Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:36:14 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 76 42 13 2383 953 166 Max 77 43 14 2387 981 168 Sum 2765 1527 477 85851 34817 6003 bravais-lattice index = 14 lattice parameter (alat) = 10.5241 a.u. unit-cell volume = 884.1582 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 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)= 10.524129 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.401312 celldm(5)= -0.401312 celldm(6)= -0.197375 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.197375 0.980328 0.000000 ) a(3) = ( -0.401312 -0.490164 0.773749 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.201336 0.646204 ) b(2) = ( 0.000000 1.020067 0.646204 ) b(3) = ( 0.000000 0.000000 1.292409 ) PseudoPot. # 1 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential K 9.00 39.09830 K( 1.00) N 5.00 14.00670 N( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5986876 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.4901640 ) ( 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.4013124 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4901640 ) ( 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2584817), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5169635), wk = 0.0160000 k( 4) = ( 0.0000000 0.2040133 0.1292409), wk = 0.0320000 k( 5) = ( 0.0000000 0.2040133 0.3877226), wk = 0.0320000 k( 6) = ( 0.0000000 0.2040133 0.6462043), wk = 0.0160000 k( 7) = ( 0.0000000 0.4080267 0.2584817), wk = 0.0320000 k( 8) = ( 0.0000000 0.4080267 0.5169635), wk = 0.0320000 k( 9) = ( 0.0000000 0.4080267 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0402672 0.1292409), wk = 0.0320000 k( 11) = ( 0.2000000 0.0402672 0.3877226), wk = 0.0320000 k( 12) = ( 0.2000000 0.0402672 0.6462043), wk = 0.0160000 k( 13) = ( 0.2000000 0.2442805 0.2584817), wk = 0.0320000 k( 14) = ( 0.2000000 0.2442805 0.5169635), wk = 0.0320000 k( 15) = ( 0.2000000 0.2442805 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4482939 0.3877226), wk = 0.0320000 k( 17) = ( 0.2000000 0.4482939 0.6462043), wk = 0.0160000 k( 18) = ( 0.2000000 0.4482939 -0.1292409), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3677595 -0.1292409), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3677595 0.3877226), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3677595 -0.6462043), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1637462 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1637462 0.2584817), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1637462 0.5169635), wk = 0.0320000 k( 25) = ( 0.4000000 0.0805344 0.2584817), wk = 0.0320000 k( 26) = ( 0.4000000 0.0805344 0.5169635), wk = 0.0320000 k( 27) = ( 0.4000000 0.0805344 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2845477 0.3877226), wk = 0.0320000 k( 29) = ( 0.4000000 0.2845477 0.6462043), wk = 0.0160000 k( 30) = ( 0.4000000 0.2845477 -0.1292409), wk = 0.0320000 k( 31) = ( 0.4000000 0.4885611 0.5169635), wk = 0.0320000 k( 32) = ( 0.4000000 0.4885611 1.0339269), wk = 0.0320000 k( 33) = ( 0.4000000 0.4885611 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3274923 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3274923 0.2584817), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3274923 0.5169635), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1234790 0.1292409), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1234790 0.3877226), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1234790 0.6462043), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 85851 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 34817 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 246, 58) NL pseudopotentials 0.29 Mb ( 123, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2384) G-vector shells 0.01 Mb ( 1105) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 246, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 47.96229, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 33.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 9.2 secs total energy = -239.99495775 Ry Harris-Foulkes estimate = -240.67975015 Ry estimated scf accuracy < 0.97751389 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-03, avg # of iterations = 3.4 total cpu time spent up to now is 15.4 secs total energy = -240.21152026 Ry Harris-Foulkes estimate = -240.49566379 Ry estimated scf accuracy < 0.53513213 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.0 total cpu time spent up to now is 20.6 secs total energy = -240.33312967 Ry Harris-Foulkes estimate = -240.34978899 Ry estimated scf accuracy < 0.03392447 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.07E-05, avg # of iterations = 3.3 total cpu time spent up to now is 26.6 secs total energy = -240.34140842 Ry Harris-Foulkes estimate = -240.34223109 Ry estimated scf accuracy < 0.00227112 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-06, avg # of iterations = 3.9 total cpu time spent up to now is 33.0 secs total energy = -240.34187767 Ry Harris-Foulkes estimate = -240.34187100 Ry estimated scf accuracy < 0.00002446 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-08, avg # of iterations = 2.5 total cpu time spent up to now is 38.3 secs total energy = -240.34188415 Ry Harris-Foulkes estimate = -240.34188363 Ry estimated scf accuracy < 0.00000053 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 44.4 secs total energy = -240.34188439 Ry Harris-Foulkes estimate = -240.34188437 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-11, avg # of iterations = 2.8 total cpu time spent up to now is 50.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4343 PWs) bands (ev): -25.4419 -25.4419 -25.3829 -25.3829 -19.8212 -19.8212 -19.7342 -19.7342 -15.4625 -15.4625 -15.4624 -15.4624 -9.2679 -9.2679 -9.0624 -9.0624 -8.9650 -8.9650 -8.8510 -8.8510 -8.8388 -8.8388 -8.6895 -8.6895 -4.0646 -4.0646 -3.8243 -3.8243 -3.8223 -3.8223 -3.5080 -3.5080 -2.9221 -2.9221 -2.5128 -2.5128 -1.2662 -1.2662 -1.2649 -1.2649 2.3668 2.3668 2.5450 2.5450 2.5505 2.5505 2.9343 2.9343 8.0916 8.0916 8.9045 8.9045 8.9107 8.9107 9.0342 9.0342 9.2995 9.2995 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 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 0.2585 ( 4335 PWs) bands (ev): -25.4395 -25.4395 -25.3844 -25.3844 -19.8171 -19.8171 -19.7413 -19.7413 -15.4636 -15.4636 -15.4617 -15.4617 -9.2709 -9.2709 -9.0784 -9.0784 -8.9618 -8.9618 -8.8553 -8.8553 -8.8369 -8.8369 -8.6863 -8.6863 -4.0529 -4.0529 -3.9309 -3.9309 -3.8110 -3.8110 -3.5079 -3.5079 -2.6961 -2.6961 -2.4326 -2.4326 -1.4160 -1.4160 -1.2304 -1.2304 2.4056 2.4056 2.4563 2.4563 2.6078 2.6078 2.8437 2.8437 8.2073 8.2073 8.6904 8.6904 8.8825 8.8825 8.8938 8.8938 9.1445 9.1446 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 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 0.5170 ( 4351 PWs) bands (ev): -25.4356 -25.4356 -25.3869 -25.3869 -19.8104 -19.8104 -19.7527 -19.7527 -15.4656 -15.4656 -15.4610 -15.4610 -9.2761 -9.2761 -9.1115 -9.1115 -8.9672 -8.9672 -8.8761 -8.8761 -8.8012 -8.8012 -8.6798 -8.6798 -4.0345 -4.0345 -3.9442 -3.9442 -3.7927 -3.7927 -3.5078 -3.5078 -2.5408 -2.5408 -2.4730 -2.4730 -1.4135 -1.4135 -1.1700 -1.1700 2.3063 2.3063 2.4631 2.4631 2.7051 2.7051 2.7175 2.7175 7.9127 7.9127 8.5459 8.5459 8.8177 8.8177 9.0439 9.0439 9.3866 9.3866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2040 0.1292 ( 4353 PWs) bands (ev): -25.4359 -25.4359 -25.3882 -25.3882 -19.8145 -19.8145 -19.7431 -19.7431 -15.4647 -15.4647 -15.4621 -15.4621 -9.2366 -9.2366 -9.0718 -9.0718 -8.9566 -8.9566 -8.8573 -8.8573 -8.8374 -8.8374 -8.7318 -8.7318 -4.0084 -4.0084 -3.8832 -3.8832 -3.8283 -3.8283 -3.5819 -3.5819 -2.7328 -2.7328 -2.4566 -2.4566 -1.3095 -1.3095 -1.2902 -1.2902 2.3427 2.3427 2.5469 2.5469 2.5771 2.5771 2.8840 2.8840 8.1425 8.1425 8.6941 8.6941 8.7749 8.7749 8.9032 8.9032 9.3785 9.3785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2040 0.3877 ( 4347 PWs) bands (ev): -25.4322 -25.4322 -25.3908 -25.3908 -19.8066 -19.8066 -19.7548 -19.7548 -15.4662 -15.4662 -15.4614 -15.4614 -9.2403 -9.2403 -9.0976 -9.0976 -8.9542 -8.9542 -8.8674 -8.8674 -8.8244 -8.8244 -8.7268 -8.7268 -4.0055 -4.0055 -3.9440 -3.9440 -3.8183 -3.8183 -3.5651 -3.5651 -2.5143 -2.5143 -2.4175 -2.4175 -1.4318 -1.4318 -1.2468 -1.2468 2.3968 2.3968 2.5069 2.5069 2.6395 2.6395 2.7002 2.7002 8.1538 8.1538 8.5652 8.5652 8.7318 8.7318 8.8497 8.8497 9.3524 9.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2040 0.6462 ( 4359 PWs) bands (ev): -25.4299 -25.4299 -25.3924 -25.3924 -19.8018 -19.8018 -19.7620 -19.7620 -15.4660 -15.4660 -15.4623 -15.4623 -9.2431 -9.2431 -9.1180 -9.1180 -8.9579 -8.9579 -8.8798 -8.8798 -8.7996 -8.7996 -8.7227 -8.7227 -4.0036 -4.0036 -3.9055 -3.9055 -3.8146 -3.8146 -3.5590 -3.5590 -2.5562 -2.5562 -2.4308 -2.4308 -1.3509 -1.3509 -1.2173 -1.2173 2.3650 2.3650 2.5214 2.5214 2.5997 2.5997 2.7025 2.7025 8.0562 8.0563 8.4313 8.4313 8.6904 8.6904 8.7839 8.7839 9.7802 9.7802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4080 0.2585 ( 4358 PWs) bands (ev): -25.4206 -25.4206 -25.4025 -25.4025 -19.7945 -19.7945 -19.7666 -19.7666 -15.4662 -15.4662 -15.4637 -15.4637 -9.1649 -9.1649 -9.1030 -9.1030 -8.9188 -8.9188 -8.8574 -8.8574 -8.8464 -8.8464 -8.8289 -8.8289 -3.9151 -3.9151 -3.8853 -3.8853 -3.8547 -3.8547 -3.7214 -3.7214 -2.4605 -2.4605 -2.3811 -2.3811 -1.3718 -1.3718 -1.3483 -1.3483 2.3986 2.3986 2.5899 2.5899 2.5950 2.5950 2.6889 2.6889 8.1916 8.1916 8.4087 8.4087 8.6450 8.6450 8.7797 8.7797 9.8667 9.8667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4080 0.5170 ( 4366 PWs) bands (ev): -25.4174 -25.4174 -25.4053 -25.4053 -19.7843 -19.7843 -19.7782 -19.7782 -15.4660 -15.4660 -15.4643 -15.4643 -9.1632 -9.1632 -9.1219 -9.1219 -8.9187 -8.9187 -8.8779 -8.8779 -8.8259 -8.8259 -8.8177 -8.8177 -3.9312 -3.9312 -3.8773 -3.8773 -3.8381 -3.8381 -3.6979 -3.6979 -2.4906 -2.4906 -2.3822 -2.3822 -1.3437 -1.3437 -1.3147 -1.3147 2.4020 2.4020 2.5249 2.5249 2.6400 2.6400 2.6759 2.6759 8.2456 8.2456 8.3562 8.3562 8.5577 8.5577 8.6826 8.6826 10.0403 10.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4080 0.0000 ( 4355 PWs) bands (ev): -25.4226 -25.4226 -25.4007 -25.4007 -19.8007 -19.8007 -19.7594 -19.7594 -15.4653 -15.4653 -15.4646 -15.4646 -9.1687 -9.1687 -9.0945 -9.0945 -8.9270 -8.9270 -8.8671 -8.8671 -8.8403 -8.8403 -8.8158 -8.8158 -3.9143 -3.9143 -3.8636 -3.8636 -3.8249 -3.8249 -3.7341 -3.7341 -2.6115 -2.6115 -2.3955 -2.3955 -1.3733 -1.3733 -1.2467 -1.2467 2.2740 2.2740 2.5841 2.5841 2.6046 2.6046 2.8499 2.8499 8.0830 8.0830 8.5090 8.5090 8.6685 8.6685 8.7138 8.7138 9.8696 9.8696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0403 0.1292 ( 4353 PWs) bands (ev): -25.4359 -25.4359 -25.3882 -25.3882 -19.8145 -19.8145 -19.7431 -19.7431 -15.4647 -15.4647 -15.4621 -15.4621 -9.2366 -9.2366 -9.0718 -9.0718 -8.9566 -8.9566 -8.8573 -8.8573 -8.8374 -8.8374 -8.7318 -8.7318 -4.0084 -4.0084 -3.8832 -3.8832 -3.8283 -3.8283 -3.5819 -3.5819 -2.7328 -2.7328 -2.4566 -2.4566 -1.3095 -1.3095 -1.2902 -1.2902 2.3427 2.3427 2.5469 2.5469 2.5771 2.5771 2.8840 2.8840 8.1425 8.1425 8.6941 8.6941 8.7749 8.7749 8.9032 8.9032 9.3785 9.3785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0403 0.3877 ( 4347 PWs) bands (ev): -25.4322 -25.4322 -25.3908 -25.3908 -19.8066 -19.8066 -19.7548 -19.7548 -15.4662 -15.4662 -15.4614 -15.4614 -9.2403 -9.2403 -9.0976 -9.0976 -8.9542 -8.9542 -8.8674 -8.8674 -8.8244 -8.8244 -8.7268 -8.7268 -4.0055 -4.0055 -3.9440 -3.9440 -3.8183 -3.8183 -3.5651 -3.5651 -2.5143 -2.5143 -2.4175 -2.4175 -1.4318 -1.4318 -1.2468 -1.2468 2.3968 2.3968 2.5069 2.5069 2.6395 2.6395 2.7002 2.7002 8.1538 8.1538 8.5652 8.5652 8.7318 8.7318 8.8497 8.8497 9.3524 9.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0403 0.6462 ( 4359 PWs) bands (ev): -25.4299 -25.4299 -25.3924 -25.3924 -19.8018 -19.8018 -19.7620 -19.7620 -15.4660 -15.4660 -15.4623 -15.4623 -9.2431 -9.2431 -9.1180 -9.1180 -8.9579 -8.9579 -8.8798 -8.8798 -8.7996 -8.7996 -8.7227 -8.7227 -4.0036 -4.0036 -3.9055 -3.9055 -3.8146 -3.8146 -3.5590 -3.5590 -2.5562 -2.5562 -2.4308 -2.4308 -1.3509 -1.3509 -1.2173 -1.2173 2.3650 2.3650 2.5214 2.5214 2.5997 2.5997 2.7025 2.7025 8.0563 8.0563 8.4313 8.4313 8.6904 8.6904 8.7839 8.7839 9.7802 9.7802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2443 0.2585 ( 4355 PWs) bands (ev): -25.4226 -25.4226 -25.4007 -25.4007 -19.8007 -19.8007 -19.7594 -19.7594 -15.4653 -15.4653 -15.4646 -15.4646 -9.1687 -9.1687 -9.0945 -9.0945 -8.9270 -8.9270 -8.8671 -8.8671 -8.8403 -8.8403 -8.8158 -8.8158 -3.9143 -3.9143 -3.8636 -3.8636 -3.8249 -3.8249 -3.7341 -3.7341 -2.6116 -2.6116 -2.3955 -2.3955 -1.3733 -1.3733 -1.2467 -1.2467 2.2740 2.2740 2.5841 2.5841 2.6046 2.6046 2.8499 2.8499 8.0830 8.0830 8.5090 8.5090 8.6684 8.6684 8.7138 8.7138 9.8696 9.8696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2443 0.5170 ( 4381 PWs) bands (ev): -25.4192 -25.4192 -25.4035 -25.4035 -19.7920 -19.7920 -19.7715 -19.7715 -15.4643 -15.4643 -15.4628 -15.4628 -9.1672 -9.1672 -9.1186 -9.1186 -8.9365 -8.9365 -8.8723 -8.8723 -8.8239 -8.8239 -8.8101 -8.8101 -3.8977 -3.8977 -3.8593 -3.8593 -3.8326 -3.8326 -3.7020 -3.7020 -2.5193 -2.5193 -2.4814 -2.4814 -1.3442 -1.3442 -1.2437 -1.2437 2.4285 2.4285 2.5501 2.5501 2.5926 2.5926 2.6505 2.6505 8.2304 8.2304 8.5635 8.5635 8.6002 8.6002 8.7499 8.7499 10.0797 10.0797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2443 0.0000 ( 4338 PWs) bands (ev): -25.4247 -25.4247 -25.3990 -25.3990 -19.8061 -19.8061 -19.7517 -19.7517 -15.4660 -15.4660 -15.4659 -15.4659 -9.1717 -9.1717 -9.0838 -9.0838 -8.9256 -8.9256 -8.8847 -8.8847 -8.8267 -8.8267 -8.8095 -8.8095 -3.8702 -3.8702 -3.8234 -3.8234 -3.8192 -3.8192 -3.7911 -3.7911 -2.7334 -2.7334 -2.4673 -2.4673 -1.2515 -1.2515 -1.2486 -1.2486 2.1826 2.1826 2.6085 2.6085 2.6122 2.6122 2.9825 2.9825 7.8957 7.8957 8.4469 8.4469 8.7334 8.7334 8.7381 8.7381 9.9230 9.9230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4483 0.3877 ( 4366 PWs) bands (ev): -25.4174 -25.4174 -25.4053 -25.4053 -19.7843 -19.7843 -19.7782 -19.7782 -15.4660 -15.4660 -15.4643 -15.4643 -9.1632 -9.1632 -9.1219 -9.1219 -8.9187 -8.9187 -8.8779 -8.8779 -8.8259 -8.8259 -8.8177 -8.8177 -3.9312 -3.9312 -3.8773 -3.8773 -3.8382 -3.8382 -3.6979 -3.6979 -2.4907 -2.4907 -2.3822 -2.3822 -1.3436 -1.3436 -1.3147 -1.3147 2.4020 2.4020 2.5250 2.5250 2.6400 2.6400 2.6759 2.6759 8.2456 8.2456 8.3562 8.3562 8.5577 8.5577 8.6826 8.6826 10.0404 10.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4483 0.6462 ( 4381 PWs) bands (ev): -25.4192 -25.4192 -25.4035 -25.4035 -19.7920 -19.7920 -19.7716 -19.7716 -15.4643 -15.4643 -15.4628 -15.4628 -9.1672 -9.1672 -9.1186 -9.1186 -8.9365 -8.9365 -8.8723 -8.8723 -8.8239 -8.8239 -8.8101 -8.8101 -3.8977 -3.8977 -3.8593 -3.8593 -3.8326 -3.8326 -3.7020 -3.7020 -2.5193 -2.5193 -2.4814 -2.4814 -1.3442 -1.3442 -1.2437 -1.2437 2.4285 2.4285 2.5502 2.5502 2.5925 2.5925 2.6505 2.6505 8.2304 8.2304 8.5635 8.5635 8.6002 8.6002 8.7499 8.7499 10.0796 10.0797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4483-0.1292 ( 4347 PWs) bands (ev): -25.4143 -25.4143 -25.4083 -25.4083 -19.7890 -19.7890 -19.7717 -19.7717 -15.4685 -15.4685 -15.4675 -15.4675 -9.1610 -9.1610 -9.1325 -9.1325 -8.9033 -8.9033 -8.8920 -8.8920 -8.8286 -8.8286 -8.7987 -8.7987 -3.9881 -3.9881 -3.8480 -3.8480 -3.8239 -3.8239 -3.6890 -3.6890 -2.5477 -2.5477 -2.3930 -2.3930 -1.2878 -1.2878 -1.2697 -1.2697 2.1076 2.1076 2.6323 2.6323 2.6559 2.6559 2.9290 2.9290 7.8487 7.8487 8.2109 8.2109 8.5487 8.5487 8.6332 8.6332 9.9131 9.9131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3678-0.1292 ( 4347 PWs) bands (ev): -25.4322 -25.4322 -25.3908 -25.3908 -19.8066 -19.8066 -19.7548 -19.7548 -15.4662 -15.4662 -15.4614 -15.4614 -9.2403 -9.2403 -9.0976 -9.0976 -8.9542 -8.9542 -8.8674 -8.8674 -8.8244 -8.8244 -8.7268 -8.7268 -4.0055 -4.0055 -3.9440 -3.9440 -3.8184 -3.8184 -3.5651 -3.5651 -2.5142 -2.5142 -2.4175 -2.4175 -1.4319 -1.4319 -1.2467 -1.2467 2.3968 2.3968 2.5069 2.5069 2.6394 2.6394 2.7002 2.7002 8.1538 8.1538 8.5652 8.5652 8.7318 8.7318 8.8497 8.8497 9.3524 9.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3678 0.3877 ( 4362 PWs) bands (ev): -25.4289 -25.4289 -25.3935 -25.3935 -19.7953 -19.7953 -19.7668 -19.7668 -15.4701 -15.4701 -15.4634 -15.4634 -9.2455 -9.2455 -9.1136 -9.1136 -8.9287 -8.9287 -8.8954 -8.8954 -8.8074 -8.8074 -8.7246 -8.7246 -4.0663 -4.0663 -3.9267 -3.9267 -3.8239 -3.8239 -3.5513 -3.5513 -2.4181 -2.4181 -2.3494 -2.3494 -1.3983 -1.3983 -1.3041 -1.3041 2.3260 2.3260 2.5462 2.5462 2.6593 2.6593 2.7030 2.7030 8.1478 8.1478 8.2447 8.2447 8.4062 8.4062 8.7989 8.7989 9.4233 9.4233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3678-0.6462 ( 4365 PWs) bands (ev): -25.4268 -25.4268 -25.3951 -25.3951 -19.7883 -19.7883 -19.7741 -19.7741 -15.4693 -15.4693 -15.4681 -15.4681 -9.2486 -9.2486 -9.1282 -9.1282 -8.9210 -8.9210 -8.9091 -8.9091 -8.7869 -8.7869 -8.7220 -8.7220 -4.1048 -4.1048 -3.8520 -3.8520 -3.8420 -3.8420 -3.5417 -3.5417 -2.5058 -2.5058 -2.3343 -2.3343 -1.2972 -1.2972 -1.2791 -1.2791 2.1212 2.1212 2.5748 2.5748 2.7063 2.7063 2.8562 2.8562 7.8937 7.8937 8.1687 8.1687 8.4138 8.4138 8.5346 8.5346 9.4587 9.4587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1637 0.0000 ( 4335 PWs) bands (ev): -25.4395 -25.4395 -25.3844 -25.3844 -19.8171 -19.8171 -19.7413 -19.7413 -15.4636 -15.4636 -15.4618 -15.4618 -9.2709 -9.2709 -9.0784 -9.0784 -8.9618 -8.9618 -8.8553 -8.8553 -8.8369 -8.8369 -8.6863 -8.6863 -4.0529 -4.0529 -3.9308 -3.9308 -3.8110 -3.8110 -3.5079 -3.5079 -2.6961 -2.6961 -2.4326 -2.4326 -1.4161 -1.4161 -1.2303 -1.2303 2.4056 2.4056 2.4563 2.4563 2.6078 2.6078 2.8437 2.8437 8.2073 8.2073 8.6904 8.6904 8.8824 8.8824 8.8938 8.8938 9.1446 9.1446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1637 0.2585 ( 4340 PWs) bands (ev): -25.4372 -25.4372 -25.3860 -25.3860 -19.8115 -19.8115 -19.7487 -19.7487 -15.4680 -15.4680 -15.4598 -15.4598 -9.2750 -9.2750 -9.0904 -9.0904 -8.9494 -8.9494 -8.8735 -8.8735 -8.8271 -8.8271 -8.6841 -8.6841 -4.0681 -4.0681 -3.9594 -3.9594 -3.8222 -3.8222 -3.5034 -3.5034 -2.5004 -2.5004 -2.4043 -2.4043 -1.4097 -1.4097 -1.3200 -1.3200 2.4825 2.4825 2.4948 2.4948 2.6122 2.6122 2.6681 2.6681 8.2170 8.2170 8.6596 8.6596 8.8173 8.8173 8.8509 8.8509 8.9460 8.9460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1637 0.5170 ( 4366 PWs) bands (ev): -25.4336 -25.4336 -25.3885 -25.3885 -19.8023 -19.8023 -19.7605 -19.7605 -15.4690 -15.4690 -15.4632 -15.4632 -9.2814 -9.2814 -9.1173 -9.1173 -8.9419 -8.9419 -8.8972 -8.8972 -8.7959 -8.7959 -8.6791 -8.6791 -4.0934 -4.0934 -3.9208 -3.9208 -3.8195 -3.8195 -3.4961 -3.4961 -2.4853 -2.4853 -2.3603 -2.3603 -1.3744 -1.3744 -1.2652 -1.2652 2.3997 2.3997 2.4414 2.4414 2.6488 2.6488 2.7068 2.7068 8.1692 8.1692 8.2450 8.2450 8.4894 8.4894 8.7081 8.7081 9.3525 9.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0805 0.2585 ( 4358 PWs) bands (ev): -25.4206 -25.4206 -25.4025 -25.4025 -19.7945 -19.7945 -19.7666 -19.7666 -15.4662 -15.4662 -15.4637 -15.4637 -9.1649 -9.1649 -9.1030 -9.1030 -8.9188 -8.9188 -8.8574 -8.8574 -8.8464 -8.8464 -8.8289 -8.8289 -3.9151 -3.9151 -3.8853 -3.8853 -3.8547 -3.8547 -3.7214 -3.7214 -2.4605 -2.4605 -2.3811 -2.3811 -1.3718 -1.3718 -1.3483 -1.3483 2.3986 2.3986 2.5899 2.5899 2.5950 2.5950 2.6889 2.6889 8.1916 8.1916 8.4087 8.4087 8.6450 8.6450 8.7797 8.7797 9.8667 9.8667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0805 0.5170 ( 4366 PWs) bands (ev): -25.4174 -25.4174 -25.4053 -25.4053 -19.7843 -19.7843 -19.7782 -19.7782 -15.4660 -15.4660 -15.4643 -15.4643 -9.1632 -9.1632 -9.1219 -9.1219 -8.9187 -8.9187 -8.8779 -8.8779 -8.8259 -8.8259 -8.8177 -8.8177 -3.9312 -3.9312 -3.8773 -3.8773 -3.8381 -3.8381 -3.6979 -3.6979 -2.4906 -2.4906 -2.3822 -2.3822 -1.3437 -1.3437 -1.3147 -1.3147 2.4020 2.4020 2.5249 2.5249 2.6400 2.6400 2.6759 2.6759 8.2456 8.2456 8.3562 8.3562 8.5577 8.5577 8.6826 8.6826 10.0404 10.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0805 0.0000 ( 4355 PWs) bands (ev): -25.4226 -25.4226 -25.4007 -25.4007 -19.8007 -19.8007 -19.7594 -19.7594 -15.4653 -15.4653 -15.4646 -15.4646 -9.1687 -9.1687 -9.0945 -9.0945 -8.9270 -8.9270 -8.8671 -8.8671 -8.8403 -8.8403 -8.8158 -8.8158 -3.9143 -3.9143 -3.8636 -3.8636 -3.8249 -3.8249 -3.7341 -3.7341 -2.6115 -2.6115 -2.3955 -2.3955 -1.3733 -1.3733 -1.2467 -1.2467 2.2740 2.2740 2.5841 2.5841 2.6046 2.6046 2.8499 2.8499 8.0830 8.0830 8.5090 8.5090 8.6685 8.6685 8.7138 8.7138 9.8696 9.8696 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2845 0.3877 ( 4366 PWs) bands (ev): -25.4174 -25.4174 -25.4053 -25.4053 -19.7843 -19.7843 -19.7782 -19.7782 -15.4660 -15.4660 -15.4643 -15.4643 -9.1632 -9.1632 -9.1219 -9.1219 -8.9187 -8.9187 -8.8779 -8.8779 -8.8259 -8.8259 -8.8177 -8.8177 -3.9312 -3.9312 -3.8773 -3.8773 -3.8382 -3.8382 -3.6979 -3.6979 -2.4907 -2.4907 -2.3822 -2.3822 -1.3436 -1.3436 -1.3147 -1.3147 2.4020 2.4020 2.5250 2.5250 2.6400 2.6400 2.6759 2.6759 8.2456 8.2456 8.3562 8.3562 8.5577 8.5577 8.6826 8.6826 10.0404 10.0404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2845 0.6462 ( 4381 PWs) bands (ev): -25.4192 -25.4192 -25.4035 -25.4035 -19.7920 -19.7920 -19.7716 -19.7716 -15.4643 -15.4643 -15.4628 -15.4628 -9.1672 -9.1672 -9.1186 -9.1186 -8.9365 -8.9365 -8.8723 -8.8723 -8.8239 -8.8239 -8.8101 -8.8101 -3.8977 -3.8977 -3.8593 -3.8593 -3.8326 -3.8326 -3.7020 -3.7020 -2.5193 -2.5193 -2.4814 -2.4814 -1.3442 -1.3442 -1.2437 -1.2437 2.4285 2.4285 2.5502 2.5502 2.5925 2.5925 2.6505 2.6505 8.2304 8.2304 8.5635 8.5635 8.6002 8.6002 8.7499 8.7499 10.0796 10.0797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2845-0.1292 ( 4347 PWs) bands (ev): -25.4143 -25.4143 -25.4083 -25.4083 -19.7890 -19.7890 -19.7717 -19.7717 -15.4685 -15.4685 -15.4675 -15.4675 -9.1610 -9.1610 -9.1325 -9.1325 -8.9033 -8.9033 -8.8920 -8.8920 -8.8286 -8.8286 -8.7987 -8.7987 -3.9881 -3.9881 -3.8480 -3.8480 -3.8239 -3.8239 -3.6890 -3.6890 -2.5477 -2.5477 -2.3930 -2.3930 -1.2878 -1.2878 -1.2697 -1.2697 2.1076 2.1076 2.6323 2.6323 2.6559 2.6559 2.9290 2.9290 7.8487 7.8487 8.2109 8.2109 8.5487 8.5487 8.6332 8.6332 9.9131 9.9131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4886 0.5170 ( 4359 PWs) bands (ev): -25.4299 -25.4299 -25.3924 -25.3924 -19.8018 -19.8018 -19.7620 -19.7620 -15.4659 -15.4659 -15.4624 -15.4624 -9.2431 -9.2431 -9.1180 -9.1180 -8.9579 -8.9579 -8.8798 -8.8798 -8.7996 -8.7996 -8.7227 -8.7227 -4.0036 -4.0036 -3.9055 -3.9055 -3.8147 -3.8147 -3.5590 -3.5590 -2.5562 -2.5562 -2.4308 -2.4308 -1.3509 -1.3509 -1.2173 -1.2173 2.3651 2.3651 2.5214 2.5214 2.5996 2.5996 2.7025 2.7025 8.0563 8.0563 8.4313 8.4313 8.6904 8.6904 8.7839 8.7839 9.7802 9.7802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4886 1.0339 ( 4365 PWs) bands (ev): -25.4268 -25.4268 -25.3951 -25.3951 -19.7883 -19.7883 -19.7741 -19.7741 -15.4693 -15.4693 -15.4682 -15.4682 -9.2486 -9.2486 -9.1282 -9.1282 -8.9210 -8.9210 -8.9091 -8.9091 -8.7869 -8.7869 -8.7220 -8.7220 -4.1048 -4.1048 -3.8519 -3.8519 -3.8420 -3.8420 -3.5417 -3.5417 -2.5058 -2.5058 -2.3343 -2.3343 -1.2972 -1.2972 -1.2791 -1.2791 2.1212 2.1212 2.5749 2.5749 2.7063 2.7063 2.8562 2.8562 7.8937 7.8937 8.1687 8.1687 8.4138 8.4138 8.5346 8.5346 9.4587 9.4587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4886-0.0000 ( 4366 PWs) bands (ev): -25.4249 -25.4249 -25.3968 -25.3968 -19.7816 -19.7816 -19.7798 -19.7798 -15.4718 -15.4718 -15.4717 -15.4717 -9.2509 -9.2509 -9.1396 -9.1396 -8.9288 -8.9288 -8.8997 -8.8997 -8.7705 -8.7705 -8.7203 -8.7203 -4.1640 -4.1640 -3.8212 -3.8212 -3.8183 -3.8183 -3.5312 -3.5312 -2.5054 -2.5054 -2.3929 -2.3929 -1.2302 -1.2302 -1.2248 -1.2248 1.8684 1.8684 2.7076 2.7076 2.7089 2.7089 3.0625 3.0625 7.5787 7.5787 7.9285 7.9285 8.4425 8.4425 8.4443 8.4443 9.2474 9.2474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3275 0.0000 ( 4351 PWs) bands (ev): -25.4356 -25.4356 -25.3869 -25.3869 -19.8104 -19.8104 -19.7527 -19.7527 -15.4656 -15.4656 -15.4610 -15.4610 -9.2761 -9.2761 -9.1115 -9.1115 -8.9672 -8.9672 -8.8761 -8.8761 -8.8012 -8.8012 -8.6798 -8.6798 -4.0345 -4.0345 -3.9442 -3.9442 -3.7927 -3.7927 -3.5078 -3.5078 -2.5408 -2.5408 -2.4730 -2.4730 -1.4135 -1.4135 -1.1699 -1.1699 2.3063 2.3063 2.4631 2.4631 2.7051 2.7051 2.7174 2.7174 7.9127 7.9127 8.5459 8.5459 8.8177 8.8177 9.0439 9.0439 9.3866 9.3866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3275 0.2585 ( 4366 PWs) bands (ev): -25.4336 -25.4336 -25.3885 -25.3885 -19.8023 -19.8023 -19.7605 -19.7605 -15.4690 -15.4690 -15.4632 -15.4632 -9.2814 -9.2814 -9.1173 -9.1173 -8.9419 -8.9419 -8.8972 -8.8972 -8.7959 -8.7959 -8.6791 -8.6791 -4.0934 -4.0934 -3.9208 -3.9208 -3.8195 -3.8195 -3.4961 -3.4961 -2.4854 -2.4854 -2.3603 -2.3603 -1.3744 -1.3744 -1.2652 -1.2652 2.3997 2.3997 2.4414 2.4414 2.6488 2.6488 2.7068 2.7068 8.1692 8.1692 8.2450 8.2450 8.4894 8.4894 8.7080 8.7080 9.3525 9.3525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3275 0.5170 ( 4366 PWs) bands (ev): -25.4303 -25.4303 -25.3911 -25.3911 -19.7892 -19.7892 -19.7731 -19.7731 -15.4725 -15.4725 -15.4693 -15.4693 -9.2882 -9.2882 -9.1344 -9.1344 -8.9282 -8.9282 -8.9076 -8.9076 -8.7747 -8.7747 -8.6763 -8.6763 -4.1882 -4.1882 -3.8620 -3.8620 -3.8153 -3.8153 -3.4772 -3.4772 -2.4533 -2.4533 -2.3537 -2.3537 -1.2903 -1.2903 -1.2435 -1.2435 1.9613 1.9613 2.6576 2.6576 2.7089 2.7089 2.9560 2.9560 7.7042 7.7042 8.0017 8.0017 8.3303 8.3303 8.5389 8.5389 9.1421 9.1421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1235 0.1292 ( 4347 PWs) bands (ev): -25.4322 -25.4322 -25.3908 -25.3908 -19.8066 -19.8066 -19.7548 -19.7548 -15.4662 -15.4662 -15.4614 -15.4614 -9.2403 -9.2403 -9.0976 -9.0976 -8.9542 -8.9542 -8.8674 -8.8674 -8.8244 -8.8244 -8.7268 -8.7268 -4.0055 -4.0055 -3.9440 -3.9440 -3.8184 -3.8184 -3.5651 -3.5651 -2.5142 -2.5142 -2.4175 -2.4175 -1.4319 -1.4319 -1.2467 -1.2467 2.3968 2.3968 2.5069 2.5069 2.6394 2.6394 2.7002 2.7002 8.1538 8.1538 8.5652 8.5652 8.7318 8.7318 8.8497 8.8497 9.3524 9.3524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1235 0.3877 ( 4362 PWs) bands (ev): -25.4289 -25.4289 -25.3935 -25.3935 -19.7953 -19.7953 -19.7668 -19.7668 -15.4701 -15.4701 -15.4634 -15.4634 -9.2455 -9.2455 -9.1136 -9.1136 -8.9287 -8.9287 -8.8954 -8.8954 -8.8074 -8.8074 -8.7246 -8.7246 -4.0663 -4.0663 -3.9267 -3.9267 -3.8239 -3.8239 -3.5513 -3.5513 -2.4181 -2.4181 -2.3494 -2.3494 -1.3983 -1.3983 -1.3041 -1.3041 2.3260 2.3260 2.5462 2.5462 2.6593 2.6593 2.7030 2.7030 8.1478 8.1478 8.2447 8.2447 8.4062 8.4062 8.7989 8.7989 9.4233 9.4233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1235 0.6462 ( 4365 PWs) bands (ev): -25.4268 -25.4268 -25.3951 -25.3951 -19.7883 -19.7883 -19.7741 -19.7741 -15.4693 -15.4693 -15.4681 -15.4681 -9.2486 -9.2486 -9.1282 -9.1282 -8.9210 -8.9210 -8.9091 -8.9091 -8.7869 -8.7869 -8.7220 -8.7220 -4.1048 -4.1048 -3.8520 -3.8520 -3.8420 -3.8420 -3.5417 -3.5417 -2.5058 -2.5058 -2.3343 -2.3343 -1.2972 -1.2972 -1.2791 -1.2791 2.1212 2.1212 2.5748 2.5748 2.7063 2.7063 2.8562 2.8562 7.8937 7.8937 8.1687 8.1687 8.4138 8.4138 8.5346 8.5346 9.4587 9.4587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6599 ev ! total energy = -240.34188441 Ry Harris-Foulkes estimate = -240.34188440 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.17983209 Ry hartree contribution = 68.18620719 Ry xc contribution = -57.09863936 Ry ewald contribution = -151.24962014 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KN3.save init_run : 2.20s CPU 2.30s WALL ( 1 calls) electrons : 45.62s CPU 46.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.98s CPU 2.02s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.95s CPU 39.63s WALL ( 8 calls) sum_band : 6.16s CPU 6.28s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.45s CPU 0.48s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 663 calls) cegterg : 37.78s CPU 38.32s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.85s WALL ( 312 calls) addusdens : 0.29s CPU 0.31s WALL ( 8 calls) Called by *egterg: h_psi : 27.59s CPU 27.90s WALL ( 1256 calls) s_psi : 1.19s CPU 1.22s WALL ( 1256 calls) g_psi : 0.05s CPU 0.05s WALL ( 905 calls) cdiaghg : 7.69s CPU 7.78s WALL ( 1217 calls) cegterg:over : 1.09s CPU 1.13s WALL ( 905 calls) cegterg:upda : 0.78s CPU 0.87s WALL ( 905 calls) cegterg:last : 0.34s CPU 0.31s WALL ( 312 calls) cdiaghg:chol : 0.44s CPU 0.46s WALL ( 1217 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 1217 calls) cdiaghg:para : 0.48s CPU 0.46s WALL ( 2434 calls) Called by h_psi: h_psi:vloc : 24.46s CPU 24.75s WALL ( 1256 calls) h_psi:vnl : 3.04s CPU 3.08s WALL ( 1256 calls) add_vuspsi : 1.51s CPU 1.46s WALL ( 1256 calls) General routines calbec : 2.01s CPU 2.09s WALL ( 1568 calls) fft : 0.12s CPU 0.10s WALL ( 263 calls) ffts : 0.02s CPU 0.02s WALL ( 68 calls) fftw : 26.65s CPU 27.15s WALL ( 245432 calls) interpolate : 0.04s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 8.92s CPU 9.36s WALL ( 245763 calls) PWSCF : 51.04s CPU 53.22s WALL This run was terminated on: 19:37: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=