Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 65 18 2241 1684 250 Max 80 66 19 2243 1699 253 Sum 2845 2361 665 80703 60887 9053 bravais-lattice index = 14 lattice parameter (alat) = 10.4968 a.u. unit-cell volume = 819.1680 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.496766 celldm(2)= 1.000000 celldm(3)= 0.708282 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.708282 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.411867 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ta 13.00 180.94790 Ta( 1.00) Na 9.00 22.98980 Na( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2016952), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4033904), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6050857), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2016952), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4033904), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6050857), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2016952), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4033904), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6050857), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.2016952), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.4033904), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.6050857), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.2016952), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.4033904), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.6050857), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.2016952), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.4033904), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.6050857), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 80703 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 60887 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.65 Mb ( 446, 96) NL pseudopotentials 0.61 Mb ( 223, 180) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2243) G-vector shells 0.01 Mb ( 1042) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.61 Mb ( 446, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.53 Mb ( 180, 2, 96) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.98576, renormalised to 80.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 51.6 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.8 secs total energy = -669.43141386 Ry Harris-Foulkes estimate = -672.24976339 Ry estimated scf accuracy < 3.66301823 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-03, avg # of iterations = 4.4 total cpu time spent up to now is 23.2 secs total energy = -669.03382116 Ry Harris-Foulkes estimate = -673.52186961 Ry estimated scf accuracy < 11.59584816 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-03, avg # of iterations = 5.0 total cpu time spent up to now is 32.8 secs total energy = -671.37645361 Ry Harris-Foulkes estimate = -671.43663229 Ry estimated scf accuracy < 0.18167575 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-04, avg # of iterations = 4.8 total cpu time spent up to now is 41.9 secs total energy = -671.40844441 Ry Harris-Foulkes estimate = -671.45053442 Ry estimated scf accuracy < 0.08336684 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 4.6 total cpu time spent up to now is 50.9 secs total energy = -671.43183808 Ry Harris-Foulkes estimate = -671.43336604 Ry estimated scf accuracy < 0.00688549 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-06, avg # of iterations = 4.9 total cpu time spent up to now is 59.9 secs total energy = -671.43116992 Ry Harris-Foulkes estimate = -671.43292541 Ry estimated scf accuracy < 0.00393635 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-06, avg # of iterations = 3.1 total cpu time spent up to now is 67.4 secs total energy = -671.43196332 Ry Harris-Foulkes estimate = -671.43201978 Ry estimated scf accuracy < 0.00012178 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 5.0 total cpu time spent up to now is 78.7 secs total energy = -671.43210105 Ry Harris-Foulkes estimate = -671.43215333 Ry estimated scf accuracy < 0.00014914 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 2.0 total cpu time spent up to now is 85.3 secs total energy = -671.43210015 Ry Harris-Foulkes estimate = -671.43211135 Ry estimated scf accuracy < 0.00002784 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-08, avg # of iterations = 4.1 total cpu time spent up to now is 95.0 secs total energy = -671.43211613 Ry Harris-Foulkes estimate = -671.43211838 Ry estimated scf accuracy < 0.00000733 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-09, avg # of iterations = 1.0 total cpu time spent up to now is 101.1 secs total energy = -671.43211564 Ry Harris-Foulkes estimate = -671.43211649 Ry estimated scf accuracy < 0.00000198 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-09, avg # of iterations = 4.0 total cpu time spent up to now is 110.6 secs total energy = -671.43211665 Ry Harris-Foulkes estimate = -671.43211675 Ry estimated scf accuracy < 0.00000048 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-10, avg # of iterations = 1.0 total cpu time spent up to now is 116.7 secs total energy = -671.43211659 Ry Harris-Foulkes estimate = -671.43211666 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-10, avg # of iterations = 3.9 total cpu time spent up to now is 125.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7595 PWs) bands (ev): -59.5927 -59.5927 -59.5912 -59.5912 -42.2922 -42.2922 -42.2916 -42.2916 -32.5188 -32.5188 -32.4949 -32.4949 -24.0112 -24.0112 -23.9032 -23.9032 -23.8572 -23.8572 -23.8510 -23.8510 -14.3390 -14.3390 -14.3306 -14.3306 -14.1704 -14.1704 -14.1570 -14.1570 -14.1476 -14.1476 -14.1474 -14.1474 -10.1138 -10.1138 -9.5555 -9.5555 -9.3197 -9.3197 -9.3011 -9.3011 -8.4307 -8.4307 -8.0578 -8.0578 2.1237 2.1237 2.1245 2.1245 2.7763 2.7763 4.4466 4.4466 4.8268 4.8268 4.8765 4.8765 5.1935 5.1935 5.1960 5.1960 5.6977 5.6977 5.7817 5.7817 6.0529 6.0529 6.5454 6.5454 6.5603 6.5603 6.5747 6.5747 6.7335 6.7335 6.9754 6.9754 6.9847 6.9847 7.5426 7.5426 9.9274 9.9274 9.9605 9.9605 10.3706 10.3706 12.5911 12.5911 12.8296 12.8296 13.0841 13.0841 14.1386 14.1386 14.9927 14.9928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2017 ( 7611 PWs) bands (ev): -59.5926 -59.5926 -59.5910 -59.5910 -42.2922 -42.2922 -42.2915 -42.2915 -32.5209 -32.5209 -32.4972 -32.4972 -24.0099 -24.0099 -23.9239 -23.9239 -23.8784 -23.8784 -23.8498 -23.8498 -14.3394 -14.3394 -14.3322 -14.3322 -14.1699 -14.1699 -14.1579 -14.1579 -14.1512 -14.1512 -14.1483 -14.1483 -10.0157 -10.0157 -9.3507 -9.3507 -9.2962 -9.2962 -9.1936 -9.1936 -8.4160 -8.4160 -8.0552 -8.0552 2.1267 2.1267 2.1306 2.1306 2.8100 2.8100 4.1345 4.1345 4.1954 4.1954 4.2715 4.2715 4.9755 4.9755 5.1590 5.1590 5.1695 5.1695 6.2035 6.2035 6.2396 6.2396 6.2896 6.2896 6.4364 6.4364 6.4742 6.4742 6.4815 6.4815 6.7770 6.7770 6.9352 6.9352 7.5495 7.5495 10.0869 10.0869 10.5545 10.5545 10.8725 10.8725 12.9680 12.9680 13.0129 13.0129 13.2634 13.2634 14.1542 14.1542 15.2704 15.2704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4034 ( 7599 PWs) bands (ev): -59.5923 -59.5923 -59.5907 -59.5907 -42.2920 -42.2920 -42.2914 -42.2914 -32.5258 -32.5258 -32.5022 -32.5022 -24.0069 -24.0069 -23.9697 -23.9697 -23.9252 -23.9252 -23.8472 -23.8472 -14.3404 -14.3404 -14.3358 -14.3358 -14.1698 -14.1698 -14.1606 -14.1606 -14.1572 -14.1572 -14.1492 -14.1492 -9.8625 -9.8625 -9.2853 -9.2853 -8.8883 -8.8883 -8.8008 -8.8008 -8.3396 -8.3396 -8.0495 -8.0495 2.1333 2.1333 2.1442 2.1442 2.8868 2.8868 3.2543 3.2543 3.3595 3.3595 3.4451 3.4451 3.5089 3.5089 4.7693 4.7693 5.0286 5.0286 5.4587 5.4587 5.6368 5.6368 5.8608 5.8608 6.3149 6.3149 6.7546 6.7546 6.9143 6.9143 7.2152 7.2152 7.2416 7.2416 7.5619 7.5619 10.1603 10.1603 11.7640 11.7640 12.0435 12.0435 13.5629 13.5629 13.7676 13.7676 13.8789 13.8789 14.2361 14.2361 15.2943 15.2943 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 0.0000 0.0000 0.0000 0.0000 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 0.6051 ( 7620 PWs) bands (ev): -59.5920 -59.5920 -59.5905 -59.5905 -42.2919 -42.2919 -42.2913 -42.2913 -32.5298 -32.5298 -32.5062 -32.5062 -24.0057 -24.0057 -24.0045 -24.0045 -23.9619 -23.9619 -23.8451 -23.8451 -14.3415 -14.3415 -14.3390 -14.3390 -14.1721 -14.1721 -14.1635 -14.1635 -14.1596 -14.1596 -14.1494 -14.1494 -9.7858 -9.7858 -9.2764 -9.2764 -8.6243 -8.6243 -8.3834 -8.3834 -8.1109 -8.1109 -8.0449 -8.0449 2.1384 2.1384 2.1547 2.1547 2.2023 2.2023 2.2605 2.2605 2.9429 2.9429 2.9899 2.9899 3.0410 3.0410 4.7501 4.7501 4.8486 4.8486 5.0710 5.0710 5.3170 5.3170 5.6805 5.6805 6.1922 6.1922 6.7532 6.7532 6.9110 6.9110 7.5690 7.5690 7.6091 7.6091 7.6212 7.6212 10.2002 10.2002 12.6905 12.6905 12.9635 12.9635 14.0598 14.0599 14.2036 14.2036 14.6100 14.6100 15.0447 15.0447 15.3192 15.3194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 7609 PWs) bands (ev): -59.5926 -59.5926 -59.5913 -59.5913 -42.2922 -42.2922 -42.2916 -42.2916 -32.5165 -32.5165 -32.4972 -32.4972 -23.9964 -23.9964 -23.8989 -23.8989 -23.8668 -23.8668 -23.8618 -23.8618 -14.3389 -14.3389 -14.3321 -14.3321 -14.1699 -14.1699 -14.1588 -14.1588 -14.1486 -14.1486 -14.1482 -14.1482 -10.0133 -10.0133 -9.5698 -9.5698 -9.2830 -9.2830 -9.2108 -9.2108 -8.5501 -8.5501 -8.2202 -8.2202 2.3922 2.3922 2.4715 2.4715 2.9972 2.9972 4.3129 4.3129 4.8603 4.8603 4.9699 4.9699 4.9846 4.9846 5.1312 5.1312 5.7325 5.7325 5.8080 5.8080 6.0991 6.0991 6.1177 6.1177 6.2952 6.2952 6.4585 6.4585 6.5354 6.5354 6.6630 6.6630 6.7821 6.7821 7.4324 7.4324 10.2566 10.2566 10.4136 10.4136 10.8220 10.8220 12.5675 12.5675 12.8191 12.8191 12.9798 12.9798 13.9222 13.9222 15.2007 15.2007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2017 ( 7596 PWs) bands (ev): -59.5924 -59.5924 -59.5912 -59.5912 -42.2921 -42.2921 -42.2915 -42.2915 -32.5186 -32.5186 -32.4995 -32.4995 -23.9951 -23.9951 -23.9196 -23.9196 -23.8829 -23.8829 -23.8656 -23.8656 -14.3392 -14.3392 -14.3333 -14.3333 -14.1692 -14.1692 -14.1593 -14.1593 -14.1516 -14.1516 -14.1492 -14.1492 -9.9042 -9.9042 -9.3661 -9.3661 -9.2148 -9.2148 -9.1602 -9.1602 -8.5347 -8.5347 -8.2170 -8.2170 2.3971 2.3971 2.4771 2.4771 3.0274 3.0274 4.1588 4.1588 4.2141 4.2141 4.2865 4.2865 4.8129 4.8129 4.9851 4.9851 5.1711 5.1711 5.7966 5.7966 5.8668 5.8668 6.1870 6.1870 6.4512 6.4512 6.4881 6.4881 6.5069 6.5069 6.6468 6.6468 6.6787 6.6787 7.4379 7.4379 10.6003 10.6003 10.7878 10.7878 11.1310 11.1310 12.7512 12.7512 13.0054 13.0054 13.3551 13.3551 13.9443 13.9443 15.6552 15.6552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4034 ( 7580 PWs) bands (ev): -59.5921 -59.5921 -59.5909 -59.5909 -42.2919 -42.2919 -42.2914 -42.2914 -32.5235 -32.5235 -32.5044 -32.5044 -23.9922 -23.9922 -23.9656 -23.9656 -23.9296 -23.9296 -23.8630 -23.8630 -14.3400 -14.3400 -14.3361 -14.3361 -14.1691 -14.1691 -14.1614 -14.1614 -14.1568 -14.1568 -14.1503 -14.1503 -9.7392 -9.7392 -9.1999 -9.1999 -8.9153 -8.9153 -8.7855 -8.7855 -8.4488 -8.4488 -8.2091 -8.2091 2.4079 2.4079 2.4902 2.4902 3.0938 3.0938 3.2547 3.2547 3.3712 3.3712 3.5282 3.5282 3.6016 3.6016 4.4595 4.4595 4.6965 4.6965 5.1168 5.1168 5.4669 5.4669 6.0501 6.0501 6.2526 6.2526 6.6031 6.6031 6.6652 6.6652 7.1633 7.1633 7.1953 7.1953 7.4541 7.4541 10.7153 10.7153 11.8730 11.8730 12.1700 12.1700 13.3127 13.3127 13.5358 13.5358 14.0398 14.0398 14.2283 14.2283 15.6765 15.6769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6051 ( 7583 PWs) bands (ev): -59.5919 -59.5919 -59.5906 -59.5906 -42.2918 -42.2918 -42.2913 -42.2913 -32.5275 -32.5275 -32.5085 -32.5085 -24.0017 -24.0017 -23.9898 -23.9898 -23.9663 -23.9663 -23.8609 -23.8609 -14.3408 -14.3408 -14.3388 -14.3388 -14.1710 -14.1710 -14.1639 -14.1639 -14.1586 -14.1586 -14.1505 -14.1505 -9.6624 -9.6624 -9.1912 -9.1912 -8.6936 -8.6936 -8.3695 -8.3695 -8.2235 -8.2235 -8.1594 -8.1594 2.2068 2.2068 2.2472 2.2472 2.4320 2.4320 2.5078 2.5078 3.0607 3.0607 3.1146 3.1146 3.1849 3.1849 4.2084 4.2084 4.4786 4.4786 4.9066 4.9066 5.3768 5.3768 5.8357 5.8357 6.2218 6.2218 6.5102 6.5102 6.6674 6.6674 7.4321 7.4321 7.5021 7.5021 7.5606 7.5606 10.7578 10.7578 12.7748 12.7748 13.0639 13.0639 13.8169 13.8169 13.9987 13.9987 14.4178 14.4178 15.3278 15.3278 15.5319 15.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 7580 PWs) bands (ev): -59.5922 -59.5922 -59.5917 -59.5917 -42.2920 -42.2920 -42.2918 -42.2918 -32.5105 -32.5105 -32.5032 -32.5032 -23.9571 -23.9571 -23.9076 -23.9076 -23.8876 -23.8876 -23.8734 -23.8734 -14.3379 -14.3379 -14.3353 -14.3353 -14.1677 -14.1677 -14.1633 -14.1633 -14.1495 -14.1495 -14.1492 -14.1492 -9.7917 -9.7917 -9.6311 -9.6311 -9.1406 -9.1406 -8.9577 -8.9577 -8.8454 -8.8454 -8.5880 -8.5880 3.0615 3.0615 3.3282 3.3282 3.7134 3.7134 3.8120 3.8120 4.3045 4.3045 4.8784 4.8784 4.9089 4.9089 5.0285 5.0285 5.2915 5.2915 5.7778 5.7778 5.8510 5.8510 5.9009 5.9009 6.0914 6.0914 6.1209 6.1209 6.2437 6.2437 6.4851 6.4851 6.8152 6.8152 7.1337 7.1337 11.0134 11.0134 11.2545 11.2545 11.8559 11.8559 11.8803 11.8803 12.1366 12.1366 13.0033 13.0033 13.9353 13.9353 15.0514 15.0514 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2017 ( 7582 PWs) bands (ev): -59.5920 -59.5920 -59.5916 -59.5916 -42.2919 -42.2919 -42.2917 -42.2917 -32.5127 -32.5127 -32.5054 -32.5054 -23.9559 -23.9559 -23.9085 -23.9085 -23.9064 -23.9064 -23.8944 -23.8944 -14.3382 -14.3382 -14.3358 -14.3358 -14.1672 -14.1672 -14.1630 -14.1630 -14.1521 -14.1521 -14.1504 -14.1504 -9.6411 -9.6411 -9.4372 -9.4372 -9.0784 -9.0784 -8.9446 -8.9446 -8.8230 -8.8230 -8.5818 -8.5818 3.0650 3.0650 3.3335 3.3335 3.7306 3.7306 3.7758 3.7758 4.2695 4.2695 4.3455 4.3455 4.5602 4.5602 4.6129 4.6129 4.9260 4.9260 5.1415 5.1415 5.2338 5.2338 5.4443 5.4443 6.4812 6.4812 6.5072 6.5072 6.5498 6.5498 6.5580 6.5580 6.8641 6.8641 7.1476 7.1476 11.2980 11.2980 11.5576 11.5576 11.9520 11.9520 12.0788 12.0788 12.3653 12.3653 13.0498 13.0498 14.2785 14.2785 15.3386 15.3386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4034 ( 7590 PWs) bands (ev): -59.5917 -59.5917 -59.5912 -59.5912 -42.2918 -42.2918 -42.2916 -42.2916 -32.5177 -32.5177 -32.5104 -32.5104 -23.9548 -23.9548 -23.9529 -23.9529 -23.9410 -23.9410 -23.9037 -23.9037 -14.3389 -14.3389 -14.3374 -14.3374 -14.1673 -14.1673 -14.1633 -14.1633 -14.1560 -14.1560 -14.1524 -14.1524 -9.4148 -9.4148 -9.0640 -9.0640 -8.9667 -8.9667 -8.7323 -8.7323 -8.6900 -8.6900 -8.5428 -8.5428 3.0282 3.0282 3.2418 3.2418 3.3428 3.3428 3.4200 3.4200 3.7739 3.7739 3.8307 3.8307 3.9012 3.9012 3.9128 3.9128 4.1464 4.1464 4.3983 4.3983 4.6044 4.6044 4.9704 4.9704 6.6167 6.6167 6.6924 6.6924 6.9699 6.9699 6.9804 6.9804 7.0063 7.0063 7.2269 7.2269 11.7552 11.7552 12.2481 12.2481 12.5923 12.5923 12.6675 12.6675 12.9358 12.9358 13.2859 13.2859 15.0052 15.0052 15.7222 15.7222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6051 ( 7595 PWs) bands (ev): -59.5915 -59.5915 -59.5910 -59.5910 -42.2917 -42.2917 -42.2915 -42.2915 -32.5216 -32.5216 -32.5144 -32.5144 -23.9910 -23.9910 -23.9775 -23.9775 -23.9508 -23.9508 -23.9016 -23.9016 -14.3397 -14.3397 -14.3389 -14.3389 -14.1686 -14.1686 -14.1657 -14.1657 -14.1564 -14.1564 -14.1531 -14.1531 -9.3330 -9.3330 -8.9549 -8.9549 -8.9389 -8.9389 -8.5965 -8.5965 -8.3300 -8.3300 -8.2624 -8.2624 2.2189 2.2189 2.2349 2.2349 3.1418 3.1418 3.2905 3.2905 3.3961 3.3961 3.4683 3.4683 3.6327 3.6327 3.8397 3.8397 3.9095 3.9095 4.1358 4.1358 4.4959 4.4959 4.9909 4.9909 6.5766 6.5766 6.7314 6.7314 7.0017 7.0017 7.0860 7.0860 7.1587 7.1587 7.3644 7.3644 11.8457 11.8457 12.9639 12.9639 13.0418 13.0418 13.3896 13.3896 13.5064 13.5064 13.8954 13.8954 15.8472 15.8472 15.9636 15.9636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 7593 PWs) bands (ev): -59.5924 -59.5924 -59.5914 -59.5914 -42.2921 -42.2921 -42.2916 -42.2916 -32.5146 -32.5146 -32.4991 -32.4991 -23.9874 -23.9874 -23.8922 -23.8922 -23.8913 -23.8913 -23.8534 -23.8534 -14.3390 -14.3390 -14.3336 -14.3336 -14.1698 -14.1698 -14.1610 -14.1610 -14.1492 -14.1492 -14.1479 -14.1479 -9.9577 -9.9577 -9.5867 -9.5867 -9.3056 -9.3056 -9.0467 -9.0467 -8.7449 -8.7449 -8.2237 -8.2237 2.1122 2.1122 3.1715 3.1715 3.2928 3.2928 3.9768 3.9768 4.8360 4.8360 4.8641 4.8641 5.0871 5.0871 5.1379 5.1379 5.6730 5.6730 5.8803 5.8803 5.9216 5.9216 5.9991 5.9991 6.1050 6.1050 6.1666 6.1666 6.4218 6.4218 6.7243 6.7243 6.8979 6.8979 7.2628 7.2628 10.0752 10.0752 11.0291 11.0291 11.3234 11.3234 12.0226 12.0226 12.9415 12.9415 13.2840 13.2840 13.6827 13.6827 15.0511 15.0511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2017 ( 7603 PWs) bands (ev): -59.5923 -59.5923 -59.5913 -59.5913 -42.2920 -42.2920 -42.2916 -42.2916 -32.5168 -32.5168 -32.5013 -32.5013 -23.9870 -23.9870 -23.9121 -23.9121 -23.9003 -23.9003 -23.8643 -23.8643 -14.3392 -14.3392 -14.3345 -14.3345 -14.1692 -14.1692 -14.1612 -14.1612 -14.1516 -14.1516 -14.1493 -14.1493 -9.8471 -9.8471 -9.3864 -9.3864 -9.2150 -9.2150 -9.0209 -9.0209 -8.7304 -8.7304 -8.2160 -8.2160 2.1165 2.1165 3.1910 3.1910 3.3015 3.3015 3.9193 3.9193 4.1417 4.1417 4.4810 4.4810 4.5631 4.5631 5.0081 5.0081 5.2113 5.2113 5.2990 5.2990 5.9297 5.9297 6.1127 6.1127 6.3302 6.3302 6.4105 6.4105 6.5495 6.5495 6.5980 6.5980 6.6807 6.6807 7.2734 7.2734 10.6631 10.6631 11.1579 11.1579 11.5560 11.5560 12.2516 12.2516 13.1066 13.1066 13.6336 13.6336 13.7324 13.7324 15.5277 15.5277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4034 ( 7598 PWs) bands (ev): -59.5920 -59.5920 -59.5910 -59.5910 -42.2919 -42.2919 -42.2915 -42.2915 -32.5218 -32.5218 -32.5063 -32.5063 -23.9903 -23.9903 -23.9520 -23.9520 -23.9380 -23.9380 -23.8707 -23.8707 -14.3398 -14.3398 -14.3366 -14.3366 -14.1689 -14.1689 -14.1628 -14.1628 -14.1559 -14.1559 -14.1509 -14.1509 -9.6900 -9.6900 -9.0797 -9.0797 -8.9725 -8.9725 -8.7611 -8.7611 -8.6266 -8.6266 -8.1884 -8.1884 2.1259 2.1259 3.1731 3.1731 3.2481 3.2481 3.2884 3.2884 3.4169 3.4169 3.4984 3.4984 3.8910 3.8910 3.9992 3.9992 4.4601 4.4601 4.9519 4.9519 5.5603 5.5603 5.8741 5.8741 6.1676 6.1676 6.4242 6.4242 6.8513 6.8513 7.0557 7.0557 7.1277 7.1277 7.3440 7.3440 11.1833 11.1833 11.8945 11.8945 12.4025 12.4025 12.9163 12.9163 13.5199 13.5199 13.9069 13.9069 14.4651 14.4651 15.8019 15.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6051 ( 7576 PWs) bands (ev): -59.5917 -59.5917 -59.5907 -59.5907 -42.2918 -42.2918 -42.2913 -42.2913 -32.5257 -32.5257 -32.5103 -32.5103 -24.0078 -24.0078 -23.9728 -23.9728 -23.9683 -23.9683 -23.8704 -23.8704 -14.3404 -14.3404 -14.3387 -14.3387 -14.1704 -14.1704 -14.1649 -14.1649 -14.1573 -14.1573 -14.1511 -14.1511 -9.6235 -9.6235 -9.0527 -9.0527 -8.8333 -8.8333 -8.3635 -8.3635 -8.3526 -8.3526 -8.0954 -8.0954 2.1333 2.1333 2.2105 2.2105 2.2475 2.2475 2.9385 2.9385 3.2886 3.2886 3.3885 3.3885 3.4580 3.4580 3.7020 3.7020 4.2965 4.2965 4.8256 4.8256 5.3462 5.3462 5.6553 5.6553 6.1920 6.1920 6.3880 6.3880 6.8630 6.8630 7.2409 7.2409 7.2707 7.2707 7.6100 7.6100 11.2291 11.2291 12.7965 12.7965 13.2385 13.2385 13.5361 13.5361 13.7636 13.7636 14.4364 14.4364 15.4019 15.4019 15.7740 15.7740 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 7581 PWs) bands (ev): -59.5921 -59.5921 -59.5917 -59.5917 -42.2920 -42.2920 -42.2918 -42.2918 -32.5098 -32.5098 -32.5039 -32.5039 -23.9623 -23.9623 -23.9272 -23.9272 -23.8759 -23.8759 -23.8595 -23.8595 -14.3386 -14.3386 -14.3366 -14.3366 -14.1689 -14.1689 -14.1655 -14.1655 -14.1492 -14.1492 -14.1485 -14.1485 -9.8089 -9.8089 -9.6578 -9.6578 -9.2473 -9.2473 -9.0548 -9.0548 -8.7274 -8.7274 -8.4002 -8.4002 2.3997 2.3997 3.1465 3.1465 3.7702 3.7702 4.3129 4.3129 4.5444 4.5444 4.8675 4.8675 4.8973 4.8973 5.2398 5.2398 5.3475 5.3475 5.6591 5.6591 5.6786 5.6786 5.7703 5.7703 6.1523 6.1523 6.3697 6.3697 6.5006 6.5006 6.5176 6.5176 6.6753 6.6753 6.8822 6.8822 10.4304 10.4304 11.1878 11.1878 11.9101 11.9101 12.2143 12.2143 12.6364 12.6364 13.0686 13.0686 14.1497 14.1497 15.1927 15.1927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2017 ( 7590 PWs) bands (ev): -59.5920 -59.5920 -59.5916 -59.5916 -42.2919 -42.2919 -42.2917 -42.2917 -32.5121 -32.5121 -32.5061 -32.5061 -23.9644 -23.9644 -23.9324 -23.9324 -23.8936 -23.8936 -23.8742 -23.8742 -14.3387 -14.3387 -14.3368 -14.3368 -14.1683 -14.1683 -14.1651 -14.1651 -14.1512 -14.1512 -14.1498 -14.1498 -9.6792 -9.6792 -9.4812 -9.4812 -9.1670 -9.1670 -9.0196 -9.0196 -8.7126 -8.7126 -8.3888 -8.3888 2.4046 2.4046 3.1479 3.1479 3.7613 3.7613 4.1824 4.1824 4.2640 4.2640 4.3128 4.3128 4.6096 4.6096 4.8316 4.8316 4.9022 4.9022 5.3080 5.3080 5.4043 5.4043 5.9328 5.9328 6.2139 6.2139 6.3485 6.3485 6.5705 6.5705 6.5940 6.5940 6.7108 6.7108 6.9255 6.9255 10.9222 10.9222 11.5181 11.5181 12.0257 12.0257 12.3435 12.3435 12.7757 12.7757 13.1384 13.1384 14.4729 14.4729 15.5089 15.5089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4034 ( 7592 PWs) bands (ev): -59.5917 -59.5917 -59.5913 -59.5913 -42.2918 -42.2918 -42.2916 -42.2916 -32.5170 -32.5170 -32.5111 -32.5111 -23.9785 -23.9785 -23.9579 -23.9579 -23.9230 -23.9230 -23.8925 -23.8925 -14.3390 -14.3390 -14.3378 -14.3378 -14.1680 -14.1680 -14.1651 -14.1651 -14.1545 -14.1545 -14.1520 -14.1520 -9.5128 -9.5128 -9.2198 -9.2198 -8.8744 -8.8744 -8.7792 -8.7792 -8.6223 -8.6223 -8.3446 -8.3446 2.4159 2.4159 3.0904 3.0904 3.2909 3.2909 3.3946 3.3946 3.4764 3.4764 3.7674 3.7674 3.8997 3.8997 4.2022 4.2022 4.5569 4.5569 4.6680 4.6680 4.8996 4.8996 5.6387 5.6387 6.3089 6.3089 6.3718 6.3718 6.7433 6.7433 6.7849 6.7849 7.1070 7.1070 7.2400 7.2400 11.9237 11.9237 12.2159 12.2159 12.3665 12.3665 12.9497 12.9497 13.0096 13.0096 13.5458 13.5458 15.1546 15.1546 15.8982 15.8982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6051 ( 7578 PWs) bands (ev): -59.5914 -59.5914 -59.5910 -59.5910 -42.2916 -42.2916 -42.2915 -42.2915 -32.5210 -32.5210 -32.5151 -32.5151 -24.0030 -24.0030 -23.9882 -23.9882 -23.9327 -23.9327 -23.8967 -23.8967 -14.3395 -14.3395 -14.3388 -14.3388 -14.1688 -14.1688 -14.1667 -14.1667 -14.1550 -14.1550 -14.1527 -14.1527 -9.4583 -9.4583 -9.1591 -9.1591 -8.7524 -8.7524 -8.5010 -8.5010 -8.3008 -8.3008 -8.1863 -8.1863 2.2204 2.2204 2.2329 2.2329 2.4381 2.4381 2.9864 2.9864 3.1804 3.1804 3.3212 3.3212 3.8505 3.8505 3.9506 3.9506 4.4234 4.4234 4.5287 4.5287 4.7738 4.7738 5.6146 5.6146 6.1671 6.1671 6.3747 6.3747 6.7827 6.7827 6.8191 6.8191 7.2791 7.2791 7.5266 7.5266 12.1390 12.1390 12.9294 12.9294 12.9737 12.9737 13.2748 13.2748 13.6821 13.6821 14.1797 14.1797 15.9474 15.9474 16.1883 16.1883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 7600 PWs) bands (ev): -59.5920 -59.5920 -59.5919 -59.5919 -42.2919 -42.2919 -42.2919 -42.2919 -32.5080 -32.5080 -32.5058 -32.5058 -23.9643 -23.9643 -23.9520 -23.9520 -23.8575 -23.8575 -23.8501 -23.8501 -14.3396 -14.3396 -14.3389 -14.3389 -14.1704 -14.1704 -14.1692 -14.1692 -14.1484 -14.1484 -14.1480 -14.1480 -9.8076 -9.8076 -9.7374 -9.7374 -9.2897 -9.2897 -9.2355 -9.2355 -8.4340 -8.4340 -8.2980 -8.2980 2.0919 2.0919 2.3854 2.3854 4.3056 4.3056 4.7743 4.7743 4.8157 4.8157 4.9137 4.9137 4.9861 4.9861 5.1309 5.1309 5.3463 5.3463 5.4616 5.4616 5.5278 5.5278 5.6801 5.6801 6.2016 6.2016 6.3839 6.3839 6.5134 6.5134 6.6736 6.6736 6.7180 6.7180 6.8854 6.8854 10.1513 10.1513 10.4716 10.4716 12.5159 12.5159 12.7688 12.7688 12.8270 12.8270 13.0842 13.0842 14.7871 14.7871 15.0724 15.0724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.2017 ( 7580 PWs) bands (ev): -59.5919 -59.5919 -59.5917 -59.5917 -42.2918 -42.2918 -42.2918 -42.2918 -32.5102 -32.5102 -32.5080 -32.5080 -23.9691 -23.9691 -23.9579 -23.9579 -23.8724 -23.8724 -23.8641 -23.8641 -14.3393 -14.3393 -14.3387 -14.3387 -14.1696 -14.1696 -14.1685 -14.1685 -14.1499 -14.1499 -14.1493 -14.1493 -9.6960 -9.6960 -9.6064 -9.6064 -9.1919 -9.1919 -9.1571 -9.1571 -8.4191 -8.4191 -8.2837 -8.2837 2.0959 2.0959 2.3901 2.3901 3.9839 3.9839 4.0841 4.0841 4.4224 4.4224 4.7025 4.7025 4.7467 4.7467 4.9388 4.9388 5.2207 5.2207 5.4557 5.4557 5.6140 5.6140 5.9406 5.9406 5.9977 5.9977 6.3563 6.3563 6.5323 6.5323 6.5834 6.5834 6.6032 6.6032 6.6371 6.6371 10.7480 10.7480 10.9691 10.9691 12.5823 12.5823 12.8650 12.8650 12.9375 12.9375 13.2099 13.2099 15.0287 15.0287 15.6366 15.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4034 ( 7573 PWs) bands (ev): -59.5916 -59.5916 -59.5914 -59.5914 -42.2917 -42.2917 -42.2916 -42.2916 -32.5152 -32.5152 -32.5129 -32.5129 -23.9881 -23.9881 -23.9797 -23.9797 -23.8972 -23.8972 -23.8861 -23.8861 -14.3391 -14.3391 -14.3385 -14.3385 -14.1687 -14.1687 -14.1676 -14.1676 -14.1525 -14.1525 -14.1514 -14.1514 -9.5684 -9.5684 -9.4584 -9.4584 -8.8269 -8.8269 -8.8074 -8.8074 -8.3637 -8.3637 -8.2345 -8.2345 2.1048 2.1048 2.4009 2.4009 3.2336 3.2336 3.2712 3.2712 3.3959 3.3959 3.4554 3.4554 4.4273 4.4273 4.7579 4.7579 4.8892 4.8892 5.1534 5.1534 5.6299 5.6299 5.7346 5.7346 5.9591 5.9591 6.1299 6.1299 6.2154 6.2154 6.3792 6.3792 7.2129 7.2129 7.2487 7.2487 11.9170 11.9170 12.0440 12.0440 12.6667 12.6667 12.9674 12.9674 13.4694 13.4694 13.7186 13.7186 15.5350 15.5350 16.1784 16.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6051 ( 7582 PWs) bands (ev): -59.5913 -59.5913 -59.5912 -59.5912 -42.2916 -42.2916 -42.2915 -42.2915 -32.5192 -32.5192 -32.5170 -32.5170 -24.0117 -24.0117 -24.0052 -24.0052 -23.9079 -23.9079 -23.8950 -23.8950 -14.3391 -14.3391 -14.3388 -14.3388 -14.1690 -14.1690 -14.1682 -14.1682 -14.1531 -14.1531 -14.1522 -14.1522 -9.5288 -9.5288 -9.4193 -9.4193 -8.5385 -8.5385 -8.4749 -8.4749 -8.1937 -8.1937 -8.1084 -8.1084 2.1111 2.1111 2.2237 2.2237 2.2324 2.2324 2.4226 2.4226 2.8350 2.8350 2.9263 2.9263 4.4289 4.4289 4.4824 4.4824 4.8397 4.8397 4.9635 4.9635 5.5829 5.5829 5.7374 5.7374 5.8127 5.8127 6.0930 6.0930 6.1804 6.1804 6.2291 6.2291 7.5165 7.5165 7.5955 7.5955 12.6113 12.6113 12.8398 12.8398 12.9207 12.9207 13.0975 13.0975 14.1381 14.1381 14.3613 14.3613 15.9726 15.9726 16.5486 16.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.4397 ev ! total energy = -671.43211664 Ry Harris-Foulkes estimate = -671.43211664 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -262.43079938 Ry hartree contribution = 168.87583036 Ry xc contribution = -156.40157516 Ry ewald contribution = -421.47557246 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file NaTaO3.save init_run : 3.02s CPU 3.15s WALL ( 1 calls) electrons : 119.49s CPU 120.77s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.53s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 103.20s CPU 104.25s WALL ( 14 calls) sum_band : 15.35s CPU 15.52s WALL ( 14 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.07s CPU 0.08s WALL ( 15 calls) newd : 0.80s CPU 0.81s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.29s WALL ( 696 calls) cegterg : 100.47s CPU 101.41s WALL ( 336 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.13s WALL ( 336 calls) addusdens : 0.55s CPU 0.57s WALL ( 14 calls) Called by *egterg: h_psi : 65.47s CPU 66.23s WALL ( 1561 calls) s_psi : 3.08s CPU 3.05s WALL ( 1561 calls) g_psi : 0.14s CPU 0.14s WALL ( 1201 calls) cdiaghg : 22.06s CPU 22.37s WALL ( 1537 calls) cegterg:over : 3.82s CPU 3.75s WALL ( 1201 calls) cegterg:upda : 3.47s CPU 3.48s WALL ( 1201 calls) cegterg:last : 1.18s CPU 1.20s WALL ( 336 calls) cdiaghg:chol : 1.28s CPU 1.32s WALL ( 1537 calls) cdiaghg:inve : 1.00s CPU 0.99s WALL ( 1537 calls) cdiaghg:para : 1.64s CPU 1.71s WALL ( 3074 calls) Called by h_psi: h_psi:vloc : 58.39s CPU 58.97s WALL ( 1561 calls) h_psi:vnl : 6.90s CPU 7.07s WALL ( 1561 calls) add_vuspsi : 3.42s CPU 3.53s WALL ( 1561 calls) General routines calbec : 4.78s CPU 4.86s WALL ( 1897 calls) fft : 0.18s CPU 0.17s WALL ( 449 calls) ffts : 0.04s CPU 0.03s WALL ( 116 calls) fftw : 65.87s CPU 66.51s WALL ( 399508 calls) interpolate : 0.08s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 21.58s CPU 21.98s WALL ( 400073 calls) PWSCF : 2m 6.87s CPU 2m 9.89s WALL This run was terminated on: 20:56:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=