Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 85 46 14 2721 1089 185 Max 86 47 15 2723 1116 188 Sum 3069 1685 507 97985 39843 6717 bravais-lattice index = 14 lattice parameter (alat) = 11.0263 a.u. unit-cell volume = 1009.7036 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.026261 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.416362 celldm(5)= -0.416362 celldm(6)= -0.167276 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.167276 0.985910 0.000000 ) a(3) = ( -0.416362 -0.492955 0.763962 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.169667 0.654483 ) b(2) = ( 0.000000 1.014291 0.654483 ) b(3) = ( 0.000000 0.000000 1.308966 ) PseudoPot. # 1 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rb 9.00 85.46780 Rb( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5836380 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4929551 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5836380 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4929551 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 0.2617931), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5235862), wk = 0.0160000 k( 4) = ( 0.0000000 0.2028583 0.1308966), wk = 0.0320000 k( 5) = ( 0.0000000 0.2028583 0.3926897), wk = 0.0320000 k( 6) = ( 0.0000000 0.2028583 0.6544828), wk = 0.0160000 k( 7) = ( 0.0000000 0.4057165 0.2617931), wk = 0.0320000 k( 8) = ( 0.0000000 0.4057165 0.5235862), wk = 0.0320000 k( 9) = ( 0.0000000 0.4057165 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0339333 0.1308966), wk = 0.0320000 k( 11) = ( 0.2000000 0.0339333 0.3926897), wk = 0.0320000 k( 12) = ( 0.2000000 0.0339333 0.6544828), wk = 0.0160000 k( 13) = ( 0.2000000 0.2367916 0.2617931), wk = 0.0320000 k( 14) = ( 0.2000000 0.2367916 0.5235862), wk = 0.0320000 k( 15) = ( 0.2000000 0.2367916 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4396498 0.3926897), wk = 0.0320000 k( 17) = ( 0.2000000 0.4396498 0.6544828), wk = 0.0160000 k( 18) = ( 0.2000000 0.4396498 -0.1308966), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3717832 -0.1308966), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3717832 0.3926897), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3717832 -0.6544828), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1689249 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1689249 0.2617931), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1689249 0.5235862), wk = 0.0320000 k( 25) = ( 0.4000000 0.0678666 0.2617931), wk = 0.0320000 k( 26) = ( 0.4000000 0.0678666 0.5235862), wk = 0.0320000 k( 27) = ( 0.4000000 0.0678666 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2707249 0.3926897), wk = 0.0320000 k( 29) = ( 0.4000000 0.2707249 0.6544828), wk = 0.0160000 k( 30) = ( 0.4000000 0.2707249 -0.1308966), wk = 0.0320000 k( 31) = ( 0.4000000 0.4735831 0.5235862), wk = 0.0320000 k( 32) = ( 0.4000000 0.4735831 1.0471725), wk = 0.0320000 k( 33) = ( 0.4000000 0.4735831 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3378499 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3378499 0.2617931), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3378499 0.5235862), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1349916 0.1308966), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1349916 0.3926897), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1349916 0.6544828), wk = 0.0160000 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 = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 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 = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 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 = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 97985 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 39843 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 284, 58) NL pseudopotentials 0.33 Mb ( 142, 152) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2722) G-vector shells 0.01 Mb ( 1265) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.01 Mb ( 284, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.27 Mb ( 152, 2, 58) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 47.95426, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.2 secs per-process dynamical memory: 36.2 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 10.2 secs total energy = -240.84646724 Ry Harris-Foulkes estimate = -241.50755804 Ry estimated scf accuracy < 0.93504397 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-03, avg # of iterations = 3.4 total cpu time spent up to now is 16.9 secs total energy = -241.04256779 Ry Harris-Foulkes estimate = -241.36208207 Ry estimated scf accuracy < 0.61506370 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 2.0 total cpu time spent up to now is 22.4 secs total energy = -241.18011615 Ry Harris-Foulkes estimate = -241.19957333 Ry estimated scf accuracy < 0.04067453 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.47E-05, avg # of iterations = 2.7 total cpu time spent up to now is 28.5 secs total energy = -241.18980041 Ry Harris-Foulkes estimate = -241.19067771 Ry estimated scf accuracy < 0.00241507 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-06, avg # of iterations = 3.7 total cpu time spent up to now is 35.2 secs total energy = -241.19031055 Ry Harris-Foulkes estimate = -241.19030615 Ry estimated scf accuracy < 0.00003139 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-08, avg # of iterations = 2.2 total cpu time spent up to now is 40.8 secs total energy = -241.19031809 Ry Harris-Foulkes estimate = -241.19031747 Ry estimated scf accuracy < 0.00000049 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.8 total cpu time spent up to now is 47.1 secs total energy = -241.19031830 Ry Harris-Foulkes estimate = -241.19031826 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.54E-11, avg # of iterations = 2.8 total cpu time spent up to now is 53.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4991 PWs) bands (ev): -22.1769 -22.1769 -22.1000 -22.1000 -19.3203 -19.3203 -19.2713 -19.2713 -15.0136 -15.0136 -15.0135 -15.0135 -7.0354 -7.0354 -6.8033 -6.8033 -6.2486 -6.2486 -6.0515 -6.0515 -6.0205 -6.0205 -5.8168 -5.8168 -3.6604 -3.6604 -3.4525 -3.4525 -3.4339 -3.4339 -3.2241 -3.2241 -2.9384 -2.9384 -2.6524 -2.6524 -1.2837 -1.2837 -1.2777 -1.2777 2.5984 2.5984 2.6890 2.6890 2.7112 2.7112 2.8984 2.8984 7.6481 7.6481 8.5499 8.5499 8.5841 8.5841 8.6047 8.6047 8.8611 8.8611 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 0.2618 ( 4990 PWs) bands (ev): -22.1720 -22.1720 -22.1025 -22.1025 -19.3196 -19.3196 -19.2768 -19.2768 -15.0144 -15.0144 -15.0119 -15.0119 -7.0409 -7.0409 -6.8278 -6.8278 -6.2655 -6.2655 -6.0584 -6.0584 -6.0324 -6.0324 -5.8072 -5.8072 -3.6055 -3.6055 -3.5897 -3.5897 -3.4150 -3.4150 -3.2405 -3.2405 -2.6783 -2.6783 -2.5668 -2.5668 -1.4013 -1.4013 -1.2352 -1.2352 2.5606 2.5606 2.5873 2.5873 2.7030 2.7030 2.8578 2.8578 7.8695 7.8696 8.3330 8.3330 8.5425 8.5425 8.5966 8.5966 8.6947 8.6947 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 0.5236 ( 4946 PWs) bands (ev): -22.1641 -22.1641 -22.1066 -22.1066 -19.3185 -19.3185 -19.2857 -19.2857 -15.0158 -15.0158 -15.0094 -15.0094 -7.0525 -7.0525 -6.8771 -6.8771 -6.3065 -6.3065 -6.1135 -6.1135 -5.9741 -5.9741 -5.7838 -5.7838 -3.5851 -3.5851 -3.5191 -3.5191 -3.3749 -3.3749 -3.2656 -3.2656 -2.6772 -2.6772 -2.4446 -2.4446 -1.3885 -1.3885 -1.1486 -1.1486 2.3943 2.3943 2.4835 2.4835 2.7101 2.7101 2.8061 2.8061 7.6658 7.6658 8.3697 8.3697 8.5812 8.5812 8.5971 8.5971 9.1292 9.1292 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 0.2029 0.1309 ( 4989 PWs) bands (ev): -22.1685 -22.1685 -22.1065 -22.1065 -19.3180 -19.3180 -19.2772 -19.2772 -15.0150 -15.0150 -15.0128 -15.0128 -7.0142 -7.0142 -6.8238 -6.8238 -6.2312 -6.2312 -6.0701 -6.0701 -6.0215 -6.0215 -5.8782 -5.8782 -3.5997 -3.5997 -3.5318 -3.5318 -3.4287 -3.4287 -3.2815 -3.2815 -2.7177 -2.7177 -2.5977 -2.5977 -1.3145 -1.3145 -1.2709 -1.2709 2.5208 2.5208 2.6681 2.6681 2.7014 2.7014 2.8711 2.8711 7.7618 7.7618 8.3769 8.3769 8.3857 8.3858 8.5853 8.5853 8.9227 8.9227 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 0.2029 0.3927 ( 4977 PWs) bands (ev): -22.1612 -22.1612 -22.1108 -22.1108 -19.3153 -19.3153 -19.2862 -19.2862 -15.0157 -15.0157 -15.0110 -15.0110 -7.0189 -7.0189 -6.8638 -6.8638 -6.2594 -6.2594 -6.0923 -6.0923 -6.0131 -6.0131 -5.8613 -5.8613 -3.5969 -3.5969 -3.5327 -3.5327 -3.3984 -3.3984 -3.2840 -3.2840 -2.5683 -2.5683 -2.4970 -2.4970 -1.3951 -1.3951 -1.2112 -1.2112 2.4605 2.4605 2.5955 2.5955 2.6843 2.6843 2.7645 2.7645 7.8766 7.8766 8.3282 8.3282 8.4008 8.4008 8.5716 8.5716 8.9246 8.9246 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 0.2029 0.6545 ( 4970 PWs) bands (ev): -22.1566 -22.1566 -22.1134 -22.1134 -19.3136 -19.3136 -19.2918 -19.2918 -15.0156 -15.0156 -15.0105 -15.0105 -7.0239 -7.0239 -6.8939 -6.8939 -6.2826 -6.2826 -6.1274 -6.1274 -5.9673 -5.9673 -5.8459 -5.8459 -3.5224 -3.5224 -3.5136 -3.5136 -3.3879 -3.3879 -3.2948 -3.2948 -2.6761 -2.6761 -2.4318 -2.4318 -1.3214 -1.3214 -1.1707 -1.1707 2.4262 2.4262 2.5327 2.5327 2.6521 2.6521 2.7346 2.7346 7.8147 7.8147 8.2586 8.2586 8.3565 8.3565 8.5078 8.5078 9.5330 9.5330 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 0.4057 0.2618 ( 4971 PWs) bands (ev): -22.1478 -22.1478 -22.1243 -22.1243 -19.3087 -19.3087 -19.2923 -19.2923 -15.0154 -15.0154 -15.0133 -15.0133 -6.9564 -6.9564 -6.8819 -6.8819 -6.1630 -6.1630 -6.0755 -6.0755 -6.0517 -6.0517 -6.0141 -6.0141 -3.5356 -3.5356 -3.4862 -3.4862 -3.4418 -3.4418 -3.3694 -3.3694 -2.5062 -2.5062 -2.5013 -2.5013 -1.3260 -1.3260 -1.2746 -1.2746 2.4708 2.4708 2.6406 2.6406 2.6792 2.6792 2.7372 2.7372 7.9007 7.9007 8.1121 8.1121 8.3761 8.3761 8.4936 8.4936 9.3546 9.3546 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 0.4057 0.5236 ( 4974 PWs) bands (ev): -22.1417 -22.1417 -22.1292 -22.1292 -19.3026 -19.3026 -19.3008 -19.3008 -15.0151 -15.0151 -15.0133 -15.0133 -6.9497 -6.9497 -6.9115 -6.9115 -6.1876 -6.1876 -6.1217 -6.1217 -6.0048 -6.0048 -5.9857 -5.9857 -3.5373 -3.5373 -3.4719 -3.4719 -3.4145 -3.4145 -3.3562 -3.3562 -2.5611 -2.5611 -2.4661 -2.4661 -1.2838 -1.2838 -1.2521 -1.2521 2.4683 2.4683 2.5555 2.5555 2.6935 2.6935 2.7156 2.7156 7.9943 7.9943 8.0657 8.0657 8.2788 8.2788 8.4432 8.4432 9.5940 9.5940 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 0.4057-0.0000 ( 4992 PWs) bands (ev): -22.1516 -22.1516 -22.1213 -22.1213 -19.3124 -19.3124 -19.2870 -19.2870 -15.0150 -15.0150 -15.0141 -15.0141 -6.9658 -6.9658 -6.8662 -6.8662 -6.1712 -6.1712 -6.0881 -6.0881 -6.0451 -6.0451 -5.9803 -5.9803 -3.5635 -3.5635 -3.4806 -3.4806 -3.4212 -3.4212 -3.3543 -3.3543 -2.6211 -2.6211 -2.5228 -2.5228 -1.3218 -1.3218 -1.2195 -1.2195 2.4020 2.4020 2.6608 2.6608 2.6892 2.6892 2.8468 2.8468 7.7761 7.7761 8.1778 8.1778 8.3842 8.3842 8.4164 8.4164 9.3368 9.3369 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 0.0339 0.1309 ( 4989 PWs) bands (ev): -22.1685 -22.1685 -22.1065 -22.1065 -19.3180 -19.3180 -19.2772 -19.2772 -15.0150 -15.0150 -15.0128 -15.0128 -7.0142 -7.0142 -6.8238 -6.8238 -6.2312 -6.2312 -6.0701 -6.0701 -6.0215 -6.0215 -5.8782 -5.8782 -3.5997 -3.5997 -3.5318 -3.5318 -3.4287 -3.4287 -3.2815 -3.2815 -2.7177 -2.7177 -2.5977 -2.5977 -1.3145 -1.3145 -1.2709 -1.2709 2.5208 2.5208 2.6681 2.6681 2.7014 2.7014 2.8711 2.8711 7.7618 7.7618 8.3769 8.3769 8.3858 8.3858 8.5853 8.5853 8.9227 8.9227 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 0.0339 0.3927 ( 4977 PWs) bands (ev): -22.1612 -22.1612 -22.1108 -22.1108 -19.3153 -19.3153 -19.2862 -19.2862 -15.0157 -15.0157 -15.0110 -15.0110 -7.0189 -7.0189 -6.8638 -6.8638 -6.2594 -6.2594 -6.0923 -6.0923 -6.0131 -6.0131 -5.8613 -5.8613 -3.5969 -3.5969 -3.5327 -3.5327 -3.3984 -3.3984 -3.2840 -3.2840 -2.5683 -2.5683 -2.4970 -2.4970 -1.3951 -1.3951 -1.2112 -1.2112 2.4605 2.4605 2.5955 2.5955 2.6843 2.6843 2.7645 2.7645 7.8766 7.8766 8.3282 8.3282 8.4008 8.4008 8.5716 8.5716 8.9246 8.9246 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 0.0339 0.6545 ( 4970 PWs) bands (ev): -22.1566 -22.1566 -22.1134 -22.1134 -19.3136 -19.3136 -19.2918 -19.2918 -15.0156 -15.0156 -15.0105 -15.0105 -7.0239 -7.0239 -6.8939 -6.8939 -6.2826 -6.2826 -6.1274 -6.1274 -5.9673 -5.9673 -5.8459 -5.8459 -3.5224 -3.5224 -3.5136 -3.5136 -3.3879 -3.3879 -3.2948 -3.2948 -2.6761 -2.6761 -2.4318 -2.4318 -1.3214 -1.3214 -1.1707 -1.1707 2.4262 2.4262 2.5327 2.5327 2.6521 2.6521 2.7346 2.7346 7.8147 7.8147 8.2586 8.2586 8.3565 8.3565 8.5078 8.5078 9.5330 9.5330 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 0.2368 0.2618 ( 4992 PWs) bands (ev): -22.1516 -22.1516 -22.1213 -22.1213 -19.3124 -19.3124 -19.2870 -19.2870 -15.0150 -15.0150 -15.0142 -15.0142 -6.9658 -6.9658 -6.8662 -6.8662 -6.1712 -6.1712 -6.0881 -6.0881 -6.0451 -6.0451 -5.9803 -5.9803 -3.5635 -3.5635 -3.4805 -3.4805 -3.4213 -3.4213 -3.3543 -3.3543 -2.6212 -2.6212 -2.5227 -2.5227 -1.3218 -1.3218 -1.2196 -1.2196 2.4020 2.4020 2.6609 2.6609 2.6892 2.6892 2.8468 2.8468 7.7761 7.7761 8.1778 8.1778 8.3843 8.3843 8.4163 8.4163 9.3369 9.3369 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 0.2368 0.5236 ( 4979 PWs) bands (ev): -22.1449 -22.1449 -22.1258 -22.1258 -19.3083 -19.3083 -19.2964 -19.2964 -15.0137 -15.0137 -15.0117 -15.0117 -6.9619 -6.9619 -6.9046 -6.9046 -6.2123 -6.2123 -6.1205 -6.1205 -6.0018 -6.0018 -5.9606 -5.9606 -3.5170 -3.5170 -3.4403 -3.4403 -3.4176 -3.4176 -3.3551 -3.3551 -2.5800 -2.5800 -2.5239 -2.5239 -1.3069 -1.3069 -1.2137 -1.2137 2.4587 2.4587 2.6094 2.6094 2.6161 2.6161 2.7097 2.7097 8.0097 8.0097 8.3480 8.3480 8.3767 8.3767 8.4610 8.4610 9.6029 9.6029 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 0.2368-0.0000 ( 4999 PWs) bands (ev): -22.1557 -22.1557 -22.1185 -22.1185 -19.3149 -19.3149 -19.2812 -19.2812 -15.0159 -15.0159 -15.0157 -15.0157 -6.9717 -6.9717 -6.8473 -6.8473 -6.1437 -6.1437 -6.1302 -6.1302 -6.0194 -6.0194 -5.9638 -5.9638 -3.5217 -3.5217 -3.4662 -3.4662 -3.4322 -3.4322 -3.4124 -3.4124 -2.6914 -2.6914 -2.6229 -2.6229 -1.2345 -1.2345 -1.2199 -1.2199 2.4072 2.4072 2.6865 2.6865 2.7044 2.7044 2.9356 2.9356 7.5404 7.5404 8.0388 8.0388 8.4104 8.4104 8.4254 8.4254 9.4048 9.4048 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 0.4396 0.3927 ( 4974 PWs) bands (ev): -22.1417 -22.1417 -22.1292 -22.1292 -19.3026 -19.3026 -19.3008 -19.3008 -15.0151 -15.0151 -15.0133 -15.0133 -6.9497 -6.9497 -6.9115 -6.9115 -6.1876 -6.1876 -6.1217 -6.1217 -6.0048 -6.0048 -5.9857 -5.9857 -3.5373 -3.5373 -3.4720 -3.4720 -3.4144 -3.4144 -3.3562 -3.3562 -2.5611 -2.5611 -2.4661 -2.4661 -1.2838 -1.2838 -1.2521 -1.2521 2.4683 2.4683 2.5555 2.5555 2.6935 2.6935 2.7156 2.7156 7.9943 7.9943 8.0657 8.0657 8.2788 8.2788 8.4432 8.4432 9.5940 9.5940 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 0.4396 0.6545 ( 4979 PWs) bands (ev): -22.1449 -22.1449 -22.1258 -22.1258 -19.3083 -19.3083 -19.2964 -19.2964 -15.0137 -15.0137 -15.0117 -15.0117 -6.9619 -6.9619 -6.9046 -6.9046 -6.2123 -6.2123 -6.1205 -6.1205 -6.0018 -6.0018 -5.9606 -5.9606 -3.5171 -3.5171 -3.4404 -3.4404 -3.4175 -3.4175 -3.3551 -3.3551 -2.5801 -2.5801 -2.5238 -2.5238 -1.3069 -1.3069 -1.2136 -1.2136 2.4587 2.4587 2.6093 2.6093 2.6162 2.6162 2.7097 2.7097 8.0096 8.0096 8.3481 8.3481 8.3767 8.3767 8.4610 8.4610 9.6029 9.6029 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 0.4396-0.1309 ( 4977 PWs) bands (ev): -22.1366 -22.1366 -22.1347 -22.1347 -19.3078 -19.3078 -19.2933 -19.2933 -15.0172 -15.0172 -15.0163 -15.0163 -6.9469 -6.9469 -6.9185 -6.9185 -6.1773 -6.1773 -6.1413 -6.1413 -6.0030 -6.0030 -5.9488 -5.9488 -3.5977 -3.5977 -3.4502 -3.4502 -3.3997 -3.3997 -3.3778 -3.3778 -2.5518 -2.5518 -2.5299 -2.5299 -1.2259 -1.2259 -1.1990 -1.1990 2.2764 2.2764 2.6592 2.6592 2.7011 2.7011 2.8925 2.8925 7.5749 7.5749 7.8712 7.8712 8.2248 8.2248 8.3248 8.3248 9.3860 9.3860 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 = 0.2000-0.3718-0.1309 ( 4977 PWs) bands (ev): -22.1612 -22.1612 -22.1108 -22.1108 -19.3153 -19.3153 -19.2862 -19.2862 -15.0157 -15.0157 -15.0110 -15.0110 -7.0189 -7.0189 -6.8638 -6.8638 -6.2595 -6.2595 -6.0923 -6.0923 -6.0131 -6.0131 -5.8613 -5.8613 -3.5969 -3.5969 -3.5327 -3.5327 -3.3984 -3.3984 -3.2840 -3.2840 -2.5683 -2.5683 -2.4970 -2.4970 -1.3952 -1.3952 -1.2111 -1.2111 2.4605 2.4605 2.5955 2.5955 2.6843 2.6843 2.7645 2.7645 7.8765 7.8765 8.3282 8.3282 8.4008 8.4008 8.5716 8.5716 8.9246 8.9246 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 = 0.2000-0.3718 0.3927 ( 4984 PWs) bands (ev): -22.1551 -22.1551 -22.1153 -22.1153 -19.3079 -19.3079 -19.2953 -19.2953 -15.0183 -15.0183 -15.0126 -15.0126 -7.0174 -7.0174 -6.8931 -6.8931 -6.2392 -6.2392 -6.1481 -6.1481 -5.9772 -5.9772 -5.8637 -5.8637 -3.6027 -3.6027 -3.5498 -3.5498 -3.3752 -3.3752 -3.2880 -3.2880 -2.4964 -2.4964 -2.4599 -2.4599 -1.3371 -1.3371 -1.1990 -1.1990 2.4371 2.4371 2.5549 2.5549 2.7113 2.7113 2.7150 2.7150 7.9051 7.9051 7.9269 7.9269 8.0947 8.0947 8.5066 8.5066 9.0389 9.0389 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 = 0.2000-0.3718-0.6545 ( 4966 PWs) bands (ev): -22.1514 -22.1514 -22.1181 -22.1181 -19.3034 -19.3034 -19.3008 -19.3008 -15.0178 -15.0178 -15.0160 -15.0160 -7.0180 -7.0180 -6.9165 -6.9165 -6.2357 -6.2357 -6.1827 -6.1827 -5.9323 -5.9323 -5.8574 -5.8574 -3.6490 -3.6490 -3.4487 -3.4487 -3.4116 -3.4116 -3.2843 -3.2843 -2.5664 -2.5664 -2.4385 -2.4385 -1.2165 -1.2165 -1.1847 -1.1847 2.2664 2.2664 2.5928 2.5928 2.7036 2.7036 2.8197 2.8197 7.6686 7.6686 7.8469 7.8469 8.0936 8.0936 8.2233 8.2233 9.0429 9.0429 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 = 0.2000-0.1689 0.0000 ( 4990 PWs) bands (ev): -22.1720 -22.1720 -22.1025 -22.1025 -19.3196 -19.3196 -19.2768 -19.2768 -15.0145 -15.0145 -15.0119 -15.0119 -7.0409 -7.0409 -6.8278 -6.8278 -6.2655 -6.2655 -6.0584 -6.0584 -6.0324 -6.0324 -5.8072 -5.8072 -3.6055 -3.6055 -3.5898 -3.5898 -3.4149 -3.4149 -3.2405 -3.2405 -2.6782 -2.6782 -2.5668 -2.5668 -1.4013 -1.4013 -1.2351 -1.2351 2.5606 2.5606 2.5873 2.5873 2.7029 2.7029 2.8578 2.8578 7.8695 7.8695 8.3329 8.3329 8.5425 8.5425 8.5967 8.5967 8.6947 8.6947 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 = 0.2000-0.1689 0.2618 ( 4995 PWs) bands (ev): -22.1677 -22.1677 -22.1051 -22.1051 -19.3170 -19.3170 -19.2826 -19.2826 -15.0172 -15.0172 -15.0103 -15.0103 -7.0443 -7.0443 -6.8488 -6.8488 -6.2637 -6.2637 -6.0959 -6.0959 -6.0167 -6.0167 -5.8058 -5.8058 -3.6237 -3.6237 -3.5971 -3.5971 -3.3875 -3.3875 -3.2471 -3.2471 -2.5382 -2.5382 -2.5174 -2.5174 -1.4083 -1.4083 -1.2482 -1.2482 2.5416 2.5416 2.5950 2.5950 2.7103 2.7103 2.7261 2.7261 7.9032 7.9032 8.3504 8.3504 8.4528 8.4528 8.4947 8.4947 8.6588 8.6588 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 = 0.2000-0.1689 0.5236 ( 4953 PWs) bands (ev): -22.1607 -22.1607 -22.1092 -22.1092 -19.3126 -19.3126 -19.2918 -19.2918 -15.0176 -15.0176 -15.0119 -15.0119 -7.0525 -7.0525 -6.8915 -6.8915 -6.2763 -6.2763 -6.1540 -6.1540 -5.9590 -5.9590 -5.7933 -5.7933 -3.5933 -3.5933 -3.5475 -3.5475 -3.3782 -3.3782 -3.2580 -3.2580 -2.5951 -2.5951 -2.4169 -2.4169 -1.3295 -1.3295 -1.1747 -1.1747 2.4849 2.4849 2.5119 2.5119 2.6526 2.6526 2.7109 2.7109 7.8708 7.8708 8.0661 8.0661 8.1085 8.1085 8.4191 8.4191 9.0569 9.0569 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 0.0679 0.2618 ( 4971 PWs) bands (ev): -22.1478 -22.1478 -22.1243 -22.1243 -19.3087 -19.3087 -19.2923 -19.2923 -15.0154 -15.0154 -15.0133 -15.0133 -6.9564 -6.9564 -6.8819 -6.8819 -6.1630 -6.1630 -6.0755 -6.0755 -6.0517 -6.0517 -6.0141 -6.0141 -3.5356 -3.5356 -3.4862 -3.4862 -3.4418 -3.4418 -3.3694 -3.3694 -2.5062 -2.5062 -2.5013 -2.5013 -1.3260 -1.3260 -1.2746 -1.2746 2.4708 2.4708 2.6406 2.6406 2.6792 2.6792 2.7372 2.7372 7.9007 7.9007 8.1121 8.1121 8.3761 8.3761 8.4936 8.4936 9.3546 9.3546 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 0.0679 0.5236 ( 4974 PWs) bands (ev): -22.1417 -22.1417 -22.1292 -22.1292 -19.3026 -19.3026 -19.3008 -19.3008 -15.0151 -15.0151 -15.0133 -15.0133 -6.9497 -6.9497 -6.9115 -6.9115 -6.1876 -6.1876 -6.1217 -6.1217 -6.0048 -6.0048 -5.9857 -5.9857 -3.5373 -3.5373 -3.4719 -3.4719 -3.4145 -3.4145 -3.3562 -3.3562 -2.5611 -2.5611 -2.4661 -2.4661 -1.2838 -1.2838 -1.2521 -1.2521 2.4683 2.4683 2.5555 2.5555 2.6935 2.6935 2.7156 2.7156 7.9943 7.9943 8.0657 8.0657 8.2788 8.2788 8.4431 8.4432 9.5940 9.5940 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 0.0679-0.0000 ( 4992 PWs) bands (ev): -22.1516 -22.1516 -22.1213 -22.1213 -19.3124 -19.3124 -19.2870 -19.2870 -15.0150 -15.0150 -15.0141 -15.0141 -6.9658 -6.9658 -6.8662 -6.8662 -6.1712 -6.1712 -6.0881 -6.0881 -6.0451 -6.0451 -5.9803 -5.9803 -3.5635 -3.5635 -3.4806 -3.4806 -3.4212 -3.4212 -3.3543 -3.3543 -2.6211 -2.6211 -2.5228 -2.5228 -1.3218 -1.3218 -1.2195 -1.2195 2.4020 2.4020 2.6608 2.6608 2.6892 2.6892 2.8468 2.8468 7.7761 7.7761 8.1778 8.1778 8.3842 8.3842 8.4164 8.4164 9.3369 9.3369 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 0.2707 0.3927 ( 4974 PWs) bands (ev): -22.1417 -22.1417 -22.1292 -22.1292 -19.3026 -19.3026 -19.3008 -19.3008 -15.0151 -15.0151 -15.0133 -15.0133 -6.9497 -6.9497 -6.9115 -6.9115 -6.1876 -6.1876 -6.1217 -6.1217 -6.0048 -6.0048 -5.9857 -5.9857 -3.5373 -3.5373 -3.4720 -3.4720 -3.4144 -3.4144 -3.3562 -3.3562 -2.5611 -2.5611 -2.4661 -2.4661 -1.2838 -1.2838 -1.2521 -1.2521 2.4683 2.4683 2.5555 2.5555 2.6935 2.6935 2.7156 2.7156 7.9943 7.9943 8.0657 8.0657 8.2788 8.2788 8.4432 8.4432 9.5940 9.5940 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 0.2707 0.6545 ( 4979 PWs) bands (ev): -22.1449 -22.1449 -22.1258 -22.1258 -19.3083 -19.3083 -19.2964 -19.2964 -15.0137 -15.0137 -15.0117 -15.0117 -6.9619 -6.9619 -6.9046 -6.9046 -6.2123 -6.2123 -6.1205 -6.1205 -6.0018 -6.0018 -5.9606 -5.9606 -3.5171 -3.5171 -3.4404 -3.4404 -3.4175 -3.4175 -3.3551 -3.3551 -2.5801 -2.5801 -2.5238 -2.5238 -1.3069 -1.3069 -1.2136 -1.2136 2.4587 2.4587 2.6093 2.6093 2.6162 2.6162 2.7097 2.7097 8.0096 8.0096 8.3481 8.3481 8.3767 8.3767 8.4610 8.4610 9.6029 9.6029 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 0.2707-0.1309 ( 4977 PWs) bands (ev): -22.1366 -22.1366 -22.1347 -22.1347 -19.3078 -19.3078 -19.2933 -19.2933 -15.0172 -15.0172 -15.0163 -15.0163 -6.9469 -6.9469 -6.9185 -6.9185 -6.1773 -6.1773 -6.1413 -6.1413 -6.0030 -6.0030 -5.9488 -5.9488 -3.5977 -3.5977 -3.4502 -3.4502 -3.3997 -3.3997 -3.3778 -3.3778 -2.5518 -2.5518 -2.5299 -2.5299 -1.2259 -1.2259 -1.1990 -1.1990 2.2764 2.2764 2.6592 2.6592 2.7011 2.7011 2.8925 2.8925 7.5749 7.5749 7.8712 7.8712 8.2248 8.2248 8.3248 8.3248 9.3860 9.3860 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 0.4736 0.5236 ( 4970 PWs) bands (ev): -22.1566 -22.1566 -22.1134 -22.1134 -19.3136 -19.3136 -19.2918 -19.2918 -15.0157 -15.0157 -15.0105 -15.0105 -7.0239 -7.0239 -6.8939 -6.8939 -6.2826 -6.2826 -6.1274 -6.1274 -5.9673 -5.9673 -5.8459 -5.8459 -3.5225 -3.5225 -3.5136 -3.5136 -3.3878 -3.3878 -3.2948 -3.2948 -2.6761 -2.6761 -2.4318 -2.4318 -1.3214 -1.3214 -1.1706 -1.1706 2.4262 2.4262 2.5328 2.5328 2.6520 2.6520 2.7345 2.7345 7.8147 7.8147 8.2586 8.2586 8.3564 8.3564 8.5078 8.5078 9.5330 9.5330 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 0.4736 1.0472 ( 4966 PWs) bands (ev): -22.1514 -22.1514 -22.1181 -22.1181 -19.3034 -19.3034 -19.3008 -19.3008 -15.0178 -15.0178 -15.0159 -15.0159 -7.0180 -7.0180 -6.9165 -6.9165 -6.2357 -6.2357 -6.1827 -6.1827 -5.9323 -5.9323 -5.8574 -5.8574 -3.6490 -3.6490 -3.4487 -3.4487 -3.4115 -3.4115 -3.2843 -3.2843 -2.5665 -2.5665 -2.4385 -2.4385 -1.2165 -1.2165 -1.1846 -1.1846 2.2664 2.2664 2.5929 2.5929 2.7036 2.7036 2.8197 2.8197 7.6685 7.6685 7.8469 7.8469 8.0935 8.0935 8.2233 8.2233 9.0429 9.0429 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 0.4736-0.0000 ( 4967 PWs) bands (ev): -22.1482 -22.1482 -22.1209 -22.1209 -19.3064 -19.3064 -19.2970 -19.2970 -15.0195 -15.0195 -15.0192 -15.0192 -7.0130 -7.0130 -6.9385 -6.9385 -6.2300 -6.2300 -6.1992 -6.1992 -5.8886 -5.8886 -5.8568 -5.8568 -3.7335 -3.7335 -3.4191 -3.4191 -3.3952 -3.3952 -3.2819 -3.2819 -2.5752 -2.5752 -2.4435 -2.4435 -1.1540 -1.1540 -1.1243 -1.1243 2.0485 2.0485 2.6934 2.6934 2.7003 2.7003 2.9974 2.9974 7.3446 7.3446 7.6026 7.6026 8.1035 8.1035 8.1097 8.1097 8.7530 8.7530 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 = 0.4000-0.3378 0.0000 ( 4946 PWs) bands (ev): -22.1641 -22.1641 -22.1066 -22.1066 -19.3185 -19.3185 -19.2857 -19.2857 -15.0158 -15.0158 -15.0093 -15.0093 -7.0525 -7.0525 -6.8771 -6.8771 -6.3065 -6.3065 -6.1135 -6.1135 -5.9741 -5.9741 -5.7838 -5.7838 -3.5852 -3.5852 -3.5192 -3.5192 -3.3749 -3.3749 -3.2656 -3.2656 -2.6773 -2.6773 -2.4445 -2.4445 -1.3886 -1.3886 -1.1486 -1.1486 2.3943 2.3943 2.4835 2.4835 2.7100 2.7100 2.8061 2.8061 7.6658 7.6658 8.3697 8.3697 8.5812 8.5812 8.5970 8.5970 9.1292 9.1292 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 = 0.4000-0.3378 0.2618 ( 4953 PWs) bands (ev): -22.1607 -22.1607 -22.1092 -22.1092 -19.3126 -19.3126 -19.2918 -19.2918 -15.0177 -15.0177 -15.0119 -15.0119 -7.0525 -7.0525 -6.8915 -6.8915 -6.2763 -6.2763 -6.1540 -6.1540 -5.9590 -5.9590 -5.7933 -5.7933 -3.5933 -3.5933 -3.5476 -3.5476 -3.3781 -3.3781 -3.2580 -3.2580 -2.5952 -2.5952 -2.4168 -2.4168 -1.3295 -1.3295 -1.1746 -1.1746 2.4849 2.4849 2.5119 2.5119 2.6526 2.6526 2.7108 2.7108 7.8707 7.8707 8.0661 8.0661 8.1084 8.1084 8.4192 8.4192 9.0569 9.0569 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 = 0.4000-0.3378 0.5236 ( 4976 PWs) bands (ev): -22.1551 -22.1551 -22.1135 -22.1135 -19.3031 -19.3031 -19.3016 -19.3016 -15.0199 -15.0199 -15.0172 -15.0172 -7.0518 -7.0518 -6.9255 -6.9255 -6.2440 -6.2440 -6.2081 -6.2081 -5.9041 -5.9041 -5.7965 -5.7965 -3.7233 -3.7233 -3.4633 -3.4633 -3.3823 -3.3823 -3.2447 -3.2447 -2.5235 -2.5235 -2.4413 -2.4413 -1.2014 -1.2014 -1.1308 -1.1308 2.1186 2.1186 2.6364 2.6364 2.7039 2.7039 2.9039 2.9039 7.4877 7.4877 7.6879 7.6879 7.9874 7.9874 8.2084 8.2084 8.7133 8.7133 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 = 0.4000-0.1350 0.1309 ( 4977 PWs) bands (ev): -22.1612 -22.1612 -22.1108 -22.1108 -19.3153 -19.3153 -19.2862 -19.2862 -15.0157 -15.0157 -15.0110 -15.0110 -7.0189 -7.0189 -6.8638 -6.8638 -6.2595 -6.2595 -6.0923 -6.0923 -6.0131 -6.0131 -5.8613 -5.8613 -3.5969 -3.5969 -3.5327 -3.5327 -3.3984 -3.3984 -3.2840 -3.2840 -2.5683 -2.5683 -2.4970 -2.4970 -1.3952 -1.3952 -1.2111 -1.2111 2.4605 2.4605 2.5955 2.5955 2.6843 2.6843 2.7645 2.7645 7.8765 7.8765 8.3282 8.3282 8.4008 8.4008 8.5716 8.5716 8.9246 8.9246 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 = 0.4000-0.1350 0.3927 ( 4984 PWs) bands (ev): -22.1551 -22.1551 -22.1153 -22.1153 -19.3079 -19.3079 -19.2953 -19.2953 -15.0183 -15.0183 -15.0126 -15.0126 -7.0174 -7.0174 -6.8931 -6.8931 -6.2392 -6.2392 -6.1481 -6.1481 -5.9772 -5.9772 -5.8637 -5.8637 -3.6027 -3.6027 -3.5498 -3.5498 -3.3752 -3.3752 -3.2880 -3.2880 -2.4964 -2.4964 -2.4599 -2.4599 -1.3371 -1.3371 -1.1990 -1.1990 2.4371 2.4371 2.5549 2.5549 2.7113 2.7113 2.7150 2.7150 7.9051 7.9051 7.9269 7.9269 8.0947 8.0947 8.5066 8.5066 9.0389 9.0389 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 = 0.4000-0.1350 0.6545 ( 4966 PWs) bands (ev): -22.1514 -22.1514 -22.1181 -22.1181 -19.3034 -19.3034 -19.3008 -19.3008 -15.0178 -15.0178 -15.0160 -15.0160 -7.0180 -7.0180 -6.9165 -6.9165 -6.2357 -6.2357 -6.1827 -6.1827 -5.9323 -5.9323 -5.8574 -5.8574 -3.6490 -3.6490 -3.4487 -3.4487 -3.4116 -3.4116 -3.2843 -3.2843 -2.5664 -2.5664 -2.4385 -2.4385 -1.2165 -1.2165 -1.1847 -1.1847 2.2664 2.2664 2.5928 2.5928 2.7036 2.7036 2.8197 2.8197 7.6686 7.6686 7.8469 7.8469 8.0936 8.0936 8.2233 8.2233 9.0429 9.0429 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 5.6508 ev ! total energy = -241.19031831 Ry Harris-Foulkes estimate = -241.19031831 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.24696230 Ry hartree contribution = 62.99721592 Ry xc contribution = -73.06481034 Ry ewald contribution = -142.87576159 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbN3.save init_run : 2.63s CPU 2.72s WALL ( 1 calls) electrons : 48.22s CPU 49.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.38s CPU 2.40s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 41.14s CPU 41.82s WALL ( 8 calls) sum_band : 6.53s CPU 6.59s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.49s CPU 0.52s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.11s WALL ( 663 calls) cegterg : 39.76s CPU 40.33s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.85s WALL ( 312 calls) addusdens : 0.34s CPU 0.36s WALL ( 8 calls) Called by *egterg: h_psi : 29.70s CPU 30.14s WALL ( 1216 calls) s_psi : 1.35s CPU 1.28s WALL ( 1216 calls) g_psi : 0.04s CPU 0.06s WALL ( 865 calls) cdiaghg : 7.22s CPU 7.44s WALL ( 1177 calls) cegterg:over : 1.19s CPU 1.21s WALL ( 865 calls) cegterg:upda : 0.96s CPU 0.92s WALL ( 865 calls) cegterg:last : 0.32s CPU 0.33s WALL ( 312 calls) cdiaghg:chol : 0.42s CPU 0.44s WALL ( 1177 calls) cdiaghg:inve : 0.29s CPU 0.26s WALL ( 1177 calls) cdiaghg:para : 0.46s CPU 0.45s WALL ( 2354 calls) Called by h_psi: h_psi:vloc : 26.47s CPU 26.91s WALL ( 1216 calls) h_psi:vnl : 3.14s CPU 3.15s WALL ( 1216 calls) add_vuspsi : 1.49s CPU 1.49s WALL ( 1216 calls) General routines calbec : 2.18s CPU 2.16s WALL ( 1528 calls) fft : 0.11s CPU 0.12s WALL ( 263 calls) ffts : 0.03s CPU 0.02s WALL ( 68 calls) fftw : 28.94s CPU 29.42s WALL ( 244416 calls) interpolate : 0.04s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 12.28s CPU 12.43s WALL ( 244747 calls) PWSCF : 54.11s CPU 56.43s WALL This run was terminated on: 20:55: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=