Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:28 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 63 36 10 2597 1139 176 Max 64 37 11 2602 1161 183 Sum 2283 1321 387 93559 41403 6455 bravais-lattice index = 14 lattice parameter (alat) = 9.0669 a.u. unit-cell volume = 950.6564 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.066905 celldm(2)= 1.079825 celldm(3)= 1.181117 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.079825 0.000000 ) a(3) = ( 0.000000 0.000000 1.181117 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.926076 -0.000000 ) b(3) = ( 0.000000 0.000000 0.846656 ) 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 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 O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5905586 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5399125 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5399125 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5905586 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5905586 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5399125 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5399125 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5905586 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 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 0.2116640), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.4233280), wk = 0.0125000 k( 4) = ( 0.0000000 0.2315190 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2315190 0.2116640), wk = 0.0500000 k( 6) = ( 0.0000000 0.2315190 -0.4233280), wk = 0.0250000 k( 7) = ( 0.0000000 -0.4630380 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.4630380 0.2116640), wk = 0.0250000 k( 9) = ( 0.0000000 -0.4630380 -0.4233280), wk = 0.0125000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 -0.0000000 0.2116640), wk = 0.0500000 k( 12) = ( 0.2000000 -0.0000000 -0.4233280), wk = 0.0250000 k( 13) = ( 0.2000000 0.2315190 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2315190 0.2116640), wk = 0.1000000 k( 15) = ( 0.2000000 0.2315190 -0.4233280), wk = 0.0500000 k( 16) = ( 0.2000000 -0.4630380 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.4630380 0.2116640), wk = 0.0500000 k( 18) = ( 0.2000000 -0.4630380 -0.4233280), wk = 0.0250000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 -0.0000000 0.2116640), wk = 0.0500000 k( 21) = ( 0.4000000 -0.0000000 -0.4233280), wk = 0.0250000 k( 22) = ( 0.4000000 0.2315190 -0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2315190 0.2116640), wk = 0.1000000 k( 24) = ( 0.4000000 0.2315190 -0.4233280), wk = 0.0500000 k( 25) = ( 0.4000000 -0.4630380 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.4630380 0.2116640), wk = 0.0500000 k( 27) = ( 0.4000000 -0.4630380 -0.4233280), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0125000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0250000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0250000 k( 11) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0500000 k( 12) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0250000 k( 13) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0500000 k( 14) = ( 0.2000000 0.2500000 0.2500000), wk = 0.1000000 k( 15) = ( 0.2000000 0.2500000 -0.5000000), wk = 0.0500000 k( 16) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2000000 -0.5000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.2000000 -0.5000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0250000 k( 20) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0500000 k( 21) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0250000 k( 22) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0500000 k( 23) = ( 0.4000000 0.2500000 0.2500000), wk = 0.1000000 k( 24) = ( 0.4000000 0.2500000 -0.5000000), wk = 0.0500000 k( 25) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.4000000 -0.5000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.4000000 -0.5000000 -0.5000000), wk = 0.0250000 Dense grid: 93559 G-vectors FFT dimensions: ( 54, 60, 64) Smooth grid: 41403 G-vectors FFT dimensions: ( 40, 45, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 304, 76) NL pseudopotentials 0.42 Mb ( 152, 180) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2599) G-vector shells 0.01 Mb ( 1276) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 304, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.42 Mb ( 180, 2, 76) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.95428, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 40.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 10.2 secs total energy = -352.71183119 Ry Harris-Foulkes estimate = -353.91535369 Ry estimated scf accuracy < 1.63533286 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.1 total cpu time spent up to now is 16.4 secs total energy = -353.10538365 Ry Harris-Foulkes estimate = -354.18727492 Ry estimated scf accuracy < 2.37110392 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-03, avg # of iterations = 3.2 total cpu time spent up to now is 21.0 secs total energy = -353.49384198 Ry Harris-Foulkes estimate = -353.51295168 Ry estimated scf accuracy < 0.04030828 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.30E-05, avg # of iterations = 5.4 total cpu time spent up to now is 29.2 secs total energy = -353.55245006 Ry Harris-Foulkes estimate = -353.55852778 Ry estimated scf accuracy < 0.01620090 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 2.6 total cpu time spent up to now is 33.1 secs total energy = -353.55261405 Ry Harris-Foulkes estimate = -353.55397571 Ry estimated scf accuracy < 0.00480618 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 5.3 total cpu time spent up to now is 39.3 secs total energy = -353.55371687 Ry Harris-Foulkes estimate = -353.55394450 Ry estimated scf accuracy < 0.00072425 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-06, avg # of iterations = 3.0 total cpu time spent up to now is 43.7 secs total energy = -353.55375536 Ry Harris-Foulkes estimate = -353.55380056 Ry estimated scf accuracy < 0.00012092 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 3.7 total cpu time spent up to now is 49.6 secs total energy = -353.55380111 Ry Harris-Foulkes estimate = -353.55381178 Ry estimated scf accuracy < 0.00002465 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 2.1 total cpu time spent up to now is 53.5 secs total energy = -353.55380288 Ry Harris-Foulkes estimate = -353.55380398 Ry estimated scf accuracy < 0.00000194 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 4.1 total cpu time spent up to now is 60.7 secs total energy = -353.55380478 Ry Harris-Foulkes estimate = -353.55380519 Ry estimated scf accuracy < 0.00000106 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.5 secs total energy = -353.55380481 Ry Harris-Foulkes estimate = -353.55380487 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 3.1 total cpu time spent up to now is 70.3 secs total energy = -353.55380487 Ry Harris-Foulkes estimate = -353.55380487 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 73.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5237 PWs) bands (ev): -22.1571 -22.1571 -22.0267 -22.0267 -20.2845 -20.2845 -20.2580 -20.2580 -16.4625 -16.4625 -16.3634 -16.3634 -16.3114 -16.3114 -16.2711 -16.2711 -5.7006 -5.7006 -5.4332 -5.4332 -5.4273 -5.4273 -4.9975 -4.9975 -4.8216 -4.8216 -4.3294 -4.3294 -4.2201 -4.2201 -4.0843 -4.0843 -3.5807 -3.5807 -3.3556 -3.3556 -3.2961 -3.2961 -3.2924 -3.2924 -3.2434 -3.2434 -2.9268 -2.9268 1.5526 1.5526 1.9350 1.9350 1.9896 1.9896 2.1266 2.1266 2.2412 2.2412 2.3056 2.3056 2.4015 2.4015 2.7955 2.7955 3.7234 3.7234 3.8204 3.8204 7.3867 7.3867 7.9223 7.9223 9.8638 9.8638 11.7937 11.7937 11.9591 11.9592 12.4547 12.4556 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 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 0.2117 ( 5161 PWs) bands (ev): -22.1351 -22.1351 -22.0426 -22.0426 -20.2865 -20.2865 -20.2685 -20.2685 -16.4327 -16.4327 -16.3551 -16.3551 -16.3191 -16.3191 -16.2969 -16.2969 -5.8106 -5.8106 -5.6951 -5.6951 -5.2922 -5.2922 -5.0216 -5.0216 -4.6092 -4.6092 -4.4357 -4.4357 -4.1672 -4.1672 -3.9304 -3.9304 -3.5601 -3.5601 -3.3918 -3.3918 -3.2706 -3.2706 -3.2072 -3.2072 -3.1366 -3.1366 -2.9219 -2.9219 1.7381 1.7381 1.8532 1.8532 2.0059 2.0059 2.0443 2.0443 2.0863 2.0863 2.1678 2.1678 2.3267 2.3267 2.6188 2.6188 3.6382 3.6382 3.7046 3.7046 7.4687 7.4687 7.8341 7.8341 10.3595 10.3595 11.9010 11.9010 12.2834 12.2834 12.5679 12.5680 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 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 0.0000-0.4233 ( 5184 PWs) bands (ev): -22.0858 -22.0858 -22.0858 -22.0858 -20.2838 -20.2838 -20.2838 -20.2838 -16.3632 -16.3632 -16.3632 -16.3632 -16.3362 -16.3362 -16.3362 -16.3362 -5.8667 -5.8667 -5.8667 -5.8667 -5.1176 -5.1176 -5.1176 -5.1176 -4.5832 -4.5832 -4.5832 -4.5832 -3.8814 -3.8814 -3.8814 -3.8814 -3.4627 -3.4627 -3.4627 -3.4627 -3.1864 -3.1864 -3.1864 -3.1864 -2.9914 -2.9914 -2.9914 -2.9914 1.7606 1.7606 1.7606 1.7606 2.0576 2.0576 2.0576 2.0576 2.1224 2.1224 2.1224 2.1224 2.2249 2.2249 2.2249 2.2249 3.5767 3.5767 3.5767 3.5767 7.6493 7.6493 7.6493 7.6493 11.3515 11.3515 11.3515 11.3515 12.6620 12.6620 12.6620 12.6620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2315-0.0000 ( 5167 PWs) bands (ev): -22.1349 -22.1349 -22.0424 -22.0424 -20.2851 -20.2851 -20.2668 -20.2668 -16.4348 -16.4348 -16.3556 -16.3556 -16.3187 -16.3187 -16.2994 -16.2994 -5.7739 -5.7739 -5.7147 -5.7147 -5.1061 -5.1061 -4.9690 -4.9690 -4.6413 -4.6413 -4.3770 -4.3770 -4.1761 -4.1761 -4.1310 -4.1310 -3.8892 -3.8892 -3.5046 -3.5046 -3.2509 -3.2509 -3.1928 -3.1928 -3.0438 -3.0438 -2.9803 -2.9803 1.6239 1.6239 1.9105 1.9105 1.9844 1.9844 2.2236 2.2236 2.2460 2.2460 2.3979 2.3979 2.4188 2.4188 2.7595 2.7595 3.7382 3.7382 3.7939 3.7939 7.3635 7.3635 7.6570 7.6570 10.5283 10.5283 12.0352 12.0353 12.1838 12.1841 12.5556 12.5567 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 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 0.2315 0.2117 ( 5163 PWs) bands (ev): -22.1180 -22.1180 -22.0524 -22.0524 -20.2887 -20.2887 -20.2762 -20.2762 -16.4134 -16.4134 -16.3493 -16.3493 -16.3254 -16.3254 -16.3158 -16.3158 -5.8998 -5.8998 -5.8398 -5.8398 -5.0665 -5.0665 -4.9395 -4.9395 -4.5556 -4.5556 -4.3887 -4.3887 -4.1547 -4.1547 -3.9701 -3.9701 -3.8328 -3.8328 -3.5906 -3.5906 -3.1775 -3.1775 -3.1047 -3.1047 -3.0421 -3.0421 -2.9219 -2.9219 1.6980 1.6980 1.8089 1.8089 1.9898 1.9898 2.1201 2.1201 2.1958 2.1958 2.2692 2.2692 2.3599 2.3599 2.6231 2.6231 3.6443 3.6443 3.6818 3.6818 7.4300 7.4300 7.6321 7.6321 10.9488 10.9488 12.2655 12.2655 12.4627 12.4627 12.5995 12.5995 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 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 0.2315-0.4233 ( 5172 PWs) bands (ev): -22.0817 -22.0817 -22.0817 -22.0817 -20.2889 -20.2889 -20.2889 -20.2889 -16.3639 -16.3639 -16.3639 -16.3639 -16.3358 -16.3358 -16.3358 -16.3358 -5.9787 -5.9787 -5.9569 -5.9569 -4.9924 -4.9924 -4.9640 -4.9640 -4.5640 -4.5640 -4.4658 -4.4658 -3.9138 -3.9138 -3.9120 -3.9120 -3.6926 -3.6926 -3.6879 -3.6879 -3.1253 -3.1253 -3.1126 -3.1126 -2.9502 -2.9502 -2.8900 -2.8900 1.7660 1.7660 1.7666 1.7666 1.8846 1.8846 1.8859 1.8859 2.2513 2.2513 2.2515 2.2515 2.3773 2.3773 2.3795 2.3795 3.5639 3.5639 3.5660 3.5660 7.5483 7.5483 7.5505 7.5505 11.7792 11.7792 11.7794 11.7794 12.8390 12.8390 12.8413 12.8413 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 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 = 0.0000-0.4630 0.0000 ( 5130 PWs) bands (ev): -22.0854 -22.0854 -22.0854 -22.0854 -20.2806 -20.2806 -20.2806 -20.2806 -16.3674 -16.3674 -16.3674 -16.3674 -16.3368 -16.3368 -16.3368 -16.3368 -5.8213 -5.8213 -5.8213 -5.8213 -4.9829 -4.9829 -4.9829 -4.9829 -4.3536 -4.3536 -4.3536 -4.3536 -4.2193 -4.2193 -4.2193 -4.2193 -3.8783 -3.8783 -3.8783 -3.8783 -3.1308 -3.1308 -3.1308 -3.1308 -3.0104 -3.0104 -3.0104 -3.0104 1.7638 1.7638 1.7638 1.7638 2.1168 2.1168 2.1168 2.1168 2.4015 2.4015 2.4015 2.4015 2.6127 2.6127 2.6127 2.6127 3.7584 3.7584 3.7584 3.7584 7.4004 7.4004 7.4004 7.4004 11.6655 11.6655 11.6655 11.6655 12.7011 12.7011 12.7012 12.7012 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 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 = 0.0000-0.4630 0.2117 ( 5162 PWs) bands (ev): -22.0815 -22.0815 -22.0815 -22.0815 -20.2874 -20.2874 -20.2874 -20.2874 -16.3668 -16.3668 -16.3662 -16.3662 -16.3358 -16.3358 -16.3353 -16.3353 -5.9668 -5.9668 -5.9242 -5.9242 -4.9815 -4.9815 -4.8568 -4.8568 -4.3127 -4.3127 -4.3057 -4.3057 -4.1847 -4.1847 -4.1740 -4.1740 -3.9155 -3.9155 -3.8077 -3.8077 -3.0882 -3.0882 -3.0614 -3.0614 -2.9788 -2.9788 -2.9612 -2.9612 1.7190 1.7190 1.7283 1.7283 2.0336 2.0336 2.0583 2.0583 2.3562 2.3562 2.3562 2.3562 2.5176 2.5176 2.5257 2.5257 3.6494 3.6494 3.6555 3.6555 7.4309 7.4309 7.4313 7.4313 12.0565 12.0565 12.0611 12.0611 12.7986 12.7987 12.7987 12.7987 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 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 = 0.0000-0.4630-0.4233 ( 5152 PWs) bands (ev): -22.0776 -22.0776 -22.0776 -22.0776 -20.2941 -20.2941 -20.2941 -20.2941 -16.3646 -16.3646 -16.3646 -16.3646 -16.3353 -16.3353 -16.3353 -16.3353 -6.0424 -6.0424 -6.0424 -6.0424 -4.9060 -4.9060 -4.9060 -4.9060 -4.2809 -4.2809 -4.2809 -4.2809 -4.1345 -4.1345 -4.1345 -4.1345 -3.7933 -3.7933 -3.7933 -3.7933 -3.0608 -3.0608 -3.0608 -3.0608 -2.8990 -2.8990 -2.8990 -2.8990 1.7762 1.7762 1.7762 1.7762 1.8058 1.8058 1.8058 1.8058 2.3299 2.3299 2.3299 2.3299 2.4881 2.4881 2.4881 2.4881 3.5505 3.5505 3.5505 3.5505 7.4594 7.4594 7.4594 7.4594 12.6438 12.6438 12.6438 12.6438 12.6608 12.6608 12.6608 12.6608 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 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 = 0.2000-0.0000-0.0000 ( 5172 PWs) bands (ev): -22.1461 -22.1461 -22.0229 -22.0229 -20.3034 -20.3034 -20.2511 -20.2511 -16.4597 -16.4597 -16.3709 -16.3709 -16.3288 -16.3288 -16.2704 -16.2704 -5.7780 -5.7780 -5.4987 -5.4987 -5.3074 -5.3074 -4.9440 -4.9440 -4.8260 -4.8260 -4.4044 -4.4044 -4.2128 -4.2128 -4.0235 -4.0235 -3.7164 -3.7164 -3.4292 -3.4292 -3.2521 -3.2521 -3.1692 -3.1692 -3.0576 -3.0576 -2.8787 -2.8787 1.5743 1.5743 1.8890 1.8890 1.9244 1.9244 1.9741 1.9741 2.0042 2.0042 2.2722 2.2722 2.4231 2.4231 2.7764 2.7764 3.7954 3.7954 3.9105 3.9105 7.3722 7.3722 7.9576 7.9576 10.3275 10.3275 11.9872 11.9872 12.1568 12.1568 12.2147 12.2147 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 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 = 0.2000-0.0000 0.2117 ( 5172 PWs) bands (ev): -22.1258 -22.1258 -22.0385 -22.0385 -20.2996 -20.2996 -20.2628 -20.2628 -16.4328 -16.4328 -16.3662 -16.3662 -16.3363 -16.3363 -16.2982 -16.2982 -5.7766 -5.7766 -5.6087 -5.6087 -5.2292 -5.2292 -4.9637 -4.9637 -4.6996 -4.6996 -4.4061 -4.4061 -4.2713 -4.2713 -3.9702 -3.9702 -3.6835 -3.6835 -3.4814 -3.4814 -3.2185 -3.2185 -3.1363 -3.1363 -3.0183 -3.0183 -2.8833 -2.8833 1.7523 1.7523 1.7575 1.7575 1.8723 1.8723 1.9681 1.9681 2.0632 2.0632 2.1366 2.1366 2.3506 2.3506 2.6062 2.6062 3.7304 3.7304 3.8106 3.8106 7.4734 7.4734 7.8768 7.8768 10.7439 10.7439 12.1085 12.1085 12.4206 12.4206 12.5376 12.5376 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 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 = 0.2000-0.0000-0.4233 ( 5174 PWs) bands (ev): -22.0799 -22.0799 -22.0799 -22.0799 -20.2851 -20.2851 -20.2851 -20.2851 -16.3681 -16.3681 -16.3681 -16.3681 -16.3505 -16.3505 -16.3505 -16.3505 -5.7229 -5.7229 -5.7229 -5.7229 -5.0837 -5.0837 -5.0837 -5.0837 -4.5936 -4.5936 -4.5936 -4.5936 -4.0130 -4.0130 -4.0130 -4.0130 -3.5858 -3.5858 -3.5858 -3.5858 -3.1386 -3.1386 -3.1386 -3.1386 -2.9605 -2.9605 -2.9605 -2.9605 1.7611 1.7611 1.7611 1.7611 1.9425 1.9425 1.9425 1.9425 2.1379 2.1379 2.1379 2.1379 2.2469 2.2469 2.2469 2.2469 3.6938 3.6938 3.6938 3.6938 7.6858 7.6858 7.6858 7.6858 11.5932 11.5932 11.5932 11.5932 12.7804 12.7804 12.7804 12.7804 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 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 = 0.2000 0.2315-0.0000 ( 5184 PWs) bands (ev): -22.1256 -22.1256 -22.0383 -22.0383 -20.2986 -20.2986 -20.2616 -20.2616 -16.4323 -16.4323 -16.3668 -16.3668 -16.3370 -16.3370 -16.2984 -16.2984 -5.8147 -5.8147 -5.6886 -5.6886 -5.1340 -5.1340 -4.9479 -4.9479 -4.6392 -4.6392 -4.4771 -4.4771 -4.2498 -4.2498 -4.0414 -4.0414 -3.7491 -3.7491 -3.5638 -3.5638 -3.1539 -3.1539 -3.1162 -3.1162 -3.0037 -3.0037 -2.9242 -2.9242 1.6277 1.6277 1.8488 1.8488 1.8888 1.8888 1.9719 1.9719 2.1225 2.1225 2.3704 2.3704 2.4030 2.4030 2.7477 2.7477 3.8142 3.8142 3.8861 3.8861 7.3746 7.3746 7.7469 7.7469 10.8836 10.8836 12.2196 12.2196 12.3048 12.3048 12.4145 12.4145 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 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 = 0.2000 0.2315 0.2117 ( 5169 PWs) bands (ev): -22.1102 -22.1102 -22.0483 -22.0483 -20.2971 -20.2971 -20.2712 -20.2712 -16.4138 -16.4138 -16.3638 -16.3638 -16.3428 -16.3428 -16.3180 -16.3180 -5.8307 -5.8307 -5.7372 -5.7372 -5.0954 -5.0954 -4.9448 -4.9448 -4.6219 -4.6219 -4.3737 -4.3737 -4.2564 -4.2564 -4.0068 -4.0068 -3.7505 -3.7505 -3.6395 -3.6395 -3.1346 -3.1346 -3.0797 -3.0797 -2.9751 -2.9751 -2.8956 -2.8956 1.6621 1.6621 1.7686 1.7686 1.9051 1.9051 1.9624 1.9624 2.1383 2.1383 2.2590 2.2590 2.3461 2.3461 2.6012 2.6012 3.7414 3.7414 3.7912 3.7912 7.4663 7.4663 7.7228 7.7228 11.2296 11.2296 12.2488 12.2488 12.6374 12.6374 12.7149 12.7149 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 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 = 0.2000 0.2315-0.4233 ( 5158 PWs) bands (ev): -22.0766 -22.0766 -22.0766 -22.0766 -20.2882 -20.2882 -20.2882 -20.2882 -16.3682 -16.3682 -16.3682 -16.3682 -16.3530 -16.3530 -16.3530 -16.3530 -5.8192 -5.8192 -5.7918 -5.7918 -5.0382 -5.0382 -5.0007 -5.0007 -4.5883 -4.5883 -4.4405 -4.4405 -4.0357 -4.0357 -4.0108 -4.0108 -3.7308 -3.7308 -3.6977 -3.6977 -3.0971 -3.0971 -3.0793 -3.0793 -2.9494 -2.9494 -2.9013 -2.9013 1.7504 1.7504 1.7553 1.7553 1.8504 1.8504 1.8533 1.8533 2.2086 2.2086 2.2102 2.2102 2.3377 2.3377 2.3411 2.3411 3.6865 3.6865 3.6881 3.6881 7.6263 7.6263 7.6277 7.6277 11.9008 11.9008 11.9014 11.9014 12.8921 12.8921 12.9010 12.9010 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 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 = 0.2000-0.4630 0.0000 ( 5174 PWs) bands (ev): -22.0794 -22.0794 -22.0794 -22.0794 -20.2829 -20.2829 -20.2829 -20.2829 -16.3657 -16.3657 -16.3657 -16.3657 -16.3539 -16.3539 -16.3539 -16.3539 -5.8145 -5.8145 -5.8145 -5.8145 -5.0235 -5.0235 -5.0235 -5.0235 -4.4660 -4.4660 -4.4660 -4.4660 -4.1764 -4.1764 -4.1764 -4.1764 -3.7287 -3.7287 -3.7287 -3.7287 -3.0539 -3.0539 -3.0539 -3.0539 -2.9923 -2.9923 -2.9923 -2.9923 1.7338 1.7338 1.7338 1.7338 1.9312 1.9312 1.9312 1.9312 2.3026 2.3026 2.3026 2.3026 2.5969 2.5969 2.5969 2.5969 3.8462 3.8462 3.8462 3.8462 7.4756 7.4756 7.4756 7.4756 11.8935 11.8935 11.8935 11.8935 12.8023 12.8024 12.8026 12.8032 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 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 = 0.2000-0.4630 0.2117 ( 5176 PWs) bands (ev): -22.0764 -22.0764 -22.0764 -22.0764 -20.2871 -20.2871 -20.2871 -20.2871 -16.3691 -16.3691 -16.3679 -16.3679 -16.3538 -16.3538 -16.3527 -16.3527 -5.8604 -5.8604 -5.8287 -5.8287 -5.0532 -5.0532 -4.9646 -4.9646 -4.4221 -4.4221 -4.3939 -4.3939 -4.1226 -4.1226 -4.1226 -4.1226 -3.8367 -3.8367 -3.7630 -3.7630 -3.0483 -3.0483 -3.0270 -3.0270 -2.9625 -2.9625 -2.9334 -2.9334 1.6830 1.6830 1.6872 1.6872 1.9268 1.9268 1.9475 1.9475 2.2782 2.2782 2.2784 2.2784 2.4887 2.4887 2.4946 2.4946 3.7585 3.7585 3.7627 3.7627 7.5252 7.5252 7.5252 7.5252 12.1792 12.1792 12.1817 12.1817 12.5122 12.5122 12.5179 12.5179 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 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 = 0.2000-0.4630-0.4233 ( 5172 PWs) bands (ev): -22.0734 -22.0734 -22.0734 -22.0734 -20.2913 -20.2913 -20.2913 -20.2913 -16.3682 -16.3682 -16.3682 -16.3682 -16.3557 -16.3557 -16.3557 -16.3557 -5.8667 -5.8667 -5.8667 -5.8667 -5.0082 -5.0082 -5.0082 -5.0082 -4.3983 -4.3983 -4.3983 -4.3983 -3.9847 -3.9847 -3.9847 -3.9847 -3.8742 -3.8742 -3.8742 -3.8742 -3.0286 -3.0286 -3.0286 -3.0286 -2.9236 -2.9236 -2.9236 -2.9236 1.7602 1.7602 1.7602 1.7602 1.7877 1.7877 1.7877 1.7877 2.2535 2.2535 2.2535 2.2535 2.4204 2.4204 2.4204 2.4204 3.6790 3.6790 3.6790 3.6790 7.5731 7.5731 7.5731 7.5731 12.4526 12.4526 12.4526 12.4526 12.4784 12.4784 12.4784 12.4784 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 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 = 0.4000-0.0000-0.0000 ( 5176 PWs) bands (ev): -22.1279 -22.1279 -22.0168 -22.0168 -20.3293 -20.3293 -20.2452 -20.2452 -16.4552 -16.4552 -16.3829 -16.3829 -16.3569 -16.3569 -16.2694 -16.2694 -5.8969 -5.8969 -5.5587 -5.5587 -5.1967 -5.1967 -4.9223 -4.9223 -4.7080 -4.7080 -4.4343 -4.4343 -4.2901 -4.2901 -3.9165 -3.9165 -3.7847 -3.7847 -3.5874 -3.5874 -3.1434 -3.1434 -2.9883 -2.9883 -2.9117 -2.9117 -2.7932 -2.7932 1.5291 1.5291 1.5469 1.5469 1.6113 1.6113 1.8093 1.8093 2.1078 2.1078 2.2252 2.2252 2.4575 2.4575 2.7436 2.7436 3.9171 3.9171 4.0562 4.0562 7.3495 7.3495 8.0148 8.0148 11.3738 11.3738 11.9925 11.9925 12.2113 12.2113 12.7725 12.7725 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 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 = 0.4000-0.0000 0.2117 ( 5174 PWs) bands (ev): -22.1106 -22.1106 -22.0320 -22.0320 -20.3171 -20.3171 -20.2576 -20.2576 -16.4330 -16.4330 -16.3827 -16.3827 -16.3645 -16.3645 -16.3013 -16.3013 -5.7438 -5.7438 -5.4470 -5.4470 -5.1262 -5.1262 -4.9216 -4.9216 -4.6741 -4.6741 -4.4958 -4.4958 -4.3262 -4.3262 -4.0319 -4.0319 -3.8459 -3.8459 -3.6736 -3.6736 -3.1349 -3.1349 -3.0144 -3.0144 -2.9232 -2.9232 -2.8100 -2.8100 1.5672 1.5672 1.5918 1.5918 1.7777 1.7777 1.8113 1.8113 2.1071 2.1071 2.1565 2.1565 2.3876 2.3876 2.5847 2.5847 3.8758 3.8758 3.9753 3.9753 7.4811 7.4811 7.9468 7.9468 11.6778 11.6778 12.3667 12.3667 12.4673 12.4673 12.7539 12.7539 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 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 = 0.4000-0.0000-0.4233 ( 5192 PWs) bands (ev): -22.0702 -22.0702 -22.0702 -22.0702 -20.2875 -20.2875 -20.2875 -20.2875 -16.3786 -16.3786 -16.3786 -16.3786 -16.3706 -16.3706 -16.3706 -16.3706 -5.4128 -5.4128 -5.4128 -5.4128 -5.0635 -5.0635 -5.0635 -5.0635 -4.5626 -4.5626 -4.5626 -4.5626 -4.2728 -4.2728 -4.2728 -4.2728 -3.8174 -3.8174 -3.8174 -3.8174 -3.0873 -3.0873 -3.0873 -3.0873 -2.8882 -2.8882 -2.8882 -2.8882 1.7048 1.7048 1.7048 1.7048 1.8200 1.8200 1.8200 1.8200 2.1555 2.1555 2.1555 2.1555 2.2887 2.2887 2.2887 2.2887 3.8676 3.8676 3.8676 3.8676 7.7454 7.7454 7.7454 7.7454 12.2675 12.2675 12.2675 12.2675 13.0988 13.0989 13.0989 13.0990 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 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 = 0.4000 0.2315-0.0000 ( 5184 PWs) bands (ev): -22.1103 -22.1103 -22.0317 -22.0317 -20.3168 -20.3168 -20.2572 -20.2572 -16.4283 -16.4283 -16.3849 -16.3849 -16.3665 -16.3665 -16.2968 -16.2968 -5.9041 -5.9041 -5.6974 -5.6974 -5.1514 -5.1514 -4.8957 -4.8957 -4.6185 -4.6185 -4.4818 -4.4818 -4.1694 -4.1694 -4.0462 -4.0462 -3.8269 -3.8269 -3.5219 -3.5219 -3.0661 -3.0661 -2.9730 -2.9730 -2.9113 -2.9113 -2.8221 -2.8221 1.5661 1.5661 1.6060 1.6060 1.6370 1.6370 1.7582 1.7582 2.0581 2.0581 2.3325 2.3325 2.3718 2.3718 2.7289 2.7289 3.9419 3.9419 4.0358 4.0358 7.3939 7.3939 7.8786 7.8786 11.5604 11.5604 12.0745 12.0745 12.3823 12.3823 12.8864 12.8864 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 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 = 0.4000 0.2315 0.2117 ( 5179 PWs) bands (ev): -22.0975 -22.0975 -22.0418 -22.0418 -20.3082 -20.3082 -20.2660 -20.2660 -16.4145 -16.4145 -16.3856 -16.3856 -16.3730 -16.3730 -16.3211 -16.3211 -5.7509 -5.7509 -5.5585 -5.5585 -5.1146 -5.1146 -4.9510 -4.9510 -4.6035 -4.6035 -4.4696 -4.4696 -4.2759 -4.2759 -4.1253 -4.1253 -3.8329 -3.8329 -3.5907 -3.5907 -3.0736 -3.0736 -3.0003 -3.0003 -2.9235 -2.9235 -2.8361 -2.8361 1.5808 1.5808 1.6359 1.6359 1.7616 1.7616 1.7917 1.7917 2.0621 2.0621 2.2603 2.2603 2.3192 2.3192 2.5740 2.5740 3.8941 3.8941 3.9616 3.9616 7.5244 7.5244 7.8642 7.8642 11.7785 11.7785 12.1579 12.1579 12.6365 12.6365 12.9133 12.9133 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 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 = 0.4000 0.2315-0.4233 ( 5184 PWs) bands (ev): -22.0683 -22.0683 -22.0683 -22.0683 -20.2871 -20.2871 -20.2871 -20.2871 -16.3835 -16.3835 -16.3835 -16.3835 -16.3725 -16.3725 -16.3725 -16.3725 -5.4692 -5.4692 -5.4071 -5.4071 -5.1118 -5.1118 -5.0791 -5.0791 -4.6980 -4.6980 -4.4827 -4.4827 -4.2631 -4.2631 -4.2398 -4.2398 -3.7758 -3.7758 -3.6737 -3.6737 -3.0725 -3.0725 -3.0419 -3.0419 -2.9231 -2.9231 -2.8929 -2.8929 1.7158 1.7158 1.7249 1.7249 1.7826 1.7826 1.7830 1.7830 2.1570 2.1570 2.1630 2.1630 2.2909 2.2909 2.2969 2.2969 3.8692 3.8692 3.8701 3.8701 7.7512 7.7512 7.7514 7.7514 12.2347 12.2347 12.2375 12.2375 12.6544 12.6544 12.6627 12.6627 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 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 = 0.4000-0.4630 0.0000 ( 5204 PWs) bands (ev): -22.0696 -22.0696 -22.0696 -22.0696 -20.2867 -20.2867 -20.2867 -20.2867 -16.3815 -16.3815 -16.3815 -16.3815 -16.3627 -16.3627 -16.3627 -16.3627 -5.8592 -5.8592 -5.8592 -5.8592 -5.0099 -5.0099 -5.0099 -5.0099 -4.4956 -4.4956 -4.4956 -4.4956 -4.1807 -4.1807 -4.1807 -4.1807 -3.6033 -3.6033 -3.6033 -3.6033 -2.9786 -2.9786 -2.9786 -2.9786 -2.8932 -2.8932 -2.8932 -2.8932 1.6257 1.6257 1.6257 1.6257 1.6859 1.6859 1.6859 1.6859 2.1550 2.1550 2.1550 2.1550 2.5774 2.5774 2.5774 2.5774 3.9904 3.9904 3.9904 3.9904 7.5883 7.5883 7.5883 7.5883 12.0609 12.0609 12.0609 12.0609 12.6285 12.6285 12.6285 13.2273 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 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 = 0.4000-0.4630 0.2117 ( 5180 PWs) bands (ev): -22.0680 -22.0680 -22.0680 -22.0680 -20.2867 -20.2867 -20.2867 -20.2867 -16.3862 -16.3862 -16.3855 -16.3855 -16.3680 -16.3680 -16.3672 -16.3672 -5.7121 -5.7121 -5.6941 -5.6941 -5.0651 -5.0651 -5.0338 -5.0338 -4.5315 -4.5315 -4.4725 -4.4725 -4.2539 -4.2539 -4.1899 -4.1899 -3.6597 -3.6597 -3.6237 -3.6237 -3.0154 -3.0154 -2.9896 -2.9896 -2.9229 -2.9229 -2.8822 -2.8822 1.6274 1.6274 1.6357 1.6357 1.7552 1.7552 1.7659 1.7659 2.1418 2.1418 2.1424 2.1424 2.4603 2.4603 2.4634 2.4634 3.9290 3.9290 3.9299 3.9299 7.6730 7.6730 7.6733 7.6733 12.0734 12.0734 12.0742 12.0742 12.4318 12.4318 12.4405 12.4405 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 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 = 0.4000-0.4630-0.4233 ( 5172 PWs) bands (ev): -22.0664 -22.0664 -22.0664 -22.0664 -20.2868 -20.2868 -20.2868 -20.2868 -16.3888 -16.3888 -16.3888 -16.3888 -16.3739 -16.3739 -16.3739 -16.3739 -5.4516 -5.4516 -5.4516 -5.4516 -5.1477 -5.1477 -5.1477 -5.1477 -4.6655 -4.6655 -4.6655 -4.6655 -4.1309 -4.1309 -4.1309 -4.1309 -3.6715 -3.6715 -3.6715 -3.6715 -3.0264 -3.0264 -3.0264 -3.0264 -2.9342 -2.9342 -2.9342 -2.9342 1.7418 1.7418 1.7418 1.7418 1.7539 1.7539 1.7539 1.7539 2.1390 2.1390 2.1390 2.1390 2.3141 2.3141 2.3141 2.3141 3.8710 3.8710 3.8710 3.8710 7.7576 7.7576 7.7576 7.7576 12.1993 12.1993 12.1993 12.1993 12.2527 12.2527 12.2527 12.2527 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 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 4.3948 ev ! total energy = -353.55380486 Ry Harris-Foulkes estimate = -353.55380487 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -143.95506655 Ry hartree contribution = 103.63737451 Ry xc contribution = -95.02035078 Ry ewald contribution = -218.21576205 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file RbNO3.save init_run : 1.82s CPU 1.90s WALL ( 1 calls) electrons : 69.05s CPU 70.15s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 1.55s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.90s CPU 60.81s WALL ( 13 calls) sum_band : 8.24s CPU 8.37s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 0.82s CPU 0.84s WALL ( 14 calls) mix_rho : 0.05s CPU 0.05s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.19s WALL ( 729 calls) cegterg : 57.97s CPU 58.81s WALL ( 351 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.10s WALL ( 351 calls) addusdens : 0.61s CPU 0.62s WALL ( 13 calls) Called by *egterg: h_psi : 33.86s CPU 34.45s WALL ( 1585 calls) s_psi : 2.32s CPU 2.19s WALL ( 1585 calls) g_psi : 0.08s CPU 0.09s WALL ( 1207 calls) cdiaghg : 16.54s CPU 16.67s WALL ( 1558 calls) cegterg:over : 2.31s CPU 2.41s WALL ( 1207 calls) cegterg:upda : 1.91s CPU 1.90s WALL ( 1207 calls) cegterg:last : 0.57s CPU 0.62s WALL ( 351 calls) cdiaghg:chol : 1.05s CPU 0.98s WALL ( 1558 calls) cdiaghg:inve : 0.62s CPU 0.66s WALL ( 1558 calls) cdiaghg:para : 1.22s CPU 1.19s WALL ( 3116 calls) Called by h_psi: h_psi:vloc : 28.63s CPU 29.06s WALL ( 1585 calls) h_psi:vnl : 5.08s CPU 5.25s WALL ( 1585 calls) add_vuspsi : 2.49s CPU 2.57s WALL ( 1585 calls) General routines calbec : 3.49s CPU 3.59s WALL ( 1936 calls) fft : 0.17s CPU 0.14s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 31.54s CPU 32.00s WALL ( 352664 calls) interpolate : 0.06s CPU 0.06s WALL ( 108 calls) Parallel routines fft_scatter : 11.73s CPU 11.68s WALL ( 353190 calls) PWSCF : 1m14.31s CPU 1m16.95s WALL This run was terminated on: 20:56:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=