Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:25: 4 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 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 29 24 6 2907 2155 306 Max 30 25 7 2930 2181 323 Sum 2157 1767 489 210339 156039 22733 bravais-lattice index = 14 lattice parameter (alat) = 7.7479 a.u. unit-cell volume = 2106.2944 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 327.0000 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)= 7.747877 celldm(2)= 1.380488 celldm(3)= 3.280488 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.380488 0.000000 ) a(3) = ( 0.000000 0.000000 3.280488 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.724382 -0.000000 ) b(3) = ( 0.000000 0.000000 0.304833 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 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 S 6.00 32.06500 S( 1.00) Na 9.00 22.98980 Na( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6902439 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.6402439 ) 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6902439 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6402439 ) 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 33 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.1016109), wk = 0.0190476 k( 3) = ( 0.0000000 0.1448763 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1448763 0.1016109), wk = 0.0380952 k( 5) = ( 0.0000000 0.2897527 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.2897527 0.1016109), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.1016109), wk = 0.0190476 k( 9) = ( 0.1428571 0.1448763 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.1448763 0.1016109), wk = 0.0380952 k( 11) = ( 0.1428571 0.2897527 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2897527 0.1016109), wk = 0.0380952 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.1016109), wk = 0.0190476 k( 15) = ( 0.2857143 0.1448763 -0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.1448763 0.1016109), wk = 0.0380952 k( 17) = ( 0.2857143 0.2897527 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.2897527 0.1016109), wk = 0.0380952 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.1016109), wk = 0.0190476 k( 21) = ( 0.4285714 0.1448763 -0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.1448763 0.1016109), wk = 0.0380952 k( 23) = ( 0.4285714 0.2897527 -0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.2897527 0.1016109), wk = 0.0380952 k( 25) = ( -0.1428571 0.0000000 0.1016109), wk = 0.0190476 k( 26) = ( -0.1428571 -0.1448763 0.1016109), wk = 0.0380952 k( 27) = ( -0.1428571 -0.2897527 0.1016109), wk = 0.0380952 k( 28) = ( -0.2857143 0.0000000 0.1016109), wk = 0.0190476 k( 29) = ( -0.2857143 -0.1448763 0.1016109), wk = 0.0380952 k( 30) = ( -0.2857143 -0.2897527 0.1016109), wk = 0.0380952 k( 31) = ( -0.4285714 0.0000000 0.1016109), wk = 0.0190476 k( 32) = ( -0.4285714 -0.1448763 0.1016109), wk = 0.0380952 k( 33) = ( -0.4285714 -0.2897527 0.1016109), wk = 0.0380952 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0095238 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0190476 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0380952 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0380952 k( 7) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0190476 k( 9) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.2000000 0.3333333), wk = 0.0380952 k( 11) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.4000000 0.3333333), wk = 0.0380952 k( 13) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0190476 k( 15) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.2000000 0.3333333), wk = 0.0380952 k( 17) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.4000000 0.3333333), wk = 0.0380952 k( 19) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0190476 k( 21) = ( 0.4285714 0.2000000 0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.2000000 0.3333333), wk = 0.0380952 k( 23) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.4000000 0.3333333), wk = 0.0380952 k( 25) = ( -0.1428571 -0.0000000 0.3333333), wk = 0.0190476 k( 26) = ( -0.1428571 -0.2000000 0.3333333), wk = 0.0380952 k( 27) = ( -0.1428571 -0.4000000 0.3333333), wk = 0.0380952 k( 28) = ( -0.2857143 -0.0000000 0.3333333), wk = 0.0190476 k( 29) = ( -0.2857143 -0.2000000 0.3333333), wk = 0.0380952 k( 30) = ( -0.2857143 -0.4000000 0.3333333), wk = 0.0380952 k( 31) = ( -0.4285714 -0.0000000 0.3333333), wk = 0.0190476 k( 32) = ( -0.4285714 -0.2000000 0.3333333), wk = 0.0380952 k( 33) = ( -0.4285714 -0.4000000 0.3333333), wk = 0.0380952 Dense grid: 210339 G-vectors FFT dimensions: ( 45, 64, 150) Smooth grid: 156039 G-vectors FFT dimensions: ( 45, 60, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 602, 116) NL pseudopotentials 1.40 Mb ( 301, 304) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2909) G-vector shells 0.01 Mb ( 1438) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.26 Mb ( 602, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.08 Mb ( 304, 2, 116) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 95.97451, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 20.0 secs per-process dynamical memory: 81.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 61.0 secs total energy = -603.93342769 Ry Harris-Foulkes estimate = -605.49019683 Ry estimated scf accuracy < 2.11633552 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 4.9 total cpu time spent up to now is 115.2 secs total energy = -603.77565043 Ry Harris-Foulkes estimate = -605.99839462 Ry estimated scf accuracy < 5.53871160 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 3.4 total cpu time spent up to now is 159.4 secs total energy = -604.84018854 Ry Harris-Foulkes estimate = -604.95563792 Ry estimated scf accuracy < 0.29932171 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-04, avg # of iterations = 2.9 total cpu time spent up to now is 197.5 secs total energy = -604.88680527 Ry Harris-Foulkes estimate = -604.89537297 Ry estimated scf accuracy < 0.01698225 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 5.6 total cpu time spent up to now is 254.7 secs total energy = -604.89092742 Ry Harris-Foulkes estimate = -604.89250115 Ry estimated scf accuracy < 0.00368729 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 3.3 total cpu time spent up to now is 297.8 secs total energy = -604.89167750 Ry Harris-Foulkes estimate = -604.89175900 Ry estimated scf accuracy < 0.00016266 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 2.3 total cpu time spent up to now is 336.9 secs total energy = -604.89171456 Ry Harris-Foulkes estimate = -604.89171615 Ry estimated scf accuracy < 0.00000551 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-09, avg # of iterations = 3.0 total cpu time spent up to now is 381.7 secs total energy = -604.89171670 Ry Harris-Foulkes estimate = -604.89171637 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 2.8 total cpu time spent up to now is 427.0 secs total energy = -604.89171682 Ry Harris-Foulkes estimate = -604.89171680 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 2.8 total cpu time spent up to now is 470.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19473 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9341 -20.9341 -20.9326 -20.9326 -20.9324 -20.9324 -20.9305 -20.9305 -20.7667 -20.7667 -20.7649 -20.7649 -20.7646 -20.7646 -20.7626 -20.7626 -20.7352 -20.7352 -20.7348 -20.7348 -20.7344 -20.7344 -20.7339 -20.7339 -15.4111 -15.4111 -15.3735 -15.3735 -15.3195 -15.3195 -15.2806 -15.2806 -11.7700 -11.7700 -11.7674 -11.7674 -11.5934 -11.5934 -11.5869 -11.5869 -4.8770 -4.8770 -4.8685 -4.8685 -4.7626 -4.7626 -4.7057 -4.7057 -2.6843 -2.6843 -2.2129 -2.2129 -2.1553 -2.1553 -2.1064 -2.1064 -2.0761 -2.0761 -1.9722 -1.9722 -1.9388 -1.9388 -1.8836 -1.8836 -1.8570 -1.8570 -1.7000 -1.7000 -1.6879 -1.6879 -1.4766 -1.4766 -0.0372 -0.0372 0.0389 0.0389 0.6607 0.6607 0.8920 0.8920 1.0906 1.0906 1.1539 1.1539 1.2345 1.2345 1.2557 1.2557 5.4909 5.4909 5.9926 5.9926 6.3634 6.3634 6.3745 6.3745 6.4292 6.4292 6.4666 6.4666 6.6276 6.6276 6.6650 6.6650 6.7811 6.7812 6.7922 6.7922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1016 ( 19472 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9339 -20.9339 -20.9333 -20.9333 -20.9315 -20.9315 -20.9308 -20.9308 -20.7665 -20.7665 -20.7657 -20.7657 -20.7637 -20.7637 -20.7629 -20.7629 -20.7352 -20.7352 -20.7349 -20.7349 -20.7342 -20.7342 -20.7340 -20.7340 -15.4041 -15.4041 -15.3864 -15.3864 -15.3062 -15.3062 -15.2879 -15.2879 -11.7693 -11.7693 -11.7681 -11.7681 -11.5917 -11.5917 -11.5885 -11.5885 -4.8765 -4.8765 -4.8726 -4.8726 -4.7465 -4.7465 -4.7184 -4.7184 -2.6153 -2.6153 -2.4251 -2.4251 -2.1268 -2.1268 -2.0829 -2.0829 -2.0550 -2.0550 -2.0144 -2.0144 -1.8360 -1.8360 -1.8014 -1.8014 -1.7779 -1.7779 -1.7302 -1.7302 -1.7192 -1.7192 -1.5698 -1.5698 -0.0240 -0.0240 0.0125 0.0125 0.7272 0.7272 0.8413 0.8413 1.1047 1.1047 1.1357 1.1357 1.2423 1.2423 1.2522 1.2522 5.5870 5.5870 5.8232 5.8232 6.3841 6.3841 6.4103 6.4103 6.4242 6.4243 6.4832 6.4832 6.6344 6.6344 6.6994 6.6994 6.7572 6.7572 6.8038 6.8038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449-0.0000 ( 19466 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9340 -20.9340 -20.9325 -20.9325 -20.9324 -20.9324 -20.9309 -20.9309 -20.7665 -20.7665 -20.7648 -20.7648 -20.7648 -20.7648 -20.7630 -20.7630 -20.7351 -20.7351 -20.7347 -20.7347 -20.7345 -20.7345 -20.7341 -20.7341 -15.4019 -15.4019 -15.3714 -15.3714 -15.3105 -15.3105 -15.2790 -15.2790 -11.7734 -11.7734 -11.7668 -11.7668 -11.6316 -11.6316 -11.6227 -11.6227 -4.7619 -4.7619 -4.7499 -4.7499 -4.7000 -4.7000 -4.6422 -4.6422 -2.5911 -2.5911 -2.4884 -2.4884 -2.2275 -2.2275 -2.1143 -2.1143 -2.1005 -2.1005 -2.0768 -2.0768 -1.9981 -1.9981 -1.9083 -1.9083 -1.8978 -1.8978 -1.8850 -1.8850 -1.7031 -1.7031 -1.4596 -1.4596 0.2507 0.2507 0.3194 0.3194 0.7552 0.7552 0.9649 0.9649 1.0731 1.0731 1.1300 1.1300 1.1848 1.1848 1.2026 1.2026 5.7405 5.7405 5.7838 5.7838 6.0825 6.0825 6.2565 6.2565 6.4823 6.4823 6.5536 6.5536 6.6623 6.6623 6.6867 6.6867 6.6905 6.6905 6.8124 6.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1449 0.1016 ( 19482 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9338 -20.9338 -20.9332 -20.9332 -20.9317 -20.9317 -20.9311 -20.9311 -20.7663 -20.7663 -20.7657 -20.7657 -20.7639 -20.7639 -20.7632 -20.7632 -20.7351 -20.7351 -20.7349 -20.7349 -20.7344 -20.7344 -20.7342 -20.7342 -15.3959 -15.3959 -15.3813 -15.3813 -15.3003 -15.3003 -15.2852 -15.2852 -11.7719 -11.7719 -11.7685 -11.7685 -11.6293 -11.6293 -11.6248 -11.6248 -4.7613 -4.7613 -4.7559 -4.7559 -4.6826 -4.6826 -4.6547 -4.6547 -2.5371 -2.5371 -2.4708 -2.4708 -2.3044 -2.3044 -2.2924 -2.2924 -2.0548 -2.0548 -2.0186 -2.0186 -1.9920 -1.9920 -1.9316 -1.9316 -1.8066 -1.8066 -1.7660 -1.7660 -1.7314 -1.7314 -1.5474 -1.5474 0.2630 0.2630 0.2959 0.2959 0.8155 0.8155 0.9188 0.9188 1.0854 1.0854 1.1130 1.1130 1.1920 1.1920 1.2000 1.2000 5.7184 5.7184 5.7331 5.7331 6.2618 6.2618 6.3613 6.3613 6.4935 6.4935 6.5150 6.5150 6.5261 6.5261 6.6504 6.6504 6.7311 6.7311 6.8068 6.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2898-0.0000 ( 19502 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9336 -20.9336 -20.9331 -20.9331 -20.9321 -20.9321 -20.9315 -20.9315 -20.7661 -20.7661 -20.7654 -20.7654 -20.7644 -20.7644 -20.7638 -20.7638 -20.7350 -20.7350 -20.7348 -20.7348 -20.7347 -20.7347 -20.7345 -20.7345 -15.3833 -15.3833 -15.3716 -15.3716 -15.2920 -15.2920 -15.2800 -15.2800 -11.7618 -11.7618 -11.7510 -11.7510 -11.7085 -11.7085 -11.6968 -11.6968 -4.5659 -4.5659 -4.5642 -4.5642 -4.5368 -4.5368 -4.5193 -4.5193 -2.7651 -2.7651 -2.5945 -2.5945 -2.4746 -2.4746 -2.3496 -2.3496 -2.3138 -2.3138 -2.1807 -2.1807 -2.0069 -2.0069 -1.9365 -1.9365 -1.8326 -1.8326 -1.7528 -1.7528 -1.7463 -1.7463 -1.5456 -1.5456 0.7068 0.7068 0.7711 0.7711 0.8586 0.8586 1.0023 1.0023 1.0555 1.0555 1.0945 1.0945 1.0973 1.0973 1.1174 1.1174 5.6243 5.6243 5.7337 5.7337 5.8431 5.8431 6.0170 6.0170 6.3569 6.3569 6.3981 6.3981 6.6650 6.6650 6.7241 6.7241 6.7752 6.7752 6.8917 6.8918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2898 0.1016 ( 19491 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9335 -20.9335 -20.9332 -20.9332 -20.9319 -20.9319 -20.9316 -20.9316 -20.7659 -20.7659 -20.7657 -20.7657 -20.7642 -20.7642 -20.7639 -20.7639 -20.7349 -20.7349 -20.7349 -20.7349 -20.7346 -20.7346 -20.7345 -20.7345 -15.3806 -15.3806 -15.3749 -15.3749 -15.2887 -15.2887 -15.2827 -15.2827 -11.7594 -11.7594 -11.7541 -11.7541 -11.7051 -11.7051 -11.6994 -11.6994 -4.5632 -4.5632 -4.5579 -4.5579 -4.5386 -4.5386 -4.5272 -4.5272 -2.7256 -2.7256 -2.6336 -2.6336 -2.4821 -2.4821 -2.3922 -2.3922 -2.2643 -2.2643 -2.1886 -2.1886 -1.9939 -1.9939 -1.9610 -1.9610 -1.8056 -1.8056 -1.7680 -1.7680 -1.6924 -1.6924 -1.5923 -1.5923 0.7187 0.7187 0.7486 0.7486 0.9019 0.9019 0.9712 0.9712 1.0628 1.0628 1.0797 1.0797 1.1070 1.1070 1.1145 1.1145 5.6396 5.6396 5.6934 5.6934 5.9028 5.9028 5.9943 5.9943 6.3298 6.3298 6.3730 6.3730 6.6751 6.6752 6.7014 6.7014 6.8058 6.8063 6.9374 6.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 19488 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9344 -20.9344 -20.9329 -20.9329 -20.9328 -20.9328 -20.9311 -20.9311 -20.7666 -20.7666 -20.7648 -20.7648 -20.7647 -20.7647 -20.7628 -20.7628 -20.7367 -20.7367 -20.7360 -20.7360 -20.7359 -20.7359 -20.7353 -20.7353 -15.3981 -15.3981 -15.3643 -15.3643 -15.3153 -15.3153 -15.2806 -15.2806 -11.7503 -11.7503 -11.7477 -11.7477 -11.5897 -11.5897 -11.5838 -11.5838 -4.8410 -4.8410 -4.8293 -4.8293 -4.7407 -4.7407 -4.6924 -4.6924 -2.6321 -2.6321 -2.3965 -2.3965 -2.2264 -2.2264 -2.2240 -2.2240 -2.1260 -2.1260 -1.9747 -1.9747 -1.8654 -1.8654 -1.8376 -1.8376 -1.8246 -1.8246 -1.8198 -1.8198 -1.7174 -1.7174 -1.5382 -1.5382 0.0250 0.0250 0.1099 0.1099 0.6728 0.6728 0.8598 0.8598 0.9571 0.9571 0.9889 0.9889 1.0486 1.0486 1.0851 1.0851 5.5842 5.5842 6.1777 6.1777 6.1878 6.1878 6.3814 6.3814 6.4132 6.4132 6.4554 6.4554 6.5339 6.5339 6.5596 6.5596 6.8135 6.8135 6.8617 6.8617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1016 ( 19445 PWs) bands (ev): -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -48.8808 -48.8808 -20.9342 -20.9342 -20.9336 -20.9336 -20.9320 -20.9320 -20.9313 -20.9313 -20.7664 -20.7664 -20.7656 -20.7656 -20.7638 -20.7638 -20.7631 -20.7631 -20.7367 -20.7367 -20.7361 -20.7361 -20.7357 -20.7357 -20.7353 -20.7353 -15.3918 -15.3918 -15.3759 -15.3759 -15.3035 -15.3035 -15.2871 -15.2871 -11.7497 -11.7497 -11.7484 -11.7484 -11.5882 -11.5882 -11.5853 -11.5853 -4.8394 -4.8394 -4.8339 -4.8339 -4.7271 -4.7271 -4.7032 -4.7032 -2.5973 -2.5973 -2.4977 -2.4977 -2.1714 -2.1714 -2.1067 -2.1067 -2.0974 -2.0974 -2.0281 -2.0281 -2.0098 -2.0098 -1.9040 -1.9040 -1.8070 -1.8070 -1.7429 -1.7429 -1.6589 -1.6589 -1.5600 -1.5600 0.0423 0.0423 0.0841 0.0841 0.7179 0.7179 0.8091 0.8091 0.9653 0.9653 0.9809 0.9809 1.0648 1.0648 1.0813 1.0813 5.6920 5.6920 5.9634 5.9634 6.2291 6.2291 6.3030 6.3030 6.3913 6.3913 6.4327 6.4327 6.6656 6.6656 6.6861 6.6861 6.7770 6.7770 6.9205 6.9205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1449-0.0000 ( 19485 PWs) bands (ev): -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -48.8808 -48.8808 -20.9342 -20.9342 -20.9330 -20.9330 -20.9327 -20.9327 -20.9314 -20.9314 -20.7664 -20.7664 -20.7649 -20.7649 -20.7647 -20.7647 -20.7631 -20.7631 -20.7367 -20.7367 -20.7361 -20.7361 -20.7360 -20.7360 -20.7354 -20.7354 -15.3899 -15.3899 -15.3625 -15.3625 -15.3072 -15.3072 -15.2791 -15.2791 -11.7538 -11.7538 -11.7477 -11.7477 -11.6248 -11.6248 -11.6167 -11.6167 -4.7308 -4.7308 -4.7177 -4.7177 -4.6770 -4.6770 -4.6283 -4.6283 -2.5473 -2.5473 -2.4873 -2.4873 -2.2595 -2.2595 -2.2155 -2.2155 -2.1738 -2.1738 -2.1691 -2.1691 -2.1009 -2.1009 -1.9105 -1.9105 -1.8296 -1.8296 -1.8251 -1.8251 -1.8055 -1.8055 -1.5223 -1.5223 0.2973 0.2973 0.3726 0.3726 0.7646 0.7646 0.9204 0.9204 0.9266 0.9266 0.9593 0.9593 1.0003 1.0003 1.0289 1.0289 5.8561 5.8561 5.8730 5.8730 6.1262 6.1262 6.2377 6.2377 6.4158 6.4158 6.4535 6.4535 6.5209 6.5209 6.6118 6.6118 6.6808 6.6808 6.9446 6.9447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1449 0.1016 ( 19500 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9341 -20.9341 -20.9336 -20.9336 -20.9322 -20.9322 -20.9315 -20.9315 -20.7663 -20.7663 -20.7656 -20.7656 -20.7640 -20.7640 -20.7634 -20.7634 -20.7367 -20.7367 -20.7362 -20.7362 -20.7359 -20.7359 -20.7354 -20.7354 -15.3845 -15.3845 -15.3713 -15.3713 -15.2982 -15.2982 -15.2847 -15.2847 -11.7524 -11.7524 -11.7493 -11.7493 -11.6227 -11.6227 -11.6187 -11.6187 -4.7294 -4.7294 -4.7237 -4.7237 -4.6622 -4.6622 -4.6387 -4.6387 -2.5243 -2.5243 -2.4869 -2.4869 -2.3221 -2.3221 -2.2841 -2.2841 -2.1310 -2.1310 -2.0453 -2.0453 -2.0316 -2.0316 -1.9933 -1.9933 -1.9355 -1.9355 -1.8844 -1.8844 -1.6550 -1.6550 -1.5519 -1.5519 0.3122 0.3122 0.3491 0.3491 0.8013 0.8013 0.8760 0.8760 0.9359 0.9359 0.9513 0.9513 1.0153 1.0153 1.0284 1.0284 5.8425 5.8425 5.8714 5.8714 6.1683 6.1683 6.2491 6.2491 6.3824 6.3824 6.4476 6.4476 6.5753 6.5753 6.6240 6.6240 6.7109 6.7109 6.8987 6.8987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2898-0.0000 ( 19506 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9339 -20.9339 -20.9334 -20.9334 -20.9325 -20.9325 -20.9319 -20.9319 -20.7660 -20.7660 -20.7653 -20.7653 -20.7644 -20.7644 -20.7637 -20.7637 -20.7365 -20.7365 -20.7363 -20.7363 -20.7359 -20.7359 -20.7357 -20.7357 -15.3732 -15.3732 -15.3627 -15.3627 -15.2907 -15.2907 -15.2800 -15.2800 -11.7438 -11.7438 -11.7341 -11.7341 -11.6953 -11.6953 -11.6848 -11.6848 -4.5422 -4.5422 -4.5400 -4.5400 -4.5185 -4.5185 -4.5048 -4.5048 -2.7287 -2.7287 -2.5720 -2.5720 -2.4635 -2.4635 -2.3464 -2.3464 -2.3290 -2.3290 -2.2609 -2.2609 -2.0941 -2.0941 -2.0423 -2.0423 -1.8399 -1.8399 -1.8357 -1.8357 -1.7330 -1.7330 -1.5923 -1.5923 0.6984 0.6984 0.7627 0.7627 0.8209 0.8209 0.8772 0.8772 0.8999 0.8999 0.9247 0.9247 0.9752 0.9752 1.0235 1.0235 5.7205 5.7205 5.7846 5.7846 5.8942 5.8942 6.0679 6.0679 6.3827 6.3827 6.5179 6.5179 6.5601 6.5601 6.6486 6.6486 6.6743 6.6743 6.8417 6.8417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2898 0.1016 ( 19511 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9338 -20.9338 -20.9335 -20.9335 -20.9323 -20.9323 -20.9320 -20.9320 -20.7659 -20.7659 -20.7656 -20.7656 -20.7642 -20.7642 -20.7639 -20.7639 -20.7365 -20.7365 -20.7363 -20.7363 -20.7359 -20.7359 -20.7357 -20.7357 -15.3708 -15.3708 -15.3656 -15.3656 -15.2878 -15.2878 -15.2824 -15.2824 -11.7417 -11.7417 -11.7369 -11.7369 -11.6923 -11.6923 -11.6871 -11.6871 -4.5400 -4.5400 -4.5374 -4.5374 -4.5181 -4.5181 -4.5103 -4.5103 -2.6928 -2.6928 -2.6102 -2.6102 -2.4686 -2.4686 -2.3994 -2.3994 -2.2863 -2.2863 -2.2428 -2.2428 -2.0760 -2.0760 -2.0444 -2.0444 -1.8685 -1.8685 -1.8514 -1.8514 -1.6804 -1.6804 -1.6162 -1.6162 0.7069 0.7069 0.7342 0.7342 0.8506 0.8506 0.8736 0.8736 0.8971 0.8971 0.9124 0.9124 0.9916 0.9916 1.0161 1.0161 5.7262 5.7262 5.7588 5.7588 5.9445 5.9445 6.0321 6.0321 6.4016 6.4016 6.4852 6.4852 6.5513 6.5513 6.6053 6.6053 6.7384 6.7384 6.8068 6.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 19450 PWs) bands (ev): -48.8808 -48.8808 -48.8808 -48.8808 -48.8807 -48.8807 -48.8807 -48.8807 -20.9348 -20.9348 -20.9339 -20.9339 -20.9337 -20.9337 -20.9324 -20.9324 -20.7664 -20.7664 -20.7650 -20.7650 -20.7649 -20.7649 -20.7637 -20.7637 -20.7395 -20.7395 -20.7388 -20.7388 -20.7387 -20.7387 -20.7382 -20.7382 -15.3654 -15.3654 -15.3420 -15.3420 -15.3075 -15.3075 -15.2841 -15.2841 -11.7000 -11.7000 -11.6977 -11.6977 -11.5864 -11.5864 -11.5823 -11.5823 -4.7565 -4.7565 -4.7371 -4.7371 -4.6895 -4.6895 -4.6647 -4.6647 -2.6837 -2.6837 -2.5131 -2.5131 -2.4845 -2.4845 -2.4344 -2.4344 -2.1259 -2.1259 -2.0636 -2.0636 -1.9517 -1.9517 -1.8774 -1.8774 -1.7742 -1.7742 -1.7461 -1.7461 -1.7358 -1.7358 -1.7171 -1.7171 0.1895 0.1895 0.2669 0.2669 0.6160 0.6160 0.6526 0.6526 0.6705 0.6705 0.7205 0.7205 0.7873 0.7873 0.8252 0.8252 5.4931 5.4931 5.8015 5.8015 5.9404 5.9404 5.9670 5.9670 6.5541 6.5541 6.6253 6.6253 6.7464 6.7464 6.7905 6.7906 6.9887 6.9887 7.0307 7.0312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1016 ( 19480 PWs) bands (ev): -48.8808 -48.8808 -48.8808 -48.8808 -48.8807 -48.8807 -48.8807 -48.8807 -20.9347 -20.9347 -20.9343 -20.9343 -20.9333 -20.9333 -20.9325 -20.9325 -20.7664 -20.7664 -20.7655 -20.7655 -20.7644 -20.7644 -20.7639 -20.7639 -20.7395 -20.7395 -20.7389 -20.7389 -20.7386 -20.7386 -20.7383 -20.7383 -15.3610 -15.3610 -15.3500 -15.3500 -15.2995 -15.2995 -15.2885 -15.2885 -11.6994 -11.6994 -11.6983 -11.6983 -11.5854 -11.5854 -11.5833 -11.5833 -4.7524 -4.7524 -4.7429 -4.7429 -4.6825 -4.6825 -4.6701 -4.6701 -2.6858 -2.6858 -2.6211 -2.6211 -2.4199 -2.4199 -2.2585 -2.2585 -2.2034 -2.2034 -2.0441 -2.0441 -1.9945 -1.9945 -1.9647 -1.9647 -1.8312 -1.8312 -1.7894 -1.7894 -1.6590 -1.6590 -1.6337 -1.6337 0.2112 0.2112 0.2507 0.2507 0.6129 0.6129 0.6290 0.6290 0.6760 0.6760 0.6980 0.6980 0.8135 0.8135 0.8346 0.8346 5.5728 5.5728 5.7334 5.7334 5.9392 5.9392 5.9498 5.9498 6.4981 6.4981 6.5417 6.5417 6.8612 6.8612 6.8933 6.8933 6.9828 6.9828 6.9885 6.9885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1449-0.0000 ( 19498 PWs) bands (ev): -48.8808 -48.8808 -48.8808 -48.8808 -48.8807 -48.8807 -48.8807 -48.8807 -20.9348 -20.9348 -20.9339 -20.9339 -20.9337 -20.9337 -20.9326 -20.9326 -20.7663 -20.7663 -20.7652 -20.7652 -20.7649 -20.7649 -20.7638 -20.7638 -20.7395 -20.7395 -20.7389 -20.7389 -20.7387 -20.7387 -20.7383 -20.7383 -15.3595 -15.3595 -15.3405 -15.3405 -15.3017 -15.3017 -15.2828 -15.2828 -11.7046 -11.7046 -11.7002 -11.7002 -11.6133 -11.6133 -11.6078 -11.6078 -4.6608 -4.6608 -4.6411 -4.6411 -4.6231 -4.6231 -4.5988 -4.5988 -2.6254 -2.6254 -2.4584 -2.4584 -2.4115 -2.4115 -2.3775 -2.3775 -2.2999 -2.2999 -2.1772 -2.1772 -2.1622 -2.1622 -2.0413 -2.0413 -1.9619 -1.9619 -1.7429 -1.7429 -1.7369 -1.7369 -1.6976 -1.6976 0.3894 0.3894 0.4649 0.4649 0.5696 0.5696 0.6289 0.6289 0.6310 0.6310 0.6845 0.6845 0.8491 0.8491 0.8911 0.8911 5.7388 5.7388 5.8708 5.8708 5.9579 5.9579 5.9777 5.9777 6.2923 6.2923 6.5003 6.5003 6.5737 6.5737 6.6465 6.6465 6.9164 6.9164 7.1699 7.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1449 0.1016 ( 19522 PWs) bands (ev): -48.8808 -48.8808 -48.8808 -48.8808 -48.8807 -48.8807 -48.8807 -48.8807 -20.9347 -20.9347 -20.9343 -20.9343 -20.9334 -20.9334 -20.9327 -20.9327 -20.7663 -20.7663 -20.7655 -20.7655 -20.7645 -20.7645 -20.7640 -20.7640 -20.7395 -20.7395 -20.7390 -20.7390 -20.7387 -20.7387 -20.7383 -20.7383 -15.3557 -15.3557 -15.3466 -15.3466 -15.2956 -15.2956 -15.2865 -15.2865 -11.7036 -11.7036 -11.7013 -11.7013 -11.6119 -11.6119 -11.6091 -11.6091 -4.6570 -4.6570 -4.6478 -4.6478 -4.6153 -4.6153 -4.6037 -4.6037 -2.6173 -2.6173 -2.5501 -2.5501 -2.3841 -2.3841 -2.2720 -2.2720 -2.2662 -2.2662 -2.1843 -2.1843 -2.1721 -2.1721 -2.0455 -2.0455 -1.9793 -1.9793 -1.9290 -1.9290 -1.6531 -1.6531 -1.6375 -1.6375 0.4105 0.4105 0.4503 0.4503 0.5803 0.5803 0.6084 0.6084 0.6359 0.6359 0.6573 0.6573 0.8720 0.8720 0.8915 0.8915 5.7907 5.7907 5.8708 5.8708 5.9454 5.9454 5.9631 5.9631 6.2926 6.2926 6.3627 6.3627 6.6405 6.6405 6.6571 6.6571 7.0075 7.0075 7.1324 7.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2898-0.0000 ( 19527 PWs) bands (ev): -48.8808 -48.8808 -48.8808 -48.8808 -48.8807 -48.8807 -48.8807 -48.8807 -20.9347 -20.9347 -20.9340 -20.9340 -20.9336 -20.9336 -20.9329 -20.9329 -20.7662 -20.7662 -20.7653 -20.7653 -20.7649 -20.7649 -20.7640 -20.7640 -20.7393 -20.7393 -20.7391 -20.7391 -20.7386 -20.7386 -20.7385 -20.7385 -15.3475 -15.3475 -15.3403 -15.3403 -15.2901 -15.2901 -15.2829 -15.2829 -11.7011 -11.7011 -11.6943 -11.6943 -11.6667 -11.6667 -11.6595 -11.6595 -4.4892 -4.4892 -4.4869 -4.4869 -4.4746 -4.4746 -4.4730 -4.4730 -2.6304 -2.6304 -2.5198 -2.5198 -2.4580 -2.4580 -2.4437 -2.4437 -2.4116 -2.4116 -2.3704 -2.3704 -2.2525 -2.2525 -2.1953 -2.1953 -1.9785 -1.9785 -1.8197 -1.8197 -1.7527 -1.7527 -1.7275 -1.7275 0.4098 0.4098 0.4297 0.4297 0.5158 0.5158 0.5269 0.5269 0.8488 0.8488 0.8976 0.8976 0.9686 0.9686 0.9978 0.9978 5.8321 5.8321 5.9112 5.9112 5.9399 5.9399 6.1388 6.1388 6.1581 6.1581 6.2320 6.2320 6.4717 6.4717 6.5299 6.5299 6.9188 6.9188 7.1092 7.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2898 0.1016 ( 19535 PWs) bands (ev): -48.8808 -48.8808 -48.8808 -48.8808 -48.8807 -48.8807 -48.8807 -48.8807 -20.9346 -20.9346 -20.9343 -20.9343 -20.9333 -20.9333 -20.9330 -20.9330 -20.7661 -20.7661 -20.7656 -20.7656 -20.7646 -20.7646 -20.7642 -20.7642 -20.7394 -20.7394 -20.7392 -20.7392 -20.7386 -20.7386 -20.7385 -20.7385 -15.3459 -15.3459 -15.3423 -15.3423 -15.2881 -15.2881 -15.2845 -15.2845 -11.6997 -11.6997 -11.6963 -11.6963 -11.6646 -11.6646 -11.6610 -11.6610 -4.4906 -4.4906 -4.4878 -4.4878 -4.4741 -4.4741 -4.4713 -4.4713 -2.6089 -2.6089 -2.5614 -2.5614 -2.4620 -2.4620 -2.4356 -2.4356 -2.3881 -2.3881 -2.3742 -2.3742 -2.2420 -2.2420 -2.2032 -2.2032 -1.9640 -1.9640 -1.8882 -1.8882 -1.7194 -1.7194 -1.7122 -1.7122 0.4271 0.4271 0.4437 0.4437 0.4944 0.4944 0.5059 0.5059 0.8607 0.8607 0.8850 0.8850 0.9813 0.9813 0.9960 0.9960 5.8419 5.8419 5.8792 5.8792 5.9672 5.9672 6.0327 6.0327 6.2810 6.2810 6.3145 6.3145 6.4037 6.4037 6.4642 6.4642 6.9742 6.9742 7.0734 7.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 19492 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9349 -20.9349 -20.9347 -20.9347 -20.9345 -20.9345 -20.9340 -20.9340 -20.7663 -20.7663 -20.7658 -20.7658 -20.7653 -20.7653 -20.7651 -20.7651 -20.7411 -20.7411 -20.7407 -20.7407 -20.7406 -20.7406 -20.7405 -20.7405 -15.3275 -15.3275 -15.3189 -15.3189 -15.3065 -15.3065 -15.2985 -15.2985 -11.6413 -11.6413 -11.6405 -11.6405 -11.6001 -11.6001 -11.5986 -11.5986 -4.6795 -4.6795 -4.6580 -4.6580 -4.6513 -4.6513 -4.6461 -4.6461 -2.8401 -2.8401 -2.7651 -2.7651 -2.5334 -2.5334 -2.4161 -2.4161 -2.2540 -2.2540 -2.0146 -2.0146 -1.9336 -1.9336 -1.9246 -1.9246 -1.8985 -1.8985 -1.8599 -1.8599 -1.6910 -1.6910 -1.6840 -1.6840 0.3645 0.3645 0.3932 0.3932 0.4149 0.4149 0.4358 0.4358 0.4422 0.4422 0.6253 0.6253 0.6468 0.6468 0.7335 0.7335 5.3799 5.3799 5.5247 5.5247 5.5767 5.5767 5.6415 5.6415 6.7291 6.7291 6.7764 6.7764 6.8505 6.8505 6.8820 6.8820 7.0662 7.0662 7.0703 7.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1016 ( 19542 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9350 -20.9350 -20.9347 -20.9347 -20.9346 -20.9346 -20.9340 -20.9340 -20.7664 -20.7664 -20.7657 -20.7657 -20.7655 -20.7655 -20.7651 -20.7651 -20.7411 -20.7411 -20.7407 -20.7407 -20.7406 -20.7406 -20.7406 -20.7406 -15.3259 -15.3259 -15.3218 -15.3218 -15.3037 -15.3037 -15.3000 -15.3000 -11.6411 -11.6411 -11.6407 -11.6407 -11.5998 -11.5998 -11.5990 -11.5990 -4.6745 -4.6745 -4.6636 -4.6636 -4.6504 -4.6504 -4.6468 -4.6468 -2.7969 -2.7969 -2.6958 -2.6958 -2.6637 -2.6637 -2.5331 -2.5331 -2.0849 -2.0849 -1.9719 -1.9719 -1.9436 -1.9436 -1.8993 -1.8993 -1.8634 -1.8634 -1.8447 -1.8447 -1.8196 -1.8196 -1.7036 -1.7036 0.3611 0.3611 0.3790 0.3790 0.4202 0.4202 0.4359 0.4359 0.4955 0.4955 0.5951 0.5951 0.6599 0.6599 0.7152 0.7152 5.4286 5.4286 5.5278 5.5278 5.5494 5.5494 5.6066 5.6066 6.7489 6.7489 6.7874 6.7875 6.8659 6.8660 6.8684 6.8684 7.0444 7.0451 7.0650 7.0953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1449-0.0000 ( 19533 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9351 -20.9351 -20.9347 -20.9347 -20.9346 -20.9346 -20.9339 -20.9339 -20.7665 -20.7665 -20.7657 -20.7657 -20.7655 -20.7655 -20.7649 -20.7649 -20.7411 -20.7411 -20.7408 -20.7408 -20.7406 -20.7406 -20.7405 -20.7405 -15.3240 -15.3240 -15.3171 -15.3171 -15.3031 -15.3031 -15.2967 -15.2967 -11.6501 -11.6501 -11.6484 -11.6484 -11.6169 -11.6169 -11.6149 -11.6149 -4.6004 -4.6004 -4.5821 -4.5821 -4.5779 -4.5779 -4.5748 -4.5748 -2.7547 -2.7547 -2.6839 -2.6839 -2.4757 -2.4757 -2.3834 -2.3834 -2.2325 -2.2325 -2.2087 -2.2087 -2.1397 -2.1397 -2.1005 -2.1005 -2.0380 -2.0380 -1.9338 -1.9338 -1.6967 -1.6967 -1.6892 -1.6892 0.2869 0.2869 0.3003 0.3003 0.3987 0.3987 0.4070 0.4070 0.6134 0.6134 0.7329 0.7329 0.7578 0.7578 0.8329 0.8329 5.5818 5.5818 5.6397 5.6397 5.7430 5.7430 5.7504 5.7504 6.4176 6.4176 6.5497 6.5497 6.6103 6.6103 6.6354 6.6354 7.1941 7.1941 7.2209 7.2209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1449 0.1016 ( 19533 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9351 -20.9351 -20.9348 -20.9348 -20.9345 -20.9345 -20.9340 -20.9340 -20.7664 -20.7664 -20.7658 -20.7658 -20.7654 -20.7654 -20.7649 -20.7649 -20.7411 -20.7411 -20.7408 -20.7408 -20.7406 -20.7406 -20.7405 -20.7405 -15.3227 -15.3227 -15.3193 -15.3193 -15.3010 -15.3010 -15.2979 -15.2979 -11.6497 -11.6497 -11.6488 -11.6488 -11.6164 -11.6164 -11.6154 -11.6154 -4.5952 -4.5952 -4.5842 -4.5842 -4.5802 -4.5802 -4.5758 -4.5758 -2.7140 -2.7140 -2.6236 -2.6236 -2.5920 -2.5920 -2.4815 -2.4815 -2.1930 -2.1930 -2.1673 -2.1673 -2.1164 -2.1164 -2.0980 -2.0980 -1.9972 -1.9972 -1.8333 -1.8333 -1.8197 -1.8197 -1.7053 -1.7053 0.3132 0.3132 0.3272 0.3272 0.3707 0.3707 0.3812 0.3812 0.6421 0.6421 0.7013 0.7013 0.7801 0.7801 0.8184 0.8184 5.6232 5.6232 5.6613 5.6613 5.7100 5.7100 5.7217 5.7217 6.4446 6.4446 6.5252 6.5252 6.5791 6.5791 6.6289 6.6289 7.2107 7.2107 7.2367 7.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2898-0.0000 ( 19535 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9351 -20.9351 -20.9348 -20.9348 -20.9343 -20.9343 -20.9339 -20.9339 -20.7665 -20.7665 -20.7659 -20.7659 -20.7653 -20.7653 -20.7648 -20.7648 -20.7410 -20.7410 -20.7409 -20.7409 -20.7405 -20.7405 -20.7405 -20.7405 -15.3176 -15.3176 -15.3149 -15.3149 -15.2969 -15.2969 -15.2945 -15.2945 -11.6602 -11.6602 -11.6576 -11.6576 -11.6476 -11.6476 -11.6450 -11.6450 -4.4549 -4.4549 -4.4512 -4.4512 -4.4393 -4.4393 -4.4340 -4.4340 -2.5739 -2.5739 -2.5498 -2.5498 -2.5093 -2.5093 -2.5054 -2.5054 -2.4947 -2.4947 -2.4011 -2.4011 -2.2995 -2.2995 -2.2823 -2.2823 -2.0096 -2.0096 -1.9075 -1.9075 -1.7930 -1.7930 -1.7800 -1.7800 0.1312 0.1312 0.1347 0.1347 0.2845 0.2845 0.2885 0.2885 0.8901 0.8901 0.9358 0.9358 0.9760 0.9760 1.0094 1.0094 5.8415 5.8415 5.8777 5.8777 5.9547 5.9547 6.0022 6.0022 6.0855 6.0855 6.1599 6.1599 6.4458 6.4458 6.4778 6.4778 7.1388 7.1388 7.2604 7.2604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2898 0.1016 ( 19531 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9351 -20.9351 -20.9349 -20.9349 -20.9342 -20.9342 -20.9340 -20.9340 -20.7664 -20.7664 -20.7661 -20.7661 -20.7651 -20.7651 -20.7648 -20.7648 -20.7410 -20.7410 -20.7409 -20.7409 -20.7405 -20.7405 -20.7404 -20.7404 -15.3170 -15.3170 -15.3157 -15.3157 -15.2963 -15.2963 -15.2950 -15.2950 -11.6596 -11.6596 -11.6583 -11.6583 -11.6468 -11.6468 -11.6455 -11.6455 -4.4514 -4.4514 -4.4486 -4.4486 -4.4417 -4.4417 -4.4380 -4.4380 -2.5680 -2.5680 -2.5455 -2.5455 -2.5370 -2.5370 -2.5057 -2.5057 -2.4500 -2.4500 -2.3842 -2.3842 -2.3468 -2.3468 -2.3076 -2.3076 -1.9583 -1.9583 -1.8629 -1.8629 -1.8525 -1.8525 -1.7904 -1.7904 0.1672 0.1672 0.1717 0.1717 0.2469 0.2469 0.2501 0.2501 0.9111 0.9111 0.9474 0.9474 0.9637 0.9637 0.9941 0.9941 5.8574 5.8574 5.8952 5.8952 5.9057 5.9057 5.9478 5.9478 6.1952 6.1952 6.2520 6.2520 6.3600 6.3600 6.4054 6.4054 7.2045 7.2045 7.2986 7.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.0000 0.1016 ( 19445 PWs) bands (ev): -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -48.8808 -48.8808 -20.9342 -20.9342 -20.9336 -20.9336 -20.9320 -20.9320 -20.9313 -20.9313 -20.7664 -20.7664 -20.7656 -20.7656 -20.7638 -20.7638 -20.7631 -20.7631 -20.7367 -20.7367 -20.7361 -20.7361 -20.7357 -20.7357 -20.7353 -20.7353 -15.3918 -15.3918 -15.3759 -15.3759 -15.3035 -15.3035 -15.2871 -15.2871 -11.7497 -11.7497 -11.7484 -11.7484 -11.5882 -11.5882 -11.5853 -11.5853 -4.8394 -4.8394 -4.8339 -4.8339 -4.7271 -4.7271 -4.7032 -4.7032 -2.5973 -2.5973 -2.4977 -2.4977 -2.1714 -2.1714 -2.1067 -2.1067 -2.0974 -2.0974 -2.0281 -2.0281 -2.0098 -2.0098 -1.9040 -1.9040 -1.8070 -1.8070 -1.7429 -1.7429 -1.6589 -1.6589 -1.5600 -1.5600 0.0423 0.0423 0.0841 0.0841 0.7179 0.7179 0.8091 0.8091 0.9653 0.9653 0.9809 0.9809 1.0648 1.0648 1.0813 1.0813 5.6920 5.6920 5.9635 5.9635 6.2291 6.2291 6.3030 6.3030 6.3913 6.3913 6.4327 6.4327 6.6656 6.6656 6.6861 6.6861 6.7771 6.7771 6.9205 6.9205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.1449 0.1016 ( 19500 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9341 -20.9341 -20.9336 -20.9336 -20.9322 -20.9322 -20.9315 -20.9315 -20.7663 -20.7663 -20.7656 -20.7656 -20.7640 -20.7640 -20.7634 -20.7634 -20.7367 -20.7367 -20.7362 -20.7362 -20.7359 -20.7359 -20.7354 -20.7354 -15.3845 -15.3845 -15.3713 -15.3713 -15.2982 -15.2982 -15.2847 -15.2847 -11.7524 -11.7524 -11.7493 -11.7493 -11.6227 -11.6227 -11.6187 -11.6187 -4.7294 -4.7294 -4.7237 -4.7237 -4.6622 -4.6622 -4.6387 -4.6387 -2.5243 -2.5243 -2.4869 -2.4869 -2.3221 -2.3221 -2.2841 -2.2841 -2.1310 -2.1310 -2.0453 -2.0453 -2.0316 -2.0316 -1.9933 -1.9933 -1.9355 -1.9355 -1.8844 -1.8844 -1.6550 -1.6550 -1.5519 -1.5519 0.3122 0.3122 0.3491 0.3491 0.8013 0.8013 0.8760 0.8760 0.9359 0.9359 0.9513 0.9513 1.0153 1.0153 1.0284 1.0284 5.8425 5.8425 5.8714 5.8714 6.1683 6.1683 6.2491 6.2491 6.3824 6.3824 6.4476 6.4476 6.5753 6.5753 6.6240 6.6240 6.7109 6.7109 6.8987 6.8987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2898 0.1016 ( 19511 PWs) bands (ev): -48.8809 -48.8809 -48.8809 -48.8809 -48.8808 -48.8808 -48.8808 -48.8808 -20.9338 -20.9338 -20.9335 -20.9335 -20.9323 -20.9323 -20.9320 -20.9320 -20.7659 -20.7659 -20.7656 -20.7656 -20.7642 -20.7642 -20.7639 -20.7639 -20.7365 -20.7365 -20.7363 -20.7363 -20.7359 -20.7359 -20.7357 -20.7357 -15.3708 -15.3708 -15.3656 -15.3656 -15.2878 -15.2878 -15.2824 -15.2824 -11.7417 -11.7417 -11.7369 -11.7369 -11.6923 -11.6923 -11.6871 -11.6871 -4.5400 -4.5400 -4.5374 -4.5374 -4.5182 -4.5182 -4.5103 -4.5103 -2.6928 -2.6928 -2.6102 -2.6102 -2.4686 -2.4686 -2.3994 -2.3994 -2.2863 -2.2863 -2.2428 -2.2428 -2.0760 -2.0760 -2.0444 -2.0444 -1.8686 -1.8686 -1.8514 -1.8514 -1.6804 -1.6804 -1.6162 -1.6162 0.7069 0.7069 0.7342 0.7342 0.8506 0.8506 0.8736 0.8736 0.8971 0.8971 0.9124 0.9124 0.9916 0.9916 1.0161 1.0161 5.7262 5.7262 5.7588 5.7588 5.9445 5.9445 6.0321 6.0321 6.4015 6.4015 6.4852 6.4852 6.5513 6.5513 6.6053 6.6053 6.7384 6.7384 6.8068 6.8068 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.0000 0.1016 ( 19480 PWs) bands (ev): -48.8808 -48.8808 -48.8808 -48.8808 -48.8807 -48.8807 -48.8807 -48.8807 -20.9347 -20.9347 -20.9343 -20.9343 -20.9333 -20.9333 -20.9325 -20.9325 -20.7664 -20.7664 -20.7655 -20.7655 -20.7644 -20.7644 -20.7639 -20.7639 -20.7395 -20.7395 -20.7389 -20.7389 -20.7386 -20.7386 -20.7383 -20.7383 -15.3610 -15.3610 -15.3500 -15.3500 -15.2995 -15.2995 -15.2885 -15.2885 -11.6994 -11.6994 -11.6983 -11.6983 -11.5854 -11.5854 -11.5833 -11.5833 -4.7524 -4.7524 -4.7429 -4.7429 -4.6825 -4.6825 -4.6701 -4.6701 -2.6857 -2.6857 -2.6211 -2.6211 -2.4199 -2.4199 -2.2584 -2.2584 -2.2034 -2.2034 -2.0441 -2.0441 -1.9945 -1.9945 -1.9647 -1.9647 -1.8312 -1.8312 -1.7894 -1.7894 -1.6590 -1.6590 -1.6337 -1.6337 0.2112 0.2112 0.2507 0.2507 0.6129 0.6129 0.6290 0.6290 0.6760 0.6760 0.6980 0.6980 0.8135 0.8135 0.8346 0.8346 5.5728 5.5728 5.7334 5.7334 5.9392 5.9392 5.9498 5.9498 6.4981 6.4981 6.5417 6.5417 6.8612 6.8612 6.8933 6.8933 6.9828 6.9828 6.9884 6.9884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.1449 0.1016 ( 19522 PWs) bands (ev): -48.8808 -48.8808 -48.8808 -48.8808 -48.8807 -48.8807 -48.8807 -48.8807 -20.9347 -20.9347 -20.9343 -20.9343 -20.9334 -20.9334 -20.9327 -20.9327 -20.7663 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-15.2881 -15.2881 -15.2845 -15.2845 -11.6997 -11.6997 -11.6963 -11.6963 -11.6646 -11.6646 -11.6610 -11.6610 -4.4906 -4.4906 -4.4878 -4.4878 -4.4741 -4.4741 -4.4713 -4.4713 -2.6089 -2.6089 -2.5614 -2.5614 -2.4620 -2.4620 -2.4356 -2.4356 -2.3881 -2.3881 -2.3742 -2.3742 -2.2420 -2.2420 -2.2032 -2.2032 -1.9640 -1.9640 -1.8882 -1.8882 -1.7194 -1.7194 -1.7122 -1.7122 0.4271 0.4271 0.4437 0.4437 0.4944 0.4944 0.5059 0.5059 0.8607 0.8607 0.8850 0.8850 0.9813 0.9813 0.9960 0.9960 5.8419 5.8419 5.8792 5.8792 5.9672 5.9672 6.0327 6.0327 6.2810 6.2810 6.3145 6.3145 6.4037 6.4037 6.4642 6.4642 6.9742 6.9742 7.0734 7.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.0000 0.1016 ( 19542 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9350 -20.9350 -20.9347 -20.9347 -20.9346 -20.9346 -20.9340 -20.9340 -20.7664 -20.7664 -20.7657 -20.7657 -20.7655 -20.7655 -20.7651 -20.7651 -20.7411 -20.7411 -20.7407 -20.7407 -20.7406 -20.7406 -20.7406 -20.7406 -15.3259 -15.3259 -15.3218 -15.3218 -15.3037 -15.3037 -15.3000 -15.3000 -11.6411 -11.6411 -11.6407 -11.6407 -11.5998 -11.5998 -11.5990 -11.5990 -4.6745 -4.6745 -4.6636 -4.6636 -4.6504 -4.6504 -4.6468 -4.6468 -2.7969 -2.7969 -2.6958 -2.6958 -2.6638 -2.6638 -2.5331 -2.5331 -2.0849 -2.0849 -1.9719 -1.9719 -1.9436 -1.9436 -1.8992 -1.8992 -1.8634 -1.8634 -1.8447 -1.8447 -1.8196 -1.8196 -1.7036 -1.7036 0.3611 0.3611 0.3790 0.3790 0.4202 0.4202 0.4359 0.4359 0.4955 0.4955 0.5951 0.5951 0.6599 0.6599 0.7152 0.7152 5.4286 5.4286 5.5278 5.5278 5.5494 5.5494 5.6066 5.6066 6.7489 6.7489 6.7874 6.7874 6.8659 6.8659 6.8683 6.8684 7.0443 7.0445 7.0650 7.0930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.1449 0.1016 ( 19533 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9351 -20.9351 -20.9348 -20.9348 -20.9345 -20.9345 -20.9340 -20.9340 -20.7664 -20.7664 -20.7658 -20.7658 -20.7654 -20.7654 -20.7649 -20.7649 -20.7411 -20.7411 -20.7408 -20.7408 -20.7406 -20.7406 -20.7405 -20.7405 -15.3227 -15.3227 -15.3193 -15.3193 -15.3010 -15.3010 -15.2979 -15.2979 -11.6497 -11.6497 -11.6488 -11.6488 -11.6164 -11.6164 -11.6154 -11.6154 -4.5952 -4.5952 -4.5842 -4.5842 -4.5802 -4.5802 -4.5758 -4.5758 -2.7140 -2.7140 -2.6236 -2.6236 -2.5920 -2.5920 -2.4815 -2.4815 -2.1929 -2.1929 -2.1673 -2.1673 -2.1164 -2.1164 -2.0980 -2.0980 -1.9972 -1.9972 -1.8333 -1.8333 -1.8197 -1.8197 -1.7053 -1.7053 0.3132 0.3132 0.3272 0.3272 0.3707 0.3707 0.3812 0.3812 0.6421 0.6421 0.7013 0.7013 0.7801 0.7801 0.8184 0.8184 5.6232 5.6232 5.6613 5.6613 5.7100 5.7100 5.7217 5.7217 6.4446 6.4446 6.5252 6.5252 6.5791 6.5791 6.6289 6.6289 7.2107 7.2107 7.2367 7.2367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286-0.2898 0.1016 ( 19531 PWs) bands (ev): -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -48.8807 -20.9351 -20.9351 -20.9349 -20.9349 -20.9342 -20.9342 -20.9340 -20.9340 -20.7664 -20.7664 -20.7661 -20.7661 -20.7651 -20.7651 -20.7648 -20.7648 -20.7410 -20.7410 -20.7409 -20.7409 -20.7405 -20.7405 -20.7404 -20.7404 -15.3170 -15.3170 -15.3157 -15.3157 -15.2963 -15.2963 -15.2950 -15.2950 -11.6596 -11.6596 -11.6583 -11.6583 -11.6468 -11.6468 -11.6455 -11.6455 -4.4514 -4.4514 -4.4485 -4.4485 -4.4417 -4.4417 -4.4380 -4.4380 -2.5680 -2.5680 -2.5456 -2.5456 -2.5370 -2.5370 -2.5057 -2.5057 -2.4500 -2.4500 -2.3842 -2.3842 -2.3468 -2.3468 -2.3076 -2.3076 -1.9582 -1.9582 -1.8629 -1.8629 -1.8525 -1.8525 -1.7904 -1.7904 0.1672 0.1672 0.1717 0.1717 0.2469 0.2469 0.2501 0.2501 0.9111 0.9111 0.9474 0.9474 0.9637 0.9637 0.9941 0.9941 5.8574 5.8574 5.8952 5.8952 5.9057 5.9057 5.9478 5.9478 6.1952 6.1952 6.2520 6.2520 6.3600 6.3600 6.4054 6.4054 7.2046 7.2046 7.2984 7.2984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8112 ev ! total energy = -604.89171683 Ry Harris-Foulkes estimate = -604.89171683 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -425.15604096 Ry hartree contribution = 241.65041377 Ry xc contribution = -120.42987988 Ry ewald contribution = -300.95620977 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaCSN.save init_run : 17.50s CPU 17.83s WALL ( 1 calls) electrons : 448.07s CPU 450.63s WALL ( 1 calls) Called by init_run: wfcinit : 16.95s CPU 17.14s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 394.85s CPU 397.05s WALL ( 10 calls) sum_band : 51.81s CPU 52.11s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 11 calls) v_h : 0.01s CPU 0.02s WALL ( 11 calls) v_xc : 0.17s CPU 0.17s WALL ( 11 calls) newd : 0.98s CPU 1.02s WALL ( 11 calls) mix_rho : 0.14s CPU 0.14s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.57s WALL ( 693 calls) cegterg : 388.85s CPU 390.88s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.13s CPU 2.14s WALL ( 330 calls) addusdens : 0.62s CPU 0.63s WALL ( 10 calls) Called by *egterg: h_psi : 263.89s CPU 265.60s WALL ( 1482 calls) s_psi : 10.04s CPU 10.13s WALL ( 1482 calls) g_psi : 0.20s CPU 0.24s WALL ( 1119 calls) cdiaghg : 95.23s CPU 95.53s WALL ( 1449 calls) cegterg:over : 15.11s CPU 15.08s WALL ( 1119 calls) cegterg:upda : 8.59s CPU 8.66s WALL ( 1119 calls) cegterg:last : 3.45s CPU 3.45s WALL ( 330 calls) cdiaghg:chol : 3.54s CPU 3.61s WALL ( 1449 calls) cdiaghg:inve : 2.58s CPU 2.65s WALL ( 1449 calls) cdiaghg:para : 8.92s CPU 8.78s WALL ( 2898 calls) Called by h_psi: h_psi:vloc : 242.32s CPU 244.05s WALL ( 1482 calls) h_psi:vnl : 21.17s CPU 21.17s WALL ( 1482 calls) add_vuspsi : 9.11s CPU 9.09s WALL ( 1482 calls) General routines calbec : 16.28s CPU 16.29s WALL ( 1812 calls) fft : 0.60s CPU 0.63s WALL ( 325 calls) ffts : 0.13s CPU 0.13s WALL ( 84 calls) fftw : 280.60s CPU 282.65s WALL ( 506912 calls) interpolate : 0.32s CPU 0.32s WALL ( 84 calls) Parallel routines fft_scatter : 232.38s CPU 234.41s WALL ( 507321 calls) PWSCF : 8m15.30s CPU 8m21.49s WALL This run was terminated on: 10:33:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=