Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10:21:55 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 23 6 2807 2074 296 Max 30 24 7 2820 2098 311 Sum 2095 1717 477 202455 150207 21949 bravais-lattice index = 14 lattice parameter (alat) = 7.6307 a.u. unit-cell volume = 2027.3872 (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)= 7.630714 celldm(2)= 1.387320 celldm(3)= 3.289004 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 1.387320 0.000000 ) a(3) = ( 0.000000 0.000000 3.289004 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.720814 -0.000000 ) b(3) = ( 0.000000 0.000000 0.304043 ) 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 ) ( -0.6936602 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6445022 ) 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 ) ( 0.6936602 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.6445022 ) 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 0.1013478), wk = 0.0190476 k( 3) = ( 0.0000000 0.1441628 -0.0000000), wk = 0.0190476 k( 4) = ( 0.0000000 0.1441628 0.1013478), wk = 0.0380952 k( 5) = ( 0.0000000 0.2883256 -0.0000000), wk = 0.0190476 k( 6) = ( 0.0000000 0.2883256 0.1013478), wk = 0.0380952 k( 7) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0190476 k( 8) = ( 0.1428571 -0.0000000 0.1013478), wk = 0.0190476 k( 9) = ( 0.1428571 0.1441628 -0.0000000), wk = 0.0380952 k( 10) = ( 0.1428571 0.1441628 0.1013478), wk = 0.0380952 k( 11) = ( 0.1428571 0.2883256 -0.0000000), wk = 0.0380952 k( 12) = ( 0.1428571 0.2883256 0.1013478), wk = 0.0380952 k( 13) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0190476 k( 14) = ( 0.2857143 -0.0000000 0.1013478), wk = 0.0190476 k( 15) = ( 0.2857143 0.1441628 -0.0000000), wk = 0.0380952 k( 16) = ( 0.2857143 0.1441628 0.1013478), wk = 0.0380952 k( 17) = ( 0.2857143 0.2883256 -0.0000000), wk = 0.0380952 k( 18) = ( 0.2857143 0.2883256 0.1013478), wk = 0.0380952 k( 19) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0190476 k( 20) = ( 0.4285714 -0.0000000 0.1013478), wk = 0.0190476 k( 21) = ( 0.4285714 0.1441628 -0.0000000), wk = 0.0380952 k( 22) = ( 0.4285714 0.1441628 0.1013478), wk = 0.0380952 k( 23) = ( 0.4285714 0.2883256 -0.0000000), wk = 0.0380952 k( 24) = ( 0.4285714 0.2883256 0.1013478), wk = 0.0380952 k( 25) = ( -0.1428571 0.0000000 0.1013478), wk = 0.0190476 k( 26) = ( -0.1428571 -0.1441628 0.1013478), wk = 0.0380952 k( 27) = ( -0.1428571 -0.2883256 0.1013478), wk = 0.0380952 k( 28) = ( -0.2857143 0.0000000 0.1013478), wk = 0.0190476 k( 29) = ( -0.2857143 -0.1441628 0.1013478), wk = 0.0380952 k( 30) = ( -0.2857143 -0.2883256 0.1013478), wk = 0.0380952 k( 31) = ( -0.4285714 0.0000000 0.1013478), wk = 0.0190476 k( 32) = ( -0.4285714 -0.1441628 0.1013478), wk = 0.0380952 k( 33) = ( -0.4285714 -0.2883256 0.1013478), 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: 202455 G-vectors FFT dimensions: ( 45, 64, 150) Smooth grid: 150207 G-vectors FFT dimensions: ( 40, 60, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 538, 116) NL pseudopotentials 1.25 Mb ( 269, 304) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2813) G-vector shells 0.01 Mb ( 1421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.81 Mb ( 538, 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 8.9 secs per-process dynamical memory: 77.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 28.9 secs total energy = -603.83843640 Ry Harris-Foulkes estimate = -605.67840322 Ry estimated scf accuracy < 2.46392818 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 4.6 total cpu time spent up to now is 53.0 secs total energy = -603.75641489 Ry Harris-Foulkes estimate = -606.32208911 Ry estimated scf accuracy < 6.27960576 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 3.2 total cpu time spent up to now is 73.9 secs total energy = -604.94329315 Ry Harris-Foulkes estimate = -605.05630967 Ry estimated scf accuracy < 0.27095512 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 2.3 total cpu time spent up to now is 91.9 secs total energy = -604.98935417 Ry Harris-Foulkes estimate = -605.00089090 Ry estimated scf accuracy < 0.02288520 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-05, avg # of iterations = 3.6 total cpu time spent up to now is 112.4 secs total energy = -604.99488834 Ry Harris-Foulkes estimate = -604.99661581 Ry estimated scf accuracy < 0.00421055 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-06, avg # of iterations = 3.5 total cpu time spent up to now is 132.1 secs total energy = -604.99574416 Ry Harris-Foulkes estimate = -604.99580351 Ry estimated scf accuracy < 0.00012662 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-07, avg # of iterations = 2.9 total cpu time spent up to now is 150.6 secs total energy = -604.99577664 Ry Harris-Foulkes estimate = -604.99577728 Ry estimated scf accuracy < 0.00000498 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 169.8 secs total energy = -604.99577869 Ry Harris-Foulkes estimate = -604.99577844 Ry estimated scf accuracy < 0.00000047 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 2.2 total cpu time spent up to now is 187.8 secs total energy = -604.99577880 Ry Harris-Foulkes estimate = -604.99577877 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 3.5 total cpu time spent up to now is 208.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18705 PWs) bands (ev): -48.4053 -48.4053 -48.4053 -48.4053 -48.4039 -48.4039 -48.4039 -48.4039 -20.4586 -20.4586 -20.4578 -20.4578 -20.4510 -20.4510 -20.4502 -20.4502 -20.2849 -20.2849 -20.2841 -20.2841 -20.2806 -20.2806 -20.2799 -20.2799 -20.2751 -20.2751 -20.2749 -20.2749 -20.2615 -20.2615 -20.2604 -20.2604 -15.6688 -15.6688 -15.6492 -15.6492 -15.5998 -15.5998 -15.5839 -15.5839 -11.7013 -11.7013 -11.6756 -11.6756 -11.5066 -11.5066 -11.4903 -11.4903 -4.5581 -4.5581 -4.5187 -4.5187 -4.3675 -4.3675 -4.3393 -4.3393 -2.8258 -2.8258 -2.5759 -2.5759 -2.3122 -2.3122 -2.1473 -2.1473 -2.1364 -2.1364 -2.1321 -2.1321 -2.0519 -2.0519 -2.0295 -2.0295 -1.9775 -1.9775 -1.8518 -1.8518 -1.8094 -1.8094 -1.7473 -1.7473 -0.0191 -0.0191 0.3916 0.3916 0.6577 0.6577 1.1314 1.1314 1.3320 1.3320 1.3654 1.3654 1.6211 1.6211 1.6683 1.6683 5.9797 5.9797 6.4534 6.4534 6.5838 6.5838 6.6752 6.6752 6.7390 6.7390 6.8934 6.8934 7.0881 7.0881 7.1232 7.1232 7.2090 7.2090 7.2472 7.2472 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 0.1013 ( 18726 PWs) bands (ev): -48.4053 -48.4053 -48.4053 -48.4053 -48.4039 -48.4039 -48.4039 -48.4039 -20.4584 -20.4584 -20.4581 -20.4581 -20.4508 -20.4508 -20.4504 -20.4504 -20.2848 -20.2848 -20.2844 -20.2844 -20.2804 -20.2804 -20.2801 -20.2801 -20.2750 -20.2750 -20.2750 -20.2750 -20.2613 -20.2613 -20.2607 -20.2607 -15.6647 -15.6647 -15.6551 -15.6551 -15.5948 -15.5948 -15.5871 -15.5871 -11.6952 -11.6952 -11.6825 -11.6825 -11.5021 -11.5021 -11.4940 -11.4940 -4.5473 -4.5473 -4.5273 -4.5273 -4.3625 -4.3625 -4.3481 -4.3481 -2.7693 -2.7693 -2.6392 -2.6392 -2.3435 -2.3435 -2.2496 -2.2496 -2.1291 -2.1291 -2.0799 -2.0799 -1.9872 -1.9872 -1.9435 -1.9435 -1.9231 -1.9231 -1.8733 -1.8733 -1.8441 -1.8441 -1.8123 -1.8123 0.0441 0.0441 0.2208 0.2208 0.8435 0.8435 1.0517 1.0517 1.3392 1.3392 1.3558 1.3558 1.6340 1.6340 1.6575 1.6575 6.0832 6.0832 6.3554 6.3554 6.5660 6.5660 6.7384 6.7384 6.7690 6.7690 6.8410 6.8410 6.9820 6.9820 6.9982 6.9982 7.1372 7.1372 7.2023 7.2023 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 0.1442-0.0000 ( 18697 PWs) bands (ev): -48.4053 -48.4053 -48.4052 -48.4052 -48.4039 -48.4039 -48.4039 -48.4039 -20.4586 -20.4586 -20.4580 -20.4580 -20.4510 -20.4510 -20.4504 -20.4504 -20.2850 -20.2850 -20.2843 -20.2843 -20.2807 -20.2807 -20.2801 -20.2801 -20.2751 -20.2751 -20.2749 -20.2749 -20.2614 -20.2614 -20.2605 -20.2605 -15.6583 -15.6583 -15.6421 -15.6421 -15.6005 -15.6005 -15.5880 -15.5880 -11.6942 -11.6942 -11.6655 -11.6655 -11.5379 -11.5379 -11.5157 -11.5157 -4.5076 -4.5076 -4.4390 -4.4390 -4.3511 -4.3511 -4.3093 -4.3093 -2.7497 -2.7497 -2.7174 -2.7174 -2.4446 -2.4446 -2.4342 -2.4342 -2.1194 -2.1194 -2.0234 -2.0234 -2.0111 -2.0111 -2.0008 -2.0008 -1.9737 -1.9737 -1.9107 -1.9107 -1.8732 -1.8732 -1.8091 -1.8091 0.2633 0.2633 0.6308 0.6308 0.7838 0.7838 1.2012 1.2012 1.3120 1.3120 1.4068 1.4068 1.5436 1.5436 1.6473 1.6473 6.2244 6.2244 6.2817 6.2817 6.3841 6.3841 6.4752 6.4752 6.8136 6.8136 6.9044 6.9044 6.9588 6.9588 7.0290 7.0290 7.1191 7.1191 7.2066 7.2066 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 0.1442 0.1013 ( 18733 PWs) bands (ev): -48.4053 -48.4053 -48.4053 -48.4053 -48.4039 -48.4039 -48.4039 -48.4039 -20.4584 -20.4584 -20.4582 -20.4582 -20.4509 -20.4509 -20.4506 -20.4506 -20.2849 -20.2849 -20.2846 -20.2846 -20.2806 -20.2806 -20.2803 -20.2803 -20.2750 -20.2750 -20.2750 -20.2750 -20.2612 -20.2612 -20.2607 -20.2607 -15.6548 -15.6548 -15.6469 -15.6469 -15.5966 -15.5966 -15.5905 -15.5905 -11.6877 -11.6877 -11.6735 -11.6735 -11.5315 -11.5315 -11.5205 -11.5205 -4.4958 -4.4958 -4.4637 -4.4637 -4.3323 -4.3323 -4.3133 -4.3133 -2.7772 -2.7772 -2.7427 -2.7427 -2.4197 -2.4197 -2.3202 -2.3202 -2.1356 -2.1356 -2.1040 -2.1040 -2.0630 -2.0630 -2.0309 -2.0309 -1.9336 -1.9336 -1.8899 -1.8899 -1.8521 -1.8521 -1.8003 -1.8003 0.3178 0.3178 0.4696 0.4696 0.9572 0.9572 1.1340 1.1340 1.3291 1.3291 1.3734 1.3734 1.5791 1.5791 1.6278 1.6278 6.2233 6.2233 6.2574 6.2574 6.4774 6.4774 6.5355 6.5355 6.7896 6.7896 6.8307 6.8307 6.8741 6.8741 6.9280 6.9280 7.1568 7.1569 7.2270 7.2271 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 0.2883-0.0000 ( 18758 PWs) bands (ev): -48.4053 -48.4053 -48.4053 -48.4053 -48.4039 -48.4039 -48.4039 -48.4039 -20.4585 -20.4585 -20.4583 -20.4583 -20.4511 -20.4511 -20.4508 -20.4508 -20.2850 -20.2850 -20.2848 -20.2848 -20.2809 -20.2809 -20.2807 -20.2807 -20.2750 -20.2750 -20.2750 -20.2750 -20.2611 -20.2611 -20.2608 -20.2608 -15.6351 -15.6351 -15.6282 -15.6282 -15.6043 -15.6043 -15.6002 -15.6002 -11.6643 -11.6643 -11.6322 -11.6322 -11.6052 -11.6052 -11.5752 -11.5752 -4.3897 -4.3897 -4.3093 -4.3093 -4.2949 -4.2949 -4.2895 -4.2895 -2.9567 -2.9567 -2.8354 -2.8354 -2.5345 -2.5345 -2.4773 -2.4773 -2.2015 -2.2015 -2.0534 -2.0534 -2.0446 -2.0446 -2.0138 -2.0138 -1.9678 -1.9678 -1.9309 -1.9309 -1.8904 -1.8904 -1.8730 -1.8730 0.7531 0.7531 0.9401 0.9401 1.0585 1.0585 1.2619 1.2619 1.3280 1.3280 1.4144 1.4144 1.4775 1.4775 1.5673 1.5673 5.8918 5.8918 5.9747 5.9747 6.2216 6.2216 6.4192 6.4192 6.7903 6.7903 6.9194 6.9194 6.9291 6.9291 7.0120 7.0120 7.1881 7.1885 7.2401 7.2872 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 0.2883 0.1013 ( 18784 PWs) bands (ev): -48.4053 -48.4053 -48.4053 -48.4053 -48.4040 -48.4040 -48.4039 -48.4039 -20.4585 -20.4585 -20.4583 -20.4583 -20.4511 -20.4511 -20.4509 -20.4509 -20.2850 -20.2850 -20.2849 -20.2849 -20.2809 -20.2809 -20.2807 -20.2807 -20.2751 -20.2751 -20.2750 -20.2750 -20.2610 -20.2610 -20.2609 -20.2609 -15.6336 -15.6336 -15.6301 -15.6301 -15.6031 -15.6031 -15.6011 -15.6011 -11.6586 -11.6586 -11.6440 -11.6440 -11.5939 -11.5939 -11.5804 -11.5804 -4.3764 -4.3764 -4.3406 -4.3406 -4.2886 -4.2886 -4.2787 -4.2787 -2.9256 -2.9256 -2.8502 -2.8502 -2.5774 -2.5774 -2.4845 -2.4845 -2.1556 -2.1556 -2.0458 -2.0458 -2.0292 -2.0292 -2.0143 -2.0143 -1.9550 -1.9550 -1.9419 -1.9419 -1.9298 -1.9298 -1.8694 -1.8694 0.7850 0.7850 0.8674 0.8674 1.1349 1.1349 1.2255 1.2255 1.3426 1.3426 1.3809 1.3809 1.5118 1.5118 1.5518 1.5518 5.9238 5.9238 5.9703 5.9703 6.2464 6.2464 6.3478 6.3478 6.8458 6.8458 6.9217 6.9217 6.9270 6.9270 6.9828 6.9828 7.2032 7.2049 7.2072 7.2073 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 ( 18746 PWs) bands (ev): -48.4052 -48.4052 -48.4052 -48.4052 -48.4040 -48.4040 -48.4040 -48.4040 -20.4588 -20.4588 -20.4581 -20.4581 -20.4519 -20.4519 -20.4511 -20.4511 -20.2857 -20.2857 -20.2853 -20.2853 -20.2809 -20.2809 -20.2802 -20.2802 -20.2755 -20.2755 -20.2749 -20.2749 -20.2627 -20.2627 -20.2618 -20.2618 -15.6580 -15.6580 -15.6403 -15.6403 -15.5957 -15.5957 -15.5816 -15.5816 -11.6781 -11.6781 -11.6547 -11.6547 -11.5012 -11.5012 -11.4869 -11.4869 -4.5259 -4.5259 -4.4766 -4.4766 -4.3483 -4.3483 -4.3191 -4.3191 -2.7728 -2.7728 -2.6076 -2.6076 -2.3428 -2.3428 -2.2934 -2.2934 -2.2526 -2.2526 -2.1271 -2.1271 -2.0560 -2.0560 -1.9871 -1.9871 -1.9782 -1.9782 -1.9664 -1.9664 -1.8314 -1.8314 -1.7886 -1.7886 0.0527 0.0527 0.4445 0.4445 0.6851 0.6851 1.0762 1.0762 1.1573 1.1573 1.1901 1.1901 1.4353 1.4353 1.4548 1.4548 6.1825 6.1825 6.5200 6.5200 6.5468 6.5468 6.6419 6.6419 6.6641 6.6641 6.8067 6.8067 6.8600 6.8600 6.9912 6.9912 7.3279 7.3279 7.3953 7.3954 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 0.1013 ( 18752 PWs) bands (ev): -48.4052 -48.4052 -48.4052 -48.4052 -48.4040 -48.4040 -48.4040 -48.4040 -20.4586 -20.4586 -20.4583 -20.4583 -20.4517 -20.4517 -20.4513 -20.4513 -20.2858 -20.2858 -20.2852 -20.2852 -20.2809 -20.2809 -20.2802 -20.2802 -20.2753 -20.2753 -20.2751 -20.2751 -20.2624 -20.2624 -20.2620 -20.2620 -15.6543 -15.6543 -15.6456 -15.6456 -15.5913 -15.5913 -15.5844 -15.5844 -11.6726 -11.6726 -11.6609 -11.6609 -11.4973 -11.4973 -11.4901 -11.4901 -4.5144 -4.5144 -4.4900 -4.4900 -4.3401 -4.3401 -4.3257 -4.3257 -2.7427 -2.7427 -2.6637 -2.6637 -2.3332 -2.3332 -2.2353 -2.2353 -2.2171 -2.2171 -2.1938 -2.1938 -2.0923 -2.0923 -2.0267 -2.0267 -1.9546 -1.9546 -1.8797 -1.8797 -1.8582 -1.8582 -1.8062 -1.8062 0.1155 0.1155 0.2855 0.2855 0.8433 0.8433 1.0098 1.0098 1.1725 1.1725 1.1943 1.1943 1.4311 1.4311 1.4433 1.4433 6.2592 6.2592 6.4242 6.4242 6.6161 6.6161 6.6419 6.6419 6.6654 6.6654 6.7935 6.7935 6.8990 6.8990 6.9585 6.9585 7.1693 7.1693 7.1915 7.1915 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 0.1442-0.0000 ( 18757 PWs) bands (ev): -48.4052 -48.4052 -48.4051 -48.4051 -48.4040 -48.4040 -48.4040 -48.4040 -20.4588 -20.4588 -20.4583 -20.4583 -20.4519 -20.4519 -20.4513 -20.4513 -20.2858 -20.2858 -20.2855 -20.2855 -20.2809 -20.2809 -20.2804 -20.2804 -20.2754 -20.2754 -20.2750 -20.2750 -20.2626 -20.2626 -20.2619 -20.2619 -15.6486 -15.6486 -15.6339 -15.6339 -15.5964 -15.5964 -15.5854 -15.5854 -11.6716 -11.6716 -11.6456 -11.6456 -11.5297 -11.5297 -11.5098 -11.5098 -4.4774 -4.4774 -4.4036 -4.4036 -4.3280 -4.3280 -4.2888 -4.2888 -2.7350 -2.7350 -2.6771 -2.6771 -2.4447 -2.4447 -2.4381 -2.4381 -2.2124 -2.2124 -2.1689 -2.1689 -2.1121 -2.1121 -2.0447 -2.0447 -1.9471 -1.9471 -1.9437 -1.9437 -1.8836 -1.8836 -1.8436 -1.8436 0.3110 0.3110 0.6619 0.6619 0.8009 0.8009 1.1225 1.1225 1.1326 1.1326 1.2383 1.2383 1.3757 1.3757 1.4387 1.4387 6.3322 6.3322 6.3465 6.3465 6.4513 6.4513 6.5053 6.5053 6.7061 6.7061 6.7253 6.7253 6.9025 6.9025 6.9513 6.9513 7.1319 7.1319 7.3030 7.3031 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 0.1442 0.1013 ( 18756 PWs) bands (ev): -48.4052 -48.4052 -48.4052 -48.4052 -48.4040 -48.4040 -48.4040 -48.4040 -20.4587 -20.4587 -20.4584 -20.4584 -20.4517 -20.4517 -20.4514 -20.4514 -20.2858 -20.2858 -20.2854 -20.2854 -20.2809 -20.2809 -20.2804 -20.2804 -20.2753 -20.2753 -20.2751 -20.2751 -20.2624 -20.2624 -20.2620 -20.2620 -15.6455 -15.6455 -15.6383 -15.6383 -15.5930 -15.5930 -15.5876 -15.5876 -11.6658 -11.6658 -11.6529 -11.6529 -11.5240 -11.5240 -11.5142 -11.5142 -4.4642 -4.4642 -4.4299 -4.4299 -4.3098 -4.3098 -4.2927 -4.2927 -2.7436 -2.7436 -2.7126 -2.7126 -2.4250 -2.4250 -2.3543 -2.3543 -2.2330 -2.2330 -2.1852 -2.1852 -2.1031 -2.1031 -2.0578 -2.0578 -2.0178 -2.0178 -1.9391 -1.9391 -1.8516 -1.8516 -1.8295 -1.8295 0.3647 0.3647 0.5113 0.5113 0.9428 0.9428 1.0651 1.0651 1.1734 1.1734 1.2260 1.2260 1.3816 1.3816 1.4166 1.4166 6.3194 6.3194 6.3248 6.3248 6.5271 6.5271 6.5498 6.5498 6.7026 6.7026 6.7242 6.7242 6.8727 6.8727 6.8988 6.8988 7.1181 7.1181 7.1959 7.1959 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 0.2883-0.0000 ( 18772 PWs) bands (ev): -48.4052 -48.4052 -48.4052 -48.4052 -48.4040 -48.4040 -48.4040 -48.4040 -20.4587 -20.4587 -20.4585 -20.4585 -20.4519 -20.4519 -20.4516 -20.4516 -20.2859 -20.2859 -20.2857 -20.2857 -20.2810 -20.2810 -20.2808 -20.2808 -20.2753 -20.2753 -20.2750 -20.2750 -20.2624 -20.2624 -20.2620 -20.2620 -15.6280 -15.6280 -15.6217 -15.6217 -15.6000 -15.6000 -15.5965 -15.5965 -11.6445 -11.6445 -11.6155 -11.6155 -11.5909 -11.5909 -11.5638 -11.5638 -4.3617 -4.3617 -4.2847 -4.2847 -4.2711 -4.2711 -4.2663 -4.2663 -2.9106 -2.9106 -2.7928 -2.7928 -2.5414 -2.5414 -2.4791 -2.4791 -2.2406 -2.2406 -2.1519 -2.1519 -2.0965 -2.0965 -2.0923 -2.0923 -2.0061 -2.0061 -1.9993 -1.9993 -1.9202 -1.9202 -1.8968 -1.8968 0.7379 0.7379 0.9114 0.9114 1.0203 1.0203 1.1504 1.1504 1.1675 1.1675 1.2474 1.2474 1.3368 1.3368 1.4320 1.4320 5.9686 5.9686 6.0360 6.0360 6.2705 6.2705 6.4432 6.4432 6.7402 6.7402 6.7857 6.7857 6.9610 6.9610 6.9705 6.9705 7.1825 7.1825 7.3441 7.3442 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 0.2883 0.1013 ( 18773 PWs) bands (ev): -48.4052 -48.4052 -48.4052 -48.4052 -48.4040 -48.4040 -48.4040 -48.4040 -20.4587 -20.4587 -20.4585 -20.4585 -20.4518 -20.4518 -20.4517 -20.4517 -20.2859 -20.2859 -20.2857 -20.2857 -20.2810 -20.2810 -20.2808 -20.2808 -20.2753 -20.2753 -20.2751 -20.2751 -20.2623 -20.2623 -20.2621 -20.2621 -15.6265 -15.6265 -15.6234 -15.6234 -15.5990 -15.5990 -15.5972 -15.5972 -11.6394 -11.6394 -11.6262 -11.6262 -11.5807 -11.5807 -11.5685 -11.5685 -4.3480 -4.3480 -4.3133 -4.3133 -4.2656 -4.2656 -4.2579 -4.2579 -2.8787 -2.8787 -2.8094 -2.8094 -2.5669 -2.5669 -2.4953 -2.4953 -2.2182 -2.2182 -2.1477 -2.1477 -2.1106 -2.1106 -2.0586 -2.0586 -2.0223 -2.0223 -1.9678 -1.9678 -1.9490 -1.9490 -1.9018 -1.9018 0.7717 0.7717 0.8552 0.8552 1.0339 1.0339 1.0860 1.0860 1.2451 1.2451 1.2813 1.2813 1.3341 1.3341 1.3959 1.3959 5.9995 5.9995 6.0386 6.0386 6.2908 6.2908 6.3804 6.3804 6.7459 6.7459 6.7693 6.7693 6.9495 6.9495 7.0005 7.0005 7.1984 7.1984 7.2942 7.2943 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 ( 18812 PWs) bands (ev): -48.4049 -48.4049 -48.4049 -48.4049 -48.4041 -48.4041 -48.4041 -48.4041 -20.4590 -20.4590 -20.4587 -20.4587 -20.4541 -20.4541 -20.4535 -20.4535 -20.2875 -20.2875 -20.2872 -20.2872 -20.2829 -20.2829 -20.2825 -20.2825 -20.2745 -20.2745 -20.2736 -20.2736 -20.2652 -20.2652 -20.2649 -20.2649 -15.6314 -15.6314 -15.6188 -15.6188 -15.5878 -15.5878 -15.5786 -15.5786 -11.6192 -11.6192 -11.6020 -11.6020 -11.4940 -11.4940 -11.4850 -11.4850 -4.4443 -4.4443 -4.3757 -4.3757 -4.3034 -4.3034 -4.2835 -4.2835 -2.7712 -2.7712 -2.6282 -2.6282 -2.5800 -2.5800 -2.4593 -2.4593 -2.2960 -2.2960 -2.2241 -2.2241 -2.1101 -2.1101 -2.0686 -2.0686 -1.9639 -1.9639 -1.9613 -1.9613 -1.9191 -1.9191 -1.8942 -1.8942 0.2284 0.2284 0.5668 0.5668 0.7327 0.7327 0.8266 0.8266 0.8314 0.8314 0.8810 0.8810 1.0289 1.0289 1.1682 1.1682 6.1603 6.1603 6.1999 6.1999 6.2382 6.2382 6.4911 6.4911 6.7317 6.7317 6.7469 6.7469 6.8782 6.8782 6.9457 6.9457 7.4707 7.4707 7.4872 7.4873 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 0.1013 ( 18779 PWs) bands (ev): -48.4049 -48.4049 -48.4049 -48.4049 -48.4041 -48.4041 -48.4041 -48.4041 -20.4589 -20.4589 -20.4587 -20.4587 -20.4539 -20.4539 -20.4536 -20.4536 -20.2875 -20.2875 -20.2872 -20.2872 -20.2829 -20.2829 -20.2824 -20.2824 -20.2743 -20.2743 -20.2738 -20.2738 -20.2651 -20.2651 -20.2650 -20.2650 -15.6287 -15.6287 -15.6225 -15.6225 -15.5849 -15.5849 -15.5805 -15.5805 -11.6151 -11.6151 -11.6066 -11.6066 -11.4915 -11.4915 -11.4870 -11.4870 -4.4317 -4.4317 -4.3995 -4.3995 -4.2913 -4.2913 -4.2834 -4.2834 -2.7731 -2.7731 -2.7138 -2.7138 -2.4953 -2.4953 -2.3794 -2.3794 -2.2703 -2.2703 -2.2572 -2.2572 -2.1921 -2.1921 -2.1071 -2.1071 -1.9930 -1.9930 -1.9300 -1.9300 -1.8867 -1.8867 -1.8790 -1.8790 0.2879 0.2879 0.4413 0.4413 0.7451 0.7451 0.7895 0.7895 0.9208 0.9208 0.9375 0.9375 1.0230 1.0230 1.1187 1.1187 6.1466 6.1466 6.1732 6.1732 6.3313 6.3313 6.4574 6.4574 6.7061 6.7061 6.7251 6.7251 6.9409 6.9409 6.9611 6.9611 7.3877 7.3877 7.4186 7.4186 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 0.1442-0.0000 ( 18785 PWs) bands (ev): -48.4049 -48.4049 -48.4049 -48.4049 -48.4041 -48.4041 -48.4041 -48.4041 -20.4590 -20.4590 -20.4587 -20.4587 -20.4540 -20.4540 -20.4536 -20.4536 -20.2875 -20.2875 -20.2873 -20.2873 -20.2828 -20.2828 -20.2825 -20.2825 -20.2744 -20.2744 -20.2737 -20.2737 -20.2652 -20.2652 -20.2649 -20.2649 -15.6250 -15.6250 -15.6145 -15.6145 -15.5884 -15.5884 -15.5813 -15.5813 -11.6152 -11.6152 -11.5965 -11.5965 -11.5148 -11.5148 -11.5015 -11.5015 -4.4007 -4.4007 -4.3200 -4.3200 -4.2750 -4.2750 -4.2514 -4.2514 -2.7575 -2.7575 -2.6006 -2.6006 -2.5164 -2.5164 -2.4971 -2.4971 -2.3248 -2.3248 -2.2928 -2.2928 -2.2679 -2.2679 -2.1922 -2.1922 -1.9887 -1.9887 -1.9663 -1.9663 -1.9433 -1.9433 -1.9230 -1.9230 0.3885 0.3885 0.6891 0.6891 0.7172 0.7172 0.7988 0.7988 0.9248 0.9248 0.9718 0.9718 1.0037 1.0037 1.2401 1.2401 6.1721 6.1721 6.2430 6.2430 6.3753 6.3753 6.4705 6.4705 6.5801 6.5801 6.6411 6.6411 6.7490 6.7490 6.8398 6.8398 7.4344 7.4344 7.5803 7.5803 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 0.1442 0.1013 ( 18770 PWs) bands (ev): -48.4049 -48.4049 -48.4049 -48.4049 -48.4041 -48.4041 -48.4041 -48.4041 -20.4589 -20.4589 -20.4587 -20.4587 -20.4539 -20.4539 -20.4536 -20.4536 -20.2875 -20.2875 -20.2872 -20.2872 -20.2829 -20.2829 -20.2824 -20.2824 -20.2742 -20.2742 -20.2738 -20.2738 -20.2651 -20.2651 -20.2649 -20.2649 -15.6227 -15.6227 -15.6176 -15.6176 -15.5861 -15.5861 -15.5827 -15.5827 -11.6109 -11.6109 -11.6017 -11.6017 -11.5110 -11.5110 -11.5044 -11.5044 -4.3854 -4.3854 -4.3480 -4.3480 -4.2616 -4.2616 -4.2525 -4.2525 -2.7281 -2.7281 -2.6468 -2.6468 -2.5089 -2.5089 -2.4489 -2.4489 -2.4026 -2.4026 -2.3505 -2.3505 -2.1934 -2.1934 -2.0950 -2.0950 -2.0596 -2.0596 -1.9973 -1.9973 -1.9288 -1.9288 -1.9107 -1.9107 0.4386 0.4386 0.5707 0.5707 0.7481 0.7481 0.7832 0.7832 0.9616 0.9616 0.9751 0.9751 1.0657 1.0657 1.1910 1.1910 6.2044 6.2044 6.2898 6.2898 6.3187 6.3187 6.4452 6.4452 6.5876 6.5876 6.6204 6.6204 6.7773 6.7773 6.8278 6.8278 7.4501 7.4501 7.5156 7.5156 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 0.2883-0.0000 ( 18793 PWs) bands (ev): -48.4049 -48.4049 -48.4049 -48.4049 -48.4041 -48.4041 -48.4041 -48.4041 -20.4589 -20.4589 -20.4587 -20.4587 -20.4540 -20.4540 -20.4537 -20.4537 -20.2875 -20.2875 -20.2874 -20.2874 -20.2828 -20.2828 -20.2826 -20.2826 -20.2743 -20.2743 -20.2739 -20.2739 -20.2652 -20.2652 -20.2649 -20.2649 -15.6108 -15.6108 -15.6062 -15.6062 -15.5911 -15.5911 -15.5890 -15.5890 -11.5970 -11.5970 -11.5766 -11.5766 -11.5591 -11.5591 -11.5403 -11.5403 -4.2940 -4.2940 -4.2298 -4.2298 -4.2174 -4.2174 -4.2156 -4.2156 -2.7925 -2.7925 -2.6791 -2.6791 -2.6030 -2.6030 -2.5382 -2.5382 -2.3855 -2.3855 -2.3323 -2.3323 -2.2120 -2.2120 -2.1887 -2.1887 -2.0850 -2.0850 -2.0436 -2.0436 -2.0197 -2.0197 -1.9903 -1.9903 0.5459 0.5459 0.6167 0.6167 0.7237 0.7237 0.8257 0.8257 1.0355 1.0355 1.1069 1.1069 1.2559 1.2559 1.3563 1.3563 6.1262 6.1262 6.1498 6.1498 6.3361 6.3361 6.4543 6.4543 6.5199 6.5199 6.5295 6.5295 6.6372 6.6372 6.6802 6.6802 7.6838 7.6838 7.7247 7.7248 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 0.2883 0.1013 ( 18796 PWs) bands (ev): -48.4049 -48.4049 -48.4049 -48.4049 -48.4041 -48.4041 -48.4041 -48.4041 -20.4589 -20.4589 -20.4588 -20.4588 -20.4540 -20.4540 -20.4538 -20.4538 -20.2875 -20.2875 -20.2874 -20.2874 -20.2828 -20.2828 -20.2826 -20.2826 -20.2742 -20.2742 -20.2740 -20.2740 -20.2651 -20.2651 -20.2649 -20.2649 -15.6098 -15.6098 -15.6075 -15.6075 -15.5905 -15.5905 -15.5894 -15.5894 -11.5933 -11.5933 -11.5840 -11.5840 -11.5521 -11.5521 -11.5436 -11.5436 -4.2803 -4.2803 -4.2496 -4.2496 -4.2164 -4.2164 -4.2115 -4.2115 -2.7641 -2.7641 -2.7100 -2.7100 -2.5799 -2.5799 -2.5537 -2.5537 -2.3976 -2.3976 -2.3236 -2.3236 -2.2538 -2.2538 -2.1490 -2.1490 -2.0867 -2.0867 -2.0301 -2.0301 -2.0165 -2.0165 -2.0032 -2.0032 0.5788 0.5788 0.6468 0.6468 0.6726 0.6726 0.7511 0.7511 1.1012 1.1012 1.1496 1.1496 1.2495 1.2495 1.3164 1.3164 6.1518 6.1518 6.1692 6.1692 6.3427 6.3427 6.4119 6.4119 6.5065 6.5065 6.5237 6.5237 6.6428 6.6428 6.6703 6.6703 7.6754 7.6754 7.7017 7.7017 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 ( 18824 PWs) bands (ev): -48.4045 -48.4045 -48.4045 -48.4045 -48.4043 -48.4043 -48.4043 -48.4043 -20.4585 -20.4585 -20.4584 -20.4584 -20.4567 -20.4567 -20.4563 -20.4563 -20.2881 -20.2881 -20.2878 -20.2878 -20.2861 -20.2861 -20.2859 -20.2859 -20.2717 -20.2717 -20.2710 -20.2710 -20.2683 -20.2683 -20.2680 -20.2680 -15.6026 -15.6026 -15.5970 -15.5970 -15.5859 -15.5859 -15.5838 -15.5838 -11.5515 -11.5515 -11.5431 -11.5431 -11.5040 -11.5040 -11.5031 -11.5031 -4.3502 -4.3502 -4.2873 -4.2873 -4.2848 -4.2848 -4.2667 -4.2667 -2.9013 -2.9013 -2.8278 -2.8278 -2.5731 -2.5731 -2.5249 -2.5249 -2.3362 -2.3362 -2.1634 -2.1634 -2.1240 -2.1240 -2.0987 -2.0987 -2.0846 -2.0846 -2.0195 -2.0195 -1.9451 -1.9451 -1.9408 -1.9408 0.3796 0.3796 0.5272 0.5272 0.5865 0.5865 0.6489 0.6489 0.7355 0.7355 0.7950 0.7950 0.8018 0.8018 0.9683 0.9683 5.9270 5.9270 5.9436 5.9436 6.0310 6.0310 6.1401 6.1401 6.7466 6.7466 6.8171 6.8171 6.9543 6.9543 7.0740 7.0740 7.4538 7.4538 7.4908 7.4908 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 0.1013 ( 18796 PWs) bands (ev): -48.4045 -48.4045 -48.4045 -48.4045 -48.4043 -48.4043 -48.4043 -48.4043 -20.4584 -20.4584 -20.4583 -20.4583 -20.4566 -20.4566 -20.4564 -20.4564 -20.2879 -20.2879 -20.2878 -20.2878 -20.2861 -20.2861 -20.2859 -20.2859 -20.2715 -20.2715 -20.2711 -20.2711 -20.2682 -20.2682 -20.2681 -20.2681 -15.6013 -15.6013 -15.5986 -15.5986 -15.5851 -15.5851 -15.5841 -15.5841 -11.5495 -11.5495 -11.5453 -11.5453 -11.5036 -11.5036 -11.5032 -11.5032 -4.3380 -4.3380 -4.3079 -4.3079 -4.2786 -4.2786 -4.2662 -4.2662 -2.8557 -2.8557 -2.7558 -2.7558 -2.7168 -2.7168 -2.6017 -2.6017 -2.2114 -2.2114 -2.1540 -2.1540 -2.1298 -2.1298 -2.0583 -2.0583 -2.0417 -2.0417 -2.0389 -2.0389 -2.0258 -2.0258 -1.9472 -1.9472 0.4226 0.4226 0.5355 0.5355 0.5436 0.5436 0.5764 0.5764 0.7742 0.7742 0.7898 0.7898 0.8592 0.8592 0.9404 0.9404 5.9389 5.9389 5.9955 5.9955 6.0031 6.0031 6.0968 6.0968 6.7897 6.7897 6.8961 6.8961 6.8978 6.8978 7.0255 7.0255 7.4632 7.4632 7.5525 7.5531 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 0.1442-0.0000 ( 18819 PWs) bands (ev): -48.4046 -48.4046 -48.4045 -48.4045 -48.4043 -48.4043 -48.4043 -48.4043 -20.4585 -20.4585 -20.4583 -20.4583 -20.4566 -20.4566 -20.4564 -20.4564 -20.2880 -20.2880 -20.2878 -20.2878 -20.2860 -20.2860 -20.2858 -20.2858 -20.2716 -20.2716 -20.2710 -20.2710 -20.2683 -20.2683 -20.2680 -20.2680 -15.5998 -15.5998 -15.5951 -15.5951 -15.5857 -15.5857 -15.5842 -15.5842 -11.5527 -11.5527 -11.5441 -11.5441 -11.5153 -11.5153 -11.5109 -11.5109 -4.3120 -4.3120 -4.2558 -4.2558 -4.2423 -4.2423 -4.2332 -4.2332 -2.8172 -2.8172 -2.7456 -2.7456 -2.6084 -2.6084 -2.5574 -2.5574 -2.3012 -2.3012 -2.2496 -2.2496 -2.2477 -2.2477 -2.1883 -2.1883 -2.1182 -2.1182 -2.0763 -2.0763 -1.9951 -1.9951 -1.9865 -1.9865 0.3575 0.3575 0.4296 0.4296 0.5519 0.5519 0.6286 0.6286 0.8263 0.8263 0.9129 0.9129 1.0067 1.0067 1.1128 1.1128 5.9924 5.9924 6.0213 6.0213 6.1806 6.1806 6.2117 6.2117 6.5965 6.5965 6.6723 6.6723 6.7834 6.7834 6.8636 6.8636 7.5378 7.5378 7.5912 7.5912 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 0.1442 0.1013 ( 18795 PWs) bands (ev): -48.4045 -48.4045 -48.4045 -48.4045 -48.4043 -48.4043 -48.4043 -48.4043 -20.4584 -20.4584 -20.4583 -20.4583 -20.4566 -20.4566 -20.4564 -20.4564 -20.2879 -20.2879 -20.2878 -20.2878 -20.2860 -20.2860 -20.2858 -20.2858 -20.2715 -20.2715 -20.2711 -20.2711 -20.2682 -20.2682 -20.2681 -20.2681 -15.5987 -15.5987 -15.5964 -15.5964 -15.5852 -15.5852 -15.5845 -15.5845 -11.5507 -11.5507 -11.5464 -11.5464 -11.5140 -11.5140 -11.5118 -11.5118 -4.2982 -4.2982 -4.2671 -4.2671 -4.2458 -4.2458 -4.2339 -4.2339 -2.7749 -2.7749 -2.7020 -2.7020 -2.6718 -2.6718 -2.6040 -2.6040 -2.3259 -2.3259 -2.2969 -2.2969 -2.1723 -2.1723 -2.1403 -2.1403 -2.1198 -2.1198 -2.0462 -2.0462 -2.0362 -2.0362 -1.9986 -1.9986 0.3962 0.3962 0.4633 0.4633 0.4944 0.4944 0.5579 0.5579 0.8851 0.8851 0.9452 0.9452 1.0043 1.0043 1.0780 1.0780 6.0316 6.0316 6.0685 6.0685 6.1312 6.1312 6.1702 6.1702 6.6342 6.6342 6.7131 6.7131 6.7423 6.7423 6.8226 6.8226 7.5860 7.5860 7.6244 7.6244 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 0.2883-0.0000 ( 18791 PWs) bands (ev): -48.4045 -48.4045 -48.4045 -48.4045 -48.4043 -48.4043 -48.4042 -48.4042 -20.4584 -20.4584 -20.4582 -20.4582 -20.4566 -20.4566 -20.4563 -20.4563 -20.2878 -20.2878 -20.2877 -20.2877 -20.2859 -20.2859 -20.2857 -20.2857 -20.2715 -20.2715 -20.2711 -20.2711 -20.2683 -20.2683 -20.2680 -20.2680 -15.5939 -15.5939 -15.5916 -15.5916 -15.5861 -15.5861 -15.5860 -15.5860 -11.5504 -11.5504 -11.5418 -11.5418 -11.5364 -11.5364 -11.5290 -11.5290 -4.2257 -4.2257 -4.1975 -4.1975 -4.1759 -4.1759 -4.1743 -4.1743 -2.7308 -2.7308 -2.6949 -2.6949 -2.6297 -2.6297 -2.5504 -2.5504 -2.4854 -2.4854 -2.4191 -2.4191 -2.2171 -2.2171 -2.1951 -2.1951 -2.1618 -2.1618 -2.1335 -2.1335 -2.1160 -2.1160 -2.0961 -2.0961 0.3157 0.3157 0.3292 0.3292 0.4620 0.4620 0.4997 0.4997 1.0936 1.0936 1.1249 1.1249 1.2759 1.2759 1.3135 1.3135 6.1812 6.1812 6.2403 6.2403 6.2877 6.2877 6.3594 6.3594 6.3734 6.3734 6.4189 6.4189 6.5188 6.5188 6.5312 6.5312 7.7129 7.7129 7.7640 7.7643 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 0.2883 0.1013 ( 18777 PWs) bands (ev): -48.4045 -48.4045 -48.4045 -48.4045 -48.4042 -48.4042 -48.4042 -48.4042 -20.4584 -20.4584 -20.4582 -20.4582 -20.4565 -20.4565 -20.4564 -20.4564 -20.2878 -20.2878 -20.2877 -20.2877 -20.2859 -20.2859 -20.2858 -20.2858 -20.2714 -20.2714 -20.2712 -20.2712 -20.2682 -20.2682 -20.2680 -20.2680 -15.5934 -15.5934 -15.5922 -15.5922 -15.5861 -15.5861 -15.5860 -15.5860 -11.5487 -11.5487 -11.5448 -11.5448 -11.5337 -11.5337 -11.5303 -11.5303 -4.2145 -4.2145 -4.1949 -4.1949 -4.1860 -4.1860 -4.1784 -4.1784 -2.7080 -2.7080 -2.6900 -2.6900 -2.6543 -2.6543 -2.6169 -2.6169 -2.4391 -2.4391 -2.3256 -2.3256 -2.2965 -2.2965 -2.1989 -2.1989 -2.1510 -2.1510 -2.1262 -2.1262 -2.1195 -2.1195 -2.1043 -2.1043 0.3457 0.3457 0.3651 0.3651 0.4224 0.4224 0.4529 0.4529 1.1400 1.1400 1.1685 1.1685 1.2439 1.2439 1.2757 1.2757 6.2178 6.2178 6.2570 6.2570 6.2805 6.2805 6.3002 6.3002 6.4139 6.4139 6.4478 6.4478 6.4814 6.4814 6.5031 6.5031 7.7703 7.7704 7.7996 7.7997 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 0.1013 ( 18752 PWs) bands (ev): -48.4052 -48.4052 -48.4052 -48.4052 -48.4040 -48.4040 -48.4040 -48.4040 -20.4586 -20.4586 -20.4583 -20.4583 -20.4517 -20.4517 -20.4513 -20.4513 -20.2858 -20.2858 -20.2852 -20.2852 -20.2809 -20.2809 -20.2802 -20.2802 -20.2753 -20.2753 -20.2751 -20.2751 -20.2624 -20.2624 -20.2620 -20.2620 -15.6543 -15.6543 -15.6456 -15.6456 -15.5913 -15.5913 -15.5844 -15.5844 -11.6726 -11.6726 -11.6609 -11.6609 -11.4973 -11.4973 -11.4901 -11.4901 -4.5144 -4.5144 -4.4900 -4.4900 -4.3401 -4.3401 -4.3257 -4.3257 -2.7427 -2.7427 -2.6637 -2.6637 -2.3332 -2.3332 -2.2353 -2.2353 -2.2171 -2.2171 -2.1938 -2.1938 -2.0923 -2.0923 -2.0267 -2.0267 -1.9546 -1.9546 -1.8797 -1.8797 -1.8582 -1.8582 -1.8062 -1.8062 0.1155 0.1155 0.2855 0.2855 0.8433 0.8433 1.0098 1.0098 1.1725 1.1725 1.1943 1.1943 1.4311 1.4311 1.4433 1.4433 6.2592 6.2592 6.4242 6.4242 6.6160 6.6160 6.6419 6.6419 6.6654 6.6654 6.7935 6.7935 6.8990 6.8990 6.9585 6.9585 7.1693 7.1693 7.1915 7.1915 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 =-0.1429-0.1442 0.1013 ( 18756 PWs) bands (ev): -48.4052 -48.4052 -48.4052 -48.4052 -48.4040 -48.4040 -48.4040 -48.4040 -20.4587 -20.4587 -20.4584 -20.4584 -20.4517 -20.4517 -20.4514 -20.4514 -20.2858 -20.2858 -20.2854 -20.2854 -20.2809 -20.2809 -20.2804 -20.2804 -20.2753 -20.2753 -20.2751 -20.2751 -20.2624 -20.2624 -20.2620 -20.2620 -15.6455 -15.6455 -15.6383 -15.6383 -15.5930 -15.5930 -15.5876 -15.5876 -11.6658 -11.6658 -11.6529 -11.6529 -11.5240 -11.5240 -11.5142 -11.5142 -4.4642 -4.4642 -4.4299 -4.4299 -4.3098 -4.3098 -4.2927 -4.2927 -2.7436 -2.7436 -2.7126 -2.7126 -2.4250 -2.4250 -2.3543 -2.3543 -2.2329 -2.2329 -2.1852 -2.1852 -2.1031 -2.1031 -2.0578 -2.0578 -2.0178 -2.0178 -1.9391 -1.9391 -1.8515 -1.8515 -1.8295 -1.8295 0.3647 0.3647 0.5113 0.5113 0.9428 0.9428 1.0651 1.0651 1.1734 1.1734 1.2260 1.2260 1.3816 1.3816 1.4166 1.4166 6.3194 6.3194 6.3248 6.3248 6.5271 6.5271 6.5498 6.5498 6.7026 6.7026 6.7241 6.7241 6.8727 6.8727 6.8988 6.8988 7.1181 7.1181 7.1959 7.1960 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 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5.9995 5.9995 6.0386 6.0386 6.2908 6.2908 6.3804 6.3804 6.7458 6.7458 6.7693 6.7693 6.9495 6.9495 7.0005 7.0005 7.1984 7.1984 7.2942 7.2942 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 0.1013 ( 18779 PWs) bands (ev): -48.4049 -48.4049 -48.4049 -48.4049 -48.4041 -48.4041 -48.4041 -48.4041 -20.4589 -20.4589 -20.4587 -20.4587 -20.4539 -20.4539 -20.4536 -20.4536 -20.2875 -20.2875 -20.2872 -20.2872 -20.2829 -20.2829 -20.2824 -20.2824 -20.2743 -20.2743 -20.2738 -20.2738 -20.2651 -20.2651 -20.2650 -20.2650 -15.6287 -15.6287 -15.6225 -15.6225 -15.5849 -15.5849 -15.5805 -15.5805 -11.6151 -11.6151 -11.6066 -11.6066 -11.4915 -11.4915 -11.4870 -11.4870 -4.4317 -4.4317 -4.3995 -4.3995 -4.2913 -4.2913 -4.2834 -4.2834 -2.7731 -2.7731 -2.7138 -2.7138 -2.4954 -2.4954 -2.3794 -2.3794 -2.2703 -2.2703 -2.2572 -2.2572 -2.1921 -2.1921 -2.1071 -2.1071 -1.9930 -1.9930 -1.9300 -1.9300 -1.8867 -1.8867 -1.8790 -1.8790 0.2879 0.2879 0.4413 0.4413 0.7451 0.7451 0.7895 0.7895 0.9208 0.9208 0.9375 0.9375 1.0230 1.0230 1.1187 1.1187 6.1466 6.1466 6.1732 6.1732 6.3313 6.3313 6.4574 6.4574 6.7061 6.7061 6.7251 6.7251 6.9409 6.9409 6.9611 6.9611 7.3877 7.3877 7.4186 7.4186 occupation numbers 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1013 ( 18796 PWs) bands (ev): -48.4045 -48.4045 -48.4045 -48.4045 -48.4043 -48.4043 -48.4043 -48.4043 -20.4584 -20.4584 -20.4583 -20.4583 -20.4566 -20.4566 -20.4564 -20.4564 -20.2879 -20.2879 -20.2878 -20.2878 -20.2861 -20.2861 -20.2859 -20.2859 -20.2715 -20.2715 -20.2711 -20.2711 -20.2682 -20.2682 -20.2681 -20.2681 -15.6013 -15.6013 -15.5986 -15.5986 -15.5851 -15.5851 -15.5841 -15.5841 -11.5495 -11.5495 -11.5453 -11.5453 -11.5036 -11.5036 -11.5032 -11.5032 -4.3380 -4.3380 -4.3079 -4.3079 -4.2786 -4.2786 -4.2662 -4.2662 -2.8557 -2.8557 -2.7559 -2.7559 -2.7168 -2.7168 -2.6017 -2.6017 -2.2114 -2.2114 -2.1540 -2.1540 -2.1298 -2.1298 -2.0583 -2.0583 -2.0417 -2.0417 -2.0389 -2.0389 -2.0258 -2.0258 -1.9472 -1.9472 0.4226 0.4226 0.5355 0.5355 0.5436 0.5436 0.5764 0.5764 0.7742 0.7742 0.7898 0.7898 0.8592 0.8592 0.9404 0.9404 5.9389 5.9389 5.9955 5.9955 6.0031 6.0031 6.0968 6.0968 6.7897 6.7897 6.8961 6.8961 6.8978 6.8978 7.0255 7.0255 7.4632 7.4632 7.5494 7.5536 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 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-2.0362 -1.9986 -1.9986 0.3962 0.3962 0.4633 0.4633 0.4944 0.4944 0.5579 0.5579 0.8851 0.8851 0.9452 0.9452 1.0043 1.0043 1.0780 1.0780 6.0316 6.0316 6.0685 6.0685 6.1312 6.1312 6.1702 6.1702 6.6342 6.6342 6.7131 6.7131 6.7423 6.7423 6.8226 6.8226 7.5860 7.5860 7.6244 7.6245 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 =-0.4286-0.2883 0.1013 ( 18777 PWs) bands (ev): -48.4045 -48.4045 -48.4045 -48.4045 -48.4042 -48.4042 -48.4042 -48.4042 -20.4584 -20.4584 -20.4582 -20.4582 -20.4565 -20.4565 -20.4564 -20.4564 -20.2878 -20.2878 -20.2877 -20.2877 -20.2859 -20.2859 -20.2858 -20.2858 -20.2714 -20.2714 -20.2712 -20.2712 -20.2682 -20.2682 -20.2680 -20.2680 -15.5934 -15.5934 -15.5922 -15.5922 -15.5861 -15.5861 -15.5860 -15.5860 -11.5487 -11.5487 -11.5448 -11.5448 -11.5337 -11.5337 -11.5303 -11.5303 -4.2145 -4.2145 -4.1949 -4.1949 -4.1860 -4.1860 -4.1784 -4.1784 -2.7080 -2.7080 -2.6900 -2.6900 -2.6543 -2.6543 -2.6169 -2.6169 -2.4391 -2.4391 -2.3256 -2.3256 -2.2965 -2.2965 -2.1989 -2.1989 -2.1510 -2.1510 -2.1262 -2.1262 -2.1195 -2.1195 -2.1043 -2.1043 0.3457 0.3457 0.3651 0.3651 0.4224 0.4224 0.4529 0.4529 1.1400 1.1400 1.1685 1.1685 1.2439 1.2439 1.2757 1.2757 6.2178 6.2178 6.2570 6.2570 6.2805 6.2805 6.3002 6.3002 6.4139 6.4139 6.4478 6.4478 6.4814 6.4814 6.5031 6.5031 7.7704 7.7704 7.7996 7.7997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3107 ev ! total energy = -604.99577881 Ry Harris-Foulkes estimate = -604.99577881 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -424.17425378 Ry hartree contribution = 241.96321643 Ry xc contribution = -120.73218743 Ry ewald contribution = -302.05255404 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file NaCSN.save init_run : 6.33s CPU 6.58s WALL ( 1 calls) electrons : 197.91s CPU 199.98s WALL ( 1 calls) Called by init_run: wfcinit : 5.92s CPU 6.04s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 174.03s CPU 175.72s WALL ( 10 calls) sum_band : 22.81s CPU 23.09s WALL ( 10 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 0.94s CPU 0.97s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.52s WALL ( 693 calls) cegterg : 168.15s CPU 169.65s WALL ( 330 calls) Called by sum_band: sum_band:bec : 2.21s CPU 2.14s WALL ( 330 calls) addusdens : 0.56s CPU 0.58s WALL ( 10 calls) Called by *egterg: h_psi : 105.98s CPU 107.54s WALL ( 1419 calls) s_psi : 9.94s CPU 9.95s WALL ( 1419 calls) g_psi : 0.25s CPU 0.23s WALL ( 1056 calls) cdiaghg : 32.83s CPU 32.96s WALL ( 1386 calls) cegterg:over : 9.33s CPU 9.29s WALL ( 1056 calls) cegterg:upda : 6.76s CPU 6.76s WALL ( 1056 calls) cegterg:last : 2.69s CPU 2.68s WALL ( 330 calls) cdiaghg:chol : 1.44s CPU 1.52s WALL ( 1386 calls) cdiaghg:inve : 1.16s CPU 1.10s WALL ( 1386 calls) cdiaghg:para : 2.21s CPU 2.23s WALL ( 2772 calls) Called by h_psi: h_psi:vloc : 87.25s CPU 88.69s WALL ( 1419 calls) h_psi:vnl : 18.41s CPU 18.52s WALL ( 1419 calls) add_vuspsi : 8.84s CPU 9.00s WALL ( 1419 calls) General routines calbec : 12.78s CPU 12.86s WALL ( 1749 calls) fft : 0.21s CPU 0.20s WALL ( 325 calls) ffts : 0.03s CPU 0.03s WALL ( 84 calls) fftw : 98.45s CPU 100.03s WALL ( 506544 calls) interpolate : 0.08s CPU 0.09s WALL ( 84 calls) Parallel routines fft_scatter : 58.98s CPU 59.81s WALL ( 506953 calls) PWSCF : 3m38.51s CPU 3m44.66s WALL This run was terminated on: 10:25:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=