Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:16:36 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 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 62 38 11 3002 1466 226 Max 63 39 12 3006 1492 230 Sum 2247 1391 409 108137 53203 8187 bravais-lattice index = 14 lattice parameter (alat) = 11.0984 a.u. unit-cell volume = 1113.1691 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 11.098361 celldm(2)= 0.713962 celldm(3)= 1.150519 celldm(4)= 0.131443 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 0.713962 0.000000 ) a(3) = ( 0.000000 0.151228 1.140537 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.400634 -0.185715 ) b(3) = ( 0.000000 0.000000 0.876780 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 N 5.00 14.00670 N( 1.00) H 1.00 1.00790 H( 1.00) Br 7.00 79.90400 Br( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2191950), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.4383900), wk = 0.0083333 k( 4) = ( 0.0000000 0.2334391 -0.0309525), wk = 0.0166667 k( 5) = ( 0.0000000 0.2334391 0.1882424), wk = 0.0166667 k( 6) = ( 0.0000000 0.2334391 -0.4693425), wk = 0.0166667 k( 7) = ( 0.0000000 0.2334391 -0.2501475), wk = 0.0166667 k( 8) = ( 0.0000000 0.4668781 -0.0619051), wk = 0.0166667 k( 9) = ( 0.0000000 0.4668781 0.1572899), wk = 0.0166667 k( 10) = ( 0.0000000 0.4668781 -0.5002950), wk = 0.0166667 k( 11) = ( 0.0000000 0.4668781 -0.2811001), wk = 0.0166667 k( 12) = ( 0.0000000 -0.7003172 0.0928576), wk = 0.0083333 k( 13) = ( 0.0000000 -0.7003172 0.3120526), wk = 0.0166667 k( 14) = ( 0.0000000 -0.7003172 -0.3455323), wk = 0.0083333 k( 15) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 16) = ( 0.2000000 -0.0000000 0.2191950), wk = 0.0333333 k( 17) = ( 0.2000000 -0.0000000 -0.4383900), wk = 0.0166667 k( 18) = ( 0.2000000 0.2334391 -0.0309525), wk = 0.0333333 k( 19) = ( 0.2000000 0.2334391 0.1882424), wk = 0.0333333 k( 20) = ( 0.2000000 0.2334391 -0.4693425), wk = 0.0333333 k( 21) = ( 0.2000000 0.2334391 -0.2501475), wk = 0.0333333 k( 22) = ( 0.2000000 0.4668781 -0.0619051), wk = 0.0333333 k( 23) = ( 0.2000000 0.4668781 0.1572899), wk = 0.0333333 k( 24) = ( 0.2000000 0.4668781 -0.5002950), wk = 0.0333333 k( 25) = ( 0.2000000 0.4668781 -0.2811001), wk = 0.0333333 k( 26) = ( 0.2000000 -0.7003172 0.0928576), wk = 0.0166667 k( 27) = ( 0.2000000 -0.7003172 0.3120526), wk = 0.0333333 k( 28) = ( 0.2000000 -0.7003172 -0.3455323), wk = 0.0166667 k( 29) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 30) = ( 0.4000000 -0.0000000 0.2191950), wk = 0.0333333 k( 31) = ( 0.4000000 -0.0000000 -0.4383900), wk = 0.0166667 k( 32) = ( 0.4000000 0.2334391 -0.0309525), wk = 0.0333333 k( 33) = ( 0.4000000 0.2334391 0.1882424), wk = 0.0333333 k( 34) = ( 0.4000000 0.2334391 -0.4693425), wk = 0.0333333 k( 35) = ( 0.4000000 0.2334391 -0.2501475), wk = 0.0333333 k( 36) = ( 0.4000000 0.4668781 -0.0619051), wk = 0.0333333 k( 37) = ( 0.4000000 0.4668781 0.1572899), wk = 0.0333333 k( 38) = ( 0.4000000 0.4668781 -0.5002950), wk = 0.0333333 k( 39) = ( 0.4000000 0.4668781 -0.2811001), wk = 0.0333333 k( 40) = ( 0.4000000 -0.7003172 0.0928576), wk = 0.0166667 k( 41) = ( 0.4000000 -0.7003172 0.3120526), wk = 0.0333333 k( 42) = ( 0.4000000 -0.7003172 -0.3455323), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0166667 k( 8) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0166667 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0166667 k( 11) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0166667 k( 12) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0083333 k( 13) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0166667 k( 14) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0083333 k( 15) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 16) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0333333 k( 17) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0166667 k( 18) = ( 0.2000000 0.1666667 -0.0000000), wk = 0.0333333 k( 19) = ( 0.2000000 0.1666667 0.2500000), wk = 0.0333333 k( 20) = ( 0.2000000 0.1666667 -0.5000000), wk = 0.0333333 k( 21) = ( 0.2000000 0.1666667 -0.2500000), wk = 0.0333333 k( 22) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0333333 k( 23) = ( 0.2000000 0.3333333 0.2500000), wk = 0.0333333 k( 24) = ( 0.2000000 0.3333333 -0.5000000), wk = 0.0333333 k( 25) = ( 0.2000000 0.3333333 -0.2500000), wk = 0.0333333 k( 26) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0166667 k( 27) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0333333 k( 28) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0166667 k( 29) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0166667 k( 30) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0333333 k( 31) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0166667 k( 32) = ( 0.4000000 0.1666667 0.0000000), wk = 0.0333333 k( 33) = ( 0.4000000 0.1666667 0.2500000), wk = 0.0333333 k( 34) = ( 0.4000000 0.1666667 -0.5000000), wk = 0.0333333 k( 35) = ( 0.4000000 0.1666667 -0.2500000), wk = 0.0333333 k( 36) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0333333 k( 37) = ( 0.4000000 0.3333333 0.2500000), wk = 0.0333333 k( 38) = ( 0.4000000 0.3333333 -0.5000000), wk = 0.0333333 k( 39) = ( 0.4000000 0.3333333 -0.2500000), wk = 0.0333333 k( 40) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 41) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0333333 k( 42) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0166667 Dense grid: 108137 G-vectors FFT dimensions: ( 64, 45, 75) Smooth grid: 53203 G-vectors FFT dimensions: ( 50, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 388, 62) NL pseudopotentials 0.40 Mb ( 194, 136) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3004) G-vector shells 0.02 Mb ( 2902) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.47 Mb ( 388, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.26 Mb ( 136, 2, 62) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.99909, renormalised to 52.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 59.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 12.0 secs total energy = -275.35023710 Ry Harris-Foulkes estimate = -276.73542799 Ry estimated scf accuracy < 1.97194034 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-03, avg # of iterations = 2.0 total cpu time spent up to now is 18.4 secs total energy = -275.78315802 Ry Harris-Foulkes estimate = -276.44855328 Ry estimated scf accuracy < 1.24517437 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 2.0 total cpu time spent up to now is 24.1 secs total energy = -276.07897917 Ry Harris-Foulkes estimate = -276.09826992 Ry estimated scf accuracy < 0.03794918 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-05, avg # of iterations = 3.5 total cpu time spent up to now is 31.2 secs total energy = -276.08630136 Ry Harris-Foulkes estimate = -276.08766956 Ry estimated scf accuracy < 0.00292572 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 3.6 total cpu time spent up to now is 38.4 secs total energy = -276.08678063 Ry Harris-Foulkes estimate = -276.08713500 Ry estimated scf accuracy < 0.00061314 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.2 total cpu time spent up to now is 44.6 secs total energy = -276.08695072 Ry Harris-Foulkes estimate = -276.08700589 Ry estimated scf accuracy < 0.00011440 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-07, avg # of iterations = 2.0 total cpu time spent up to now is 50.5 secs total energy = -276.08697530 Ry Harris-Foulkes estimate = -276.08697507 Ry estimated scf accuracy < 0.00000104 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 2.9 total cpu time spent up to now is 57.5 secs total energy = -276.08697562 Ry Harris-Foulkes estimate = -276.08697571 Ry estimated scf accuracy < 0.00000026 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 63.5 secs total energy = -276.08697567 Ry Harris-Foulkes estimate = -276.08697567 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 2.1 total cpu time spent up to now is 69.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6661 PWs) bands (ev): -15.9664 -15.9664 -15.8823 -15.8823 -10.6921 -10.6921 -10.6076 -10.6076 -6.1502 -6.1502 -5.9826 -5.9826 -5.3437 -5.3437 -5.3114 -5.3114 -1.4109 -1.4109 -1.3962 -1.3962 -0.1593 -0.1593 0.0482 0.0482 0.2519 0.2519 0.2932 0.2932 0.3857 0.3857 0.6092 0.6092 0.7784 0.7784 1.1133 1.1133 1.1476 1.1476 1.4552 1.4552 1.5928 1.5928 1.8228 1.8228 2.3787 2.3787 2.5183 2.5183 2.9525 2.9525 3.0252 3.0252 5.6136 5.6136 7.6481 7.6481 8.0626 8.0626 8.7844 8.7844 8.8298 8.8298 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 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 0.2192 ( 6645 PWs) bands (ev): -15.9631 -15.9631 -15.8845 -15.8845 -10.6950 -10.6950 -10.6146 -10.6146 -6.1545 -6.1545 -5.9780 -5.9780 -5.3286 -5.3286 -5.2990 -5.2990 -1.3592 -1.3592 -1.3070 -1.3070 -0.1959 -0.1959 -0.0213 -0.0213 0.2371 0.2371 0.2761 0.2761 0.3885 0.3885 0.5445 0.5445 0.7856 0.7856 1.1141 1.1141 1.1422 1.1422 1.4447 1.4447 1.4784 1.4784 1.7745 1.7745 2.3216 2.3216 2.4584 2.4584 2.9862 2.9862 3.0644 3.0644 6.1172 6.1172 7.9677 7.9677 8.2701 8.2701 8.3734 8.3734 9.0189 9.0189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4384 ( 6674 PWs) bands (ev): -15.9597 -15.9597 -15.8868 -15.8868 -10.6977 -10.6977 -10.6216 -10.6216 -6.1586 -6.1586 -5.9736 -5.9736 -5.3127 -5.3127 -5.2876 -5.2876 -1.3008 -1.3008 -1.2019 -1.2019 -0.2155 -0.2155 -0.1186 -0.1186 0.2299 0.2299 0.2363 0.2363 0.3960 0.3960 0.4601 0.4601 0.7924 0.7924 1.1156 1.1156 1.1342 1.1342 1.3417 1.3417 1.4859 1.4859 1.7221 1.7221 2.2562 2.2562 2.4347 2.4347 3.0257 3.0257 3.0926 3.0926 6.8563 6.8563 7.7353 7.7353 8.4209 8.4209 8.5080 8.5080 9.1188 9.1188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2334-0.0310 ( 6641 PWs) bands (ev): -15.9593 -15.9593 -15.8775 -15.8775 -10.6767 -10.6767 -10.5854 -10.5854 -6.1383 -6.1383 -5.9752 -5.9752 -5.3647 -5.3647 -5.3289 -5.3289 -1.4450 -1.4450 -1.3149 -1.3149 -0.1296 -0.1296 0.0324 0.0324 0.2071 0.2071 0.2679 0.2679 0.3720 0.3720 0.5956 0.5956 0.7326 0.7326 1.0534 1.0534 1.1489 1.1489 1.4159 1.4159 1.5299 1.5299 1.6362 1.6362 2.3615 2.3615 2.4624 2.4624 2.8061 2.8061 2.9506 2.9506 6.1446 6.1446 7.8816 7.8816 8.1270 8.1270 8.8759 8.8759 9.4888 9.4888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2334 0.1882 ( 6655 PWs) bands (ev): -15.9566 -15.9566 -15.8792 -15.8792 -10.6701 -10.6701 -10.5984 -10.5984 -6.1448 -6.1448 -5.9684 -5.9684 -5.3683 -5.3683 -5.3240 -5.3240 -1.3505 -1.3505 -1.1914 -1.1914 -0.1632 -0.1632 -0.0318 -0.0318 0.1908 0.1908 0.2630 0.2630 0.3659 0.3659 0.4946 0.4946 0.7318 0.7318 1.0511 1.0511 1.1405 1.1405 1.3075 1.3075 1.4815 1.4815 1.6001 1.6001 2.3510 2.3510 2.4688 2.4688 2.8403 2.8403 2.9180 2.9180 6.6590 6.6590 8.2286 8.2286 8.2754 8.2754 8.8777 8.8777 9.4113 9.4113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2334-0.4693 ( 6653 PWs) bands (ev): -15.9534 -15.9534 -15.8815 -15.8815 -10.6708 -10.6708 -10.6058 -10.6058 -6.1476 -6.1476 -5.9652 -5.9652 -5.3479 -5.3479 -5.3125 -5.3125 -1.3819 -1.3819 -1.2518 -1.2518 -0.1177 -0.1177 -0.0476 -0.0476 0.1981 0.1981 0.2597 0.2597 0.3723 0.3723 0.4979 0.4979 0.7269 0.7269 1.0497 1.0497 1.1548 1.1548 1.3573 1.3573 1.5264 1.5264 1.6523 1.6523 2.2819 2.2819 2.4073 2.4073 2.7868 2.7868 2.8503 2.8503 7.0664 7.0664 8.1302 8.1302 8.4522 8.4522 8.7352 8.7352 9.4373 9.4373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2334-0.2501 ( 6648 PWs) bands (ev): -15.9562 -15.9562 -15.8796 -15.8796 -10.6781 -10.6781 -10.5921 -10.5921 -6.1414 -6.1414 -5.9718 -5.9718 -5.3424 -5.3424 -5.3191 -5.3191 -1.4654 -1.4654 -1.3710 -1.3710 -0.1216 -0.1216 -0.0024 -0.0024 0.2091 0.2091 0.2994 0.2994 0.3787 0.3787 0.6115 0.6115 0.7273 0.7273 1.0516 1.0516 1.1604 1.1604 1.4940 1.4940 1.5826 1.5826 1.6883 1.6883 2.2973 2.2973 2.3902 2.3902 2.7180 2.7180 2.8700 2.8700 6.4383 6.4383 7.9175 7.9175 8.3033 8.3033 8.9250 8.9250 9.2328 9.2328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4669-0.0619 ( 6649 PWs) bands (ev): -15.9449 -15.9449 -15.8678 -15.8678 -10.6435 -10.6435 -10.5423 -10.5423 -6.1142 -6.1142 -5.9606 -5.9606 -5.4062 -5.4062 -5.3679 -5.3679 -1.4389 -1.4389 -1.2202 -1.2202 -0.1306 -0.1306 0.0159 0.0159 0.0876 0.0876 0.1648 0.1648 0.4436 0.4436 0.5467 0.5467 0.7046 0.7046 0.9417 0.9417 0.9968 0.9968 1.1157 1.1157 1.3526 1.3526 1.9108 1.9108 2.1674 2.1674 2.3833 2.3833 2.6864 2.6864 2.8156 2.8156 7.1111 7.1111 7.9610 7.9610 8.1965 8.1965 8.9623 8.9623 10.1459 10.1459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4669 0.1573 ( 6673 PWs) bands (ev): -15.9431 -15.9431 -15.8691 -15.8691 -10.6299 -10.6299 -10.5573 -10.5573 -6.1220 -6.1220 -5.9525 -5.9525 -5.4198 -5.4198 -5.3684 -5.3684 -1.4256 -1.4256 -1.2058 -1.2058 -0.1196 -0.1196 0.0177 0.0177 0.1103 0.1103 0.1729 0.1729 0.4252 0.4252 0.5400 0.5400 0.6850 0.6850 0.9463 0.9463 1.0112 1.0112 1.1090 1.1090 1.3537 1.3537 1.8707 1.8707 2.2165 2.2165 2.4097 2.4097 2.7002 2.7002 2.7369 2.7369 7.3104 7.3104 8.1881 8.1881 8.2327 8.2327 8.9550 8.9550 9.5687 9.5687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4669-0.5003 ( 6659 PWs) bands (ev): -15.9407 -15.9407 -15.8709 -15.8709 -10.6157 -10.6157 -10.5741 -10.5741 -6.1257 -6.1257 -5.9484 -5.9484 -5.4120 -5.4120 -5.3639 -5.3639 -1.5541 -1.5541 -1.3515 -1.3515 0.0016 0.0016 0.0535 0.0535 0.1370 0.1370 0.2741 0.2741 0.4256 0.4256 0.6025 0.6025 0.7366 0.7366 0.9592 0.9592 1.0362 1.0362 1.1823 1.1823 1.4428 1.4428 1.9275 1.9275 2.2126 2.2126 2.3484 2.3484 2.5212 2.5212 2.5956 2.5956 7.2023 7.2023 8.0708 8.0708 8.2856 8.2856 9.3707 9.3707 9.6118 9.6118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4669-0.2811 ( 6645 PWs) bands (ev): -15.9427 -15.9427 -15.8694 -15.8694 -10.6352 -10.6352 -10.5533 -10.5533 -6.1183 -6.1183 -5.9561 -5.9561 -5.3977 -5.3977 -5.3641 -5.3641 -1.5649 -1.5649 -1.3639 -1.3639 -0.0209 -0.0209 0.0445 0.0445 0.1138 0.1138 0.2696 0.2696 0.4449 0.4449 0.6088 0.6088 0.7723 0.7723 0.9621 0.9621 1.0246 1.0246 1.1727 1.1727 1.4391 1.4391 1.9791 1.9791 2.1568 2.1568 2.3070 2.3070 2.5516 2.5516 2.6395 2.6395 7.0763 7.0763 7.7917 7.7917 8.2583 8.2583 9.2696 9.2696 10.2141 10.2141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7003 0.0929 ( 6636 PWs) bands (ev): -15.9377 -15.9377 -15.8629 -15.8629 -10.6258 -10.6258 -10.5212 -10.5212 -6.1019 -6.1019 -5.9534 -5.9534 -5.4276 -5.4276 -5.3883 -5.3883 -1.4244 -1.4244 -1.1805 -1.1805 -0.1911 -0.1911 -0.0320 -0.0320 0.0551 0.0551 0.1597 0.1597 0.4080 0.4080 0.5348 0.5348 0.7519 0.7519 0.7591 0.7591 1.0290 1.0290 1.0391 1.0391 1.3959 1.3959 1.9420 1.9420 2.1882 2.1882 2.2341 2.2341 2.6519 2.6519 2.7330 2.7330 7.5977 7.5977 7.8719 7.8719 8.1882 8.1882 9.2646 9.2646 10.0386 10.0386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7003 0.3121 ( 6658 PWs) bands (ev): -15.9361 -15.9361 -15.8642 -15.8642 -10.6116 -10.6116 -10.5348 -10.5348 -6.1086 -6.1086 -5.9463 -5.9463 -5.4349 -5.4349 -5.3886 -5.3886 -1.5463 -1.5463 -1.3023 -1.3023 -0.0315 -0.0315 0.0137 0.0137 0.0739 0.0739 0.2091 0.2091 0.4677 0.4677 0.6124 0.6124 0.7556 0.7556 0.7746 0.7746 1.0218 1.0218 1.0563 1.0563 1.4275 1.4275 2.0032 2.0032 2.1364 2.1364 2.2852 2.2852 2.5584 2.5584 2.6513 2.6513 7.3531 7.3531 7.9404 7.9404 8.1800 8.1800 9.2635 9.2635 9.5731 9.5731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7003-0.3455 ( 6660 PWs) bands (ev): -15.9344 -15.9344 -15.8655 -15.8655 -10.5876 -10.5876 -10.5583 -10.5583 -6.1147 -6.1147 -5.9398 -5.9398 -5.4417 -5.4417 -5.3895 -5.3895 -1.6425 -1.6425 -1.4043 -1.4043 0.0265 0.0265 0.0459 0.0459 0.0940 0.0940 0.3312 0.3312 0.4588 0.4588 0.6944 0.6944 0.7650 0.7650 0.8485 0.8485 1.0219 1.0219 1.0838 1.0838 1.4790 1.4790 2.0685 2.0685 2.1095 2.1095 2.3156 2.3156 2.4380 2.4380 2.5477 2.5477 7.1361 7.1361 7.9638 7.9638 8.1714 8.1714 9.2757 9.2757 9.4525 9.4525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 6623 PWs) bands (ev): -15.9576 -15.9576 -15.8895 -15.8895 -10.6898 -10.6898 -10.6220 -10.6220 -6.1162 -6.1162 -5.9832 -5.9832 -5.3409 -5.3409 -5.3121 -5.3121 -1.4079 -1.4079 -1.3977 -1.3977 -0.1205 -0.1205 0.0467 0.0467 0.1722 0.1722 0.3476 0.3476 0.4298 0.4298 0.5807 0.5807 0.7135 0.7135 0.9769 0.9769 1.2511 1.2511 1.3748 1.3748 1.6376 1.6376 1.7950 1.7950 2.2508 2.2508 2.4193 2.4193 3.0441 3.0441 3.1221 3.1221 5.8158 5.8158 7.4332 7.4332 8.1945 8.1945 9.0552 9.0552 9.4591 9.4591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.2192 ( 6639 PWs) bands (ev): -15.9549 -15.9549 -15.8912 -15.8912 -10.6933 -10.6933 -10.6284 -10.6284 -6.1194 -6.1194 -5.9784 -5.9784 -5.3266 -5.3266 -5.3006 -5.3006 -1.3542 -1.3542 -1.3133 -1.3133 -0.1719 -0.1719 -0.0298 -0.0298 0.1528 0.1528 0.3457 0.3457 0.4231 0.4231 0.5416 0.5416 0.7218 0.7218 0.9746 0.9746 1.2438 1.2438 1.3710 1.3710 1.4831 1.4831 1.7137 1.7137 2.2450 2.2450 2.4679 2.4679 3.0661 3.0661 3.1451 3.1451 6.2376 6.2376 7.5555 7.5555 8.3400 8.3400 9.1184 9.1184 9.3604 9.3604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.4384 ( 6632 PWs) bands (ev): -15.9519 -15.9519 -15.8929 -15.8929 -10.6966 -10.6966 -10.6348 -10.6348 -6.1225 -6.1225 -5.9739 -5.9739 -5.3117 -5.3117 -5.2896 -5.2896 -1.2924 -1.2924 -1.2147 -1.2147 -0.2138 -0.2138 -0.1287 -0.1287 0.1286 0.1286 0.3411 0.3411 0.4073 0.4073 0.4956 0.4956 0.7306 0.7306 0.9714 0.9714 1.2303 1.2303 1.3521 1.3521 1.3819 1.3819 1.6388 1.6388 2.2696 2.2696 2.4723 2.4723 3.1023 3.1023 3.1601 3.1601 6.8956 6.8956 7.3883 7.3883 8.4666 8.4666 9.2555 9.2555 9.3869 9.3869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2334-0.0310 ( 6633 PWs) bands (ev): -15.9508 -15.9508 -15.8846 -15.8846 -10.6721 -10.6721 -10.5987 -10.5987 -6.1108 -6.1108 -5.9811 -5.9811 -5.3630 -5.3630 -5.3313 -5.3313 -1.4353 -1.4353 -1.3274 -1.3274 -0.0996 -0.0996 0.0279 0.0279 0.1746 0.1746 0.2790 0.2790 0.4165 0.4165 0.5577 0.5577 0.7113 0.7113 1.0086 1.0086 1.1830 1.1830 1.3834 1.3834 1.5151 1.5151 1.6377 1.6377 2.2415 2.2415 2.3471 2.3471 2.9074 2.9074 3.0428 3.0428 6.3147 6.3147 7.7611 7.7611 8.3357 8.3357 9.0789 9.0790 9.9160 9.9160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2334 0.1882 ( 6641 PWs) bands (ev): -15.9486 -15.9486 -15.8860 -15.8860 -10.6674 -10.6674 -10.6097 -10.6097 -6.1161 -6.1161 -5.9748 -5.9748 -5.3663 -5.3663 -5.3283 -5.3283 -1.3373 -1.3373 -1.2089 -1.2089 -0.1282 -0.1282 -0.0149 -0.0149 0.1260 0.1260 0.2505 0.2505 0.3826 0.3826 0.5121 0.5121 0.7090 0.7090 1.0147 1.0147 1.1649 1.1649 1.3046 1.3046 1.4248 1.4248 1.6165 1.6165 2.1711 2.1711 2.3941 2.3941 2.9926 2.9926 3.0473 3.0473 6.7498 6.7498 7.8830 7.8830 8.6293 8.6293 9.1511 9.1511 9.6366 9.6366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2334-0.4693 ( 6657 PWs) bands (ev): -15.9459 -15.9459 -15.8877 -15.8877 -10.6689 -10.6689 -10.6162 -10.6162 -6.1179 -6.1179 -5.9718 -5.9718 -5.3470 -5.3470 -5.3171 -5.3171 -1.3710 -1.3710 -1.2674 -1.2674 -0.1191 -0.1191 -0.0364 -0.0364 0.1168 0.1168 0.2924 0.2924 0.4201 0.4201 0.5049 0.5049 0.7013 0.7013 1.0097 1.0097 1.1775 1.1775 1.3514 1.3514 1.4491 1.4491 1.6327 1.6327 2.1640 2.1640 2.4316 2.4316 2.8721 2.8721 2.9820 2.9820 7.0862 7.0862 7.8719 7.8719 8.4151 8.4151 9.2797 9.2797 9.6801 9.6801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2334-0.2501 ( 6635 PWs) bands (ev): -15.9482 -15.9482 -15.8862 -15.8862 -10.6742 -10.6742 -10.6046 -10.6046 -6.1128 -6.1128 -5.9778 -5.9778 -5.3422 -5.3422 -5.3214 -5.3214 -1.4596 -1.4596 -1.3805 -1.3805 -0.1226 -0.1226 -0.0042 -0.0042 0.1679 0.1679 0.3273 0.3273 0.4461 0.4461 0.5756 0.5756 0.7053 0.7053 1.0051 1.0051 1.1913 1.1913 1.4396 1.4396 1.5596 1.5596 1.6540 1.6540 2.2340 2.2340 2.3711 2.3711 2.8254 2.8254 2.9156 2.9156 6.5418 6.5418 7.8452 7.8452 8.2574 8.2574 9.2542 9.2542 9.6074 9.6074 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4669-0.0619 ( 6669 PWs) bands (ev): -15.9372 -15.9372 -15.8748 -15.8748 -10.6345 -10.6345 -10.5526 -10.5526 -6.1002 -6.1002 -5.9780 -5.9780 -5.4068 -5.4068 -5.3739 -5.3739 -1.4241 -1.4241 -1.2434 -1.2434 -0.0890 -0.0890 -0.0156 -0.0156 0.0938 0.0938 0.2198 0.2198 0.4159 0.4159 0.5353 0.5353 0.6858 0.6858 0.9391 0.9391 1.0746 1.0746 1.1564 1.1564 1.3521 1.3521 1.7894 1.7894 2.1005 2.1005 2.2168 2.2168 2.8028 2.8028 2.9410 2.9410 7.1965 7.1965 8.0605 8.0605 8.1712 8.1712 9.2005 9.2005 10.1276 10.1276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4669 0.1573 ( 6661 PWs) bands (ev): -15.9357 -15.9357 -15.8758 -15.8758 -10.6235 -10.6235 -10.5648 -10.5648 -6.1070 -6.1070 -5.9710 -5.9710 -5.4194 -5.4194 -5.3763 -5.3763 -1.4081 -1.4081 -1.2289 -1.2289 -0.0916 -0.0916 0.0214 0.0214 0.0931 0.0931 0.2027 0.2027 0.3801 0.3801 0.5439 0.5439 0.6785 0.6785 0.9411 0.9411 1.0973 1.0973 1.1608 1.1608 1.3501 1.3501 1.7666 1.7666 2.1190 2.1190 2.2182 2.2182 2.8329 2.8329 2.9296 2.9296 7.3297 7.3297 7.9431 7.9431 8.3394 8.3394 9.2569 9.2569 9.6254 9.6254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4669-0.5003 ( 6652 PWs) bands (ev): -15.9337 -15.9337 -15.8771 -15.8771 -10.6123 -10.6123 -10.5785 -10.5785 -6.1097 -6.1097 -5.9677 -5.9677 -5.4121 -5.4121 -5.3722 -5.3722 -1.5363 -1.5363 -1.3719 -1.3719 -0.0021 -0.0021 0.0594 0.0594 0.1301 0.1301 0.2775 0.2775 0.4550 0.4550 0.5702 0.5702 0.7289 0.7289 0.9476 0.9476 1.1294 1.1294 1.2317 1.2317 1.4388 1.4388 1.7809 1.7809 2.0708 2.0708 2.2346 2.2346 2.6921 2.6921 2.8001 2.8001 7.1946 7.1946 7.7902 7.7902 8.3955 8.3955 9.4013 9.4013 9.6136 9.6136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4669-0.2811 ( 6651 PWs) bands (ev): -15.9353 -15.9353 -15.8760 -15.8760 -10.6280 -10.6280 -10.5617 -10.5617 -6.1033 -6.1033 -5.9744 -5.9744 -5.3988 -5.3988 -5.3704 -5.3704 -1.5496 -1.5496 -1.3838 -1.3838 -0.0269 -0.0269 0.0264 0.0264 0.1552 0.1552 0.2848 0.2848 0.4829 0.4829 0.5660 0.5660 0.7491 0.7491 0.9464 0.9464 1.1206 1.1206 1.2061 1.2061 1.4373 1.4373 1.8032 1.8032 2.0754 2.0754 2.2183 2.2183 2.6735 2.6735 2.7958 2.7958 7.1010 7.1010 7.8498 7.8498 8.1744 8.1744 9.4653 9.4653 10.0933 10.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7003 0.0929 ( 6678 PWs) bands (ev): -15.9304 -15.9304 -15.8698 -15.8698 -10.6146 -10.6146 -10.5298 -10.5298 -6.0950 -6.0950 -5.9769 -5.9769 -5.4294 -5.4294 -5.3964 -5.3964 -1.4073 -1.4073 -1.2063 -1.2063 -0.1414 -0.1414 -0.0476 -0.0476 0.1008 0.1008 0.1715 0.1715 0.3804 0.3804 0.4989 0.4989 0.7250 0.7250 0.8263 0.8263 1.0508 1.0508 1.1484 1.1484 1.3639 1.3639 1.8968 1.8968 1.9883 1.9883 2.1156 2.1156 2.7527 2.7527 2.9068 2.9068 7.6370 7.6370 7.9104 7.9104 8.1516 8.1516 9.4499 9.4499 9.8730 9.8730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7003 0.3121 ( 6654 PWs) bands (ev): -15.9290 -15.9290 -15.8708 -15.8708 -10.6030 -10.6030 -10.5407 -10.5407 -6.1008 -6.1008 -5.9710 -5.9710 -5.4362 -5.4362 -5.3977 -5.3977 -1.5258 -1.5258 -1.3263 -1.3263 -0.0376 -0.0376 0.0181 0.0181 0.1403 0.1403 0.2237 0.2237 0.4363 0.4363 0.5570 0.5570 0.7387 0.7387 0.8393 0.8393 1.0715 1.0715 1.1551 1.1551 1.4007 1.4007 1.9055 1.9055 1.9866 1.9866 2.1464 2.1464 2.6984 2.6984 2.8444 2.8444 7.3593 7.3593 7.7702 7.7702 8.0922 8.0922 9.4031 9.4031 9.9844 9.9844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7003-0.3455 ( 6630 PWs) bands (ev): -15.9275 -15.9275 -15.8718 -15.8718 -10.5833 -10.5833 -10.5596 -10.5596 -6.1061 -6.1061 -5.9657 -5.9657 -5.4425 -5.4425 -5.3994 -5.3994 -1.6204 -1.6204 -1.4267 -1.4267 -0.0209 -0.0209 0.0791 0.0791 0.1497 0.1497 0.3146 0.3146 0.4663 0.4663 0.6406 0.6406 0.7697 0.7697 0.8781 0.8781 1.0993 1.0993 1.1754 1.1754 1.4547 1.4547 1.8703 1.8703 2.0321 2.0321 2.1504 2.1504 2.6640 2.6640 2.7454 2.7454 7.1349 7.1349 7.5317 7.5317 8.1702 8.1702 9.3420 9.3420 10.1907 10.1908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 6621 PWs) bands (ev): -15.9354 -15.9354 -15.9093 -15.9093 -10.6785 -10.6785 -10.6529 -10.6529 -6.0467 -6.0467 -5.9976 -5.9976 -5.3316 -5.3316 -5.3189 -5.3189 -1.4035 -1.4035 -1.4006 -1.4006 -0.0294 -0.0294 0.0410 0.0410 0.1472 0.1472 0.2633 0.2633 0.4483 0.4483 0.4951 0.4951 0.7510 0.7510 0.8646 0.8646 1.2939 1.2939 1.3620 1.3620 1.6648 1.6648 1.7271 1.7271 2.1310 2.1310 2.2279 2.2279 3.1635 3.1635 3.1970 3.1970 6.3299 6.3299 6.9232 6.9232 9.0204 9.0204 9.4479 9.4479 10.2217 10.2217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.2192 ( 6631 PWs) bands (ev): -15.9339 -15.9339 -15.9096 -15.9096 -10.6830 -10.6830 -10.6583 -10.6583 -6.0467 -6.0467 -5.9940 -5.9940 -5.3193 -5.3193 -5.3079 -5.3079 -1.3426 -1.3426 -1.3274 -1.3274 -0.1084 -0.1084 -0.0482 -0.0482 0.1429 0.1429 0.2744 0.2744 0.4159 0.4159 0.4640 0.4640 0.7695 0.7695 0.8716 0.8716 1.2690 1.2690 1.3460 1.3460 1.5256 1.5256 1.6022 1.6022 2.2304 2.2304 2.3498 2.3498 3.1689 3.1689 3.2197 3.2197 6.5909 6.5909 7.0532 7.0532 9.1038 9.1038 9.5216 9.5216 10.1032 10.1032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.4384 ( 6612 PWs) bands (ev): -15.9324 -15.9324 -15.9098 -15.9098 -10.6874 -10.6874 -10.6637 -10.6637 -6.0468 -6.0468 -5.9906 -5.9906 -5.3067 -5.3067 -5.2971 -5.2971 -1.2713 -1.2713 -1.2432 -1.2432 -0.1881 -0.1881 -0.1461 -0.1461 0.1335 0.1335 0.2814 0.2814 0.3875 0.3875 0.4245 0.4245 0.7840 0.7840 0.8781 0.8781 1.2304 1.2304 1.3080 1.3080 1.4480 1.4480 1.5221 1.5221 2.3249 2.3249 2.4260 2.4260 3.1751 3.1751 3.2325 3.2325 6.9779 6.9779 7.0894 7.0894 9.0999 9.0999 9.5898 9.5898 10.3040 10.3040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2334-0.0310 ( 6637 PWs) bands (ev): -15.9294 -15.9294 -15.9041 -15.9041 -10.6563 -10.6563 -10.6285 -10.6285 -6.0521 -6.0521 -6.0040 -6.0040 -5.3551 -5.3551 -5.3413 -5.3413 -1.4052 -1.4052 -1.3624 -1.3624 -0.0223 -0.0223 0.0543 0.0543 0.1310 0.1310 0.2810 0.2810 0.3561 0.3561 0.4724 0.4724 0.7463 0.7463 0.9298 0.9298 1.2773 1.2773 1.3798 1.3798 1.5470 1.5470 1.6202 1.6202 2.0654 2.0654 2.1554 2.1554 3.0484 3.0484 3.1059 3.1059 6.7658 6.7658 7.3172 7.3172 9.1090 9.1090 9.4508 9.4508 10.3160 10.3161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2334 0.1882 ( 6643 PWs) bands (ev): -15.9282 -15.9282 -15.9043 -15.9043 -10.6564 -10.6564 -10.6345 -10.6345 -6.0535 -6.0535 -6.0005 -6.0005 -5.3576 -5.3576 -5.3417 -5.3417 -1.3014 -1.3014 -1.2525 -1.2525 -0.0567 -0.0567 0.0003 0.0003 0.0863 0.0863 0.2523 0.2523 0.3315 0.3315 0.4350 0.4350 0.7444 0.7444 0.9305 0.9305 1.2445 1.2445 1.3122 1.3122 1.4547 1.4547 1.5689 1.5689 2.0262 2.0262 2.1883 2.1883 3.1753 3.1753 3.1993 3.1993 7.0236 7.0236 7.4361 7.4361 9.3999 9.3999 9.5269 9.5269 9.7328 9.7328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2334-0.4693 ( 6629 PWs) bands (ev): -15.9268 -15.9268 -15.9046 -15.9046 -10.6596 -10.6596 -10.6393 -10.6393 -6.0530 -6.0530 -5.9980 -5.9980 -5.3416 -5.3416 -5.3292 -5.3292 -1.3425 -1.3425 -1.3034 -1.3034 -0.0974 -0.0974 -0.0392 -0.0392 0.1221 0.1221 0.2849 0.2849 0.3695 0.3695 0.4316 0.4316 0.7348 0.7348 0.9230 0.9230 1.2566 1.2566 1.3444 1.3444 1.4727 1.4727 1.5667 1.5667 2.1268 2.1268 2.2999 2.2999 3.0255 3.0255 3.1034 3.1034 7.1773 7.1773 7.4177 7.4177 9.0316 9.0316 9.5375 9.5375 10.1075 10.1075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2334-0.2501 ( 6649 PWs) bands (ev): -15.9280 -15.9280 -15.9043 -15.9043 -10.6597 -10.6597 -10.6331 -10.6331 -6.0516 -6.0516 -6.0015 -6.0015 -5.3386 -5.3386 -5.3293 -5.3293 -1.4393 -1.4393 -1.4067 -1.4067 -0.0829 -0.0829 0.0073 0.0073 0.1475 0.1475 0.3002 0.3002 0.4049 0.4049 0.5017 0.5017 0.7395 0.7395 0.9231 0.9231 1.2827 1.2827 1.4105 1.4105 1.5728 1.5728 1.6268 1.6268 2.1804 2.1804 2.2887 2.2887 2.9078 2.9078 2.9525 2.9525 6.8649 6.8649 7.3368 7.3368 8.9657 8.9657 9.5243 9.5243 10.2045 10.2045 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4669-0.0619 ( 6660 PWs) bands (ev): -15.9173 -15.9173 -15.8934 -15.8934 -10.6103 -10.6103 -10.5790 -10.5790 -6.0642 -6.0642 -6.0187 -6.0187 -5.4031 -5.4031 -5.3892 -5.3892 -1.3759 -1.3759 -1.3045 -1.3045 -0.0029 -0.0029 0.0368 0.0368 0.1221 0.1221 0.2056 0.2056 0.2667 0.2667 0.4852 0.4852 0.7338 0.7338 0.9279 0.9279 1.1339 1.1339 1.3211 1.3211 1.4240 1.4240 1.6666 1.6666 1.9393 1.9393 2.0071 2.0071 2.9363 2.9363 3.0250 3.0250 7.4474 7.4474 7.7771 7.7771 8.7812 8.7812 9.4306 9.4306 10.0592 10.0592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4669 0.1573 ( 6642 PWs) bands (ev): -15.9165 -15.9165 -15.8936 -15.8936 -10.6062 -10.6062 -10.5839 -10.5839 -6.0670 -6.0670 -6.0157 -6.0157 -5.4131 -5.4131 -5.3956 -5.3956 -1.3578 -1.3578 -1.2883 -1.2883 -0.0259 -0.0259 0.0566 0.0566 0.1086 0.1086 0.1890 0.1890 0.2631 0.2631 0.5025 0.5025 0.7332 0.7332 0.9352 0.9352 1.1595 1.1595 1.3124 1.3124 1.4359 1.4359 1.6845 1.6845 1.8748 1.8748 1.9815 1.9815 3.0267 3.0267 3.0953 3.0953 7.4255 7.4255 7.6332 7.6332 8.6835 8.6835 9.1555 9.1555 10.0201 10.0201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4669-0.5003 ( 6643 PWs) bands (ev): -15.9156 -15.9156 -15.8940 -15.8940 -10.6027 -10.6027 -10.5897 -10.5897 -6.0677 -6.0677 -6.0142 -6.0142 -5.4075 -5.4075 -5.3915 -5.3915 -1.4879 -1.4879 -1.4244 -1.4244 0.0148 0.0148 0.0712 0.0712 0.1641 0.1641 0.2549 0.2549 0.4001 0.4001 0.5226 0.5226 0.7556 0.7556 0.9495 0.9495 1.2465 1.2465 1.3402 1.3402 1.4979 1.4979 1.6782 1.6782 1.8681 1.8681 2.0252 2.0252 2.9116 2.9116 2.9844 2.9844 7.2267 7.2267 7.4168 7.4168 8.6688 8.6688 8.9744 8.9744 10.2083 10.2083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4669-0.2811 ( 6647 PWs) bands (ev): -15.9164 -15.9164 -15.8937 -15.8937 -10.6085 -10.6085 -10.5831 -10.5831 -6.0650 -6.0650 -6.0171 -6.0171 -5.3971 -5.3971 -5.3854 -5.3854 -1.5032 -1.5032 -1.4375 -1.4375 -0.0035 -0.0035 0.0871 0.0871 0.1607 0.1607 0.2694 0.2694 0.4171 0.4171 0.5138 0.5138 0.7616 0.7616 0.9411 0.9411 1.2167 1.2167 1.3422 1.3422 1.4807 1.4807 1.6589 1.6589 1.9499 1.9499 2.0605 2.0605 2.8128 2.8128 2.9080 2.9080 7.2350 7.2350 7.5229 7.5229 8.7405 8.7405 9.3877 9.3877 10.1905 10.1905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7003 0.0929 ( 6674 PWs) bands (ev): -15.9113 -15.9113 -15.8881 -15.8881 -10.5865 -10.5865 -10.5539 -10.5539 -6.0711 -6.0711 -6.0271 -6.0271 -5.4277 -5.4277 -5.4144 -5.4144 -1.3533 -1.3533 -1.2742 -1.2742 -0.0216 -0.0216 0.0145 0.0145 0.0938 0.0938 0.1508 0.1508 0.3149 0.3149 0.3748 0.3748 0.8211 0.8211 0.8938 0.8938 1.1302 1.1302 1.2194 1.2194 1.4522 1.4522 1.7157 1.7157 1.8472 1.8472 1.9453 1.9453 2.8857 2.8857 3.0038 3.0038 7.7131 7.7131 7.7778 7.7778 8.6985 8.6985 9.4293 9.4293 9.8795 9.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7003 0.3121 ( 6648 PWs) bands (ev): -15.9106 -15.9106 -15.8884 -15.8884 -10.5816 -10.5816 -10.5577 -10.5577 -6.0736 -6.0736 -6.0249 -6.0249 -5.4333 -5.4333 -5.4180 -5.4180 -1.4677 -1.4677 -1.3900 -1.3900 0.0062 0.0062 0.1017 0.1017 0.1421 0.1421 0.2063 0.2063 0.3658 0.3658 0.4506 0.4506 0.8436 0.8436 0.9039 0.9039 1.1597 1.1597 1.2493 1.2493 1.4777 1.4777 1.7485 1.7485 1.8211 1.8211 1.9378 1.9378 2.8798 2.8798 2.9901 2.9901 7.3612 7.3612 7.4443 7.4443 8.5532 8.5532 9.2451 9.2451 10.2261 10.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7003-0.3455 ( 6652 PWs) bands (ev): -15.9099 -15.9099 -15.8886 -15.8886 -10.5736 -10.5736 -10.5645 -10.5645 -6.0761 -6.0761 -6.0230 -6.0230 -5.4387 -5.4387 -5.4217 -5.4217 -1.5612 -1.5612 -1.4866 -1.4866 0.0112 0.0112 0.1044 0.1044 0.1747 0.1747 0.2333 0.2333 0.4715 0.4715 0.5605 0.5605 0.8726 0.8726 0.9291 0.9291 1.2165 1.2165 1.2819 1.2819 1.5101 1.5101 1.7659 1.7659 1.8088 1.8088 1.9092 1.9092 2.8820 2.8820 2.9552 2.9552 7.1096 7.1096 7.1550 7.1550 8.4073 8.4073 8.9608 8.9608 10.6266 10.6266 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.9920 ev ! total energy = -276.08697567 Ry Harris-Foulkes estimate = -276.08697567 Ry estimated scf accuracy < 2.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -115.84729435 Ry hartree contribution = 88.66278393 Ry xc contribution = -78.89616124 Ry ewald contribution = -170.00630401 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AgH3BrN.save init_run : 2.66s CPU 2.78s WALL ( 1 calls) electrons : 63.96s CPU 65.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.20s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 54.26s CPU 55.23s WALL ( 10 calls) sum_band : 8.80s CPU 8.92s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.06s WALL ( 11 calls) newd : 0.81s CPU 0.84s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.26s WALL ( 882 calls) cegterg : 51.74s CPU 52.77s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.25s CPU 1.14s WALL ( 420 calls) addusdens : 0.66s CPU 0.67s WALL ( 10 calls) Called by *egterg: h_psi : 35.29s CPU 35.89s WALL ( 1580 calls) s_psi : 1.73s CPU 1.83s WALL ( 1580 calls) g_psi : 0.08s CPU 0.10s WALL ( 1118 calls) cdiaghg : 10.95s CPU 10.24s WALL ( 1538 calls) cegterg:over : 2.07s CPU 2.16s WALL ( 1118 calls) cegterg:upda : 1.41s CPU 1.72s WALL ( 1118 calls) cegterg:last : 0.40s CPU 0.62s WALL ( 420 calls) cdiaghg:chol : 0.58s CPU 0.61s WALL ( 1538 calls) cdiaghg:inve : 0.36s CPU 0.37s WALL ( 1538 calls) cdiaghg:para : 0.50s CPU 0.63s WALL ( 3076 calls) Called by h_psi: h_psi:vloc : 30.46s CPU 31.33s WALL ( 1580 calls) h_psi:vnl : 4.67s CPU 4.37s WALL ( 1580 calls) add_vuspsi : 2.15s CPU 2.06s WALL ( 1580 calls) General routines calbec : 3.34s CPU 3.08s WALL ( 2000 calls) fft : 0.13s CPU 0.14s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 33.45s CPU 34.35s WALL ( 338540 calls) interpolate : 0.04s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 12.43s CPU 12.78s WALL ( 338949 calls) PWSCF : 1m11.20s CPU 1m14.17s WALL This run was terminated on: 18:17:51 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=