Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:15: 9 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 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 110 64 19 3157 1382 225 Max 112 65 20 3159 1404 227 Sum 3991 2305 689 113705 50237 8129 bravais-lattice index = 14 lattice parameter (alat) = 12.9865 a.u. unit-cell volume = 1154.2206 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 12.986539 celldm(2)= 1.000000 celldm(3)= 0.576338 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.404836 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.404836 0.914390 0.000000 ) a(3) = ( 0.000000 0.000000 0.576338 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.442739 -0.000000 ) b(2) = ( 0.000000 1.093626 -0.000000 ) b(3) = ( 0.000000 0.000000 1.735092 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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. # 4 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) P 5.00 30.97380 P( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion 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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 52 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2891821), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5783642), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8675462), wk = 0.0104167 k( 5) = ( 0.0000000 0.2734065 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2734065 0.2891821), wk = 0.0208333 k( 7) = ( 0.0000000 0.2734065 0.5783642), wk = 0.0208333 k( 8) = ( 0.0000000 0.2734065 -0.8675462), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5468129 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5468129 0.2891821), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5468129 0.5783642), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5468129 -0.8675462), wk = 0.0104167 k( 13) = ( 0.2500000 0.1106847 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.1106847 0.2891821), wk = 0.0208333 k( 15) = ( 0.2500000 0.1106847 0.5783642), wk = 0.0208333 k( 16) = ( 0.2500000 0.1106847 -0.8675462), wk = 0.0208333 k( 17) = ( 0.2500000 0.3840911 -0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.3840911 0.2891821), wk = 0.0208333 k( 19) = ( 0.2500000 0.3840911 0.5783642), wk = 0.0208333 k( 20) = ( 0.2500000 0.3840911 -0.8675462), wk = 0.0208333 k( 21) = ( 0.2500000 -0.4361283 0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 -0.4361283 0.2891821), wk = 0.0208333 k( 23) = ( 0.2500000 -0.4361283 0.5783642), wk = 0.0208333 k( 24) = ( 0.2500000 -0.4361283 -0.8675462), wk = 0.0208333 k( 25) = ( 0.2500000 -0.1627218 -0.0000000), wk = 0.0208333 k( 26) = ( 0.2500000 -0.1627218 0.2891821), wk = 0.0208333 k( 27) = ( 0.2500000 -0.1627218 0.5783642), wk = 0.0208333 k( 28) = ( 0.2500000 -0.1627218 -0.8675462), wk = 0.0208333 k( 29) = ( -0.5000000 -0.2213693 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.2213693 0.2891821), wk = 0.0208333 k( 31) = ( -0.5000000 -0.2213693 0.5783642), wk = 0.0208333 k( 32) = ( -0.5000000 -0.2213693 -0.8675462), wk = 0.0104167 k( 33) = ( -0.5000000 0.0520371 0.0000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.0520371 0.2891821), wk = 0.0208333 k( 35) = ( -0.5000000 0.0520371 0.5783642), wk = 0.0208333 k( 36) = ( -0.5000000 0.0520371 -0.8675462), wk = 0.0208333 k( 37) = ( -0.5000000 -0.7681822 0.0000000), wk = 0.0104167 k( 38) = ( -0.5000000 -0.7681822 0.2891821), wk = 0.0208333 k( 39) = ( -0.5000000 -0.7681822 0.5783642), wk = 0.0208333 k( 40) = ( -0.5000000 -0.7681822 -0.8675462), wk = 0.0104167 k( 41) = ( 0.0000000 -0.2734065 0.2891821), wk = 0.0208333 k( 42) = ( 0.0000000 -0.2734065 0.5783642), wk = 0.0208333 k( 43) = ( -0.2500000 -0.1106847 0.2891821), wk = 0.0208333 k( 44) = ( -0.2500000 -0.1106847 0.5783642), wk = 0.0208333 k( 45) = ( -0.2500000 -0.3840911 0.2891821), wk = 0.0208333 k( 46) = ( -0.2500000 -0.3840911 0.5783642), wk = 0.0208333 k( 47) = ( -0.2500000 0.4361283 0.2891821), wk = 0.0208333 k( 48) = ( -0.2500000 0.4361283 0.5783642), wk = 0.0208333 k( 49) = ( -0.2500000 0.1627218 0.2891821), wk = 0.0208333 k( 50) = ( -0.2500000 0.1627218 0.5783642), wk = 0.0208333 k( 51) = ( 0.5000000 -0.0520371 0.2891821), wk = 0.0208333 k( 52) = ( 0.5000000 -0.0520371 0.5783642), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0208333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0208333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0208333 k( 15) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0208333 k( 16) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0208333 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0208333 k( 18) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 19) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0208333 k( 21) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0208333 k( 22) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0208333 k( 25) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 27) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 28) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0208333 k( 29) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0104167 k( 30) = ( -0.5000000 -0.0000000 0.1666667), wk = 0.0208333 k( 31) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0208333 k( 32) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0104167 k( 33) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 34) = ( -0.5000000 0.2500000 0.1666667), wk = 0.0208333 k( 35) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0208333 k( 36) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 41) = ( 0.0000000 -0.2500000 0.1666667), wk = 0.0208333 k( 42) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0208333 k( 43) = ( -0.2500000 -0.0000000 0.1666667), wk = 0.0208333 k( 44) = ( -0.2500000 -0.0000000 0.3333333), wk = 0.0208333 k( 45) = ( -0.2500000 -0.2500000 0.1666667), wk = 0.0208333 k( 46) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0208333 k( 47) = ( -0.2500000 0.5000000 0.1666667), wk = 0.0208333 k( 48) = ( -0.2500000 0.5000000 0.3333333), wk = 0.0208333 k( 49) = ( -0.2500000 0.2500000 0.1666667), wk = 0.0208333 k( 50) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0208333 k( 51) = ( 0.5000000 -0.2500000 0.1666667), wk = 0.0208333 k( 52) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0208333 Dense grid: 113705 G-vectors FFT dimensions: ( 75, 75, 45) Smooth grid: 50237 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 364, 68) NL pseudopotentials 0.49 Mb ( 182, 176) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 3158) G-vector shells 0.01 Mb ( 1533) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.51 Mb ( 364, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.37 Mb ( 176, 2, 68) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.99955, renormalised to 56.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 69.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 18.1 secs total energy = -211.24483008 Ry Harris-Foulkes estimate = -213.62742832 Ry estimated scf accuracy < 3.60682743 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-03, avg # of iterations = 3.3 total cpu time spent up to now is 28.7 secs total energy = -211.74258870 Ry Harris-Foulkes estimate = -213.19676304 Ry estimated scf accuracy < 2.80349620 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-03, avg # of iterations = 4.2 total cpu time spent up to now is 37.7 secs total energy = -212.36574777 Ry Harris-Foulkes estimate = -212.41056940 Ry estimated scf accuracy < 0.08873228 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 4.7 total cpu time spent up to now is 51.3 secs total energy = -212.46898157 Ry Harris-Foulkes estimate = -212.49197731 Ry estimated scf accuracy < 0.04783363 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-05, avg # of iterations = 3.0 total cpu time spent up to now is 59.0 secs total energy = -212.47587953 Ry Harris-Foulkes estimate = -212.47630700 Ry estimated scf accuracy < 0.00092233 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-06, avg # of iterations = 5.4 total cpu time spent up to now is 73.5 secs total energy = -212.47925952 Ry Harris-Foulkes estimate = -212.48096254 Ry estimated scf accuracy < 0.00469690 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 3.7 total cpu time spent up to now is 84.2 secs total energy = -212.47976948 Ry Harris-Foulkes estimate = -212.47981527 Ry estimated scf accuracy < 0.00016846 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 90.7 secs total energy = -212.47975712 Ry Harris-Foulkes estimate = -212.47977626 Ry estimated scf accuracy < 0.00005597 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.99E-08, avg # of iterations = 3.3 total cpu time spent up to now is 100.3 secs total energy = -212.47977759 Ry Harris-Foulkes estimate = -212.47977829 Ry estimated scf accuracy < 0.00000197 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 3.4 total cpu time spent up to now is 108.5 secs total energy = -212.47977767 Ry Harris-Foulkes estimate = -212.47977787 Ry estimated scf accuracy < 0.00000029 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 4.0 total cpu time spent up to now is 120.1 secs total energy = -212.47977780 Ry Harris-Foulkes estimate = -212.47977800 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 3.4 total cpu time spent up to now is 129.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6293 PWs) bands (ev): -20.4396 -20.4396 -20.3565 -20.3565 -17.7485 -17.7485 -17.7029 -17.7029 -16.2483 -16.2483 -16.2420 -16.2420 -9.0350 -9.0350 -8.8892 -8.8892 -8.8366 -8.8366 -8.8076 -8.8076 -8.7409 -8.7409 -8.7274 -8.7274 -7.5821 -7.5821 -7.1316 -7.1316 -4.8598 -4.8598 -3.3992 -3.3992 -3.2288 -3.2288 -2.8574 -2.8574 -2.3446 -2.3446 -2.3181 -2.3181 -0.8850 -0.8850 -0.5931 -0.5931 -0.5314 -0.5314 0.0201 0.0201 0.2644 0.2644 0.6078 0.6078 0.6409 0.6409 0.9630 0.9630 6.1428 6.1428 7.1085 7.1085 7.7688 7.7688 8.4254 8.4254 9.0806 9.0806 9.3289 9.3289 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 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 0.2892 ( 6280 PWs) bands (ev): -20.4286 -20.4286 -20.3495 -20.3495 -17.7455 -17.7455 -17.6799 -17.6799 -16.2397 -16.2397 -16.2342 -16.2342 -9.0353 -9.0353 -8.9440 -8.9440 -8.8208 -8.8208 -8.8120 -8.8120 -8.7936 -8.7936 -8.7208 -8.7208 -7.6134 -7.6134 -7.2988 -7.2988 -4.7867 -4.7867 -3.3831 -3.3831 -3.2248 -3.2248 -2.9760 -2.9760 -2.4062 -2.4062 -2.3358 -2.3358 -0.6793 -0.6793 -0.5274 -0.5274 -0.3520 -0.3520 0.0238 0.0238 0.1615 0.1615 0.3997 0.3997 0.5316 0.5316 0.9332 0.9332 6.1942 6.1942 7.4433 7.4433 8.1123 8.1123 8.2720 8.2720 8.8355 8.8355 9.2417 9.2417 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 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 0.5784 ( 6262 PWs) bands (ev): -20.4067 -20.4067 -20.3354 -20.3354 -17.7339 -17.7339 -17.6388 -17.6388 -16.2222 -16.2222 -16.2189 -16.2189 -9.0394 -9.0394 -9.0364 -9.0364 -8.8988 -8.8988 -8.8212 -8.8212 -8.7864 -8.7864 -8.7079 -8.7079 -7.6904 -7.6904 -7.6200 -7.6200 -4.6184 -4.6184 -3.3663 -3.3663 -3.2111 -3.2111 -3.1174 -3.1174 -2.5032 -2.5032 -2.3978 -2.3978 -0.3881 -0.3881 -0.3375 -0.3375 -0.0681 -0.0681 -0.0255 -0.0255 0.0018 0.0018 0.0246 0.0246 0.3948 0.3948 0.7991 0.7991 6.3207 6.3207 7.5692 7.5692 8.1472 8.1472 8.7947 8.7947 8.8076 8.8076 9.4609 9.4609 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 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 0.0000-0.8675 ( 6272 PWs) bands (ev): -20.3957 -20.3957 -20.3284 -20.3284 -17.7268 -17.7268 -17.6194 -17.6194 -16.2128 -16.2128 -16.2119 -16.2119 -9.0799 -9.0799 -9.0370 -9.0370 -8.9500 -8.9500 -8.8262 -8.8262 -8.7693 -8.7693 -8.7019 -8.7019 -7.7764 -7.7764 -7.7347 -7.7347 -4.5188 -4.5188 -3.3706 -3.3706 -3.1800 -3.1800 -3.1787 -3.1787 -2.5474 -2.5474 -2.4330 -2.4330 -0.3107 -0.3107 -0.1885 -0.1885 -0.1797 -0.1797 -0.1089 -0.1089 0.0160 0.0160 0.0418 0.0418 0.3344 0.3344 0.7161 0.7161 6.4472 6.4472 7.2067 7.2067 8.5276 8.5276 8.6347 8.6347 9.1529 9.1529 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2734-0.0000 ( 6275 PWs) bands (ev): -20.4267 -20.4267 -20.3679 -20.3679 -17.7487 -17.7487 -17.7168 -17.7168 -16.2388 -16.2388 -16.2345 -16.2345 -9.0137 -9.0137 -8.8627 -8.8627 -8.8251 -8.8251 -8.8192 -8.8192 -8.7920 -8.7920 -8.7497 -8.7497 -7.5156 -7.5156 -7.2104 -7.2104 -4.6780 -4.6780 -3.7005 -3.7005 -3.1091 -3.1091 -2.8714 -2.8714 -2.3657 -2.3657 -2.3346 -2.3346 -0.8106 -0.8106 -0.5697 -0.5697 -0.4827 -0.4827 -0.0408 -0.0408 0.3161 0.3161 0.5534 0.5534 0.6888 0.6888 0.9164 0.9164 6.5363 6.5363 7.1191 7.1191 7.4681 7.4681 8.6578 8.6578 9.1352 9.1353 9.1870 9.1870 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 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 0.2734 0.2892 ( 6268 PWs) bands (ev): -20.4165 -20.4165 -20.3605 -20.3605 -17.7417 -17.7417 -17.6956 -17.6956 -16.2316 -16.2316 -16.2279 -16.2279 -9.0213 -9.0213 -8.9071 -8.9071 -8.8352 -8.8352 -8.8172 -8.8172 -8.7986 -8.7986 -8.7843 -8.7843 -7.5538 -7.5538 -7.3400 -7.3400 -4.6108 -4.6108 -3.6503 -3.6503 -3.1578 -3.1578 -2.9836 -2.9836 -2.4178 -2.4178 -2.3694 -2.3694 -0.6062 -0.6062 -0.4350 -0.4350 -0.3831 -0.3831 -0.0392 -0.0392 0.2189 0.2189 0.4715 0.4715 0.4835 0.4835 0.8522 0.8522 6.6155 6.6155 7.4261 7.4261 7.8217 7.8217 8.3686 8.3686 8.7163 8.7163 9.3225 9.3228 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 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 0.2734 0.5784 ( 6277 PWs) bands (ev): -20.3960 -20.3960 -20.3456 -20.3456 -17.7237 -17.7237 -17.6566 -17.6566 -16.2170 -16.2170 -16.2148 -16.2148 -9.0567 -9.0567 -8.9706 -8.9706 -8.9095 -8.9095 -8.8474 -8.8474 -8.8072 -8.8072 -8.7736 -8.7736 -7.6360 -7.6360 -7.5844 -7.5844 -4.4531 -4.4531 -3.5769 -3.5769 -3.2024 -3.2024 -3.1341 -3.1341 -2.5185 -2.5185 -2.4470 -2.4470 -0.3338 -0.3338 -0.2696 -0.2696 -0.0931 -0.0931 -0.0415 -0.0415 0.0485 0.0485 0.1131 0.1131 0.3483 0.3483 0.6667 0.6667 6.7344 6.7344 7.6991 7.6991 8.2192 8.2192 8.5222 8.5222 8.6382 8.6382 9.3041 9.3041 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 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 0.2734-0.8675 ( 6292 PWs) bands (ev): -20.3857 -20.3857 -20.3381 -20.3381 -17.7138 -17.7138 -17.6378 -17.6378 -16.2093 -16.2093 -16.2086 -16.2086 -9.0856 -9.0856 -8.9865 -8.9865 -8.9584 -8.9584 -8.8643 -8.8643 -8.8028 -8.8028 -8.7693 -8.7693 -7.7011 -7.7011 -7.6766 -7.6766 -4.3588 -4.3588 -3.5594 -3.5594 -3.1963 -3.1963 -3.1896 -3.1896 -2.5691 -2.5691 -2.4881 -2.4881 -0.2734 -0.2734 -0.1492 -0.1492 -0.0743 -0.0743 -0.0448 -0.0448 -0.0289 -0.0289 0.0519 0.0519 0.2967 0.2967 0.5585 0.5585 6.8219 6.8219 7.4362 7.4362 8.4540 8.4540 8.6893 8.6893 9.0815 9.0815 9.3416 9.3416 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 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 = 0.0000-0.5468 0.0000 ( 6280 PWs) bands (ev): -20.3966 -20.3966 -20.3966 -20.3966 -17.7397 -17.7397 -17.7397 -17.7397 -16.2282 -16.2282 -16.2282 -16.2282 -8.9328 -8.9328 -8.9328 -8.9328 -8.8281 -8.8281 -8.8281 -8.8281 -8.7819 -8.7819 -8.7819 -8.7819 -7.3697 -7.3697 -7.3697 -7.3697 -4.2242 -4.2242 -4.2242 -4.2242 -2.9625 -2.9625 -2.9625 -2.9625 -2.3675 -2.3675 -2.3675 -2.3675 -0.6739 -0.6739 -0.6738 -0.6738 -0.2376 -0.2376 -0.2376 -0.2376 0.4336 0.4336 0.4336 0.4336 0.8035 0.8035 0.8035 0.8035 7.0058 7.0058 7.0058 7.0058 7.9879 7.9879 7.9879 7.9879 8.9324 8.9324 8.9324 8.9324 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 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 = 0.0000-0.5468 0.2892 ( 6256 PWs) bands (ev): -20.3879 -20.3879 -20.3879 -20.3879 -17.7246 -17.7246 -17.7246 -17.7246 -16.2226 -16.2226 -16.2226 -16.2226 -8.9450 -8.9450 -8.9434 -8.9434 -8.8467 -8.8467 -8.8461 -8.8461 -8.8090 -8.8090 -8.8079 -8.8079 -7.4391 -7.4391 -7.4388 -7.4388 -4.1635 -4.1635 -4.1628 -4.1628 -3.0522 -3.0522 -3.0521 -3.0521 -2.4163 -2.4163 -2.4159 -2.4159 -0.4768 -0.4768 -0.4765 -0.4765 -0.2211 -0.2211 -0.2210 -0.2210 0.3475 0.3475 0.3491 0.3491 0.6637 0.6637 0.6655 0.6655 7.3309 7.3309 7.3315 7.3315 8.0207 8.0207 8.0218 8.0218 8.5827 8.5827 8.5846 8.5846 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 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 = 0.0000-0.5468 0.5784 ( 6282 PWs) bands (ev): -20.3705 -20.3705 -20.3705 -20.3705 -17.6939 -17.6939 -17.6939 -17.6939 -16.2113 -16.2113 -16.2113 -16.2113 -8.9934 -8.9934 -8.9928 -8.9928 -8.8991 -8.8991 -8.8978 -8.8978 -8.8265 -8.8265 -8.8244 -8.8244 -7.5682 -7.5682 -7.5679 -7.5679 -4.0358 -4.0358 -4.0351 -4.0351 -3.1726 -3.1726 -3.1725 -3.1725 -2.5158 -2.5158 -2.5152 -2.5152 -0.2036 -0.2036 -0.2026 -0.2026 -0.1426 -0.1426 -0.1421 -0.1421 0.2001 0.2001 0.2032 0.2032 0.3796 0.3796 0.3825 0.3825 7.7107 7.7107 7.7122 7.7122 8.1972 8.1972 8.1973 8.1973 8.4814 8.4814 8.4823 8.4823 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 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 = 0.0000-0.5468-0.8675 ( 6276 PWs) bands (ev): -20.3617 -20.3617 -20.3617 -20.3617 -17.6784 -17.6784 -17.6784 -17.6784 -16.2056 -16.2056 -16.2056 -16.2056 -9.0281 -9.0281 -9.0281 -9.0281 -8.9224 -8.9224 -8.9224 -8.9224 -8.8285 -8.8285 -8.8285 -8.8285 -7.6272 -7.6272 -7.6272 -7.6272 -3.9684 -3.9684 -3.9684 -3.9684 -3.2116 -3.2116 -3.2116 -3.2116 -2.5666 -2.5666 -2.5666 -2.5666 -0.1783 -0.1783 -0.1783 -0.1783 -0.0275 -0.0275 -0.0274 -0.0274 0.1428 0.1428 0.1429 0.1429 0.2389 0.2389 0.2389 0.2389 7.7261 7.7261 7.7261 7.7261 8.1333 8.1333 8.1333 8.1333 8.9808 8.9808 8.9808 8.9808 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 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 0.1107-0.0000 ( 6275 PWs) bands (ev): -20.4267 -20.4267 -20.3679 -20.3679 -17.7487 -17.7487 -17.7168 -17.7168 -16.2388 -16.2388 -16.2345 -16.2345 -9.0137 -9.0137 -8.8627 -8.8627 -8.8251 -8.8251 -8.8192 -8.8192 -8.7920 -8.7920 -8.7497 -8.7497 -7.5156 -7.5156 -7.2104 -7.2104 -4.6780 -4.6780 -3.7005 -3.7005 -3.1091 -3.1091 -2.8714 -2.8714 -2.3657 -2.3657 -2.3346 -2.3346 -0.8106 -0.8106 -0.5697 -0.5697 -0.4827 -0.4827 -0.0408 -0.0408 0.3161 0.3161 0.5534 0.5534 0.6888 0.6888 0.9164 0.9164 6.5363 6.5363 7.1191 7.1191 7.4681 7.4681 8.6578 8.6578 9.1351 9.1352 9.1870 9.1870 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 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 0.1107 0.2892 ( 6268 PWs) bands (ev): -20.4165 -20.4165 -20.3605 -20.3605 -17.7417 -17.7417 -17.6956 -17.6956 -16.2316 -16.2316 -16.2279 -16.2279 -9.0213 -9.0213 -8.9071 -8.9071 -8.8352 -8.8352 -8.8172 -8.8172 -8.7986 -8.7986 -8.7843 -8.7843 -7.5538 -7.5538 -7.3400 -7.3400 -4.6108 -4.6108 -3.6503 -3.6503 -3.1578 -3.1578 -2.9836 -2.9836 -2.4178 -2.4178 -2.3694 -2.3694 -0.6062 -0.6062 -0.4350 -0.4350 -0.3831 -0.3831 -0.0392 -0.0392 0.2189 0.2189 0.4715 0.4715 0.4835 0.4835 0.8522 0.8522 6.6155 6.6155 7.4261 7.4261 7.8217 7.8217 8.3686 8.3686 8.7163 8.7163 9.3225 9.3227 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 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 0.1107 0.5784 ( 6277 PWs) bands (ev): -20.3960 -20.3960 -20.3456 -20.3456 -17.7237 -17.7237 -17.6566 -17.6566 -16.2170 -16.2170 -16.2148 -16.2148 -9.0567 -9.0567 -8.9706 -8.9706 -8.9095 -8.9095 -8.8474 -8.8474 -8.8072 -8.8072 -8.7736 -8.7736 -7.6360 -7.6360 -7.5844 -7.5844 -4.4531 -4.4531 -3.5769 -3.5769 -3.2024 -3.2024 -3.1340 -3.1340 -2.5185 -2.5185 -2.4470 -2.4470 -0.3337 -0.3337 -0.2696 -0.2696 -0.0931 -0.0931 -0.0415 -0.0415 0.0485 0.0485 0.1131 0.1131 0.3483 0.3483 0.6667 0.6667 6.7344 6.7344 7.6991 7.6991 8.2192 8.2192 8.5222 8.5222 8.6382 8.6382 9.3041 9.3041 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 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 0.1107-0.8675 ( 6292 PWs) bands (ev): -20.3857 -20.3857 -20.3381 -20.3381 -17.7138 -17.7138 -17.6378 -17.6378 -16.2093 -16.2093 -16.2086 -16.2086 -9.0856 -9.0856 -8.9865 -8.9865 -8.9584 -8.9584 -8.8643 -8.8643 -8.8028 -8.8028 -8.7693 -8.7693 -7.7011 -7.7011 -7.6766 -7.6766 -4.3588 -4.3588 -3.5594 -3.5594 -3.1963 -3.1963 -3.1896 -3.1896 -2.5691 -2.5691 -2.4881 -2.4881 -0.2734 -0.2734 -0.1492 -0.1492 -0.0743 -0.0743 -0.0448 -0.0448 -0.0289 -0.0289 0.0519 0.0519 0.2967 0.2967 0.5585 0.5585 6.8219 6.8219 7.4362 7.4362 8.4540 8.4540 8.6893 8.6893 9.0815 9.0815 9.3416 9.3417 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 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 0.3841-0.0000 ( 6231 PWs) bands (ev): -20.3988 -20.3988 -20.3943 -20.3943 -17.7417 -17.7417 -17.7377 -17.7377 -16.2328 -16.2328 -16.2236 -16.2236 -8.9592 -8.9592 -8.8846 -8.8846 -8.8694 -8.8694 -8.8068 -8.8068 -8.7979 -8.7979 -8.7665 -8.7665 -7.3821 -7.3821 -7.3575 -7.3575 -4.2745 -4.2745 -4.1753 -4.1753 -3.0655 -3.0655 -2.8081 -2.8081 -2.4602 -2.4602 -2.3206 -2.3206 -0.6919 -0.6919 -0.6464 -0.6464 -0.3263 -0.3263 -0.1532 -0.1532 0.2461 0.2461 0.6224 0.6224 0.7627 0.7627 0.8398 0.8398 6.8853 6.8853 7.3859 7.3859 7.4755 7.4755 8.1820 8.1820 8.7544 8.7544 9.1859 9.1859 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 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 0.3841 0.2892 ( 6264 PWs) bands (ev): -20.3898 -20.3898 -20.3860 -20.3860 -17.7316 -17.7316 -17.7175 -17.7175 -16.2346 -16.2346 -16.2106 -16.2106 -8.9649 -8.9649 -8.9144 -8.9144 -8.8813 -8.8813 -8.8245 -8.8245 -8.8167 -8.8167 -8.7956 -8.7956 -7.4447 -7.4447 -7.4344 -7.4344 -4.1936 -4.1936 -4.1325 -4.1325 -3.1629 -3.1629 -2.8995 -2.8995 -2.4899 -2.4899 -2.3803 -2.3803 -0.4928 -0.4928 -0.4477 -0.4477 -0.2954 -0.2954 -0.1521 -0.1521 0.1526 0.1526 0.5453 0.5453 0.6339 0.6339 0.6891 0.6891 7.2657 7.2657 7.4829 7.4829 7.7692 7.7692 8.1461 8.1461 8.4323 8.4323 8.7423 8.7423 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 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 0.3841 0.5784 ( 6288 PWs) bands (ev): -20.3717 -20.3717 -20.3693 -20.3693 -17.7067 -17.7067 -17.6809 -17.6809 -16.2317 -16.2317 -16.1911 -16.1911 -9.0138 -9.0138 -8.9739 -8.9739 -8.9159 -8.9159 -8.8742 -8.8742 -8.8601 -8.8601 -8.7938 -8.7938 -7.5988 -7.5988 -7.5400 -7.5400 -4.0386 -4.0386 -4.0310 -4.0310 -3.2846 -3.2846 -3.0326 -3.0326 -2.5527 -2.5527 -2.5017 -2.5017 -0.2319 -0.2319 -0.1690 -0.1690 -0.1520 -0.1520 -0.1223 -0.1223 -0.0103 -0.0103 0.3600 0.3600 0.3822 0.3822 0.4181 0.4181 7.5253 7.5253 8.0006 8.0006 8.1570 8.1570 8.1761 8.1761 8.3030 8.3030 8.5909 8.5909 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 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 0.3841-0.8675 ( 6288 PWs) bands (ev): -20.3625 -20.3625 -20.3609 -20.3609 -17.6936 -17.6936 -17.6628 -17.6628 -16.2294 -16.2294 -16.1821 -16.1821 -9.0622 -9.0622 -8.9762 -8.9762 -8.9614 -8.9614 -8.8924 -8.8924 -8.8713 -8.8713 -8.7917 -8.7917 -7.6690 -7.6690 -7.5887 -7.5887 -3.9754 -3.9754 -3.9630 -3.9630 -3.3152 -3.3152 -3.0829 -3.0829 -2.5743 -2.5743 -2.5741 -2.5741 -0.1942 -0.1942 -0.1579 -0.1579 -0.0835 -0.0835 -0.0173 -0.0173 -0.0082 -0.0082 0.1923 0.1923 0.2547 0.2547 0.3637 0.3637 7.6100 7.6100 7.8090 7.8090 8.1422 8.1422 8.1610 8.1610 8.9566 8.9566 8.9909 8.9909 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 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 = 0.2500-0.4361 0.0000 ( 6280 PWs) bands (ev): -20.4216 -20.4216 -20.3691 -20.3691 -17.7653 -17.7653 -17.7284 -17.7284 -16.2246 -16.2246 -16.2154 -16.2154 -9.0842 -9.0842 -8.8607 -8.8607 -8.8102 -8.8102 -8.7932 -8.7932 -8.7749 -8.7749 -8.7575 -8.7575 -7.4898 -7.4898 -7.2316 -7.2316 -4.7671 -4.7671 -3.6651 -3.6651 -2.9868 -2.9868 -2.8749 -2.8749 -2.4748 -2.4748 -2.3278 -2.3278 -0.7522 -0.7522 -0.5800 -0.5800 -0.3050 -0.3050 -0.0892 -0.0892 0.2698 0.2698 0.5747 0.5747 0.7290 0.7290 0.8431 0.8431 6.4210 6.4210 7.0333 7.0333 7.5351 7.5351 8.3878 8.3878 8.9195 8.9195 9.3024 9.3024 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 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 = 0.2500-0.4361 0.2892 ( 6285 PWs) bands (ev): -20.4122 -20.4122 -20.3615 -20.3615 -17.7484 -17.7484 -17.7126 -17.7126 -16.2319 -16.2319 -16.1993 -16.1993 -9.0972 -9.0972 -8.8968 -8.8968 -8.8442 -8.8442 -8.8076 -8.8076 -8.7943 -8.7943 -8.7679 -8.7679 -7.5260 -7.5260 -7.3138 -7.3138 -4.6697 -4.6697 -3.6339 -3.6339 -3.1158 -3.1158 -2.9321 -2.9321 -2.5147 -2.5147 -2.3907 -2.3907 -0.5726 -0.5726 -0.3693 -0.3693 -0.3052 -0.3052 -0.0779 -0.0779 0.1882 0.1882 0.4834 0.4834 0.5073 0.5073 0.7896 0.7896 6.7680 6.7680 7.1026 7.1026 7.9002 7.9002 8.2253 8.2253 8.7782 8.7782 9.2659 9.2660 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 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 = 0.2500-0.4361 0.5784 ( 6290 PWs) bands (ev): -20.3934 -20.3934 -20.3463 -20.3463 -17.7143 -17.7143 -17.6807 -17.6807 -16.2351 -16.2351 -16.1786 -16.1786 -9.1247 -9.1247 -8.9867 -8.9867 -8.9300 -8.9300 -8.8962 -8.8962 -8.7806 -8.7806 -8.7575 -8.7575 -7.5889 -7.5889 -7.4610 -7.4610 -4.4538 -4.4538 -3.5781 -3.5781 -3.3027 -3.3027 -3.0194 -3.0194 -2.6034 -2.6034 -2.5140 -2.5140 -0.3110 -0.3110 -0.2456 -0.2456 -0.0605 -0.0605 -0.0406 -0.0406 0.0533 0.0533 0.0830 0.0830 0.3518 0.3518 0.6391 0.6391 6.9689 6.9689 7.6889 7.6889 7.9391 7.9391 8.5959 8.5959 8.8153 8.8153 9.2074 9.2074 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 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 = 0.2500-0.4361-0.8675 ( 6282 PWs) bands (ev): -20.3839 -20.3839 -20.3386 -20.3386 -17.6970 -17.6970 -17.6645 -17.6645 -16.2355 -16.2355 -16.1694 -16.1694 -9.1356 -9.1356 -9.0406 -9.0406 -8.9717 -8.9717 -8.9438 -8.9438 -8.7728 -8.7728 -8.7521 -8.7521 -7.6153 -7.6153 -7.5260 -7.5260 -4.3310 -4.3310 -3.5515 -3.5515 -3.3807 -3.3807 -3.0480 -3.0480 -2.6557 -2.6557 -2.5720 -2.5720 -0.3069 -0.3069 -0.1610 -0.1610 -0.1073 -0.1073 -0.0394 -0.0394 0.0235 0.0235 0.0938 0.0938 0.2924 0.2924 0.5556 0.5556 6.9571 6.9571 7.5906 7.5906 8.5145 8.5145 8.7409 8.7409 9.0166 9.0166 9.1856 9.1856 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 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 = 0.2500-0.1627-0.0000 ( 6278 PWs) bands (ev): -20.4355 -20.4355 -20.3568 -20.3568 -17.7642 -17.7642 -17.7156 -17.7156 -16.2301 -16.2301 -16.2266 -16.2266 -9.1006 -9.1006 -8.8411 -8.8411 -8.8311 -8.8311 -8.8178 -8.8178 -8.7418 -8.7418 -8.7253 -8.7253 -7.5568 -7.5568 -7.1494 -7.1494 -4.9281 -4.9281 -3.4111 -3.4111 -3.0639 -3.0639 -2.9238 -2.9238 -2.3918 -2.3918 -2.3322 -2.3322 -0.8366 -0.8366 -0.5386 -0.5386 -0.4576 -0.4576 0.0198 0.0198 0.3925 0.3925 0.4510 0.4510 0.6654 0.6654 0.9099 0.9099 6.2053 6.2053 6.7470 6.7470 7.7089 7.7089 8.7703 8.7703 8.8384 8.8384 9.3922 9.3922 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 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 = 0.2500-0.1627 0.2892 ( 6278 PWs) bands (ev): -20.4252 -20.4252 -20.3497 -20.3497 -17.7530 -17.7530 -17.6964 -17.6964 -16.2339 -16.2339 -16.2115 -16.2115 -9.1141 -9.1141 -8.8840 -8.8840 -8.8564 -8.8564 -8.8075 -8.8075 -8.7933 -8.7933 -8.7190 -8.7190 -7.5806 -7.5806 -7.2729 -7.2729 -4.8342 -4.8342 -3.3907 -3.3907 -3.0854 -3.0854 -3.0547 -3.0547 -2.4441 -2.4441 -2.3770 -2.3770 -0.6496 -0.6496 -0.4289 -0.4289 -0.3420 -0.3420 0.0207 0.0207 0.3148 0.3148 0.3594 0.3594 0.4122 0.4122 0.8844 0.8844 6.3368 6.3368 7.0391 7.0391 8.0856 8.0856 8.3791 8.3791 8.8739 8.8739 9.4910 9.4910 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 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 = 0.2500-0.1627 0.5784 ( 6277 PWs) bands (ev): -20.4046 -20.4046 -20.3356 -20.3356 -17.7291 -17.7291 -17.6587 -17.6587 -16.2312 -16.2312 -16.1915 -16.1915 -9.1446 -9.1446 -8.9608 -8.9608 -8.9191 -8.9191 -8.9036 -8.9036 -8.7768 -8.7768 -8.7066 -8.7066 -7.6301 -7.6301 -7.4989 -7.4989 -4.6201 -4.6201 -3.3645 -3.3645 -3.2525 -3.2525 -3.0965 -3.0965 -2.5616 -2.5616 -2.4653 -2.4653 -0.3728 -0.3728 -0.3204 -0.3204 -0.0386 -0.0386 -0.0241 -0.0241 0.0260 0.0260 0.1918 0.1918 0.2017 0.2017 0.7683 0.7683 6.4736 6.4736 7.5530 7.5530 8.0305 8.0305 8.8017 8.8017 8.8621 8.8621 9.9518 9.9525 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 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 = 0.2500-0.1627-0.8675 ( 6296 PWs) bands (ev): -20.3943 -20.3943 -20.3285 -20.3285 -17.7166 -17.7166 -17.6400 -17.6400 -16.2289 -16.2289 -16.1824 -16.1824 -9.1590 -9.1590 -8.9930 -8.9930 -8.9622 -8.9622 -8.9557 -8.9557 -8.7632 -8.7632 -8.7005 -8.7005 -7.6539 -7.6539 -7.6026 -7.6026 -4.4937 -4.4937 -3.3655 -3.3655 -3.3254 -3.3254 -3.0920 -3.0920 -2.6279 -2.6279 -2.5096 -2.5096 -0.3352 -0.3352 -0.2500 -0.2500 -0.1695 -0.1695 0.0234 0.0234 0.0716 0.0716 0.1462 0.1462 0.1515 0.1515 0.6992 0.6992 6.5293 6.5293 7.3485 7.3485 8.5876 8.5876 8.7140 8.7140 9.1932 9.1932 10.1069 10.1077 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 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 =-0.5000-0.2214 0.0000 ( 6280 PWs) bands (ev): -20.3966 -20.3966 -20.3966 -20.3966 -17.7397 -17.7397 -17.7397 -17.7397 -16.2282 -16.2282 -16.2282 -16.2282 -8.9328 -8.9328 -8.9328 -8.9328 -8.8281 -8.8281 -8.8281 -8.8281 -8.7819 -8.7819 -8.7819 -8.7819 -7.3697 -7.3697 -7.3697 -7.3697 -4.2242 -4.2242 -4.2242 -4.2242 -2.9625 -2.9625 -2.9625 -2.9625 -2.3675 -2.3675 -2.3675 -2.3675 -0.6739 -0.6739 -0.6738 -0.6738 -0.2376 -0.2376 -0.2376 -0.2376 0.4336 0.4336 0.4336 0.4336 0.8035 0.8035 0.8035 0.8035 7.0058 7.0058 7.0058 7.0058 7.9879 7.9879 7.9879 7.9879 8.9324 8.9324 8.9324 8.9324 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 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 =-0.5000-0.2214 0.2892 ( 6256 PWs) bands (ev): -20.3879 -20.3879 -20.3879 -20.3879 -17.7246 -17.7246 -17.7246 -17.7246 -16.2226 -16.2226 -16.2226 -16.2226 -8.9450 -8.9450 -8.9434 -8.9434 -8.8467 -8.8467 -8.8461 -8.8461 -8.8090 -8.8090 -8.8079 -8.8079 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-17.6784 -17.6784 -17.6784 -16.2056 -16.2056 -16.2056 -16.2056 -9.0281 -9.0281 -9.0281 -9.0281 -8.9224 -8.9224 -8.9224 -8.9224 -8.8285 -8.8285 -8.8285 -8.8285 -7.6272 -7.6272 -7.6272 -7.6272 -3.9684 -3.9684 -3.9684 -3.9684 -3.2116 -3.2116 -3.2116 -3.2116 -2.5666 -2.5666 -2.5666 -2.5666 -0.1783 -0.1783 -0.1783 -0.1783 -0.0275 -0.0275 -0.0274 -0.0274 0.1428 0.1428 0.1429 0.1429 0.2389 0.2389 0.2389 0.2389 7.7261 7.7261 7.7261 7.7261 8.1333 8.1333 8.1333 8.1333 8.9808 8.9808 8.9808 8.9808 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 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 0.0520 0.0000 ( 6280 PWs) bands (ev): -20.4216 -20.4216 -20.3691 -20.3691 -17.7653 -17.7653 -17.7284 -17.7284 -16.2246 -16.2246 -16.2154 -16.2154 -9.0842 -9.0842 -8.8607 -8.8607 -8.8102 -8.8102 -8.7932 -8.7932 -8.7749 -8.7749 -8.7575 -8.7575 -7.4898 -7.4898 -7.2316 -7.2316 -4.7671 -4.7671 -3.6651 -3.6651 -2.9868 -2.9868 -2.8749 -2.8749 -2.4748 -2.4748 -2.3278 -2.3278 -0.7522 -0.7522 -0.5800 -0.5800 -0.3050 -0.3050 -0.0892 -0.0892 0.2698 0.2698 0.5747 0.5747 0.7290 0.7290 0.8431 0.8431 6.4210 6.4210 7.0333 7.0333 7.5351 7.5351 8.3878 8.3878 8.9195 8.9195 9.3024 9.3024 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 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 0.0520 0.2892 ( 6285 PWs) bands (ev): -20.4122 -20.4122 -20.3615 -20.3615 -17.7484 -17.7484 -17.7126 -17.7126 -16.2319 -16.2319 -16.1993 -16.1993 -9.0972 -9.0972 -8.8968 -8.8968 -8.8442 -8.8442 -8.8076 -8.8076 -8.7943 -8.7943 -8.7679 -8.7679 -7.5260 -7.5260 -7.3138 -7.3138 -4.6697 -4.6697 -3.6339 -3.6339 -3.1158 -3.1158 -2.9321 -2.9321 -2.5147 -2.5147 -2.3907 -2.3907 -0.5726 -0.5726 -0.3693 -0.3693 -0.3052 -0.3052 -0.0779 -0.0779 0.1882 0.1882 0.4834 0.4834 0.5073 0.5073 0.7896 0.7896 6.7680 6.7680 7.1026 7.1026 7.9002 7.9002 8.2253 8.2253 8.7782 8.7782 9.2659 9.2659 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 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 0.0520 0.5784 ( 6290 PWs) bands (ev): -20.3934 -20.3934 -20.3463 -20.3463 -17.7142 -17.7142 -17.6807 -17.6807 -16.2351 -16.2351 -16.1786 -16.1786 -9.1247 -9.1247 -8.9867 -8.9867 -8.9300 -8.9300 -8.8962 -8.8962 -8.7806 -8.7806 -8.7575 -8.7575 -7.5889 -7.5889 -7.4610 -7.4610 -4.4538 -4.4538 -3.5781 -3.5781 -3.3027 -3.3027 -3.0194 -3.0194 -2.6034 -2.6034 -2.5140 -2.5140 -0.3110 -0.3110 -0.2456 -0.2456 -0.0605 -0.0605 -0.0405 -0.0405 0.0533 0.0533 0.0830 0.0830 0.3519 0.3519 0.6391 0.6391 6.9689 6.9689 7.6889 7.6889 7.9390 7.9390 8.5959 8.5959 8.8153 8.8153 9.2074 9.2074 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 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 0.0520-0.8675 ( 6282 PWs) bands (ev): -20.3839 -20.3839 -20.3386 -20.3386 -17.6970 -17.6970 -17.6645 -17.6645 -16.2355 -16.2355 -16.1694 -16.1694 -9.1356 -9.1356 -9.0406 -9.0406 -8.9717 -8.9717 -8.9438 -8.9438 -8.7728 -8.7728 -8.7521 -8.7521 -7.6153 -7.6153 -7.5260 -7.5260 -4.3310 -4.3310 -3.5515 -3.5515 -3.3807 -3.3807 -3.0480 -3.0480 -2.6557 -2.6557 -2.5720 -2.5720 -0.3069 -0.3069 -0.1610 -0.1610 -0.1073 -0.1073 -0.0394 -0.0394 0.0235 0.0235 0.0938 0.0938 0.2924 0.2924 0.5556 0.5556 6.9571 6.9571 7.5906 7.5906 8.5145 8.5145 8.7409 8.7409 9.0166 9.0166 9.1856 9.1856 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 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 =-0.5000-0.7682 0.0000 ( 6276 PWs) bands (ev): -20.4313 -20.4313 -20.3571 -20.3571 -17.7798 -17.7798 -17.7280 -17.7280 -16.2185 -16.2185 -16.2051 -16.2051 -9.1480 -9.1480 -8.8680 -8.8680 -8.7987 -8.7987 -8.7965 -8.7965 -8.7426 -8.7426 -8.7232 -8.7232 -7.5330 -7.5330 -7.1673 -7.1673 -4.9948 -4.9948 -3.4228 -3.4228 -2.9836 -2.9836 -2.7766 -2.7766 -2.5842 -2.5842 -2.3234 -2.3234 -0.7818 -0.7818 -0.5359 -0.5359 -0.3116 -0.3116 0.0199 0.0199 0.1745 0.1745 0.6286 0.6286 0.6906 0.6906 0.8447 0.8447 6.1911 6.1911 6.6025 6.6025 7.6607 7.6607 8.4786 8.4786 8.8369 8.8369 9.6668 9.6668 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 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 =-0.5000-0.7682 0.2892 ( 6266 PWs) bands (ev): -20.4218 -20.4218 -20.3500 -20.3500 -17.7616 -17.7616 -17.7112 -17.7112 -16.2317 -16.2317 -16.1856 -16.1856 -9.1651 -9.1651 -8.9079 -8.9079 -8.8414 -8.8414 -8.8005 -8.8005 -8.7866 -8.7866 -8.7171 -8.7171 -7.5498 -7.5498 -7.2490 -7.2490 -4.8809 -4.8809 -3.3983 -3.3983 -3.1320 -3.1320 -2.8328 -2.8328 -2.6119 -2.6119 -2.3945 -2.3945 -0.6106 -0.6106 -0.3237 -0.3237 -0.3214 -0.3214 0.0209 0.0209 0.0959 0.0959 0.4210 0.4210 0.5453 0.5453 0.8272 0.8272 6.6217 6.6217 6.6332 6.6332 8.0799 8.0799 8.3624 8.3624 8.6653 8.6653 9.7880 9.7881 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 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 =-0.5000-0.7682 0.5784 ( 6298 PWs) bands (ev): -20.4025 -20.4025 -20.3358 -20.3358 -17.7248 -17.7248 -17.6772 -17.6772 -16.2424 -16.2424 -16.1625 -16.1625 -9.1986 -9.1986 -9.0081 -9.0081 -8.9290 -8.9290 -8.9082 -8.9082 -8.7675 -8.7675 -8.7051 -8.7051 -7.5719 -7.5719 -7.3912 -7.3912 -4.6220 -4.6220 -3.3692 -3.3692 -3.3517 -3.3517 -2.9359 -2.9359 -2.6790 -2.6790 -2.5358 -2.5358 -0.3480 -0.3480 -0.2787 -0.2787 -0.0710 -0.0710 -0.0276 -0.0276 0.0184 0.0184 0.0225 0.0225 0.4080 0.4080 0.7376 0.7376 6.6313 6.6313 7.6780 7.6780 7.7545 7.7545 8.8116 8.8116 8.9413 8.9413 9.8648 9.8648 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 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 =-0.5000-0.7682-0.8675 ( 6284 PWs) bands (ev): -20.3928 -20.3928 -20.3287 -20.3287 -17.7061 -17.7061 -17.6600 -17.6600 -16.2460 -16.2460 -16.1528 -16.1528 -9.2104 -9.2104 -9.0729 -9.0729 -8.9719 -8.9719 -8.9614 -8.9614 -8.7571 -8.7571 -8.6989 -8.6989 -7.5761 -7.5761 -7.4535 -7.4535 -4.4684 -4.4684 -3.4551 -3.4551 -3.3561 -3.3561 -2.9794 -2.9794 -2.7186 -2.7186 -2.6051 -2.6051 -0.3602 -0.3602 -0.3105 -0.3105 -0.1140 -0.1140 -0.0750 -0.0750 0.0228 0.0228 0.1508 0.1508 0.3506 0.3506 0.6827 0.6827 6.6028 6.6028 7.5167 7.5167 8.6709 8.6709 8.7955 8.7955 9.0475 9.0475 9.8980 9.8981 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 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 = 0.0000-0.2734 0.2892 ( 6268 PWs) bands (ev): -20.4165 -20.4165 -20.3605 -20.3605 -17.7417 -17.7417 -17.6956 -17.6956 -16.2316 -16.2316 -16.2279 -16.2279 -9.0213 -9.0213 -8.9071 -8.9071 -8.8352 -8.8352 -8.8172 -8.8172 -8.7986 -8.7986 -8.7843 -8.7843 -7.5538 -7.5538 -7.3400 -7.3400 -4.6108 -4.6108 -3.6503 -3.6503 -3.1578 -3.1578 -2.9836 -2.9836 -2.4178 -2.4178 -2.3694 -2.3694 -0.6062 -0.6062 -0.4350 -0.4350 -0.3831 -0.3831 -0.0392 -0.0392 0.2189 0.2189 0.4715 0.4715 0.4835 0.4835 0.8522 0.8522 6.6155 6.6155 7.4261 7.4261 7.8217 7.8217 8.3686 8.3686 8.7163 8.7163 9.3227 9.3228 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 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 = 0.0000-0.2734 0.5784 ( 6277 PWs) bands (ev): -20.3960 -20.3960 -20.3456 -20.3456 -17.7237 -17.7237 -17.6566 -17.6566 -16.2170 -16.2170 -16.2148 -16.2148 -9.0567 -9.0567 -8.9706 -8.9706 -8.9095 -8.9095 -8.8474 -8.8474 -8.8072 -8.8072 -8.7736 -8.7736 -7.6360 -7.6360 -7.5844 -7.5844 -4.4531 -4.4531 -3.5769 -3.5769 -3.2024 -3.2024 -3.1340 -3.1340 -2.5185 -2.5185 -2.4470 -2.4470 -0.3337 -0.3337 -0.2696 -0.2696 -0.0931 -0.0931 -0.0415 -0.0415 0.0485 0.0485 0.1131 0.1131 0.3483 0.3483 0.6667 0.6667 6.7344 6.7344 7.6991 7.6991 8.2192 8.2192 8.5222 8.5222 8.6382 8.6382 9.3041 9.3041 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 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 =-0.2500-0.1107 0.2892 ( 6268 PWs) bands (ev): -20.4165 -20.4165 -20.3605 -20.3605 -17.7417 -17.7417 -17.6956 -17.6956 -16.2316 -16.2316 -16.2279 -16.2279 -9.0213 -9.0213 -8.9071 -8.9071 -8.8352 -8.8352 -8.8172 -8.8172 -8.7986 -8.7986 -8.7843 -8.7843 -7.5538 -7.5538 -7.3400 -7.3400 -4.6108 -4.6108 -3.6503 -3.6503 -3.1578 -3.1578 -2.9836 -2.9836 -2.4178 -2.4178 -2.3694 -2.3694 -0.6062 -0.6062 -0.4350 -0.4350 -0.3831 -0.3831 -0.0392 -0.0392 0.2189 0.2189 0.4715 0.4715 0.4835 0.4835 0.8522 0.8522 6.6155 6.6155 7.4261 7.4261 7.8217 7.8217 8.3686 8.3686 8.7163 8.7163 9.3225 9.3228 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 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 =-0.2500-0.1107 0.5784 ( 6277 PWs) bands (ev): -20.3960 -20.3960 -20.3456 -20.3456 -17.7237 -17.7237 -17.6566 -17.6566 -16.2170 -16.2170 -16.2148 -16.2148 -9.0567 -9.0567 -8.9706 -8.9706 -8.9095 -8.9095 -8.8474 -8.8474 -8.8072 -8.8072 -8.7736 -8.7736 -7.6360 -7.6360 -7.5844 -7.5844 -4.4531 -4.4531 -3.5769 -3.5769 -3.2024 -3.2024 -3.1341 -3.1341 -2.5185 -2.5185 -2.4470 -2.4470 -0.3338 -0.3338 -0.2696 -0.2696 -0.0931 -0.0931 -0.0415 -0.0415 0.0485 0.0485 0.1131 0.1131 0.3483 0.3483 0.6667 0.6667 6.7344 6.7344 7.6991 7.6991 8.2192 8.2192 8.5222 8.5222 8.6382 8.6382 9.3041 9.3041 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 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 =-0.2500-0.3841 0.2892 ( 6264 PWs) bands (ev): -20.3898 -20.3898 -20.3860 -20.3860 -17.7316 -17.7316 -17.7175 -17.7175 -16.2346 -16.2346 -16.2106 -16.2106 -8.9649 -8.9649 -8.9144 -8.9144 -8.8813 -8.8813 -8.8245 -8.8245 -8.8167 -8.8167 -8.7956 -8.7956 -7.4447 -7.4447 -7.4344 -7.4344 -4.1936 -4.1936 -4.1325 -4.1325 -3.1629 -3.1629 -2.8995 -2.8995 -2.4899 -2.4899 -2.3803 -2.3803 -0.4928 -0.4928 -0.4477 -0.4477 -0.2954 -0.2954 -0.1521 -0.1521 0.1526 0.1526 0.5453 0.5453 0.6339 0.6339 0.6891 0.6891 7.2657 7.2657 7.4829 7.4829 7.7692 7.7692 8.1461 8.1461 8.4323 8.4323 8.7423 8.7423 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 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 =-0.2500-0.3841 0.5784 ( 6288 PWs) bands (ev): -20.3717 -20.3717 -20.3693 -20.3693 -17.7067 -17.7067 -17.6809 -17.6809 -16.2317 -16.2317 -16.1911 -16.1911 -9.0138 -9.0138 -8.9739 -8.9739 -8.9159 -8.9159 -8.8742 -8.8742 -8.8601 -8.8601 -8.7938 -8.7938 -7.5988 -7.5988 -7.5400 -7.5400 -4.0386 -4.0386 -4.0310 -4.0310 -3.2846 -3.2846 -3.0326 -3.0326 -2.5527 -2.5527 -2.5017 -2.5017 -0.2319 -0.2319 -0.1690 -0.1690 -0.1520 -0.1520 -0.1223 -0.1223 -0.0103 -0.0103 0.3600 0.3600 0.3822 0.3822 0.4181 0.4181 7.5253 7.5253 8.0006 8.0006 8.1570 8.1570 8.1761 8.1761 8.3030 8.3030 8.5909 8.5909 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 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 0.4361 0.2892 ( 6285 PWs) bands (ev): -20.4122 -20.4122 -20.3615 -20.3615 -17.7484 -17.7484 -17.7126 -17.7126 -16.2319 -16.2319 -16.1993 -16.1993 -9.0972 -9.0972 -8.8968 -8.8968 -8.8442 -8.8442 -8.8076 -8.8076 -8.7943 -8.7943 -8.7679 -8.7679 -7.5260 -7.5260 -7.3138 -7.3138 -4.6697 -4.6697 -3.6339 -3.6339 -3.1158 -3.1158 -2.9321 -2.9321 -2.5147 -2.5147 -2.3907 -2.3907 -0.5726 -0.5726 -0.3693 -0.3693 -0.3052 -0.3052 -0.0779 -0.0779 0.1882 0.1882 0.4834 0.4834 0.5073 0.5073 0.7896 0.7896 6.7680 6.7680 7.1026 7.1026 7.9002 7.9002 8.2253 8.2253 8.7782 8.7782 9.2659 9.2659 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 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 0.4361 0.5784 ( 6290 PWs) bands (ev): -20.3934 -20.3934 -20.3463 -20.3463 -17.7142 -17.7142 -17.6807 -17.6807 -16.2351 -16.2351 -16.1786 -16.1786 -9.1247 -9.1247 -8.9867 -8.9867 -8.9300 -8.9300 -8.8962 -8.8962 -8.7806 -8.7806 -8.7575 -8.7575 -7.5889 -7.5889 -7.4610 -7.4610 -4.4538 -4.4538 -3.5781 -3.5781 -3.3027 -3.3027 -3.0194 -3.0194 -2.6034 -2.6034 -2.5140 -2.5140 -0.3110 -0.3110 -0.2456 -0.2456 -0.0605 -0.0605 -0.0405 -0.0405 0.0533 0.0533 0.0830 0.0830 0.3519 0.3519 0.6391 0.6391 6.9689 6.9689 7.6889 7.6889 7.9390 7.9390 8.5959 8.5959 8.8153 8.8153 9.2074 9.2074 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 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 0.1627 0.2892 ( 6278 PWs) bands (ev): -20.4252 -20.4252 -20.3497 -20.3497 -17.7530 -17.7530 -17.6964 -17.6964 -16.2339 -16.2339 -16.2115 -16.2115 -9.1141 -9.1141 -8.8840 -8.8840 -8.8564 -8.8564 -8.8075 -8.8075 -8.7933 -8.7933 -8.7190 -8.7190 -7.5806 -7.5806 -7.2729 -7.2729 -4.8342 -4.8342 -3.3907 -3.3907 -3.0854 -3.0854 -3.0547 -3.0547 -2.4441 -2.4441 -2.3770 -2.3770 -0.6496 -0.6496 -0.4289 -0.4289 -0.3420 -0.3420 0.0207 0.0207 0.3148 0.3148 0.3594 0.3594 0.4122 0.4122 0.8844 0.8844 6.3368 6.3368 7.0391 7.0391 8.0856 8.0856 8.3791 8.3791 8.8739 8.8739 9.4910 9.4910 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 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 0.1627 0.5784 ( 6277 PWs) bands (ev): -20.4046 -20.4046 -20.3356 -20.3356 -17.7291 -17.7291 -17.6587 -17.6587 -16.2312 -16.2312 -16.1915 -16.1915 -9.1446 -9.1446 -8.9608 -8.9608 -8.9191 -8.9191 -8.9036 -8.9036 -8.7768 -8.7768 -8.7066 -8.7066 -7.6301 -7.6301 -7.4989 -7.4989 -4.6201 -4.6201 -3.3645 -3.3645 -3.2525 -3.2525 -3.0965 -3.0965 -2.5616 -2.5616 -2.4653 -2.4653 -0.3728 -0.3728 -0.3204 -0.3204 -0.0386 -0.0386 -0.0241 -0.0241 0.0260 0.0260 0.1918 0.1918 0.2017 0.2017 0.7683 0.7683 6.4736 6.4736 7.5530 7.5530 8.0305 8.0305 8.8017 8.8017 8.8621 8.8621 9.9519 9.9521 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 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 = 0.5000-0.0520 0.2892 ( 6285 PWs) bands (ev): -20.4122 -20.4122 -20.3615 -20.3615 -17.7484 -17.7484 -17.7126 -17.7126 -16.2319 -16.2319 -16.1993 -16.1993 -9.0972 -9.0972 -8.8968 -8.8968 -8.8442 -8.8442 -8.8076 -8.8076 -8.7943 -8.7943 -8.7679 -8.7679 -7.5260 -7.5260 -7.3138 -7.3138 -4.6697 -4.6697 -3.6339 -3.6339 -3.1158 -3.1158 -2.9321 -2.9321 -2.5147 -2.5147 -2.3907 -2.3907 -0.5726 -0.5726 -0.3693 -0.3693 -0.3052 -0.3052 -0.0779 -0.0779 0.1882 0.1882 0.4834 0.4834 0.5073 0.5073 0.7896 0.7896 6.7680 6.7680 7.1026 7.1026 7.9002 7.9002 8.2253 8.2253 8.7782 8.7782 9.2659 9.2659 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 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 = 0.5000-0.0520 0.5784 ( 6290 PWs) bands (ev): -20.3934 -20.3934 -20.3463 -20.3463 -17.7143 -17.7143 -17.6807 -17.6807 -16.2351 -16.2351 -16.1786 -16.1786 -9.1247 -9.1247 -8.9867 -8.9867 -8.9300 -8.9300 -8.8962 -8.8962 -8.7806 -8.7806 -8.7575 -8.7575 -7.5889 -7.5889 -7.4610 -7.4610 -4.4538 -4.4538 -3.5781 -3.5781 -3.3027 -3.3027 -3.0194 -3.0194 -2.6034 -2.6034 -2.5140 -2.5140 -0.3110 -0.3110 -0.2456 -0.2456 -0.0605 -0.0605 -0.0406 -0.0406 0.0533 0.0533 0.0830 0.0830 0.3518 0.3518 0.6391 0.6391 6.9689 6.9689 7.6889 7.6889 7.9391 7.9391 8.5959 8.5959 8.8153 8.8153 9.2074 9.2074 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 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 2.5132 ev ! total energy = -212.47977787 Ry Harris-Foulkes estimate = -212.47977787 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.13166602 Ry hartree contribution = 83.36707828 Ry xc contribution = -60.83619125 Ry ewald contribution = -112.87899888 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file PH6NO2.save init_run : 3.32s CPU 3.47s WALL ( 1 calls) electrons : 122.44s CPU 124.05s WALL ( 1 calls) Called by init_run: wfcinit : 2.92s CPU 2.98s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 106.92s CPU 108.28s WALL ( 12 calls) sum_band : 14.51s CPU 14.74s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.09s CPU 0.09s WALL ( 13 calls) newd : 0.83s CPU 0.88s WALL ( 13 calls) mix_rho : 0.07s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.41s WALL ( 1300 calls) cegterg : 103.22s CPU 104.44s WALL ( 624 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.96s WALL ( 624 calls) addusdens : 0.68s CPU 0.68s WALL ( 12 calls) Called by *egterg: h_psi : 62.66s CPU 63.37s WALL ( 2952 calls) s_psi : 4.39s CPU 4.52s WALL ( 2952 calls) g_psi : 0.16s CPU 0.18s WALL ( 2276 calls) cdiaghg : 25.66s CPU 25.72s WALL ( 2900 calls) cegterg:over : 4.56s CPU 4.55s WALL ( 2276 calls) cegterg:upda : 3.68s CPU 3.85s WALL ( 2276 calls) cegterg:last : 1.31s CPU 1.42s WALL ( 671 calls) cdiaghg:chol : 1.53s CPU 1.52s WALL ( 2900 calls) cdiaghg:inve : 1.04s CPU 1.00s WALL ( 2900 calls) cdiaghg:para : 1.63s CPU 1.74s WALL ( 5800 calls) Called by h_psi: h_psi:vloc : 52.88s CPU 53.86s WALL ( 2952 calls) h_psi:vnl : 9.59s CPU 9.24s WALL ( 2952 calls) add_vuspsi : 4.42s CPU 4.43s WALL ( 2952 calls) General routines calbec : 6.81s CPU 6.39s WALL ( 3576 calls) fft : 0.20s CPU 0.20s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 56.38s CPU 57.75s WALL ( 591300 calls) interpolate : 0.08s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 21.42s CPU 21.87s WALL ( 591787 calls) PWSCF : 2m11.01s CPU 2m14.73s WALL This run was terminated on: 19:17:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=