Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:42:42 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Cu.rel-pbe-dn-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 33 25 7 1787 1214 193 Max 34 26 8 1794 1232 198 Sum 1201 933 277 64417 44035 7043 bravais-lattice index = 14 lattice parameter (alat) = 7.9576 a.u. unit-cell volume = 1043.7178 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.957636 celldm(2)= 1.000000 celldm(3)= 2.071242 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.071242 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.482802 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1609340), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1609340), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1609340), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1609340), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.1609340), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.1609340), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1609340), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.1609340), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1609340), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1609340), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0370370 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0740741 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 64417 G-vectors FFT dimensions: ( 40, 40, 81) Smooth grid: 44035 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 342, 104) NL pseudopotentials 0.70 Mb ( 171, 267) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1789) G-vector shells 0.01 Mb ( 879) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.17 Mb ( 342, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.85 Mb ( 267, 2, 104) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 85.98112, renormalised to 86.00000 Starting wfc are 134 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 47.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.31E-04, avg # of iterations = 3.1 total cpu time spent up to now is 15.8 secs total energy = -840.01751039 Ry Harris-Foulkes estimate = -840.35973163 Ry estimated scf accuracy < 0.42710714 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 3.5 total cpu time spent up to now is 22.9 secs total energy = -839.81045640 Ry Harris-Foulkes estimate = -840.92854769 Ry estimated scf accuracy < 3.76464135 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-04, avg # of iterations = 4.5 total cpu time spent up to now is 30.6 secs total energy = -840.24942554 Ry Harris-Foulkes estimate = -840.33842407 Ry estimated scf accuracy < 0.28305005 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-04, avg # of iterations = 2.5 total cpu time spent up to now is 35.3 secs total energy = -840.28953661 Ry Harris-Foulkes estimate = -840.30167929 Ry estimated scf accuracy < 0.04049334 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-05, avg # of iterations = 2.4 total cpu time spent up to now is 40.2 secs total energy = -840.29500318 Ry Harris-Foulkes estimate = -840.29861036 Ry estimated scf accuracy < 0.01190259 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.5 total cpu time spent up to now is 45.4 secs total energy = -840.29678971 Ry Harris-Foulkes estimate = -840.29708398 Ry estimated scf accuracy < 0.00091935 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 4.8 total cpu time spent up to now is 52.2 secs total energy = -840.29688492 Ry Harris-Foulkes estimate = -840.29710713 Ry estimated scf accuracy < 0.00096804 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 2.0 total cpu time spent up to now is 56.6 secs total energy = -840.29697703 Ry Harris-Foulkes estimate = -840.29698108 Ry estimated scf accuracy < 0.00001587 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 3.0 total cpu time spent up to now is 62.7 secs total energy = -840.29698281 Ry Harris-Foulkes estimate = -840.29698327 Ry estimated scf accuracy < 0.00000145 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 2.0 total cpu time spent up to now is 67.1 secs total energy = -840.29698285 Ry Harris-Foulkes estimate = -840.29698297 Ry estimated scf accuracy < 0.00000041 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 71.6 secs total energy = -840.29698291 Ry Harris-Foulkes estimate = -840.29698292 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 3.4 total cpu time spent up to now is 77.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5531 PWs) bands (ev): -17.5053 -17.5053 -4.1679 -4.1679 -2.4754 -2.4754 -2.0187 -2.0187 -1.6655 -1.6655 -0.6287 -0.6287 3.1773 3.1773 5.2612 5.2612 6.1139 6.1139 6.1449 6.1449 6.2725 6.2725 6.4177 6.4177 6.4438 6.4438 6.4456 6.4456 6.4959 6.4959 6.4981 6.4981 6.6865 6.6865 6.7759 6.7759 6.8644 6.8644 6.9517 6.9517 7.3758 7.3758 7.3770 7.3770 7.4521 7.4521 7.5248 7.5248 7.5406 7.5406 7.8594 7.8594 7.9381 7.9381 7.9787 7.9787 7.9878 7.9878 8.0334 8.0334 8.1974 8.1974 8.2115 8.2115 8.3521 8.3521 8.4144 8.4144 8.4426 8.4426 8.4647 8.4647 8.5392 8.5392 8.5515 8.5515 8.6095 8.6095 9.0318 9.0318 9.4789 9.4789 10.1571 10.1571 10.2164 10.2164 10.6362 10.6362 12.1499 12.1499 12.9568 12.9568 13.0536 13.0536 13.2952 13.2952 13.3552 13.3552 14.0660 14.0660 14.6409 14.6409 14.8411 15.3921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9862 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1609 ( 5496 PWs) bands (ev): -17.5053 -17.5053 -4.1701 -4.1701 -2.5021 -2.5021 -2.0188 -2.0188 -1.5243 -1.5243 -0.7956 -0.7956 3.4777 3.4777 5.0842 5.0842 5.9359 5.9359 6.1224 6.1224 6.2729 6.2729 6.3844 6.3844 6.3917 6.3917 6.4493 6.4493 6.5465 6.5465 6.5528 6.5528 6.5919 6.5919 6.7914 6.7914 6.8897 6.8897 6.9503 6.9503 7.3799 7.3799 7.3832 7.3832 7.4513 7.4513 7.5324 7.5324 7.5433 7.5433 7.8544 7.8544 7.9324 7.9324 7.9392 7.9392 8.0155 8.0155 8.0468 8.0468 8.1991 8.1991 8.2065 8.2065 8.3105 8.3105 8.3496 8.3496 8.3969 8.3969 8.4039 8.4039 8.4495 8.4495 8.5551 8.5551 8.5769 8.5769 8.6120 8.6120 10.2085 10.2085 10.3047 10.3047 10.6260 10.6260 11.0153 11.0153 12.0633 12.0633 12.8988 12.8988 12.9701 12.9701 13.3573 13.3573 13.4137 13.4137 13.7961 13.7961 14.6483 14.6483 14.8457 14.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9923 0.9923 0.0980 0.0980 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667-0.0000 ( 5509 PWs) bands (ev): -17.4969 -17.4969 -4.1925 -4.1925 -2.5068 -2.5068 -2.1743 -2.1743 -1.3453 -1.3453 -0.6569 -0.6569 3.3646 3.3646 5.2987 5.2987 5.8988 5.8988 6.0171 6.0171 6.2792 6.2792 6.4304 6.4304 6.4752 6.4752 6.4960 6.4960 6.5238 6.5238 6.6420 6.6420 6.6852 6.6852 6.7356 6.7356 6.7898 6.7898 7.0391 7.0391 7.2225 7.2225 7.3039 7.3039 7.3854 7.3854 7.4751 7.4751 7.5760 7.5760 7.6424 7.6424 7.7971 7.7971 7.8649 7.8649 7.9488 7.9488 7.9797 7.9797 8.0048 8.0048 8.0357 8.0357 8.1801 8.1801 8.3377 8.3377 8.3998 8.3998 8.4592 8.4592 8.4955 8.4955 8.6454 8.6454 9.0227 9.0227 9.0598 9.0598 9.6568 9.6568 9.7572 9.7572 10.2887 10.2887 10.8995 10.8995 12.0131 12.0131 12.5713 12.5713 12.8953 12.8953 12.9523 12.9523 13.9485 13.9485 14.8017 14.8017 14.9810 14.9810 15.0686 15.0687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2611 0.2611 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1667 0.1609 ( 5500 PWs) bands (ev): -17.4969 -17.4969 -4.1937 -4.1937 -2.5183 -2.5183 -2.1694 -2.1694 -1.2341 -1.2341 -0.7972 -0.7972 3.5890 3.5890 5.2341 5.2341 5.8536 5.8536 6.0142 6.0142 6.2624 6.2624 6.2850 6.2850 6.4515 6.4515 6.4853 6.4853 6.5263 6.5263 6.5909 6.5909 6.6774 6.6774 6.7321 6.7321 6.7825 6.7825 7.0480 7.0480 7.2367 7.2367 7.3139 7.3139 7.3913 7.3913 7.4881 7.4881 7.6005 7.6005 7.6548 7.6548 7.7770 7.7770 7.8579 7.8579 7.9110 7.9110 7.9953 7.9953 8.0094 8.0094 8.0389 8.0389 8.1787 8.1787 8.3246 8.3246 8.3640 8.3640 8.4220 8.4220 8.4847 8.4847 8.5658 8.5658 8.6534 8.6534 9.0471 9.0471 9.4670 9.4670 10.2325 10.2325 10.9761 10.9761 11.3487 11.3487 11.9999 11.9999 12.7962 12.7962 12.9111 12.9111 13.3740 13.3740 13.8308 13.8308 13.8973 13.8973 14.4976 14.4976 14.6538 14.6538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9565 0.9565 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 5507 PWs) bands (ev): -17.4799 -17.4799 -4.2639 -4.2639 -2.6316 -2.6316 -2.1332 -2.1332 -0.9037 -0.9037 -0.7309 -0.7309 3.7698 3.7698 4.9499 4.9499 5.4777 5.4777 6.0105 6.0105 6.3068 6.3068 6.3443 6.3443 6.4768 6.4768 6.5333 6.5333 6.5753 6.5753 6.6943 6.6943 6.7281 6.7281 6.8428 6.8428 6.9147 6.9147 6.9633 6.9633 7.0619 7.0619 7.1089 7.1089 7.1157 7.1157 7.3680 7.3680 7.4843 7.4843 7.5219 7.5219 7.6909 7.6909 7.7680 7.7680 7.8352 7.8352 7.8975 7.8975 7.9634 7.9634 8.1132 8.1132 8.1509 8.1509 8.2732 8.2732 8.3430 8.3430 8.4210 8.4210 8.5465 8.5465 8.5746 8.5746 8.7042 8.7042 9.4526 9.4526 9.5505 9.5505 9.6411 9.6411 10.5507 10.5507 10.5797 10.5797 12.0930 12.0930 12.3507 12.3507 12.8998 12.8998 13.5627 13.5627 13.6376 13.6376 14.1161 14.1161 14.1269 14.1269 15.1674 15.1674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.1609 ( 5503 PWs) bands (ev): -17.4799 -17.4799 -4.2636 -4.2636 -2.6263 -2.6263 -2.1376 -2.1376 -0.9321 -0.9321 -0.7139 -0.7139 3.8780 3.8780 5.1944 5.1944 5.3270 5.3270 5.9539 5.9539 6.0748 6.0748 6.3405 6.3405 6.4242 6.4242 6.5607 6.5607 6.5734 6.5734 6.7189 6.7189 6.7277 6.7277 6.8039 6.8039 6.9270 6.9270 6.9694 6.9694 7.0588 7.0588 7.0757 7.0757 7.1377 7.1377 7.3562 7.3562 7.4797 7.4797 7.5202 7.5202 7.7085 7.7085 7.7743 7.7743 7.8391 7.8391 7.9280 7.9280 7.9672 7.9672 8.1121 8.1121 8.1443 8.1443 8.2419 8.2419 8.3246 8.3246 8.4163 8.4163 8.5040 8.5040 8.5746 8.5746 8.5976 8.5976 9.0765 9.0765 9.6290 9.6290 10.0587 10.0587 10.2136 10.2136 11.4773 11.4773 12.1186 12.1186 12.3529 12.3529 13.0116 13.0116 13.4795 13.4795 13.9163 13.9163 14.0643 14.0643 14.3322 14.3322 15.0143 15.0143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9887 0.9887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 5506 PWs) bands (ev): -17.4714 -17.4714 -4.3100 -4.3100 -2.6815 -2.6815 -2.0625 -2.0625 -0.8105 -0.8105 -0.6603 -0.6603 3.9744 3.9744 4.6091 4.6091 5.2816 5.2816 6.1907 6.1907 6.2139 6.2139 6.3457 6.3457 6.4490 6.4490 6.5125 6.5125 6.6497 6.6497 6.7384 6.7384 6.7691 6.7691 6.7992 6.7992 6.8989 6.8989 6.9729 6.9729 7.0188 7.0188 7.0738 7.0738 7.1908 7.1908 7.3306 7.3306 7.4375 7.4375 7.4750 7.4750 7.6599 7.6599 7.6771 7.6771 7.8388 7.8388 7.8768 7.8768 7.9405 7.9405 8.1289 8.1289 8.1392 8.1392 8.2858 8.2858 8.3035 8.3035 8.3742 8.3742 8.4524 8.4524 8.5137 8.5137 8.5894 8.5894 9.0902 9.0902 9.5365 9.5365 9.7030 9.7030 10.7392 10.7392 11.0235 11.0235 12.1789 12.1789 12.3271 12.3271 12.7619 12.7619 13.1493 13.1493 13.5649 13.5649 13.6181 13.6181 14.0152 14.0152 14.7911 14.7911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1609 ( 5524 PWs) bands (ev): -17.4714 -17.4714 -4.3093 -4.3093 -2.6750 -2.6750 -2.0628 -2.0628 -0.9388 -0.9388 -0.5423 -0.5423 4.1416 4.1416 4.8008 4.8008 4.9382 4.9382 6.0962 6.0962 6.2896 6.2896 6.3458 6.3458 6.4273 6.4273 6.4757 6.4757 6.6504 6.6504 6.7316 6.7316 6.7579 6.7579 6.8766 6.8766 6.9078 6.9078 6.9787 6.9787 7.0135 7.0135 7.0263 7.0263 7.0764 7.0764 7.2645 7.2645 7.4172 7.4172 7.4910 7.4910 7.6339 7.6339 7.6692 7.6692 7.8376 7.8376 7.9343 7.9343 8.0245 8.0245 8.1216 8.1216 8.1347 8.1347 8.1961 8.1961 8.2718 8.2718 8.4173 8.4173 8.5231 8.5231 8.5482 8.5482 8.6002 8.6002 9.1494 9.1494 9.4556 9.4556 9.7679 9.7679 10.3578 10.3578 11.1368 11.1368 11.9422 11.9422 12.4890 12.4890 13.1320 13.1320 13.2812 13.2812 14.1395 14.1395 14.2047 14.2047 14.9995 14.9995 15.0186 15.0186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667-0.0000 ( 5510 PWs) bands (ev): -17.4886 -17.4886 -4.2112 -4.2112 -2.4858 -2.4858 -2.2711 -2.2711 -1.1689 -1.1689 -0.6602 -0.6602 3.5032 3.5032 5.4073 5.4073 5.8408 5.8408 5.9108 5.9108 6.1471 6.1471 6.1726 6.1726 6.4076 6.4076 6.5687 6.5687 6.6685 6.6685 6.6855 6.6855 6.6952 6.6952 6.7963 6.7963 6.8790 6.8790 7.1103 7.1103 7.1459 7.1459 7.2215 7.2215 7.3271 7.3271 7.3946 7.3946 7.5262 7.5262 7.5977 7.5977 7.6783 7.6783 7.8379 7.8379 7.8851 7.8851 7.9283 7.9283 7.9794 7.9794 8.0905 8.0905 8.2263 8.2263 8.2802 8.2802 8.3861 8.3861 8.4414 8.4414 8.5054 8.5054 8.6629 8.6629 8.8191 8.8191 9.0361 9.0361 9.5059 9.5059 9.6871 9.6871 9.9484 9.9484 11.2276 11.2276 11.5891 11.5891 12.7389 12.7389 13.0109 13.0109 13.4380 13.4380 13.9235 13.9235 14.6446 14.6446 14.8256 14.8256 15.1321 15.1321 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1667 0.1609 ( 5510 PWs) bands (ev): -17.4886 -17.4886 -4.2118 -4.2118 -2.4897 -2.4897 -2.2697 -2.2697 -1.0786 -1.0786 -0.7746 -0.7746 3.6979 3.6979 5.3427 5.3427 5.8079 5.8079 5.8599 5.8599 6.1471 6.1471 6.2303 6.2303 6.3222 6.3222 6.5085 6.5085 6.6405 6.6405 6.6883 6.6883 6.7138 6.7138 6.7682 6.7682 6.8404 6.8404 7.1128 7.1128 7.1267 7.1267 7.2596 7.2596 7.3271 7.3271 7.3673 7.3673 7.5276 7.5276 7.6400 7.6400 7.7125 7.7125 7.8545 7.8545 7.8721 7.8721 7.9286 7.9286 7.9809 7.9809 8.0979 8.0979 8.2266 8.2266 8.2789 8.2789 8.3097 8.3097 8.4140 8.4140 8.4942 8.4942 8.5465 8.5465 8.7164 8.7164 8.7806 8.7806 9.4864 9.4864 9.5667 9.5667 10.9720 10.9720 11.6020 11.6020 12.1733 12.1733 12.4357 12.4357 12.5517 12.5517 13.2500 13.2500 14.3011 14.3011 14.4344 14.4344 14.5010 14.5010 14.8187 14.8187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333-0.0000 ( 5495 PWs) bands (ev): -17.4719 -17.4719 -4.2664 -4.2664 -2.5788 -2.5788 -2.2125 -2.2125 -0.8615 -0.8615 -0.6799 -0.6799 3.8334 3.8334 5.0844 5.0844 5.4186 5.4186 5.9147 5.9147 5.9656 5.9656 6.1009 6.1009 6.3992 6.3992 6.7145 6.7145 6.7369 6.7369 6.8074 6.8074 6.8551 6.8551 6.8704 6.8704 6.9102 6.9102 6.9742 6.9742 7.0711 7.0711 7.1438 7.1438 7.1946 7.1946 7.3961 7.3961 7.4688 7.4688 7.5225 7.5225 7.6784 7.6784 7.7803 7.7803 7.8218 7.8218 7.8891 7.8891 7.9098 7.9098 8.1170 8.1170 8.1437 8.1437 8.2847 8.2847 8.3359 8.3359 8.4400 8.4400 8.5296 8.5296 8.5847 8.5847 8.7270 8.7270 8.9922 8.9922 9.4541 9.4541 9.4825 9.4825 9.6896 9.6896 10.5866 10.5866 11.8068 11.8068 12.4190 12.4190 13.0279 13.0279 13.4654 13.4654 13.7932 13.7932 14.4607 14.4607 14.6068 14.6068 15.1913 15.1913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3333 0.1609 ( 5498 PWs) bands (ev): -17.4719 -17.4719 -4.2662 -4.2662 -2.5731 -2.5731 -2.2160 -2.2160 -0.8718 -0.8718 -0.6852 -0.6852 3.9822 3.9822 5.2308 5.2308 5.2716 5.2716 5.7550 5.7550 5.9829 5.9829 6.1836 6.1836 6.3591 6.3591 6.5869 6.5869 6.7634 6.7634 6.7998 6.7998 6.8359 6.8359 6.8661 6.8661 6.9285 6.9285 6.9623 6.9623 7.0816 7.0816 7.1604 7.1604 7.1911 7.1911 7.3926 7.3926 7.4687 7.4687 7.5267 7.5267 7.7095 7.7095 7.7702 7.7702 7.8243 7.8243 7.8882 7.8882 7.9158 7.9158 8.1128 8.1128 8.1386 8.1386 8.2116 8.2116 8.2858 8.2858 8.4245 8.4245 8.4958 8.4958 8.5517 8.5517 8.6179 8.6179 9.0242 9.0242 9.0508 9.0508 9.5801 9.5801 10.0225 10.0225 11.3715 11.3715 11.6320 11.6320 12.1364 12.1364 13.4803 13.4803 13.6527 13.6527 13.8746 13.8746 14.2098 14.2098 14.6605 14.6605 15.0084 15.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.0000 ( 5484 PWs) bands (ev): -17.4636 -17.4636 -4.3029 -4.3029 -2.6318 -2.6318 -2.1357 -2.1357 -0.7142 -0.7142 -0.6929 -0.6929 4.1636 4.1636 4.5268 4.5268 5.1765 5.1765 5.9398 5.9398 6.0712 6.0712 6.1191 6.1191 6.3748 6.3748 6.7359 6.7359 6.7901 6.7901 6.8805 6.8805 6.8945 6.8945 6.9209 6.9209 6.9570 6.9570 6.9908 6.9908 7.0003 7.0003 7.0708 7.0708 7.2689 7.2689 7.3405 7.3405 7.4810 7.4810 7.5685 7.5685 7.6357 7.6357 7.6901 7.6901 7.8387 7.8387 7.8784 7.8784 8.0014 8.0014 8.0914 8.0914 8.1191 8.1191 8.1901 8.1901 8.2678 8.2678 8.4339 8.4339 8.4890 8.4890 8.5320 8.5320 8.5770 8.5770 9.1135 9.1135 9.1415 9.1415 9.5560 9.5560 9.6862 9.6862 10.5337 10.5337 11.7341 11.7341 11.8859 11.8859 12.8819 12.8819 13.3744 13.3744 13.8207 13.8207 14.6765 14.6765 14.8749 14.8749 15.6124 15.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.5000 0.1609 ( 5506 PWs) bands (ev): -17.4636 -17.4636 -4.3024 -4.3024 -2.6263 -2.6263 -2.1361 -2.1361 -0.8390 -0.8390 -0.5832 -0.5832 4.2811 4.2811 4.7591 4.7591 4.9824 4.9824 5.7205 5.7205 6.1058 6.1058 6.1484 6.1484 6.4599 6.4599 6.6484 6.6484 6.7817 6.7817 6.8456 6.8456 6.9031 6.9031 6.9511 6.9511 6.9719 6.9719 6.9885 6.9885 7.0141 7.0141 7.0671 7.0671 7.1076 7.1076 7.3808 7.3808 7.4936 7.4936 7.5490 7.5490 7.6360 7.6360 7.6545 7.6545 7.8341 7.8341 7.8660 7.8660 8.0423 8.0423 8.0602 8.0602 8.1224 8.1224 8.1704 8.1704 8.2477 8.2477 8.4399 8.4399 8.5286 8.5286 8.5511 8.5511 8.5865 8.5865 9.0016 9.0016 9.1974 9.1974 9.3105 9.3105 9.6035 9.6035 11.1505 11.1505 11.6595 11.6595 12.0181 12.0181 13.4199 13.4199 13.6493 13.6493 13.7127 13.7127 14.4471 14.4471 14.7754 14.7754 14.9060 14.9060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 5492 PWs) bands (ev): -17.4559 -17.4559 -4.2851 -4.2851 -2.5217 -2.5217 -2.2673 -2.2673 -0.8036 -0.8036 -0.5671 -0.5671 4.0653 4.0653 5.2683 5.2683 5.2753 5.2753 5.3277 5.3277 5.5071 5.5071 5.9413 5.9413 6.3460 6.3460 6.8150 6.8150 6.8868 6.8868 6.9509 6.9509 6.9969 6.9969 7.0158 7.0158 7.0635 7.0635 7.1066 7.1066 7.1269 7.1269 7.1555 7.1555 7.2365 7.2365 7.2915 7.2915 7.4945 7.4945 7.5766 7.5766 7.7653 7.7653 7.8077 7.8077 7.8656 7.8656 7.8797 7.8797 7.8924 7.8924 8.1170 8.1170 8.2009 8.2009 8.2371 8.2371 8.3793 8.3793 8.4813 8.4813 8.5073 8.5073 8.5782 8.5782 8.6862 8.6862 8.7544 8.7544 8.9223 8.9223 9.1475 9.1475 9.2604 9.2604 10.2036 10.2036 10.7127 10.7127 11.3007 11.3007 13.1429 13.1429 13.6845 13.6845 14.5707 14.5707 14.6385 14.6385 15.0125 15.0125 15.6494 15.6494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.1609 ( 5506 PWs) bands (ev): -17.4559 -17.4559 -4.2850 -4.2850 -2.5176 -2.5176 -2.2688 -2.2688 -0.7593 -0.7593 -0.6319 -0.6319 4.2518 4.2518 5.1086 5.1086 5.1395 5.1395 5.4236 5.4236 5.6380 5.6380 5.9672 5.9672 6.3977 6.3977 6.7434 6.7434 6.8234 6.8234 6.9405 6.9405 6.9696 6.9696 7.0057 7.0057 7.0531 7.0531 7.0730 7.0730 7.1364 7.1364 7.2268 7.2268 7.2895 7.2895 7.4028 7.4028 7.4844 7.4844 7.5861 7.5861 7.7644 7.7644 7.7827 7.7827 7.8352 7.8352 7.8499 7.8499 7.8854 7.8854 8.0190 8.0190 8.1178 8.1178 8.1824 8.1824 8.2043 8.2043 8.4277 8.4277 8.4990 8.4990 8.5422 8.5422 8.6139 8.6139 8.6827 8.6827 8.9052 8.9052 9.0048 9.0048 9.8633 9.8633 10.1252 10.1252 10.9370 10.9370 11.2111 11.2111 13.7280 13.7280 14.0019 14.0019 14.0497 14.0497 14.7991 14.7991 14.9309 14.9309 15.4307 15.4307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.0000 ( 5488 PWs) bands (ev): -17.4479 -17.4479 -4.3019 -4.3019 -2.5350 -2.5350 -2.2245 -2.2245 -0.7937 -0.7937 -0.5006 -0.5006 4.5564 4.5564 4.6176 4.6176 4.9909 4.9909 5.2430 5.2430 5.6493 5.6493 5.8329 5.8329 6.3771 6.3771 6.8204 6.8204 6.9467 6.9467 6.9860 6.9860 7.0157 7.0157 7.0334 7.0334 7.1381 7.1381 7.1498 7.1498 7.1932 7.1932 7.2568 7.2568 7.2972 7.2972 7.3144 7.3144 7.4631 7.4631 7.5381 7.5381 7.7267 7.7267 7.8547 7.8547 7.8794 7.8794 8.0172 8.0172 8.0327 8.0327 8.1012 8.1012 8.1199 8.1199 8.2432 8.2432 8.3858 8.3858 8.5080 8.5080 8.5540 8.5540 8.5708 8.5708 8.6016 8.6016 8.7613 8.7613 8.7810 8.7810 9.0756 9.0756 9.2592 9.2592 9.7155 9.7155 10.1230 10.1230 10.6794 10.6794 13.2418 13.2418 13.9228 13.9228 14.7857 14.7857 14.9269 14.9269 15.1309 15.1309 15.2282 15.2282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 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 = 0.3333-0.5000 0.1609 ( 5466 PWs) bands (ev): -17.4479 -17.4479 -4.3018 -4.3018 -2.5327 -2.5327 -2.2246 -2.2246 -0.7365 -0.7365 -0.5786 -0.5786 4.5820 4.5820 4.7365 4.7365 5.0420 5.0420 5.2207 5.2207 5.6213 5.6213 5.8228 5.8228 6.4815 6.4815 6.8123 6.8123 6.9077 6.9077 6.9633 6.9633 7.0056 7.0056 7.0322 7.0322 7.1145 7.1145 7.1431 7.1431 7.1892 7.1892 7.2417 7.2417 7.3436 7.3436 7.4016 7.4016 7.4952 7.4952 7.5565 7.5565 7.6555 7.6555 7.7906 7.7906 7.8750 7.8750 7.9159 7.9159 8.0012 8.0012 8.0506 8.0506 8.1025 8.1025 8.2080 8.2080 8.3291 8.3291 8.4257 8.4257 8.5097 8.5097 8.5574 8.5574 8.6111 8.6111 8.6726 8.6726 8.7845 8.7845 8.9584 8.9584 9.0060 9.0060 10.2729 10.2729 10.3626 10.3626 10.5787 10.5787 13.6352 13.6352 13.9374 13.9374 14.3857 14.3857 14.6426 14.6426 15.5383 15.5383 15.8121 15.8122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5286 0.5286 0.0015 0.0015 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 5464 PWs) bands (ev): -17.4400 -17.4400 -4.3088 -4.3088 -2.5046 -2.5046 -2.2176 -2.2176 -0.8695 -0.8695 -0.3805 -0.3805 4.8858 4.8858 4.9222 4.9222 4.9257 4.9257 4.9451 4.9451 5.0215 5.0215 5.6591 5.6591 6.4151 6.4151 6.8295 6.8295 6.9356 6.9356 7.0011 7.0011 7.0967 7.0967 7.1187 7.1187 7.1329 7.1329 7.2069 7.2069 7.2357 7.2357 7.2863 7.2863 7.3729 7.3729 7.4157 7.4157 7.5079 7.5079 7.5083 7.5083 7.7564 7.7564 7.9215 7.9215 7.9759 7.9759 7.9840 7.9840 7.9922 7.9922 8.0096 8.0096 8.3521 8.3521 8.3700 8.3700 8.4243 8.4243 8.5291 8.5291 8.6327 8.6327 8.6469 8.6469 8.7655 8.7655 8.7933 8.7933 8.8621 8.8621 8.8770 8.8770 9.0429 9.0429 9.2371 9.2371 9.2442 9.2442 10.1068 10.1068 12.7880 12.7880 14.0624 14.0624 14.4206 14.4206 14.4544 14.4544 16.2742 16.2742 16.5163 16.5163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000 0.1609 ( 5464 PWs) bands (ev): -17.4400 -17.4400 -4.3088 -4.3088 -2.5043 -2.5043 -2.2177 -2.2177 -0.8106 -0.8106 -0.4597 -0.4597 4.7261 4.7261 4.7548 4.7548 5.0821 5.0821 5.0938 5.0938 5.2453 5.2453 5.6597 5.6597 6.4806 6.4806 6.8309 6.8309 6.9354 6.9354 7.0000 7.0000 7.0823 7.0823 7.1232 7.1232 7.1307 7.1307 7.2704 7.2704 7.3005 7.3005 7.3248 7.3248 7.4108 7.4108 7.4372 7.4372 7.4779 7.4779 7.5683 7.5683 7.5686 7.5686 7.7546 7.7546 7.9760 7.9760 7.9859 7.9859 7.9935 7.9935 8.0059 8.0059 8.3403 8.3403 8.3470 8.3470 8.3738 8.3738 8.4135 8.4135 8.4726 8.4726 8.4773 8.4773 8.7461 8.7461 8.8286 8.8286 8.9303 8.9303 9.0918 9.0918 9.0920 9.0920 9.1427 9.1427 9.1923 9.1923 9.7009 9.7009 13.8246 13.8246 14.5100 14.5100 14.6359 14.6359 15.0676 15.0676 15.8371 15.8371 15.9869 15.9869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 10.2745 ev ! total energy = -840.29698291 Ry Harris-Foulkes estimate = -840.29698292 Ry estimated scf accuracy < 4.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -510.83031452 Ry hartree contribution = 361.38816416 Ry xc contribution = -311.14404300 Ry ewald contribution = -379.71058858 Ry smearing contrib. (-TS) = -0.00020099 Ry convergence has been achieved in 12 iterations Writing output data file BaxCu3Asx2.save init_run : 1.97s CPU 2.10s WALL ( 1 calls) electrons : 71.86s CPU 72.91s WALL ( 1 calls) Called by init_run: wfcinit : 1.65s CPU 1.73s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 61.26s CPU 62.13s WALL ( 13 calls) sum_band : 9.11s CPU 9.21s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.04s CPU 0.04s WALL ( 13 calls) newd : 1.48s CPU 1.50s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 540 calls) cegterg : 58.16s CPU 58.86s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.26s CPU 2.25s WALL ( 260 calls) addusdens : 0.70s CPU 0.70s WALL ( 13 calls) Called by *egterg: h_psi : 29.94s CPU 30.46s WALL ( 1125 calls) s_psi : 4.39s CPU 4.40s WALL ( 1125 calls) g_psi : 0.08s CPU 0.08s WALL ( 845 calls) cdiaghg : 17.50s CPU 17.73s WALL ( 1085 calls) cegterg:over : 2.76s CPU 2.79s WALL ( 845 calls) cegterg:upda : 2.08s CPU 2.12s WALL ( 845 calls) cegterg:last : 0.86s CPU 0.83s WALL ( 260 calls) cdiaghg:chol : 1.08s CPU 1.07s WALL ( 1085 calls) cdiaghg:inve : 0.82s CPU 0.80s WALL ( 1085 calls) cdiaghg:para : 1.36s CPU 1.41s WALL ( 2170 calls) Called by h_psi: h_psi:vloc : 21.22s CPU 21.64s WALL ( 1125 calls) h_psi:vnl : 8.55s CPU 8.68s WALL ( 1125 calls) add_vuspsi : 4.64s CPU 4.68s WALL ( 1125 calls) General routines calbec : 5.44s CPU 5.56s WALL ( 1385 calls) fft : 0.10s CPU 0.10s WALL ( 397 calls) ffts : 0.01s CPU 0.01s WALL ( 104 calls) fftw : 23.60s CPU 24.22s WALL ( 332160 calls) interpolate : 0.04s CPU 0.04s WALL ( 104 calls) Parallel routines fft_scatter : 9.76s CPU 10.22s WALL ( 332661 calls) PWSCF : 1m18.08s CPU 1m23.49s WALL This run was terminated on: 19:44: 6 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=