Program PWSCF v.5.1.1 starts on 5Jun2015 at 7:39:27 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 B.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 29 16 4 939 365 59 Max 30 17 5 945 382 65 Sum 1435 775 229 45283 18047 3021 bravais-lattice index = 14 lattice parameter (alat) = 9.2597 a.u. unit-cell volume = 457.5464 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 9.259657 celldm(2)= 0.646939 celldm(3)= 0.908670 celldm(4)= 0.197267 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.646939 0.000000 ) a(3) = ( 0.000000 0.179251 0.890814 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.545741 -0.311036 ) b(3) = ( 0.000000 0.000000 1.122568 ) PseudoPot. # 1 for B read from file: /home/autes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential B 3.00 10.81100 B( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.2338440 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4454072 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2338440 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4454072 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 78 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1870947), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.3741894), wk = 0.0083333 k( 4) = ( 0.0000000 0.0000000 -0.5612841), wk = 0.0041667 k( 5) = ( 0.0000000 0.1932177 -0.0388795), wk = 0.0083333 k( 6) = ( 0.0000000 0.1932177 0.1482152), wk = 0.0083333 k( 7) = ( 0.0000000 0.1932177 0.3353099), wk = 0.0083333 k( 8) = ( 0.0000000 0.1932177 -0.6001636), wk = 0.0083333 k( 9) = ( 0.0000000 0.1932177 -0.4130689), wk = 0.0083333 k( 10) = ( 0.0000000 0.1932177 -0.2259742), wk = 0.0083333 k( 11) = ( 0.0000000 0.3864353 -0.0777590), wk = 0.0083333 k( 12) = ( 0.0000000 0.3864353 0.1093357), wk = 0.0083333 k( 13) = ( 0.0000000 0.3864353 0.2964304), wk = 0.0083333 k( 14) = ( 0.0000000 0.3864353 -0.6390431), wk = 0.0083333 k( 15) = ( 0.0000000 0.3864353 -0.4519484), wk = 0.0083333 k( 16) = ( 0.0000000 0.3864353 -0.2648537), wk = 0.0083333 k( 17) = ( 0.0000000 0.5796530 -0.1166385), wk = 0.0083333 k( 18) = ( 0.0000000 0.5796530 0.0704562), wk = 0.0083333 k( 19) = ( 0.0000000 0.5796530 0.2575509), wk = 0.0083333 k( 20) = ( 0.0000000 0.5796530 -0.6779226), wk = 0.0083333 k( 21) = ( 0.0000000 0.5796530 -0.4908279), wk = 0.0083333 k( 22) = ( 0.0000000 0.5796530 -0.3037332), wk = 0.0083333 k( 23) = ( 0.0000000 -0.7728707 0.1555180), wk = 0.0041667 k( 24) = ( 0.0000000 -0.7728707 0.3426127), wk = 0.0083333 k( 25) = ( 0.0000000 -0.7728707 0.5297074), wk = 0.0083333 k( 26) = ( 0.0000000 -0.7728707 -0.4057662), wk = 0.0041667 k( 27) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0083333 k( 28) = ( 0.2000000 -0.0000000 0.1870947), wk = 0.0166667 k( 29) = ( 0.2000000 -0.0000000 0.3741894), wk = 0.0166667 k( 30) = ( 0.2000000 -0.0000000 -0.5612841), wk = 0.0083333 k( 31) = ( 0.2000000 0.1932177 -0.0388795), wk = 0.0166667 k( 32) = ( 0.2000000 0.1932177 0.1482152), wk = 0.0166667 k( 33) = ( 0.2000000 0.1932177 0.3353099), wk = 0.0166667 k( 34) = ( 0.2000000 0.1932177 -0.6001636), wk = 0.0166667 k( 35) = ( 0.2000000 0.1932177 -0.4130689), wk = 0.0166667 k( 36) = ( 0.2000000 0.1932177 -0.2259742), wk = 0.0166667 k( 37) = ( 0.2000000 0.3864353 -0.0777590), wk = 0.0166667 k( 38) = ( 0.2000000 0.3864353 0.1093357), wk = 0.0166667 k( 39) = ( 0.2000000 0.3864353 0.2964304), wk = 0.0166667 k( 40) = ( 0.2000000 0.3864353 -0.6390431), wk = 0.0166667 k( 41) = ( 0.2000000 0.3864353 -0.4519484), wk = 0.0166667 k( 42) = ( 0.2000000 0.3864353 -0.2648537), wk = 0.0166667 k( 43) = ( 0.2000000 0.5796530 -0.1166385), wk = 0.0166667 k( 44) = ( 0.2000000 0.5796530 0.0704562), wk = 0.0166667 k( 45) = ( 0.2000000 0.5796530 0.2575509), wk = 0.0166667 k( 46) = ( 0.2000000 0.5796530 -0.6779226), wk = 0.0166667 k( 47) = ( 0.2000000 0.5796530 -0.4908279), wk = 0.0166667 k( 48) = ( 0.2000000 0.5796530 -0.3037332), wk = 0.0166667 k( 49) = ( 0.2000000 -0.7728707 0.1555180), wk = 0.0083333 k( 50) = ( 0.2000000 -0.7728707 0.3426127), wk = 0.0166667 k( 51) = ( 0.2000000 -0.7728707 0.5297074), wk = 0.0166667 k( 52) = ( 0.2000000 -0.7728707 -0.4057662), wk = 0.0083333 k( 53) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0083333 k( 54) = ( 0.4000000 -0.0000000 0.1870947), wk = 0.0166667 k( 55) = ( 0.4000000 -0.0000000 0.3741894), wk = 0.0166667 k( 56) = ( 0.4000000 -0.0000000 -0.5612841), wk = 0.0083333 k( 57) = ( 0.4000000 0.1932177 -0.0388795), wk = 0.0166667 k( 58) = ( 0.4000000 0.1932177 0.1482152), wk = 0.0166667 k( 59) = ( 0.4000000 0.1932177 0.3353099), wk = 0.0166667 k( 60) = ( 0.4000000 0.1932177 -0.6001636), wk = 0.0166667 k( 61) = ( 0.4000000 0.1932177 -0.4130689), wk = 0.0166667 k( 62) = ( 0.4000000 0.1932177 -0.2259742), wk = 0.0166667 k( 63) = ( 0.4000000 0.3864353 -0.0777590), wk = 0.0166667 k( 64) = ( 0.4000000 0.3864353 0.1093357), wk = 0.0166667 k( 65) = ( 0.4000000 0.3864353 0.2964304), wk = 0.0166667 k( 66) = ( 0.4000000 0.3864353 -0.6390431), wk = 0.0166667 k( 67) = ( 0.4000000 0.3864353 -0.4519484), wk = 0.0166667 k( 68) = ( 0.4000000 0.3864353 -0.2648537), wk = 0.0166667 k( 69) = ( 0.4000000 0.5796530 -0.1166385), wk = 0.0166667 k( 70) = ( 0.4000000 0.5796530 0.0704562), wk = 0.0166667 k( 71) = ( 0.4000000 0.5796530 0.2575509), wk = 0.0166667 k( 72) = ( 0.4000000 0.5796530 -0.6779226), wk = 0.0166667 k( 73) = ( 0.4000000 0.5796530 -0.4908279), wk = 0.0166667 k( 74) = ( 0.4000000 0.5796530 -0.3037332), wk = 0.0166667 k( 75) = ( 0.4000000 -0.7728707 0.1555180), wk = 0.0083333 k( 76) = ( 0.4000000 -0.7728707 0.3426127), wk = 0.0166667 k( 77) = ( 0.4000000 -0.7728707 0.5297074), wk = 0.0166667 k( 78) = ( 0.4000000 -0.7728707 -0.4057662), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0083333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0041667 k( 5) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0083333 k( 6) = ( 0.0000000 0.1250000 0.1666667), wk = 0.0083333 k( 7) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0083333 k( 8) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0083333 k( 9) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0083333 k( 10) = ( 0.0000000 0.1250000 -0.1666667), wk = 0.0083333 k( 11) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0083333 k( 12) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0083333 k( 13) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0083333 k( 14) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0083333 k( 15) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0083333 k( 16) = ( 0.0000000 0.2500000 -0.1666667), wk = 0.0083333 k( 17) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0083333 k( 18) = ( 0.0000000 0.3750000 0.1666667), wk = 0.0083333 k( 19) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0083333 k( 20) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0083333 k( 21) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0083333 k( 22) = ( 0.0000000 0.3750000 -0.1666667), wk = 0.0083333 k( 23) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0041667 k( 24) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0083333 k( 25) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0083333 k( 26) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0041667 k( 27) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0083333 k( 28) = ( 0.2000000 0.0000000 0.1666667), wk = 0.0166667 k( 29) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0166667 k( 30) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( 0.2000000 0.1250000 0.0000000), wk = 0.0166667 k( 32) = ( 0.2000000 0.1250000 0.1666667), wk = 0.0166667 k( 33) = ( 0.2000000 0.1250000 0.3333333), wk = 0.0166667 k( 34) = ( 0.2000000 0.1250000 -0.5000000), wk = 0.0166667 k( 35) = ( 0.2000000 0.1250000 -0.3333333), wk = 0.0166667 k( 36) = ( 0.2000000 0.1250000 -0.1666667), wk = 0.0166667 k( 37) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0166667 k( 38) = ( 0.2000000 0.2500000 0.1666667), wk = 0.0166667 k( 39) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0166667 k( 40) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0166667 k( 41) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0166667 k( 42) = ( 0.2000000 0.2500000 -0.1666667), wk = 0.0166667 k( 43) = ( 0.2000000 0.3750000 0.0000000), wk = 0.0166667 k( 44) = ( 0.2000000 0.3750000 0.1666667), wk = 0.0166667 k( 45) = ( 0.2000000 0.3750000 0.3333333), wk = 0.0166667 k( 46) = ( 0.2000000 0.3750000 -0.5000000), wk = 0.0166667 k( 47) = ( 0.2000000 0.3750000 -0.3333333), wk = 0.0166667 k( 48) = ( 0.2000000 0.3750000 -0.1666667), wk = 0.0166667 k( 49) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0083333 k( 50) = ( 0.2000000 -0.5000000 0.1666667), wk = 0.0166667 k( 51) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0166667 k( 52) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0083333 k( 53) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0083333 k( 54) = ( 0.4000000 0.0000000 0.1666667), wk = 0.0166667 k( 55) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0166667 k( 56) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0083333 k( 57) = ( 0.4000000 0.1250000 -0.0000000), wk = 0.0166667 k( 58) = ( 0.4000000 0.1250000 0.1666667), wk = 0.0166667 k( 59) = ( 0.4000000 0.1250000 0.3333333), wk = 0.0166667 k( 60) = ( 0.4000000 0.1250000 -0.5000000), wk = 0.0166667 k( 61) = ( 0.4000000 0.1250000 -0.3333333), wk = 0.0166667 k( 62) = ( 0.4000000 0.1250000 -0.1666667), wk = 0.0166667 k( 63) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0166667 k( 64) = ( 0.4000000 0.2500000 0.1666667), wk = 0.0166667 k( 65) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0166667 k( 66) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0166667 k( 67) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0166667 k( 68) = ( 0.4000000 0.2500000 -0.1666667), wk = 0.0166667 k( 69) = ( 0.4000000 0.3750000 0.0000000), wk = 0.0166667 k( 70) = ( 0.4000000 0.3750000 0.1666667), wk = 0.0166667 k( 71) = ( 0.4000000 0.3750000 0.3333333), wk = 0.0166667 k( 72) = ( 0.4000000 0.3750000 -0.5000000), wk = 0.0166667 k( 73) = ( 0.4000000 0.3750000 -0.3333333), wk = 0.0166667 k( 74) = ( 0.4000000 0.3750000 -0.1666667), wk = 0.0166667 k( 75) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0083333 k( 76) = ( 0.4000000 -0.5000000 0.1666667), wk = 0.0166667 k( 77) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0166667 k( 78) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0083333 Dense grid: 45283 G-vectors FFT dimensions: ( 54, 36, 50) Smooth grid: 18047 G-vectors FFT dimensions: ( 40, 25, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 102, 40) NL pseudopotentials 0.09 Mb ( 51, 112) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 943) G-vector shells 0.01 Mb ( 920) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.25 Mb ( 102, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.14 Mb ( 112, 2, 40) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 31.99884, renormalised to 32.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 42.0 secs per-process dynamical memory: 23.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 53.8 secs total energy = -107.52422291 Ry Harris-Foulkes estimate = -108.11573410 Ry estimated scf accuracy < 1.59431567 Ry iteration # 2 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.98E-03, avg # of iterations = 1.5 total cpu time spent up to now is 61.0 secs total energy = -107.59341122 Ry Harris-Foulkes estimate = -107.66865503 Ry estimated scf accuracy < 0.21761275 Ry iteration # 3 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.80E-04, avg # of iterations = 3.3 total cpu time spent up to now is 70.9 secs total energy = -107.60673917 Ry Harris-Foulkes estimate = -107.62734948 Ry estimated scf accuracy < 0.04965304 Ry iteration # 4 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.55E-04, avg # of iterations = 2.9 total cpu time spent up to now is 81.1 secs total energy = -107.61444652 Ry Harris-Foulkes estimate = -107.62336704 Ry estimated scf accuracy < 0.02482607 Ry iteration # 5 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 1.2 negative rho (up, down): 5.189E-05 0.000E+00 total cpu time spent up to now is 87.4 secs total energy = -107.61475593 Ry Harris-Foulkes estimate = -107.61638250 Ry estimated scf accuracy < 0.00386135 Ry iteration # 6 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 3.1 negative rho (up, down): 8.333E-05 0.000E+00 total cpu time spent up to now is 97.2 secs total energy = -107.61546450 Ry Harris-Foulkes estimate = -107.61547935 Ry estimated scf accuracy < 0.00008634 Ry iteration # 7 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 2.5 negative rho (up, down): 1.275E-04 0.000E+00 total cpu time spent up to now is 104.6 secs total energy = -107.61547795 Ry Harris-Foulkes estimate = -107.61547115 Ry estimated scf accuracy < 0.00001068 Ry iteration # 8 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-08, avg # of iterations = 2.1 negative rho (up, down): 1.242E-04 0.000E+00 total cpu time spent up to now is 113.3 secs total energy = -107.61548560 Ry Harris-Foulkes estimate = -107.61548043 Ry estimated scf accuracy < 0.00000137 Ry iteration # 9 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 2.0 negative rho (up, down): 1.214E-04 0.000E+00 total cpu time spent up to now is 121.0 secs total energy = -107.61548843 Ry Harris-Foulkes estimate = -107.61548575 Ry estimated scf accuracy < 0.00000037 Ry iteration # 10 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 1.2 negative rho (up, down): 1.192E-04 0.000E+00 total cpu time spent up to now is 127.5 secs total energy = -107.61548979 Ry Harris-Foulkes estimate = -107.61548845 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 44.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-10, avg # of iterations = 2.0 negative rho (up, down): 1.136E-04 0.000E+00 total cpu time spent up to now is 135.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2249 PWs) bands (ev): -12.6803 -12.6803 -10.9895 -10.9895 -9.1340 -9.1340 -8.8566 -8.8566 -3.0846 -3.0846 -3.0305 -3.0305 -1.2409 -1.2409 -1.0217 -1.0217 -0.8073 -0.8073 2.5155 2.5155 3.5735 3.5735 3.5866 3.5866 3.7957 3.7957 4.1633 4.1633 4.3202 4.3202 5.8437 5.8437 9.3833 9.3833 11.6047 11.6047 11.7340 11.7340 11.9807 11.9807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1871 ( 2258 PWs) bands (ev): -12.5861 -12.5861 -11.1266 -11.1266 -9.0997 -9.0997 -8.8633 -8.8633 -3.3104 -3.3104 -3.2690 -3.2690 -1.0384 -1.0384 -0.6843 -0.6843 -0.3453 -0.3453 2.4898 2.4898 3.1984 3.1984 3.3548 3.3548 3.4083 3.4083 3.9762 3.9762 4.8015 4.8015 5.8206 5.8206 9.4030 9.4030 11.6460 11.6460 12.0710 12.0710 12.1550 12.1550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3742 ( 2253 PWs) bands (ev): -12.3175 -12.3175 -11.4807 -11.4807 -9.0169 -9.0169 -8.8838 -8.8838 -3.6608 -3.6608 -3.6459 -3.6459 -0.3619 -0.3619 -0.0401 -0.0401 0.4615 0.4615 2.1203 2.1203 2.6442 2.6442 2.9286 2.9286 3.0014 3.0014 3.4465 3.4465 5.3271 5.3271 5.7531 5.7531 9.7025 9.7025 11.0843 11.0843 12.9700 12.9700 13.1166 13.1166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5613 ( 2268 PWs) bands (ev): -11.9204 -11.9204 -11.9204 -11.9204 -8.9332 -8.9332 -8.9332 -8.9332 -3.8063 -3.8063 -3.8063 -3.8063 0.2694 0.2694 0.2694 0.2694 1.1819 1.1819 1.1819 1.1819 2.6943 2.6943 2.6943 2.6943 2.9185 2.9185 2.9185 2.9185 5.6182 5.6182 5.6182 5.6182 10.3578 10.3578 10.3578 10.3578 13.7122 13.7122 13.7122 13.7122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.0389 ( 2254 PWs) bands (ev): -12.5789 -12.5789 -10.9879 -10.9879 -9.0801 -9.0801 -8.8364 -8.8364 -3.1707 -3.1707 -3.0997 -3.0997 -1.1199 -1.1199 -0.8503 -0.8503 -0.6202 -0.6202 2.1509 2.1509 2.5725 2.5725 3.3303 3.3303 3.4749 3.4749 4.0265 4.0265 4.9946 4.9946 5.6425 5.6425 9.2445 9.2445 11.4947 11.4947 12.3461 12.3461 12.3591 12.3591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932 0.1482 ( 2253 PWs) bands (ev): -12.5535 -12.5535 -10.9967 -10.9967 -9.0451 -9.0451 -8.8927 -8.8927 -3.1271 -3.1271 -3.0865 -3.0865 -1.2327 -1.2327 -0.9834 -0.9834 -0.7048 -0.7048 1.6588 1.6588 3.5311 3.5311 3.5508 3.5508 3.5634 3.5634 4.1630 4.1630 4.6396 4.6396 5.3407 5.3407 9.5874 9.5874 11.8247 11.8247 11.9399 11.9399 12.8154 12.8154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932 0.3353 ( 2261 PWs) bands (ev): -12.3538 -12.3538 -11.2637 -11.2637 -8.9582 -8.9582 -8.9304 -8.9304 -3.4444 -3.4444 -3.4426 -3.4426 -0.8625 -0.8625 -0.5139 -0.5139 -0.0703 -0.0703 1.2786 1.2786 2.9974 2.9974 3.2663 3.2663 3.8815 3.8815 4.1534 4.1534 4.6117 4.6117 5.0963 5.0963 9.9584 9.9584 11.7487 11.7487 12.4262 12.4262 13.6868 13.6868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.6002 ( 2263 PWs) bands (ev): -12.0157 -12.0157 -11.6818 -11.6818 -8.9560 -8.9560 -8.8613 -8.8613 -3.7379 -3.7379 -3.7054 -3.7054 -0.1011 -0.1011 0.0780 0.0780 0.6879 0.6879 1.0446 1.0446 2.1077 2.1077 2.8675 2.8675 3.2804 3.2804 3.6605 3.6605 4.9819 4.9819 5.4485 5.4485 10.1745 10.1745 11.1649 11.1649 13.5777 13.5777 14.0955 14.0955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.4131 ( 2281 PWs) bands (ev): -12.1037 -12.1037 -11.6061 -11.6061 -9.0005 -9.0005 -8.8018 -8.8018 -3.7541 -3.7541 -3.7037 -3.7037 0.1059 0.1059 0.2888 0.2888 0.7644 0.7644 1.4473 1.4473 1.5928 1.5928 2.8643 2.8643 2.9537 2.9537 3.1786 3.1786 5.0037 5.0037 5.8562 5.8562 10.2691 10.2691 10.5187 10.5187 13.0050 13.0050 14.1500 14.1500 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1932-0.2260 ( 2267 PWs) bands (ev): -12.4220 -12.4220 -11.2240 -11.2240 -9.0555 -9.0555 -8.7972 -8.7972 -3.5055 -3.5055 -3.4376 -3.4376 -0.6111 -0.6111 -0.2281 -0.2281 0.1377 0.1377 1.8488 1.8488 2.4778 2.4778 2.6861 2.6861 3.1022 3.1022 3.5403 3.5403 5.0782 5.0782 5.8653 5.8653 9.4880 9.4880 11.0012 11.0012 12.4259 12.4259 13.2272 13.2272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-0.0778 ( 2266 PWs) bands (ev): -12.2951 -12.2951 -11.0194 -11.0194 -8.9448 -8.9448 -8.7859 -8.7859 -3.3560 -3.3560 -3.2641 -3.2641 -0.7781 -0.7781 -0.4308 -0.4308 -0.1405 -0.1405 1.3092 1.3092 1.3422 1.3422 2.7288 2.7288 3.1989 3.1989 3.6222 3.6222 4.8805 4.8805 5.1820 5.1820 9.3418 9.3418 10.5863 10.5863 13.5753 13.5753 13.6174 13.6174 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864 0.1093 ( 2247 PWs) bands (ev): -12.3463 -12.3463 -10.8885 -10.8885 -8.9069 -8.9069 -8.8968 -8.8968 -3.1056 -3.1056 -3.0503 -3.0503 -1.1467 -1.1467 -0.9565 -0.9565 -0.7864 -0.7864 0.6133 0.6133 2.4288 2.4288 3.4095 3.4095 3.5100 3.5100 4.0702 4.0702 4.6479 4.6479 5.0469 5.0469 9.3167 9.3167 11.3537 11.3537 12.7837 12.7837 14.0625 14.0625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864 0.2964 ( 2250 PWs) bands (ev): -12.2365 -12.2365 -11.0020 -11.0020 -8.9672 -8.9672 -8.8313 -8.8313 -3.1912 -3.1912 -3.1867 -3.1867 -1.1665 -1.1665 -0.9135 -0.9135 -0.6108 -0.6108 0.0877 0.0877 3.3979 3.3979 3.4203 3.4203 3.6467 3.6467 4.1173 4.1173 4.2259 4.2259 4.8018 4.8018 9.9465 9.9465 11.9589 11.9589 12.3480 12.3480 14.7329 14.7329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-0.6390 ( 2256 PWs) bands (ev): -11.9923 -11.9923 -11.3318 -11.3318 -8.9687 -8.9687 -8.7456 -8.7456 -3.5254 -3.5254 -3.4661 -3.4661 -0.6775 -0.6775 -0.4670 -0.4670 -0.0810 -0.0810 0.0642 0.0642 2.7103 2.7103 3.0970 3.0970 3.6746 3.6746 3.8059 3.8059 4.0680 4.0680 5.0639 5.0639 10.2082 10.2082 11.8489 11.8489 12.9493 12.9493 14.3430 14.3430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-0.4519 ( 2268 PWs) bands (ev): -11.7353 -11.7353 -11.6613 -11.6613 -8.9522 -8.9522 -8.6938 -8.6938 -3.7041 -3.7041 -3.6138 -3.6138 -0.1517 -0.1517 0.0831 0.0831 0.1899 0.1899 0.7740 0.7740 1.6999 1.6999 2.7278 2.7278 3.0900 3.0900 3.1321 3.1321 4.1102 4.1102 5.5976 5.5976 10.0345 10.0345 11.0564 11.0564 13.5470 13.5470 14.7850 14.7850 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3864-0.2649 ( 2269 PWs) bands (ev): -12.0814 -12.0814 -11.3096 -11.3096 -8.9501 -8.9501 -8.7068 -8.7068 -3.6259 -3.6259 -3.5262 -3.5262 -0.1075 -0.1075 0.1886 0.1886 0.3467 0.3467 0.8505 0.8505 1.5554 1.5554 2.3362 2.3362 2.8656 2.8656 2.9965 2.9965 4.4410 4.4410 5.5957 5.5957 10.0685 10.0685 10.0968 10.0968 13.4555 13.4555 14.4224 14.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797-0.1166 ( 2262 PWs) bands (ev): -11.8921 -11.8921 -11.1665 -11.1665 -8.7998 -8.7998 -8.7325 -8.7325 -3.5150 -3.5150 -3.4435 -3.4435 -0.3426 -0.3426 0.0167 0.0167 0.4400 0.4400 0.5932 0.5932 0.6452 0.6452 1.9661 1.9661 2.8659 2.8659 3.0941 3.0941 4.5124 4.5124 4.7145 4.7145 9.3500 9.3500 9.8062 9.8062 14.5964 14.5964 14.6605 14.6605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797 0.0705 ( 2254 PWs) bands (ev): -12.0285 -12.0285 -10.9257 -10.9257 -8.8772 -8.8772 -8.7468 -8.7468 -3.2651 -3.2651 -3.2288 -3.2288 -0.9023 -0.9023 -0.6092 -0.6092 -0.4030 -0.4030 -0.2146 -0.2146 1.7547 1.7547 2.8957 2.8957 3.2460 3.2460 3.6774 3.6774 4.1004 4.1004 5.0108 5.0108 9.0034 9.0034 10.7709 10.7709 13.5856 13.5856 14.7748 14.7748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797 0.2576 ( 2246 PWs) bands (ev): -12.0326 -12.0326 -10.8332 -10.8332 -9.0009 -9.0009 -8.6889 -8.6889 -3.0972 -3.0972 -3.0787 -3.0787 -1.1096 -1.1096 -1.0767 -1.0767 -0.9414 -0.9414 -0.7352 -0.7352 2.8865 2.8865 3.3584 3.3584 3.5291 3.5291 3.5439 3.5439 4.1655 4.1655 4.9516 4.9516 9.5673 9.5673 11.7284 11.7284 12.6139 12.6139 15.1598 15.1599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797-0.6779 ( 2245 PWs) bands (ev): -11.9191 -11.9191 -10.9780 -10.9780 -9.0141 -9.0141 -8.6344 -8.6344 -3.2632 -3.2632 -3.1875 -3.1875 -1.1985 -1.1985 -1.0614 -1.0614 -0.6824 -0.6824 -0.5933 -0.5933 3.1784 3.1784 3.2276 3.2276 3.2984 3.2984 3.5707 3.5707 4.0786 4.0786 4.9015 4.9015 10.0834 10.0834 12.0027 12.0027 12.3671 12.3671 14.7448 14.7448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797-0.4908 ( 2253 PWs) bands (ev): -11.7144 -11.7144 -11.2935 -11.2935 -8.9403 -8.9403 -8.6086 -8.6086 -3.5229 -3.5229 -3.4207 -3.4207 -0.9975 -0.9975 -0.5262 -0.5262 -0.1894 -0.1894 0.1218 0.1218 2.4042 2.4042 2.7562 2.7562 3.0037 3.0037 3.3533 3.3533 3.5728 3.5728 5.2816 5.2816 9.6045 9.6045 11.3587 11.3587 13.2965 13.2965 15.0882 15.0882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5797-0.3037 ( 2250 PWs) bands (ev): -11.6321 -11.6321 -11.4504 -11.4504 -8.8598 -8.8598 -8.6373 -8.6373 -3.6247 -3.6247 -3.5285 -3.5285 -0.4520 -0.4520 0.1456 0.1456 0.1952 0.1952 0.7798 0.7798 1.3643 1.3643 1.8802 1.8802 2.6815 2.6815 2.9392 2.9392 3.8367 3.8367 5.2550 5.2550 9.3321 9.3321 10.3046 10.3046 14.1706 14.1706 15.3893 15.3894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7729 0.1555 ( 2234 PWs) bands (ev): -11.4763 -11.4763 -11.4763 -11.4763 -8.7226 -8.7226 -8.7226 -8.7226 -3.5501 -3.5501 -3.5501 -3.5501 -0.0324 -0.0324 -0.0324 -0.0324 0.4271 0.4271 0.4271 0.4271 1.2059 1.2059 1.2059 1.2059 2.7543 2.7543 2.7543 2.7543 4.4415 4.4415 4.4415 4.4415 9.4058 9.4058 9.4058 9.4058 15.1294 15.1294 15.1294 15.1294 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7729 0.3426 ( 2245 PWs) bands (ev): -11.6985 -11.6985 -11.1965 -11.1965 -8.8440 -8.8440 -8.6433 -8.6433 -3.4744 -3.4744 -3.4398 -3.4398 -0.6547 -0.6547 -0.4440 -0.4440 -0.0829 -0.0829 0.2178 0.2178 1.6095 1.6095 2.1426 2.1426 2.8691 2.8691 3.2855 3.2855 3.7289 3.7289 5.0338 5.0338 8.9524 8.9524 10.4245 10.4245 14.0893 14.0893 15.1214 15.1214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7729 0.5297 ( 2248 PWs) bands (ev): -11.8354 -11.8354 -10.9326 -10.9326 -8.9826 -8.9826 -8.6012 -8.6012 -3.2659 -3.2659 -3.2021 -3.2021 -1.2646 -1.2646 -0.9739 -0.9739 -0.6359 -0.6359 -0.5507 -0.5507 2.6438 2.6438 3.0624 3.0624 3.1415 3.1415 3.3181 3.3181 3.9577 3.9577 5.0566 5.0566 9.4097 9.4097 11.4912 11.4912 12.9085 12.9085 15.0782 15.0787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7729-0.4058 ( 2236 PWs) bands (ev): -11.8811 -11.8811 -10.8157 -10.8157 -9.0518 -9.0518 -8.5881 -8.5881 -3.1331 -3.1331 -3.0517 -3.0517 -1.5062 -1.5062 -1.0579 -1.0579 -1.0175 -1.0175 -0.8860 -0.8860 2.9514 2.9514 3.1217 3.1217 3.4606 3.4606 3.6040 3.6040 4.1873 4.1873 4.8421 4.8421 9.9992 9.9992 11.9937 11.9937 12.1807 12.1807 14.7111 14.7112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 2253 PWs) bands (ev): -12.5620 -12.5620 -11.2295 -11.2295 -9.0332 -9.0332 -8.8415 -8.8415 -3.3101 -3.3101 -3.2928 -3.2928 -0.9956 -0.9956 -0.4113 -0.4113 -0.3655 -0.3655 2.6388 2.6388 2.9898 2.9898 3.3102 3.3102 3.8194 3.8194 3.9734 3.9734 4.1003 4.1003 5.6512 5.6512 9.2997 9.2997 11.2062 11.2062 12.0468 12.0468 12.7198 12.7198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1871 ( 2257 PWs) bands (ev): -12.4737 -12.4737 -11.3001 -11.3001 -9.1202 -9.1202 -8.8323 -8.8323 -3.6203 -3.6203 -3.0422 -3.0422 -1.0432 -1.0432 -0.3890 -0.3890 0.2803 0.2803 2.4788 2.4788 2.7679 2.7679 3.0960 3.0960 3.4255 3.4255 3.7837 3.7837 4.6108 4.6108 5.6111 5.6111 9.4274 9.4274 11.5920 11.5920 12.2976 12.2976 12.4763 12.4763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.3742 ( 2261 PWs) bands (ev): -12.2260 -12.2260 -11.5279 -11.5279 -9.1729 -9.1729 -8.9189 -8.9189 -3.7187 -3.7187 -3.2096 -3.2096 -0.6082 -0.6082 0.1425 0.1425 0.9537 0.9537 1.7745 1.7745 2.6403 2.6403 2.7180 2.7180 3.0176 3.0176 3.3779 3.3779 5.0545 5.0545 5.4987 5.4987 9.9440 9.9440 11.6139 11.6139 12.7477 12.7477 13.0744 13.0744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.5613 ( 2266 PWs) bands (ev): -11.8759 -11.8759 -11.8759 -11.8759 -9.0767 -9.0767 -9.0767 -9.0767 -3.5447 -3.5447 -3.5446 -3.5446 0.1719 0.1719 0.1719 0.1719 1.2248 1.2248 1.2249 1.2249 2.7045 2.7045 2.7071 2.7071 2.8517 2.8517 2.8543 2.8543 5.3253 5.3253 5.3257 5.3257 10.7890 10.7890 10.7892 10.7892 13.5966 13.5966 13.5976 13.5976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932-0.0389 ( 2249 PWs) bands (ev): -12.4637 -12.4637 -11.2003 -11.2003 -9.0301 -9.0301 -8.8109 -8.8109 -3.4772 -3.4772 -3.1053 -3.1053 -0.9620 -0.9620 -0.5222 -0.5222 0.0152 0.0152 2.2524 2.2524 2.6363 2.6363 2.8293 2.8293 3.1568 3.1568 3.7791 3.7791 4.7524 4.7524 5.3893 5.3893 9.3942 9.3942 11.7390 11.7390 12.3732 12.3732 12.6123 12.6123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932 0.1482 ( 2254 PWs) bands (ev): -12.4398 -12.4398 -11.2016 -11.2016 -9.0100 -9.0100 -8.8553 -8.8553 -3.4545 -3.4545 -3.1690 -3.1690 -1.0327 -1.0327 -0.4572 -0.4572 -0.2042 -0.2042 1.7899 1.7899 2.9767 2.9767 3.2819 3.2819 3.4666 3.4666 3.8425 3.8425 4.4223 4.4223 5.4235 5.4235 9.4397 9.4397 11.4719 11.4719 12.5936 12.5936 13.0403 13.0403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932 0.3353 ( 2265 PWs) bands (ev): -12.2544 -12.2544 -11.3581 -11.3581 -9.1163 -9.1163 -8.8706 -8.8706 -3.7027 -3.7027 -3.0611 -3.0611 -1.0220 -1.0220 -0.2057 -0.2057 0.5115 0.5115 1.4058 1.4058 2.4912 2.4912 2.9899 2.9899 3.5709 3.5709 3.7802 3.7802 4.5728 4.5728 5.4293 5.4293 9.7740 9.7740 11.9091 11.9091 12.4959 12.4959 13.6731 13.6731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932-0.6002 ( 2262 PWs) bands (ev): -11.9504 -11.9504 -11.6679 -11.6679 -9.1039 -9.1039 -8.9688 -8.9688 -3.6718 -3.6718 -3.3197 -3.3197 -0.4118 -0.4118 0.3177 0.3177 0.9370 0.9370 1.2436 1.2436 1.8663 1.8663 2.5824 2.5824 3.1342 3.1342 3.4425 3.4425 4.7616 4.7616 5.6242 5.6242 10.2164 10.2164 11.7621 11.7621 13.2705 13.2705 13.8618 13.8618 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932-0.4131 ( 2267 PWs) bands (ev): -12.0282 -12.0282 -11.6091 -11.6091 -9.1320 -9.1320 -8.9213 -8.9213 -3.5887 -3.5887 -3.3958 -3.3958 -0.0259 -0.0259 0.2539 0.2539 1.0345 1.0345 1.3134 1.3134 1.7023 1.7023 2.6030 2.6030 2.8750 2.8750 3.1061 3.1061 4.7867 4.7867 5.6850 5.6850 10.6971 10.6971 10.9614 10.9614 13.0816 13.0816 13.8501 13.8501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1932-0.2260 ( 2257 PWs) bands (ev): -12.3176 -12.3176 -11.3369 -11.3369 -9.1355 -9.1355 -8.8073 -8.8073 -3.6516 -3.6516 -3.0811 -3.0811 -0.7452 -0.7452 -0.0978 -0.0978 0.7421 0.7421 1.9616 1.9616 2.0753 2.0753 2.7117 2.7117 2.7300 2.7300 3.4583 3.4583 4.8674 4.8674 5.4921 5.4921 9.8964 9.8964 11.5151 11.5151 12.5628 12.5628 12.9237 12.9237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864-0.0778 ( 2250 PWs) bands (ev): -12.1903 -12.1903 -11.1554 -11.1554 -9.0061 -9.0061 -8.7593 -8.7593 -3.5617 -3.5617 -3.0296 -3.0296 -0.8138 -0.8138 -0.2900 -0.2900 0.5210 0.5210 1.4072 1.4072 1.4259 1.4259 2.3269 2.3269 2.8163 2.8163 3.5116 3.5116 4.5611 4.5611 4.8115 4.8115 9.7851 9.7851 11.2390 11.2390 13.2169 13.2169 13.5276 13.5276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864 0.1093 ( 2257 PWs) bands (ev): -12.2375 -12.2375 -11.0749 -11.0749 -8.8945 -8.8945 -8.8494 -8.8494 -3.3799 -3.3799 -3.2150 -3.2150 -0.9076 -0.9076 -0.5437 -0.5437 -0.1967 -0.1967 0.7595 0.7595 2.3403 2.3403 2.9292 2.9292 3.1858 3.1858 3.8032 3.8032 4.2383 4.2383 5.1404 5.1404 9.4017 9.4017 11.9147 11.9147 12.5731 12.5731 13.9931 13.9931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864 0.2964 ( 2253 PWs) bands (ev): -12.1354 -12.1354 -11.1360 -11.1360 -9.0022 -9.0022 -8.8061 -8.8061 -3.5501 -3.5501 -3.1173 -3.1173 -1.0606 -1.0606 -0.4448 -0.4448 -0.0832 -0.0832 0.2741 0.2741 2.7167 2.7167 2.9117 2.9117 3.2203 3.2203 3.8365 3.8365 4.5282 4.5282 5.1879 5.1879 9.6772 9.6772 11.8614 11.8614 12.7612 12.7612 14.4709 14.4709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864-0.6390 ( 2259 PWs) bands (ev): -11.9133 -11.9133 -11.3618 -11.3618 -9.0673 -9.0673 -8.8156 -8.8156 -3.6830 -3.6830 -3.0988 -3.0988 -0.9250 -0.9250 -0.1015 -0.1015 0.0278 0.0278 0.6628 0.6628 2.1934 2.1934 2.6475 2.6475 2.8792 2.8792 3.5741 3.5741 4.7984 4.7984 5.3086 5.3086 9.9649 9.9649 12.2384 12.2384 12.7500 12.7500 14.2107 14.2107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864-0.4519 ( 2257 PWs) bands (ev): -11.6895 -11.6895 -11.6260 -11.6260 -9.0519 -9.0519 -8.8466 -8.8466 -3.5488 -3.5488 -3.3388 -3.3388 -0.2756 -0.2756 0.1317 0.1317 0.3900 0.3900 1.0366 1.0366 1.4536 1.4536 2.4180 2.4180 2.6482 2.6482 2.9986 2.9986 4.3502 4.3502 5.6231 5.6231 10.1120 10.1120 11.6402 11.6402 13.4226 13.4226 14.4033 14.4033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3864-0.2649 ( 2248 PWs) bands (ev): -11.9945 -11.9945 -11.3511 -11.3511 -9.0588 -9.0588 -8.7862 -8.7862 -3.5480 -3.5480 -3.2367 -3.2367 -0.1898 -0.1898 0.1621 0.1621 0.6073 0.6073 1.0933 1.0933 1.4031 1.4031 2.1803 2.1803 2.5202 2.5202 3.0001 3.0001 4.2438 4.2438 5.3235 5.3235 10.4987 10.4987 10.6931 10.6931 13.3942 13.3942 14.0586 14.0586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797-0.1166 ( 2247 PWs) bands (ev): -11.8099 -11.8099 -11.2057 -11.2057 -8.9390 -8.9390 -8.7577 -8.7577 -3.5257 -3.5257 -3.1529 -3.1529 -0.4474 -0.4474 0.0668 0.0668 0.6365 0.6365 0.7391 0.7391 0.9486 0.9486 1.7153 1.7153 2.5080 2.5080 3.0783 3.0783 4.1384 4.1384 4.3074 4.3074 9.9689 9.9689 10.5135 10.5135 13.9060 13.9060 14.3166 14.3166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797 0.0705 ( 2253 PWs) bands (ev): -11.9331 -11.9331 -11.0347 -11.0347 -8.9318 -8.9318 -8.7352 -8.7352 -3.5404 -3.5404 -3.0537 -3.0537 -0.9257 -0.9257 -0.3807 -0.3807 -0.0679 -0.0679 0.3037 0.3037 1.6327 1.6327 2.4539 2.4539 2.9206 2.9206 3.5392 3.5392 3.7971 3.7971 4.8835 4.8835 9.2942 9.2942 11.5194 11.5194 13.1871 13.1871 14.1354 14.1354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797 0.2576 ( 2254 PWs) bands (ev): -11.9362 -11.9362 -10.9703 -10.9703 -8.9626 -8.9626 -8.7114 -8.7114 -3.3633 -3.3633 -3.2998 -3.2998 -0.8701 -0.8701 -0.6935 -0.6935 -0.5247 -0.5247 -0.2952 -0.2952 1.9796 1.9796 2.9640 2.9640 3.2015 3.2015 3.8523 3.8523 4.0587 4.0587 5.1720 5.1720 9.3529 9.3529 11.9829 11.9829 12.6751 12.6751 14.7390 14.7390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797-0.6779 ( 2251 PWs) bands (ev): -11.8323 -11.8323 -11.0620 -11.0620 -9.0216 -9.0216 -8.6859 -8.6859 -3.5750 -3.5750 -3.1038 -3.1038 -1.0766 -1.0766 -0.8621 -0.8621 -0.4016 -0.4016 0.0576 0.0576 1.8936 1.8936 2.7291 2.7291 3.1305 3.1305 3.7940 3.7940 4.6478 4.6478 5.0292 5.0292 9.6906 9.6906 11.8075 11.8075 12.7962 12.7962 14.7700 14.7700 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797-0.4908 ( 2254 PWs) bands (ev): -11.6506 -11.6506 -11.2973 -11.2973 -9.0109 -9.0109 -8.7200 -8.7200 -3.6173 -3.6173 -3.1048 -3.1048 -0.9093 -0.9093 -0.6351 -0.6351 0.0381 0.0381 0.7139 0.7139 1.8189 1.8189 2.0003 2.0003 2.7133 2.7133 3.4117 3.4117 4.0056 4.0056 5.3818 5.3818 9.5254 9.5254 11.8940 11.8940 12.9923 12.9923 14.5561 14.5561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5797-0.3037 ( 2245 PWs) bands (ev): -11.5802 -11.5802 -11.4271 -11.4271 -8.9540 -8.9540 -8.7734 -8.7734 -3.4446 -3.4446 -3.3239 -3.3239 -0.3272 -0.3272 0.0033 0.0033 0.3287 0.3287 0.9509 0.9509 1.2367 1.2367 1.6711 1.6711 2.5566 2.5566 2.8167 2.8167 3.6797 3.6797 5.0233 5.0233 9.7455 9.7455 10.9786 10.9786 13.8106 13.8106 14.6704 14.6704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7729 0.1555 ( 2250 PWs) bands (ev): -11.4385 -11.4385 -11.4385 -11.4385 -8.8347 -8.8347 -8.8347 -8.8347 -3.3669 -3.3669 -3.3668 -3.3668 -0.0531 -0.0531 -0.0524 -0.0524 0.5397 0.5397 0.5410 0.5410 1.2110 1.2110 1.2117 1.2117 2.6313 2.6313 2.6313 2.6313 4.0349 4.0349 4.0352 4.0352 10.1061 10.1061 10.1063 10.1063 14.4097 14.4097 14.4110 14.4110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7729 0.3426 ( 2246 PWs) bands (ev): -11.6298 -11.6298 -11.2097 -11.2097 -8.9335 -8.9335 -8.7273 -8.7273 -3.5584 -3.5584 -3.1206 -3.1206 -0.6986 -0.6986 -0.4256 -0.4256 0.0800 0.0800 0.7797 0.7797 1.4227 1.4227 1.7817 1.7817 2.5804 2.5804 3.2320 3.2320 3.5114 3.5114 4.8291 4.8291 9.3324 9.3324 11.1691 11.1691 13.6562 13.6562 14.2817 14.2817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7729 0.5297 ( 2256 PWs) bands (ev): -11.7510 -11.7510 -11.0113 -11.0113 -8.9906 -8.9906 -8.6567 -8.6567 -3.5623 -3.5623 -3.0838 -3.0838 -1.1221 -1.1221 -0.8869 -0.8869 -0.3763 -0.3763 0.1529 0.1529 1.6516 1.6516 2.5734 2.5734 3.0304 3.0304 3.7161 3.7161 3.8665 3.8665 5.2078 5.2078 9.2470 9.2470 11.9637 11.9637 12.6924 12.6924 14.5488 14.5489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.7729-0.4058 ( 2258 PWs) bands (ev): -11.7918 -11.7918 -10.9305 -10.9305 -9.0060 -9.0060 -8.6365 -8.6365 -3.3836 -3.3836 -3.3069 -3.3069 -1.2626 -1.2626 -0.7803 -0.7803 -0.5878 -0.5878 -0.3167 -0.3167 1.6060 1.6060 2.9718 2.9718 3.2011 3.2011 3.8677 3.8677 4.5086 4.5086 4.9625 4.9625 9.5597 9.5597 11.6246 11.6246 12.8017 12.8017 15.0925 15.0925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 2262 PWs) bands (ev): -12.2253 -12.2253 -11.7335 -11.7335 -8.8859 -8.8859 -8.8285 -8.8285 -3.6082 -3.6082 -3.6042 -3.6042 -0.1115 -0.1115 0.2334 0.2334 0.6624 0.6624 1.7311 1.7311 2.7627 2.7627 3.0542 3.0542 3.0711 3.0711 3.5732 3.5732 4.4366 4.4366 5.0842 5.0842 9.6116 9.6116 10.3687 10.3687 12.7249 12.7249 13.6053 13.6053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1871 ( 2250 PWs) bands (ev): -12.1581 -12.1581 -11.7149 -11.7149 -9.0428 -9.0428 -8.8961 -8.8961 -3.6222 -3.6222 -3.3193 -3.3193 -0.2518 -0.2518 0.2550 0.2550 0.9984 0.9984 1.4774 1.4774 2.5917 2.5917 3.0033 3.0033 3.0652 3.0652 3.4430 3.4430 4.5569 4.5569 5.0503 5.0503 9.8861 9.8861 10.7268 10.7268 12.8875 12.8875 13.4220 13.4220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.3742 ( 2265 PWs) bands (ev): -11.9854 -11.9854 -11.7053 -11.7053 -9.2645 -9.2645 -9.1187 -9.1187 -3.3824 -3.3824 -3.0344 -3.0344 -0.4014 -0.4014 0.5249 0.5249 0.8358 0.8358 1.7295 1.7295 2.1455 2.1455 2.8254 2.8254 2.9946 2.9946 3.2182 3.2182 4.7221 4.7221 4.9579 4.9579 10.6789 10.6789 11.6164 11.6164 12.9510 12.9510 13.2719 13.2719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.5613 ( 2262 PWs) bands (ev): -11.7971 -11.7971 -11.7971 -11.7971 -9.3020 -9.3020 -9.3019 -9.3019 -3.0889 -3.0889 -3.0887 -3.0887 -0.0706 -0.0706 -0.0703 -0.0703 1.4179 1.4179 1.4181 1.4181 2.3876 2.3876 2.3898 2.3898 3.0392 3.0392 3.0414 3.0414 4.8446 4.8446 4.8448 4.8448 11.6999 11.6999 11.7004 11.7004 13.0807 13.0807 13.0819 13.0819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932-0.0389 ( 2255 PWs) bands (ev): -12.1374 -12.1374 -11.6672 -11.6672 -8.9157 -8.9157 -8.8198 -8.8198 -3.6243 -3.6243 -3.4405 -3.4405 -0.1048 -0.1048 0.1826 0.1826 0.8344 0.8344 1.5889 1.5889 2.5356 2.5356 2.6936 2.6936 2.7584 2.7584 3.0959 3.0959 4.5043 4.5043 4.8133 4.8133 10.0148 10.0148 10.9263 10.9263 13.0853 13.0853 13.6088 13.6088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932 0.1482 ( 2262 PWs) bands (ev): -12.1180 -12.1180 -11.6565 -11.6565 -8.9177 -8.9177 -8.8437 -8.8437 -3.6597 -3.6597 -3.5227 -3.5227 -0.1290 -0.1290 0.2219 0.2219 0.7133 0.7133 1.6105 1.6105 2.3507 2.3507 2.8110 2.8110 2.9162 2.9162 3.1056 3.1056 4.6139 4.6139 5.1196 5.1196 9.7453 9.7453 10.5660 10.5660 13.4649 13.4649 13.6728 13.6728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932 0.3353 ( 2257 PWs) bands (ev): -11.9833 -11.9833 -11.6334 -11.6334 -9.1408 -9.1408 -8.9934 -8.9934 -3.5731 -3.5731 -3.2094 -3.2094 -0.3877 -0.3877 0.3622 0.3622 1.0107 1.0107 1.3970 1.3970 2.0996 2.0996 2.5452 2.5452 2.7554 2.7554 3.0961 3.0961 4.9293 4.9293 5.3556 5.3556 10.0672 10.0672 10.9442 10.9442 13.5259 13.5259 13.7904 13.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932-0.6002 ( 2264 PWs) bands (ev): -11.7996 -11.7996 -11.6827 -11.6827 -9.2745 -9.2745 -9.1995 -9.1995 -3.2753 -3.2753 -3.0128 -3.0128 -0.3930 -0.3930 0.3273 0.3273 0.9926 0.9926 1.8316 1.8316 1.8557 1.8557 2.1600 2.1600 2.5639 2.5639 2.8482 2.8482 4.9594 4.9594 5.3959 5.3959 10.8869 10.8869 11.9334 11.9334 13.1112 13.1112 13.7570 13.7570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932-0.4131 ( 2260 PWs) bands (ev): -11.8442 -11.8442 -11.6723 -11.6723 -9.2736 -9.2736 -9.1684 -9.1684 -3.1597 -3.1597 -3.0204 -3.0204 -0.1750 -0.1750 0.1117 0.1117 1.1935 1.1935 1.5629 1.5629 1.9951 1.9951 2.2141 2.2141 2.5692 2.5692 2.6730 2.6730 4.7871 4.7871 5.2111 5.2111 11.7041 11.7041 11.8354 11.8354 13.2166 13.2166 13.4423 13.4423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1932-0.2260 ( 2247 PWs) bands (ev): -12.0305 -12.0305 -11.6504 -11.6504 -9.1234 -9.1234 -8.9531 -8.9531 -3.4500 -3.4500 -3.0996 -3.0996 -0.3152 -0.3152 0.5064 0.5064 0.8532 0.8532 1.5662 1.5662 2.2135 2.2135 2.3476 2.3476 2.6756 2.6756 2.9667 2.9667 4.6242 4.6242 4.8861 4.8861 10.7582 10.7582 11.6661 11.6661 13.0188 13.0188 13.3150 13.3150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864-0.0778 ( 2254 PWs) bands (ev): -11.8997 -11.8997 -11.5038 -11.5038 -8.9753 -8.9753 -8.8407 -8.8407 -3.4945 -3.4945 -3.1948 -3.1948 -0.2327 -0.2327 0.3774 0.3774 0.8899 0.8899 1.3582 1.3582 1.6920 1.6920 1.8141 1.8141 2.3465 2.3465 2.9578 2.9578 4.1062 4.1062 4.2060 4.2060 10.7909 10.7909 11.7550 11.7550 13.2065 13.2065 13.6004 13.6004 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864 0.1093 ( 2263 PWs) bands (ev): -11.9313 -11.9313 -11.4963 -11.4963 -8.8415 -8.8415 -8.8134 -8.8134 -3.6223 -3.6223 -3.5435 -3.5435 -0.0462 -0.0462 0.1843 0.1843 0.6680 0.6680 1.0736 1.0736 1.8657 1.8657 1.9495 1.9495 2.7211 2.7211 3.0758 3.0758 4.2202 4.2202 4.7162 4.7162 10.1216 10.1216 11.1982 11.1982 13.6841 13.6841 14.1208 14.1208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864 0.2964 ( 2246 PWs) bands (ev): -11.8552 -11.8552 -11.4738 -11.4738 -8.9629 -8.9629 -8.8566 -8.8566 -3.6744 -3.6744 -3.4623 -3.4623 -0.1868 -0.1868 0.2061 0.2061 0.6573 0.6573 0.8286 0.8286 1.7096 1.7096 1.8237 1.8237 2.7564 2.7564 3.1023 3.1023 4.9317 4.9317 5.3064 5.3064 9.9149 9.9149 10.8470 10.8470 14.0487 14.0487 14.5597 14.5597 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864-0.6390 ( 2248 PWs) bands (ev): -11.7108 -11.7108 -11.4888 -11.4888 -9.1371 -9.1371 -9.0086 -9.0086 -3.4956 -3.4956 -3.1436 -3.1436 -0.4442 -0.4442 0.3099 0.3099 0.6154 0.6154 1.1089 1.1089 1.4147 1.4147 1.7121 1.7121 2.3896 2.3896 2.9868 2.9868 5.2458 5.2458 5.5193 5.5193 10.2403 10.2403 11.2418 11.2418 13.7997 13.7997 14.3051 14.3051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864-0.4519 ( 2253 PWs) bands (ev): -11.6003 -11.6003 -11.5732 -11.5732 -9.1872 -9.1872 -9.1098 -9.1098 -3.1720 -3.1720 -3.0131 -3.0131 -0.3000 -0.3000 0.1909 0.1909 0.7771 0.7771 1.1102 1.1102 1.5278 1.5278 1.7097 1.7097 2.1422 2.1422 2.5949 2.5949 4.8021 4.8021 5.3230 5.3230 10.9202 10.9202 11.9700 11.9700 13.3491 13.3491 14.0037 14.0037 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3864-0.2649 ( 2253 PWs) bands (ev): -11.7684 -11.7684 -11.5102 -11.5102 -9.1349 -9.1349 -8.9968 -8.9968 -3.2083 -3.2083 -2.9946 -2.9946 -0.1919 -0.1919 0.2875 0.2875 0.9694 0.9694 1.1119 1.1119 1.6335 1.6335 1.7408 1.7408 2.0797 2.0797 2.6375 2.6375 4.2471 4.2471 4.7209 4.7209 11.5856 11.5856 11.6735 11.6735 13.3303 13.3303 13.5210 13.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797-0.1166 ( 2257 PWs) bands (ev): -11.5965 -11.5965 -11.3545 -11.3545 -9.0294 -9.0294 -8.9207 -8.9207 -3.2687 -3.2687 -3.0184 -3.0184 -0.3155 -0.3155 0.3022 0.3022 0.7327 0.7327 1.0173 1.0173 1.1076 1.1076 1.7453 1.7453 2.0311 2.0311 2.6945 2.6945 3.5953 3.5953 3.6739 3.6739 11.2524 11.2524 11.7956 11.7956 13.2638 13.2638 13.7002 13.7002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797 0.0705 ( 2257 PWs) bands (ev): -11.6717 -11.6717 -11.3256 -11.3256 -8.9185 -8.9185 -8.8104 -8.8104 -3.5615 -3.5615 -3.3029 -3.3029 -0.2666 -0.2666 0.2506 0.2506 0.3618 0.3618 0.8823 0.8823 1.2682 1.2682 1.6099 1.6099 2.4571 2.4571 3.0060 3.0060 3.7416 3.7416 4.2973 4.2973 10.3759 10.3759 11.6690 11.6690 13.4196 13.4196 14.0022 14.0022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797 0.2576 ( 2256 PWs) bands (ev): -11.6686 -11.6686 -11.3024 -11.3024 -8.8704 -8.8704 -8.7749 -8.7749 -3.6489 -3.6489 -3.6167 -3.6167 -0.1351 -0.1351 -0.0128 -0.0128 0.1569 0.1569 0.5320 0.5320 1.0048 1.0048 1.8097 1.8097 2.7587 2.7587 3.0977 3.0977 4.6310 4.6310 5.1286 5.1286 9.7730 9.7730 10.9033 10.9033 14.0430 14.0430 14.8031 14.8031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797-0.6779 ( 2255 PWs) bands (ev): -11.5980 -11.5980 -11.2988 -11.2988 -8.9691 -8.9691 -8.8253 -8.8253 -3.6633 -3.6633 -3.4294 -3.4294 -0.3535 -0.3535 -0.1745 -0.1745 0.2213 0.2213 0.6034 0.6034 0.9647 0.9647 1.6615 1.6615 2.6790 2.6790 3.0862 3.0862 5.2546 5.2546 5.3635 5.3635 9.7296 9.7296 10.6715 10.6715 14.0664 14.0664 14.9763 14.9763 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797-0.4908 ( 2250 PWs) bands (ev): -11.4962 -11.4962 -11.3523 -11.3523 -9.0720 -9.0720 -8.9472 -8.9472 -3.4201 -3.4201 -3.1018 -3.1018 -0.4467 -0.4467 -0.1354 -0.1354 0.4566 0.4566 0.7316 0.7316 0.9736 0.9736 1.6740 1.6740 2.2106 2.2106 2.8742 2.8742 4.6292 4.6292 5.1816 5.1816 10.1602 10.1602 11.3700 11.3700 13.5382 13.5382 14.4443 14.4443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5797-0.3037 ( 2255 PWs) bands (ev): -11.4698 -11.4698 -11.4068 -11.4068 -9.0812 -9.0812 -9.0105 -9.0105 -3.1044 -3.1044 -3.0224 -3.0224 -0.2151 -0.2151 0.0789 0.0789 0.3697 0.3697 1.0085 1.0085 1.2021 1.2021 1.5024 1.5024 2.2130 2.2130 2.4522 2.4522 3.8143 3.8143 4.3881 4.3881 10.9766 10.9766 11.8735 11.8735 13.2774 13.2774 13.9186 13.9186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7729 0.1555 ( 2254 PWs) bands (ev): -11.3722 -11.3722 -11.3722 -11.3722 -9.0132 -9.0132 -9.0132 -9.0132 -3.0576 -3.0576 -3.0574 -3.0574 -0.1588 -0.1588 -0.1577 -0.1577 0.7801 0.7801 0.7825 0.7825 1.3479 1.3479 1.3486 1.3486 2.3401 2.3401 2.3411 2.3411 3.4207 3.4207 3.4207 3.4207 11.5179 11.5179 11.5181 11.5181 13.5288 13.5288 13.5310 13.5310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7729 0.3426 ( 2264 PWs) bands (ev): -11.4597 -11.4597 -11.2896 -11.2896 -9.0175 -9.0175 -8.9166 -8.9166 -3.3476 -3.3476 -3.0632 -3.0632 -0.4285 -0.4285 -0.0333 -0.0333 0.5727 0.5727 0.7565 0.7565 0.9679 0.9679 1.7427 1.7427 2.0565 2.0565 2.7986 2.7986 3.5915 3.5915 4.1842 4.1842 10.5687 10.5687 11.8481 11.8481 13.2160 13.2160 13.9511 13.9511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7729 0.5297 ( 2256 PWs) bands (ev): -11.5235 -11.5235 -11.2358 -11.2358 -8.9416 -8.9416 -8.8000 -8.8000 -3.6268 -3.6268 -3.3838 -3.3838 -0.4857 -0.4857 -0.2022 -0.2022 0.2508 0.2508 0.4943 0.4943 0.9629 0.9629 1.6051 1.6051 2.5737 2.5737 3.0425 3.0425 4.5153 4.5153 5.0703 5.0703 9.7852 9.7852 11.0138 11.0138 13.7618 13.7618 14.5790 14.5790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.7729-0.4058 ( 2268 PWs) bands (ev): -11.5465 -11.5465 -11.2181 -11.2181 -8.8897 -8.8897 -8.7516 -8.7516 -3.6696 -3.6696 -3.6351 -3.6351 -0.6401 -0.6401 0.0383 0.0383 0.1224 0.1224 0.3443 0.3443 0.6619 0.6619 1.7972 1.7972 2.7726 2.7726 3.1146 3.1146 5.2294 5.2294 5.2707 5.2707 9.5282 9.5282 10.4594 10.4594 14.1846 14.1846 15.2217 15.2217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.3855 ev ! total energy = -107.61549113 Ry Harris-Foulkes estimate = -107.61548981 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -21.07492120 Ry hartree contribution = 28.29867830 Ry xc contribution = -35.33756400 Ry ewald contribution = -79.50168422 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BN.save init_run : 11.40s CPU 22.87s WALL ( 1 calls) electrons : 90.82s CPU 94.10s WALL ( 1 calls) Called by init_run: wfcinit : 4.11s CPU 6.01s WALL ( 1 calls) potinit : 0.50s CPU 1.74s WALL ( 1 calls) Called by electrons: c_bands : 78.78s CPU 79.81s WALL ( 11 calls) sum_band : 11.15s CPU 11.69s WALL ( 11 calls) v_of_rho : 0.15s CPU 1.02s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.73s WALL ( 12 calls) newd : 0.75s CPU 0.86s WALL ( 12 calls) mix_rho : 0.22s CPU 1.18s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.23s WALL ( 1794 calls) cegterg : 76.28s CPU 77.04s WALL ( 858 calls) Called by sum_band: sum_band:bec : 0.72s CPU 1.02s WALL ( 858 calls) addusdens : 0.22s CPU 0.22s WALL ( 11 calls) Called by *egterg: h_psi : 45.14s CPU 47.32s WALL ( 2810 calls) s_psi : 3.37s CPU 3.53s WALL ( 2810 calls) g_psi : 0.05s CPU 0.16s WALL ( 1874 calls) cdiaghg : 16.90s CPU 16.76s WALL ( 2732 calls) cegterg:over : 6.06s CPU 5.52s WALL ( 1874 calls) cegterg:upda : 0.30s CPU 0.80s WALL ( 1874 calls) cegterg:last : 0.17s CPU 0.43s WALL ( 858 calls) Called by h_psi: h_psi:vloc : 34.77s CPU 35.98s WALL ( 2810 calls) h_psi:vnl : 10.32s CPU 11.16s WALL ( 2810 calls) add_vuspsi : 1.94s CPU 2.87s WALL ( 2810 calls) General routines calbec : 11.30s CPU 10.80s WALL ( 3668 calls) fft : 0.74s CPU 1.77s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 39.10s CPU 39.89s WALL ( 428512 calls) interpolate : 0.21s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 27.65s CPU 28.34s WALL ( 428960 calls) PWSCF : 1m51.98s CPU 2m28.79s WALL This run was terminated on: 7:41:55 5Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=