Program PWSCF v.5.1.1 starts on 3Nov2015 at 19:51:46 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 44 27 8 1548 757 118 Max 45 28 10 1553 768 122 Sum 2131 1319 387 74415 36583 5773 bravais-lattice index = 14 lattice parameter (alat) = 9.6571 a.u. unit-cell volume = 766.6636 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.657059 celldm(2)= 1.000000 celldm(3)= 0.951021 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.445831 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.445831 0.895117 0.000000 ) a(3) = ( 0.000000 0.000000 0.951021 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.498070 -0.000000 ) b(2) = ( 0.000000 1.117172 -0.000000 ) b(3) = ( 0.000000 0.000000 1.051501 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) N 5.00 14.00670 N( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4755106 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2103002), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4206005), wk = 0.0160000 k( 4) = ( 0.0000000 0.2234344 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2234344 0.2103002), wk = 0.0320000 k( 6) = ( 0.0000000 0.2234344 0.4206005), wk = 0.0320000 k( 7) = ( 0.0000000 0.4468688 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4468688 0.2103002), wk = 0.0320000 k( 9) = ( 0.0000000 0.4468688 0.4206005), wk = 0.0320000 k( 10) = ( 0.2000000 0.0996139 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0996139 0.2103002), wk = 0.0320000 k( 12) = ( 0.2000000 0.0996139 0.4206005), wk = 0.0320000 k( 13) = ( 0.2000000 0.3230483 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3230483 0.2103002), wk = 0.0320000 k( 15) = ( 0.2000000 0.3230483 0.4206005), wk = 0.0320000 k( 16) = ( 0.2000000 0.5464827 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5464827 0.2103002), wk = 0.0320000 k( 18) = ( 0.2000000 0.5464827 0.4206005), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472549 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472549 0.2103002), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472549 0.4206005), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1238205 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1238205 0.2103002), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1238205 0.4206005), wk = 0.0320000 k( 25) = ( 0.4000000 0.1992278 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1992278 0.2103002), wk = 0.0320000 k( 27) = ( 0.4000000 0.1992278 0.4206005), wk = 0.0320000 k( 28) = ( 0.4000000 0.4226622 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4226622 0.2103002), wk = 0.0320000 k( 30) = ( 0.4000000 0.4226622 0.4206005), wk = 0.0320000 k( 31) = ( 0.4000000 0.6460967 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6460967 0.2103002), wk = 0.0320000 k( 33) = ( 0.4000000 0.6460967 0.4206005), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2476410 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2476410 0.2103002), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2476410 0.4206005), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0242066 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0242066 0.2103002), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0242066 0.4206005), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 74415 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 36583 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 198, 58) NL pseudopotentials 0.23 Mb ( 99, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1553) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 198, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99967, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 54.5 secs per-process dynamical memory: 47.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 73.3 secs total energy = -263.94629870 Ry Harris-Foulkes estimate = -264.60722054 Ry estimated scf accuracy < 1.67013708 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-03, avg # of iterations = 2.0 total cpu time spent up to now is 83.7 secs total energy = -264.04960942 Ry Harris-Foulkes estimate = -264.11577558 Ry estimated scf accuracy < 0.17559584 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.66E-04, avg # of iterations = 4.4 total cpu time spent up to now is 98.2 secs total energy = -264.07636164 Ry Harris-Foulkes estimate = -264.07891824 Ry estimated scf accuracy < 0.02092313 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-05, avg # of iterations = 2.6 total cpu time spent up to now is 108.5 secs total energy = -264.07760387 Ry Harris-Foulkes estimate = -264.07750608 Ry estimated scf accuracy < 0.00270947 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.64E-06, avg # of iterations = 4.9 total cpu time spent up to now is 121.5 secs total energy = -264.07759517 Ry Harris-Foulkes estimate = -264.07779282 Ry estimated scf accuracy < 0.00040400 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-07, avg # of iterations = 2.5 total cpu time spent up to now is 136.4 secs total energy = -264.07768540 Ry Harris-Foulkes estimate = -264.07771205 Ry estimated scf accuracy < 0.00007111 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 147.1 secs total energy = -264.07769540 Ry Harris-Foulkes estimate = -264.07769576 Ry estimated scf accuracy < 0.00000306 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 2.9 total cpu time spent up to now is 162.2 secs total energy = -264.07769625 Ry Harris-Foulkes estimate = -264.07769618 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.21E-10, avg # of iterations = 2.0 total cpu time spent up to now is 176.3 secs total energy = -264.07769634 Ry Harris-Foulkes estimate = -264.07769631 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 190.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4565 PWs) bands (ev): -24.8335 -24.8335 -24.6880 -24.6880 -23.2244 -23.2244 -23.2120 -23.2120 -15.6424 -15.6424 -13.5588 -13.5588 -9.8763 -9.8763 -7.0815 -7.0815 -6.4716 -6.4716 -6.2003 -6.2003 -6.0779 -6.0779 -5.5215 -5.5215 -4.3615 -4.3615 -4.0524 -4.0524 -3.7123 -3.7123 -3.4245 -3.4245 -3.1794 -3.1794 -2.5005 -2.5005 -2.4635 -2.4635 -2.4033 -2.4033 -0.8633 -0.8633 -0.3211 -0.3211 1.1285 1.1285 1.4258 1.4258 7.7265 7.7265 8.3611 8.3611 10.6615 10.6615 11.5170 11.5170 13.0264 13.0265 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 0.0000 0.0000 k = 0.0000 0.0000 0.2103 ( 4569 PWs) bands (ev): -24.8189 -24.8189 -24.7012 -24.7012 -23.2231 -23.2231 -23.2130 -23.2130 -15.5125 -15.5125 -13.8933 -13.8933 -9.4826 -9.4826 -7.4087 -7.4087 -6.2538 -6.2538 -6.1327 -6.1327 -6.0259 -6.0259 -5.5755 -5.5755 -4.2880 -4.2880 -4.0584 -4.0584 -3.7263 -3.7263 -3.4207 -3.4207 -3.2273 -3.2273 -2.6561 -2.6561 -2.4959 -2.4959 -2.4685 -2.4685 -0.6665 -0.6665 -0.1839 -0.1839 0.9698 0.9698 1.1511 1.1511 8.0590 8.0590 8.8108 8.8108 10.4638 10.4638 11.4039 11.4039 11.5710 11.5710 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 0.0000 0.0000 k = 0.0000 0.0000 0.4206 ( 4592 PWs) bands (ev): -24.7814 -24.7814 -24.7365 -24.7365 -23.2198 -23.2198 -23.2159 -23.2159 -15.1323 -15.1323 -14.5453 -14.5453 -8.7110 -8.7110 -7.9938 -7.9938 -6.0278 -6.0278 -6.0066 -6.0066 -5.8884 -5.8884 -5.7163 -5.7163 -4.1209 -4.1209 -4.0147 -4.0147 -3.6984 -3.6984 -3.3937 -3.3937 -3.3227 -3.3227 -3.2454 -3.2454 -2.4917 -2.4917 -2.4808 -2.4808 -0.1483 -0.1483 0.1627 0.1627 0.5273 0.5273 0.5929 0.5929 8.8820 8.8820 9.9965 9.9965 10.0570 10.0570 10.5674 10.5674 11.0691 11.0691 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 0.0000 0.0000 k = 0.0000 0.2234-0.0000 ( 4577 PWs) bands (ev): -24.8194 -24.8194 -24.6967 -24.6967 -23.2272 -23.2272 -23.2159 -23.2159 -15.6513 -15.6512 -13.5558 -13.5556 -9.8963 -9.8962 -7.0222 -7.0220 -6.4891 -6.4885 -6.2058 -6.2052 -6.0183 -6.0180 -5.5473 -5.5464 -4.3335 -4.3212 -4.0002 -3.9860 -3.7188 -3.7169 -3.4175 -3.4166 -3.2016 -3.1998 -2.6034 -2.6011 -2.4639 -2.4537 -2.4333 -2.4239 -0.9388 -0.9385 -0.2777 -0.2769 1.1487 1.1493 1.3968 1.3972 8.1316 8.1320 8.3355 8.3366 10.5591 10.5601 11.6582 11.6617 12.1652 12.1671 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 0.0000 0.0000 k = 0.0000 0.2234 0.2103 ( 4564 PWs) bands (ev): -24.8069 -24.8069 -24.7076 -24.7076 -23.2260 -23.2260 -23.2168 -23.2168 -15.5218 -15.5218 -13.8956 -13.8955 -9.4892 -9.4890 -7.3548 -7.3547 -6.2630 -6.2617 -6.1370 -6.1357 -5.9742 -5.9738 -5.5944 -5.5937 -4.3105 -4.3014 -4.0033 -3.9921 -3.7406 -3.7389 -3.4169 -3.4159 -3.2467 -3.2451 -2.6900 -2.6886 -2.5625 -2.5598 -2.4429 -2.4413 -0.7140 -0.7135 -0.1576 -0.1571 0.9811 0.9816 1.1250 1.1256 8.4390 8.4396 8.7660 8.7676 10.3815 10.3833 11.4702 11.4733 11.8011 11.8033 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 0.0000 0.0000 k = 0.0000 0.2234 0.4206 ( 4576 PWs) bands (ev): -24.7749 -24.7749 -24.7370 -24.7370 -23.2230 -23.2229 -23.2195 -23.2194 -15.1421 -15.1421 -14.5533 -14.5533 -8.6894 -8.6893 -7.9479 -7.9478 -6.0323 -6.0303 -6.0074 -6.0056 -5.8579 -5.8573 -5.7146 -5.7143 -4.2304 -4.2283 -4.0692 -4.0659 -3.6308 -3.6296 -3.3968 -3.3957 -3.3308 -3.3295 -3.1945 -3.1928 -2.5178 -2.5161 -2.4725 -2.4716 -0.1655 -0.1646 0.1629 0.1632 0.5102 0.5113 0.5903 0.5907 9.1900 9.1913 9.8163 9.8219 10.3144 10.3227 10.6378 10.6415 11.0969 11.1007 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 0.0000 0.0000 k = 0.0000 0.4469-0.0000 ( 4566 PWs) bands (ev): -24.7895 -24.7894 -24.7179 -24.7179 -23.2317 -23.2317 -23.2222 -23.2222 -15.6653 -15.6653 -13.5510 -13.5509 -9.9269 -9.9268 -6.9366 -6.9363 -6.4986 -6.4981 -6.2257 -6.2256 -5.8854 -5.8848 -5.6113 -5.6105 -4.2228 -4.2108 -4.0337 -4.0217 -3.6372 -3.6356 -3.4190 -3.4180 -3.2259 -3.2248 -2.7418 -2.7405 -2.5573 -2.5543 -2.4257 -2.4233 -1.0433 -1.0431 -0.2022 -0.2017 1.1821 1.1825 1.3513 1.3516 8.2318 8.2327 9.1134 9.1137 10.3540 10.3550 11.2116 11.2130 11.9064 11.9065 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 0.0000 0.0000 k = 0.0000 0.4469 0.2103 ( 4578 PWs) bands (ev): -24.7816 -24.7816 -24.7237 -24.7237 -23.2307 -23.2307 -23.2230 -23.2230 -15.5367 -15.5367 -13.8993 -13.8992 -9.4980 -9.4979 -7.2701 -7.2699 -6.2698 -6.2692 -6.1563 -6.1558 -5.8575 -5.8569 -5.6411 -5.6404 -4.2548 -4.2464 -4.0765 -4.0676 -3.6696 -3.6683 -3.4208 -3.4200 -3.2785 -3.2774 -2.7287 -2.7265 -2.6539 -2.6527 -2.4377 -2.4354 -0.7798 -0.7795 -0.1084 -0.1080 0.9991 0.9994 1.0841 1.0845 8.6315 8.6331 9.3791 9.3814 10.2916 10.2956 11.1286 11.1329 11.7326 11.7350 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 0.0000 0.0000 k = 0.0000 0.4469 0.4206 ( 4572 PWs) bands (ev): -24.7621 -24.7621 -24.7400 -24.7400 -23.2281 -23.2281 -23.2252 -23.2252 -15.1578 -15.1578 -14.5663 -14.5663 -8.6525 -8.6524 -7.8717 -7.8716 -6.0419 -6.0402 -6.0268 -6.0252 -5.7851 -5.7847 -5.7102 -5.7099 -4.3057 -4.3034 -4.2289 -4.2262 -3.5275 -3.5264 -3.4084 -3.4076 -3.3453 -3.3442 -3.1212 -3.1203 -2.5502 -2.5491 -2.4731 -2.4724 -0.1883 -0.1876 0.1689 0.1692 0.4829 0.4839 0.5858 0.5861 9.6036 9.6090 10.0259 10.0312 10.3639 10.3739 10.8874 10.8908 11.1400 11.1444 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 0.0000 0.0000 k = 0.2000 0.0996-0.0000 ( 4577 PWs) bands (ev): -24.8194 -24.8194 -24.6967 -24.6967 -23.2272 -23.2272 -23.2159 -23.2159 -15.6513 -15.6512 -13.5558 -13.5556 -9.8963 -9.8962 -7.0222 -7.0220 -6.4891 -6.4885 -6.2058 -6.2052 -6.0183 -6.0180 -5.5473 -5.5464 -4.3335 -4.3212 -4.0002 -3.9860 -3.7188 -3.7169 -3.4175 -3.4166 -3.2016 -3.1998 -2.6034 -2.6011 -2.4639 -2.4537 -2.4333 -2.4239 -0.9388 -0.9385 -0.2777 -0.2769 1.1487 1.1493 1.3968 1.3972 8.1316 8.1320 8.3355 8.3366 10.5591 10.5601 11.6582 11.6617 12.1652 12.1671 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 0.0000 0.0000 k = 0.2000 0.0996 0.2103 ( 4564 PWs) bands (ev): -24.8069 -24.8069 -24.7076 -24.7076 -23.2260 -23.2260 -23.2168 -23.2168 -15.5218 -15.5218 -13.8956 -13.8955 -9.4892 -9.4890 -7.3548 -7.3547 -6.2630 -6.2617 -6.1370 -6.1357 -5.9742 -5.9738 -5.5944 -5.5937 -4.3105 -4.3014 -4.0033 -3.9921 -3.7406 -3.7389 -3.4169 -3.4159 -3.2467 -3.2451 -2.6900 -2.6886 -2.5625 -2.5598 -2.4429 -2.4413 -0.7140 -0.7135 -0.1576 -0.1571 0.9811 0.9816 1.1250 1.1256 8.4390 8.4396 8.7660 8.7676 10.3815 10.3833 11.4702 11.4733 11.8011 11.8033 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 0.0000 0.0000 k = 0.2000 0.0996 0.4206 ( 4576 PWs) bands (ev): -24.7749 -24.7749 -24.7370 -24.7370 -23.2230 -23.2229 -23.2195 -23.2194 -15.1421 -15.1421 -14.5533 -14.5533 -8.6894 -8.6893 -7.9479 -7.9478 -6.0323 -6.0303 -6.0074 -6.0056 -5.8579 -5.8573 -5.7146 -5.7143 -4.2304 -4.2283 -4.0692 -4.0659 -3.6308 -3.6296 -3.3968 -3.3957 -3.3308 -3.3295 -3.1945 -3.1928 -2.5178 -2.5161 -2.4725 -2.4716 -0.1655 -0.1646 0.1629 0.1632 0.5102 0.5113 0.5903 0.5907 9.1900 9.1913 9.8163 9.8219 10.3144 10.3227 10.6378 10.6415 11.0969 11.1006 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 0.0000 0.0000 k = 0.2000 0.3230-0.0000 ( 4571 PWs) bands (ev): -24.7965 -24.7965 -24.7140 -24.7140 -23.2345 -23.2345 -23.2154 -23.2154 -15.6619 -15.6619 -13.5522 -13.5520 -9.9217 -9.9216 -6.9564 -6.9560 -6.4973 -6.4972 -6.2132 -6.2124 -5.9440 -5.9439 -5.6095 -5.6088 -4.2135 -4.1994 -4.0214 -4.0091 -3.6406 -3.6364 -3.4229 -3.4206 -3.2343 -3.2313 -2.7111 -2.7079 -2.5413 -2.5376 -2.4016 -2.4010 -1.0494 -1.0491 -0.1962 -0.1960 1.1807 1.1810 1.3490 1.3490 8.2894 8.2909 8.7568 8.7569 10.6069 10.6083 11.3748 11.3756 11.8798 11.8821 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 0.0000 0.0000 k = 0.2000 0.3230 0.2103 ( 4569 PWs) bands (ev): -24.7877 -24.7877 -24.7209 -24.7209 -23.2325 -23.2325 -23.2171 -23.2171 -15.5334 -15.5333 -13.8991 -13.8990 -9.4954 -9.4952 -7.2849 -7.2848 -6.2687 -6.2674 -6.1401 -6.1385 -5.9172 -5.9171 -5.6466 -5.6460 -4.2403 -4.2294 -4.0744 -4.0646 -3.6640 -3.6618 -3.4213 -3.4191 -3.2795 -3.2769 -2.7106 -2.7092 -2.6456 -2.6421 -2.4121 -2.4110 -0.7818 -0.7814 -0.1030 -0.1029 0.9988 0.9991 1.0820 1.0821 8.7098 8.7113 8.9952 8.9965 10.4374 10.4401 11.5700 11.5709 11.6244 11.6295 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 0.0000 0.0000 k = 0.2000 0.3230 0.4206 ( 4570 PWs) bands (ev): -24.7655 -24.7655 -24.7400 -24.7400 -23.2275 -23.2275 -23.2216 -23.2216 -15.1549 -15.1549 -14.5644 -14.5643 -8.6557 -8.6555 -7.8815 -7.8814 -6.0288 -6.0267 -6.0017 -5.9999 -5.8420 -5.8417 -5.7386 -5.7382 -4.2899 -4.2859 -4.2289 -4.2259 -3.5086 -3.5083 -3.4044 -3.4023 -3.3550 -3.3527 -3.1190 -3.1183 -2.5349 -2.5325 -2.4518 -2.4501 -0.1883 -0.1878 0.1731 0.1732 0.4820 0.4824 0.5875 0.5877 9.5938 9.5970 9.8103 9.8118 10.2583 10.2602 11.0345 11.0362 11.1770 11.1783 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 0.0000 0.0000 k = 0.2000 0.5465-0.0000 ( 4578 PWs) bands (ev): -24.7803 -24.7803 -24.7215 -24.7215 -23.2497 -23.2497 -23.2113 -23.2113 -15.6710 -15.6710 -13.5492 -13.5492 -9.9358 -9.9357 -6.8958 -6.8955 -6.4946 -6.4942 -6.1992 -6.1984 -5.8511 -5.8501 -5.6201 -5.6196 -4.2469 -4.2381 -4.0491 -4.0378 -3.6044 -3.6023 -3.5000 -3.4983 -3.1625 -3.1598 -2.8385 -2.8358 -2.5712 -2.5692 -2.3953 -2.3925 -1.0632 -1.0631 -0.2008 -0.2001 1.1942 1.1945 1.3504 1.3509 8.2135 8.2143 9.4809 9.4814 10.4492 10.4495 11.0723 11.0752 11.9196 11.9362 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 0.0000 0.0000 k = 0.2000 0.5465 0.2103 ( 4580 PWs) bands (ev): -24.7737 -24.7737 -24.7261 -24.7261 -23.2459 -23.2459 -23.2148 -23.2148 -15.5422 -15.5422 -13.8998 -13.8997 -9.5021 -9.5021 -7.2398 -7.2396 -6.2606 -6.2597 -6.1274 -6.1263 -5.8313 -5.8304 -5.6462 -5.6459 -4.2824 -4.2773 -4.0690 -4.0609 -3.6558 -3.6529 -3.4978 -3.4958 -3.2505 -3.2487 -2.7538 -2.7505 -2.7057 -2.7019 -2.4092 -2.4067 -0.7918 -0.7915 -0.1076 -0.1070 1.0084 1.0086 1.0830 1.0836 8.6165 8.6178 9.6238 9.6264 10.5503 10.5524 10.9478 10.9518 11.6577 11.6620 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 0.0000 0.0000 k = 0.2000 0.5465 0.4206 ( 4577 PWs) bands (ev): -24.7574 -24.7574 -24.7392 -24.7392 -23.2361 -23.2361 -23.2242 -23.2242 -15.1626 -15.1626 -14.5696 -14.5696 -8.6456 -8.6456 -7.8516 -7.8515 -6.0304 -6.0294 -5.9991 -5.9983 -5.7764 -5.7759 -5.7089 -5.7087 -4.3189 -4.3186 -4.2098 -4.2067 -3.5287 -3.5268 -3.4609 -3.4590 -3.3698 -3.3683 -3.1303 -3.1290 -2.5713 -2.5698 -2.4615 -2.4597 -0.1909 -0.1904 0.1697 0.1700 0.4820 0.4828 0.5894 0.5896 9.6265 9.6317 10.0143 10.0207 10.4504 10.4579 10.7480 10.7523 11.4399 11.4431 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 0.0000 0.0000 k = 0.2000-0.3473 0.0000 ( 4585 PWs) bands (ev): -24.8004 -24.8004 -24.7018 -24.7018 -23.2523 -23.2523 -23.2086 -23.2085 -15.6660 -15.6660 -13.5510 -13.5509 -9.9200 -9.9198 -6.9149 -6.9143 -6.5017 -6.5008 -6.1732 -6.1727 -5.9054 -5.9046 -5.5370 -5.5359 -4.3761 -4.3675 -4.0197 -4.0088 -3.7117 -3.7089 -3.5026 -3.5015 -3.1166 -3.1160 -2.8242 -2.8233 -2.4927 -2.4923 -2.3996 -2.3968 -0.9736 -0.9733 -0.2865 -0.2854 1.1700 1.1708 1.3973 1.3979 8.2088 8.2104 9.0107 9.0109 10.2425 10.2443 11.7320 11.7381 11.7804 11.7937 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 0.0000 0.0000 k = 0.2000-0.3473 0.2103 ( 4585 PWs) bands (ev): -24.7901 -24.7901 -24.7103 -24.7103 -23.2481 -23.2480 -23.2126 -23.2126 -15.5362 -15.5361 -13.8966 -13.8965 -9.5010 -9.5009 -7.2812 -7.2810 -6.2541 -6.2539 -6.1061 -6.1058 -5.8683 -5.8676 -5.5727 -5.5718 -4.3485 -4.3425 -4.0134 -4.0046 -3.7481 -3.7454 -3.5067 -3.5058 -3.2165 -3.2161 -2.7885 -2.7876 -2.6434 -2.6427 -2.4200 -2.4180 -0.7384 -0.7380 -0.1670 -0.1662 0.9961 0.9968 1.1248 1.1256 8.6132 8.6151 9.2998 9.3011 10.1225 10.1253 11.3321 11.3387 11.8597 11.8628 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 0.0000 0.0000 k = 0.2000-0.3473 0.4206 ( 4569 PWs) bands (ev): -24.7640 -24.7640 -24.7335 -24.7335 -23.2369 -23.2369 -23.2234 -23.2234 -15.1547 -15.1547 -14.5618 -14.5617 -8.6745 -8.6744 -7.9015 -7.9013 -6.0258 -6.0252 -5.9912 -5.9907 -5.7730 -5.7726 -5.6631 -5.6629 -4.2512 -4.2504 -4.0636 -4.0602 -3.6688 -3.6664 -3.4730 -3.4723 -3.3631 -3.3624 -3.2173 -3.2152 -2.5800 -2.5790 -2.4808 -2.4796 -0.1737 -0.1729 0.1547 0.1554 0.5092 0.5106 0.5931 0.5936 9.5707 9.5741 9.8816 9.8851 10.2593 10.2644 10.6477 10.6495 11.4108 11.4160 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 0.0000 0.0000 k = 0.2000-0.1238-0.0000 ( 4597 PWs) bands (ev): -24.8205 -24.8205 -24.6905 -24.6905 -23.2414 -23.2414 -23.2085 -23.2085 -15.6538 -15.6538 -13.5551 -13.5550 -9.8950 -9.8950 -7.0000 -6.9994 -6.4887 -6.4878 -6.1717 -6.1716 -6.0023 -6.0021 -5.5068 -5.5058 -4.3951 -4.3944 -4.0490 -4.0450 -3.7394 -3.7352 -3.4734 -3.4722 -3.1264 -3.1260 -2.6726 -2.6717 -2.4295 -2.4277 -2.4226 -2.4186 -0.8938 -0.8936 -0.3371 -0.3364 1.1419 1.1426 1.4260 1.4265 8.2302 8.2302 8.2743 8.2764 10.4658 10.4667 11.6181 11.6203 12.5024 12.5040 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 0.0000 0.0000 k = 0.2000-0.1238 0.2103 ( 4569 PWs) bands (ev): -24.8073 -24.8073 -24.7021 -24.7021 -23.2381 -23.2381 -23.2115 -23.2115 -15.5235 -15.5235 -13.8941 -13.8940 -9.4923 -9.4923 -7.3530 -7.3529 -6.2524 -6.2524 -6.1056 -6.1056 -5.9550 -5.9545 -5.5531 -5.5524 -4.3172 -4.3164 -4.0590 -4.0558 -3.7557 -3.7522 -3.4685 -3.4674 -3.1971 -3.1968 -2.7376 -2.7360 -2.5723 -2.5710 -2.4390 -2.4379 -0.6880 -0.6880 -0.1991 -0.1984 0.9788 0.9795 1.1508 1.1514 8.5446 8.5449 8.6988 8.7011 10.2954 10.2964 11.3716 11.3724 12.0602 12.4673 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 0.0000 0.0000 k = 0.2000-0.1238 0.4206 ( 4578 PWs) bands (ev): -24.7736 -24.7736 -24.7334 -24.7334 -23.2297 -23.2297 -23.2196 -23.2196 -15.1420 -15.1420 -14.5517 -14.5517 -8.7006 -8.7005 -7.9598 -7.9597 -6.0243 -6.0238 -5.9912 -5.9911 -5.8292 -5.8284 -5.6750 -5.6750 -4.1359 -4.1349 -4.0072 -4.0063 -3.7429 -3.7419 -3.4292 -3.4287 -3.3328 -3.3321 -3.2795 -3.2787 -2.5472 -2.5458 -2.4860 -2.4849 -0.1567 -0.1565 0.1499 0.1506 0.5274 0.5285 0.5929 0.5933 9.2748 9.2764 9.6605 9.6639 10.3969 10.3981 10.5974 10.5986 11.1419 11.1471 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 0.0000 0.0000 k = 0.4000 0.1992-0.0000 ( 4566 PWs) bands (ev): -24.7895 -24.7894 -24.7179 -24.7179 -23.2317 -23.2317 -23.2222 -23.2222 -15.6653 -15.6653 -13.5510 -13.5509 -9.9269 -9.9268 -6.9366 -6.9363 -6.4986 -6.4981 -6.2257 -6.2256 -5.8854 -5.8848 -5.6113 -5.6105 -4.2228 -4.2108 -4.0337 -4.0217 -3.6372 -3.6356 -3.4190 -3.4180 -3.2259 -3.2248 -2.7418 -2.7405 -2.5573 -2.5543 -2.4257 -2.4233 -1.0433 -1.0431 -0.2022 -0.2017 1.1821 1.1825 1.3513 1.3516 8.2318 8.2327 9.1134 9.1137 10.3540 10.3550 11.2116 11.2130 11.9065 11.9066 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 0.0000 0.0000 k = 0.4000 0.1992 0.2103 ( 4578 PWs) bands (ev): -24.7816 -24.7816 -24.7237 -24.7237 -23.2307 -23.2307 -23.2230 -23.2230 -15.5367 -15.5367 -13.8993 -13.8992 -9.4980 -9.4979 -7.2701 -7.2699 -6.2698 -6.2692 -6.1563 -6.1558 -5.8575 -5.8569 -5.6411 -5.6404 -4.2548 -4.2464 -4.0765 -4.0676 -3.6696 -3.6683 -3.4208 -3.4200 -3.2785 -3.2774 -2.7287 -2.7265 -2.6539 -2.6527 -2.4377 -2.4354 -0.7798 -0.7795 -0.1084 -0.1080 0.9991 0.9994 1.0841 1.0845 8.6315 8.6331 9.3791 9.3814 10.2916 10.2956 11.1286 11.1329 11.7326 11.7350 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 0.0000 0.0000 k = 0.4000 0.1992 0.4206 ( 4572 PWs) bands (ev): -24.7621 -24.7621 -24.7400 -24.7400 -23.2281 -23.2281 -23.2252 -23.2252 -15.1578 -15.1578 -14.5663 -14.5663 -8.6525 -8.6524 -7.8717 -7.8716 -6.0419 -6.0402 -6.0268 -6.0252 -5.7851 -5.7847 -5.7102 -5.7099 -4.3057 -4.3034 -4.2289 -4.2262 -3.5275 -3.5264 -3.4084 -3.4076 -3.3453 -3.3442 -3.1212 -3.1203 -2.5502 -2.5491 -2.4731 -2.4724 -0.1883 -0.1876 0.1689 0.1692 0.4829 0.4839 0.5858 0.5861 9.6036 9.6090 10.0259 10.0312 10.3639 10.3739 10.8874 10.8908 11.1400 11.1444 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 0.0000 0.0000 k = 0.4000 0.4227-0.0000 ( 4578 PWs) bands (ev): -24.7803 -24.7803 -24.7215 -24.7215 -23.2497 -23.2497 -23.2113 -23.2113 -15.6710 -15.6710 -13.5492 -13.5492 -9.9358 -9.9357 -6.8958 -6.8955 -6.4946 -6.4942 -6.1992 -6.1984 -5.8511 -5.8501 -5.6201 -5.6196 -4.2469 -4.2381 -4.0491 -4.0378 -3.6044 -3.6023 -3.5000 -3.4983 -3.1625 -3.1598 -2.8385 -2.8358 -2.5712 -2.5692 -2.3953 -2.3925 -1.0632 -1.0631 -0.2008 -0.2001 1.1942 1.1945 1.3504 1.3509 8.2135 8.2143 9.4809 9.4814 10.4492 10.4495 11.0723 11.0752 11.9196 11.9362 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 0.0000 0.0000 k = 0.4000 0.4227 0.2103 ( 4580 PWs) bands (ev): -24.7737 -24.7737 -24.7261 -24.7261 -23.2459 -23.2459 -23.2148 -23.2148 -15.5422 -15.5422 -13.8998 -13.8997 -9.5021 -9.5021 -7.2398 -7.2396 -6.2606 -6.2597 -6.1274 -6.1263 -5.8313 -5.8304 -5.6462 -5.6459 -4.2824 -4.2773 -4.0690 -4.0609 -3.6558 -3.6529 -3.4978 -3.4958 -3.2505 -3.2487 -2.7538 -2.7505 -2.7057 -2.7019 -2.4092 -2.4067 -0.7918 -0.7915 -0.1076 -0.1070 1.0084 1.0086 1.0830 1.0836 8.6165 8.6178 9.6238 9.6264 10.5503 10.5524 10.9478 10.9518 11.6577 11.6620 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 0.0000 0.0000 k = 0.4000 0.4227 0.4206 ( 4577 PWs) bands (ev): -24.7574 -24.7574 -24.7392 -24.7392 -23.2361 -23.2361 -23.2242 -23.2242 -15.1626 -15.1626 -14.5696 -14.5696 -8.6456 -8.6456 -7.8516 -7.8515 -6.0304 -6.0294 -5.9991 -5.9983 -5.7764 -5.7759 -5.7089 -5.7087 -4.3189 -4.3186 -4.2098 -4.2067 -3.5287 -3.5268 -3.4609 -3.4590 -3.3698 -3.3683 -3.1303 -3.1290 -2.5713 -2.5698 -2.4615 -2.4597 -0.1909 -0.1904 0.1697 0.1700 0.4820 0.4828 0.5894 0.5896 9.6265 9.6317 10.0143 10.0207 10.4504 10.4579 10.7480 10.7523 11.4399 11.4431 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 0.0000 0.0000 k = 0.4000 0.6461-0.0000 ( 4626 PWs) bands (ev): -24.7885 -24.7885 -24.7048 -24.7048 -23.2684 -23.2684 -23.2038 -23.2038 -15.6751 -15.6751 -13.5481 -13.5481 -9.9343 -9.9342 -6.8447 -6.8446 -6.5010 -6.5006 -6.1402 -6.1395 -5.8476 -5.8465 -5.5363 -5.5356 -4.4077 -4.4005 -4.0309 -4.0218 -3.6447 -3.6433 -3.6144 -3.6125 -3.0818 -3.0793 -2.9576 -2.9554 -2.5174 -2.5164 -2.3686 -2.3662 -1.0049 -1.0047 -0.2787 -0.2778 1.1894 1.1897 1.3950 1.3956 8.1723 8.1728 9.7708 9.7718 10.5249 10.5250 10.6280 10.6282 11.8392 11.8487 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 0.0000 0.0000 k = 0.4000 0.6461 0.2103 ( 4573 PWs) bands (ev): -24.7796 -24.7796 -24.7118 -24.7118 -23.2621 -23.2621 -23.2098 -23.2098 -15.5450 -15.5450 -13.8973 -13.8973 -9.5078 -9.5077 -7.2338 -7.2336 -6.2385 -6.2381 -6.0715 -6.0708 -5.8192 -5.8182 -5.5675 -5.5670 -4.3738 -4.3691 -4.0219 -4.0144 -3.7065 -3.7043 -3.6012 -3.5994 -3.2530 -3.2519 -2.7902 -2.7897 -2.7187 -2.7176 -2.3939 -2.3918 -0.7584 -0.7580 -0.1616 -0.1609 1.0109 1.0112 1.1222 1.1229 8.5755 8.5761 9.8066 9.8083 10.6975 10.6975 10.7223 10.7224 11.2801 11.2865 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 0.0000 0.0000 k = 0.4000 0.6461 0.4206 ( 4577 PWs) bands (ev): -24.7572 -24.7572 -24.7313 -24.7313 -23.2458 -23.2458 -23.2258 -23.2258 -15.1625 -15.1625 -14.5671 -14.5671 -8.6642 -8.6641 -7.8708 -7.8708 -6.0076 -6.0073 -5.9615 -5.9613 -5.7437 -5.7432 -5.6476 -5.6476 -4.2586 -4.2581 -4.0560 -4.0522 -3.6605 -3.6576 -3.5487 -3.5471 -3.4337 -3.4326 -3.2178 -3.2157 -2.6074 -2.6065 -2.4733 -2.4719 -0.1790 -0.1782 0.1595 0.1597 0.5053 0.5061 0.5989 0.5991 9.5670 9.5678 9.9900 9.9913 10.5094 10.5104 10.5204 10.5216 11.3932 11.3937 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 0.0000 0.0000 k = 0.4000-0.2476-0.0000 ( 4600 PWs) bands (ev): -24.7989 -24.7989 -24.6946 -24.6946 -23.2694 -23.2694 -23.2028 -23.2028 -15.6721 -15.6721 -13.5493 -13.5492 -9.9243 -9.9243 -6.8576 -6.8572 -6.5061 -6.5055 -6.1234 -6.1233 -5.8775 -5.8772 -5.4879 -5.4872 -4.4492 -4.4487 -4.0450 -4.0427 -3.7176 -3.7150 -3.5920 -3.5909 -3.0711 -3.0706 -2.9430 -2.9429 -2.4717 -2.4713 -2.3691 -2.3683 -0.9512 -0.9511 -0.3308 -0.3304 1.1740 1.1745 1.4228 1.4231 8.1732 8.1743 9.4313 9.4319 10.1928 10.1934 11.1631 11.1636 11.7335 11.7348 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 0.0000 0.0000 k = 0.4000-0.2476 0.2103 ( 4605 PWs) bands (ev): -24.7881 -24.7881 -24.7037 -24.7037 -23.2629 -23.2629 -23.2090 -23.2090 -15.5413 -15.5413 -13.8954 -13.8953 -9.5069 -9.5069 -7.2609 -7.2608 -6.2340 -6.2339 -6.0583 -6.0582 -5.8395 -5.8391 -5.5241 -5.5236 -4.3646 -4.3640 -4.0585 -4.0566 -3.7432 -3.7409 -3.5897 -3.5888 -3.2442 -3.2441 -2.8125 -2.8116 -2.6788 -2.6780 -2.3993 -2.3987 -0.7269 -0.7269 -0.1969 -0.1965 1.0027 1.0030 1.1469 1.1473 8.5793 8.5805 9.6836 9.6842 10.0864 10.0870 11.2574 11.2583 11.2942 11.2948 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 0.0000 0.0000 k = 0.4000-0.2476 0.4206 ( 4570 PWs) bands (ev): -24.7606 -24.7606 -24.7284 -24.7284 -23.2461 -23.2461 -23.2255 -23.2255 -15.1576 -15.1576 -14.5622 -14.5622 -8.6820 -8.6819 -7.9022 -7.9022 -6.0029 -6.0027 -5.9569 -5.9569 -5.7400 -5.7396 -5.6194 -5.6193 -4.1603 -4.1596 -3.9950 -3.9946 -3.7641 -3.7639 -3.5459 -3.5459 -3.4396 -3.4386 -3.2788 -3.2788 -2.6122 -2.6113 -2.4851 -2.4844 -0.1692 -0.1691 0.1508 0.1513 0.5208 0.5216 0.6004 0.6007 9.5492 9.5506 9.9808 9.9835 10.2608 10.2621 10.5430 10.5434 11.3963 11.3998 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 0.0000 0.0000 k = 0.4000-0.0242-0.0000 ( 4585 PWs) bands (ev): -24.8004 -24.8004 -24.7018 -24.7018 -23.2523 -23.2523 -23.2086 -23.2085 -15.6660 -15.6660 -13.5510 -13.5509 -9.9200 -9.9198 -6.9149 -6.9143 -6.5017 -6.5008 -6.1732 -6.1727 -5.9054 -5.9046 -5.5370 -5.5359 -4.3761 -4.3675 -4.0197 -4.0088 -3.7117 -3.7089 -3.5026 -3.5015 -3.1166 -3.1160 -2.8242 -2.8233 -2.4927 -2.4923 -2.3996 -2.3968 -0.9736 -0.9733 -0.2865 -0.2854 1.1700 1.1708 1.3973 1.3979 8.2088 8.2104 9.0107 9.0109 10.2425 10.2443 11.7320 11.7381 11.7804 11.7937 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 0.0000 0.0000 k = 0.4000-0.0242 0.2103 ( 4585 PWs) bands (ev): -24.7901 -24.7901 -24.7103 -24.7103 -23.2481 -23.2480 -23.2126 -23.2126 -15.5362 -15.5361 -13.8966 -13.8965 -9.5010 -9.5009 -7.2812 -7.2810 -6.2541 -6.2539 -6.1061 -6.1058 -5.8683 -5.8676 -5.5727 -5.5718 -4.3485 -4.3425 -4.0134 -4.0046 -3.7481 -3.7454 -3.5067 -3.5058 -3.2165 -3.2161 -2.7885 -2.7876 -2.6434 -2.6427 -2.4200 -2.4180 -0.7384 -0.7380 -0.1670 -0.1662 0.9961 0.9968 1.1248 1.1256 8.6132 8.6151 9.2998 9.3011 10.1225 10.1253 11.3321 11.3387 11.8597 11.8628 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 0.0000 0.0000 k = 0.4000-0.0242 0.4206 ( 4569 PWs) bands (ev): -24.7640 -24.7640 -24.7335 -24.7335 -23.2369 -23.2369 -23.2234 -23.2234 -15.1547 -15.1547 -14.5618 -14.5617 -8.6745 -8.6744 -7.9015 -7.9013 -6.0258 -6.0252 -5.9912 -5.9907 -5.7730 -5.7726 -5.6631 -5.6629 -4.2512 -4.2504 -4.0636 -4.0602 -3.6688 -3.6664 -3.4730 -3.4723 -3.3631 -3.3624 -3.2173 -3.2152 -2.5800 -2.5790 -2.4808 -2.4796 -0.1737 -0.1729 0.1547 0.1554 0.5092 0.5106 0.5931 0.5936 9.5707 9.5741 9.8816 9.8851 10.2593 10.2644 10.6477 10.6495 11.4108 11.4160 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 0.0000 0.0000 the Fermi energy is 3.5751 ev ! total energy = -264.07769642 Ry Harris-Foulkes estimate = -264.07769636 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -179.26171934 Ry hartree contribution = 112.19630254 Ry xc contribution = -60.06096313 Ry ewald contribution = -136.95131650 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file PNF2.save init_run : 6.24s CPU 21.12s WALL ( 1 calls) electrons : 133.81s CPU 136.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.27s CPU 4.18s WALL ( 1 calls) potinit : 0.50s CPU 1.57s WALL ( 1 calls) Called by electrons: c_bands : 113.99s CPU 114.85s WALL ( 10 calls) sum_band : 16.54s CPU 17.07s WALL ( 10 calls) v_of_rho : 0.40s CPU 1.19s WALL ( 11 calls) v_h : 0.04s CPU 0.04s WALL ( 11 calls) v_xc : 0.36s CPU 0.80s WALL ( 11 calls) newd : 2.31s CPU 2.67s WALL ( 11 calls) mix_rho : 0.67s CPU 1.34s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.32s WALL ( 819 calls) cegterg : 110.23s CPU 110.92s WALL ( 390 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.62s WALL ( 390 calls) addusdens : 0.80s CPU 0.80s WALL ( 10 calls) Called by *egterg: h_psi : 60.11s CPU 61.56s WALL ( 1580 calls) s_psi : 5.96s CPU 6.06s WALL ( 1580 calls) g_psi : 0.12s CPU 0.20s WALL ( 1151 calls) cdiaghg : 27.04s CPU 26.85s WALL ( 1541 calls) cegterg:over : 8.70s CPU 8.41s WALL ( 1151 calls) cegterg:upda : 1.49s CPU 1.87s WALL ( 1151 calls) cegterg:last : 0.76s CPU 0.90s WALL ( 390 calls) Called by h_psi: h_psi:vloc : 46.89s CPU 47.53s WALL ( 1580 calls) h_psi:vnl : 13.12s CPU 13.85s WALL ( 1580 calls) add_vuspsi : 4.27s CPU 4.82s WALL ( 1580 calls) General routines calbec : 12.02s CPU 12.09s WALL ( 1970 calls) fft : 0.70s CPU 1.52s WALL ( 325 calls) ffts : 0.05s CPU 0.05s WALL ( 84 calls) fftw : 53.24s CPU 53.77s WALL ( 289280 calls) interpolate : 0.13s CPU 0.15s WALL ( 84 calls) Parallel routines fft_scatter : 36.57s CPU 36.32s WALL ( 289689 calls) PWSCF : 2m40.92s CPU 3m43.22s WALL This run was terminated on: 19:55:28 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=