Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 5:56 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 Fe.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 65 51 14 2421 1637 250 Max 66 52 15 2426 1663 255 Sum 2373 1837 519 87279 59325 9073 bravais-lattice index = 14 lattice parameter (alat) = 11.1305 a.u. unit-cell volume = 1407.1673 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 11.130486 celldm(2)= 1.010187 celldm(3)= 1.010187 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 1.010187 0.000000 ) a(3) = ( 0.000000 0.000000 1.010187 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.989916 -0.000000 ) b(3) = ( 0.000000 0.000000 0.989916 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 As 5.00 74.92160 As( 1.00) Fe 8.00 55.84500 Fe( 1.00) Se 6.00 78.96000 Se( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5050934 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5050934 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.2474790), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.4949580), wk = 0.0156250 k( 4) = ( 0.0000000 0.2474790 0.2474790), wk = 0.0312500 k( 5) = ( 0.0000000 0.2474790 -0.4949580), wk = 0.0312500 k( 6) = ( 0.0000000 -0.4949580 -0.4949580), wk = 0.0156250 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.2474790), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 -0.4949580), wk = 0.0312500 k( 10) = ( 0.2500000 0.2474790 0.2474790), wk = 0.0625000 k( 11) = ( 0.2500000 0.2474790 -0.4949580), wk = 0.0625000 k( 12) = ( 0.2500000 -0.4949580 -0.4949580), wk = 0.0312500 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 14) = ( -0.5000000 0.0000000 0.2474790), wk = 0.0312500 k( 15) = ( -0.5000000 0.0000000 -0.4949580), wk = 0.0156250 k( 16) = ( -0.5000000 0.2474790 0.2474790), wk = 0.0312500 k( 17) = ( -0.5000000 0.2474790 -0.4949580), wk = 0.0312500 k( 18) = ( -0.5000000 -0.4949580 -0.4949580), wk = 0.0156250 k( 19) = ( 0.0000000 0.2474790 -0.0000000), wk = 0.0312500 k( 20) = ( 0.0000000 -0.4949580 0.0000000), wk = 0.0156250 k( 21) = ( 0.0000000 0.2474790 -0.2474790), wk = 0.0312500 k( 22) = ( 0.0000000 -0.4949580 0.2474790), wk = 0.0312500 k( 23) = ( -0.2500000 0.2474790 0.0000000), wk = 0.0625000 k( 24) = ( -0.2500000 -0.4949580 0.0000000), wk = 0.0312500 k( 25) = ( 0.2500000 0.2474790 -0.2474790), wk = 0.0625000 k( 26) = ( -0.2500000 -0.4949580 0.2474790), wk = 0.0625000 k( 27) = ( 0.5000000 0.2474790 -0.0000000), wk = 0.0312500 k( 28) = ( 0.5000000 -0.4949580 -0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 0.2474790 -0.2474790), wk = 0.0312500 k( 30) = ( 0.5000000 -0.4949580 0.2474790), wk = 0.0312500 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 0.2500000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0312500 k( 10) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 k( 12) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0156250 k( 14) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 15) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 16) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 21) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 22) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 23) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 24) = ( -0.2500000 -0.5000000 0.0000000), wk = 0.0312500 k( 25) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000 k( 26) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 27) = ( 0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 28) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 29) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 30) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0312500 Dense grid: 87279 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 59325 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 428, 92) NL pseudopotentials 0.81 Mb ( 214, 248) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2426) G-vector shells 0.01 Mb ( 1094) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.40 Mb ( 428, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.70 Mb ( 248, 2, 92) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 75.99665, renormalised to 76.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 54.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.6 secs total energy = -408.68859267 Ry Harris-Foulkes estimate = -409.98638688 Ry estimated scf accuracy < 1.60937497 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 5.1 total cpu time spent up to now is 30.4 secs total energy = -405.75302731 Ry Harris-Foulkes estimate = -415.72776997 Ry estimated scf accuracy < 56.45989811 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 3.2 total cpu time spent up to now is 43.1 secs total energy = -409.86328126 Ry Harris-Foulkes estimate = -409.87781212 Ry estimated scf accuracy < 0.04084249 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 2.8 total cpu time spent up to now is 53.4 secs total energy = -409.86790891 Ry Harris-Foulkes estimate = -409.88384899 Ry estimated scf accuracy < 0.06125637 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 62.2 secs total energy = -409.87381277 Ry Harris-Foulkes estimate = -409.87593093 Ry estimated scf accuracy < 0.00936727 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 1.4 total cpu time spent up to now is 69.2 secs total energy = -409.87483480 Ry Harris-Foulkes estimate = -409.87488967 Ry estimated scf accuracy < 0.00013182 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 4.4 total cpu time spent up to now is 83.4 secs total energy = -409.87496884 Ry Harris-Foulkes estimate = -409.87499948 Ry estimated scf accuracy < 0.00017611 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-07, avg # of iterations = 1.2 total cpu time spent up to now is 90.3 secs total energy = -409.87498039 Ry Harris-Foulkes estimate = -409.87498133 Ry estimated scf accuracy < 0.00000316 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-09, avg # of iterations = 4.0 total cpu time spent up to now is 103.6 secs total energy = -409.87498234 Ry Harris-Foulkes estimate = -409.87498260 Ry estimated scf accuracy < 0.00000158 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 1.1 total cpu time spent up to now is 110.5 secs total energy = -409.87498245 Ry Harris-Foulkes estimate = -409.87498246 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 4.0 total cpu time spent up to now is 123.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7369 PWs) bands (ev): -6.6745 -6.6745 -5.3464 -5.3464 -5.2415 -5.2415 -5.1228 -5.1228 -1.7724 -1.7724 -1.6143 -1.6143 -1.3952 -1.3952 0.2414 0.2414 3.2086 3.2086 3.6197 3.6197 3.8082 3.8082 3.8373 3.8373 3.9091 3.9091 4.2896 4.2896 4.6696 4.6696 4.8026 4.8026 4.8395 4.8395 5.1482 5.1482 5.2553 5.2553 5.3231 5.3231 6.1245 6.1245 6.3134 6.3134 6.3599 6.3599 6.6237 6.6237 7.3529 7.3529 7.4426 7.4426 7.8349 7.8349 7.9217 7.9217 8.1913 8.1913 8.4328 8.4328 8.5043 8.5043 8.5608 8.5608 8.6403 8.6403 8.6980 8.6980 8.7617 8.7617 8.7873 8.7873 8.8270 8.8270 8.8612 8.8612 9.0041 9.0041 9.1583 9.1583 10.1951 10.1951 10.1972 10.1972 10.2071 10.2071 11.5167 11.5167 11.7308 11.7308 11.7460 11.7460 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 0.9998 0.9998 0.0611 0.0611 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 0.2475 ( 7404 PWs) bands (ev): -6.5122 -6.5122 -5.5376 -5.5376 -5.2919 -5.2919 -5.1102 -5.1102 -1.7070 -1.7070 -1.5482 -1.5482 -1.2333 -1.2333 -0.1625 -0.1625 2.8856 2.8856 3.6744 3.6744 3.7509 3.7509 3.7971 3.7971 3.9718 3.9718 4.0929 4.0929 4.3431 4.3431 4.5274 4.5274 5.0519 5.0519 5.2959 5.2959 5.6287 5.6287 5.8071 5.8071 5.9745 5.9745 6.4379 6.4379 6.4832 6.4832 6.9187 6.9187 7.3250 7.3250 7.8324 7.8324 8.0153 8.0153 8.2482 8.2482 8.3192 8.3192 8.4702 8.4702 8.4854 8.4854 8.5269 8.5269 8.6162 8.6162 8.7267 8.7267 8.7873 8.7873 8.8598 8.8598 8.9468 8.9468 8.9785 8.9785 9.1069 9.1069 9.2269 9.2269 10.1169 10.1169 10.1730 10.1730 10.3983 10.3983 11.2047 11.2047 11.4037 11.4037 12.1153 12.1153 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 0.7397 0.7397 0.0004 0.0004 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 0.0000-0.4950 ( 7428 PWs) bands (ev): -6.0749 -6.0749 -6.0749 -6.0749 -5.1807 -5.1807 -5.1807 -5.1807 -1.5683 -1.5683 -1.5683 -1.5683 -0.7906 -0.7906 -0.7906 -0.7906 2.9941 2.9941 2.9941 2.9941 3.5626 3.5626 3.5626 3.5626 4.0820 4.0820 4.0820 4.0820 4.4588 4.4588 4.4588 4.4588 5.5311 5.5311 5.5311 5.5311 5.7879 5.7879 5.7879 5.7879 6.2168 6.2168 6.2168 6.2168 7.1089 7.1089 7.1089 7.1089 7.6458 7.6458 7.6458 7.6458 7.9322 7.9322 7.9322 7.9322 8.4710 8.4710 8.4710 8.4710 8.6129 8.6129 8.6129 8.6129 8.7876 8.7876 8.7876 8.7876 8.9837 8.9837 8.9837 8.9837 9.1774 9.1774 9.1774 9.1774 9.2514 9.2514 9.2514 9.2514 10.2067 10.2067 10.2067 10.2067 10.7527 10.7527 10.7527 10.7527 11.2894 11.2894 11.2894 11.2894 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 0.0157 0.0157 0.0157 0.0157 0.0001 0.0001 0.0001 0.0001 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 0.2475 0.2475 ( 7393 PWs) bands (ev): -6.4203 -6.4203 -5.4204 -5.4204 -5.3922 -5.3922 -5.1988 -5.1988 -1.8981 -1.8981 -1.7080 -1.7080 -1.1044 -1.1044 0.0166 0.0166 2.7728 2.7728 2.9349 2.9349 3.2041 3.2041 4.0260 4.0260 4.1624 4.1624 4.6061 4.6061 4.7135 4.7135 4.9943 4.9943 5.0635 5.0635 5.3891 5.3891 5.5052 5.5052 5.9401 5.9401 6.0182 6.0182 6.2599 6.2599 6.6234 6.6234 6.7699 6.7699 6.9041 6.9041 8.1183 8.1183 8.2859 8.2859 8.4200 8.4200 8.4939 8.4939 8.5495 8.5495 8.5630 8.5630 8.6077 8.6077 8.6689 8.6689 8.7127 8.7127 8.8385 8.8385 8.9034 8.9034 9.0510 9.0510 9.0763 9.0763 9.1343 9.1343 9.1629 9.1629 10.0424 10.0424 10.0716 10.0716 10.5993 10.5993 10.9826 10.9826 11.1383 11.1383 11.5719 11.5719 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 0.9943 0.9943 0.9642 0.9642 0.2750 0.2750 0.0444 0.0444 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 0.2475-0.4950 ( 7394 PWs) bands (ev): -6.0395 -6.0395 -5.9057 -5.9057 -5.3792 -5.3792 -5.1664 -5.1664 -1.7900 -1.7900 -1.6723 -1.6723 -0.9482 -0.9482 -0.3640 -0.3640 2.5837 2.5837 3.0264 3.0264 3.0844 3.0844 3.3965 3.3965 4.1315 4.1315 4.3863 4.3863 4.7729 4.7729 5.1957 5.1957 5.4061 5.4061 5.6522 5.6522 5.8388 5.8388 5.9326 5.9326 6.0803 6.0803 6.1413 6.1413 6.8908 6.8908 7.2915 7.2915 7.4986 7.4986 7.8183 7.8183 8.1387 8.1387 8.4465 8.4465 8.5005 8.5005 8.5235 8.5235 8.6469 8.6469 8.7249 8.7249 8.7872 8.7872 8.8246 8.8246 8.9501 8.9501 8.9964 8.9964 9.1167 9.1167 9.3299 9.3299 9.4079 9.4079 9.4455 9.4455 10.0838 10.0838 10.1338 10.1338 10.6638 10.6638 10.7678 10.7678 11.0581 11.0581 11.2566 11.2566 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 0.9999 0.9999 0.5804 0.5804 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4950-0.4950 ( 7420 PWs) bands (ev): -5.8529 -5.8529 -5.8529 -5.8529 -5.3853 -5.3853 -5.3853 -5.3853 -1.8868 -1.8868 -1.8868 -1.8868 -0.5461 -0.5461 -0.5461 -0.5461 2.5897 2.5897 2.5897 2.5897 3.0329 3.0329 3.0329 3.0329 4.8226 4.8226 4.8226 4.8226 5.0544 5.0544 5.0544 5.0544 5.4835 5.4835 5.4835 5.4835 5.7438 5.7438 5.7438 5.7438 6.2779 6.2779 6.2779 6.2779 7.2693 7.2693 7.2693 7.2693 7.5054 7.5054 7.5054 7.5054 8.4154 8.4154 8.4154 8.4154 8.5660 8.5660 8.5660 8.5660 8.6154 8.6154 8.6154 8.6154 8.8824 8.8824 8.8824 8.8824 9.2706 9.2706 9.2706 9.2706 9.3669 9.3669 9.3669 9.3669 9.5523 9.5523 9.5523 9.5523 10.2199 10.2199 10.2199 10.2199 10.7290 10.7290 10.7290 10.7290 10.9839 10.9839 10.9839 10.9839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 7416 PWs) bands (ev): -6.5065 -6.5065 -5.5596 -5.5596 -5.1973 -5.1973 -5.1275 -5.1275 -1.8211 -1.8211 -1.8030 -1.8030 -1.0502 -1.0502 0.0231 0.0231 2.9079 2.9079 3.0395 3.0395 3.5098 3.5098 3.5249 3.5249 3.7610 3.7610 4.2895 4.2895 4.5761 4.5761 5.1022 5.1022 5.3086 5.3086 5.5471 5.5471 5.6744 5.6744 5.7366 5.7366 6.2476 6.2476 6.5684 6.5684 6.6546 6.6546 6.8370 6.8370 7.4707 7.4707 7.5925 7.5925 7.9303 7.9303 8.1171 8.1171 8.4123 8.4123 8.5394 8.5394 8.5689 8.5689 8.5847 8.5847 8.6356 8.6356 8.6794 8.6794 8.7057 8.7057 8.7174 8.7174 8.7840 8.7840 8.9122 8.9122 9.0214 9.0214 9.1578 9.1578 10.0582 10.0582 10.3125 10.3125 10.4094 10.4094 10.9192 10.9192 11.5842 11.5842 11.8012 11.8012 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 0.9993 0.9993 0.0632 0.0632 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 = 0.2500-0.0000 0.2475 ( 7425 PWs) bands (ev): -6.3536 -6.3536 -5.5394 -5.5394 -5.3846 -5.3846 -5.1575 -5.1575 -1.7720 -1.7720 -1.7034 -1.7034 -1.0574 -1.0574 -0.3248 -0.3248 2.6097 2.6097 3.1984 3.1984 3.6216 3.6216 3.7266 3.7266 3.8260 3.8260 4.1870 4.1870 4.3580 4.3580 4.9939 4.9939 5.3018 5.3018 5.4650 5.4650 5.8605 5.8605 6.1137 6.1137 6.4009 6.4009 6.5031 6.5031 6.6869 6.6869 7.0629 7.0629 7.4810 7.4810 7.8855 7.8855 8.0454 8.0454 8.1968 8.1968 8.4278 8.4278 8.4892 8.4892 8.5810 8.5810 8.6168 8.6168 8.6444 8.6444 8.6819 8.6819 8.7309 8.7309 8.8665 8.8665 8.9060 8.9060 8.9610 8.9610 9.0685 9.0685 9.2027 9.2027 10.1128 10.1128 10.1770 10.1770 10.6457 10.6457 11.0319 11.0319 11.3579 11.3579 11.5779 11.5779 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 0.9796 0.9796 0.0025 0.0025 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 = 0.2500-0.0000-0.4950 ( 7418 PWs) bands (ev): -5.9497 -5.9497 -5.9494 -5.9494 -5.2890 -5.2890 -5.2880 -5.2880 -1.6534 -1.6534 -1.6502 -1.6502 -0.8713 -0.8713 -0.8690 -0.8690 2.8519 2.8519 2.8825 2.8825 3.4838 3.4838 3.4927 3.4927 4.0673 4.0673 4.0964 4.0964 4.6627 4.6627 4.6867 4.6867 5.6956 5.6956 5.7572 5.7572 5.9314 5.9314 5.9452 5.9452 6.4024 6.4024 6.4083 6.4083 7.1569 7.1569 7.2081 7.2081 7.7483 7.7483 7.7849 7.7849 8.2437 8.2437 8.2457 8.2457 8.4790 8.4790 8.4837 8.4837 8.5988 8.5988 8.6140 8.6140 8.6873 8.6873 8.7046 8.7046 8.7821 8.7821 8.7874 8.7874 9.0215 9.0215 9.0488 9.0488 9.1909 9.1909 9.2035 9.2035 10.0873 10.0873 10.1010 10.1010 10.6623 10.6623 10.6767 10.6767 11.0965 11.0965 11.1061 11.1061 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 0.9993 0.9993 0.9951 0.9951 0.0059 0.0059 0.0023 0.0023 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 0.2475 0.2475 ( 7415 PWs) bands (ev): -6.2766 -6.2766 -5.5566 -5.5566 -5.3164 -5.3164 -5.2064 -5.2064 -2.0095 -2.0095 -1.8628 -1.8628 -1.0641 -1.0641 -0.2636 -0.2636 2.9137 2.9137 3.0110 3.0110 3.5426 3.5426 3.9114 3.9114 4.1132 4.1132 4.2873 4.2873 4.3638 4.3638 5.1029 5.1029 5.2553 5.2553 5.5821 5.5821 5.6928 5.6928 5.9007 5.9007 5.9717 5.9717 6.6300 6.6300 6.9148 6.9148 7.0776 7.0776 7.3328 7.3328 8.0300 8.0300 8.2083 8.2083 8.3215 8.3215 8.4568 8.4568 8.4979 8.4979 8.5981 8.5981 8.6284 8.6284 8.7369 8.7369 8.7703 8.7703 8.8285 8.8285 8.8807 8.8807 9.0015 9.0015 9.0423 9.0423 9.0849 9.0849 9.1389 9.1389 10.2103 10.2103 10.2871 10.2871 10.5999 10.5999 10.8716 10.8716 11.1407 11.1407 11.2645 11.2645 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 0.9998 0.9998 0.9970 0.9970 0.9349 0.9349 0.2132 0.2132 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 0.2475-0.4950 ( 7418 PWs) bands (ev): -5.9369 -5.9369 -5.8004 -5.8004 -5.4271 -5.4271 -5.2291 -5.2291 -1.9635 -1.9635 -1.7395 -1.7395 -1.0666 -1.0666 -0.6260 -0.6260 2.7766 2.7766 2.9590 2.9590 3.4543 3.4543 3.6001 3.6001 4.1499 4.1499 4.3879 4.3879 4.7926 4.7926 5.1858 5.1858 5.4643 5.4643 5.6050 5.6050 5.6807 5.6807 5.9882 5.9882 6.1339 6.1339 6.7530 6.7530 6.9419 6.9419 7.3929 7.3929 7.6682 7.6682 8.0147 8.0147 8.2802 8.2802 8.3413 8.3413 8.4349 8.4349 8.5307 8.5307 8.5866 8.5866 8.6226 8.6226 8.6567 8.6567 8.7409 8.7409 8.8233 8.8233 8.9343 8.9343 9.0169 9.0169 9.1563 9.1563 9.2063 9.2063 9.3807 9.3807 10.0550 10.0550 10.1454 10.1454 10.6004 10.6004 10.7321 10.7321 10.7731 10.7731 11.3457 11.3457 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 0.9995 0.9995 0.0703 0.0703 0.0019 0.0019 0.0000 0.0000 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 = 0.2500-0.4950-0.4950 ( 7416 PWs) bands (ev): -5.7951 -5.7951 -5.7946 -5.7946 -5.3615 -5.3615 -5.3615 -5.3615 -2.0481 -2.0481 -2.0471 -2.0471 -0.8375 -0.8375 -0.8310 -0.8310 2.9620 2.9620 2.9751 2.9751 3.3864 3.3864 3.4191 3.4191 4.6692 4.6692 4.7742 4.7742 5.0561 5.0561 5.1288 5.1288 5.2399 5.2399 5.2606 5.2606 5.7667 5.7667 5.8554 5.8554 6.3462 6.3462 6.3826 6.3826 7.4544 7.4544 7.4588 7.4588 7.7511 7.7511 7.7556 7.7556 8.3982 8.3982 8.3992 8.3992 8.4802 8.4802 8.4823 8.4823 8.5926 8.5926 8.6008 8.6008 8.7480 8.7480 8.7593 8.7593 9.0603 9.0603 9.0801 9.0801 9.1719 9.1719 9.1720 9.1720 9.2741 9.2741 9.2839 9.2839 10.0066 10.0066 10.0100 10.0100 10.6765 10.6765 10.6830 10.6830 10.8709 10.8709 10.8863 10.8863 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 0.9887 0.9887 0.9533 0.9533 0.0234 0.0234 0.0233 0.0233 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 7440 PWs) bands (ev): -6.0639 -6.0639 -6.0639 -6.0639 -5.1323 -5.1323 -5.1323 -5.1323 -1.8841 -1.8841 -1.8841 -1.8841 -0.5011 -0.5011 -0.5011 -0.5011 2.8098 2.8098 2.8098 2.8098 3.0904 3.0904 3.0904 3.0904 3.9163 3.9163 3.9163 3.9163 4.9621 4.9621 4.9621 4.9621 5.6787 5.6787 5.6787 5.6787 6.2729 6.2729 6.2729 6.2729 6.7067 6.7067 6.7067 6.7067 6.8495 6.8495 6.8495 6.8495 7.7427 7.7427 7.7427 7.7427 8.2368 8.2368 8.2368 8.2368 8.3832 8.3832 8.3832 8.3832 8.4465 8.4465 8.4465 8.4465 8.6371 8.6371 8.6371 8.6371 8.7461 8.7461 8.7461 8.7461 8.8940 8.8940 8.8940 8.8940 9.0951 9.0951 9.0951 9.0951 10.2622 10.2622 10.2622 10.2622 11.2249 11.2249 11.2249 11.2249 11.3792 11.3792 11.3792 11.3792 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 0.8715 0.8715 0.8715 0.8715 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 0.0000 0.2475 ( 7436 PWs) bands (ev): -5.9450 -5.9450 -5.9448 -5.9448 -5.2646 -5.2646 -5.2637 -5.2637 -1.8233 -1.8233 -1.8205 -1.8205 -0.7136 -0.7136 -0.7121 -0.7121 2.6564 2.6564 2.6784 2.6784 3.5418 3.5418 3.5487 3.5487 3.8038 3.8038 3.8153 3.8153 4.8971 4.8971 4.9331 4.9331 5.8421 5.8421 5.8898 5.8898 6.2273 6.2273 6.2601 6.2601 6.5858 6.5858 6.6009 6.6009 6.9966 6.9966 7.0200 7.0200 7.7077 7.7077 7.7397 7.7397 8.2669 8.2669 8.2672 8.2672 8.4113 8.4113 8.4194 8.4194 8.5635 8.5635 8.5690 8.5690 8.6480 8.6480 8.6571 8.6571 8.7456 8.7456 8.7665 8.7665 8.9060 8.9060 8.9361 8.9361 9.1527 9.1527 9.1649 9.1649 10.3759 10.3759 10.3999 10.3999 10.7146 10.7146 10.7492 10.7492 11.2547 11.2547 11.2603 11.2603 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 0.0893 0.0893 0.0385 0.0385 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 0.0000-0.4950 ( 7396 PWs) bands (ev): -5.7254 -5.7254 -5.7253 -5.7253 -5.4991 -5.4991 -5.4975 -5.4975 -1.7124 -1.7124 -1.7086 -1.7086 -0.9665 -0.9665 -0.9643 -0.9643 2.9343 2.9343 2.9733 2.9733 2.9833 2.9833 2.9917 2.9917 4.5142 4.5142 4.5550 4.5550 4.8986 4.8986 4.9315 4.9315 5.7041 5.7041 5.7322 5.7322 5.7583 5.7583 5.7792 5.7792 7.0791 7.0791 7.0876 7.0876 7.1252 7.1252 7.1841 7.1841 7.8314 7.8314 7.8816 7.8816 8.2849 8.2849 8.2887 8.2887 8.3913 8.3913 8.4179 8.4179 8.4823 8.4823 8.4898 8.4898 8.6440 8.6440 8.6555 8.6555 8.8743 8.8743 8.8909 8.8909 9.0136 9.0136 9.0145 9.0145 9.1597 9.1597 9.1742 9.1742 10.2317 10.2317 10.2493 10.2493 10.3793 10.3793 10.4019 10.4019 10.9648 10.9648 11.0028 11.0028 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 0.9996 0.9996 0.9996 0.9996 0.0555 0.0555 0.0198 0.0198 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 0.2475 0.2475 ( 7422 PWs) bands (ev): -5.9171 -5.9171 -5.9165 -5.9165 -5.2226 -5.2226 -5.2224 -5.2224 -2.0671 -2.0671 -2.0670 -2.0670 -0.7759 -0.7759 -0.7714 -0.7714 3.2390 3.2390 3.2429 3.2429 3.5649 3.5649 3.5967 3.5967 4.0153 4.0153 4.0406 4.0406 4.4735 4.4735 4.5280 4.5280 5.7524 5.7524 5.7616 5.7616 6.1200 6.1200 6.1365 6.1365 6.5127 6.5127 6.5414 6.5414 7.0191 7.0191 7.0319 7.0319 7.8363 7.8363 7.8562 7.8562 8.3338 8.3338 8.3471 8.3471 8.4344 8.4344 8.4358 8.4358 8.5322 8.5322 8.5344 8.5344 8.6108 8.6108 8.6358 8.6358 8.8013 8.8013 8.8019 8.8019 9.0464 9.0464 9.0581 9.0581 9.1473 9.1473 9.1547 9.1547 10.4564 10.4564 10.5037 10.5037 10.6841 10.6841 10.7121 10.7121 11.0588 11.0588 11.0797 11.0797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9903 0.9903 0.1272 0.1272 0.0782 0.0782 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 0.2475-0.4950 ( 7408 PWs) bands (ev): -5.7314 -5.7314 -5.7308 -5.7308 -5.4192 -5.4192 -5.4184 -5.4184 -1.9694 -1.9694 -1.9688 -1.9688 -1.0199 -1.0199 -1.0144 -1.0144 3.1443 3.1443 3.1865 3.1865 3.3552 3.3552 3.3691 3.3691 4.4613 4.4613 4.5019 4.5019 5.0230 5.0230 5.0448 5.0448 5.5185 5.5185 5.5283 5.5283 5.6664 5.6664 5.7173 5.7173 6.8618 6.8618 6.8844 6.8844 7.3768 7.3768 7.4131 7.4131 7.8238 7.8238 7.8603 7.8603 8.2338 8.2338 8.2596 8.2596 8.3884 8.3884 8.3959 8.3959 8.5473 8.5473 8.5486 8.5486 8.6287 8.6287 8.6513 8.6513 8.7833 8.7833 8.7979 8.7979 8.9620 8.9620 8.9779 8.9779 9.5147 9.5147 9.5168 9.5168 9.9900 9.9900 9.9985 9.9985 10.3182 10.3182 10.3384 10.3384 10.9611 10.9611 10.9689 10.9689 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 =-0.5000-0.4950-0.4950 ( 7448 PWs) bands (ev): -5.7307 -5.7307 -5.7297 -5.7297 -5.3412 -5.3412 -5.3411 -5.3411 -2.1954 -2.1954 -2.1941 -2.1941 -1.0946 -1.0946 -1.0876 -1.0876 3.5720 3.5720 3.5809 3.5809 3.5811 3.5811 3.6557 3.6557 4.6227 4.6227 4.7035 4.7035 4.7461 4.7461 4.7675 4.7675 5.1411 5.1411 5.1812 5.1812 5.7296 5.7296 5.8141 5.8141 6.8159 6.8159 6.8482 6.8482 7.6482 7.6482 7.6521 7.6521 8.1868 8.1868 8.1921 8.1921 8.1962 8.1962 8.1967 8.1967 8.2594 8.2594 8.2624 8.2624 8.4084 8.4084 8.4133 8.4133 8.5240 8.5240 8.5469 8.5469 8.8149 8.8149 8.8201 8.8201 8.9405 8.9405 8.9575 8.9575 9.6941 9.6941 9.6981 9.6981 10.0478 10.0478 10.0512 10.0512 10.1425 10.1425 10.1433 10.1433 10.6660 10.6660 10.6671 10.6671 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 0.2475-0.0000 ( 7404 PWs) bands (ev): -6.5378 -6.5378 -5.5473 -5.5473 -5.2080 -5.2080 -5.1236 -5.1236 -1.9558 -1.9558 -1.4679 -1.4679 -1.0766 -1.0766 -0.2027 -0.2027 3.0024 3.0024 3.3280 3.3280 3.6978 3.6978 3.8111 3.8111 3.9548 3.9548 4.2720 4.2720 4.5554 4.5554 4.7698 4.7698 5.0044 5.0044 5.0959 5.0959 5.6063 5.6063 5.7844 5.7844 5.8977 5.8977 6.5198 6.5198 6.5614 6.5614 7.0678 7.0678 7.1471 7.1471 7.6386 7.6386 8.0349 8.0349 8.3277 8.3277 8.3956 8.3956 8.4575 8.4575 8.4807 8.4807 8.6310 8.6310 8.6522 8.6522 8.6962 8.6962 8.7518 8.7518 8.8058 8.8058 8.9109 8.9109 8.9744 8.9744 9.0825 9.0825 9.2305 9.2305 10.1772 10.1772 10.1942 10.1942 10.2545 10.2545 11.2349 11.2349 11.3119 11.3119 12.0976 12.0976 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 0.9446 0.9446 0.0003 0.0003 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 = 0.0000-0.4950 0.0000 ( 7428 PWs) bands (ev): -6.3098 -6.3098 -5.8380 -5.8380 -5.1552 -5.1552 -5.1431 -5.1431 -2.0355 -2.0355 -1.1720 -1.1720 -0.8639 -0.8639 -0.7369 -0.7369 3.0627 3.0627 3.1265 3.1265 3.3193 3.3193 3.5524 3.5524 3.6418 3.6418 4.3453 4.3453 4.8277 4.8277 4.8581 4.8581 4.9156 4.9156 5.5447 5.5447 5.8822 5.8822 5.9418 5.9418 6.0946 6.0946 6.6661 6.6661 6.7500 6.7500 7.1554 7.1554 7.5164 7.5164 7.6210 7.6210 7.7744 7.7744 8.2867 8.2867 8.3548 8.3548 8.5786 8.5786 8.6380 8.6380 8.6671 8.6671 8.7015 8.7015 8.8055 8.8055 8.8452 8.8452 8.9660 8.9660 9.1198 9.1198 9.1789 9.1789 9.2419 9.2419 9.3818 9.3818 10.0296 10.0296 10.4534 10.4534 10.5705 10.5705 10.6283 10.6283 10.9481 10.9481 11.4798 11.4798 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 0.5239 0.5239 0.0141 0.0141 0.0001 0.0001 0.0000 0.0000 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 0.2475-0.2475 ( 7393 PWs) bands (ev): -6.3463 -6.3463 -5.5463 -5.5463 -5.5326 -5.5326 -5.0522 -5.0522 -1.8905 -1.8905 -1.3079 -1.3079 -0.8082 -0.8082 -0.7660 -0.7660 3.0596 3.0596 3.0885 3.0885 3.1680 3.1680 3.5562 3.5562 4.1065 4.1065 4.1438 4.1438 4.6433 4.6433 4.9064 4.9064 5.0317 5.0317 5.4501 5.4501 5.7189 5.7189 6.0110 6.0110 6.0718 6.0718 6.4364 6.4364 6.5940 6.5940 7.6242 7.6242 7.7835 7.7835 7.8246 7.8246 8.0387 8.0387 8.3455 8.3455 8.4211 8.4211 8.5350 8.5350 8.5856 8.5856 8.6542 8.6542 8.6898 8.6898 8.7206 8.7206 8.7668 8.7668 8.8305 8.8305 9.0308 9.0308 9.0699 9.0699 9.1390 9.1390 9.3385 9.3385 10.0707 10.0707 10.2154 10.2154 10.3650 10.3650 11.1515 11.1515 11.3614 11.3614 11.3775 11.3775 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 0.9987 0.9987 0.9773 0.9773 0.2115 0.2115 0.0000 0.0000 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 = 0.0000-0.4950 0.2475 ( 7394 PWs) bands (ev): -6.1836 -6.1836 -5.7054 -5.7054 -5.4496 -5.4496 -5.1193 -5.1193 -1.9957 -1.9957 -1.5965 -1.5965 -0.7707 -0.7707 -0.4614 -0.4614 2.6546 2.6546 2.9308 2.9308 3.0736 3.0736 3.3839 3.3839 4.0963 4.0963 4.6140 4.6140 4.7693 4.7693 5.0632 5.0632 5.4829 5.4829 5.5443 5.5443 5.7764 5.7764 5.9791 5.9791 6.1785 6.1785 6.2598 6.2598 6.8733 6.8733 7.2199 7.2199 7.4852 7.4852 7.8665 7.8665 8.0956 8.0956 8.4415 8.4415 8.5038 8.5038 8.5850 8.5850 8.6575 8.6575 8.7193 8.7193 8.7935 8.7935 8.8254 8.8254 8.8722 8.8722 9.0149 9.0149 9.1052 9.1052 9.3534 9.3534 9.4070 9.4070 9.4516 9.4516 9.9620 9.9620 10.3294 10.3294 10.4100 10.4100 10.7137 10.7137 10.9268 10.9268 11.3364 11.3364 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 0.9996 0.9996 0.7632 0.7632 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2475 0.0000 ( 7425 PWs) bands (ev): -6.3814 -6.3814 -5.6136 -5.6136 -5.2136 -5.2136 -5.1822 -5.1822 -1.9845 -1.9845 -1.6767 -1.6767 -0.9353 -0.9353 -0.3129 -0.3129 2.6311 2.6311 3.1155 3.1155 3.5806 3.5806 3.7831 3.7831 3.9176 3.9176 4.2031 4.2031 4.5193 4.5193 4.8959 4.8959 5.0563 5.0563 5.6716 5.6716 5.8064 5.8064 6.0573 6.0573 6.3902 6.3902 6.5080 6.5080 6.8763 6.8763 7.0331 7.0331 7.3875 7.3875 7.7640 7.7640 8.1168 8.1168 8.3165 8.3165 8.4209 8.4209 8.4803 8.4803 8.5379 8.5379 8.6221 8.6221 8.6658 8.6658 8.6976 8.6976 8.7746 8.7746 8.7972 8.7972 8.8894 8.8894 8.9841 8.9841 9.0394 9.0394 9.2107 9.2107 10.0695 10.0695 10.2487 10.2487 10.5616 10.5616 10.9321 10.9321 11.3054 11.3054 11.5977 11.5977 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 0.9975 0.9975 0.0014 0.0014 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 =-0.2500-0.4950 0.0000 ( 7418 PWs) bands (ev): -6.1786 -6.1786 -5.7825 -5.7825 -5.2529 -5.2529 -5.1766 -5.1766 -2.0588 -2.0588 -1.5867 -1.5867 -0.7682 -0.7682 -0.7264 -0.7264 2.8306 2.8306 2.8707 2.8707 3.4679 3.4679 3.6862 3.6862 3.8931 3.8931 4.2175 4.2175 4.6105 4.6105 4.6958 4.6958 5.5160 5.5160 5.7466 5.7466 6.0531 6.0531 6.1890 6.1890 6.3493 6.3493 6.5852 6.5852 6.9704 6.9704 7.2117 7.2117 7.6273 7.6273 7.7066 7.7066 8.1919 8.1919 8.3472 8.3472 8.4277 8.4277 8.5282 8.5282 8.5933 8.5933 8.6262 8.6262 8.6398 8.6398 8.6901 8.6901 8.8282 8.8282 8.8636 8.8636 9.0201 9.0201 9.0511 9.0511 9.1893 9.1893 9.2306 9.2306 9.9309 9.9309 10.2195 10.2195 10.5330 10.5330 10.7445 10.7445 10.8781 10.8781 11.2334 11.2334 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 0.9994 0.9994 0.9942 0.9942 0.0066 0.0066 0.0003 0.0003 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 0.2475-0.2475 ( 7415 PWs) bands (ev): -6.1996 -6.1996 -5.5914 -5.5914 -5.4610 -5.4610 -5.1750 -5.1750 -1.9430 -1.9430 -1.5192 -1.5192 -0.8824 -0.8824 -0.7590 -0.7590 2.5226 2.5226 2.9114 2.9114 3.2335 3.2335 3.8854 3.8854 4.4316 4.4316 4.5581 4.5581 4.6059 4.6059 4.6760 4.6760 5.1995 5.1995 5.4503 5.4503 5.8879 5.8879 6.1980 6.1980 6.3444 6.3444 6.6955 6.6955 6.8746 6.8746 7.4683 7.4683 7.6570 7.6570 7.9432 7.9432 8.0651 8.0651 8.3490 8.3490 8.4199 8.4199 8.4810 8.4810 8.5279 8.5279 8.5717 8.5717 8.6126 8.6126 8.7000 8.7000 8.7927 8.7927 8.9039 8.9039 9.0029 9.0029 9.0487 9.0487 9.1304 9.1304 9.2859 9.2859 10.0019 10.0019 10.1989 10.1989 10.7146 10.7146 11.0767 11.0767 11.1387 11.1387 11.4067 11.4067 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 0.9998 0.9998 0.9952 0.9952 0.3354 0.3354 0.0000 0.0000 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 =-0.2500-0.4950 0.2475 ( 7418 PWs) bands (ev): -6.0681 -6.0681 -5.6818 -5.6818 -5.4274 -5.4274 -5.1718 -5.1718 -2.0895 -2.0895 -1.8070 -1.8070 -0.9078 -0.9078 -0.6417 -0.6417 2.7672 2.7672 2.9561 2.9561 3.4169 3.4169 3.7005 3.7005 4.0879 4.0879 4.4350 4.4350 4.8066 4.8066 5.2217 5.2217 5.4470 5.4470 5.5317 5.5317 5.7014 5.7014 5.8756 5.8756 6.3193 6.3193 6.8167 6.8167 6.9983 6.9983 7.3048 7.3048 7.6678 7.6678 7.8471 7.8471 8.2541 8.2541 8.3678 8.3678 8.4624 8.4624 8.5004 8.5004 8.5725 8.5725 8.6162 8.6162 8.7008 8.7008 8.7742 8.7742 8.8149 8.8149 8.9383 8.9383 9.0394 9.0394 9.1541 9.1541 9.2992 9.2992 9.3192 9.3192 9.9603 9.9603 10.2260 10.2260 10.4922 10.4922 10.7145 10.7145 10.9036 10.9036 11.1345 11.1345 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 0.9975 0.9975 0.0813 0.0813 0.0000 0.0000 0.0000 0.0000 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 0.2475-0.0000 ( 7436 PWs) bands (ev): -5.9842 -5.9842 -5.9839 -5.9839 -5.1978 -5.1978 -5.1972 -5.1972 -1.9320 -1.9320 -1.9304 -1.9304 -0.6313 -0.6313 -0.6296 -0.6296 2.6469 2.6469 2.6680 2.6680 3.5442 3.5442 3.5817 3.5817 3.8656 3.8656 3.8735 3.8735 4.8406 4.8406 4.8648 4.8648 5.8242 5.8242 5.8294 5.8294 6.2596 6.2596 6.2691 6.2691 6.6409 6.6409 6.6584 6.6584 6.9410 6.9410 6.9524 6.9524 7.7610 7.7610 7.7696 7.7696 8.2495 8.2495 8.2520 8.2520 8.4391 8.4391 8.4417 8.4417 8.5262 8.5262 8.5494 8.5494 8.6495 8.6495 8.6621 8.6621 8.7632 8.7632 8.7689 8.7689 8.8896 8.8896 8.9155 8.9155 9.1600 9.1600 9.1738 9.1738 10.3005 10.3005 10.3318 10.3318 10.8617 10.8617 10.8881 10.8881 11.2568 11.2568 11.2638 11.2638 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 0.0545 0.0545 0.0204 0.0204 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 = 0.5000-0.4950-0.0000 ( 7396 PWs) bands (ev): -5.8830 -5.8830 -5.8830 -5.8830 -5.2858 -5.2858 -5.2858 -5.2858 -1.9669 -1.9669 -1.9669 -1.9669 -0.7626 -0.7626 -0.7626 -0.7626 2.7891 2.7891 2.7891 2.7891 3.2268 3.2268 3.2268 3.2268 4.5153 4.5153 4.5153 4.5153 4.8541 4.8541 4.8541 4.8541 5.5346 5.5346 5.5346 5.5346 6.1705 6.1705 6.1705 6.1705 6.7384 6.7384 6.7384 6.7384 7.2046 7.2046 7.2046 7.2046 8.0024 8.0024 8.0024 8.0024 8.3211 8.3211 8.3211 8.3211 8.3781 8.3781 8.3781 8.3781 8.4208 8.4208 8.4208 8.4208 8.6539 8.6539 8.6539 8.6539 8.7398 8.7398 8.7398 8.7398 9.1157 9.1157 9.1157 9.1157 9.2079 9.2079 9.2079 9.2079 10.0634 10.0634 10.0634 10.0634 10.6282 10.6282 10.6282 10.6282 11.1240 11.1240 11.1240 11.1240 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 0.5982 0.5982 0.5982 0.5982 0.0017 0.0017 0.0017 0.0017 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 0.2475-0.2475 ( 7422 PWs) bands (ev): -5.8464 -5.8464 -5.8464 -5.8464 -5.3432 -5.3432 -5.3420 -5.3420 -1.8461 -1.8461 -1.8440 -1.8440 -0.8772 -0.8772 -0.8749 -0.8749 2.5737 2.5737 2.6008 2.6008 3.3925 3.3925 3.3996 3.3996 4.5071 4.5071 4.5241 4.5241 5.0860 5.0860 5.1052 5.1052 5.4906 5.4906 5.5104 5.5104 5.9555 5.9555 5.9791 5.9791 7.0016 7.0016 7.0168 7.0168 7.2660 7.2660 7.2748 7.2748 7.6592 7.6592 7.6726 7.6726 8.2394 8.2394 8.2435 8.2435 8.3668 8.3668 8.3971 8.3971 8.5494 8.5494 8.5566 8.5566 8.6239 8.6239 8.6455 8.6455 8.7951 8.7951 8.8128 8.8128 8.9995 8.9995 9.0179 9.0179 9.1328 9.1328 9.1381 9.1381 10.1170 10.1170 10.1309 10.1309 10.5499 10.5499 10.5539 10.5539 11.2743 11.2743 11.2766 11.2766 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 0.9999 0.9999 0.9995 0.9995 0.2985 0.2985 0.2229 0.2229 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 = 0.5000-0.4950 0.2475 ( 7408 PWs) bands (ev): -5.8149 -5.8149 -5.8144 -5.8144 -5.3055 -5.3055 -5.3053 -5.3053 -2.0886 -2.0886 -2.0879 -2.0879 -0.9304 -0.9304 -0.9252 -0.9252 3.0598 3.0598 3.0882 3.0882 3.4902 3.4902 3.4964 3.4964 4.5123 4.5123 4.5428 4.5428 4.9076 4.9076 4.9608 4.9608 5.4426 5.4426 5.4736 5.4736 5.7883 5.7883 5.8482 5.8482 6.8519 6.8519 6.8678 6.8678 7.2906 7.2906 7.3142 7.3142 7.9379 7.9379 7.9427 7.9427 8.2293 8.2293 8.2423 8.2423 8.3797 8.3797 8.3877 8.3877 8.5173 8.5173 8.5207 8.5207 8.6455 8.6455 8.6554 8.6554 8.7307 8.7307 8.7463 8.7463 9.0134 9.0134 9.0150 9.0150 9.4998 9.4998 9.5031 9.5031 9.9430 9.9430 9.9451 9.9451 10.4162 10.4162 10.4340 10.4340 11.0345 11.0345 11.0411 11.0411 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 0.9996 0.9996 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 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 9.1211 ev ! total energy = -409.87498246 Ry Harris-Foulkes estimate = -409.87498247 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.58819236 Ry hartree contribution = 64.24497240 Ry xc contribution = -195.29514635 Ry ewald contribution = -277.23578375 Ry smearing contrib. (-TS) = -0.00083240 Ry convergence has been achieved in 11 iterations Writing output data file FeAsSe.save init_run : 3.96s CPU 4.07s WALL ( 1 calls) electrons : 116.38s CPU 117.58s WALL ( 1 calls) Called by init_run: wfcinit : 3.65s CPU 3.70s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 102.02s CPU 103.07s WALL ( 11 calls) sum_band : 13.40s CPU 13.52s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.06s CPU 0.05s WALL ( 12 calls) newd : 0.88s CPU 0.90s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.35s WALL ( 690 calls) cegterg : 98.19s CPU 99.07s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.83s WALL ( 330 calls) addusdens : 0.48s CPU 0.49s WALL ( 11 calls) Called by *egterg: h_psi : 62.87s CPU 63.48s WALL ( 1296 calls) s_psi : 5.51s CPU 5.65s WALL ( 1296 calls) g_psi : 0.16s CPU 0.15s WALL ( 936 calls) cdiaghg : 20.19s CPU 20.38s WALL ( 1266 calls) cegterg:over : 4.50s CPU 4.52s WALL ( 936 calls) cegterg:upda : 3.34s CPU 3.41s WALL ( 936 calls) cegterg:last : 1.54s CPU 1.50s WALL ( 353 calls) cdiaghg:chol : 1.22s CPU 1.25s WALL ( 1266 calls) cdiaghg:inve : 0.92s CPU 0.91s WALL ( 1266 calls) cdiaghg:para : 1.78s CPU 1.61s WALL ( 2532 calls) Called by h_psi: h_psi:vloc : 51.78s CPU 52.39s WALL ( 1296 calls) h_psi:vnl : 10.81s CPU 10.84s WALL ( 1296 calls) add_vuspsi : 5.61s CPU 5.54s WALL ( 1296 calls) General routines calbec : 6.94s CPU 7.04s WALL ( 1626 calls) fft : 0.12s CPU 0.12s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 57.08s CPU 57.63s WALL ( 430800 calls) interpolate : 0.04s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 19.82s CPU 20.23s WALL ( 431248 calls) PWSCF : 2m 5.27s CPU 2m 8.27s WALL This run was terminated on: 13: 8: 4 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=