Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:20:42 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 95 54 15 3078 1327 204 Max 96 55 16 3080 1356 206 Sum 3427 1977 565 110849 48339 7381 bravais-lattice index = 14 lattice parameter (alat) = 12.0764 a.u. unit-cell volume = 1109.3272 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.076356 celldm(2)= 1.000000 celldm(3)= 0.696671 celldm(4)= 0.035208 celldm(5)= 0.035208 celldm(6)= 0.425618 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.425618 0.904903 0.000000 ) a(3) = ( 0.024528 0.015569 0.696065 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.470346 -0.024718 ) b(2) = ( 0.000000 1.105091 -0.024718 ) b(3) = ( 0.000000 0.000000 1.436647 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2873294), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5746589), wk = 0.0250000 k( 4) = ( 0.0000000 0.2762727 -0.0061795), wk = 0.0250000 k( 5) = ( 0.0000000 0.2762727 0.2811500), wk = 0.0250000 k( 6) = ( 0.0000000 0.2762727 0.5684794), wk = 0.0250000 k( 7) = ( 0.0000000 0.2762727 -0.5808383), wk = 0.0250000 k( 8) = ( 0.0000000 0.2762727 -0.2935089), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5525454 0.0123589), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5525454 0.2996884), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5525454 0.5870178), wk = 0.0250000 k( 12) = ( 0.2500000 -0.1175866 -0.0061795), wk = 0.0250000 k( 13) = ( 0.2500000 -0.1175866 0.2811500), wk = 0.0250000 k( 14) = ( 0.2500000 -0.1175866 0.5684794), wk = 0.0250000 k( 15) = ( 0.2500000 -0.1175866 -0.5808383), wk = 0.0250000 k( 16) = ( 0.2500000 -0.1175866 -0.2935089), wk = 0.0250000 k( 17) = ( 0.2500000 0.1586861 -0.0123589), wk = 0.0250000 k( 18) = ( 0.2500000 0.1586861 0.2749705), wk = 0.0250000 k( 19) = ( 0.2500000 0.1586861 0.5622999), wk = 0.0250000 k( 20) = ( 0.2500000 0.1586861 -0.5870178), wk = 0.0250000 k( 21) = ( 0.2500000 0.1586861 -0.2996884), wk = 0.0250000 k( 22) = ( 0.2500000 -0.6701320 0.0061795), wk = 0.0250000 k( 23) = ( 0.2500000 -0.6701320 0.2935089), wk = 0.0250000 k( 24) = ( 0.2500000 -0.6701320 0.5808383), wk = 0.0250000 k( 25) = ( 0.2500000 -0.6701320 -0.5684794), wk = 0.0250000 k( 26) = ( 0.2500000 -0.6701320 -0.2811500), wk = 0.0250000 k( 27) = ( 0.2500000 -0.3938593 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.3938593 0.2873294), wk = 0.0250000 k( 29) = ( 0.2500000 -0.3938593 0.5746589), wk = 0.0250000 k( 30) = ( 0.2500000 -0.3938593 -0.5746589), wk = 0.0250000 k( 31) = ( 0.2500000 -0.3938593 -0.2873294), wk = 0.0250000 k( 32) = ( -0.5000000 0.2351732 0.0123589), wk = 0.0125000 k( 33) = ( -0.5000000 0.2351732 0.2996884), wk = 0.0250000 k( 34) = ( -0.5000000 0.2351732 0.5870178), wk = 0.0250000 k( 35) = ( -0.5000000 0.5114459 0.0061795), wk = 0.0250000 k( 36) = ( -0.5000000 0.5114459 0.2935089), wk = 0.0250000 k( 37) = ( -0.5000000 0.5114459 0.5808383), wk = 0.0250000 k( 38) = ( -0.5000000 0.5114459 -0.5684794), wk = 0.0250000 k( 39) = ( -0.5000000 0.5114459 -0.2811500), wk = 0.0250000 k( 40) = ( -0.5000000 -0.3173722 0.0247179), wk = 0.0125000 k( 41) = ( -0.5000000 -0.3173722 0.3120473), wk = 0.0250000 k( 42) = ( -0.5000000 -0.3173722 0.5993767), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0250000 k( 7) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0250000 k( 8) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 10) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 11) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 12) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0250000 k( 13) = ( 0.2500000 -0.0000000 0.2000000), wk = 0.0250000 k( 14) = ( 0.2500000 -0.0000000 0.4000000), wk = 0.0250000 k( 15) = ( 0.2500000 -0.0000000 -0.4000000), wk = 0.0250000 k( 16) = ( 0.2500000 -0.0000000 -0.2000000), wk = 0.0250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 18) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0250000 k( 20) = ( 0.2500000 0.2500000 -0.4000000), wk = 0.0250000 k( 21) = ( 0.2500000 0.2500000 -0.2000000), wk = 0.0250000 k( 22) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0250000 k( 24) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0250000 k( 25) = ( 0.2500000 -0.5000000 -0.4000000), wk = 0.0250000 k( 26) = ( 0.2500000 -0.5000000 -0.2000000), wk = 0.0250000 k( 27) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 28) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0250000 k( 29) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0250000 k( 30) = ( 0.2500000 -0.2500000 -0.4000000), wk = 0.0250000 k( 31) = ( 0.2500000 -0.2500000 -0.2000000), wk = 0.0250000 k( 32) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 33) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 34) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 35) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 36) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0250000 k( 38) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0250000 k( 39) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0250000 k( 40) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 42) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 110849 G-vectors FFT dimensions: ( 72, 72, 50) Smooth grid: 48339 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 368, 70) NL pseudopotentials 0.51 Mb ( 184, 180) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3080) G-vector shells 0.02 Mb ( 2988) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 368, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.38 Mb ( 180, 2, 70) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 57.95413, renormalised to 58.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 19.1 secs total energy = -297.36633621 Ry Harris-Foulkes estimate = -298.33072832 Ry estimated scf accuracy < 1.37038501 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 4.6 total cpu time spent up to now is 31.5 secs total energy = -297.40065842 Ry Harris-Foulkes estimate = -298.33858064 Ry estimated scf accuracy < 2.03406856 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 4.0 total cpu time spent up to now is 41.4 secs total energy = -297.84709176 Ry Harris-Foulkes estimate = -297.90278898 Ry estimated scf accuracy < 0.11869145 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 5.2 total cpu time spent up to now is 53.2 secs total energy = -297.89857080 Ry Harris-Foulkes estimate = -297.90339576 Ry estimated scf accuracy < 0.01235117 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 6.5 total cpu time spent up to now is 65.3 secs total energy = -297.90144975 Ry Harris-Foulkes estimate = -297.90146370 Ry estimated scf accuracy < 0.00011072 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 5.4 total cpu time spent up to now is 79.6 secs total energy = -297.90157341 Ry Harris-Foulkes estimate = -297.90160163 Ry estimated scf accuracy < 0.00007975 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 1.1 total cpu time spent up to now is 86.9 secs total energy = -297.90157623 Ry Harris-Foulkes estimate = -297.90158021 Ry estimated scf accuracy < 0.00001203 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-08, avg # of iterations = 4.0 total cpu time spent up to now is 98.5 secs total energy = -297.90158442 Ry Harris-Foulkes estimate = -297.90158577 Ry estimated scf accuracy < 0.00000420 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-09, avg # of iterations = 1.0 total cpu time spent up to now is 105.7 secs total energy = -297.90158437 Ry Harris-Foulkes estimate = -297.90158466 Ry estimated scf accuracy < 0.00000094 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 4.0 total cpu time spent up to now is 116.9 secs total energy = -297.90158483 Ry Harris-Foulkes estimate = -297.90158489 Ry estimated scf accuracy < 0.00000015 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-10, avg # of iterations = 1.7 total cpu time spent up to now is 124.4 secs total energy = -297.90158484 Ry Harris-Foulkes estimate = -297.90158485 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-11, avg # of iterations = 4.0 total cpu time spent up to now is 136.4 secs total energy = -297.90158485 Ry Harris-Foulkes estimate = -297.90158486 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 1.0 total cpu time spent up to now is 143.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6031 PWs) bands (ev): -21.7714 -21.7714 -21.7185 -21.7185 -17.5749 -17.5749 -16.9763 -16.9763 -16.9399 -16.9399 -16.6084 -16.6084 -12.6446 -12.6446 -6.6328 -6.6328 -6.4045 -6.4045 -5.8913 -5.8913 -5.6986 -5.6986 -5.6912 -5.6912 -5.6313 -5.6313 -5.5422 -5.5422 -5.4632 -5.4632 -3.3520 -3.3520 -2.8791 -2.8791 -2.4662 -2.4662 -2.4148 -2.4148 -1.4859 -1.4859 -1.4247 -1.4247 -0.7160 -0.7160 -0.3999 -0.3999 0.1858 0.1858 1.1627 1.1627 1.6737 1.6737 1.8294 1.8294 3.3657 3.3657 3.7828 3.7828 6.7713 6.7713 6.8999 6.8999 7.2400 7.2400 10.3189 10.3189 10.6545 10.6545 11.1757 11.1757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2873 ( 6033 PWs) bands (ev): -21.7625 -21.7625 -21.7183 -21.7183 -17.5663 -17.5663 -16.9631 -16.9631 -16.9529 -16.9529 -16.6154 -16.6154 -12.6475 -12.6475 -6.6748 -6.6748 -6.4535 -6.4535 -6.0564 -6.0564 -5.9486 -5.9486 -5.6195 -5.6195 -5.5747 -5.5747 -5.4321 -5.4321 -5.3110 -5.3110 -3.3509 -3.3509 -2.7884 -2.7884 -2.5718 -2.5718 -2.5373 -2.5373 -1.5023 -1.5023 -1.4679 -1.4679 -0.6036 -0.6036 -0.5281 -0.5281 0.3680 0.3680 1.1789 1.1789 1.7122 1.7122 1.8553 1.8553 3.3626 3.3626 3.8397 3.8397 6.8909 6.8909 6.9747 6.9747 7.7582 7.7582 9.9513 9.9513 10.5492 10.5492 11.1757 11.1758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5747 ( 6032 PWs) bands (ev): -21.7452 -21.7452 -21.7211 -21.7211 -17.5516 -17.5516 -16.9748 -16.9748 -16.9403 -16.9403 -16.6284 -16.6284 -12.6523 -12.6523 -6.7537 -6.7537 -6.5393 -6.5393 -6.2616 -6.2616 -5.9328 -5.9328 -5.7560 -5.7560 -5.6467 -5.6467 -5.2526 -5.2526 -5.0890 -5.0890 -3.3532 -3.3532 -2.8730 -2.8730 -2.6587 -2.6587 -2.5706 -2.5706 -1.5383 -1.5383 -1.5054 -1.5054 -0.6629 -0.6629 -0.4821 -0.4821 0.5784 0.5784 1.2048 1.2048 1.7719 1.7719 1.8993 1.8993 3.3942 3.3942 3.9068 3.9068 7.0992 7.0992 7.1142 7.1142 9.0289 9.0289 9.5935 9.5935 10.1714 10.1714 10.6080 10.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2763-0.0062 ( 6033 PWs) bands (ev): -21.7656 -21.7656 -21.7232 -21.7232 -17.5822 -17.5822 -16.9782 -16.9782 -16.9419 -16.9419 -16.6001 -16.6001 -12.6442 -12.6442 -6.6165 -6.6165 -6.4251 -6.4251 -5.9464 -5.9464 -5.8165 -5.8165 -5.6345 -5.6345 -5.5590 -5.5590 -5.4831 -5.4831 -5.3644 -5.3644 -3.3860 -3.3860 -2.7780 -2.7780 -2.6087 -2.6087 -2.4251 -2.4251 -1.5746 -1.5746 -1.4707 -1.4707 -0.7491 -0.7491 -0.3332 -0.3332 0.1754 0.1754 1.1118 1.1118 1.7612 1.7612 1.7768 1.7768 3.3284 3.3284 3.8644 3.8644 6.7714 6.7714 6.8636 6.8636 7.7009 7.7009 9.9647 9.9647 10.7863 10.7863 10.9992 10.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2763 0.2811 ( 6034 PWs) bands (ev): -21.7576 -21.7576 -21.7223 -21.7223 -17.5710 -17.5710 -16.9689 -16.9689 -16.9516 -16.9516 -16.6101 -16.6101 -12.6461 -12.6461 -6.6524 -6.6524 -6.4815 -6.4815 -6.0529 -6.0529 -5.8848 -5.8848 -5.6801 -5.6801 -5.5821 -5.5821 -5.4620 -5.4620 -5.1893 -5.1893 -3.3898 -3.3898 -2.6998 -2.6998 -2.6471 -2.6471 -2.5644 -2.5644 -1.6130 -1.6130 -1.4544 -1.4544 -0.6205 -0.6205 -0.4631 -0.4631 0.2975 0.2975 1.1306 1.1306 1.7642 1.7642 1.8039 1.8039 3.3613 3.3613 3.9269 3.9269 6.8832 6.8832 6.9625 6.9625 8.1041 8.1041 10.2506 10.2506 10.4827 10.4827 10.9722 10.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2763 0.5685 ( 6037 PWs) bands (ev): -21.7423 -21.7423 -21.7231 -21.7231 -17.5478 -17.5478 -16.9734 -16.9734 -16.9506 -16.9506 -16.6297 -16.6297 -12.6489 -12.6489 -6.6949 -6.6949 -6.5656 -6.5656 -6.1441 -6.1441 -5.9321 -5.9321 -5.7335 -5.7335 -5.6557 -5.6557 -5.3315 -5.3315 -5.1916 -5.1916 -3.3858 -3.3858 -2.8333 -2.8333 -2.6313 -2.6313 -2.5840 -2.5840 -1.5735 -1.5735 -1.4589 -1.4589 -0.6979 -0.6979 -0.3939 -0.3939 0.4854 0.4854 1.1462 1.1462 1.7907 1.7907 1.8216 1.8216 3.4032 3.4032 3.9703 3.9703 7.0561 7.0561 7.1393 7.1393 9.2343 9.2343 9.8348 9.8348 10.3202 10.3202 10.7263 10.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2763-0.5808 ( 6040 PWs) bands (ev): -21.7425 -21.7425 -21.7230 -21.7230 -17.5450 -17.5450 -16.9772 -16.9772 -16.9489 -16.9489 -16.6312 -16.6312 -12.6487 -12.6487 -6.6786 -6.6786 -6.5641 -6.5641 -6.1059 -6.1059 -5.9221 -5.9221 -5.7461 -5.7461 -5.6382 -5.6382 -5.4248 -5.4248 -5.1879 -5.1879 -3.3923 -3.3923 -2.8449 -2.8449 -2.6604 -2.6604 -2.5533 -2.5533 -1.5173 -1.5173 -1.4640 -1.4640 -0.7183 -0.7183 -0.3855 -0.3855 0.5189 0.5189 1.1359 1.1359 1.7582 1.7582 1.8561 1.8561 3.3828 3.3828 3.9459 3.9459 7.0395 7.0395 7.1407 7.1407 9.2949 9.2949 9.7573 9.7573 10.3220 10.3220 10.8810 10.8810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2763-0.2935 ( 6041 PWs) bands (ev): -21.7578 -21.7578 -21.7222 -21.7222 -17.5669 -17.5669 -16.9685 -16.9685 -16.9551 -16.9551 -16.6122 -16.6122 -12.6458 -12.6458 -6.6280 -6.6280 -6.4759 -6.4759 -5.9800 -5.9800 -5.8306 -5.8306 -5.7242 -5.7242 -5.5918 -5.5918 -5.5154 -5.5154 -5.2759 -5.2759 -3.3975 -3.3975 -2.7493 -2.7493 -2.6060 -2.6060 -2.5593 -2.5593 -1.5451 -1.5451 -1.4587 -1.4587 -0.6021 -0.6021 -0.5122 -0.5122 0.3713 0.3713 1.1147 1.1147 1.7439 1.7439 1.8304 1.8304 3.3210 3.3210 3.8886 3.8886 6.8587 6.8587 6.9629 6.9629 8.2171 8.2171 9.7339 9.7339 10.7603 10.7603 11.1621 11.1621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5525 0.0124 ( 6054 PWs) bands (ev): -21.7581 -21.7581 -21.7297 -21.7297 -17.5897 -17.5897 -16.9800 -16.9800 -16.9435 -16.9435 -16.5921 -16.5921 -12.6438 -12.6438 -6.5976 -6.5976 -6.4541 -6.4541 -5.9844 -5.9844 -5.8216 -5.8216 -5.6583 -5.6583 -5.5372 -5.5372 -5.4494 -5.4494 -5.2213 -5.2213 -3.4401 -3.4401 -2.7422 -2.7422 -2.6133 -2.6133 -2.4683 -2.4683 -1.7373 -1.7373 -1.4642 -1.4642 -0.7950 -0.7950 -0.2483 -0.2483 0.1489 0.1489 1.0758 1.0758 1.7042 1.7042 1.8626 1.8626 3.2909 3.2909 3.9428 3.9428 6.7650 6.7650 6.8327 6.8327 8.5780 8.5780 9.1426 9.1426 10.6320 10.6320 10.7453 10.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5525 0.2997 ( 6020 PWs) bands (ev): -21.7514 -21.7514 -21.7276 -21.7276 -17.5717 -17.5717 -16.9737 -16.9737 -16.9540 -16.9540 -16.6070 -16.6070 -12.6443 -12.6443 -6.5963 -6.5963 -6.5059 -6.5059 -5.9708 -5.9708 -5.8636 -5.8636 -5.7105 -5.7105 -5.6069 -5.6069 -5.3935 -5.3935 -5.2932 -5.2932 -3.4326 -3.4326 -2.7051 -2.7051 -2.6496 -2.6496 -2.5567 -2.5567 -1.6450 -1.6450 -1.4776 -1.4776 -0.6331 -0.6331 -0.4266 -0.4266 0.2987 0.2987 1.0794 1.0794 1.7032 1.7032 1.8656 1.8656 3.3177 3.3177 3.9739 3.9739 6.8523 6.8523 6.9556 6.9556 8.8665 8.8665 9.4968 9.4968 10.6661 10.6661 10.9391 10.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5525 0.5870 ( 6045 PWs) bands (ev): -21.7389 -21.7389 -21.7257 -21.7257 -17.5410 -17.5410 -16.9772 -16.9772 -16.9579 -16.9579 -16.6326 -16.6326 -12.6453 -12.6453 -6.6013 -6.6013 -6.5852 -6.5852 -5.9956 -5.9956 -5.8723 -5.8723 -5.7301 -5.7301 -5.6645 -5.6645 -5.5325 -5.5325 -5.2972 -5.2972 -3.4208 -3.4208 -2.8228 -2.8228 -2.7029 -2.7029 -2.4913 -2.4913 -1.5221 -1.5221 -1.4323 -1.4323 -0.7716 -0.7716 -0.2742 -0.2742 0.4085 0.4085 1.0879 1.0879 1.6818 1.6818 1.8660 1.8660 3.3926 3.3926 4.0061 4.0061 6.9979 6.9979 7.1645 7.1645 9.6528 9.6528 10.1763 10.1763 10.2290 10.2290 10.9387 10.9387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1176-0.0062 ( 6033 PWs) bands (ev): -21.7656 -21.7656 -21.7232 -21.7232 -17.5822 -17.5822 -16.9782 -16.9782 -16.9419 -16.9419 -16.6001 -16.6001 -12.6442 -12.6442 -6.6165 -6.6165 -6.4251 -6.4251 -5.9464 -5.9464 -5.8165 -5.8165 -5.6345 -5.6345 -5.5590 -5.5590 -5.4831 -5.4831 -5.3644 -5.3644 -3.3860 -3.3860 -2.7780 -2.7780 -2.6087 -2.6087 -2.4251 -2.4251 -1.5746 -1.5746 -1.4707 -1.4707 -0.7491 -0.7491 -0.3332 -0.3332 0.1754 0.1754 1.1118 1.1118 1.7612 1.7612 1.7768 1.7768 3.3284 3.3284 3.8644 3.8644 6.7714 6.7714 6.8636 6.8636 7.7009 7.7009 9.9647 9.9647 10.7863 10.7863 10.9992 10.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1176 0.2811 ( 6034 PWs) bands (ev): -21.7576 -21.7576 -21.7223 -21.7223 -17.5710 -17.5710 -16.9689 -16.9689 -16.9516 -16.9516 -16.6101 -16.6101 -12.6461 -12.6461 -6.6524 -6.6524 -6.4815 -6.4815 -6.0529 -6.0529 -5.8848 -5.8848 -5.6801 -5.6801 -5.5821 -5.5821 -5.4620 -5.4620 -5.1893 -5.1893 -3.3898 -3.3898 -2.6998 -2.6998 -2.6471 -2.6471 -2.5644 -2.5644 -1.6130 -1.6130 -1.4544 -1.4544 -0.6205 -0.6205 -0.4631 -0.4631 0.2975 0.2975 1.1306 1.1306 1.7642 1.7642 1.8039 1.8039 3.3613 3.3613 3.9269 3.9269 6.8831 6.8831 6.9625 6.9625 8.1041 8.1041 10.2506 10.2506 10.4827 10.4827 10.9722 10.9722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1176 0.5685 ( 6037 PWs) bands (ev): -21.7423 -21.7423 -21.7231 -21.7231 -17.5478 -17.5478 -16.9734 -16.9734 -16.9506 -16.9506 -16.6297 -16.6297 -12.6489 -12.6489 -6.6949 -6.6949 -6.5656 -6.5656 -6.1441 -6.1441 -5.9321 -5.9321 -5.7335 -5.7335 -5.6557 -5.6557 -5.3315 -5.3315 -5.1916 -5.1916 -3.3858 -3.3858 -2.8333 -2.8333 -2.6313 -2.6313 -2.5840 -2.5840 -1.5735 -1.5735 -1.4589 -1.4589 -0.6979 -0.6979 -0.3939 -0.3939 0.4854 0.4854 1.1462 1.1462 1.7907 1.7907 1.8216 1.8216 3.4032 3.4032 3.9703 3.9703 7.0561 7.0561 7.1393 7.1393 9.2343 9.2343 9.8348 9.8348 10.3202 10.3202 10.7263 10.7263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1176-0.5808 ( 6040 PWs) bands (ev): -21.7425 -21.7425 -21.7230 -21.7230 -17.5450 -17.5450 -16.9772 -16.9772 -16.9489 -16.9489 -16.6312 -16.6312 -12.6487 -12.6487 -6.6786 -6.6786 -6.5641 -6.5641 -6.1059 -6.1059 -5.9221 -5.9221 -5.7461 -5.7461 -5.6382 -5.6382 -5.4248 -5.4248 -5.1879 -5.1879 -3.3923 -3.3923 -2.8449 -2.8449 -2.6604 -2.6604 -2.5533 -2.5533 -1.5172 -1.5172 -1.4640 -1.4640 -0.7183 -0.7183 -0.3855 -0.3855 0.5189 0.5189 1.1359 1.1359 1.7582 1.7582 1.8561 1.8561 3.3828 3.3828 3.9459 3.9459 7.0395 7.0395 7.1407 7.1407 9.2949 9.2949 9.7573 9.7573 10.3220 10.3220 10.8810 10.8810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1176-0.2935 ( 6041 PWs) bands (ev): -21.7578 -21.7578 -21.7222 -21.7222 -17.5669 -17.5669 -16.9685 -16.9685 -16.9551 -16.9551 -16.6122 -16.6122 -12.6458 -12.6458 -6.6280 -6.6280 -6.4759 -6.4759 -5.9800 -5.9800 -5.8306 -5.8306 -5.7242 -5.7242 -5.5918 -5.5918 -5.5154 -5.5154 -5.2759 -5.2759 -3.3975 -3.3975 -2.7493 -2.7493 -2.6060 -2.6060 -2.5593 -2.5593 -1.5451 -1.5451 -1.4587 -1.4587 -0.6021 -0.6021 -0.5122 -0.5122 0.3713 0.3713 1.1147 1.1147 1.7439 1.7439 1.8304 1.8304 3.3210 3.3210 3.8886 3.8886 6.8587 6.8587 6.9629 6.9629 8.2171 8.2171 9.7339 9.7339 10.7603 10.7603 11.1622 11.1623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1587-0.0124 ( 6026 PWs) bands (ev): -21.7628 -21.7628 -21.7254 -21.7254 -17.5797 -17.5797 -16.9903 -16.9903 -16.9416 -16.9416 -16.5936 -16.5936 -12.6448 -12.6448 -6.5889 -6.5889 -6.4263 -6.4263 -5.8932 -5.8932 -5.7759 -5.7759 -5.6226 -5.6226 -5.5578 -5.5578 -5.5003 -5.5003 -5.4580 -5.4580 -3.4392 -3.4392 -2.8421 -2.8421 -2.5163 -2.5163 -2.4419 -2.4419 -1.5494 -1.5494 -1.4109 -1.4109 -0.6897 -0.6897 -0.3454 -0.3454 0.0781 0.0781 1.1872 1.1872 1.6444 1.6444 1.7411 1.7411 3.3364 3.3364 3.7451 3.7451 6.8267 6.8267 6.8343 6.8343 7.7882 7.7882 9.7193 9.7193 10.8341 10.8341 11.0978 11.0978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1587 0.2750 ( 6033 PWs) bands (ev): -21.7552 -21.7552 -21.7241 -21.7241 -17.5724 -17.5724 -16.9770 -16.9770 -16.9528 -16.9528 -16.6010 -16.6010 -12.6481 -12.6481 -6.6554 -6.6554 -6.4640 -6.4640 -6.0788 -6.0788 -5.9227 -5.9227 -5.6151 -5.6151 -5.6002 -5.6002 -5.3654 -5.3654 -5.2201 -5.2201 -3.4501 -3.4501 -2.7015 -2.7015 -2.6207 -2.6207 -2.6035 -2.6035 -1.6015 -1.6015 -1.4498 -1.4498 -0.5621 -0.5621 -0.4266 -0.4266 0.1927 0.1927 1.2109 1.2109 1.6885 1.6885 1.7647 1.7647 3.3413 3.3413 3.8209 3.8209 6.9091 6.9091 6.9556 6.9556 8.1225 8.1225 10.1509 10.1509 10.6704 10.6704 11.0574 11.0574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1587 0.5623 ( 6041 PWs) bands (ev): -21.7408 -21.7408 -21.7239 -21.7239 -17.5512 -17.5512 -16.9821 -16.9821 -16.9503 -16.9503 -16.6187 -16.6187 -12.6526 -12.6526 -6.7106 -6.7106 -6.5430 -6.5430 -6.1900 -6.1900 -5.9140 -5.9140 -5.7415 -5.7415 -5.6386 -5.6386 -5.2889 -5.2889 -5.1202 -5.1202 -3.4461 -3.4461 -2.9107 -2.9107 -2.6495 -2.6495 -2.5682 -2.5682 -1.5305 -1.5305 -1.5187 -1.5187 -0.6097 -0.6097 -0.3767 -0.3767 0.4508 0.4508 1.2117 1.2117 1.7358 1.7358 1.8404 1.8404 3.3156 3.3156 3.8289 3.8289 7.0535 7.0535 7.1319 7.1319 9.1275 9.1275 10.0128 10.0128 10.5395 10.5395 10.8653 10.8653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1587-0.5870 ( 6048 PWs) bands (ev): -21.7411 -21.7411 -21.7237 -21.7237 -17.5455 -17.5455 -16.9888 -16.9888 -16.9480 -16.9480 -16.6215 -16.6215 -12.6521 -12.6521 -6.6792 -6.6792 -6.5400 -6.5400 -6.1231 -6.1231 -5.8958 -5.8958 -5.7476 -5.7476 -5.6100 -5.6100 -5.4040 -5.4040 -5.1995 -5.1995 -3.4512 -3.4512 -2.9416 -2.9416 -2.6004 -2.6004 -2.5705 -2.5705 -1.5446 -1.5446 -1.4371 -1.4371 -0.6556 -0.6556 -0.3500 -0.3500 0.5194 0.5194 1.1887 1.1887 1.7196 1.7196 1.8614 1.8614 3.2775 3.2775 3.7793 3.7793 7.0611 7.0611 7.1047 7.1047 9.3444 9.3444 9.8617 9.8617 10.1211 10.1211 11.2215 11.2215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1587-0.2997 ( 6028 PWs) bands (ev): -21.7554 -21.7554 -21.7239 -21.7239 -17.5640 -17.5640 -16.9737 -16.9737 -16.9629 -16.9629 -16.6050 -16.6050 -12.6474 -12.6474 -6.5973 -6.5973 -6.4669 -6.4669 -5.9213 -5.9213 -5.8037 -5.8037 -5.6636 -5.6636 -5.6132 -5.6132 -5.5462 -5.5462 -5.3929 -5.3929 -3.4212 -3.4212 -2.8882 -2.8882 -2.5521 -2.5521 -2.5065 -2.5065 -1.4772 -1.4772 -1.4612 -1.4612 -0.5507 -0.5507 -0.5098 -0.5098 0.3442 0.3442 1.1771 1.1771 1.6679 1.6679 1.7988 1.7988 3.2647 3.2647 3.7446 3.7446 6.9117 6.9117 6.9163 6.9163 8.3583 8.3583 9.5304 9.5304 10.6234 10.6234 11.5154 11.5155 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6701 0.0062 ( 6037 PWs) bands (ev): -21.7538 -21.7538 -21.7334 -21.7334 -17.5873 -17.5873 -16.9916 -16.9916 -16.9434 -16.9434 -16.5859 -16.5859 -12.6445 -12.6445 -6.5608 -6.5608 -6.4699 -6.4699 -5.9253 -5.9253 -5.7955 -5.7955 -5.6648 -5.6648 -5.5663 -5.5663 -5.4176 -5.4176 -5.2996 -5.2996 -3.4895 -3.4895 -2.7323 -2.7323 -2.6827 -2.6827 -2.4355 -2.4355 -1.5742 -1.5742 -1.5160 -1.5160 -0.7384 -0.7384 -0.2459 -0.2459 0.0452 0.0452 1.1303 1.1303 1.6781 1.6781 1.7582 1.7582 3.3026 3.3026 3.8202 3.8202 6.7845 6.7845 6.8355 6.8355 8.5456 8.5456 9.4210 9.4210 10.3108 10.3108 11.0189 11.0190 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6701 0.2935 ( 6025 PWs) bands (ev): -21.7476 -21.7476 -21.7307 -21.7307 -17.5731 -17.5731 -16.9808 -16.9808 -16.9562 -16.9562 -16.5980 -16.5980 -12.6463 -12.6463 -6.5962 -6.5962 -6.5043 -6.5043 -5.9858 -5.9858 -5.8731 -5.8731 -5.6730 -5.6730 -5.6098 -5.6098 -5.3703 -5.3703 -5.2606 -5.2606 -3.4931 -3.4931 -2.7025 -2.7025 -2.6586 -2.6586 -2.5806 -2.5806 -1.6015 -1.6015 -1.4866 -1.4866 -0.5551 -0.5551 -0.4222 -0.4222 0.1987 0.1987 1.1413 1.1413 1.6986 1.6986 1.7759 1.7759 3.3034 3.3034 3.8627 3.8627 6.8788 6.8788 6.9464 6.9464 8.7369 8.7369 9.8663 9.8663 10.5521 10.5521 10.9549 10.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6701 0.5808 ( 6034 PWs) bands (ev): -21.7367 -21.7367 -21.7273 -21.7273 -17.5444 -17.5444 -16.9846 -16.9846 -16.9591 -16.9591 -16.6214 -16.6214 -12.6490 -12.6490 -6.6254 -6.6254 -6.5627 -6.5627 -6.0191 -6.0191 -5.9271 -5.9271 -5.7197 -5.7197 -5.6394 -5.6394 -5.3878 -5.3878 -5.3066 -5.3066 -3.4679 -3.4679 -2.9060 -2.9060 -2.6532 -2.6532 -2.5367 -2.5367 -1.5152 -1.5152 -1.4647 -1.4647 -0.6693 -0.6693 -0.2737 -0.2737 0.3841 0.3841 1.1421 1.1421 1.7294 1.7294 1.7884 1.7884 3.3061 3.3061 3.8678 3.8678 7.0456 7.0456 7.1052 7.1052 9.4557 9.4558 10.2792 10.2792 10.7215 10.7215 11.0765 11.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6701-0.5685 ( 6051 PWs) bands (ev): -21.7368 -21.7368 -21.7272 -21.7272 -17.5415 -17.5415 -16.9881 -16.9881 -16.9579 -16.9579 -16.6228 -16.6228 -12.6488 -12.6488 -6.6016 -6.6016 -6.5623 -6.5623 -5.9740 -5.9740 -5.8926 -5.8926 -5.7532 -5.7532 -5.6434 -5.6434 -5.4721 -5.4721 -5.3116 -5.3116 -3.4628 -3.4628 -2.9269 -2.9269 -2.6719 -2.6719 -2.5051 -2.5051 -1.4822 -1.4822 -1.4583 -1.4583 -0.6944 -0.6944 -0.2559 -0.2559 0.4169 0.4169 1.1315 1.1315 1.7221 1.7221 1.7914 1.7914 3.2875 3.2875 3.8470 3.8470 7.0484 7.0484 7.0903 7.0903 9.7425 9.7425 10.0273 10.0273 10.4013 10.4013 11.0761 11.0761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6701-0.2811 ( 6035 PWs) bands (ev): -21.7478 -21.7478 -21.7306 -21.7306 -17.5689 -17.5689 -16.9792 -16.9792 -16.9612 -16.9612 -16.6000 -16.6000 -12.6460 -12.6460 -6.5606 -6.5606 -6.5012 -6.5012 -5.8911 -5.8911 -5.8405 -5.8405 -5.6898 -5.6898 -5.6452 -5.6452 -5.4422 -5.4422 -5.3473 -5.3473 -3.4793 -3.4793 -2.7692 -2.7692 -2.6148 -2.6148 -2.5686 -2.5686 -1.5225 -1.5225 -1.5094 -1.5094 -0.5660 -0.5660 -0.4430 -0.4430 0.2765 0.2765 1.1257 1.1257 1.7083 1.7083 1.7651 1.7651 3.2637 3.2637 3.8306 3.8306 6.8880 6.8880 6.9169 6.9169 9.0099 9.0099 9.5760 9.5760 10.2912 10.2912 11.0865 11.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3939-0.0000 ( 6038 PWs) bands (ev): -21.7582 -21.7582 -21.7296 -21.7296 -17.5897 -17.5897 -16.9796 -16.9796 -16.9440 -16.9440 -16.5920 -16.5920 -12.6438 -12.6438 -6.5930 -6.5930 -6.4632 -6.4632 -5.9344 -5.9344 -5.8962 -5.8962 -5.6355 -5.6355 -5.5593 -5.5593 -5.3891 -5.3891 -5.2493 -5.2493 -3.4499 -3.4499 -2.7519 -2.7519 -2.6154 -2.6154 -2.4477 -2.4477 -1.7273 -1.7273 -1.4819 -1.4819 -0.7817 -0.7817 -0.2661 -0.2661 0.1576 0.1576 1.0741 1.0741 1.7068 1.7068 1.8657 1.8657 3.2931 3.2931 3.9347 3.9347 6.7797 6.7797 6.8184 6.8184 8.3662 8.3662 9.9609 9.9609 9.9786 9.9786 10.8261 10.8261 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3939 0.2873 ( 6039 PWs) bands (ev): -21.7514 -21.7514 -21.7275 -21.7275 -17.5718 -17.5718 -16.9727 -16.9727 -16.9551 -16.9551 -16.6069 -16.6069 -12.6443 -12.6443 -6.5937 -6.5937 -6.5116 -6.5116 -5.9605 -5.9605 -5.8585 -5.8585 -5.6890 -5.6890 -5.6360 -5.6360 -5.4490 -5.4490 -5.2397 -5.2397 -3.4380 -3.4380 -2.6933 -2.6933 -2.6423 -2.6423 -2.5760 -2.5760 -1.6270 -1.6270 -1.4973 -1.4973 -0.5757 -0.5757 -0.4883 -0.4883 0.3084 0.3084 1.0784 1.0784 1.7061 1.7061 1.8653 1.8653 3.3184 3.3184 3.9687 3.9687 6.8652 6.8652 6.9412 6.9412 8.7490 8.7490 9.9041 9.9041 10.3495 10.3495 10.9763 10.9763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3939 0.5747 ( 6043 PWs) bands (ev): -21.7389 -21.7389 -21.7257 -21.7257 -17.5409 -17.5409 -16.9755 -16.9755 -16.9598 -16.9598 -16.6324 -16.6324 -12.6453 -12.6453 -6.6021 -6.6021 -6.5812 -6.5812 -5.9926 -5.9926 -5.8690 -5.8690 -5.7348 -5.7348 -5.6858 -5.6858 -5.5223 -5.5223 -5.2932 -5.2932 -3.4129 -3.4129 -2.8290 -2.8290 -2.6994 -2.6994 -2.4895 -2.4895 -1.5428 -1.5428 -1.4284 -1.4284 -0.7326 -0.7326 -0.3146 -0.3146 0.4251 0.4251 1.0866 1.0866 1.7020 1.7020 1.8435 1.8435 3.3913 3.3913 4.0068 4.0068 7.0115 7.0115 7.1468 7.1468 9.6499 9.6499 10.0248 10.0248 10.4562 10.4562 10.9374 10.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3939-0.5747 ( 6043 PWs) bands (ev): -21.7389 -21.7389 -21.7257 -21.7257 -17.5409 -17.5409 -16.9755 -16.9755 -16.9598 -16.9598 -16.6324 -16.6324 -12.6453 -12.6453 -6.6021 -6.6021 -6.5812 -6.5812 -5.9926 -5.9926 -5.8690 -5.8690 -5.7349 -5.7349 -5.6858 -5.6858 -5.5223 -5.5223 -5.2932 -5.2932 -3.4129 -3.4129 -2.8290 -2.8290 -2.6994 -2.6994 -2.4895 -2.4895 -1.5428 -1.5428 -1.4284 -1.4284 -0.7326 -0.7326 -0.3146 -0.3146 0.4251 0.4251 1.0866 1.0866 1.7020 1.7020 1.8435 1.8435 3.3913 3.3913 4.0068 4.0068 7.0115 7.0115 7.1468 7.1468 9.6499 9.6499 10.0248 10.0248 10.4562 10.4562 10.9374 10.9374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3939-0.2873 ( 6039 PWs) bands (ev): -21.7514 -21.7514 -21.7275 -21.7275 -17.5718 -17.5718 -16.9727 -16.9727 -16.9551 -16.9551 -16.6069 -16.6069 -12.6443 -12.6443 -6.5937 -6.5937 -6.5116 -6.5116 -5.9605 -5.9605 -5.8585 -5.8585 -5.6891 -5.6891 -5.6360 -5.6360 -5.4490 -5.4490 -5.2397 -5.2397 -3.4380 -3.4380 -2.6933 -2.6933 -2.6423 -2.6423 -2.5760 -2.5760 -1.6270 -1.6270 -1.4974 -1.4974 -0.5757 -0.5757 -0.4883 -0.4883 0.3084 0.3084 1.0784 1.0784 1.7061 1.7061 1.8653 1.8653 3.3184 3.3184 3.9687 3.9687 6.8652 6.8652 6.9412 6.9412 8.7490 8.7490 9.9041 9.9041 10.3495 10.3495 10.9763 10.9763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2352 0.0124 ( 6054 PWs) bands (ev): -21.7581 -21.7581 -21.7297 -21.7297 -17.5897 -17.5897 -16.9800 -16.9800 -16.9435 -16.9435 -16.5921 -16.5921 -12.6438 -12.6438 -6.5976 -6.5976 -6.4541 -6.4541 -5.9844 -5.9844 -5.8216 -5.8216 -5.6583 -5.6583 -5.5372 -5.5372 -5.4494 -5.4494 -5.2213 -5.2213 -3.4401 -3.4401 -2.7422 -2.7422 -2.6133 -2.6133 -2.4683 -2.4683 -1.7373 -1.7373 -1.4642 -1.4642 -0.7950 -0.7950 -0.2483 -0.2483 0.1489 0.1489 1.0758 1.0758 1.7042 1.7042 1.8626 1.8626 3.2909 3.2909 3.9428 3.9428 6.7650 6.7650 6.8327 6.8327 8.5780 8.5780 9.1426 9.1426 10.6320 10.6320 10.7453 10.7453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2352 0.2997 ( 6020 PWs) bands (ev): -21.7514 -21.7514 -21.7276 -21.7276 -17.5717 -17.5717 -16.9737 -16.9737 -16.9540 -16.9540 -16.6070 -16.6070 -12.6443 -12.6443 -6.5963 -6.5963 -6.5059 -6.5059 -5.9708 -5.9708 -5.8636 -5.8636 -5.7105 -5.7105 -5.6069 -5.6069 -5.3935 -5.3935 -5.2932 -5.2932 -3.4326 -3.4326 -2.7051 -2.7051 -2.6496 -2.6496 -2.5567 -2.5567 -1.6450 -1.6450 -1.4776 -1.4776 -0.6331 -0.6331 -0.4267 -0.4267 0.2987 0.2987 1.0794 1.0794 1.7032 1.7032 1.8656 1.8656 3.3177 3.3177 3.9739 3.9739 6.8523 6.8523 6.9556 6.9556 8.8665 8.8665 9.4968 9.4968 10.6661 10.6661 10.9391 10.9391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2352 0.5870 ( 6045 PWs) bands (ev): -21.7389 -21.7389 -21.7257 -21.7257 -17.5410 -17.5410 -16.9772 -16.9772 -16.9579 -16.9579 -16.6326 -16.6326 -12.6453 -12.6453 -6.6013 -6.6013 -6.5852 -6.5852 -5.9956 -5.9956 -5.8723 -5.8723 -5.7301 -5.7301 -5.6645 -5.6645 -5.5325 -5.5325 -5.2972 -5.2972 -3.4208 -3.4208 -2.8228 -2.8228 -2.7029 -2.7029 -2.4913 -2.4913 -1.5221 -1.5221 -1.4323 -1.4323 -0.7716 -0.7716 -0.2742 -0.2742 0.4085 0.4085 1.0879 1.0879 1.6818 1.6818 1.8660 1.8660 3.3926 3.3926 4.0061 4.0061 6.9979 6.9979 7.1645 7.1645 9.6528 9.6528 10.1763 10.1763 10.2290 10.2290 10.9387 10.9387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5114 0.0062 ( 6037 PWs) bands (ev): -21.7538 -21.7538 -21.7334 -21.7334 -17.5873 -17.5873 -16.9916 -16.9916 -16.9434 -16.9434 -16.5859 -16.5859 -12.6445 -12.6445 -6.5608 -6.5608 -6.4699 -6.4699 -5.9253 -5.9253 -5.7955 -5.7955 -5.6648 -5.6648 -5.5663 -5.5663 -5.4176 -5.4176 -5.2996 -5.2996 -3.4895 -3.4895 -2.7323 -2.7323 -2.6827 -2.6827 -2.4355 -2.4355 -1.5743 -1.5743 -1.5159 -1.5159 -0.7384 -0.7384 -0.2459 -0.2459 0.0452 0.0452 1.1303 1.1303 1.6781 1.6781 1.7582 1.7582 3.3026 3.3026 3.8202 3.8202 6.7845 6.7845 6.8355 6.8355 8.5456 8.5456 9.4210 9.4210 10.3108 10.3108 11.0186 11.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5114 0.2935 ( 6025 PWs) bands (ev): -21.7476 -21.7476 -21.7307 -21.7307 -17.5731 -17.5731 -16.9808 -16.9808 -16.9562 -16.9562 -16.5980 -16.5980 -12.6463 -12.6463 -6.5962 -6.5962 -6.5043 -6.5043 -5.9858 -5.9858 -5.8731 -5.8731 -5.6730 -5.6730 -5.6098 -5.6098 -5.3703 -5.3703 -5.2606 -5.2606 -3.4931 -3.4931 -2.7025 -2.7025 -2.6586 -2.6586 -2.5806 -2.5806 -1.6015 -1.6015 -1.4866 -1.4866 -0.5551 -0.5551 -0.4222 -0.4222 0.1987 0.1987 1.1413 1.1413 1.6986 1.6986 1.7759 1.7759 3.3034 3.3034 3.8627 3.8627 6.8788 6.8788 6.9465 6.9465 8.7369 8.7369 9.8663 9.8663 10.5521 10.5521 10.9549 10.9549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5114 0.5808 ( 6034 PWs) bands (ev): -21.7367 -21.7367 -21.7273 -21.7273 -17.5444 -17.5444 -16.9846 -16.9846 -16.9591 -16.9591 -16.6214 -16.6214 -12.6490 -12.6490 -6.6254 -6.6254 -6.5627 -6.5627 -6.0191 -6.0191 -5.9271 -5.9271 -5.7197 -5.7197 -5.6394 -5.6394 -5.3878 -5.3878 -5.3066 -5.3066 -3.4679 -3.4679 -2.9060 -2.9060 -2.6532 -2.6532 -2.5367 -2.5367 -1.5152 -1.5152 -1.4647 -1.4647 -0.6693 -0.6693 -0.2737 -0.2737 0.3841 0.3841 1.1421 1.1421 1.7294 1.7294 1.7883 1.7883 3.3061 3.3061 3.8678 3.8678 7.0456 7.0456 7.1052 7.1052 9.4558 9.4558 10.2792 10.2792 10.7215 10.7215 11.0765 11.0765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5114-0.5685 ( 6051 PWs) bands (ev): -21.7368 -21.7368 -21.7272 -21.7272 -17.5415 -17.5415 -16.9881 -16.9881 -16.9579 -16.9579 -16.6228 -16.6228 -12.6488 -12.6488 -6.6016 -6.6016 -6.5623 -6.5623 -5.9740 -5.9740 -5.8926 -5.8926 -5.7532 -5.7532 -5.6434 -5.6434 -5.4721 -5.4721 -5.3116 -5.3116 -3.4628 -3.4628 -2.9269 -2.9269 -2.6719 -2.6719 -2.5051 -2.5051 -1.4822 -1.4822 -1.4583 -1.4583 -0.6944 -0.6944 -0.2559 -0.2559 0.4169 0.4169 1.1315 1.1315 1.7221 1.7221 1.7914 1.7914 3.2875 3.2875 3.8470 3.8470 7.0484 7.0484 7.0903 7.0903 9.7425 9.7425 10.0273 10.0273 10.4013 10.4013 11.0761 11.0761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5114-0.2811 ( 6035 PWs) bands (ev): -21.7478 -21.7478 -21.7306 -21.7306 -17.5689 -17.5689 -16.9793 -16.9793 -16.9612 -16.9612 -16.6000 -16.6000 -12.6460 -12.6460 -6.5606 -6.5606 -6.5012 -6.5012 -5.8911 -5.8911 -5.8405 -5.8405 -5.6898 -5.6898 -5.6452 -5.6452 -5.4422 -5.4422 -5.3473 -5.3473 -3.4793 -3.4793 -2.7692 -2.7692 -2.6148 -2.6148 -2.5686 -2.5686 -1.5225 -1.5225 -1.5094 -1.5094 -0.5660 -0.5660 -0.4430 -0.4430 0.2765 0.2765 1.1257 1.1257 1.7083 1.7083 1.7651 1.7651 3.2637 3.2637 3.8306 3.8306 6.8880 6.8880 6.9169 6.9169 9.0099 9.0099 9.5760 9.5760 10.2912 10.2912 11.0865 11.0865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3174 0.0247 ( 6044 PWs) bands (ev): -21.7457 -21.7457 -21.7409 -21.7409 -17.5847 -17.5847 -17.0034 -17.0034 -16.9431 -16.9431 -16.5799 -16.5799 -12.6452 -12.6452 -6.5174 -6.5174 -6.4867 -6.4867 -5.8893 -5.8893 -5.7269 -5.7269 -5.6823 -5.6823 -5.5505 -5.5505 -5.4552 -5.4552 -5.3660 -5.3660 -3.5526 -3.5526 -2.7498 -2.7498 -2.5627 -2.5627 -2.5382 -2.5382 -1.5898 -1.5898 -1.3966 -1.3966 -0.6676 -0.6676 -0.2254 -0.2254 -0.0966 -0.0966 1.2191 1.2191 1.6242 1.6242 1.6495 1.6495 3.3149 3.3149 3.6989 3.6989 6.7556 6.7556 6.8813 6.8813 8.7588 8.7588 9.3643 9.3643 9.9459 9.9459 11.2397 11.2397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3174 0.3120 ( 6022 PWs) bands (ev): -21.7409 -21.7409 -21.7369 -21.7369 -17.5703 -17.5703 -16.9868 -16.9868 -16.9626 -16.9626 -16.5913 -16.5913 -12.6479 -12.6479 -6.5537 -6.5537 -6.5065 -6.5065 -5.9338 -5.9338 -5.8423 -5.8423 -5.6449 -5.6449 -5.6173 -5.6173 -5.4410 -5.4410 -5.3115 -5.3115 -3.5234 -3.5234 -2.8387 -2.8387 -2.5886 -2.5886 -2.5652 -2.5652 -1.5535 -1.5535 -1.4461 -1.4461 -0.4730 -0.4730 -0.4494 -0.4494 0.1681 0.1681 1.2135 1.2135 1.6510 1.6510 1.7081 1.7081 3.2455 3.2455 3.7228 3.7228 6.8442 6.8442 6.9730 6.9730 8.9779 8.9779 9.6767 9.6767 10.2352 10.2352 11.4655 11.4655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3174 0.5994 ( 6046 PWs) bands (ev): -21.7328 -21.7328 -21.7305 -21.7305 -17.5449 -17.5449 -16.9963 -16.9963 -16.9576 -16.9576 -16.6122 -16.6122 -12.6524 -12.6524 -6.6137 -6.6137 -6.5608 -6.5608 -6.0203 -6.0203 -5.8498 -5.8498 -5.7608 -5.7608 -5.6274 -5.6274 -5.4531 -5.4531 -5.2294 -5.2294 -3.5239 -3.5239 -2.9961 -2.9961 -2.5993 -2.5993 -2.5617 -2.5617 -1.5353 -1.5353 -1.4457 -1.4457 -0.6025 -0.6025 -0.2423 -0.2423 0.3886 0.3886 1.1981 1.1981 1.6807 1.6807 1.8041 1.8041 3.2004 3.2004 3.7004 3.7004 6.9981 6.9981 7.1332 7.1332 9.5350 9.5350 10.0994 10.0994 10.8266 10.8266 11.3520 11.3520 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.2912 ev ! total energy = -297.90158485 Ry Harris-Foulkes estimate = -297.90158486 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -129.79712039 Ry hartree contribution = 90.69813016 Ry xc contribution = -87.25727663 Ry ewald contribution = -171.54531800 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file RbxCOx2.save init_run : 3.90s CPU 4.36s WALL ( 1 calls) electrons : 133.26s CPU 137.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.43s CPU 3.61s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 114.62s CPU 118.39s WALL ( 13 calls) sum_band : 17.45s CPU 17.63s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.09s WALL ( 14 calls) newd : 1.04s CPU 1.07s WALL ( 14 calls) mix_rho : 0.07s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.37s WALL ( 1134 calls) cegterg : 111.26s CPU 112.47s WALL ( 546 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.71s WALL ( 546 calls) addusdens : 0.86s CPU 0.86s WALL ( 13 calls) Called by *egterg: h_psi : 75.54s CPU 76.33s WALL ( 2622 calls) s_psi : 3.32s CPU 3.38s WALL ( 2622 calls) g_psi : 0.16s CPU 0.14s WALL ( 2034 calls) cdiaghg : 24.54s CPU 24.83s WALL ( 2580 calls) cegterg:over : 3.72s CPU 3.71s WALL ( 2034 calls) cegterg:upda : 3.27s CPU 3.28s WALL ( 2034 calls) cegterg:last : 0.99s CPU 1.02s WALL ( 550 calls) cdiaghg:chol : 1.42s CPU 1.45s WALL ( 2580 calls) cdiaghg:inve : 0.95s CPU 0.97s WALL ( 2580 calls) cdiaghg:para : 1.77s CPU 1.71s WALL ( 5160 calls) Called by h_psi: h_psi:vloc : 67.36s CPU 68.19s WALL ( 2622 calls) h_psi:vnl : 7.96s CPU 7.89s WALL ( 2622 calls) add_vuspsi : 4.03s CPU 3.90s WALL ( 2622 calls) General routines calbec : 5.26s CPU 5.35s WALL ( 3168 calls) fft : 0.17s CPU 0.17s WALL ( 418 calls) ffts : 0.01s CPU 0.03s WALL ( 108 calls) fftw : 74.75s CPU 75.75s WALL ( 505132 calls) interpolate : 0.07s CPU 0.08s WALL ( 108 calls) Parallel routines fft_scatter : 24.88s CPU 25.08s WALL ( 505658 calls) PWSCF : 2m21.81s CPU 2m30.76s WALL This run was terminated on: 16:23:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=