Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:16:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 60 18 3858 1804 292 Max 101 61 19 3863 1823 294 Sum 3617 2179 651 138973 65227 10579 bravais-lattice index = 14 lattice parameter (alat) = 14.5134 a.u. unit-cell volume = 1775.9291 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 278.0000 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)= 14.513401 celldm(2)= 1.000000 celldm(3)= 0.748057 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.630025 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.630025 0.776575 0.000000 ) a(3) = ( 0.000000 0.000000 0.748057 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.811287 -0.000000 ) b(2) = ( 0.000000 1.287706 -0.000000 ) b(3) = ( 0.000000 0.000000 1.336796 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Ni 10.00 58.69340 Ni( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3740286 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.3740286 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3341991), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6683981), wk = 0.0156250 k( 4) = ( 0.0000000 0.3219265 -0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.3219265 0.3341991), wk = 0.0625000 k( 6) = ( 0.0000000 0.3219265 -0.6683981), wk = 0.0312500 k( 7) = ( 0.0000000 -0.6438531 0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.6438531 0.3341991), wk = 0.0312500 k( 9) = ( 0.0000000 -0.6438531 -0.6683981), wk = 0.0156250 k( 10) = ( 0.2500000 0.2028218 -0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.2028218 0.3341991), wk = 0.0625000 k( 12) = ( 0.2500000 0.2028218 -0.6683981), wk = 0.0312500 k( 13) = ( 0.2500000 0.5247484 -0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.5247484 0.3341991), wk = 0.0625000 k( 15) = ( 0.2500000 0.5247484 -0.6683981), wk = 0.0312500 k( 16) = ( 0.2500000 -0.4410312 0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.4410312 0.3341991), wk = 0.0625000 k( 18) = ( 0.2500000 -0.4410312 -0.6683981), wk = 0.0312500 k( 19) = ( 0.2500000 -0.1191047 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.1191047 0.3341991), wk = 0.0625000 k( 21) = ( 0.2500000 -0.1191047 -0.6683981), wk = 0.0312500 k( 22) = ( -0.5000000 -0.4056436 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.4056436 0.3341991), wk = 0.0312500 k( 24) = ( -0.5000000 -0.4056436 -0.6683981), wk = 0.0156250 k( 25) = ( -0.5000000 -0.0837171 0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 -0.0837171 0.3341991), wk = 0.0625000 k( 27) = ( -0.5000000 -0.0837171 -0.6683981), wk = 0.0312500 k( 28) = ( -0.5000000 -1.0494967 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -1.0494967 0.3341991), wk = 0.0312500 k( 30) = ( -0.5000000 -1.0494967 -0.6683981), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 10) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 12) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 15) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 17) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 18) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 22) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 25) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 26) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0625000 k( 27) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 28) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 138973 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 65227 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.66 Mb ( 472, 92) NL pseudopotentials 0.94 Mb ( 236, 260) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3860) G-vector shells 0.01 Mb ( 1955) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.65 Mb ( 472, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.73 Mb ( 260, 2, 92) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 75.92326, renormalised to 76.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 66.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 19.2 secs total energy = -516.39663416 Ry Harris-Foulkes estimate = -518.74991637 Ry estimated scf accuracy < 2.73187421 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 6.6 total cpu time spent up to now is 39.3 secs total energy = -510.17093814 Ry Harris-Foulkes estimate = -532.92875458 Ry estimated scf accuracy < 149.65564841 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-03, avg # of iterations = 5.7 total cpu time spent up to now is 58.2 secs total energy = -518.39365550 Ry Harris-Foulkes estimate = -518.45633944 Ry estimated scf accuracy < 0.60882503 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-04, avg # of iterations = 1.1 total cpu time spent up to now is 67.0 secs total energy = -518.33789593 Ry Harris-Foulkes estimate = -518.40502239 Ry estimated scf accuracy < 0.41961217 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 75.7 secs total energy = -518.33365136 Ry Harris-Foulkes estimate = -518.35589100 Ry estimated scf accuracy < 0.06342767 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-05, avg # of iterations = 5.2 total cpu time spent up to now is 89.6 secs total energy = -518.35010141 Ry Harris-Foulkes estimate = -518.35157982 Ry estimated scf accuracy < 0.00630061 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 2.8 total cpu time spent up to now is 100.6 secs total energy = -518.35106047 Ry Harris-Foulkes estimate = -518.35119857 Ry estimated scf accuracy < 0.00079854 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-06, avg # of iterations = 3.6 total cpu time spent up to now is 111.8 secs total energy = -518.35107113 Ry Harris-Foulkes estimate = -518.35114408 Ry estimated scf accuracy < 0.00042254 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-07, avg # of iterations = 2.0 total cpu time spent up to now is 121.1 secs total energy = -518.35110265 Ry Harris-Foulkes estimate = -518.35110753 Ry estimated scf accuracy < 0.00001334 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.6 total cpu time spent up to now is 134.3 secs total energy = -518.35110886 Ry Harris-Foulkes estimate = -518.35110959 Ry estimated scf accuracy < 0.00000247 Ry iteration # 11 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-09, avg # of iterations = 1.9 total cpu time spent up to now is 143.6 secs total energy = -518.35110903 Ry Harris-Foulkes estimate = -518.35110909 Ry estimated scf accuracy < 0.00000020 Ry iteration # 12 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 3.1 total cpu time spent up to now is 155.8 secs total energy = -518.35110909 Ry Harris-Foulkes estimate = -518.35110910 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 2.4 total cpu time spent up to now is 165.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8133 PWs) bands (ev): -25.2480 -25.2480 -25.2286 -25.2286 -24.8457 -24.8457 -24.8413 -24.8413 -8.9886 -8.9886 -8.9299 -8.9299 -8.7567 -8.7567 -8.7411 -8.7411 -8.6959 -8.6959 -8.6342 -8.6342 -8.5339 -8.5339 -8.5210 -8.5210 -8.3247 -8.3247 -8.2890 -8.2890 -8.2886 -8.2886 -8.2743 -8.2743 -6.5493 -6.5493 -5.8465 -5.8465 -3.0633 -3.0633 -2.9664 -2.9664 1.2686 1.2686 1.8233 1.8233 2.0436 2.0436 2.4183 2.4183 3.4624 3.4624 3.5018 3.5018 3.5677 3.5677 3.7073 3.7073 4.4711 4.4711 4.6866 4.6866 4.7404 4.7404 4.7608 4.7608 4.8710 4.8710 5.1122 5.1122 5.2560 5.2560 5.3533 5.3533 5.4444 5.4444 6.2248 6.2248 6.9984 6.9984 7.1797 7.1797 7.3218 7.3218 7.4077 7.4077 8.9249 8.9249 9.1440 9.1440 9.4412 9.4412 9.8932 9.8932 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 0.9982 0.9982 0.0000 0.0000 0.0000 0.0000 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 0.3342 ( 8136 PWs) bands (ev): -25.2451 -25.2451 -25.2314 -25.2314 -24.8451 -24.8451 -24.8419 -24.8419 -8.9883 -8.9883 -8.9469 -8.9469 -8.7548 -8.7548 -8.7368 -8.7368 -8.6895 -8.6895 -8.6585 -8.6585 -8.5352 -8.5352 -8.5149 -8.5149 -8.3332 -8.3332 -8.2991 -8.2991 -8.2918 -8.2918 -8.2769 -8.2769 -6.4104 -6.4104 -5.9156 -5.9156 -3.0654 -3.0654 -2.9970 -2.9970 1.4598 1.4598 1.7724 1.7724 2.1019 2.1019 2.3342 2.3342 3.2191 3.2191 3.4773 3.4773 3.5349 3.5349 3.5809 3.5809 4.3007 4.3007 4.5760 4.5760 4.6480 4.6480 4.7876 4.7876 4.9462 4.9462 5.2653 5.2653 5.3580 5.3580 5.4445 5.4445 5.6927 5.6927 5.7300 5.7300 7.2437 7.2437 7.4229 7.4229 7.9467 7.9467 8.1444 8.1444 8.8322 8.8322 9.1729 9.1729 9.1854 9.1854 9.5199 9.5199 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6684 ( 8166 PWs) bands (ev): -25.2382 -25.2382 -25.2382 -25.2382 -24.8435 -24.8435 -24.8435 -24.8435 -8.9754 -8.9754 -8.9754 -8.9754 -8.7383 -8.7383 -8.7383 -8.7383 -8.6904 -8.6904 -8.6904 -8.6904 -8.5216 -8.5216 -8.5216 -8.5216 -8.3291 -8.3291 -8.3291 -8.3291 -8.2809 -8.2809 -8.2809 -8.2809 -6.1297 -6.1297 -6.1297 -6.1297 -3.0475 -3.0475 -3.0475 -3.0475 1.8104 1.8104 1.8104 1.8104 2.0586 2.0586 2.0586 2.0586 3.1357 3.1357 3.1357 3.1357 3.6640 3.6640 3.6640 3.6640 4.1796 4.1796 4.1796 4.1796 4.9569 4.9569 4.9569 4.9569 5.0314 5.0314 5.0314 5.0314 5.4052 5.4052 5.4052 5.4052 5.7243 5.7243 5.7243 5.7243 7.5450 7.5450 7.5450 7.5450 8.4299 8.4299 8.4299 8.4299 9.1871 9.1871 9.1871 9.1871 9.7769 9.7769 9.7769 9.7769 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 0.0000 0.0000 0.0000 0.0000 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 0.3219-0.0000 ( 8142 PWs) bands (ev): -25.2475 -25.2475 -25.2286 -25.2286 -24.8453 -24.8453 -24.8422 -24.8422 -8.9876 -8.9876 -8.9299 -8.9299 -8.7602 -8.7602 -8.7355 -8.7355 -8.6798 -8.6798 -8.6339 -8.6339 -8.5586 -8.5586 -8.5130 -8.5130 -8.3301 -8.3301 -8.3042 -8.3042 -8.2809 -8.2809 -8.2786 -8.2786 -6.4832 -6.4832 -5.8473 -5.8473 -3.1963 -3.1963 -3.0526 -3.0526 1.5409 1.5409 1.8147 1.8147 2.1813 2.1813 2.7409 2.7409 3.3813 3.3813 3.4838 3.4838 3.5909 3.5909 3.6994 3.6994 4.5013 4.5013 4.6848 4.6848 4.6986 4.6986 4.7731 4.7731 4.8468 4.8468 4.9535 4.9535 5.2598 5.2598 5.3944 5.3944 5.4732 5.4732 6.2312 6.2312 7.0099 7.0099 7.0602 7.0602 7.3802 7.3802 7.5395 7.5395 8.0610 8.0610 8.7313 8.7313 9.0890 9.0890 9.5606 9.5606 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 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 0.3219 0.3342 ( 8174 PWs) bands (ev): -25.2447 -25.2447 -25.2313 -25.2313 -24.8449 -24.8449 -24.8427 -24.8427 -8.9870 -8.9870 -8.9461 -8.9461 -8.7610 -8.7610 -8.7291 -8.7291 -8.6767 -8.6767 -8.6491 -8.6491 -8.5592 -8.5592 -8.5127 -8.5127 -8.3384 -8.3384 -8.3170 -8.3170 -8.2885 -8.2885 -8.2688 -8.2688 -6.3650 -6.3650 -5.9157 -5.9157 -3.1707 -3.1707 -3.0690 -3.0690 1.6493 1.6493 1.8152 1.8152 2.2427 2.2427 2.6215 2.6215 3.2493 3.2493 3.4408 3.4408 3.5187 3.5187 3.5791 3.5791 4.1730 4.1730 4.4606 4.4606 4.6637 4.6637 4.8435 4.8435 5.0114 5.0114 5.2612 5.2612 5.3549 5.3549 5.4631 5.4631 5.6348 5.6348 5.8209 5.8209 6.9922 6.9922 7.2163 7.2163 7.7511 7.7511 8.1860 8.1860 8.4192 8.4192 8.7275 8.7275 9.2854 9.2854 9.6299 9.6299 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 0.0000 0.0000 0.0000 0.0000 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 0.3219-0.6684 ( 8142 PWs) bands (ev): -25.2379 -25.2379 -25.2379 -25.2379 -24.8437 -24.8437 -24.8437 -24.8437 -8.9786 -8.9786 -8.9698 -8.9698 -8.7480 -8.7480 -8.7348 -8.7348 -8.6859 -8.6859 -8.6567 -8.6567 -8.5563 -8.5563 -8.5150 -8.5150 -8.3456 -8.3456 -8.3269 -8.3269 -8.2909 -8.2909 -8.2644 -8.2644 -6.1166 -6.1166 -6.1165 -6.1165 -3.1153 -3.1153 -3.1152 -3.1152 1.8310 1.8310 1.8312 1.8312 2.3385 2.3385 2.3402 2.3402 3.2005 3.2005 3.2023 3.2023 3.5992 3.5992 3.6018 3.6018 4.0254 4.0254 4.0276 4.0276 4.9904 4.9904 4.9907 4.9907 5.1166 5.1166 5.1238 5.1238 5.4385 5.4385 5.4694 5.4694 5.6492 5.6492 5.6804 5.6804 7.1620 7.1620 7.1721 7.1721 8.2805 8.2805 8.3059 8.3059 8.9878 8.9878 8.9980 8.9980 9.5881 9.5881 9.5912 9.5912 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6439 0.0000 ( 8162 PWs) bands (ev): -25.2471 -25.2471 -25.2285 -25.2285 -24.8441 -24.8441 -24.8440 -24.8440 -8.9860 -8.9860 -8.9311 -8.9311 -8.7613 -8.7613 -8.7286 -8.7286 -8.6754 -8.6754 -8.6356 -8.6356 -8.5457 -8.5457 -8.5353 -8.5353 -8.3247 -8.3247 -8.3226 -8.3226 -8.2803 -8.2803 -8.2771 -8.2771 -6.4177 -6.4177 -5.8497 -5.8497 -3.3196 -3.3196 -3.1349 -3.1349 1.7469 1.7469 1.8235 1.8235 2.4308 2.4308 3.0283 3.0283 3.3110 3.3110 3.4945 3.4945 3.6361 3.6361 3.7372 3.7372 4.5429 4.5429 4.6440 4.6440 4.6901 4.6901 4.7727 4.7727 4.7774 4.7774 4.8533 4.8533 5.2624 5.2624 5.4263 5.4263 5.6876 5.6876 6.2347 6.2347 6.3711 6.3711 6.7041 6.7041 7.0604 7.0604 7.7840 7.7840 7.8143 7.8143 9.0129 9.0129 9.1547 9.1547 9.3649 9.3649 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 0.9963 0.9963 0.0119 0.0119 0.0000 0.0000 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 = 0.0000-0.6439 0.3342 ( 8160 PWs) bands (ev): -25.2443 -25.2443 -25.2312 -25.2312 -24.8441 -24.8441 -24.8440 -24.8440 -8.9852 -8.9852 -8.9469 -8.9469 -8.7630 -8.7630 -8.7217 -8.7217 -8.6703 -8.6703 -8.6471 -8.6471 -8.5494 -8.5494 -8.5355 -8.5355 -8.3365 -8.3365 -8.3300 -8.3300 -8.2839 -8.2839 -8.2695 -8.2695 -6.3207 -6.3207 -5.9174 -5.9174 -3.2683 -3.2683 -3.1375 -3.1375 1.7606 1.7606 1.8615 1.8615 2.5154 2.5154 2.9516 2.9516 3.2234 3.2234 3.4245 3.4245 3.5124 3.5124 3.5783 3.5783 4.0590 4.0590 4.3343 4.3343 4.6811 4.6811 4.9519 4.9519 5.0987 5.0987 5.2575 5.2575 5.3263 5.3263 5.5583 5.5583 5.6410 5.6410 5.8902 5.8902 6.6859 6.6859 6.7038 6.7038 6.9908 6.9908 8.0315 8.0315 8.4860 8.4860 8.8897 8.8897 8.9298 8.9298 9.6819 9.6819 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.6439-0.6684 ( 8152 PWs) bands (ev): -25.2376 -25.2376 -25.2376 -25.2376 -24.8440 -24.8440 -24.8440 -24.8440 -8.9737 -8.9737 -8.9737 -8.9737 -8.7423 -8.7423 -8.7423 -8.7423 -8.6585 -8.6585 -8.6585 -8.6585 -8.5457 -8.5457 -8.5457 -8.5457 -8.3422 -8.3422 -8.3422 -8.3422 -8.2742 -8.2742 -8.2742 -8.2742 -6.1050 -6.1050 -6.1050 -6.1050 -3.1783 -3.1783 -3.1783 -3.1783 1.8561 1.8561 1.8561 1.8561 2.6741 2.6741 2.6741 2.6741 3.2572 3.2572 3.2572 3.2572 3.4959 3.4959 3.4959 3.4959 3.8920 3.8920 3.8920 3.8920 5.0233 5.0233 5.0233 5.0233 5.2737 5.2737 5.2737 5.2737 5.4860 5.4860 5.4860 5.4860 5.7001 5.7001 5.7001 5.7001 6.6999 6.6999 6.6999 6.6999 7.5237 7.5237 7.5237 7.5237 9.1981 9.1981 9.1981 9.1981 9.5469 9.5469 9.5469 9.5469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2028-0.0000 ( 8142 PWs) bands (ev): -25.2475 -25.2475 -25.2286 -25.2286 -24.8453 -24.8453 -24.8422 -24.8422 -8.9876 -8.9876 -8.9299 -8.9299 -8.7602 -8.7602 -8.7355 -8.7355 -8.6798 -8.6798 -8.6339 -8.6339 -8.5586 -8.5586 -8.5130 -8.5130 -8.3301 -8.3301 -8.3042 -8.3042 -8.2809 -8.2809 -8.2786 -8.2786 -6.4832 -6.4832 -5.8473 -5.8473 -3.1963 -3.1963 -3.0526 -3.0526 1.5409 1.5409 1.8147 1.8147 2.1813 2.1813 2.7409 2.7409 3.3813 3.3813 3.4838 3.4838 3.5909 3.5909 3.6994 3.6994 4.5013 4.5013 4.6848 4.6848 4.6986 4.6986 4.7731 4.7731 4.8468 4.8468 4.9535 4.9535 5.2598 5.2598 5.3944 5.3944 5.4732 5.4732 6.2312 6.2312 7.0099 7.0099 7.0602 7.0602 7.3802 7.3802 7.5395 7.5395 8.0610 8.0610 8.7313 8.7313 9.0890 9.0890 9.5606 9.5606 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2028 0.3342 ( 8174 PWs) bands (ev): -25.2447 -25.2447 -25.2313 -25.2313 -24.8449 -24.8449 -24.8427 -24.8427 -8.9870 -8.9870 -8.9461 -8.9461 -8.7610 -8.7610 -8.7291 -8.7291 -8.6767 -8.6767 -8.6491 -8.6491 -8.5592 -8.5592 -8.5127 -8.5127 -8.3384 -8.3384 -8.3170 -8.3170 -8.2885 -8.2885 -8.2688 -8.2688 -6.3650 -6.3650 -5.9157 -5.9157 -3.1707 -3.1707 -3.0690 -3.0690 1.6493 1.6493 1.8152 1.8152 2.2427 2.2427 2.6215 2.6215 3.2493 3.2493 3.4408 3.4408 3.5187 3.5187 3.5791 3.5791 4.1730 4.1730 4.4606 4.4606 4.6637 4.6637 4.8435 4.8435 5.0114 5.0114 5.2612 5.2612 5.3549 5.3549 5.4631 5.4631 5.6348 5.6348 5.8209 5.8209 6.9922 6.9922 7.2163 7.2163 7.7511 7.7511 8.1860 8.1860 8.4192 8.4192 8.7275 8.7275 9.2854 9.2854 9.6299 9.6299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2028-0.6684 ( 8142 PWs) bands (ev): -25.2379 -25.2379 -25.2379 -25.2379 -24.8437 -24.8437 -24.8437 -24.8437 -8.9786 -8.9786 -8.9698 -8.9698 -8.7480 -8.7480 -8.7348 -8.7348 -8.6859 -8.6859 -8.6567 -8.6567 -8.5563 -8.5563 -8.5150 -8.5150 -8.3456 -8.3456 -8.3269 -8.3269 -8.2909 -8.2909 -8.2644 -8.2644 -6.1166 -6.1166 -6.1165 -6.1165 -3.1153 -3.1153 -3.1152 -3.1152 1.8310 1.8310 1.8312 1.8312 2.3385 2.3385 2.3402 2.3402 3.2005 3.2005 3.2023 3.2023 3.5992 3.5992 3.6018 3.6018 4.0254 4.0254 4.0276 4.0276 4.9904 4.9904 4.9907 4.9907 5.1166 5.1166 5.1238 5.1238 5.4385 5.4385 5.4694 5.4694 5.6491 5.6491 5.6804 5.6804 7.1620 7.1620 7.1721 7.1721 8.2805 8.2805 8.3059 8.3059 8.9878 8.9878 8.9980 8.9980 9.5881 9.5881 9.5912 9.5912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5247-0.0000 ( 8171 PWs) bands (ev): -25.2471 -25.2471 -25.2285 -25.2285 -24.8442 -24.8442 -24.8440 -24.8440 -8.9861 -8.9861 -8.9311 -8.9311 -8.7619 -8.7619 -8.7277 -8.7277 -8.6758 -8.6758 -8.6355 -8.6355 -8.5447 -8.5447 -8.5363 -8.5363 -8.3244 -8.3244 -8.3228 -8.3228 -8.2829 -8.2829 -8.2745 -8.2745 -6.4179 -6.4179 -5.8495 -5.8495 -3.3196 -3.3196 -3.1350 -3.1350 1.7481 1.7481 1.8240 1.8240 2.4311 2.4311 2.9898 2.9898 3.3494 3.3494 3.4908 3.4908 3.6453 3.6453 3.7731 3.7731 4.4472 4.4472 4.6566 4.6566 4.6936 4.6936 4.7728 4.7728 4.7895 4.7895 4.8598 4.8598 5.2632 5.2632 5.4265 5.4265 5.6833 5.6833 6.2376 6.2376 6.3614 6.3614 6.7382 6.7382 7.0663 7.0663 7.8349 7.8349 7.9397 7.9397 8.4300 8.4300 9.2629 9.2629 9.6727 9.6727 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 0.9955 0.9955 0.0240 0.0240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5247 0.3342 ( 8166 PWs) bands (ev): -25.2443 -25.2443 -25.2312 -25.2312 -24.8441 -24.8441 -24.8440 -24.8440 -8.9852 -8.9852 -8.9469 -8.9469 -8.7637 -8.7637 -8.7195 -8.7195 -8.6721 -8.6721 -8.6472 -8.6472 -8.5463 -8.5463 -8.5381 -8.5381 -8.3366 -8.3366 -8.3298 -8.3298 -8.2841 -8.2841 -8.2694 -8.2694 -6.3207 -6.3207 -5.9173 -5.9173 -3.2681 -3.2681 -3.1377 -3.1377 1.7587 1.7587 1.8617 1.8617 2.5151 2.5151 2.9503 2.9503 3.2930 3.2930 3.4016 3.4016 3.4526 3.4526 3.5746 3.5746 4.0695 4.0695 4.3327 4.3327 4.7035 4.7035 4.9517 4.9517 5.1029 5.1029 5.2397 5.2397 5.3441 5.3441 5.5608 5.5608 5.6382 5.6382 5.8924 5.8924 6.6527 6.6527 6.6885 6.6885 6.9706 6.9706 7.9709 7.9709 8.4367 8.4367 9.1695 9.1695 9.5549 9.5550 9.6387 9.6388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5247-0.6684 ( 8154 PWs) bands (ev): -25.2376 -25.2376 -25.2376 -25.2376 -24.8440 -24.8440 -24.8440 -24.8440 -8.9761 -8.9761 -8.9716 -8.9716 -8.7534 -8.7534 -8.7248 -8.7248 -8.6771 -8.6771 -8.6456 -8.6456 -8.5507 -8.5507 -8.5411 -8.5411 -8.3442 -8.3442 -8.3403 -8.3403 -8.2749 -8.2749 -8.2735 -8.2735 -6.1052 -6.1052 -6.1048 -6.1048 -3.1784 -3.1784 -3.1782 -3.1782 1.8548 1.8548 1.8548 1.8548 2.6694 2.6694 2.6778 2.6778 3.2544 3.2544 3.2570 3.2570 3.5036 3.5036 3.5165 3.5165 3.8830 3.8830 3.8864 3.8864 5.0136 5.0136 5.0308 5.0308 5.2733 5.2733 5.2774 5.2774 5.5034 5.5034 5.5516 5.5516 5.5962 5.5962 5.6402 5.6402 6.7334 6.7334 6.7532 6.7532 7.5623 7.5623 7.5780 7.5780 8.9133 8.9133 8.9165 8.9165 9.9052 9.9052 9.9132 9.9132 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4410 0.0000 ( 8182 PWs) bands (ev): -25.2472 -25.2472 -25.2290 -25.2290 -24.8453 -24.8453 -24.8423 -24.8423 -8.9873 -8.9873 -8.9328 -8.9328 -8.7649 -8.7649 -8.7353 -8.7353 -8.6678 -8.6678 -8.6466 -8.6466 -8.5635 -8.5635 -8.5076 -8.5076 -8.3323 -8.3323 -8.3066 -8.3066 -8.2844 -8.2844 -8.2760 -8.2760 -6.4279 -6.4279 -5.8839 -5.8839 -3.1867 -3.1867 -3.0539 -3.0539 1.6599 1.6599 1.8131 1.8131 2.1457 2.1457 2.5614 2.5614 3.4156 3.4156 3.4934 3.4934 3.5213 3.5213 3.6582 3.6582 4.4909 4.4909 4.5948 4.5948 4.6728 4.6728 4.7097 4.7097 4.7858 4.7858 4.8614 4.8614 5.2600 5.2600 5.3693 5.3693 5.4565 5.4565 6.2421 6.2421 7.1423 7.1423 7.2793 7.2793 7.6469 7.6469 7.7588 7.7588 8.4897 8.4897 9.2686 9.2686 9.3928 9.3928 9.6310 9.6313 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 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4410 0.3342 ( 8162 PWs) bands (ev): -25.2444 -25.2444 -25.2316 -25.2316 -24.8448 -24.8448 -24.8427 -24.8427 -8.9881 -8.9881 -8.9488 -8.9488 -8.7785 -8.7785 -8.7213 -8.7213 -8.6743 -8.6743 -8.6494 -8.6494 -8.5554 -8.5554 -8.5134 -8.5134 -8.3405 -8.3405 -8.3127 -8.3127 -8.2900 -8.2900 -8.2694 -8.2694 -6.3260 -6.3260 -5.9364 -5.9364 -3.1620 -3.1620 -3.0691 -3.0691 1.6053 1.6053 1.7750 1.7750 2.2032 2.2032 2.6291 2.6291 3.2763 3.2763 3.4247 3.4247 3.5172 3.5172 3.5701 3.5701 4.1650 4.1650 4.4048 4.4048 4.6927 4.6927 4.8547 4.8547 5.0179 5.0179 5.2447 5.2447 5.3513 5.3513 5.4682 5.4682 5.6057 5.6057 5.8938 5.8938 6.9441 6.9441 7.1623 7.1623 7.7638 7.7638 8.2091 8.2091 8.6003 8.6003 8.8484 8.8484 9.4922 9.4922 9.7592 9.7592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4410-0.6684 ( 8176 PWs) bands (ev): -25.2379 -25.2379 -25.2379 -25.2379 -24.8438 -24.8438 -24.8438 -24.8438 -8.9847 -8.9847 -8.9710 -8.9710 -8.7753 -8.7753 -8.7361 -8.7361 -8.6572 -8.6572 -8.6548 -8.6548 -8.5542 -8.5542 -8.5205 -8.5205 -8.3458 -8.3458 -8.3234 -8.3234 -8.2916 -8.2916 -8.2635 -8.2635 -6.1073 -6.1073 -6.1071 -6.1071 -3.1108 -3.1108 -3.1105 -3.1105 1.6580 1.6580 1.6586 1.6586 2.4073 2.4073 2.4115 2.4115 3.2762 3.2762 3.2807 3.2807 3.5803 3.5803 3.5866 3.5866 4.0533 4.0533 4.0605 4.0605 4.9724 4.9724 4.9904 4.9904 5.1525 5.1525 5.1575 5.1575 5.5599 5.5599 5.5620 5.5620 5.7213 5.7213 5.7216 5.7216 6.8938 6.8938 6.8994 6.8994 8.0820 8.0820 8.0841 8.0841 8.6580 8.6580 8.6582 8.6582 9.9878 9.9878 9.9946 9.9946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1191-0.0000 ( 8159 PWs) bands (ev): -25.2476 -25.2476 -25.2290 -25.2290 -24.8457 -24.8457 -24.8414 -24.8414 -8.9876 -8.9876 -8.9330 -8.9330 -8.7544 -8.7544 -8.7427 -8.7427 -8.6925 -8.6925 -8.6423 -8.6423 -8.5382 -8.5382 -8.5175 -8.5175 -8.3239 -8.3239 -8.3032 -8.3032 -8.2836 -8.2836 -8.2744 -8.2744 -6.4940 -6.4940 -5.8794 -5.8794 -3.0557 -3.0557 -2.9682 -2.9682 1.3425 1.3425 1.8198 1.8198 2.0194 2.0194 2.3575 2.3575 3.3657 3.3657 3.4892 3.4892 3.5339 3.5339 3.6589 3.6589 4.5322 4.5322 4.6295 4.6295 4.6617 4.6617 4.7238 4.7238 4.8436 4.8436 4.9370 4.9370 5.2566 5.2566 5.3344 5.3344 5.4439 5.4439 6.2361 6.2361 7.2502 7.2502 7.3760 7.3760 7.5206 7.5206 7.9420 7.9420 9.1601 9.1601 9.3180 9.3180 9.3775 9.3775 10.0671 10.0671 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 0.9959 0.9959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1191 0.3342 ( 8174 PWs) bands (ev): -25.2448 -25.2448 -25.2317 -25.2317 -24.8450 -24.8450 -24.8420 -24.8420 -8.9882 -8.9882 -8.9497 -8.9497 -8.7726 -8.7726 -8.7236 -8.7236 -8.6969 -8.6969 -8.6513 -8.6513 -8.5337 -8.5337 -8.5179 -8.5179 -8.3357 -8.3357 -8.2989 -8.2989 -8.2918 -8.2918 -8.2761 -8.2761 -6.3709 -6.3709 -5.9335 -5.9335 -3.0590 -3.0590 -2.9976 -2.9976 1.4327 1.4327 1.7243 1.7243 2.0493 2.0493 2.3572 2.3572 3.2061 3.2061 3.4606 3.4606 3.5387 3.5387 3.6037 3.6037 4.2755 4.2755 4.5430 4.5430 4.6631 4.6631 4.7985 4.7985 4.9362 4.9362 5.2536 5.2536 5.3630 5.3630 5.4528 5.4528 5.6664 5.6664 5.8209 5.8209 7.0803 7.0803 7.5807 7.5807 7.9749 7.9749 8.0698 8.0698 9.0972 9.0972 9.2904 9.2904 9.5044 9.5044 9.6909 9.6909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1191-0.6684 ( 8164 PWs) bands (ev): -25.2381 -25.2381 -25.2381 -25.2381 -24.8435 -24.8435 -24.8435 -24.8435 -8.9782 -8.9782 -8.9782 -8.9782 -8.7569 -8.7569 -8.7569 -8.7569 -8.6700 -8.6700 -8.6700 -8.6700 -8.5255 -8.5255 -8.5255 -8.5255 -8.3295 -8.3295 -8.3295 -8.3295 -8.2787 -8.2787 -8.2787 -8.2787 -6.1188 -6.1188 -6.1188 -6.1188 -3.0446 -3.0446 -3.0446 -3.0446 1.6126 1.6126 1.6126 1.6126 2.1495 2.1495 2.1495 2.1495 3.2263 3.2263 3.2263 3.2263 3.6450 3.6450 3.6450 3.6450 4.2005 4.2005 4.2005 4.2005 4.9318 4.9318 4.9318 4.9318 5.0883 5.0883 5.0883 5.0883 5.4976 5.4976 5.4976 5.4976 5.7638 5.7638 5.7638 5.7638 7.2597 7.2597 7.2597 7.2597 8.1286 8.1286 8.1286 8.1286 9.3623 9.3623 9.3623 9.3623 9.7615 9.7615 9.7615 9.7615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4056 0.0000 ( 8162 PWs) bands (ev): -25.2471 -25.2471 -25.2285 -25.2285 -24.8441 -24.8441 -24.8440 -24.8440 -8.9860 -8.9860 -8.9311 -8.9311 -8.7613 -8.7613 -8.7286 -8.7286 -8.6754 -8.6754 -8.6356 -8.6356 -8.5457 -8.5457 -8.5353 -8.5353 -8.3247 -8.3247 -8.3226 -8.3226 -8.2803 -8.2803 -8.2771 -8.2771 -6.4177 -6.4177 -5.8497 -5.8497 -3.3196 -3.3196 -3.1349 -3.1349 1.7469 1.7469 1.8235 1.8235 2.4308 2.4308 3.0283 3.0283 3.3110 3.3110 3.4945 3.4945 3.6361 3.6361 3.7372 3.7372 4.5429 4.5429 4.6440 4.6440 4.6901 4.6901 4.7727 4.7727 4.7774 4.7774 4.8533 4.8533 5.2624 5.2624 5.4263 5.4263 5.6876 5.6876 6.2347 6.2347 6.3711 6.3711 6.7041 6.7041 7.0604 7.0604 7.7840 7.7840 7.8143 7.8143 9.0129 9.0129 9.1547 9.1547 9.3649 9.3649 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 0.9963 0.9963 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4056 0.3342 ( 8160 PWs) bands (ev): -25.2443 -25.2443 -25.2312 -25.2312 -24.8441 -24.8441 -24.8440 -24.8440 -8.9852 -8.9852 -8.9469 -8.9469 -8.7630 -8.7630 -8.7217 -8.7217 -8.6703 -8.6703 -8.6471 -8.6471 -8.5494 -8.5494 -8.5355 -8.5355 -8.3365 -8.3365 -8.3300 -8.3300 -8.2839 -8.2839 -8.2695 -8.2695 -6.3207 -6.3207 -5.9174 -5.9174 -3.2683 -3.2683 -3.1375 -3.1375 1.7606 1.7606 1.8615 1.8615 2.5154 2.5154 2.9516 2.9516 3.2234 3.2234 3.4246 3.4246 3.5124 3.5124 3.5783 3.5783 4.0590 4.0590 4.3343 4.3343 4.6811 4.6811 4.9519 4.9519 5.0987 5.0987 5.2575 5.2575 5.3263 5.3263 5.5583 5.5583 5.6410 5.6410 5.8902 5.8902 6.6859 6.6859 6.7038 6.7038 6.9908 6.9908 8.0315 8.0315 8.4861 8.4861 8.8897 8.8897 8.9298 8.9298 9.6819 9.6819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4056-0.6684 ( 8152 PWs) bands (ev): -25.2376 -25.2376 -25.2376 -25.2376 -24.8440 -24.8440 -24.8440 -24.8440 -8.9737 -8.9737 -8.9737 -8.9737 -8.7423 -8.7423 -8.7423 -8.7423 -8.6585 -8.6585 -8.6585 -8.6585 -8.5457 -8.5457 -8.5457 -8.5457 -8.3422 -8.3422 -8.3422 -8.3422 -8.2742 -8.2742 -8.2742 -8.2742 -6.1050 -6.1050 -6.1050 -6.1050 -3.1783 -3.1783 -3.1783 -3.1783 1.8561 1.8561 1.8561 1.8561 2.6741 2.6741 2.6741 2.6741 3.2572 3.2572 3.2572 3.2572 3.4959 3.4959 3.4959 3.4959 3.8920 3.8920 3.8920 3.8920 5.0233 5.0233 5.0233 5.0233 5.2737 5.2737 5.2737 5.2737 5.4860 5.4860 5.4860 5.4860 5.7001 5.7001 5.7001 5.7001 6.6999 6.6999 6.6999 6.6999 7.5237 7.5237 7.5237 7.5237 9.1981 9.1981 9.1981 9.1981 9.5469 9.5469 9.5469 9.5469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0837 0.0000 ( 8182 PWs) bands (ev): -25.2472 -25.2472 -25.2290 -25.2290 -24.8453 -24.8453 -24.8423 -24.8423 -8.9873 -8.9873 -8.9328 -8.9328 -8.7649 -8.7649 -8.7353 -8.7353 -8.6678 -8.6678 -8.6466 -8.6466 -8.5635 -8.5635 -8.5076 -8.5076 -8.3323 -8.3323 -8.3066 -8.3066 -8.2844 -8.2844 -8.2760 -8.2760 -6.4279 -6.4279 -5.8839 -5.8839 -3.1867 -3.1867 -3.0539 -3.0539 1.6599 1.6599 1.8131 1.8131 2.1457 2.1457 2.5614 2.5614 3.4156 3.4156 3.4934 3.4934 3.5213 3.5213 3.6582 3.6582 4.4909 4.4909 4.5948 4.5948 4.6728 4.6728 4.7097 4.7097 4.7858 4.7858 4.8614 4.8614 5.2600 5.2600 5.3693 5.3693 5.4565 5.4565 6.2421 6.2421 7.1423 7.1423 7.2793 7.2793 7.6469 7.6469 7.7588 7.7588 8.4897 8.4897 9.2686 9.2686 9.3927 9.3928 9.5322 9.6313 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 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0837 0.3342 ( 8162 PWs) bands (ev): -25.2444 -25.2444 -25.2316 -25.2316 -24.8448 -24.8448 -24.8427 -24.8427 -8.9881 -8.9881 -8.9488 -8.9488 -8.7785 -8.7785 -8.7213 -8.7213 -8.6743 -8.6743 -8.6494 -8.6494 -8.5554 -8.5554 -8.5134 -8.5134 -8.3405 -8.3405 -8.3127 -8.3127 -8.2900 -8.2900 -8.2694 -8.2694 -6.3260 -6.3260 -5.9364 -5.9364 -3.1620 -3.1620 -3.0691 -3.0691 1.6053 1.6053 1.7750 1.7750 2.2032 2.2032 2.6291 2.6291 3.2763 3.2763 3.4247 3.4247 3.5172 3.5172 3.5701 3.5701 4.1650 4.1650 4.4048 4.4048 4.6927 4.6927 4.8547 4.8547 5.0179 5.0179 5.2447 5.2447 5.3513 5.3513 5.4682 5.4682 5.6057 5.6057 5.8938 5.8938 6.9441 6.9441 7.1623 7.1623 7.7638 7.7638 8.2091 8.2091 8.6003 8.6003 8.8484 8.8484 9.4922 9.4922 9.7592 9.7592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0837-0.6684 ( 8176 PWs) bands (ev): -25.2379 -25.2379 -25.2379 -25.2379 -24.8438 -24.8438 -24.8438 -24.8438 -8.9847 -8.9847 -8.9710 -8.9710 -8.7753 -8.7753 -8.7361 -8.7361 -8.6572 -8.6572 -8.6548 -8.6548 -8.5542 -8.5542 -8.5205 -8.5205 -8.3458 -8.3458 -8.3234 -8.3234 -8.2916 -8.2916 -8.2635 -8.2635 -6.1073 -6.1073 -6.1071 -6.1071 -3.1108 -3.1108 -3.1105 -3.1105 1.6580 1.6580 1.6586 1.6586 2.4073 2.4073 2.4115 2.4115 3.2762 3.2762 3.2807 3.2807 3.5803 3.5803 3.5866 3.5866 4.0533 4.0533 4.0605 4.0605 4.9724 4.9724 4.9904 4.9904 5.1525 5.1525 5.1575 5.1575 5.5599 5.5599 5.5620 5.5620 5.7213 5.7213 5.7216 5.7216 6.8938 6.8938 6.8994 6.8994 8.0820 8.0820 8.0841 8.0841 8.6580 8.6580 8.6582 8.6582 9.9878 9.9878 9.9946 9.9946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0495 0.0000 ( 8132 PWs) bands (ev): -25.2472 -25.2472 -25.2294 -25.2294 -24.8456 -24.8456 -24.8414 -24.8414 -8.9864 -8.9864 -8.9362 -8.9362 -8.7517 -8.7517 -8.7424 -8.7424 -8.6917 -8.6917 -8.6494 -8.6494 -8.5431 -8.5431 -8.5142 -8.5142 -8.3229 -8.3229 -8.3147 -8.3147 -8.2806 -8.2806 -8.2743 -8.2743 -6.4323 -6.4323 -5.9192 -5.9192 -3.0475 -3.0475 -2.9706 -2.9706 1.4374 1.4374 1.8167 1.8167 2.0342 2.0342 2.2156 2.2156 3.2058 3.2058 3.5184 3.5184 3.5741 3.5741 3.6375 3.6375 4.5165 4.5165 4.5235 4.5235 4.6479 4.6479 4.7114 4.7114 4.7154 4.7154 4.8885 4.8885 5.2566 5.2566 5.3181 5.3181 5.4450 5.4450 6.2468 6.2468 7.5326 7.5326 7.6867 7.6867 7.6942 7.6942 8.7992 8.7992 9.2817 9.2817 9.3383 9.3383 9.5317 9.5317 9.6507 9.6507 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 0.9911 0.9911 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0495 0.3342 ( 8174 PWs) bands (ev): -25.2445 -25.2445 -25.2320 -25.2320 -24.8450 -24.8450 -24.8420 -24.8420 -8.9879 -8.9879 -8.9527 -8.9527 -8.7812 -8.7812 -8.7289 -8.7289 -8.6912 -8.6912 -8.6478 -8.6478 -8.5317 -8.5317 -8.5210 -8.5210 -8.3380 -8.3380 -8.2976 -8.2976 -8.2924 -8.2924 -8.2757 -8.2757 -6.3271 -6.3271 -5.9558 -5.9558 -3.0522 -3.0522 -2.9987 -2.9987 1.4971 1.4971 1.5563 1.5563 2.0030 2.0030 2.4097 2.4097 3.2754 3.2754 3.3525 3.3525 3.5592 3.5592 3.6087 3.6087 4.2648 4.2648 4.4773 4.4773 4.6715 4.6715 4.8046 4.8046 4.9705 4.9705 5.2327 5.2327 5.3638 5.3638 5.4679 5.4679 5.6162 5.6162 5.9010 5.9010 7.2760 7.2760 7.3433 7.3433 7.9511 7.9511 8.3990 8.3990 8.8525 8.8525 9.5115 9.5115 9.7997 9.7997 10.0341 10.0341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.0495-0.6684 ( 8168 PWs) bands (ev): -25.2381 -25.2381 -25.2381 -25.2381 -24.8435 -24.8435 -24.8435 -24.8435 -8.9811 -8.9811 -8.9811 -8.9811 -8.7693 -8.7693 -8.7693 -8.7693 -8.6552 -8.6552 -8.6552 -8.6552 -8.5297 -8.5297 -8.5297 -8.5297 -8.3301 -8.3301 -8.3301 -8.3301 -8.2765 -8.2765 -8.2765 -8.2765 -6.1079 -6.1079 -6.1079 -6.1079 -3.0417 -3.0417 -3.0417 -3.0417 1.4849 1.4849 1.4849 1.4849 2.1729 2.1729 2.1729 2.1729 3.3107 3.3107 3.3107 3.3107 3.6269 3.6269 3.6269 3.6269 4.2211 4.2211 4.2211 4.2211 4.9152 4.9152 4.9152 4.9152 5.1307 5.1307 5.1307 5.1307 5.6299 5.6299 5.6299 5.6299 5.8131 5.8131 5.8131 5.8131 7.0166 7.0166 7.0166 7.0166 7.8015 7.8015 7.8015 7.8015 9.7506 9.7506 9.7506 9.7506 9.8381 9.8381 9.8381 9.8381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3110 ev ! total energy = -518.35110909 Ry Harris-Foulkes estimate = -518.35110909 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -214.99496327 Ry hartree contribution = 151.48882004 Ry xc contribution = -174.86300488 Ry ewald contribution = -279.98193570 Ry smearing contrib. (-TS) = -0.00002528 Ry convergence has been achieved in 13 iterations Writing output data file K2NiAs2.save init_run : 4.90s CPU 5.09s WALL ( 1 calls) electrons : 154.96s CPU 158.08s WALL ( 1 calls) Called by init_run: wfcinit : 4.31s CPU 4.39s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 131.84s CPU 133.06s WALL ( 13 calls) sum_band : 21.04s CPU 21.98s WALL ( 13 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.11s WALL ( 14 calls) newd : 1.92s CPU 2.90s WALL ( 14 calls) mix_rho : 0.10s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.48s WALL ( 810 calls) cegterg : 125.72s CPU 126.73s WALL ( 390 calls) Called by sum_band: sum_band:bec : 2.84s CPU 2.84s WALL ( 390 calls) addusdens : 1.10s CPU 1.87s WALL ( 13 calls) Called by *egterg: h_psi : 84.20s CPU 84.96s WALL ( 1711 calls) s_psi : 6.20s CPU 6.14s WALL ( 1711 calls) g_psi : 0.16s CPU 0.17s WALL ( 1291 calls) cdiaghg : 24.58s CPU 24.85s WALL ( 1681 calls) cegterg:over : 4.71s CPU 4.69s WALL ( 1291 calls) cegterg:upda : 4.18s CPU 4.28s WALL ( 1291 calls) cegterg:last : 1.55s CPU 1.53s WALL ( 398 calls) cdiaghg:chol : 1.54s CPU 1.51s WALL ( 1681 calls) cdiaghg:inve : 1.09s CPU 1.10s WALL ( 1681 calls) cdiaghg:para : 1.94s CPU 1.91s WALL ( 3362 calls) Called by h_psi: h_psi:vloc : 71.01s CPU 71.55s WALL ( 1711 calls) h_psi:vnl : 12.89s CPU 13.09s WALL ( 1711 calls) add_vuspsi : 6.77s CPU 6.88s WALL ( 1711 calls) General routines calbec : 8.39s CPU 8.48s WALL ( 2101 calls) fft : 0.24s CPU 0.27s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 78.40s CPU 79.31s WALL ( 458388 calls) interpolate : 0.09s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 24.79s CPU 25.08s WALL ( 458914 calls) PWSCF : 2m45.43s CPU 2m51.52s WALL This run was terminated on: 19:19:18 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=