521 3.5125 3.5125 3.5813 3.5813 3.6635 3.6635 3.7507 3.7507 3.9502 3.9502 4.3997 4.3997 4.5266 4.5266 4.6019 4.6019 4.6089 4.6089 4.6585 4.6585 4.7191 4.7191 8.8647 8.8647 8.8700 8.8700 8.9245 8.9245 9.0653 9.0653 9.9422 9.9422 10.0859 10.0859 10.1901 10.1901 10.2525 10.2525 10.2755 10.2755 10.2853 10.2853 10.5003 10.5003 11.0336 11.0336 11.0916 11.0916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5081 0.2718 ( 26224 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5975 -44.5975 -44.5961 -44.5961 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6694 -16.6694 -16.6603 -16.6603 -16.5032 -16.5032 -16.4934 -16.4934 -16.4749 -16.4749 -16.4654 -16.4654 -13.9590 -13.9590 -13.9324 -13.9324 -13.6781 -13.6781 -13.5589 -13.5589 -11.0372 -11.0372 -11.0074 -11.0074 -10.6261 -10.6261 -10.5621 -10.5621 -10.5538 -10.5538 -10.5341 -10.5341 -10.5250 -10.5250 -10.4991 -10.4991 -2.8866 -2.8866 -2.7810 -2.7810 -2.5267 -2.5267 -2.4116 -2.4116 -1.6665 -1.6665 -1.5229 -1.5229 -1.3487 -1.3487 -1.3096 -1.3096 -1.1475 -1.1475 -0.9120 -0.9120 -0.8867 -0.8867 -0.7111 -0.7111 2.0337 2.0337 2.1511 2.1511 2.3305 2.3305 2.3602 2.3602 2.3962 2.3962 2.4454 2.4454 2.4672 2.4672 2.5021 2.5021 2.6360 2.6360 2.7443 2.7443 2.9663 2.9663 3.0097 3.0097 3.4800 3.4800 3.6007 3.6007 3.6945 3.6945 3.7740 3.7740 3.8667 3.8667 3.9475 3.9475 4.3951 4.3951 4.4753 4.4753 4.5143 4.5143 4.6285 4.6285 4.6583 4.6583 4.7419 4.7419 8.8695 8.8695 8.9318 8.9318 8.9897 8.9897 9.0610 9.0610 9.9133 9.9133 10.0432 10.0432 10.0817 10.0817 10.3142 10.3142 10.4224 10.4224 10.4735 10.4735 10.7173 10.7173 10.9008 10.9008 11.1396 11.1396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 26286 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5973 -44.5973 -44.5963 -44.5963 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6679 -16.6679 -16.6611 -16.6611 -16.5010 -16.5010 -16.4924 -16.4924 -16.4752 -16.4752 -16.4676 -16.4676 -13.9913 -13.9913 -13.9285 -13.9285 -13.6610 -13.6610 -13.5640 -13.5640 -11.0221 -11.0221 -11.0029 -11.0029 -10.5928 -10.5928 -10.5750 -10.5750 -10.5670 -10.5670 -10.5506 -10.5506 -10.5001 -10.5001 -10.4924 -10.4924 -2.8410 -2.8410 -2.8167 -2.8167 -2.6613 -2.6613 -2.3345 -2.3345 -1.6400 -1.6400 -1.5447 -1.5447 -1.4313 -1.4313 -1.2580 -1.2580 -1.1877 -1.1877 -1.0295 -1.0295 -0.8862 -0.8862 -0.7201 -0.7201 2.1912 2.1912 2.2266 2.2266 2.3811 2.3811 2.4093 2.4093 2.4494 2.4494 2.4679 2.4679 2.5582 2.5582 2.5732 2.5732 2.6283 2.6283 2.6676 2.6676 3.0510 3.0510 3.1000 3.1000 3.4822 3.4822 3.5111 3.5111 3.6630 3.6630 3.6917 3.6917 3.7366 3.7366 3.8160 3.8160 4.4910 4.4910 4.4976 4.4976 4.5424 4.5424 4.6378 4.6378 4.6651 4.6651 4.7005 4.7005 8.9052 8.9052 8.9174 8.9174 8.9884 8.9884 9.0166 9.0166 9.7151 9.7151 9.8769 9.8769 10.0453 10.0453 10.0900 10.0900 10.1774 10.1774 10.3032 10.3032 10.4788 10.4788 10.7108 10.7108 10.7219 10.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2482 ( 26294 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5973 -44.5973 -44.5963 -44.5963 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6679 -16.6679 -16.6612 -16.6612 -16.5011 -16.5011 -16.4925 -16.4925 -16.4752 -16.4752 -16.4676 -16.4676 -13.9738 -13.9738 -13.9419 -13.9419 -13.6636 -13.6636 -13.5647 -13.5647 -11.0540 -11.0540 -10.9867 -10.9867 -10.5903 -10.5903 -10.5714 -10.5714 -10.5632 -10.5632 -10.5447 -10.5447 -10.5041 -10.5041 -10.4900 -10.4900 -2.8775 -2.8775 -2.8060 -2.8060 -2.6443 -2.6443 -2.3151 -2.3151 -1.6640 -1.6640 -1.5423 -1.5423 -1.4136 -1.4136 -1.2961 -1.2961 -1.1541 -1.1541 -1.0109 -1.0109 -0.8221 -0.8221 -0.7149 -0.7149 2.1375 2.1375 2.2431 2.2431 2.3260 2.3260 2.3640 2.3640 2.3843 2.3843 2.4608 2.4608 2.4998 2.4998 2.5507 2.5507 2.5721 2.5721 2.6476 2.6476 2.9913 2.9913 3.0616 3.0616 3.4974 3.4974 3.6350 3.6350 3.6776 3.6776 3.7263 3.7263 3.8174 3.8174 3.9233 3.9233 4.4564 4.4564 4.4853 4.4853 4.5491 4.5491 4.5960 4.5960 4.6826 4.6826 4.6862 4.6862 8.8981 8.8981 8.9945 8.9945 9.0369 9.0369 9.0469 9.0469 9.7353 9.7353 9.8676 9.8676 10.0067 10.0067 10.2133 10.2133 10.3055 10.3055 10.3621 10.3621 10.6295 10.6295 10.8069 10.8069 10.9055 10.9055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2540-0.0118 ( 26269 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5973 -44.5973 -44.5963 -44.5963 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6680 -16.6680 -16.6614 -16.6614 -16.5013 -16.5013 -16.4928 -16.4928 -16.4751 -16.4751 -16.4674 -16.4674 -13.9744 -13.9744 -13.9263 -13.9263 -13.6607 -13.6607 -13.5688 -13.5688 -11.0281 -11.0281 -10.9978 -10.9978 -10.6085 -10.6085 -10.5843 -10.5843 -10.5674 -10.5674 -10.5469 -10.5469 -10.5127 -10.5127 -10.5007 -10.5007 -2.8443 -2.8443 -2.7914 -2.7914 -2.6203 -2.6203 -2.3851 -2.3851 -1.6117 -1.6117 -1.4899 -1.4899 -1.4251 -1.4251 -1.2591 -1.2591 -1.1389 -1.1389 -1.0044 -1.0044 -0.8423 -0.8423 -0.6865 -0.6865 2.1078 2.1078 2.2403 2.2403 2.3313 2.3313 2.3818 2.3818 2.4179 2.4179 2.5102 2.5102 2.5433 2.5433 2.5539 2.5539 2.6103 2.6103 2.6646 2.6646 3.0652 3.0652 3.1314 3.1314 3.4689 3.4689 3.5159 3.5159 3.5967 3.5967 3.6430 3.6430 3.7382 3.7382 3.8115 3.8115 4.4607 4.4607 4.4995 4.4995 4.5192 4.5192 4.5797 4.5797 4.6176 4.6176 4.6794 4.6794 8.8105 8.8105 8.8911 8.8911 8.9689 8.9689 9.0100 9.0100 9.8152 9.8152 9.9956 9.9956 10.0516 10.0516 10.1525 10.1525 10.2105 10.2105 10.3336 10.3336 10.5599 10.5599 10.7087 10.7087 10.9526 10.9527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2540 0.2364 ( 26279 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5973 -44.5973 -44.5963 -44.5963 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6681 -16.6681 -16.6614 -16.6614 -16.5013 -16.5013 -16.4928 -16.4928 -16.4751 -16.4751 -16.4674 -16.4674 -13.9640 -13.9640 -13.9332 -13.9332 -13.6620 -13.6620 -13.5696 -13.5696 -11.0406 -11.0406 -11.0027 -11.0027 -10.6199 -10.6199 -10.5778 -10.5778 -10.5575 -10.5575 -10.5467 -10.5467 -10.5096 -10.5096 -10.4941 -10.4941 -2.8507 -2.8507 -2.7851 -2.7851 -2.6094 -2.6094 -2.3642 -2.3642 -1.6036 -1.6036 -1.4796 -1.4796 -1.3892 -1.3892 -1.3090 -1.3090 -1.1467 -1.1467 -0.9933 -0.9933 -0.8282 -0.8282 -0.6943 -0.6943 2.1151 2.1151 2.2183 2.2183 2.2618 2.2618 2.3352 2.3352 2.3916 2.3916 2.4518 2.4518 2.4998 2.4998 2.5538 2.5538 2.5787 2.5787 2.6531 2.6531 3.0082 3.0082 3.0830 3.0830 3.5019 3.5019 3.6311 3.6311 3.6581 3.6581 3.7111 3.7111 3.7798 3.7798 3.8979 3.8979 4.4547 4.4547 4.4885 4.4885 4.5134 4.5134 4.5582 4.5582 4.6030 4.6030 4.6489 4.6489 8.9099 8.9099 8.9318 8.9318 8.9724 8.9724 9.0225 9.0225 9.6785 9.6785 9.9892 9.9892 10.1622 10.1622 10.2212 10.2212 10.3115 10.3115 10.4274 10.4274 10.7763 10.7763 10.8612 10.8612 11.0283 11.0283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2540-0.2600 ( 26289 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5973 -44.5973 -44.5963 -44.5963 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6681 -16.6681 -16.6614 -16.6614 -16.5013 -16.5013 -16.4928 -16.4928 -16.4751 -16.4751 -16.4675 -16.4675 -13.9576 -13.9576 -13.9397 -13.9397 -13.6623 -13.6623 -13.5694 -13.5694 -11.0540 -11.0540 -10.9891 -10.9891 -10.6129 -10.6129 -10.5767 -10.5767 -10.5601 -10.5601 -10.5435 -10.5435 -10.5147 -10.5147 -10.4975 -10.4975 -2.8722 -2.8722 -2.7657 -2.7657 -2.6137 -2.6137 -2.3612 -2.3612 -1.6278 -1.6278 -1.5046 -1.5046 -1.3927 -1.3927 -1.2661 -1.2661 -1.1572 -1.1572 -0.9784 -0.9784 -0.8233 -0.8233 -0.6716 -0.6716 2.0987 2.0987 2.2408 2.2408 2.2832 2.2832 2.3198 2.3198 2.3829 2.3829 2.4670 2.4670 2.4862 2.4862 2.5459 2.5459 2.5747 2.5747 2.6432 2.6432 2.9959 2.9959 3.0815 3.0815 3.4958 3.4958 3.5828 3.5828 3.6851 3.6851 3.7110 3.7110 3.8164 3.8164 3.8930 3.8930 4.4263 4.4263 4.4860 4.4860 4.5273 4.5273 4.5869 4.5869 4.5950 4.5950 4.6431 4.6431 8.8458 8.8458 8.9233 8.9233 9.0121 9.0121 9.0328 9.0328 9.6944 9.6944 9.9412 9.9412 10.1045 10.1045 10.1655 10.1655 10.3405 10.3405 10.4121 10.4121 10.5719 10.5719 10.8373 10.8373 11.0724 11.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5081 0.0236 ( 26236 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5973 -44.5973 -44.5963 -44.5963 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6682 -16.6682 -16.6616 -16.6616 -16.5015 -16.5015 -16.4932 -16.4932 -16.4751 -16.4751 -16.4673 -16.4673 -13.9546 -13.9546 -13.9264 -13.9264 -13.6605 -13.6605 -13.5742 -13.5742 -11.0331 -11.0331 -10.9946 -10.9946 -10.6209 -10.6209 -10.5928 -10.5928 -10.5662 -10.5662 -10.5466 -10.5466 -10.5243 -10.5243 -10.5113 -10.5113 -2.8417 -2.8417 -2.7840 -2.7840 -2.5366 -2.5366 -2.4658 -2.4658 -1.5889 -1.5889 -1.4747 -1.4747 -1.3973 -1.3973 -1.2600 -1.2600 -1.0664 -1.0664 -0.9504 -0.9504 -0.8085 -0.8085 -0.6576 -0.6576 2.1002 2.1002 2.1598 2.1598 2.2978 2.2978 2.3858 2.3858 2.4092 2.4092 2.4542 2.4542 2.5038 2.5038 2.5751 2.5751 2.5959 2.5959 2.6440 2.6440 3.0999 3.0999 3.1408 3.1408 3.4503 3.4503 3.5200 3.5200 3.5778 3.5778 3.6363 3.6363 3.6648 3.6648 3.7984 3.7984 4.3715 4.3715 4.4448 4.4448 4.5401 4.5401 4.5783 4.5783 4.6283 4.6283 4.6557 4.6557 8.7599 8.7599 8.8148 8.8148 8.9825 8.9825 9.0223 9.0223 9.8963 9.8963 10.0252 10.0252 10.1005 10.1005 10.1599 10.1599 10.2829 10.2829 10.3967 10.3967 10.4824 10.4824 10.9598 10.9598 11.1029 11.1029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5081 0.2718 ( 26268 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5973 -44.5973 -44.5963 -44.5963 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6682 -16.6682 -16.6617 -16.6617 -16.5015 -16.5015 -16.4932 -16.4932 -16.4751 -16.4751 -16.4673 -16.4673 -13.9486 -13.9486 -13.9296 -13.9296 -13.6603 -13.6603 -13.5754 -13.5754 -11.0336 -11.0336 -11.0134 -11.0134 -10.6338 -10.6338 -10.5864 -10.5864 -10.5569 -10.5569 -10.5465 -10.5465 -10.5186 -10.5186 -10.5037 -10.5037 -2.8445 -2.8445 -2.7663 -2.7663 -2.5214 -2.5214 -2.4472 -2.4472 -1.5806 -1.5806 -1.4666 -1.4666 -1.3453 -1.3453 -1.2921 -1.2921 -1.1114 -1.1114 -0.9424 -0.9424 -0.8315 -0.8315 -0.6664 -0.6664 2.0998 2.0998 2.1401 2.1401 2.3007 2.3007 2.3465 2.3465 2.3979 2.3979 2.4205 2.4205 2.4720 2.4720 2.4972 2.4972 2.5671 2.5671 2.6336 2.6336 3.0452 3.0452 3.0726 3.0726 3.5205 3.5205 3.5610 3.5610 3.6311 3.6311 3.7318 3.7318 3.7741 3.7741 3.8568 3.8568 4.3735 4.3735 4.4603 4.4603 4.5054 4.5054 4.5482 4.5482 4.5917 4.5917 4.6463 4.6463 8.8330 8.8330 8.8961 8.8961 8.9689 8.9689 9.0178 9.0178 9.7886 9.7886 10.0201 10.0201 10.1231 10.1231 10.2427 10.2427 10.2860 10.2860 10.4360 10.4360 10.5991 10.5991 10.9510 10.9510 11.1159 11.1159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 26318 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5968 -44.5968 -44.5968 -44.5968 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 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-16.4966 -16.4720 -16.4720 -16.4720 -16.4720 -13.9336 -13.9336 -13.9336 -13.9336 -13.6171 -13.6171 -13.6171 -13.6171 -11.0156 -11.0156 -11.0156 -11.0156 -10.6144 -10.6144 -10.6144 -10.6144 -10.5675 -10.5675 -10.5675 -10.5675 -10.5211 -10.5211 -10.5211 -10.5211 -2.7895 -2.7895 -2.7895 -2.7895 -2.5154 -2.5154 -2.5154 -2.5154 -1.4948 -1.4948 -1.4948 -1.4948 -1.2956 -1.2956 -1.2956 -1.2956 -0.9760 -0.9760 -0.9760 -0.9760 -0.6818 -0.6818 -0.6818 -0.6818 2.1777 2.1777 2.1777 2.1777 2.3626 2.3626 2.3626 2.3626 2.3859 2.3859 2.3859 2.3859 2.4462 2.4462 2.4462 2.4462 2.6034 2.6034 2.6034 2.6034 3.1363 3.1363 3.1363 3.1363 3.4248 3.4248 3.4248 3.4248 3.6243 3.6243 3.6243 3.6243 3.6726 3.6726 3.6726 3.6726 4.3452 4.3452 4.3452 4.3452 4.4659 4.4659 4.4659 4.4659 4.6416 4.6416 4.6416 4.6416 8.6976 8.6976 8.6976 8.6976 9.0326 9.0326 9.0326 9.0326 9.9461 9.9461 9.9461 9.9461 9.9987 9.9987 9.9987 9.9987 10.2993 10.2993 10.2994 10.2994 10.8762 10.8762 10.8762 10.8762 10.9827 10.9827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5081 0.2718 ( 26266 PWs) bands (ev): -58.2992 -58.2992 -58.2992 -58.2992 -44.5968 -44.5968 -44.5968 -44.5968 -32.8084 -32.8084 -32.8084 -32.8084 -31.9991 -31.9991 -31.9991 -31.9991 -31.9831 -31.9831 -31.9831 -31.9831 -16.6650 -16.6650 -16.6650 -16.6650 -16.4966 -16.4966 -16.4966 -16.4966 -16.4720 -16.4720 -16.4720 -16.4720 -13.9324 -13.9324 -13.9324 -13.9324 -13.6172 -13.6172 -13.6172 -13.6172 -11.0253 -11.0253 -11.0253 -11.0253 -10.6244 -10.6244 -10.6241 -10.6241 -10.5571 -10.5571 -10.5563 -10.5563 -10.5148 -10.5148 -10.5137 -10.5137 -2.7800 -2.7800 -2.7747 -2.7747 -2.5014 -2.5014 -2.4968 -2.4968 -1.4646 -1.4646 -1.4577 -1.4577 -1.3099 -1.3099 -1.2875 -1.2875 -1.0395 -1.0395 -1.0008 -1.0008 -0.7110 -0.7110 -0.6888 -0.6888 2.1735 2.1735 2.1756 2.1756 2.3257 2.3257 2.3287 2.3287 2.3880 2.3880 2.3935 2.3935 2.4506 2.4506 2.4531 2.4531 2.5152 2.5152 2.5192 2.5192 3.1008 3.1008 3.1027 3.1027 3.4620 3.4620 3.4625 3.4625 3.6505 3.6505 3.6533 3.6533 3.7892 3.7892 3.7962 3.7962 4.3744 4.3744 4.3746 4.3746 4.4748 4.4748 4.4759 4.4759 4.5628 4.5628 4.5649 4.5649 8.7869 8.7869 8.7900 8.7900 9.0188 9.0188 9.0207 9.0207 9.8031 9.8031 9.8057 9.8057 10.1245 10.1245 10.1256 10.1256 10.3310 10.3310 10.3330 10.3330 10.8062 10.8062 10.8070 10.8070 11.0287 11.0288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9377 ev ! total energy = -904.15508150 Ry Harris-Foulkes estimate = -904.15508150 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -610.70164697 Ry hartree contribution = 358.36179277 Ry xc contribution = -155.32753564 Ry ewald contribution = -496.48769167 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Cs2NaVO4.save init_run : 9.58s CPU 9.88s WALL ( 1 calls) electrons : 444.54s CPU 449.82s WALL ( 1 calls) Called by init_run: wfcinit : 7.44s CPU 7.55s WALL ( 1 calls) potinit : 0.29s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 388.21s CPU 390.85s WALL ( 15 calls) sum_band : 47.64s CPU 49.06s WALL ( 15 calls) v_of_rho : 0.34s CPU 0.32s WALL ( 16 calls) v_h : 0.04s CPU 0.03s WALL ( 16 calls) v_xc : 0.30s CPU 0.30s WALL ( 16 calls) newd : 8.34s CPU 9.62s WALL ( 16 calls) mix_rho : 0.26s CPU 0.26s WALL ( 15 calls) Called by c_bands: init_us_2 : 1.05s CPU 1.15s WALL ( 651 calls) cegterg : 368.20s CPU 370.72s WALL ( 315 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.48s WALL ( 315 calls) addusdens : 2.38s CPU 3.35s WALL ( 15 calls) Called by *egterg: h_psi : 237.93s CPU 240.35s WALL ( 1594 calls) s_psi : 17.03s CPU 16.93s WALL ( 1594 calls) g_psi : 0.45s CPU 0.40s WALL ( 1258 calls) cdiaghg : 70.19s CPU 70.47s WALL ( 1573 calls) cegterg:over : 18.18s CPU 18.22s WALL ( 1258 calls) cegterg:upda : 15.39s CPU 15.39s WALL ( 1258 calls) cegterg:last : 5.06s CPU 5.04s WALL ( 315 calls) cdiaghg:chol : 3.19s CPU 3.29s WALL ( 1573 calls) cdiaghg:inve : 2.64s CPU 2.57s WALL ( 1573 calls) cdiaghg:para : 5.22s CPU 5.36s WALL ( 3146 calls) Called by h_psi: h_psi:vloc : 190.47s CPU 192.76s WALL ( 1594 calls) h_psi:vnl : 46.66s CPU 46.71s WALL ( 1594 calls) add_vuspsi : 25.60s CPU 25.60s WALL ( 1594 calls) General routines calbec : 28.39s CPU 28.50s WALL ( 1909 calls) fft : 0.89s CPU 0.87s WALL ( 480 calls) ffts : 0.07s CPU 0.10s WALL ( 124 calls) fftw : 211.73s CPU 214.20s WALL ( 637700 calls) interpolate : 0.30s CPU 0.29s WALL ( 124 calls) Parallel routines fft_scatter : 110.90s CPU 111.95s WALL ( 638304 calls) PWSCF : 7m49.90s CPU 7m59.58s WALL This run was terminated on: 12:50:38 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=