Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:18:44 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 60 43 12 4294 2613 392 Max 61 44 13 4305 2633 401 Sum 2185 1565 437 154739 94487 14237 bravais-lattice index = 14 lattice parameter (alat) = 9.9282 a.u. unit-cell volume = 1976.3303 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.928249 celldm(2)= 1.000000 celldm(3)= 2.019489 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 2.019489 ) 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 0.495175 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Sn 14.00 118.71000 Sn( 1.00) K 9.00 39.09830 K( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_4 (422) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' -C2 -2C2' -2C2' G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 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] Cartesian axes number of k points= 12 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 0.1650582), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1650582), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1650582), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1650582), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1650582), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1650582), 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 = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 154739 G-vectors FFT dimensions: ( 54, 54, 108) Smooth grid: 94487 G-vectors FFT dimensions: ( 45, 45, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.83 Mb ( 674, 178) NL pseudopotentials 1.91 Mb ( 337, 372) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 4299) G-vector shells 0.02 Mb ( 2084) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.32 Mb ( 674, 712) Each subspace H/S matrix 0.48 Mb ( 178, 178) Each matrix 2.02 Mb ( 372, 2, 178) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 147.92219, renormalised to 148.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.80E-04, avg # of iterations = 3.1 total cpu time spent up to now is 41.1 secs total energy = -913.94599219 Ry Harris-Foulkes estimate = -914.30415070 Ry estimated scf accuracy < 0.57242521 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-04, avg # of iterations = 4.3 total cpu time spent up to now is 56.4 secs total energy = -914.04491756 Ry Harris-Foulkes estimate = -914.08800461 Ry estimated scf accuracy < 0.06477459 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 6.5 total cpu time spent up to now is 77.2 secs total energy = -914.05051233 Ry Harris-Foulkes estimate = -914.08637554 Ry estimated scf accuracy < 0.08513082 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-05, avg # of iterations = 6.1 total cpu time spent up to now is 94.6 secs total energy = -914.06843492 Ry Harris-Foulkes estimate = -914.07152149 Ry estimated scf accuracy < 0.00818176 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-06, avg # of iterations = 7.0 total cpu time spent up to now is 112.8 secs total energy = -914.06991694 Ry Harris-Foulkes estimate = -914.07023892 Ry estimated scf accuracy < 0.00073280 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-07, avg # of iterations = 3.1 total cpu time spent up to now is 125.6 secs total energy = -914.07008487 Ry Harris-Foulkes estimate = -914.07008974 Ry estimated scf accuracy < 0.00002192 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-08, avg # of iterations = 2.2 total cpu time spent up to now is 137.8 secs total energy = -914.07009042 Ry Harris-Foulkes estimate = -914.07009204 Ry estimated scf accuracy < 0.00000353 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 2.1 total cpu time spent up to now is 149.7 secs total energy = -914.07009146 Ry Harris-Foulkes estimate = -914.07009163 Ry estimated scf accuracy < 0.00000060 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-10, avg # of iterations = 2.0 total cpu time spent up to now is 161.4 secs total energy = -914.07009158 Ry Harris-Foulkes estimate = -914.07009159 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 2.3 total cpu time spent up to now is 174.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11789 PWs) bands (ev): -16.5924 -16.5924 -16.5403 -16.5403 -16.4868 -16.4868 -16.4258 -16.4258 -13.6919 -13.6919 -13.6917 -13.6917 -12.4832 -12.4832 -12.4793 -12.4793 -11.7411 -11.7411 -11.7403 -11.7403 -11.1976 -11.1976 -11.1967 -11.1967 -10.8544 -10.8544 -10.8541 -10.8541 -6.8908 -6.8908 -6.8775 -6.8775 -4.7961 -4.7961 -4.7509 -4.7509 -4.6660 -4.6660 -4.6171 -4.6171 -2.6521 -2.6521 -2.6253 -2.6253 -2.4417 -2.4417 -2.2827 -2.2827 -0.9352 -0.9352 -0.7979 -0.7979 -0.7822 -0.7822 -0.6461 -0.6461 -0.5490 -0.5490 -0.5130 -0.5130 -0.3895 -0.3895 -0.2855 -0.2855 -0.1904 -0.1904 -0.1726 -0.1726 -0.1598 -0.1598 -0.0535 -0.0535 -0.0436 -0.0436 0.2960 0.2960 1.3923 1.3923 2.0992 2.0992 4.6088 4.6088 4.7908 4.7908 4.7963 4.7963 4.8360 4.8360 4.9007 4.9007 4.9182 4.9182 4.9624 4.9624 5.6531 5.6531 8.0514 8.0514 8.0802 8.0802 8.1118 8.1118 8.1366 8.1366 8.2462 8.2462 9.0345 9.0345 9.8229 9.8229 10.1943 10.1943 10.2646 10.2646 10.3785 10.3785 10.4944 10.4944 10.6935 10.6935 10.8436 10.8436 11.0995 11.0995 11.1578 11.1578 11.2644 11.2644 11.5237 11.5237 11.7451 11.7451 12.1608 12.1608 12.3001 12.3001 12.6631 12.6631 12.6835 12.6835 12.8307 12.8307 13.2606 13.2606 14.5840 14.5840 15.0975 15.0975 15.1177 15.1177 15.7429 15.7429 15.9773 15.9773 16.6628 16.6628 17.1932 17.1932 17.3565 17.3565 17.3624 17.3624 17.4393 17.4393 17.5466 17.5466 17.5529 17.5529 17.6070 17.6070 17.8509 17.8509 18.2851 18.2851 19.5520 19.5520 19.8395 19.8397 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6305 0.6305 0.2780 0.2780 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1651 ( 11753 PWs) bands (ev): -16.5924 -16.5924 -16.5404 -16.5404 -16.4868 -16.4868 -16.4258 -16.4258 -13.6919 -13.6919 -13.6918 -13.6918 -12.4822 -12.4822 -12.4803 -12.4803 -11.7409 -11.7409 -11.7405 -11.7405 -11.1973 -11.1973 -11.1969 -11.1969 -10.8544 -10.8544 -10.8542 -10.8542 -6.8881 -6.8881 -6.8803 -6.8803 -4.7855 -4.7855 -4.7618 -4.7617 -4.6546 -4.6546 -4.6290 -4.6289 -2.6159 -2.6158 -2.5751 -2.5750 -2.4721 -2.4720 -2.3659 -2.3658 -0.9022 -0.9019 -0.8316 -0.8312 -0.7503 -0.7499 -0.6785 -0.6779 -0.4903 -0.4900 -0.4581 -0.4576 -0.4029 -0.4024 -0.3262 -0.3256 -0.2395 -0.2390 -0.1863 -0.1855 -0.1774 -0.1767 -0.1071 -0.1067 0.0978 0.0983 0.2515 0.2518 1.5498 1.5501 1.9133 1.9135 4.6806 4.6809 4.8053 4.8064 4.8247 4.8269 4.8415 4.8423 4.8824 4.8829 4.9048 4.9060 5.0227 5.0235 5.3960 5.3963 8.0366 8.0433 8.0836 8.0910 8.0988 8.1061 8.1409 8.1487 8.6539 8.6558 9.4951 9.5054 9.7810 9.7930 9.9078 9.9080 10.0990 10.0992 10.3964 10.4022 10.5515 10.5550 10.6455 10.6626 10.7984 10.8102 10.9009 10.9090 11.0121 11.0240 11.1730 11.1945 11.3245 11.3310 11.5588 11.5755 12.1886 12.1971 12.2524 12.2624 12.7162 12.7216 12.7903 12.7956 12.8349 12.8426 13.1117 13.1176 15.1027 15.1028 15.1137 15.1138 15.3410 15.3527 15.9942 15.9952 16.1546 16.1556 16.4866 16.5227 16.9055 16.9215 17.3146 17.3151 17.3775 17.3780 17.4356 17.4482 17.7351 17.7481 17.7827 17.7974 18.0173 18.0273 18.1122 18.1234 18.8675 18.8701 18.8879 18.9067 18.9866 19.0044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5369 0.5355 0.3406 0.3392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 11808 PWs) bands (ev): -16.5751 -16.5751 -16.5214 -16.5214 -16.5004 -16.5004 -16.4403 -16.4403 -13.6969 -13.6968 -13.6967 -13.6966 -12.4672 -12.4672 -12.4644 -12.4644 -11.7391 -11.7389 -11.7384 -11.7383 -11.1937 -11.1936 -11.1918 -11.1918 -10.8545 -10.8545 -10.8539 -10.8539 -6.7434 -6.7432 -6.7183 -6.7182 -5.2713 -5.2712 -5.1938 -5.1937 -4.5072 -4.5069 -4.4662 -4.4662 -2.8992 -2.8991 -2.8426 -2.8424 -2.7199 -2.7197 -2.5784 -2.5782 -0.9699 -0.9599 -0.8925 -0.8911 -0.7839 -0.7750 -0.5862 -0.5825 -0.5352 -0.5229 -0.4083 -0.4041 -0.3029 -0.3001 -0.1977 -0.1907 -0.1868 -0.1867 -0.1063 -0.0903 0.0027 0.0033 0.0463 0.0476 0.2071 0.2086 0.2621 0.2635 2.0629 2.0633 2.6368 2.6374 4.3109 4.3132 4.4035 4.4041 4.9502 4.9525 5.0197 5.0228 5.2063 5.2068 5.5721 5.5746 6.5029 6.5041 6.5245 6.5261 7.2100 7.2125 7.5373 7.5378 8.1919 8.1932 8.2715 8.2740 9.2292 9.2335 9.4084 9.4087 9.4628 9.4652 9.6898 9.7311 9.7634 9.7736 9.7956 9.8342 10.1770 10.1881 10.3294 10.3867 10.4154 10.4611 10.5306 10.5328 10.6351 10.6791 10.7215 10.7802 10.8771 10.8828 11.3413 11.3474 11.3912 11.3937 11.6772 11.6792 12.4857 12.4886 12.5826 12.5867 12.6561 12.6665 12.8267 12.8291 14.2124 14.2141 14.3419 14.3504 15.0947 15.1052 16.4402 16.4410 16.5854 16.5876 16.6720 16.6727 16.9218 16.9308 17.2857 17.2909 17.7083 17.7118 17.8338 17.8357 17.8804 17.8853 17.9753 17.9850 18.0950 18.1023 18.6624 18.6678 18.7094 18.7129 19.2249 19.2259 19.8641 19.8708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6775 0.4921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1651 ( 11797 PWs) bands (ev): -16.5751 -16.5750 -16.5214 -16.5214 -16.5004 -16.5004 -16.4404 -16.4404 -13.6968 -13.6968 -13.6967 -13.6966 -12.4666 -12.4666 -12.4650 -12.4650 -11.7389 -11.7388 -11.7385 -11.7384 -11.1936 -11.1936 -11.1919 -11.1918 -10.8545 -10.8545 -10.8539 -10.8539 -6.7379 -6.7378 -6.7239 -6.7238 -5.2536 -5.2535 -5.2130 -5.2128 -4.4978 -4.4974 -4.4762 -4.4761 -2.8462 -2.8458 -2.8161 -2.8159 -2.7361 -2.7359 -2.6544 -2.6542 -0.9678 -0.9551 -0.9218 -0.9151 -0.7215 -0.7172 -0.6194 -0.6143 -0.4863 -0.4832 -0.4065 -0.3948 -0.3097 -0.2972 -0.2604 -0.2502 -0.1507 -0.1324 -0.1105 -0.0929 -0.0109 -0.0029 0.0324 0.0354 0.2120 0.2135 0.2643 0.2653 2.1865 2.1872 2.4826 2.4837 4.2667 4.2755 4.3159 4.3242 5.0452 5.0515 5.1371 5.1430 5.2201 5.2227 5.5186 5.5223 6.5040 6.5060 6.5188 6.5194 7.2935 7.2956 7.4891 7.4895 8.1947 8.1998 8.2569 8.2618 9.2365 9.2420 9.3791 9.4064 9.5122 9.5484 9.6142 9.6347 9.6666 9.6780 9.8789 9.8896 10.0060 10.0074 10.2766 10.3094 10.5151 10.5791 10.6422 10.6716 10.6891 10.7585 10.8289 10.8799 10.9162 10.9365 11.1917 11.1987 11.3469 11.3598 11.5307 11.5413 12.5071 12.5158 12.5671 12.5686 12.7036 12.7108 12.7866 12.7906 14.2412 14.2438 14.3089 14.3135 15.4801 15.4906 16.2416 16.2608 16.7033 16.7064 16.7236 16.7312 16.7936 16.7965 17.2460 17.2563 17.4056 17.4095 17.4675 17.4716 18.2304 18.2329 18.3040 18.3087 18.5172 18.5264 18.8533 18.8565 19.0550 19.0672 19.1477 19.1567 19.2575 19.2617 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 11814 PWs) bands (ev): -16.5358 -16.5358 -16.5358 -16.5358 -16.4787 -16.4787 -16.4787 -16.4787 -13.7016 -13.7016 -13.7016 -13.7016 -12.4504 -12.4504 -12.4504 -12.4504 -11.7366 -11.7366 -11.7365 -11.7365 -11.1881 -11.1881 -11.1881 -11.1881 -10.8541 -10.8541 -10.8541 -10.8541 -6.4271 -6.4271 -6.4270 -6.4270 -5.8323 -5.8323 -5.8323 -5.8323 -4.2136 -4.2136 -4.2133 -4.2133 -3.1102 -3.1102 -3.1099 -3.1099 -2.8285 -2.8285 -2.8282 -2.8282 -1.4987 -1.4987 -1.4973 -1.4973 -0.5811 -0.5811 -0.5801 -0.5801 -0.4486 -0.4486 -0.4433 -0.4433 -0.2860 -0.2860 -0.2819 -0.2819 -0.1491 -0.1491 -0.1394 -0.1394 0.5209 0.5209 0.5214 0.5214 0.6091 0.6091 0.6097 0.6097 3.0547 3.0547 3.0552 3.0552 3.7046 3.7046 3.7065 3.7065 5.2637 5.2637 5.2646 5.2646 6.9499 6.9499 6.9500 6.9500 7.0034 7.0034 7.0037 7.0037 7.4373 7.4373 7.4374 7.4374 8.4128 8.4128 8.4195 8.4195 8.8209 8.8209 8.8230 8.8230 9.1397 9.1397 9.1607 9.1607 9.2692 9.2692 9.2764 9.2764 9.5092 9.5092 9.5119 9.5119 10.1298 10.1298 10.1460 10.1460 10.2157 10.2157 10.2232 10.2232 10.8164 10.8164 10.8202 10.8202 10.9799 10.9799 10.9930 10.9930 11.6568 11.6568 11.6598 11.6598 12.6192 12.6192 12.6202 12.6202 14.2573 14.2573 14.2592 14.2592 15.8986 15.8986 15.9020 15.9020 17.8640 17.8640 17.8820 17.8820 17.9216 17.9216 17.9291 17.9291 18.3810 18.3810 18.4052 18.4052 18.5849 18.5849 18.6110 18.6110 18.7942 18.7942 18.7970 18.7970 19.3866 19.3866 19.4088 19.4088 19.5771 19.5771 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1651 ( 11802 PWs) bands (ev): -16.5358 -16.5358 -16.5358 -16.5358 -16.4787 -16.4787 -16.4787 -16.4787 -13.7016 -13.7016 -13.7016 -13.7016 -12.4504 -12.4504 -12.4503 -12.4503 -11.7366 -11.7366 -11.7365 -11.7365 -11.1881 -11.1881 -11.1881 -11.1881 -10.8542 -10.8542 -10.8541 -10.8541 -6.4263 -6.4263 -6.4262 -6.4262 -5.8342 -5.8342 -5.8340 -5.8340 -4.2143 -4.2143 -4.2130 -4.2130 -3.0583 -3.0583 -3.0574 -3.0574 -2.8878 -2.8878 -2.8866 -2.8866 -1.5037 -1.5037 -1.4971 -1.4971 -0.5615 -0.5615 -0.5530 -0.5530 -0.4765 -0.4765 -0.4228 -0.4228 -0.2727 -0.2727 -0.2474 -0.2474 -0.1861 -0.1861 -0.1550 -0.1550 0.5211 0.5211 0.5217 0.5217 0.6095 0.6095 0.6101 0.6101 3.0518 3.0518 3.0551 3.0551 3.6134 3.6134 3.6241 3.6241 5.4376 5.4376 5.4472 5.4472 6.9456 6.9456 6.9486 6.9486 6.9856 6.9856 6.9877 6.9877 7.4523 7.4523 7.4527 7.4527 8.4047 8.4047 8.4250 8.4250 8.7890 8.7890 8.8254 8.8254 9.0065 9.0065 9.0433 9.0433 9.1343 9.1343 9.1549 9.1549 9.1895 9.1895 9.2135 9.2135 10.2030 10.2030 10.2508 10.2508 10.6117 10.6117 10.6129 10.6129 10.9110 10.9110 10.9504 10.9504 11.0818 11.0818 11.0936 11.0936 11.5297 11.5297 11.5529 11.5529 12.6017 12.6017 12.6316 12.6316 14.2522 14.2522 14.2641 14.2641 15.8113 15.8113 15.8223 15.8223 17.7495 17.7495 17.7684 17.7684 17.8365 17.8365 17.8574 17.8574 18.0830 18.0830 18.1094 18.1094 18.4892 18.4892 18.5043 18.5043 18.9912 18.9912 19.0182 19.0183 19.1579 19.1579 19.1767 19.1769 19.3742 19.3750 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 11806 PWs) bands (ev): -16.5621 -16.5621 -16.5092 -16.5092 -16.5072 -16.5072 -16.4499 -16.4499 -13.7022 -13.7021 -13.7021 -13.7020 -12.4526 -12.4526 -12.4505 -12.4505 -11.7370 -11.7369 -11.7365 -11.7364 -11.1899 -11.1898 -11.1875 -11.1875 -10.8545 -10.8545 -10.8537 -10.8537 -6.5919 -6.5917 -6.5578 -6.5578 -5.1350 -5.1349 -5.0166 -5.0164 -4.9347 -4.9346 -4.9053 -4.9053 -3.1487 -3.1485 -3.1265 -3.1261 -2.9730 -2.9730 -2.9450 -2.9447 -1.3645 -1.3637 -1.2839 -1.2835 -0.5267 -0.5260 -0.4820 -0.4816 -0.4562 -0.4556 -0.2767 -0.2751 -0.2097 -0.2049 -0.1716 -0.1687 -0.1243 -0.1223 -0.1001 -0.0977 0.2590 0.2603 0.3022 0.3065 0.4121 0.4124 0.5030 0.5032 2.8708 2.8710 3.3819 3.3825 5.0539 5.0597 5.1433 5.1463 5.2470 5.2512 5.4512 5.4643 5.5107 5.5132 5.5788 5.5941 6.4936 6.4959 6.5335 6.5384 7.1289 7.1352 7.3981 7.3982 7.8858 7.8893 8.1579 8.1584 8.5120 8.5121 9.2349 9.2377 9.3880 9.3980 9.4221 9.4511 9.5252 9.5331 9.9450 9.9939 10.0721 10.1680 10.2469 10.2513 10.3189 10.3458 10.3798 10.3901 10.5046 10.5108 10.6210 10.6229 10.6708 10.6767 10.9175 10.9197 10.9814 11.0121 11.1208 11.1261 11.1403 11.1593 11.4972 11.5065 12.3761 12.3766 12.4351 12.4378 13.0646 13.0652 13.1076 13.1085 15.7506 15.7533 16.3951 16.4093 16.7143 16.7344 17.2480 17.2523 17.3612 17.3620 17.4453 17.4488 17.9029 17.9035 17.9480 17.9505 18.1299 18.1314 18.3894 18.3922 18.7958 18.7959 19.2607 19.2672 19.2917 19.2935 19.6562 19.6575 19.9828 19.9835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.1651 ( 11800 PWs) bands (ev): -16.5621 -16.5621 -16.5092 -16.5092 -16.5073 -16.5073 -16.4499 -16.4499 -13.7022 -13.7021 -13.7020 -13.7020 -12.4523 -12.4523 -12.4508 -12.4508 -11.7369 -11.7368 -11.7365 -11.7364 -11.1899 -11.1898 -11.1876 -11.1875 -10.8545 -10.8545 -10.8537 -10.8537 -6.5842 -6.5841 -6.5656 -6.5655 -5.1028 -5.1025 -5.0373 -5.0368 -4.9358 -4.9351 -4.9242 -4.9234 -3.1254 -3.1249 -3.0965 -3.0960 -2.9915 -2.9911 -2.9656 -2.9652 -1.3541 -1.3533 -1.3147 -1.3138 -0.5123 -0.5119 -0.4868 -0.4852 -0.4186 -0.4162 -0.3065 -0.3044 -0.1923 -0.1868 -0.1661 -0.1611 -0.1342 -0.1329 -0.1223 -0.1178 0.2580 0.2584 0.2839 0.2870 0.4244 0.4251 0.5056 0.5059 2.9778 2.9783 3.2406 3.2416 5.0149 5.0238 5.1246 5.1284 5.3113 5.3143 5.4275 5.4403 5.5475 5.5530 5.6451 5.6558 6.5390 6.5463 6.5904 6.5963 7.2198 7.2280 7.5236 7.5250 7.6316 7.6339 7.9078 7.9097 8.4879 8.4888 8.8490 8.8524 9.5154 9.5275 9.6024 9.6106 9.7896 9.8000 9.9165 9.9565 10.0041 10.0676 10.2768 10.2911 10.3461 10.3621 10.4121 10.4452 10.5608 10.5985 10.6161 10.6407 10.8024 10.8183 10.8633 10.9304 10.9802 11.0382 11.0853 11.0988 11.1340 11.1527 11.3250 11.3376 12.3955 12.3985 12.4283 12.4300 13.0658 13.0715 13.0971 13.1036 15.8275 15.8330 16.2081 16.2122 16.7971 16.8033 17.1537 17.1560 17.4238 17.4274 17.6027 17.6055 17.8455 17.8464 18.1543 18.1576 18.2336 18.2380 18.6706 18.6799 18.7830 18.7875 19.0584 19.0604 19.2196 19.2233 19.3165 19.3263 19.6422 19.6456 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 11808 PWs) bands (ev): -16.5337 -16.5337 -16.5336 -16.5336 -16.4762 -16.4762 -16.4762 -16.4762 -13.7075 -13.7075 -13.7074 -13.7074 -12.4376 -12.4376 -12.4368 -12.4368 -11.7347 -11.7347 -11.7345 -11.7345 -11.1852 -11.1852 -11.1837 -11.1837 -10.8543 -10.8543 -10.8537 -10.8537 -6.2909 -6.2909 -6.2889 -6.2889 -5.5786 -5.5786 -5.5779 -5.5779 -4.6723 -4.6723 -4.6716 -4.6716 -3.3615 -3.3615 -3.3584 -3.3584 -3.3000 -3.3000 -3.2978 -3.2978 -1.8197 -1.8197 -1.8196 -1.8196 -0.4001 -0.4001 -0.3682 -0.3682 -0.3011 -0.3011 -0.2944 -0.2944 -0.1983 -0.1983 -0.1766 -0.1766 -0.0830 -0.0830 -0.0783 -0.0783 0.6955 0.6955 0.7143 0.7143 0.8036 0.8036 0.8139 0.8139 4.0602 4.0602 4.0630 4.0630 4.8754 4.8754 4.8805 4.8805 5.3241 5.3241 5.3316 5.3316 6.9676 6.9676 6.9782 6.9782 7.0700 7.0700 7.0765 7.0765 7.6465 7.6465 7.6528 7.6528 7.9996 7.9996 8.0248 8.0248 8.3172 8.3172 8.3220 8.3220 8.5266 8.5266 8.5415 8.5415 8.9963 8.9963 9.0124 9.0124 9.3795 9.3795 9.3980 9.3980 9.9243 9.9243 9.9592 9.9592 10.2178 10.2178 10.2547 10.2547 10.5962 10.5962 10.6190 10.6190 10.9985 10.9985 11.0387 11.0387 11.1603 11.1603 11.1984 11.1984 11.2996 11.2996 11.3176 11.3176 12.5448 12.5448 12.5481 12.5481 16.3389 16.3389 16.3449 16.3449 18.1513 18.1513 18.1599 18.1599 18.5953 18.5953 18.6054 18.6054 18.6670 18.6670 18.6854 18.6854 18.9884 18.9884 19.0239 19.0239 19.0962 19.0962 19.1331 19.1331 19.4113 19.4113 19.4201 19.4201 19.9213 19.9241 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.1651 ( 11790 PWs) bands (ev): -16.5336 -16.5336 -16.5336 -16.5336 -16.4762 -16.4762 -16.4762 -16.4762 -13.7075 -13.7075 -13.7074 -13.7074 -12.4376 -12.4376 -12.4368 -12.4368 -11.7347 -11.7347 -11.7345 -11.7345 -11.1852 -11.1852 -11.1837 -11.1837 -10.8543 -10.8543 -10.8537 -10.8537 -6.2899 -6.2899 -6.2879 -6.2879 -5.5796 -5.5796 -5.5789 -5.5789 -4.6756 -4.6756 -4.6746 -4.6746 -3.4324 -3.4324 -3.4310 -3.4310 -3.2065 -3.2065 -3.2057 -3.2057 -1.8455 -1.8455 -1.8445 -1.8445 -0.3835 -0.3835 -0.3452 -0.3452 -0.3101 -0.3101 -0.2971 -0.2971 -0.1885 -0.1885 -0.1592 -0.1592 -0.1123 -0.1123 -0.0994 -0.0994 0.6966 0.6966 0.7150 0.7150 0.8044 0.8044 0.8144 0.8144 4.0523 4.0523 4.0554 4.0554 4.7565 4.7565 4.7728 4.7728 5.5656 5.5656 5.5812 5.5812 7.0073 7.0073 7.0245 7.0245 7.0933 7.0933 7.1187 7.1187 7.6382 7.6382 7.6504 7.6504 7.7687 7.7687 7.7955 7.7955 8.0650 8.0650 8.0757 8.0757 8.3837 8.3837 8.4254 8.4254 9.2407 9.2407 9.2639 9.2639 9.5316 9.5316 9.5431 9.5431 9.9553 9.9553 9.9820 9.9820 10.2611 10.2611 10.3082 10.3082 10.6522 10.6522 10.7396 10.7396 10.8861 10.8861 10.9543 10.9543 11.1620 11.1620 11.1886 11.1886 11.2808 11.2808 11.3167 11.3167 12.5448 12.5448 12.5732 12.5732 16.3545 16.3545 16.3609 16.3609 18.0633 18.0633 18.0796 18.0796 18.4380 18.4380 18.4440 18.4440 18.6243 18.6243 18.6373 18.6373 18.8627 18.8627 18.8781 18.8781 19.1597 19.1597 19.1777 19.1777 19.5021 19.5021 19.5185 19.5185 19.8612 19.8622 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 11816 PWs) bands (ev): -16.5315 -16.5315 -16.5315 -16.5315 -16.4737 -16.4737 -16.4737 -16.4737 -13.7133 -13.7133 -13.7133 -13.7133 -12.4241 -12.4241 -12.4241 -12.4241 -11.7326 -11.7326 -11.7326 -11.7326 -11.1806 -11.1806 -11.1806 -11.1806 -10.8539 -10.8539 -10.8539 -10.8539 -6.0582 -6.0582 -6.0582 -6.0582 -5.2481 -5.2481 -5.2481 -5.2481 -5.1195 -5.1195 -5.1195 -5.1195 -3.8767 -3.8767 -3.8767 -3.8767 -3.5323 -3.5323 -3.5323 -3.5323 -2.1774 -2.1774 -2.1774 -2.1774 -0.3343 -0.3343 -0.3343 -0.3343 -0.1753 -0.1753 -0.1753 -0.1753 -0.0566 -0.0566 -0.0566 -0.0566 0.0048 0.0048 0.0048 0.0048 0.9766 0.9766 0.9766 0.9766 1.1237 1.1237 1.1237 1.1237 5.4118 5.4118 5.4118 5.4118 6.0585 6.0585 6.0585 6.0585 6.1584 6.1584 6.1584 6.1584 6.3970 6.3970 6.3970 6.3970 6.7066 6.7066 6.7066 6.7066 7.8839 7.8839 7.8839 7.8839 8.0641 8.0641 8.0641 8.0641 8.2398 8.2398 8.2398 8.2398 8.3346 8.3346 8.3346 8.3346 8.6449 8.6449 8.6449 8.6449 8.8710 8.8710 8.8710 8.8710 9.2254 9.2254 9.2254 9.2254 9.7109 9.7109 9.7109 9.7109 9.8012 9.8012 9.8012 9.8012 10.1845 10.1845 10.1845 10.1845 10.6364 10.6364 10.6364 10.6364 11.2981 11.2981 11.2981 11.2981 11.5656 11.5656 11.5656 11.5656 16.9176 16.9176 16.9176 16.9176 18.9645 18.9645 18.9645 18.9645 19.0381 19.0381 19.0381 19.0381 19.3350 19.3350 19.3350 19.3350 19.3556 19.3556 19.3556 19.3556 19.8209 19.8209 19.8209 19.8209 20.0382 20.0382 20.0382 20.0382 20.2746 20.2746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1651 ( 11820 PWs) bands (ev): -16.5315 -16.5315 -16.5315 -16.5315 -16.4737 -16.4737 -16.4737 -16.4737 -13.7133 -13.7133 -13.7133 -13.7133 -12.4241 -12.4241 -12.4241 -12.4241 -11.7326 -11.7326 -11.7326 -11.7326 -11.1806 -11.1806 -11.1806 -11.1806 -10.8539 -10.8539 -10.8539 -10.8539 -6.0564 -6.0564 -6.0564 -6.0564 -5.2411 -5.2411 -5.2411 -5.2411 -5.1271 -5.1271 -5.1271 -5.1271 -3.9632 -3.9632 -3.9631 -3.9631 -3.4024 -3.4024 -3.4024 -3.4024 -2.2317 -2.2317 -2.2317 -2.2317 -0.2959 -0.2959 -0.2956 -0.2956 -0.2028 -0.2028 -0.2022 -0.2022 -0.0526 -0.0526 -0.0523 -0.0523 -0.0128 -0.0128 -0.0127 -0.0127 0.9782 0.9782 0.9782 0.9782 1.1242 1.1242 1.1242 1.1242 5.5640 5.5640 5.5642 5.5642 6.0223 6.0223 6.0224 6.0224 6.1511 6.1511 6.1514 6.1514 6.3751 6.3751 6.3757 6.3757 6.9427 6.9427 6.9430 6.9430 7.4971 7.4971 7.5023 7.5023 7.5801 7.5801 7.5854 7.5854 8.2045 8.2045 8.2052 8.2052 8.4689 8.4689 8.4692 8.4692 8.5876 8.5876 8.5882 8.5882 9.3800 9.3800 9.3812 9.3812 9.4600 9.4600 9.4604 9.4604 9.6977 9.6977 9.7076 9.7076 9.8322 9.8322 9.8485 9.8485 10.0998 10.0998 10.1091 10.1091 10.4541 10.4541 10.4574 10.4574 11.2777 11.2777 11.2793 11.2793 11.5915 11.5915 11.5921 11.5921 17.0002 17.0002 17.0003 17.0003 18.8184 18.8184 18.8187 18.8187 19.1229 19.1229 19.1237 19.1237 19.5984 19.5984 19.6023 19.6023 19.6103 19.6103 19.6124 19.6124 19.7384 19.7384 19.7396 19.7396 20.0727 20.0727 20.0740 20.0740 20.3583 20.3594 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 15.1048 ev ! total energy = -914.07009159 Ry Harris-Foulkes estimate = -914.07009159 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -134.27041026 Ry hartree contribution = 172.22213506 Ry xc contribution = -253.39412775 Ry ewald contribution = -698.62741547 Ry smearing contrib. (-TS) = -0.00027318 Ry convergence has been achieved in 10 iterations Writing output data file K2SnBr6.save init_run : 9.18s CPU 5.23s WALL ( 1 calls) electrons : 228.23s CPU 166.73s WALL ( 1 calls) Called by init_run: wfcinit : 7.62s CPU 4.25s WALL ( 1 calls) potinit : 0.17s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 184.09s CPU 142.90s WALL ( 11 calls) sum_band : 37.79s CPU 20.10s WALL ( 11 calls) v_of_rho : 0.27s CPU 0.14s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.26s CPU 0.13s WALL ( 11 calls) newd : 5.86s CPU 3.49s WALL ( 11 calls) mix_rho : 0.31s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.36s WALL ( 276 calls) cegterg : 176.12s CPU 138.69s WALL ( 132 calls) Called by sum_band: sum_band:bec : 4.09s CPU 2.05s WALL ( 132 calls) addusdens : 2.96s CPU 1.93s WALL ( 11 calls) Called by *egterg: h_psi : 100.47s CPU 67.25s WALL ( 693 calls) s_psi : 11.68s CPU 9.06s WALL ( 693 calls) g_psi : 0.17s CPU 0.17s WALL ( 549 calls) cdiaghg : 43.82s CPU 43.54s WALL ( 669 calls) cegterg:over : 7.50s CPU 7.53s WALL ( 549 calls) cegterg:upda : 7.39s CPU 6.52s WALL ( 549 calls) cegterg:last : 2.32s CPU 2.32s WALL ( 132 calls) cdiaghg:chol : 2.85s CPU 2.85s WALL ( 669 calls) cdiaghg:inve : 2.13s CPU 2.15s WALL ( 669 calls) cdiaghg:para : 4.09s CPU 4.09s WALL ( 1338 calls) Called by h_psi: h_psi:vloc : 75.64s CPU 49.32s WALL ( 693 calls) h_psi:vnl : 24.31s CPU 17.50s WALL ( 693 calls) add_vuspsi : 12.40s CPU 8.94s WALL ( 693 calls) General routines calbec : 19.21s CPU 12.28s WALL ( 825 calls) fft : 0.72s CPU 0.39s WALL ( 335 calls) ffts : 0.10s CPU 0.05s WALL ( 88 calls) fftw : 92.28s CPU 57.33s WALL ( 303144 calls) interpolate : 0.18s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 36.32s CPU 24.03s WALL ( 303567 calls) PWSCF : 4m 3.58s CPU 3m 0.70s WALL This run was terminated on: 18:21:45 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=