Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20: 6:33 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 154 73 20 11230 3629 543 Max 155 74 21 11234 3657 547 Sum 5565 2635 737 404357 131105 19603 bravais-lattice index = 14 lattice parameter (alat) = 11.7428 a.u. unit-cell volume = 2743.1844 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 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)= 11.742757 celldm(2)= 1.196653 celldm(3)= 1.657387 celldm(4)= 0.519966 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 1.196653 0.000000 ) a(3) = ( 0.000000 0.861785 1.415718 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.835664 -0.508691 ) b(3) = ( 0.000000 0.000000 0.706356 ) PseudoPot. # 1 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Br 7.00 79.90400 Br( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 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 ) ( 0.4308927 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7078588 ) 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 ) ( -0.4308927 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7078588 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2354519), wk = 0.0416667 k( 3) = ( 0.0000000 0.2089161 -0.1271728), wk = 0.0416667 k( 4) = ( 0.0000000 0.2089161 0.1082790), wk = 0.0416667 k( 5) = ( 0.0000000 0.2089161 -0.3626247), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4178322 0.2543457), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4178322 0.4897976), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.2354519), wk = 0.0833333 k( 10) = ( 0.2500000 0.2089161 -0.1271728), wk = 0.0833333 k( 11) = ( 0.2500000 0.2089161 0.1082790), wk = 0.0833333 k( 12) = ( 0.2500000 0.2089161 -0.3626247), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4178322 0.2543457), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4178322 0.4897976), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.2354519), wk = 0.0416667 k( 17) = ( -0.5000000 0.2089161 -0.1271728), wk = 0.0416667 k( 18) = ( -0.5000000 0.2089161 0.1082790), wk = 0.0416667 k( 19) = ( -0.5000000 0.2089161 -0.3626247), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4178322 0.2543457), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4178322 0.4897976), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 404357 G-vectors FFT dimensions: ( 80, 96, 128) Smooth grid: 131105 G-vectors FFT dimensions: ( 54, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 918, 116) NL pseudopotentials 1.74 Mb ( 459, 248) Each V/rho on FFT grid 0.47 Mb ( 30720) Each G-vector array 0.09 Mb ( 11231) G-vector shells 0.08 Mb ( 11034) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.50 Mb ( 918, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.88 Mb ( 248, 2, 116) Arrays for rho mixing 3.75 Mb ( 30720, 8) Initial potential from superposition of free atoms starting charge 95.95389, renormalised to 96.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 92.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 25.5 secs total energy = -527.03022620 Ry Harris-Foulkes estimate = -528.08871188 Ry estimated scf accuracy < 1.30143937 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 3.1 total cpu time spent up to now is 44.7 secs total energy = -527.31749248 Ry Harris-Foulkes estimate = -528.67869957 Ry estimated scf accuracy < 3.04770597 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 2.0 total cpu time spent up to now is 60.8 secs total energy = -527.83556460 Ry Harris-Foulkes estimate = -527.83910747 Ry estimated scf accuracy < 0.01052375 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-05, avg # of iterations = 9.8 total cpu time spent up to now is 92.3 secs total energy = -527.84135595 Ry Harris-Foulkes estimate = -527.84182341 Ry estimated scf accuracy < 0.00122310 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 3.9 total cpu time spent up to now is 109.5 secs total energy = -527.84154237 Ry Harris-Foulkes estimate = -527.84159732 Ry estimated scf accuracy < 0.00012553 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 3.0 total cpu time spent up to now is 125.8 secs total energy = -527.84157859 Ry Harris-Foulkes estimate = -527.84158621 Ry estimated scf accuracy < 0.00001846 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-08, avg # of iterations = 2.0 total cpu time spent up to now is 141.0 secs total energy = -527.84158252 Ry Harris-Foulkes estimate = -527.84158294 Ry estimated scf accuracy < 0.00000148 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 156.2 secs total energy = -527.84158290 Ry Harris-Foulkes estimate = -527.84158289 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-11, avg # of iterations = 4.0 total cpu time spent up to now is 174.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16393 PWs) bands (ev): -22.4047 -22.4047 -22.4040 -22.4040 -11.6872 -11.6872 -11.4575 -11.4575 -11.1158 -11.1158 -11.0604 -11.0604 -11.0188 -11.0188 -10.9891 -10.9891 -10.9480 -10.9480 -10.8264 -10.8264 -7.1183 -7.1183 -7.0976 -7.0976 -6.2550 -6.2550 -6.2490 -6.2490 -6.2402 -6.2402 -6.2143 -6.2143 -3.1718 -3.1718 -3.1188 -3.1188 -2.6711 -2.6711 -2.5747 -2.5747 -2.0869 -2.0869 -2.0270 -2.0270 -1.6732 -1.6732 -1.5547 -1.5547 -0.9557 -0.9557 -0.8798 -0.8798 -0.4083 -0.4083 -0.1651 -0.1651 -0.0659 -0.0659 0.1058 0.1058 0.2019 0.2019 0.3912 0.3912 0.8013 0.8013 1.1229 1.1229 1.1248 1.1248 1.2978 1.2978 1.4432 1.4432 1.5583 1.5583 1.5611 1.5611 1.6322 1.6322 1.7454 1.7454 1.9190 1.9190 2.0273 2.0273 2.0686 2.0686 2.0842 2.0842 2.2112 2.2112 2.2115 2.2115 2.4139 2.4139 4.0528 4.0528 4.3835 4.3835 6.4825 6.4825 7.6835 7.6835 7.9166 7.9166 8.6542 8.6542 8.7647 8.7647 9.5930 9.5930 9.7290 9.7290 10.0937 10.0947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2355 ( 16373 PWs) bands (ev): -22.4045 -22.4045 -22.4042 -22.4042 -11.6459 -11.6459 -11.5383 -11.5383 -11.0634 -11.0634 -11.0589 -11.0589 -11.0309 -11.0309 -10.9751 -10.9751 -10.9301 -10.9301 -10.8576 -10.8576 -7.1146 -7.1146 -7.1042 -7.1042 -6.2529 -6.2529 -6.2480 -6.2480 -6.2401 -6.2401 -6.2256 -6.2256 -3.1517 -3.1517 -3.1245 -3.1245 -2.6472 -2.6472 -2.5982 -2.5982 -2.0639 -2.0639 -2.0345 -2.0345 -1.6568 -1.6568 -1.5972 -1.5972 -0.9640 -0.9640 -0.9280 -0.9280 -0.2727 -0.2727 -0.1684 -0.1684 -0.1379 -0.1379 0.0229 0.0229 0.3413 0.3413 0.4315 0.4315 0.8493 0.8493 1.0111 1.0111 1.1965 1.1965 1.3504 1.3504 1.4454 1.4454 1.5185 1.5185 1.6001 1.6001 1.6307 1.6307 1.7023 1.7023 1.8562 1.8562 1.9553 1.9553 2.0246 2.0246 2.1015 2.1015 2.1790 2.1790 2.2478 2.2478 2.3593 2.3593 4.1269 4.1269 4.2832 4.2832 6.8786 6.8786 7.5432 7.5432 8.0308 8.0308 8.6353 8.6353 8.6813 8.6813 9.0153 9.0153 9.7442 9.7442 9.9568 9.9569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2089-0.1272 ( 16379 PWs) bands (ev): -22.4046 -22.4046 -22.4040 -22.4040 -11.6268 -11.6268 -11.5046 -11.5046 -11.1050 -11.1050 -11.0752 -11.0752 -11.0302 -11.0302 -10.9909 -10.9909 -10.9575 -10.9575 -10.8213 -10.8213 -7.1148 -7.1148 -7.1046 -7.1046 -6.2545 -6.2545 -6.2502 -6.2502 -6.2413 -6.2413 -6.2210 -6.2210 -3.1309 -3.1309 -3.1033 -3.1033 -2.6499 -2.6499 -2.5568 -2.5568 -2.0527 -2.0527 -2.0295 -2.0295 -1.6711 -1.6711 -1.5313 -1.5313 -0.9390 -0.9390 -0.8714 -0.8714 -0.3408 -0.3408 -0.1504 -0.1504 -0.1361 -0.1361 0.0051 0.0051 0.1497 0.1497 0.4155 0.4155 0.7585 0.7585 0.8935 0.8935 1.1742 1.1742 1.2716 1.2716 1.3779 1.3779 1.4617 1.4617 1.5865 1.5865 1.7148 1.7148 1.8225 1.8225 1.8661 1.8661 1.9619 1.9619 2.0673 2.0673 2.1662 2.1662 2.2891 2.2891 2.3379 2.3379 2.3992 2.3992 4.1615 4.1615 4.2341 4.2341 6.9356 6.9356 7.5549 7.5549 7.8130 7.8130 8.5807 8.5807 8.7031 8.7031 9.2108 9.2108 9.6826 9.6826 9.9625 9.9625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2089 0.1083 ( 16379 PWs) bands (ev): -22.4045 -22.4045 -22.4042 -22.4042 -11.6417 -11.6417 -11.4724 -11.4724 -11.1431 -11.1431 -11.0626 -11.0626 -11.0543 -11.0543 -10.9879 -10.9879 -10.9039 -10.9039 -10.8466 -10.8466 -7.1163 -7.1163 -7.1018 -7.1018 -6.2552 -6.2552 -6.2469 -6.2469 -6.2397 -6.2397 -6.2231 -6.2231 -3.1388 -3.1388 -3.0971 -3.0971 -2.6450 -2.6450 -2.5466 -2.5466 -2.0654 -2.0654 -2.0119 -2.0119 -1.6486 -1.6486 -1.5962 -1.5962 -0.9604 -0.9604 -0.9153 -0.9153 -0.3005 -0.3005 -0.2438 -0.2438 -0.1672 -0.1672 0.0545 0.0545 0.3797 0.3797 0.4639 0.4639 0.7189 0.7189 0.8473 0.8473 1.1580 1.1580 1.2719 1.2719 1.3937 1.3937 1.4642 1.4642 1.5663 1.5663 1.6957 1.6957 1.7977 1.7977 1.8953 1.8953 2.0113 2.0113 2.0733 2.0733 2.1441 2.1441 2.2225 2.2225 2.2889 2.2889 2.4373 2.4373 4.0644 4.0644 4.3215 4.3215 6.9154 6.9154 7.7265 7.7265 7.9380 7.9380 8.3819 8.3819 8.6214 8.6214 9.2033 9.2033 9.7768 9.7768 9.8048 9.8048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2089-0.3626 ( 16396 PWs) bands (ev): -22.4044 -22.4044 -22.4042 -22.4042 -11.5913 -11.5913 -11.5505 -11.5505 -11.1422 -11.1422 -11.0352 -11.0352 -11.0224 -11.0224 -11.0065 -11.0065 -10.9157 -10.9157 -10.8457 -10.8457 -7.1144 -7.1144 -7.1069 -7.1069 -6.2606 -6.2606 -6.2478 -6.2478 -6.2343 -6.2343 -6.2294 -6.2294 -3.1297 -3.1297 -3.0962 -3.0962 -2.6805 -2.6805 -2.5246 -2.5246 -2.0434 -2.0434 -2.0118 -2.0118 -1.6621 -1.6621 -1.5634 -1.5634 -0.9493 -0.9493 -0.9120 -0.9120 -0.2873 -0.2873 -0.2348 -0.2348 -0.1644 -0.1644 0.0179 0.0179 0.3327 0.3327 0.3956 0.3956 0.7580 0.7580 0.9231 0.9231 1.1778 1.1778 1.2970 1.2970 1.3437 1.3437 1.4568 1.4568 1.5297 1.5297 1.7159 1.7159 1.8527 1.8527 1.9054 1.9054 1.9806 1.9806 2.0178 2.0178 2.1019 2.1019 2.2582 2.2582 2.2900 2.2900 2.4118 2.4118 4.0809 4.0809 4.2893 4.2893 7.2695 7.2695 7.3803 7.3803 7.9242 7.9242 8.5737 8.5737 8.7788 8.7788 8.8068 8.8068 9.7211 9.7211 9.9615 9.9616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4178 0.2543 ( 16404 PWs) bands (ev): -22.4046 -22.4046 -22.4041 -22.4041 -11.5433 -11.5433 -11.5420 -11.5420 -11.1861 -11.1861 -11.0765 -11.0765 -11.0213 -11.0213 -10.9933 -10.9933 -10.9425 -10.9425 -10.8146 -10.8146 -7.1156 -7.1156 -7.1073 -7.1073 -6.2653 -6.2653 -6.2515 -6.2515 -6.2336 -6.2336 -6.2246 -6.2246 -3.1141 -3.1141 -3.0715 -3.0715 -2.6925 -2.6925 -2.4761 -2.4761 -2.0291 -2.0291 -1.9873 -1.9873 -1.6636 -1.6636 -1.4902 -1.4902 -0.9085 -0.9085 -0.8391 -0.8391 -0.4208 -0.4208 -0.3366 -0.3366 -0.1074 -0.1074 0.0104 0.0104 0.1435 0.1435 0.4363 0.4363 0.6386 0.6386 0.8848 0.8848 1.1042 1.1042 1.2999 1.2999 1.2999 1.2999 1.4561 1.4561 1.4712 1.4712 1.7963 1.7963 1.8656 1.8656 1.9482 1.9482 1.9685 1.9685 2.0749 2.0749 2.1059 2.1059 2.3026 2.3026 2.4083 2.4083 2.4947 2.4947 4.0590 4.0590 4.3017 4.3017 7.2742 7.2742 7.4216 7.4216 7.7835 7.7835 8.4782 8.4782 8.8681 8.8681 8.8873 8.8873 9.7588 9.7588 9.8091 9.8091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4178 0.4898 ( 16391 PWs) bands (ev): -22.4045 -22.4045 -22.4042 -22.4042 -11.5437 -11.5437 -11.5432 -11.5432 -11.1497 -11.1497 -11.0754 -11.0754 -11.0456 -11.0456 -11.0309 -11.0309 -10.8944 -10.8944 -10.8389 -10.8389 -7.1123 -7.1123 -7.1081 -7.1081 -6.2566 -6.2566 -6.2479 -6.2479 -6.2362 -6.2362 -6.2298 -6.2298 -3.1043 -3.1043 -3.0830 -3.0830 -2.6308 -2.6308 -2.5188 -2.5188 -2.0286 -2.0286 -2.0098 -2.0098 -1.6515 -1.6515 -1.5647 -1.5647 -0.9291 -0.9291 -0.9058 -0.9058 -0.3144 -0.3144 -0.2683 -0.2683 -0.1649 -0.1649 -0.0620 -0.0620 0.3690 0.3690 0.4378 0.4378 0.6403 0.6403 0.8154 0.8154 1.1560 1.1560 1.2469 1.2469 1.3406 1.3406 1.4130 1.4130 1.5550 1.5550 1.6784 1.6784 1.8263 1.8263 1.8631 1.8631 2.0149 2.0149 2.0420 2.0420 2.2332 2.2332 2.3096 2.3096 2.4038 2.4038 2.4628 2.4628 4.1097 4.1097 4.2382 4.2382 7.3409 7.3409 7.6056 7.6056 7.7632 7.7632 8.3373 8.3373 8.8565 8.8565 8.9225 8.9225 9.5368 9.5368 9.6821 9.6822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 16362 PWs) bands (ev): -22.4045 -22.4045 -22.4040 -22.4040 -11.6511 -11.6511 -11.4880 -11.4880 -11.0948 -11.0948 -11.0393 -11.0393 -11.0121 -11.0121 -11.0004 -11.0004 -10.9626 -10.9626 -10.8651 -10.8651 -7.1146 -7.1146 -7.0993 -7.0993 -6.2526 -6.2526 -6.2441 -6.2441 -6.2365 -6.2365 -6.2247 -6.2247 -3.1533 -3.1533 -3.1166 -3.1166 -2.6621 -2.6621 -2.5942 -2.5942 -2.0763 -2.0763 -2.0292 -2.0292 -1.6604 -1.6604 -1.5891 -1.5891 -0.9482 -0.9482 -0.9007 -0.9007 -0.2801 -0.2801 -0.1649 -0.1649 -0.1414 -0.1414 0.0891 0.0891 0.1689 0.1689 0.4842 0.4842 0.6850 0.6850 0.9241 0.9241 1.2302 1.2302 1.3368 1.3368 1.4399 1.4399 1.4692 1.4692 1.5648 1.5648 1.7475 1.7475 1.7927 1.7927 1.9180 1.9180 1.9592 1.9592 2.0474 2.0474 2.1038 2.1038 2.1848 2.1848 2.3260 2.3260 2.4227 2.4227 4.0673 4.0673 4.3008 4.3008 6.9260 6.9260 7.6036 7.6036 8.3968 8.3968 8.6803 8.6803 9.2091 9.2091 9.5765 9.5765 9.6398 9.6398 9.8669 9.8669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2355 ( 16367 PWs) bands (ev): -22.4043 -22.4043 -22.4041 -22.4041 -11.6208 -11.6208 -11.5426 -11.5426 -11.0534 -11.0534 -11.0400 -11.0400 -11.0266 -11.0266 -10.9940 -10.9940 -10.9439 -10.9439 -10.8895 -10.8895 -7.1131 -7.1131 -7.1040 -7.1040 -6.2562 -6.2562 -6.2480 -6.2480 -6.2360 -6.2360 -6.2248 -6.2248 -3.1415 -3.1415 -3.1227 -3.1227 -2.6481 -2.6481 -2.6150 -2.6150 -2.0512 -2.0512 -2.0262 -2.0262 -1.6375 -1.6375 -1.5969 -1.5969 -0.9291 -0.9291 -0.8822 -0.8822 -0.2677 -0.2677 -0.1815 -0.1815 -0.1209 -0.1209 0.0012 0.0012 0.2432 0.2432 0.4308 0.4308 0.6632 0.6632 0.7680 0.7680 1.2896 1.2896 1.3328 1.3328 1.4364 1.4364 1.5116 1.5116 1.6093 1.6093 1.7076 1.7076 1.8036 1.8036 1.8593 1.8593 1.9287 1.9287 2.0453 2.0453 2.1508 2.1508 2.2595 2.2595 2.3328 2.3328 2.4233 2.4233 4.1103 4.1103 4.2351 4.2351 7.1920 7.1920 7.6375 7.6375 8.2505 8.2505 8.7325 8.7325 8.9083 8.9083 9.1834 9.1834 9.5906 9.5906 9.7923 9.7924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2089-0.1272 ( 16347 PWs) bands (ev): -22.4044 -22.4044 -22.4040 -22.4040 -11.5967 -11.5967 -11.5082 -11.5082 -11.0969 -11.0969 -11.0795 -11.0795 -11.0266 -11.0266 -10.9878 -10.9878 -10.9624 -10.9624 -10.8666 -10.8666 -7.1116 -7.1116 -7.1024 -7.1024 -6.2512 -6.2512 -6.2440 -6.2440 -6.2380 -6.2380 -6.2248 -6.2248 -3.1306 -3.1306 -3.1041 -3.1041 -2.6350 -2.6350 -2.5749 -2.5749 -2.0600 -2.0600 -2.0168 -2.0168 -1.6558 -1.6558 -1.5661 -1.5661 -0.9370 -0.9370 -0.8828 -0.8828 -0.2480 -0.2480 -0.1779 -0.1779 -0.1357 -0.1357 -0.0439 -0.0439 0.1520 0.1520 0.4574 0.4574 0.6209 0.6209 0.8698 0.8698 1.2015 1.2015 1.2770 1.2770 1.3951 1.3951 1.4574 1.4574 1.5952 1.5952 1.6641 1.6641 1.7888 1.7888 1.8924 1.8924 1.9762 1.9762 2.0818 2.0818 2.2101 2.2101 2.3051 2.3051 2.3663 2.3663 2.4355 2.4355 4.1571 4.1571 4.2386 4.2386 7.1728 7.1728 7.5573 7.5573 8.1223 8.1223 8.6723 8.6723 9.0423 9.0423 9.2389 9.2389 9.6062 9.6062 9.7814 9.7814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2089 0.1083 ( 16381 PWs) bands (ev): -22.4044 -22.4044 -22.4041 -22.4041 -11.6089 -11.6089 -11.4846 -11.4846 -11.1307 -11.1307 -11.0687 -11.0687 -11.0270 -11.0270 -10.9971 -10.9971 -10.9283 -10.9283 -10.8802 -10.8802 -7.1120 -7.1120 -7.1012 -7.1012 -6.2549 -6.2549 -6.2427 -6.2427 -6.2355 -6.2355 -6.2224 -6.2224 -3.1389 -3.1389 -3.0986 -3.0986 -2.6433 -2.6433 -2.5709 -2.5709 -2.0775 -2.0775 -2.0125 -2.0125 -1.6347 -1.6347 -1.5944 -1.5944 -0.9289 -0.9289 -0.8807 -0.8807 -0.2721 -0.2721 -0.2086 -0.2086 -0.1515 -0.1515 0.0148 0.0148 0.2791 0.2791 0.4008 0.4008 0.7378 0.7378 0.7931 0.7931 1.2089 1.2089 1.2741 1.2741 1.3539 1.3539 1.4392 1.4392 1.5058 1.5058 1.6376 1.6376 1.8268 1.8268 1.9093 1.9093 2.0388 2.0388 2.0939 2.0939 2.2096 2.2096 2.2680 2.2680 2.3788 2.3788 2.4058 2.4058 4.0917 4.0917 4.2952 4.2952 7.1767 7.1767 7.6920 7.6920 8.2076 8.2076 8.5636 8.5636 8.8753 8.8753 9.3918 9.3918 9.7026 9.7026 9.7450 9.7450 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2089-0.3626 ( 16363 PWs) bands (ev): -22.4043 -22.4043 -22.4041 -22.4041 -11.5728 -11.5728 -11.5405 -11.5405 -11.1249 -11.1249 -11.0450 -11.0450 -11.0236 -11.0236 -10.9974 -10.9974 -10.9313 -10.9313 -10.8877 -10.8877 -7.1112 -7.1112 -7.1050 -7.1050 -6.2563 -6.2563 -6.2475 -6.2475 -6.2350 -6.2350 -6.2236 -6.2236 -3.1272 -3.1272 -3.1005 -3.1005 -2.6633 -2.6633 -2.5538 -2.5538 -2.0460 -2.0460 -2.0190 -2.0190 -1.6398 -1.6398 -1.5722 -1.5722 -0.9235 -0.9235 -0.8672 -0.8672 -0.2866 -0.2866 -0.1892 -0.1892 -0.1422 -0.1422 -0.0164 -0.0164 0.2552 0.2552 0.4203 0.4203 0.5974 0.5974 0.7608 0.7608 1.1791 1.1791 1.2915 1.2915 1.3821 1.3821 1.4591 1.4591 1.5195 1.5195 1.6680 1.6680 1.8022 1.8022 1.9299 1.9299 2.0392 2.0392 2.0810 2.0810 2.2240 2.2240 2.3141 2.3141 2.3627 2.3627 2.4361 2.4361 4.1103 4.1103 4.2719 4.2719 7.3769 7.3769 7.5401 7.5401 8.0787 8.0787 8.7106 8.7106 8.9044 8.9044 9.1803 9.1803 9.6089 9.6089 9.6890 9.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4178 0.2543 ( 16392 PWs) bands (ev): -22.4044 -22.4044 -22.4040 -22.4040 -11.5263 -11.5263 -11.5229 -11.5229 -11.1723 -11.1723 -11.0864 -11.0864 -11.0330 -11.0330 -10.9784 -10.9784 -10.9467 -10.9467 -10.8698 -10.8698 -7.1099 -7.1099 -7.1043 -7.1043 -6.2517 -6.2517 -6.2467 -6.2467 -6.2360 -6.2360 -6.2237 -6.2237 -3.1135 -3.1135 -3.0829 -3.0829 -2.6568 -2.6568 -2.5051 -2.5051 -2.0400 -2.0400 -2.0136 -2.0136 -1.6491 -1.6491 -1.5368 -1.5368 -0.9170 -0.9170 -0.8580 -0.8580 -0.2945 -0.2945 -0.2678 -0.2678 -0.1514 -0.1514 -0.0188 -0.0188 0.1473 0.1473 0.4751 0.4751 0.5165 0.5165 0.8443 0.8443 1.1115 1.1115 1.2639 1.2639 1.3354 1.3354 1.4468 1.4468 1.5769 1.5769 1.6566 1.6566 1.7951 1.7951 1.8804 1.8804 2.0010 2.0010 2.1291 2.1291 2.2004 2.2004 2.3793 2.3793 2.4351 2.4351 2.4853 2.4853 4.1378 4.1378 4.3025 4.3025 7.3394 7.3394 7.5070 7.5070 7.8973 7.8973 8.8189 8.8189 9.1077 9.1077 9.1759 9.1759 9.3476 9.3476 9.7672 9.7672 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4178 0.4898 ( 16382 PWs) bands (ev): -22.4043 -22.4043 -22.4041 -22.4041 -11.5251 -11.5251 -11.5213 -11.5213 -11.1508 -11.1508 -11.0996 -11.0996 -11.0349 -11.0349 -11.0099 -11.0099 -10.9144 -10.9144 -10.8817 -10.8817 -7.1082 -7.1082 -7.1041 -7.1041 -6.2524 -6.2524 -6.2453 -6.2453 -6.2312 -6.2312 -6.2242 -6.2242 -3.1216 -3.1216 -3.0865 -3.0865 -2.6221 -2.6221 -2.5440 -2.5440 -2.0613 -2.0613 -2.0063 -2.0063 -1.6335 -1.6335 -1.5652 -1.5652 -0.9074 -0.9074 -0.8617 -0.8617 -0.2873 -0.2873 -0.2441 -0.2441 -0.1668 -0.1668 -0.0769 -0.0769 0.2666 0.2666 0.4149 0.4149 0.6327 0.6327 0.8494 0.8494 1.1534 1.1534 1.2521 1.2521 1.3283 1.3283 1.4222 1.4222 1.4893 1.4893 1.5470 1.5470 1.8322 1.8322 1.9457 1.9457 2.0479 2.0479 2.1088 2.1088 2.2572 2.2572 2.3540 2.3540 2.3999 2.3999 2.4461 2.4461 4.1660 4.1660 4.2485 4.2485 7.4073 7.4073 7.5818 7.5818 8.0128 8.0128 8.6068 8.6068 9.0053 9.0053 9.1161 9.1161 9.5126 9.5126 9.6938 9.6938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 16354 PWs) bands (ev): -22.4041 -22.4041 -22.4041 -22.4041 -11.5669 -11.5669 -11.5669 -11.5669 -11.0478 -11.0478 -11.0478 -11.0478 -11.0011 -11.0011 -11.0011 -11.0011 -10.9459 -10.9459 -10.9459 -10.9459 -7.1061 -7.1061 -7.1061 -7.1061 -6.2468 -6.2468 -6.2468 -6.2468 -6.2316 -6.2316 -6.2316 -6.2316 -3.1251 -3.1251 -3.1251 -3.1251 -2.6356 -2.6356 -2.6356 -2.6356 -2.0486 -2.0486 -2.0486 -2.0486 -1.6320 -1.6320 -1.6320 -1.6320 -0.9149 -0.9149 -0.9149 -0.9149 -0.1979 -0.1979 -0.1979 -0.1979 -0.0344 -0.0344 -0.0344 -0.0344 0.3259 0.3259 0.3259 0.3259 0.6782 0.6782 0.6782 0.6782 1.2920 1.2920 1.2920 1.2920 1.4171 1.4171 1.4171 1.4171 1.6769 1.6769 1.6769 1.6769 1.8233 1.8233 1.8233 1.8233 2.0561 2.0561 2.0561 2.0561 2.2306 2.2306 2.2306 2.2306 2.4172 2.4172 2.4172 2.4172 4.1256 4.1256 4.1256 4.1256 7.4760 7.4760 7.4760 7.4760 9.0412 9.0412 9.0412 9.0412 9.3116 9.3116 9.3116 9.3116 9.7867 9.7867 9.7867 9.7867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2355 ( 16394 PWs) bands (ev): -22.4041 -22.4041 -22.4041 -22.4041 -11.5713 -11.5713 -11.5709 -11.5709 -11.0407 -11.0407 -11.0303 -11.0303 -11.0027 -11.0027 -11.0015 -11.0015 -10.9579 -10.9579 -10.9459 -10.9459 -7.1113 -7.1113 -7.1044 -7.1044 -6.2598 -6.2598 -6.2548 -6.2548 -6.2264 -6.2264 -6.2222 -6.2222 -3.1279 -3.1279 -3.1247 -3.1247 -2.6395 -2.6395 -2.6394 -2.6394 -2.0318 -2.0318 -2.0249 -2.0249 -1.6123 -1.6123 -1.5995 -1.5995 -0.8667 -0.8667 -0.8629 -0.8629 -0.2357 -0.2357 -0.2331 -0.2331 -0.0638 -0.0638 -0.0326 -0.0326 0.2489 0.2489 0.2656 0.2656 0.5478 0.5478 0.5732 0.5732 1.3385 1.3385 1.3492 1.3492 1.4495 1.4495 1.5198 1.5198 1.7087 1.7087 1.7228 1.7228 1.7961 1.7961 1.8297 1.8297 1.9743 1.9743 2.0331 2.0331 2.2130 2.2130 2.3083 2.3083 2.3730 2.3730 2.4993 2.4993 4.1395 4.1395 4.1755 4.1755 7.6283 7.6283 7.6335 7.6335 8.6773 8.6773 8.7269 8.7269 9.2018 9.2018 9.2029 9.2029 9.5912 9.5912 9.6529 9.6529 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2089-0.1272 ( 16382 PWs) bands (ev): -22.4041 -22.4041 -22.4041 -22.4041 -11.5390 -11.5390 -11.5388 -11.5388 -11.0969 -11.0969 -11.0836 -11.0836 -10.9864 -10.9864 -10.9849 -10.9849 -10.9605 -10.9605 -10.9480 -10.9480 -7.1077 -7.1077 -7.1014 -7.1014 -6.2516 -6.2516 -6.2438 -6.2438 -6.2268 -6.2268 -6.2263 -6.2263 -3.1286 -3.1286 -3.1078 -3.1078 -2.6113 -2.6113 -2.6046 -2.6046 -2.0621 -2.0621 -2.0118 -2.0118 -1.6332 -1.6332 -1.6025 -1.6025 -0.9019 -0.9019 -0.8940 -0.8940 -0.2011 -0.2011 -0.1909 -0.1909 -0.1096 -0.1096 -0.0779 -0.0779 0.2505 0.2505 0.2888 0.2888 0.6607 0.6607 0.7005 0.7005 1.2436 1.2436 1.2611 1.2611 1.4342 1.4342 1.4364 1.4364 1.5030 1.5030 1.6224 1.6224 1.8149 1.8149 1.9075 1.9075 2.0353 2.0353 2.0833 2.0833 2.3354 2.3354 2.3496 2.3496 2.4246 2.4246 2.4368 2.4368 4.1693 4.1693 4.1816 4.1816 7.4432 7.4432 7.4624 7.4624 8.7060 8.7060 8.7629 8.7629 9.1498 9.1498 9.1651 9.1651 9.7508 9.7508 9.8526 9.8526 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2089 0.1083 ( 16380 PWs) bands (ev): -22.4041 -22.4041 -22.4041 -22.4041 -11.5371 -11.5371 -11.5368 -11.5368 -11.1010 -11.1010 -11.0893 -11.0893 -10.9903 -10.9903 -10.9822 -10.9822 -10.9531 -10.9531 -10.9486 -10.9486 -7.1053 -7.1053 -7.1035 -7.1035 -6.2548 -6.2548 -6.2487 -6.2487 -6.2231 -6.2231 -6.2192 -6.2192 -3.1367 -3.1367 -3.1034 -3.1034 -2.6243 -2.6243 -2.6111 -2.6111 -2.0823 -2.0823 -2.0218 -2.0218 -1.6204 -1.6204 -1.5893 -1.5893 -0.8759 -0.8759 -0.8668 -0.8668 -0.2158 -0.2158 -0.2098 -0.2098 -0.0781 -0.0781 -0.0612 -0.0612 0.2477 0.2477 0.2626 0.2626 0.7344 0.7344 0.7379 0.7379 1.2096 1.2096 1.2506 1.2506 1.3670 1.3670 1.4025 1.4025 1.5076 1.5076 1.6297 1.6297 1.9056 1.9056 1.9065 1.9065 2.0706 2.0706 2.0732 2.0732 2.2683 2.2683 2.2944 2.2944 2.3527 2.3527 2.4445 2.4445 4.1936 4.1936 4.2112 4.2112 7.5393 7.5393 7.5585 7.5585 8.7646 8.7646 8.7752 8.7752 9.2574 9.2574 9.2594 9.2594 9.7198 9.7198 9.7770 9.7770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2089-0.3626 ( 16396 PWs) bands (ev): -22.4041 -22.4041 -22.4041 -22.4041 -11.5422 -11.5422 -11.5418 -11.5418 -11.0844 -11.0844 -11.0837 -11.0837 -10.9904 -10.9904 -10.9825 -10.9825 -10.9601 -10.9601 -10.9515 -10.9515 -7.1080 -7.1080 -7.1036 -7.1036 -6.2549 -6.2549 -6.2541 -6.2541 -6.2243 -6.2243 -6.2191 -6.2191 -3.1210 -3.1210 -3.1087 -3.1087 -2.6170 -2.6170 -2.6103 -2.6103 -2.0438 -2.0438 -2.0325 -2.0325 -1.6001 -1.6001 -1.5970 -1.5970 -0.8603 -0.8603 -0.8582 -0.8582 -0.2202 -0.2202 -0.2160 -0.2160 -0.0963 -0.0963 -0.0621 -0.0621 0.2709 0.2709 0.2743 0.2743 0.5516 0.5516 0.5739 0.5739 1.2104 1.2104 1.2840 1.2840 1.4108 1.4108 1.4454 1.4454 1.6230 1.6230 1.6279 1.6279 1.7642 1.7642 1.9006 1.9006 2.0788 2.0788 2.0938 2.0938 2.3191 2.3191 2.3361 2.3361 2.4000 2.4000 2.4978 2.4978 4.1974 4.1974 4.2286 4.2286 7.5861 7.5861 7.5883 7.5883 8.5197 8.5197 8.5687 8.5687 9.2257 9.2257 9.2305 9.2305 9.7088 9.7088 9.7717 9.7717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4178 0.2543 ( 16388 PWs) bands (ev): -22.4041 -22.4041 -22.4041 -22.4041 -11.5059 -11.5059 -11.5059 -11.5059 -11.1315 -11.1315 -11.1315 -11.1315 -10.9818 -10.9818 -10.9818 -10.9818 -10.9570 -10.9570 -10.9570 -10.9570 -7.1030 -7.1030 -7.1030 -7.1030 -6.2461 -6.2461 -6.2461 -6.2461 -6.2241 -6.2241 -6.2241 -6.2241 -3.1042 -3.1042 -3.1042 -3.1042 -2.5784 -2.5784 -2.5784 -2.5784 -2.0470 -2.0470 -2.0470 -2.0470 -1.6066 -1.6066 -1.6066 -1.6066 -0.8825 -0.8825 -0.8825 -0.8825 -0.2009 -0.2009 -0.2009 -0.2009 -0.1055 -0.1055 -0.1055 -0.1055 0.2523 0.2523 0.2523 0.2523 0.6534 0.6534 0.6534 0.6534 1.1977 1.1977 1.1977 1.1977 1.3722 1.3722 1.3722 1.3722 1.5830 1.5830 1.5830 1.5830 1.7658 1.7658 1.7658 1.7658 2.1305 2.1305 2.1305 2.1305 2.3958 2.3958 2.3958 2.3958 2.4879 2.4879 2.4879 2.4879 4.2372 4.2372 4.2372 4.2372 7.4251 7.4251 7.4251 7.4251 8.5136 8.5136 8.5136 8.5136 9.2647 9.2647 9.2647 9.2647 9.7921 9.7921 9.7921 9.7921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4178 0.4898 ( 16412 PWs) bands (ev): -22.4041 -22.4041 -22.4041 -22.4041 -11.5011 -11.5011 -11.5011 -11.5011 -11.1473 -11.1473 -11.1353 -11.1353 -10.9780 -10.9780 -10.9766 -10.9766 -10.9628 -10.9628 -10.9513 -10.9513 -7.1045 -7.1045 -7.1002 -7.1002 -6.2554 -6.2554 -6.2446 -6.2446 -6.2203 -6.2203 -6.2149 -6.2149 -3.1360 -3.1360 -3.0930 -3.0930 -2.6016 -2.6016 -2.5805 -2.5805 -2.0870 -2.0870 -2.0101 -2.0101 -1.6109 -1.6109 -1.5690 -1.5690 -0.8524 -0.8524 -0.8507 -0.8507 -0.2490 -0.2490 -0.2393 -0.2393 -0.1295 -0.1295 -0.1107 -0.1107 0.2459 0.2459 0.2574 0.2574 0.7427 0.7427 0.7820 0.7820 1.1935 1.1935 1.2142 1.2142 1.2940 1.2940 1.3397 1.3397 1.4987 1.4987 1.6223 1.6223 1.8955 1.8955 1.9030 1.9030 2.0400 2.0400 2.1064 2.1064 2.3160 2.3160 2.3630 2.3630 2.4007 2.4007 2.4477 2.4477 4.2428 4.2428 4.2528 4.2528 7.5035 7.5035 7.5345 7.5345 8.5635 8.5635 8.5791 8.5791 9.2990 9.2990 9.3091 9.3091 9.7336 9.7336 9.7710 9.7710 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0008 ev ! total energy = -527.84158293 Ry Harris-Foulkes estimate = -527.84158293 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -126.18604637 Ry hartree contribution = 107.46480415 Ry xc contribution = -171.71395607 Ry ewald contribution = -337.40638463 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbAuBr4.save init_run : 6.29s CPU 6.63s WALL ( 1 calls) electrons : 160.39s CPU 164.83s WALL ( 1 calls) Called by init_run: wfcinit : 4.65s CPU 4.75s WALL ( 1 calls) potinit : 0.35s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 135.80s CPU 136.67s WALL ( 9 calls) sum_band : 21.04s CPU 22.62s WALL ( 9 calls) v_of_rho : 0.23s CPU 0.23s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.21s CPU 0.21s WALL ( 10 calls) newd : 3.38s CPU 5.49s WALL ( 10 calls) mix_rho : 0.14s CPU 0.14s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.48s WALL ( 399 calls) cegterg : 130.71s CPU 131.43s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.12s WALL ( 189 calls) addusdens : 2.98s CPU 4.45s WALL ( 9 calls) Called by *egterg: h_psi : 83.78s CPU 84.28s WALL ( 938 calls) s_psi : 5.99s CPU 5.97s WALL ( 938 calls) g_psi : 0.26s CPU 0.23s WALL ( 728 calls) cdiaghg : 24.02s CPU 24.36s WALL ( 917 calls) cegterg:over : 7.01s CPU 7.04s WALL ( 728 calls) cegterg:upda : 6.41s CPU 6.43s WALL ( 728 calls) cegterg:last : 2.07s CPU 2.05s WALL ( 189 calls) cdiaghg:chol : 1.57s CPU 1.52s WALL ( 917 calls) cdiaghg:inve : 1.13s CPU 1.20s WALL ( 917 calls) cdiaghg:para : 1.92s CPU 2.06s WALL ( 1834 calls) Called by h_psi: h_psi:vloc : 71.16s CPU 71.68s WALL ( 938 calls) h_psi:vnl : 12.03s CPU 12.00s WALL ( 938 calls) add_vuspsi : 5.84s CPU 5.88s WALL ( 938 calls) General routines calbec : 8.24s CPU 8.17s WALL ( 1127 calls) fft : 0.59s CPU 0.58s WALL ( 294 calls) ffts : 0.02s CPU 0.04s WALL ( 76 calls) fftw : 76.20s CPU 76.70s WALL ( 296760 calls) interpolate : 0.15s CPU 0.16s WALL ( 76 calls) Parallel routines fft_scatter : 23.64s CPU 23.52s WALL ( 297130 calls) PWSCF : 2m54.42s CPU 3m 3.19s WALL This run was terminated on: 20: 9:36 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=