Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:55:49 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 23 6 1096 739 114 Max 31 24 7 1103 764 123 Sum 1111 857 247 39607 27123 4311 bravais-lattice index = 14 lattice parameter (alat) = 6.6745 a.u. unit-cell volume = 642.1952 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.674512 celldm(2)= 1.316818 celldm(3)= 1.640147 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.316818 0.000000 ) a(3) = ( 0.000000 0.000000 1.640147 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.759407 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609701 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found (note: 4 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 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 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.1524253), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.3048507), wk = 0.0071429 k( 4) = ( 0.0000000 0.1518813 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.1518813 0.1524253), wk = 0.0142857 k( 6) = ( 0.0000000 0.1518813 -0.3048507), wk = 0.0142857 k( 7) = ( 0.0000000 0.3037626 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.3037626 0.1524253), wk = 0.0142857 k( 9) = ( 0.0000000 0.3037626 -0.3048507), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.1524253), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.3048507), wk = 0.0142857 k( 13) = ( 0.1428571 0.1518813 -0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.1518813 0.1524253), wk = 0.0285714 k( 15) = ( 0.1428571 0.1518813 -0.3048507), wk = 0.0285714 k( 16) = ( 0.1428571 0.3037626 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.3037626 0.1524253), wk = 0.0285714 k( 18) = ( 0.1428571 0.3037626 -0.3048507), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.1524253), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.3048507), wk = 0.0142857 k( 22) = ( 0.2857143 0.1518813 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.1518813 0.1524253), wk = 0.0285714 k( 24) = ( 0.2857143 0.1518813 -0.3048507), wk = 0.0285714 k( 25) = ( 0.2857143 0.3037626 -0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.3037626 0.1524253), wk = 0.0285714 k( 27) = ( 0.2857143 0.3037626 -0.3048507), wk = 0.0285714 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 -0.0000000 0.1524253), wk = 0.0285714 k( 30) = ( 0.4285714 -0.0000000 -0.3048507), wk = 0.0142857 k( 31) = ( 0.4285714 0.1518813 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.1518813 0.1524253), wk = 0.0285714 k( 33) = ( 0.4285714 0.1518813 -0.3048507), wk = 0.0285714 k( 34) = ( 0.4285714 0.3037626 -0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.3037626 0.1524253), wk = 0.0285714 k( 36) = ( 0.4285714 0.3037626 -0.3048507), wk = 0.0285714 k( 37) = ( 0.0000000 0.1518813 -0.1524253), wk = 0.0142857 k( 38) = ( 0.0000000 0.3037626 -0.1524253), wk = 0.0142857 k( 39) = ( -0.1428571 0.1518813 -0.1524253), wk = 0.0285714 k( 40) = ( -0.1428571 0.3037626 -0.1524253), wk = 0.0285714 k( 41) = ( -0.2857143 0.1518813 -0.1524253), wk = 0.0285714 k( 42) = ( -0.2857143 0.3037626 -0.1524253), wk = 0.0285714 k( 43) = ( -0.4285714 0.1518813 -0.1524253), wk = 0.0285714 k( 44) = ( -0.4285714 0.3037626 -0.1524253), wk = 0.0285714 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0071429 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0142857 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0071429 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0142857 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0142857 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0142857 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0142857 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0142857 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0142857 k( 10) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0142857 k( 11) = ( 0.1428571 -0.0000000 0.2500000), wk = 0.0285714 k( 12) = ( 0.1428571 -0.0000000 -0.5000000), wk = 0.0142857 k( 13) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0285714 k( 14) = ( 0.1428571 0.2000000 0.2500000), wk = 0.0285714 k( 15) = ( 0.1428571 0.2000000 -0.5000000), wk = 0.0285714 k( 16) = ( 0.1428571 0.4000000 -0.0000000), wk = 0.0285714 k( 17) = ( 0.1428571 0.4000000 0.2500000), wk = 0.0285714 k( 18) = ( 0.1428571 0.4000000 -0.5000000), wk = 0.0285714 k( 19) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0142857 k( 20) = ( 0.2857143 -0.0000000 0.2500000), wk = 0.0285714 k( 21) = ( 0.2857143 -0.0000000 -0.5000000), wk = 0.0142857 k( 22) = ( 0.2857143 0.2000000 -0.0000000), wk = 0.0285714 k( 23) = ( 0.2857143 0.2000000 0.2500000), wk = 0.0285714 k( 24) = ( 0.2857143 0.2000000 -0.5000000), wk = 0.0285714 k( 25) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0285714 k( 26) = ( 0.2857143 0.4000000 0.2500000), wk = 0.0285714 k( 27) = ( 0.2857143 0.4000000 -0.5000000), wk = 0.0285714 k( 28) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0142857 k( 29) = ( 0.4285714 0.0000000 0.2500000), wk = 0.0285714 k( 30) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0142857 k( 31) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0285714 k( 32) = ( 0.4285714 0.2000000 0.2500000), wk = 0.0285714 k( 33) = ( 0.4285714 0.2000000 -0.5000000), wk = 0.0285714 k( 34) = ( 0.4285714 0.4000000 0.0000000), wk = 0.0285714 k( 35) = ( 0.4285714 0.4000000 0.2500000), wk = 0.0285714 k( 36) = ( 0.4285714 0.4000000 -0.5000000), wk = 0.0285714 k( 37) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0142857 k( 38) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0142857 k( 39) = ( -0.1428571 0.2000000 -0.2500000), wk = 0.0285714 k( 40) = ( -0.1428571 0.4000000 -0.2500000), wk = 0.0285714 k( 41) = ( -0.2857143 0.2000000 -0.2500000), wk = 0.0285714 k( 42) = ( -0.2857143 0.4000000 -0.2500000), wk = 0.0285714 k( 43) = ( -0.4285714 0.2000000 -0.2500000), wk = 0.0285714 k( 44) = ( -0.4285714 0.4000000 -0.2500000), wk = 0.0285714 Dense grid: 39607 G-vectors FFT dimensions: ( 36, 45, 54) Smooth grid: 27123 G-vectors FFT dimensions: ( 30, 40, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 204, 56) NL pseudopotentials 0.32 Mb ( 102, 204) Each V/rho on FFT grid 0.05 Mb ( 3240) Each G-vector array 0.01 Mb ( 1103) G-vector shells 0.00 Mb ( 567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 204, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.35 Mb ( 204, 2, 56) Arrays for rho mixing 0.40 Mb ( 3240, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.99941, renormalised to 46.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 28.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 13.2 secs total energy = -329.05436658 Ry Harris-Foulkes estimate = -329.22022803 Ry estimated scf accuracy < 0.22716297 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 3.0 total cpu time spent up to now is 18.5 secs total energy = -329.00889743 Ry Harris-Foulkes estimate = -329.46626213 Ry estimated scf accuracy < 1.36913698 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.2 secs total energy = -329.18346094 Ry Harris-Foulkes estimate = -329.18478438 Ry estimated scf accuracy < 0.00383556 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-06, avg # of iterations = 4.6 total cpu time spent up to now is 30.1 secs total energy = -329.18511155 Ry Harris-Foulkes estimate = -329.18558300 Ry estimated scf accuracy < 0.00167304 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-06, avg # of iterations = 1.0 total cpu time spent up to now is 33.7 secs total energy = -329.18531252 Ry Harris-Foulkes estimate = -329.18531225 Ry estimated scf accuracy < 0.00000686 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 4.0 total cpu time spent up to now is 40.7 secs total energy = -329.18532288 Ry Harris-Foulkes estimate = -329.18532387 Ry estimated scf accuracy < 0.00000226 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 45.2 secs total energy = -329.18532247 Ry Harris-Foulkes estimate = -329.18532405 Ry estimated scf accuracy < 0.00000870 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 49.5 secs total energy = -329.18532307 Ry Harris-Foulkes estimate = -329.18532338 Ry estimated scf accuracy < 0.00000154 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.34E-09, avg # of iterations = 1.0 total cpu time spent up to now is 53.0 secs total energy = -329.18532310 Ry Harris-Foulkes estimate = -329.18532321 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 57.5 secs total energy = -329.18532316 Ry Harris-Foulkes estimate = -329.18532319 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-10, avg # of iterations = 1.0 total cpu time spent up to now is 61.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3411 PWs) bands (ev): -6.8570 -6.8570 -4.9921 -4.9921 -3.4020 -3.4020 -2.8029 -2.8029 1.8959 1.8959 3.1955 3.1955 3.5294 3.5294 4.2034 4.2034 4.4668 4.4668 4.6795 4.6795 4.7609 4.7609 5.1726 5.1726 5.6213 5.6213 5.7274 5.7274 5.8376 5.8376 5.9131 5.9131 5.9957 5.9957 6.0604 6.0604 6.2466 6.2466 7.2477 7.2477 7.3589 7.3589 9.6599 9.6599 9.7367 9.7367 9.8418 9.8418 10.0410 10.0410 10.9577 10.9577 12.9895 12.9896 14.1136 14.1137 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 0.0000 0.0000 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 0.1524 ( 3386 PWs) bands (ev): -6.6678 -6.6678 -5.4236 -5.4236 -3.1614 -3.1614 -2.8113 -2.8113 2.0095 2.0095 3.1034 3.1034 3.5777 3.5777 4.1372 4.1372 4.2829 4.2829 4.6774 4.6774 4.7266 4.7266 5.2546 5.2546 5.7081 5.7081 5.8352 5.8352 5.9639 5.9639 6.0488 6.0488 6.1598 6.1598 6.2184 6.2184 6.2667 6.2667 7.0534 7.0534 7.4738 7.4738 8.9225 8.9225 9.4764 9.4764 9.7289 9.7289 9.9989 9.9989 10.6024 10.6024 13.3014 13.3014 14.1449 14.1449 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 0.9979 0.9979 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 0.0000-0.3049 ( 3392 PWs) bands (ev): -6.1386 -6.1386 -6.1386 -6.1386 -2.8980 -2.8980 -2.8980 -2.8980 2.3888 2.3888 2.3888 2.3888 4.0016 4.0016 4.0016 4.0016 4.6859 4.6859 4.6859 4.6859 5.0706 5.0706 5.0706 5.0706 5.4700 5.4700 5.4700 5.4700 6.0622 6.0622 6.0622 6.0622 6.3297 6.3297 6.3297 6.3297 6.6041 6.6041 6.6041 6.6041 8.0288 8.0288 8.0288 8.0288 9.7518 9.7518 9.7518 9.7518 9.8790 9.8790 9.8790 9.8790 14.0945 14.0945 14.0945 14.0945 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 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 0.1519-0.0000 ( 3373 PWs) bands (ev): -6.6519 -6.6519 -4.9801 -4.9801 -3.4514 -3.4514 -3.3131 -3.3131 2.5179 2.5179 2.7224 2.7224 2.7972 2.7972 4.4540 4.4540 4.4966 4.4966 4.6388 4.6388 5.3147 5.3147 5.4379 5.4379 5.4571 5.4571 5.8894 5.8894 5.9478 5.9478 6.0133 6.0133 6.0888 6.0888 6.1702 6.1702 6.3178 6.3178 7.5359 7.5359 7.8115 7.8115 9.4256 9.4256 9.5208 9.5208 9.7495 9.7495 9.9077 9.9077 10.2587 10.2587 13.2287 13.2287 13.9678 13.9679 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 0.0000 0.0000 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 0.1519 0.1524 ( 3383 PWs) bands (ev): -6.4693 -6.4693 -5.3221 -5.3221 -3.4573 -3.4573 -3.2131 -3.2131 2.3516 2.3516 2.7029 2.7029 3.3994 3.3994 4.4904 4.4904 4.5586 4.5586 4.5999 4.5999 5.0194 5.0194 5.4918 5.4918 5.5765 5.5765 5.8276 5.8276 5.9270 5.9270 6.0658 6.0658 6.1879 6.1879 6.2730 6.2730 6.3082 6.3082 7.2909 7.2909 7.8358 7.8358 8.9506 8.9506 9.4202 9.4202 9.5266 9.5266 9.5611 9.5611 10.5634 10.5634 13.5074 13.5074 14.0252 14.0252 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 0.9839 0.9839 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 0.1519-0.3049 ( 3406 PWs) bands (ev): -5.9663 -5.9663 -5.9663 -5.9663 -3.2994 -3.2994 -3.2993 -3.2993 2.4881 2.4881 2.4881 2.4881 4.2752 4.2752 4.2752 4.2752 4.5320 4.5320 4.5320 4.5320 5.2052 5.2052 5.2052 5.2052 5.6670 5.6670 5.6670 5.6670 6.0382 6.0382 6.0382 6.0382 6.2452 6.2452 6.2452 6.2452 6.7501 6.7501 6.7501 6.7501 7.9126 7.9126 7.9126 7.9126 9.5056 9.5056 9.5056 9.5056 10.1367 10.1367 10.1367 10.1367 14.0815 14.0815 14.0815 14.0815 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 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 0.3038-0.0000 ( 3365 PWs) bands (ev): -6.0719 -6.0719 -5.3121 -5.3121 -3.7789 -3.7789 -3.6269 -3.6269 1.9160 1.9160 2.1000 2.1000 4.3497 4.3497 4.4013 4.4013 4.4393 4.4393 4.6716 4.6716 5.1021 5.1021 5.6548 5.6548 5.6778 5.6778 5.8054 5.8054 6.0361 6.0361 6.1121 6.1121 6.3023 6.3023 6.4486 6.4486 6.8868 6.8868 7.8272 7.8272 8.6015 8.6015 8.7777 8.7777 9.0822 9.0822 9.3948 9.3948 9.8552 9.8552 9.9216 9.9216 13.3035 13.3035 13.6960 13.6960 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 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3038 0.1524 ( 3379 PWs) bands (ev): -5.9202 -5.9202 -5.3202 -5.3202 -4.0156 -4.0156 -3.7334 -3.7334 2.1683 2.1683 2.5936 2.5936 3.9273 3.9273 4.3579 4.3579 4.4074 4.4074 4.7571 4.7571 5.3042 5.3042 5.6765 5.6765 5.7495 5.7495 5.8467 5.8467 5.9524 5.9524 6.0897 6.0897 6.2742 6.2742 6.6394 6.6394 6.9285 6.9285 7.6202 7.6202 8.0347 8.0347 8.6291 8.6291 8.7582 8.7582 8.9878 8.9878 10.1026 10.1026 10.4443 10.4443 13.2937 13.2937 13.8412 13.8412 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 0.7985 0.7985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3038-0.3049 ( 3378 PWs) bands (ev): -5.5570 -5.5570 -5.5570 -5.5570 -4.0319 -4.0319 -4.0319 -4.0319 2.7895 2.7895 2.7895 2.7895 4.0568 4.0568 4.0568 4.0568 4.3636 4.3636 4.3636 4.3636 5.6040 5.6040 5.6040 5.6040 5.8207 5.8207 5.8207 5.8207 5.9443 5.9443 5.9443 5.9443 6.8536 6.8536 6.8536 6.8536 7.1897 7.1897 7.1897 7.1897 7.6247 7.6247 7.6247 7.6247 8.7821 8.7821 8.7821 8.7821 10.5508 10.5508 10.5508 10.5508 13.7919 13.7919 13.7919 13.7919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 3375 PWs) bands (ev): -6.7114 -6.7114 -4.9789 -4.9789 -3.3222 -3.3222 -2.7748 -2.7748 2.0840 2.0840 3.1634 3.1634 3.5818 3.5818 3.9059 3.9059 4.4178 4.4178 4.4584 4.4584 4.6919 4.6919 5.2370 5.2370 5.4212 5.4212 5.5938 5.5938 5.7960 5.7960 5.9183 5.9183 5.9748 5.9748 6.0250 6.0250 6.4076 6.4076 6.9621 6.9621 7.5278 7.5278 9.0417 9.0417 9.2660 9.2660 9.5589 9.5589 10.0520 10.0520 10.9014 10.9014 13.8228 13.8228 13.8722 13.8723 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 0.0702 0.0702 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 = 0.1429-0.0000 0.1524 ( 3376 PWs) bands (ev): -6.5288 -6.5288 -5.3584 -5.3584 -3.1320 -3.1320 -2.7938 -2.7938 2.1756 2.1756 3.1701 3.1701 3.6622 3.6622 3.9013 3.9013 4.1363 4.1363 4.4780 4.4780 4.6458 4.6458 5.2207 5.2207 5.3124 5.3124 5.7957 5.7957 5.8653 5.8653 5.9842 5.9842 6.2063 6.2063 6.2160 6.2160 6.4191 6.4191 6.8495 6.8495 7.7233 7.7233 8.7568 8.7568 9.2350 9.2350 9.3329 9.3329 9.7294 9.7294 10.6039 10.6039 13.8144 13.8144 14.1247 14.1247 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 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 = 0.1429-0.0000-0.3049 ( 3392 PWs) bands (ev): -6.0231 -6.0231 -6.0230 -6.0230 -2.8957 -2.8957 -2.8944 -2.8944 2.5043 2.5043 2.5103 2.5103 3.9784 3.9784 3.9950 3.9950 4.5308 4.5308 4.5645 4.5645 4.7997 4.7997 4.8125 4.8125 5.3476 5.3476 5.3772 5.3772 5.9591 5.9591 5.9899 5.9899 6.2354 6.2354 6.2480 6.2480 6.6683 6.6683 6.6810 6.6810 8.3275 8.3275 8.3467 8.3467 9.0714 9.0714 9.0791 9.0791 9.9661 9.9661 9.9877 9.9877 14.5027 14.5027 14.5029 14.5029 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 0.0084 0.0084 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1519-0.0000 ( 3373 PWs) bands (ev): -6.5128 -6.5128 -4.9654 -4.9654 -3.3794 -3.3794 -3.2401 -3.2401 2.5882 2.5882 2.8163 2.8163 2.8580 2.8580 4.2895 4.2895 4.3937 4.3937 4.6480 4.6480 4.8792 4.8792 5.2782 5.2782 5.5745 5.5745 5.6982 5.6982 5.8215 5.8215 5.9140 5.9140 6.0526 6.0526 6.1333 6.1333 6.4800 6.4800 7.1210 7.1210 7.9962 7.9962 8.6501 8.6501 9.0636 9.0636 9.6674 9.6674 9.9214 9.9214 10.4608 10.4608 14.0961 14.0961 14.2468 14.2468 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 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1519 0.1524 ( 3380 PWs) bands (ev): -6.3372 -6.3372 -5.2651 -5.2651 -3.3922 -3.3922 -3.1702 -3.1702 2.4447 2.4447 2.7571 2.7571 3.3526 3.3526 4.3266 4.3266 4.4334 4.4334 4.6130 4.6130 4.9150 4.9150 5.2984 5.2984 5.3681 5.3681 5.6786 5.6786 5.8515 5.8515 5.9946 5.9946 6.1165 6.1165 6.2563 6.2563 6.4986 6.4986 7.0145 7.0145 8.0078 8.0078 8.4929 8.4929 8.8268 8.8268 9.3393 9.3393 9.8796 9.8796 10.6203 10.6203 13.9921 13.9921 14.3929 14.3929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1519-0.3049 ( 3390 PWs) bands (ev): -5.8590 -5.8590 -5.8589 -5.8589 -3.2580 -3.2580 -3.2571 -3.2571 2.5245 2.5245 2.5270 2.5270 4.0961 4.0961 4.1128 4.1128 4.5150 4.5150 4.5602 4.5602 5.1009 5.1009 5.1236 5.1236 5.4767 5.4767 5.5084 5.5084 5.9252 5.9252 5.9304 5.9304 6.1338 6.1338 6.1527 6.1527 6.8228 6.8228 6.8316 6.8316 8.0177 8.0177 8.0197 8.0197 8.8833 8.8833 8.8946 8.8946 10.3764 10.3764 10.3839 10.3839 14.4992 14.4992 14.5001 14.5001 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 0.9999 0.9999 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3038-0.0000 ( 3378 PWs) bands (ev): -5.9562 -5.9562 -5.2513 -5.2513 -3.6992 -3.6992 -3.5644 -3.5644 2.0594 2.0594 2.2632 2.2632 3.9836 3.9836 4.3310 4.3310 4.5207 4.5207 4.6568 4.6568 4.9788 4.9788 5.4236 5.4236 5.5250 5.5250 5.7067 5.7067 5.9528 5.9528 6.0283 6.0283 6.2412 6.2412 6.3624 6.3624 6.7761 6.7761 7.1544 7.1544 7.9663 7.9663 8.3678 8.3678 8.9773 8.9773 9.6674 9.6674 10.1394 10.1394 10.2023 10.2023 14.0880 14.0880 14.4413 14.4413 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 0.8956 0.8956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3038 0.1524 ( 3378 PWs) bands (ev): -5.8131 -5.8131 -5.2627 -5.2627 -3.9045 -3.9045 -3.6631 -3.6631 2.2619 2.2619 2.6576 2.6576 3.6517 3.6517 4.1360 4.1360 4.5382 4.5382 4.7677 4.7677 5.3084 5.3084 5.4830 5.4830 5.6846 5.6846 5.7720 5.7720 5.8357 5.8357 5.9857 5.9857 6.1733 6.1733 6.4811 6.4811 6.5962 6.5962 7.0973 7.0973 7.8636 7.8636 8.4835 8.4835 8.6071 8.6071 9.1408 9.1408 10.3516 10.3516 10.4088 10.4088 13.9557 13.9557 14.4816 14.4816 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3038-0.3049 ( 3382 PWs) bands (ev): -5.4776 -5.4776 -5.4775 -5.4775 -3.9263 -3.9263 -3.9260 -3.9260 2.7831 2.7831 2.7831 2.7831 3.6429 3.6429 3.6440 3.6440 4.6990 4.6990 4.7163 4.7163 5.5587 5.5587 5.5898 5.5898 5.7046 5.7046 5.7316 5.7316 5.8622 5.8622 5.8929 5.8929 6.3034 6.3034 6.3075 6.3075 7.0075 7.0075 7.0244 7.0244 7.8487 7.8487 7.8599 7.8599 8.5809 8.5809 8.5929 8.5929 10.5687 10.5687 10.5705 10.5705 14.3515 14.3515 14.3533 14.3533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 3390 PWs) bands (ev): -6.3082 -6.3082 -5.0168 -5.0168 -3.1181 -3.1181 -2.7264 -2.7264 2.6172 2.6172 2.7225 2.7225 3.4681 3.4681 3.6664 3.6664 4.0770 4.0770 4.3383 4.3383 4.7067 4.7067 4.8436 4.8436 4.9419 4.9419 5.7102 5.7102 5.9173 5.9173 5.9704 5.9704 6.0925 6.0925 6.1387 6.1387 6.3816 6.3816 6.5607 6.5607 7.7867 7.7867 7.9727 7.9727 8.5819 8.5819 9.0137 9.0137 9.8058 9.8058 10.6139 10.6139 13.0847 13.0847 14.6421 14.6421 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 0.3722 0.3722 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1524 ( 3385 PWs) bands (ev): -6.1501 -6.1501 -5.2444 -5.2444 -3.0618 -3.0618 -2.7775 -2.7775 2.5802 2.5802 2.9679 2.9679 3.0763 3.0763 4.0018 4.0018 4.0250 4.0250 4.2571 4.2571 4.4635 4.4635 4.9918 4.9918 5.5043 5.5043 5.6158 5.6158 5.7998 5.7998 5.8620 5.8620 6.1867 6.1867 6.2512 6.2512 6.3683 6.3683 6.5593 6.5593 7.9385 7.9385 8.0304 8.0304 8.1732 8.1732 8.9730 8.9730 10.0226 10.0226 10.4214 10.4214 13.1710 13.1710 14.8205 14.8205 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 0.9218 0.9218 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.3049 ( 3386 PWs) bands (ev): -5.7317 -5.7317 -5.7312 -5.7312 -2.9163 -2.9163 -2.9147 -2.9147 2.6394 2.6394 2.6549 2.6549 3.4887 3.4887 3.5087 3.5087 4.3265 4.3265 4.3267 4.3267 4.8701 4.8701 4.8981 4.8981 5.5702 5.5702 5.6181 5.6181 5.8375 5.8375 5.8463 5.8463 6.0542 6.0542 6.0813 6.0813 6.5550 6.5550 6.5642 6.5642 7.7828 7.7828 7.8065 7.8065 8.7148 8.7148 8.7161 8.7161 10.1569 10.1569 10.1633 10.1633 13.8769 13.8769 13.8881 13.8881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1519-0.0000 ( 3381 PWs) bands (ev): -6.1311 -6.1311 -4.9869 -4.9869 -3.2019 -3.2019 -3.0785 -3.0785 2.7238 2.7238 2.8606 2.8606 2.9839 2.9839 3.7241 3.7241 4.3702 4.3702 4.5204 4.5204 4.6333 4.6333 4.8720 4.8720 5.0195 5.0195 5.6878 5.6878 5.8395 5.8395 5.9422 5.9422 5.9901 5.9901 6.0949 6.0949 6.4474 6.4474 6.5920 6.5920 7.8093 7.8093 7.9442 7.9442 8.6244 8.6244 9.1081 9.1081 9.8869 9.8869 10.6343 10.6343 13.9503 13.9503 14.8604 14.8604 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1519 0.1524 ( 3378 PWs) bands (ev): -5.9811 -5.9811 -5.1666 -5.1666 -3.2373 -3.2373 -3.0808 -3.0808 2.4515 2.4515 2.7551 2.7551 3.2890 3.2890 3.8545 3.8545 4.2435 4.2435 4.5255 4.5255 4.7447 4.7447 4.8807 4.8807 5.3522 5.3522 5.6774 5.6774 5.7859 5.7859 5.9313 5.9313 6.1003 6.1003 6.2449 6.2449 6.4022 6.4022 6.6337 6.6337 7.5338 7.5338 8.0626 8.0626 8.2220 8.2220 9.3170 9.3170 10.2013 10.2013 10.4655 10.4655 13.6649 13.6649 14.4666 14.4666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1519-0.3049 ( 3384 PWs) bands (ev): -5.5920 -5.5920 -5.5916 -5.5916 -3.1737 -3.1737 -3.1727 -3.1727 2.4276 2.4276 2.4317 2.4317 3.7289 3.7289 3.7307 3.7307 4.4265 4.4265 4.4287 4.4287 4.9092 4.9092 4.9381 4.9381 5.5932 5.5932 5.6674 5.6674 5.8247 5.8247 5.8297 5.8297 6.0909 6.0909 6.1266 6.1266 6.5985 6.5985 6.6263 6.6263 7.5957 7.5957 7.6100 7.6100 8.7442 8.7442 8.7583 8.7583 10.4610 10.4610 10.4675 10.4675 13.7669 13.7669 13.7734 13.7734 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3038-0.0000 ( 3369 PWs) bands (ev): -5.6531 -5.6531 -5.1279 -5.1279 -3.5108 -3.5108 -3.4213 -3.4213 2.4290 2.4290 2.7244 2.7244 3.5791 3.5791 3.8141 3.8141 4.1015 4.1015 4.5509 4.5509 4.7251 4.7251 4.7521 4.7521 5.4103 5.4103 5.4905 5.4905 5.8241 5.8241 5.9611 5.9611 6.0244 6.0244 6.1356 6.1356 6.4457 6.4457 6.5845 6.5845 7.5478 7.5478 7.5718 7.5718 9.0651 9.0651 9.8766 9.8766 10.2705 10.2705 10.5249 10.5249 14.9774 14.9774 15.0785 15.0785 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 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3038 0.1524 ( 3386 PWs) bands (ev): -5.5385 -5.5385 -5.1401 -5.1401 -3.6312 -3.6312 -3.4988 -3.4988 2.3669 2.3669 2.8050 2.8050 3.1815 3.1815 3.7206 3.7206 4.3142 4.3142 4.5972 4.5972 4.9806 4.9806 5.2011 5.2011 5.4470 5.4470 5.5391 5.5391 5.8334 5.8334 5.9122 5.9122 6.0788 6.0788 6.1503 6.1503 6.3757 6.3757 6.4990 6.4990 7.5441 7.5441 8.0732 8.0732 8.8738 8.8738 9.5152 9.5152 10.0682 10.0682 10.5731 10.5731 14.1309 14.1309 14.6396 14.6396 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3038-0.3049 ( 3380 PWs) bands (ev): -5.2882 -5.2882 -5.2880 -5.2880 -3.6632 -3.6632 -3.6629 -3.6629 2.5746 2.5746 2.5760 2.5760 3.1871 3.1871 3.1908 3.1908 4.9014 4.9014 4.9055 4.9055 4.9780 4.9780 4.9979 4.9979 5.6797 5.6797 5.7621 5.7621 5.8667 5.8667 5.9059 5.9059 6.1370 6.1370 6.1632 6.1632 6.4012 6.4012 6.4050 6.4050 8.0925 8.0925 8.1005 8.1005 8.6585 8.6585 8.6713 8.6713 10.3435 10.3435 10.3448 10.3448 14.0873 14.0873 14.0914 14.0914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 3378 PWs) bands (ev): -5.7600 -5.7600 -5.2681 -5.2681 -2.8872 -2.8872 -2.7433 -2.7433 2.4115 2.4115 2.7956 2.7956 3.3805 3.3805 3.7246 3.7246 4.0776 4.0776 4.1365 4.1365 4.3047 4.3047 4.5174 4.5174 5.1778 5.1778 5.5697 5.5697 5.9403 5.9403 6.0061 6.0061 6.1338 6.1338 6.1821 6.1821 6.3015 6.3015 6.5079 6.5079 7.5197 7.5197 8.0389 8.0389 8.2146 8.2146 8.4212 8.4212 9.6394 9.6394 10.0849 10.0849 12.9161 12.9161 13.4653 13.4653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1524 ( 3393 PWs) bands (ev): -5.6629 -5.6629 -5.3027 -5.3027 -2.9581 -2.9581 -2.8341 -2.8341 2.3264 2.3264 2.5101 2.5101 3.3243 3.3243 3.8409 3.8409 4.1890 4.1890 4.3775 4.3775 4.6559 4.6559 5.0866 5.0866 5.1823 5.1823 5.5229 5.5229 5.8425 5.8425 5.9834 5.9834 6.0687 6.0687 6.1508 6.1508 6.1991 6.1991 6.2519 6.2519 7.2687 7.2687 7.4321 7.4321 8.5253 8.5253 8.7751 8.7751 10.0546 10.0546 10.1395 10.1395 13.1742 13.1742 13.8296 13.8296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.3049 ( 3406 PWs) bands (ev): -5.4521 -5.4521 -5.4511 -5.4511 -2.9760 -2.9760 -2.9750 -2.9750 2.2772 2.2772 2.2840 2.2840 3.6076 3.6076 3.6164 3.6164 4.3175 4.3175 4.3241 4.3241 5.2697 5.2697 5.2868 5.2868 5.6442 5.6442 5.7030 5.7030 5.7969 5.7969 5.8197 5.8197 5.9072 5.9072 5.9193 5.9193 6.1938 6.1938 6.2422 6.2422 6.9292 6.9292 6.9832 6.9832 8.7577 8.7577 8.7687 8.7687 10.3237 10.3237 10.3281 10.3281 13.4207 13.4207 13.4409 13.4409 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1519-0.0000 ( 3390 PWs) bands (ev): -5.6246 -5.6246 -5.1911 -5.1911 -3.0253 -3.0253 -2.9718 -2.9718 2.6423 2.6423 2.7594 2.7594 3.1665 3.1665 3.5302 3.5302 3.9985 3.9985 4.3638 4.3638 4.4487 4.4487 4.4974 4.4974 5.3968 5.3968 5.6186 5.6186 5.8244 5.8244 5.9641 5.9641 5.9998 5.9998 6.0918 6.0918 6.1679 6.1679 6.2332 6.2332 7.5686 7.5686 7.6868 7.6868 8.4107 8.4107 8.5576 8.5576 10.1360 10.1360 10.4938 10.4938 13.8542 13.8542 14.3041 14.3041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1519 0.1524 ( 3404 PWs) bands (ev): -5.5342 -5.5342 -5.2165 -5.2165 -3.0898 -3.0898 -3.0324 -3.0324 2.1303 2.1303 2.4911 2.4911 3.5297 3.5297 3.8161 3.8161 3.9506 3.9506 4.4025 4.4025 4.8287 4.8287 4.9049 4.9049 5.2694 5.2694 5.4776 5.4776 5.8068 5.8068 5.9406 5.9406 6.0315 6.0315 6.1326 6.1326 6.1755 6.1755 6.2553 6.2553 7.1794 7.1794 7.9797 7.9797 8.3457 8.3457 9.0313 9.0313 10.0822 10.0822 10.5255 10.5255 13.5638 13.5638 13.8795 13.8795 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 0.1398 0.1398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1519-0.3049 ( 3390 PWs) bands (ev): -5.3429 -5.3429 -5.3420 -5.3420 -3.1241 -3.1241 -3.1236 -3.1236 2.0684 2.0684 2.0697 2.0697 3.7398 3.7398 3.7492 3.7492 4.2884 4.2884 4.2951 4.2951 4.9634 4.9634 4.9760 4.9760 5.6680 5.6680 5.6764 5.6764 5.8729 5.8729 5.8814 5.8814 6.0433 6.0433 6.0554 6.0554 6.2013 6.2013 6.2084 6.2084 7.2873 7.2873 7.3182 7.3182 8.9848 8.9848 8.9863 8.9863 10.3790 10.3790 10.3838 10.3838 13.1532 13.1532 13.1602 13.1602 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 0.8316 0.8316 0.8160 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3038-0.0000 ( 3385 PWs) bands (ev): -5.3020 -5.3020 -5.1008 -5.1008 -3.3437 -3.3437 -3.3124 -3.3124 2.8366 2.8366 3.1575 3.1575 3.2682 3.2682 3.4949 3.4949 3.5335 3.5335 4.1396 4.1396 4.5836 4.5836 4.6584 4.6584 4.7840 4.7840 5.2497 5.2497 5.7645 5.7645 5.9040 5.9040 5.9743 5.9743 6.0676 6.0676 6.1596 6.1596 6.2013 6.2013 7.4297 7.4297 7.4860 7.4860 9.2951 9.2951 9.6780 9.6780 10.4932 10.4932 10.6422 10.6422 15.1680 15.1680 15.1941 15.1941 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 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 = 0.4286 0.3038 0.1524 ( 3381 PWs) bands (ev): -5.2374 -5.2374 -5.0892 -5.0892 -3.3819 -3.3819 -3.3612 -3.3612 2.2901 2.2901 2.6502 2.6502 2.9630 2.9630 3.2760 3.2760 4.2124 4.2124 4.6811 4.6811 4.7404 4.7404 4.9532 4.9532 5.0956 5.0956 5.2475 5.2475 5.8875 5.8875 5.9299 5.9299 6.0344 6.0344 6.0771 6.0771 6.1941 6.1941 6.2683 6.2683 7.5235 7.5235 7.9435 7.9435 9.1212 9.1212 9.4798 9.4798 10.1291 10.1291 10.4833 10.4833 14.0709 14.0709 14.5441 14.5441 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3038-0.3049 ( 3372 PWs) bands (ev): -5.1234 -5.1234 -5.1230 -5.1230 -3.4178 -3.4178 -3.4177 -3.4177 2.1832 2.1832 2.1865 2.1865 2.8895 2.8895 2.8962 2.8962 4.6662 4.6662 4.6705 4.6705 4.9461 4.9461 4.9528 4.9528 5.6611 5.6611 5.6875 5.6875 5.8764 5.8764 5.9005 5.9005 6.0880 6.0880 6.0975 6.0975 6.2950 6.2950 6.2986 6.2986 8.1875 8.1875 8.1945 8.1945 8.9474 8.9474 8.9546 8.9546 9.9526 9.9526 9.9573 9.9573 13.7641 13.7641 13.7675 13.7675 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 0.9872 0.9872 0.9784 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1519-0.1524 ( 3383 PWs) bands (ev): -6.4693 -6.4693 -5.3221 -5.3221 -3.4574 -3.4574 -3.2131 -3.2131 2.3516 2.3516 2.7029 2.7029 3.3994 3.3994 4.4904 4.4904 4.5586 4.5586 4.5999 4.5999 5.0194 5.0194 5.4918 5.4918 5.5765 5.5765 5.8276 5.8276 5.9270 5.9270 6.0658 6.0658 6.1879 6.1879 6.2730 6.2730 6.3082 6.3082 7.2909 7.2909 7.8358 7.8358 8.9506 8.9506 9.4202 9.4202 9.5266 9.5266 9.5611 9.5611 10.5634 10.5634 13.5074 13.5074 14.0252 14.0252 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 0.9839 0.9839 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 0.3038-0.1524 ( 3379 PWs) bands (ev): -5.9202 -5.9202 -5.3202 -5.3202 -4.0156 -4.0156 -3.7334 -3.7334 2.1683 2.1683 2.5936 2.5936 3.9273 3.9273 4.3579 4.3579 4.4074 4.4074 4.7571 4.7571 5.3042 5.3042 5.6765 5.6765 5.7495 5.7495 5.8467 5.8467 5.9524 5.9524 6.0897 6.0897 6.2742 6.2742 6.6394 6.6394 6.9285 6.9285 7.6202 7.6202 8.0347 8.0347 8.6291 8.6291 8.7582 8.7582 8.9878 8.9878 10.1026 10.1026 10.4443 10.4443 13.2937 13.2937 13.8412 13.8412 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 0.7985 0.7985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1519-0.1524 ( 3380 PWs) bands (ev): -6.3372 -6.3372 -5.2651 -5.2651 -3.3922 -3.3922 -3.1702 -3.1702 2.4447 2.4447 2.7571 2.7571 3.3526 3.3526 4.3266 4.3266 4.4334 4.4334 4.6130 4.6130 4.9150 4.9150 5.2984 5.2984 5.3681 5.3681 5.6786 5.6786 5.8515 5.8515 5.9946 5.9946 6.1165 6.1165 6.2563 6.2563 6.4986 6.4986 7.0145 7.0145 8.0078 8.0078 8.4929 8.4929 8.8268 8.8268 9.3392 9.3392 9.8796 9.8796 10.6203 10.6203 13.9921 13.9921 14.3929 14.3929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.3038-0.1524 ( 3378 PWs) bands (ev): -5.8131 -5.8131 -5.2627 -5.2627 -3.9045 -3.9045 -3.6631 -3.6631 2.2619 2.2619 2.6577 2.6577 3.6517 3.6517 4.1360 4.1360 4.5382 4.5382 4.7677 4.7677 5.3084 5.3084 5.4830 5.4830 5.6846 5.6846 5.7720 5.7720 5.8357 5.8357 5.9857 5.9857 6.1733 6.1733 6.4812 6.4812 6.5962 6.5962 7.0973 7.0973 7.8636 7.8636 8.4835 8.4835 8.6071 8.6071 9.1408 9.1408 10.3515 10.3515 10.4088 10.4088 13.9557 13.9557 14.4816 14.4816 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1519-0.1524 ( 3378 PWs) bands (ev): -5.9811 -5.9811 -5.1666 -5.1666 -3.2373 -3.2373 -3.0808 -3.0808 2.4515 2.4515 2.7551 2.7551 3.2890 3.2890 3.8545 3.8545 4.2435 4.2435 4.5255 4.5255 4.7447 4.7447 4.8807 4.8807 5.3522 5.3522 5.6774 5.6774 5.7859 5.7859 5.9313 5.9313 6.1003 6.1003 6.2449 6.2449 6.4022 6.4022 6.6337 6.6337 7.5338 7.5338 8.0626 8.0626 8.2220 8.2220 9.3170 9.3170 10.2013 10.2013 10.4655 10.4655 13.6649 13.6649 14.4666 14.4666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.3038-0.1524 ( 3386 PWs) bands (ev): -5.5385 -5.5385 -5.1401 -5.1401 -3.6312 -3.6312 -3.4988 -3.4988 2.3669 2.3669 2.8050 2.8050 3.1815 3.1815 3.7205 3.7205 4.3142 4.3142 4.5972 4.5972 4.9805 4.9805 5.2011 5.2011 5.4470 5.4470 5.5391 5.5391 5.8334 5.8334 5.9122 5.9122 6.0788 6.0788 6.1503 6.1503 6.3757 6.3757 6.4990 6.4990 7.5441 7.5441 8.0732 8.0732 8.8738 8.8738 9.5152 9.5152 10.0682 10.0682 10.5731 10.5731 14.1309 14.1309 14.6396 14.6396 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1519-0.1524 ( 3404 PWs) bands (ev): -5.5342 -5.5342 -5.2165 -5.2165 -3.0898 -3.0898 -3.0324 -3.0324 2.1303 2.1303 2.4911 2.4911 3.5297 3.5297 3.8161 3.8161 3.9506 3.9506 4.4025 4.4025 4.8287 4.8287 4.9049 4.9049 5.2694 5.2694 5.4776 5.4776 5.8068 5.8068 5.9406 5.9406 6.0315 6.0315 6.1326 6.1326 6.1755 6.1755 6.2553 6.2553 7.1794 7.1794 7.9797 7.9797 8.3457 8.3457 9.0313 9.0313 10.0822 10.0822 10.5255 10.5255 13.5638 13.5638 13.8795 13.8795 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 0.1398 0.1398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.3038-0.1524 ( 3381 PWs) bands (ev): -5.2374 -5.2374 -5.0892 -5.0892 -3.3820 -3.3820 -3.3612 -3.3612 2.2901 2.2901 2.6502 2.6502 2.9630 2.9630 3.2760 3.2760 4.2124 4.2124 4.6811 4.6811 4.7404 4.7404 4.9532 4.9532 5.0956 5.0956 5.2475 5.2475 5.8875 5.8875 5.9299 5.9299 6.0344 6.0344 6.0771 6.0771 6.1941 6.1941 6.2683 6.2683 7.5235 7.5235 7.9435 7.9435 9.1212 9.1212 9.4798 9.4798 10.1290 10.1290 10.4833 10.4833 14.0709 14.0709 14.5441 14.5441 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0065 ev ! total energy = -329.18532317 Ry Harris-Foulkes estimate = -329.18532317 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.25811692 Ry hartree contribution = 92.28491545 Ry xc contribution = -109.51913833 Ry ewald contribution = -215.69276698 Ry smearing contrib. (-TS) = -0.00021640 Ry convergence has been achieved in 11 iterations Writing output data file CuS2.save init_run : 1.59s CPU 1.69s WALL ( 1 calls) electrons : 55.94s CPU 57.51s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 46.14s CPU 47.55s WALL ( 12 calls) sum_band : 8.85s CPU 8.96s WALL ( 12 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.02s CPU 0.03s WALL ( 12 calls) newd : 0.92s CPU 0.95s WALL ( 12 calls) mix_rho : 0.03s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 1100 calls) cegterg : 43.06s CPU 43.71s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.39s CPU 3.38s WALL ( 528 calls) addusdens : 0.37s CPU 0.38s WALL ( 12 calls) Called by *egterg: h_psi : 27.12s CPU 27.65s WALL ( 1851 calls) s_psi : 2.92s CPU 2.90s WALL ( 1851 calls) g_psi : 0.06s CPU 0.06s WALL ( 1279 calls) cdiaghg : 10.49s CPU 10.66s WALL ( 1763 calls) cegterg:over : 1.36s CPU 1.28s WALL ( 1279 calls) cegterg:upda : 0.96s CPU 0.94s WALL ( 1279 calls) cegterg:last : 0.47s CPU 0.40s WALL ( 528 calls) cdiaghg:chol : 0.65s CPU 0.65s WALL ( 1763 calls) cdiaghg:inve : 0.37s CPU 0.39s WALL ( 1763 calls) cdiaghg:para : 0.59s CPU 0.64s WALL ( 3526 calls) Called by h_psi: h_psi:vloc : 21.01s CPU 21.38s WALL ( 1851 calls) h_psi:vnl : 6.07s CPU 6.19s WALL ( 1851 calls) add_vuspsi : 3.54s CPU 3.46s WALL ( 1851 calls) General routines calbec : 3.36s CPU 3.59s WALL ( 2379 calls) fft : 0.05s CPU 0.06s WALL ( 366 calls) ffts : 0.01s CPU 0.01s WALL ( 96 calls) fftw : 23.65s CPU 23.97s WALL ( 375748 calls) interpolate : 0.04s CPU 0.03s WALL ( 96 calls) Parallel routines fft_scatter : 9.70s CPU 9.73s WALL ( 376210 calls) PWSCF : 1m 1.02s CPU 1m 4.27s WALL This run was terminated on: 17:56:53 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=