Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:56:34 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 75 48 14 2257 1119 189 Max 76 49 15 2261 1147 191 Sum 2723 1729 519 81339 40787 6837 bravais-lattice index = 14 lattice parameter (alat) = 10.4504 a.u. unit-cell volume = 852.7214 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 10.450356 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.430873 celldm(5)= -0.430873 celldm(6)= -0.138255 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.138255 0.990397 0.000000 ) a(3) = ( -0.430873 -0.495198 0.754405 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.139596 0.662774 ) b(2) = ( 0.000000 1.009696 0.662774 ) b(3) = ( 0.000000 0.000000 1.325547 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Rb 9.00 85.46780 Rb( 1.00) F 7.00 18.99840 F( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5691275 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4951983 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5691275 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.4951983 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2651095), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5302189), wk = 0.0160000 k( 4) = ( 0.0000000 0.2019393 0.1325547), wk = 0.0320000 k( 5) = ( 0.0000000 0.2019393 0.3976642), wk = 0.0320000 k( 6) = ( 0.0000000 0.2019393 0.6627736), wk = 0.0160000 k( 7) = ( 0.0000000 0.4038786 0.2651095), wk = 0.0320000 k( 8) = ( 0.0000000 0.4038786 0.5302189), wk = 0.0320000 k( 9) = ( 0.0000000 0.4038786 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0279191 0.1325547), wk = 0.0320000 k( 11) = ( 0.2000000 0.0279191 0.3976642), wk = 0.0320000 k( 12) = ( 0.2000000 0.0279191 0.6627736), wk = 0.0160000 k( 13) = ( 0.2000000 0.2298584 0.2651095), wk = 0.0320000 k( 14) = ( 0.2000000 0.2298584 0.5302189), wk = 0.0320000 k( 15) = ( 0.2000000 0.2298584 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4317977 0.3976642), wk = 0.0320000 k( 17) = ( 0.2000000 0.4317977 0.6627736), wk = 0.0160000 k( 18) = ( 0.2000000 0.4317977 -0.1325547), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3759595 -0.1325547), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3759595 0.3976642), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3759595 -0.6627736), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1740202 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1740202 0.2651095), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1740202 0.5302189), wk = 0.0320000 k( 25) = ( 0.4000000 0.0558382 0.2651095), wk = 0.0320000 k( 26) = ( 0.4000000 0.0558382 0.5302189), wk = 0.0320000 k( 27) = ( 0.4000000 0.0558382 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2577775 0.3976642), wk = 0.0320000 k( 29) = ( 0.4000000 0.2577775 0.6627736), wk = 0.0160000 k( 30) = ( 0.4000000 0.2577775 -0.1325547), wk = 0.0320000 k( 31) = ( 0.4000000 0.4597168 0.5302189), wk = 0.0320000 k( 32) = ( 0.4000000 0.4597168 1.0604378), wk = 0.0320000 k( 33) = ( 0.4000000 0.4597168 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.3480404 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3480404 0.2651095), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3480404 0.5302189), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1461011 0.1325547), wk = 0.0320000 k( 38) = ( 0.4000000 -0.1461011 0.3976642), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1461011 0.6627736), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 81339 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 40787 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.27 Mb ( 306, 58) NL pseudopotentials 0.30 Mb ( 153, 128) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2261) G-vector shells 0.01 Mb ( 1009) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.08 Mb ( 306, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.23 Mb ( 128, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.95428, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 10.9 secs total energy = -315.93790792 Ry Harris-Foulkes estimate = -316.43782184 Ry estimated scf accuracy < 0.67632911 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.7 secs total energy = -316.10214626 Ry Harris-Foulkes estimate = -316.42004220 Ry estimated scf accuracy < 0.65078340 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-03, avg # of iterations = 2.1 total cpu time spent up to now is 23.1 secs total energy = -316.24004749 Ry Harris-Foulkes estimate = -316.24075100 Ry estimated scf accuracy < 0.00472312 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-06, avg # of iterations = 6.5 total cpu time spent up to now is 31.6 secs total energy = -316.24154195 Ry Harris-Foulkes estimate = -316.24161729 Ry estimated scf accuracy < 0.00017199 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-07, avg # of iterations = 2.6 total cpu time spent up to now is 37.3 secs total energy = -316.24155875 Ry Harris-Foulkes estimate = -316.24156167 Ry estimated scf accuracy < 0.00001641 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-08, avg # of iterations = 2.0 total cpu time spent up to now is 42.9 secs total energy = -316.24156131 Ry Harris-Foulkes estimate = -316.24156099 Ry estimated scf accuracy < 0.00000069 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-09, avg # of iterations = 2.0 total cpu time spent up to now is 48.3 secs total energy = -316.24156140 Ry Harris-Foulkes estimate = -316.24156143 Ry estimated scf accuracy < 0.00000005 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.3 total cpu time spent up to now is 53.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5111 PWs) bands (ev): -22.3229 -22.3229 -22.1546 -22.1546 -20.2395 -20.2395 -20.1921 -20.1921 -18.9933 -18.9933 -18.9932 -18.9932 -7.2071 -7.2071 -6.8275 -6.8275 -6.4319 -6.4319 -6.2009 -6.2009 -6.0355 -6.0355 -5.8153 -5.8153 -4.5042 -4.5042 -4.2049 -4.2049 -0.9193 -0.9193 -0.8594 -0.8594 -0.8589 -0.8589 -0.5287 -0.5287 -0.0476 -0.0476 -0.0084 -0.0084 -0.0073 -0.0073 0.0100 0.0100 0.0223 0.0223 0.0663 0.0663 6.9492 6.9492 9.4475 9.4475 10.1214 10.1214 10.3740 10.3740 11.1728 11.1738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2651 ( 5104 PWs) bands (ev): -22.3038 -22.3038 -22.1603 -22.1603 -20.2493 -20.2493 -20.2110 -20.2110 -18.9949 -18.9949 -18.9840 -18.9840 -7.1841 -7.1841 -6.8556 -6.8556 -6.4116 -6.4116 -6.1434 -6.1434 -6.0834 -6.0834 -5.8067 -5.8067 -4.4191 -4.4191 -4.2419 -4.2419 -0.8470 -0.8470 -0.8118 -0.8118 -0.7376 -0.7376 -0.5661 -0.5661 -0.2407 -0.2407 -0.1139 -0.1139 -0.0730 -0.0730 -0.0067 -0.0067 0.0036 0.0036 0.0602 0.0602 7.5682 7.5682 9.5981 9.5981 10.3357 10.3357 10.6725 10.6725 10.7338 10.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5302 ( 5092 PWs) bands (ev): -22.2722 -22.2722 -22.1694 -22.1694 -20.2665 -20.2665 -20.2402 -20.2402 -18.9978 -18.9978 -18.9697 -18.9697 -7.1500 -7.1500 -6.9094 -6.9094 -6.4074 -6.4074 -6.1516 -6.1516 -6.0011 -6.0011 -5.7861 -5.7861 -4.3528 -4.3528 -4.2096 -4.2096 -0.9570 -0.9570 -0.7400 -0.7400 -0.7088 -0.7088 -0.6052 -0.6052 -0.2418 -0.2418 -0.2141 -0.2141 -0.1447 -0.1447 -0.0519 -0.0519 -0.0503 -0.0503 0.0560 0.0560 8.9556 8.9556 9.8083 9.8083 10.0682 10.0682 10.3200 10.3200 10.5775 10.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2019 0.1326 ( 5093 PWs) bands (ev): -22.3009 -22.3009 -22.1657 -22.1657 -20.2483 -20.2483 -20.2042 -20.2042 -18.9950 -18.9950 -18.9894 -18.9894 -7.1542 -7.1542 -6.8503 -6.8503 -6.3788 -6.3788 -6.1874 -6.1874 -6.0420 -6.0420 -5.8825 -5.8825 -4.4526 -4.4526 -4.2041 -4.2041 -0.8684 -0.8684 -0.8342 -0.8342 -0.7752 -0.7752 -0.6031 -0.6031 -0.1440 -0.1440 -0.1109 -0.1109 -0.0553 -0.0553 0.0009 0.0009 0.0100 0.0100 0.0542 0.0542 7.4557 7.4557 9.7955 9.7955 10.1548 10.1548 10.4407 10.4407 11.1876 11.1879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2019 0.3977 ( 5093 PWs) bands (ev): -22.2726 -22.2726 -22.1760 -22.1760 -20.2561 -20.2561 -20.2345 -20.2345 -18.9957 -18.9957 -18.9788 -18.9788 -7.1207 -7.1207 -6.8958 -6.8958 -6.3614 -6.3614 -6.1245 -6.1245 -6.0717 -6.0717 -5.8674 -5.8674 -4.3388 -4.3388 -4.2507 -4.2507 -0.8546 -0.8546 -0.7874 -0.7874 -0.6995 -0.6995 -0.5941 -0.5941 -0.2410 -0.2410 -0.2139 -0.2139 -0.1410 -0.1410 -0.0502 -0.0502 -0.0241 -0.0241 0.0261 0.0261 8.4764 8.4764 10.0131 10.0131 10.2883 10.2883 10.5678 10.5678 10.9654 10.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2019 0.6628 ( 5083 PWs) bands (ev): -22.2547 -22.2547 -22.1823 -22.1823 -20.2620 -20.2620 -20.2521 -20.2521 -18.9956 -18.9956 -18.9733 -18.9733 -7.1026 -7.1026 -6.9288 -6.9288 -6.3628 -6.3628 -6.1615 -6.1615 -5.9831 -5.9831 -5.8532 -5.8532 -4.3383 -4.3383 -4.2019 -4.2019 -0.9905 -0.9905 -0.7883 -0.7883 -0.6700 -0.6700 -0.6254 -0.6254 -0.2241 -0.2241 -0.1888 -0.1888 -0.0957 -0.0957 -0.0859 -0.0859 -0.0818 -0.0818 0.0126 0.0126 9.7357 9.7357 9.8849 9.8849 9.9301 9.9301 10.2188 10.2188 10.3835 10.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4039 0.2651 ( 5087 PWs) bands (ev): -22.2498 -22.2498 -22.1988 -22.1988 -20.2539 -20.2539 -20.2334 -20.2334 -18.9931 -18.9931 -18.9875 -18.9875 -7.0355 -7.0355 -6.9207 -6.9207 -6.2415 -6.2415 -6.1473 -6.1473 -6.0745 -6.0745 -6.0356 -6.0356 -4.3365 -4.3365 -4.2343 -4.2343 -0.8591 -0.8591 -0.7920 -0.7920 -0.6646 -0.6646 -0.6342 -0.6342 -0.2305 -0.2305 -0.2109 -0.2109 -0.1670 -0.1670 -0.0723 -0.0723 -0.0037 -0.0037 0.0092 0.0092 8.6501 8.6501 9.8321 9.8321 10.7631 10.7631 10.8124 10.8124 11.3797 11.3798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4039 0.5302 ( 5091 PWs) bands (ev): -22.2283 -22.2283 -22.2131 -22.2131 -20.2592 -20.2592 -20.2428 -20.2428 -18.9916 -18.9916 -18.9855 -18.9855 -7.0097 -7.0097 -6.9576 -6.9576 -6.2471 -6.2471 -6.1564 -6.1564 -6.0407 -6.0407 -6.0104 -6.0104 -4.3386 -4.3386 -4.2087 -4.2087 -0.8795 -0.8795 -0.8582 -0.8582 -0.6747 -0.6747 -0.6120 -0.6120 -0.2264 -0.2264 -0.1975 -0.1975 -0.1347 -0.1347 -0.1051 -0.1051 -0.0310 -0.0310 0.0017 0.0017 9.2967 9.2967 9.5981 9.5981 10.6824 10.6824 10.7519 10.7519 11.1014 11.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4039-0.0000 ( 5106 PWs) bands (ev): -22.2629 -22.2629 -22.1898 -22.1898 -20.2608 -20.2608 -20.2171 -20.2171 -18.9937 -18.9937 -18.9898 -18.9898 -7.0597 -7.0597 -6.8978 -6.8978 -6.2709 -6.2709 -6.1672 -6.1672 -6.0669 -6.0669 -5.9945 -5.9945 -4.4179 -4.4179 -4.1687 -4.1687 -0.8658 -0.8658 -0.8264 -0.8264 -0.7624 -0.7624 -0.6160 -0.6160 -0.2359 -0.2359 -0.2124 -0.2124 -0.0604 -0.0604 -0.0332 -0.0332 0.0021 0.0021 0.0412 0.0412 8.1838 8.1838 9.9547 9.9547 10.4420 10.4421 10.6785 10.6785 11.3740 11.3741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0279 0.1326 ( 5093 PWs) bands (ev): -22.3009 -22.3009 -22.1657 -22.1657 -20.2483 -20.2483 -20.2042 -20.2042 -18.9950 -18.9950 -18.9894 -18.9894 -7.1542 -7.1542 -6.8503 -6.8503 -6.3788 -6.3788 -6.1874 -6.1874 -6.0420 -6.0420 -5.8825 -5.8825 -4.4526 -4.4526 -4.2041 -4.2041 -0.8684 -0.8684 -0.8342 -0.8342 -0.7752 -0.7752 -0.6031 -0.6031 -0.1440 -0.1440 -0.1109 -0.1109 -0.0553 -0.0553 0.0009 0.0009 0.0100 0.0100 0.0542 0.0542 7.4557 7.4557 9.7955 9.7955 10.1548 10.1548 10.4407 10.4407 11.1876 11.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0279 0.3977 ( 5093 PWs) bands (ev): -22.2726 -22.2726 -22.1760 -22.1760 -20.2561 -20.2561 -20.2345 -20.2345 -18.9957 -18.9957 -18.9788 -18.9788 -7.1207 -7.1207 -6.8958 -6.8958 -6.3614 -6.3614 -6.1245 -6.1245 -6.0717 -6.0717 -5.8674 -5.8674 -4.3388 -4.3388 -4.2507 -4.2507 -0.8546 -0.8546 -0.7874 -0.7874 -0.6995 -0.6995 -0.5941 -0.5941 -0.2410 -0.2410 -0.2139 -0.2139 -0.1410 -0.1410 -0.0502 -0.0502 -0.0241 -0.0241 0.0261 0.0261 8.4764 8.4764 10.0131 10.0131 10.2883 10.2883 10.5678 10.5678 10.9654 10.9655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0279 0.6628 ( 5083 PWs) bands (ev): -22.2547 -22.2547 -22.1823 -22.1823 -20.2620 -20.2620 -20.2521 -20.2521 -18.9956 -18.9956 -18.9733 -18.9733 -7.1026 -7.1026 -6.9288 -6.9288 -6.3628 -6.3628 -6.1615 -6.1615 -5.9831 -5.9831 -5.8532 -5.8532 -4.3383 -4.3383 -4.2019 -4.2019 -0.9905 -0.9905 -0.7883 -0.7883 -0.6700 -0.6700 -0.6254 -0.6254 -0.2241 -0.2241 -0.1888 -0.1888 -0.0957 -0.0957 -0.0859 -0.0859 -0.0818 -0.0818 0.0126 0.0126 9.7357 9.7357 9.8849 9.8849 9.9301 9.9301 10.2188 10.2188 10.3834 10.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2299 0.2651 ( 5106 PWs) bands (ev): -22.2629 -22.2629 -22.1898 -22.1898 -20.2608 -20.2608 -20.2171 -20.2171 -18.9936 -18.9936 -18.9899 -18.9899 -7.0597 -7.0597 -6.8978 -6.8978 -6.2709 -6.2709 -6.1672 -6.1672 -6.0669 -6.0669 -5.9945 -5.9945 -4.4179 -4.4179 -4.1687 -4.1687 -0.8658 -0.8658 -0.8265 -0.8265 -0.7623 -0.7623 -0.6159 -0.6159 -0.2359 -0.2359 -0.2125 -0.2125 -0.0603 -0.0603 -0.0333 -0.0333 0.0022 0.0022 0.0411 0.0411 8.1838 8.1838 9.9547 9.9547 10.4420 10.4420 10.6785 10.6785 11.3740 11.3743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2299 0.5302 ( 5079 PWs) bands (ev): -22.2384 -22.2384 -22.2024 -22.2024 -20.2610 -20.2610 -20.2484 -20.2484 -18.9881 -18.9881 -18.9793 -18.9793 -7.0313 -7.0313 -6.9509 -6.9509 -6.2826 -6.2826 -6.1601 -6.1601 -6.0334 -6.0334 -5.9850 -5.9850 -4.3030 -4.3030 -4.2503 -4.2503 -0.8920 -0.8920 -0.8096 -0.8096 -0.6937 -0.6937 -0.6306 -0.6306 -0.2193 -0.2193 -0.1516 -0.1516 -0.1090 -0.1090 -0.0795 -0.0795 -0.0488 -0.0488 -0.0202 -0.0202 9.2963 9.2963 10.1097 10.1097 10.2081 10.2081 10.3403 10.3403 11.0316 11.0317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2299 0.0000 ( 5095 PWs) bands (ev): -22.2778 -22.2778 -22.1820 -22.1820 -20.2609 -20.2609 -20.1970 -20.1970 -18.9973 -18.9973 -18.9971 -18.9971 -7.0813 -7.0813 -6.8696 -6.8696 -6.2700 -6.2700 -6.2258 -6.2258 -6.0312 -6.0312 -5.9688 -5.9688 -4.4983 -4.4983 -4.1095 -4.1095 -0.8787 -0.8787 -0.8631 -0.8631 -0.8001 -0.8001 -0.7799 -0.7799 -0.1506 -0.1506 -0.0661 -0.0661 -0.0311 -0.0311 -0.0203 -0.0203 -0.0006 -0.0006 0.0739 0.0739 7.6936 7.6936 9.7161 9.7161 10.3527 10.3527 10.3685 10.3685 11.5554 11.5554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4318 0.3977 ( 5091 PWs) bands (ev): -22.2283 -22.2283 -22.2131 -22.2131 -20.2592 -20.2592 -20.2428 -20.2428 -18.9916 -18.9916 -18.9854 -18.9854 -7.0097 -7.0097 -6.9576 -6.9576 -6.2471 -6.2471 -6.1564 -6.1564 -6.0407 -6.0407 -6.0104 -6.0104 -4.3385 -4.3385 -4.2087 -4.2087 -0.8795 -0.8795 -0.8582 -0.8582 -0.6747 -0.6747 -0.6120 -0.6120 -0.2265 -0.2265 -0.1975 -0.1975 -0.1347 -0.1347 -0.1051 -0.1051 -0.0310 -0.0310 0.0018 0.0018 9.2967 9.2967 9.5981 9.5981 10.6824 10.6824 10.7519 10.7519 11.1013 11.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4318 0.6628 ( 5079 PWs) bands (ev): -22.2384 -22.2384 -22.2024 -22.2024 -20.2610 -20.2610 -20.2484 -20.2484 -18.9882 -18.9882 -18.9792 -18.9792 -7.0313 -7.0313 -6.9509 -6.9509 -6.2826 -6.2826 -6.1601 -6.1601 -6.0334 -6.0334 -5.9850 -5.9850 -4.3029 -4.3029 -4.2504 -4.2504 -0.8921 -0.8921 -0.8096 -0.8096 -0.6937 -0.6937 -0.6305 -0.6305 -0.2194 -0.2194 -0.1515 -0.1515 -0.1091 -0.1091 -0.0795 -0.0795 -0.0489 -0.0489 -0.0201 -0.0201 9.2963 9.2963 10.1097 10.1097 10.2081 10.2081 10.3403 10.3403 11.0317 11.0317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4318-0.1326 ( 5098 PWs) bands (ev): -22.2302 -22.2302 -22.2118 -22.2118 -20.2761 -20.2761 -20.2126 -20.2126 -18.9985 -18.9985 -18.9959 -18.9959 -7.0081 -7.0081 -6.9483 -6.9483 -6.2279 -6.2279 -6.1604 -6.1604 -6.0540 -6.0540 -5.9602 -5.9602 -4.4523 -4.4523 -4.0865 -4.0865 -0.9783 -0.9783 -0.8374 -0.8374 -0.7740 -0.7740 -0.7061 -0.7061 -0.2920 -0.2920 -0.1185 -0.1185 -0.0917 -0.0917 -0.0506 -0.0506 -0.0263 -0.0263 0.0510 0.0510 8.6383 8.6383 9.4942 9.4942 10.5592 10.5592 11.2171 11.2171 11.2986 11.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3760-0.1326 ( 5093 PWs) bands (ev): -22.2726 -22.2726 -22.1760 -22.1760 -20.2561 -20.2561 -20.2345 -20.2345 -18.9958 -18.9958 -18.9787 -18.9787 -7.1207 -7.1207 -6.8958 -6.8958 -6.3614 -6.3614 -6.1245 -6.1245 -6.0717 -6.0717 -5.8674 -5.8674 -4.3388 -4.3388 -4.2508 -4.2508 -0.8546 -0.8546 -0.7875 -0.7875 -0.6995 -0.6995 -0.5941 -0.5941 -0.2410 -0.2410 -0.2140 -0.2140 -0.1411 -0.1411 -0.0502 -0.0502 -0.0241 -0.0241 0.0262 0.0262 8.4764 8.4764 10.0131 10.0131 10.2883 10.2883 10.5678 10.5678 10.9653 10.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3760 0.3977 ( 5106 PWs) bands (ev): -22.2506 -22.2506 -22.1872 -22.1872 -20.2642 -20.2642 -20.2380 -20.2380 -19.0000 -19.0000 -18.9844 -18.9844 -7.0909 -7.0909 -6.9194 -6.9194 -6.2999 -6.2999 -6.1595 -6.1595 -6.0215 -6.0215 -5.8617 -5.8617 -4.3693 -4.3693 -4.1740 -4.1740 -0.9249 -0.9249 -0.8780 -0.8780 -0.6521 -0.6521 -0.6211 -0.6211 -0.2298 -0.2298 -0.1910 -0.1910 -0.1528 -0.1528 -0.1413 -0.1413 -0.0272 -0.0272 -0.0103 -0.0103 9.1457 9.1458 9.8209 9.8209 10.2841 10.2841 11.1338 11.1339 11.1828 11.1829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3760-0.6628 ( 5093 PWs) bands (ev): -22.2369 -22.2369 -22.1941 -22.1941 -20.2819 -20.2819 -20.2269 -20.2269 -18.9995 -18.9995 -18.9920 -18.9920 -7.0727 -7.0727 -6.9400 -6.9400 -6.2790 -6.2790 -6.1893 -6.1893 -5.9492 -5.9492 -5.8519 -5.8519 -4.4227 -4.4227 -4.0877 -4.0877 -1.0160 -1.0160 -0.9392 -0.9392 -0.7146 -0.7146 -0.6401 -0.6401 -0.2965 -0.2965 -0.1661 -0.1661 -0.0998 -0.0998 -0.0785 -0.0785 -0.0574 -0.0574 0.0206 0.0206 9.3829 9.3829 9.5085 9.5085 10.4120 10.4120 10.7309 10.7309 11.0917 11.0917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1740 0.0000 ( 5104 PWs) bands (ev): -22.3038 -22.3038 -22.1603 -22.1603 -20.2493 -20.2493 -20.2110 -20.2110 -18.9951 -18.9951 -18.9839 -18.9839 -7.1841 -7.1841 -6.8556 -6.8556 -6.4116 -6.4116 -6.1434 -6.1434 -6.0834 -6.0834 -5.8067 -5.8067 -4.4191 -4.4191 -4.2420 -4.2420 -0.8470 -0.8470 -0.8118 -0.8118 -0.7376 -0.7376 -0.5661 -0.5661 -0.2407 -0.2407 -0.1139 -0.1139 -0.0731 -0.0731 -0.0066 -0.0066 0.0036 0.0036 0.0602 0.0602 7.5682 7.5682 9.5981 9.5981 10.3357 10.3357 10.6725 10.6725 10.7338 10.7338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1740 0.2651 ( 5077 PWs) bands (ev): -22.2872 -22.2872 -22.1660 -22.1660 -20.2485 -20.2485 -20.2308 -20.2308 -18.9987 -18.9987 -18.9799 -18.9799 -7.1641 -7.1641 -6.8749 -6.8749 -6.3731 -6.3731 -6.1167 -6.1167 -6.1077 -6.1077 -5.7994 -5.7994 -4.3241 -4.3241 -4.2970 -4.2970 -0.8533 -0.8533 -0.8255 -0.8255 -0.6009 -0.6009 -0.5749 -0.5749 -0.2562 -0.2562 -0.2407 -0.2407 -0.1469 -0.1469 -0.0250 -0.0250 -0.0172 -0.0172 0.0155 0.0155 8.1143 8.1143 9.7766 9.7766 10.6218 10.6219 10.7716 10.7716 10.7910 10.7910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1740 0.5302 ( 5075 PWs) bands (ev): -22.2599 -22.2599 -22.1752 -22.1752 -20.2621 -20.2621 -20.2477 -20.2477 -18.9997 -18.9997 -18.9795 -18.9795 -7.1335 -7.1335 -6.9144 -6.9144 -6.3480 -6.3480 -6.1694 -6.1694 -5.9889 -5.9889 -5.7795 -5.7795 -4.3663 -4.3663 -4.1726 -4.1726 -0.9702 -0.9702 -0.8766 -0.8766 -0.6515 -0.6515 -0.6216 -0.6216 -0.2204 -0.2204 -0.1806 -0.1806 -0.1311 -0.1311 -0.1038 -0.1038 -0.0626 -0.0626 -0.0231 -0.0231 9.2499 9.2499 9.9933 9.9933 10.2624 10.2624 10.3820 10.3820 10.4816 10.4817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0558 0.2651 ( 5087 PWs) bands (ev): -22.2498 -22.2498 -22.1988 -22.1988 -20.2539 -20.2539 -20.2334 -20.2334 -18.9931 -18.9931 -18.9875 -18.9875 -7.0355 -7.0355 -6.9207 -6.9207 -6.2415 -6.2415 -6.1473 -6.1473 -6.0745 -6.0745 -6.0356 -6.0356 -4.3365 -4.3365 -4.2343 -4.2343 -0.8591 -0.8591 -0.7920 -0.7920 -0.6646 -0.6646 -0.6342 -0.6342 -0.2305 -0.2305 -0.2109 -0.2109 -0.1670 -0.1670 -0.0723 -0.0723 -0.0037 -0.0037 0.0092 0.0092 8.6501 8.6501 9.8321 9.8321 10.7631 10.7631 10.8124 10.8124 11.3797 11.3797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0558 0.5302 ( 5091 PWs) bands (ev): -22.2283 -22.2283 -22.2131 -22.2131 -20.2592 -20.2592 -20.2428 -20.2428 -18.9916 -18.9916 -18.9855 -18.9855 -7.0097 -7.0097 -6.9576 -6.9576 -6.2471 -6.2471 -6.1564 -6.1564 -6.0407 -6.0407 -6.0104 -6.0104 -4.3386 -4.3386 -4.2087 -4.2087 -0.8795 -0.8795 -0.8582 -0.8582 -0.6747 -0.6747 -0.6120 -0.6120 -0.2264 -0.2264 -0.1975 -0.1975 -0.1347 -0.1347 -0.1051 -0.1051 -0.0310 -0.0310 0.0017 0.0017 9.2967 9.2967 9.5981 9.5981 10.6824 10.6824 10.7519 10.7519 11.1014 11.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0558 0.0000 ( 5106 PWs) bands (ev): -22.2629 -22.2629 -22.1898 -22.1898 -20.2608 -20.2608 -20.2171 -20.2171 -18.9937 -18.9937 -18.9898 -18.9898 -7.0597 -7.0597 -6.8978 -6.8978 -6.2709 -6.2709 -6.1672 -6.1672 -6.0669 -6.0669 -5.9945 -5.9945 -4.4179 -4.4179 -4.1687 -4.1687 -0.8658 -0.8658 -0.8264 -0.8264 -0.7624 -0.7624 -0.6160 -0.6160 -0.2359 -0.2359 -0.2124 -0.2124 -0.0604 -0.0604 -0.0332 -0.0332 0.0021 0.0021 0.0412 0.0412 8.1838 8.1838 9.9547 9.9547 10.4421 10.4421 10.6785 10.6785 11.3740 11.3741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2578 0.3977 ( 5091 PWs) bands (ev): -22.2283 -22.2283 -22.2131 -22.2131 -20.2592 -20.2592 -20.2428 -20.2428 -18.9916 -18.9916 -18.9854 -18.9854 -7.0097 -7.0097 -6.9576 -6.9576 -6.2471 -6.2471 -6.1564 -6.1564 -6.0407 -6.0407 -6.0104 -6.0104 -4.3385 -4.3385 -4.2087 -4.2087 -0.8795 -0.8795 -0.8582 -0.8582 -0.6747 -0.6747 -0.6120 -0.6120 -0.2265 -0.2265 -0.1975 -0.1975 -0.1347 -0.1347 -0.1051 -0.1051 -0.0310 -0.0310 0.0018 0.0018 9.2967 9.2967 9.5981 9.5981 10.6824 10.6824 10.7519 10.7519 11.1013 11.1014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2578 0.6628 ( 5079 PWs) bands (ev): -22.2384 -22.2384 -22.2024 -22.2024 -20.2610 -20.2610 -20.2484 -20.2484 -18.9882 -18.9882 -18.9792 -18.9792 -7.0313 -7.0313 -6.9509 -6.9509 -6.2826 -6.2826 -6.1601 -6.1601 -6.0334 -6.0334 -5.9850 -5.9850 -4.3029 -4.3029 -4.2504 -4.2504 -0.8921 -0.8921 -0.8096 -0.8096 -0.6937 -0.6937 -0.6305 -0.6305 -0.2194 -0.2194 -0.1515 -0.1515 -0.1091 -0.1091 -0.0795 -0.0795 -0.0489 -0.0489 -0.0201 -0.0201 9.2963 9.2963 10.1097 10.1097 10.2081 10.2081 10.3403 10.3403 11.0316 11.0317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2578-0.1326 ( 5098 PWs) bands (ev): -22.2302 -22.2302 -22.2118 -22.2118 -20.2761 -20.2761 -20.2126 -20.2126 -18.9985 -18.9985 -18.9959 -18.9959 -7.0081 -7.0081 -6.9483 -6.9483 -6.2279 -6.2279 -6.1604 -6.1604 -6.0540 -6.0540 -5.9602 -5.9602 -4.4523 -4.4523 -4.0865 -4.0865 -0.9783 -0.9783 -0.8374 -0.8374 -0.7740 -0.7740 -0.7061 -0.7061 -0.2920 -0.2920 -0.1185 -0.1185 -0.0917 -0.0917 -0.0506 -0.0506 -0.0263 -0.0263 0.0510 0.0510 8.6383 8.6383 9.4942 9.4942 10.5592 10.5592 11.2171 11.2171 11.2986 11.2986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4597 0.5302 ( 5083 PWs) bands (ev): -22.2547 -22.2547 -22.1823 -22.1823 -20.2620 -20.2620 -20.2521 -20.2521 -18.9957 -18.9957 -18.9732 -18.9732 -7.1026 -7.1026 -6.9288 -6.9288 -6.3628 -6.3628 -6.1615 -6.1615 -5.9831 -5.9831 -5.8532 -5.8532 -4.3382 -4.3382 -4.2019 -4.2019 -0.9905 -0.9905 -0.7884 -0.7884 -0.6700 -0.6700 -0.6253 -0.6253 -0.2242 -0.2242 -0.1889 -0.1889 -0.0957 -0.0957 -0.0859 -0.0859 -0.0817 -0.0817 0.0126 0.0126 9.7357 9.7357 9.8849 9.8849 9.9301 9.9301 10.2188 10.2188 10.3834 10.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4597 1.0604 ( 5093 PWs) bands (ev): -22.2369 -22.2369 -22.1941 -22.1941 -20.2819 -20.2819 -20.2269 -20.2269 -18.9996 -18.9996 -18.9918 -18.9918 -7.0727 -7.0727 -6.9400 -6.9400 -6.2790 -6.2790 -6.1893 -6.1893 -5.9492 -5.9492 -5.8519 -5.8519 -4.4227 -4.4227 -4.0877 -4.0877 -1.0160 -1.0160 -0.9393 -0.9393 -0.7145 -0.7145 -0.6401 -0.6401 -0.2965 -0.2965 -0.1662 -0.1662 -0.0999 -0.0999 -0.0784 -0.0784 -0.0573 -0.0573 0.0207 0.0207 9.3829 9.3829 9.5085 9.5085 10.4120 10.4120 10.7309 10.7309 11.0917 11.0917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4597-0.0000 ( 5120 PWs) bands (ev): -22.2257 -22.2257 -22.2014 -22.2014 -20.2992 -20.2992 -20.2050 -20.2050 -19.0037 -19.0037 -19.0034 -19.0034 -7.0472 -7.0472 -6.9602 -6.9602 -6.2314 -6.2314 -6.2172 -6.2172 -5.8958 -5.8958 -5.8467 -5.8467 -4.4866 -4.4866 -4.0026 -4.0026 -1.1420 -1.1420 -0.8651 -0.8651 -0.8584 -0.8584 -0.6446 -0.6446 -0.4503 -0.4503 -0.0956 -0.0956 -0.0860 -0.0860 -0.0653 -0.0653 -0.0374 -0.0374 0.0948 0.0948 9.1167 9.1167 9.1920 9.1920 10.4665 10.4665 10.5806 10.5806 11.4230 11.4230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3480 0.0000 ( 5092 PWs) bands (ev): -22.2722 -22.2722 -22.1694 -22.1694 -20.2665 -20.2665 -20.2402 -20.2402 -18.9979 -18.9979 -18.9696 -18.9696 -7.1500 -7.1500 -6.9094 -6.9094 -6.4073 -6.4073 -6.1516 -6.1516 -6.0011 -6.0011 -5.7861 -5.7861 -4.3527 -4.3527 -4.2097 -4.2097 -0.9571 -0.9571 -0.7401 -0.7401 -0.7087 -0.7087 -0.6051 -0.6051 -0.2419 -0.2419 -0.2142 -0.2142 -0.1446 -0.1446 -0.0519 -0.0519 -0.0504 -0.0504 0.0561 0.0561 8.9556 8.9556 9.8083 9.8083 10.0683 10.0683 10.3200 10.3200 10.5775 10.5775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3480 0.2651 ( 5075 PWs) bands (ev): -22.2599 -22.2599 -22.1752 -22.1752 -20.2621 -20.2621 -20.2477 -20.2477 -18.9998 -18.9998 -18.9794 -18.9794 -7.1335 -7.1335 -6.9144 -6.9144 -6.3480 -6.3480 -6.1694 -6.1694 -5.9889 -5.9889 -5.7795 -5.7795 -4.3663 -4.3663 -4.1726 -4.1726 -0.9703 -0.9703 -0.8767 -0.8767 -0.6515 -0.6515 -0.6215 -0.6215 -0.2205 -0.2205 -0.1806 -0.1806 -0.1311 -0.1311 -0.1038 -0.1038 -0.0625 -0.0625 -0.0230 -0.0230 9.2499 9.2499 9.9933 9.9933 10.2624 10.2624 10.3820 10.3820 10.4817 10.4817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3480 0.5302 ( 5106 PWs) bands (ev): -22.2398 -22.2398 -22.1846 -22.1846 -20.2951 -20.2951 -20.2178 -20.2178 -19.0041 -19.0041 -18.9965 -18.9965 -7.1005 -7.1005 -6.9375 -6.9375 -6.2699 -6.2699 -6.2012 -6.2012 -5.9228 -5.9228 -5.7629 -5.7629 -4.4519 -4.4519 -4.0381 -4.0381 -1.1132 -1.1132 -0.9152 -0.9152 -0.7937 -0.7937 -0.6207 -0.6207 -0.3825 -0.3825 -0.1275 -0.1275 -0.1030 -0.1030 -0.0800 -0.0800 -0.0706 -0.0706 0.0538 0.0538 9.1632 9.1632 9.7654 9.7654 10.1880 10.1880 10.6935 10.6935 10.9662 10.9662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1461 0.1326 ( 5093 PWs) bands (ev): -22.2726 -22.2726 -22.1760 -22.1760 -20.2561 -20.2561 -20.2345 -20.2345 -18.9958 -18.9958 -18.9787 -18.9787 -7.1207 -7.1207 -6.8958 -6.8958 -6.3614 -6.3614 -6.1245 -6.1245 -6.0717 -6.0717 -5.8674 -5.8674 -4.3388 -4.3388 -4.2508 -4.2508 -0.8546 -0.8546 -0.7875 -0.7875 -0.6995 -0.6995 -0.5941 -0.5941 -0.2410 -0.2410 -0.2140 -0.2140 -0.1411 -0.1411 -0.0502 -0.0502 -0.0241 -0.0241 0.0262 0.0262 8.4764 8.4764 10.0131 10.0131 10.2883 10.2883 10.5678 10.5678 10.9654 10.9654 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1461 0.3977 ( 5106 PWs) bands (ev): -22.2506 -22.2506 -22.1872 -22.1872 -20.2642 -20.2642 -20.2380 -20.2380 -19.0000 -19.0000 -18.9844 -18.9844 -7.0909 -7.0909 -6.9194 -6.9194 -6.2999 -6.2999 -6.1595 -6.1595 -6.0215 -6.0215 -5.8617 -5.8617 -4.3693 -4.3693 -4.1740 -4.1740 -0.9249 -0.9249 -0.8780 -0.8780 -0.6521 -0.6521 -0.6211 -0.6211 -0.2298 -0.2298 -0.1910 -0.1910 -0.1528 -0.1528 -0.1413 -0.1413 -0.0272 -0.0272 -0.0103 -0.0103 9.1457 9.1457 9.8209 9.8209 10.2841 10.2841 11.1338 11.1338 11.1828 11.1828 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1461 0.6628 ( 5093 PWs) bands (ev): -22.2369 -22.2369 -22.1941 -22.1941 -20.2819 -20.2819 -20.2269 -20.2269 -18.9995 -18.9995 -18.9920 -18.9920 -7.0727 -7.0727 -6.9400 -6.9400 -6.2790 -6.2790 -6.1893 -6.1893 -5.9492 -5.9492 -5.8519 -5.8519 -4.4227 -4.4227 -4.0877 -4.0877 -1.0160 -1.0160 -0.9392 -0.9392 -0.7146 -0.7146 -0.6401 -0.6401 -0.2965 -0.2965 -0.1661 -0.1661 -0.0998 -0.0998 -0.0785 -0.0785 -0.0574 -0.0574 0.0206 0.0206 9.3829 9.3829 9.5085 9.5085 10.4120 10.4120 10.7309 10.7309 11.0917 11.0919 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0994 ev ! total energy = -316.24156141 Ry Harris-Foulkes estimate = -316.24156141 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -139.29484077 Ry hartree contribution = 93.13485506 Ry xc contribution = -78.82325120 Ry ewald contribution = -191.25832451 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbHF2.save init_run : 2.05s CPU 2.19s WALL ( 1 calls) electrons : 49.30s CPU 50.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.78s CPU 1.86s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 42.32s CPU 43.15s WALL ( 8 calls) sum_band : 6.48s CPU 6.54s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 0.43s CPU 0.46s WALL ( 9 calls) mix_rho : 0.02s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 663 calls) cegterg : 41.02s CPU 41.58s WALL ( 312 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.81s WALL ( 312 calls) addusdens : 0.29s CPU 0.29s WALL ( 8 calls) Called by *egterg: h_psi : 26.90s CPU 27.41s WALL ( 1455 calls) s_psi : 2.54s CPU 2.50s WALL ( 1455 calls) g_psi : 0.06s CPU 0.06s WALL ( 1104 calls) cdiaghg : 9.39s CPU 9.41s WALL ( 1416 calls) cegterg:over : 1.14s CPU 1.21s WALL ( 1104 calls) cegterg:upda : 1.06s CPU 1.07s WALL ( 1104 calls) cegterg:last : 0.28s CPU 0.34s WALL ( 312 calls) cdiaghg:chol : 0.58s CPU 0.55s WALL ( 1416 calls) cdiaghg:inve : 0.31s CPU 0.34s WALL ( 1416 calls) cdiaghg:para : 0.50s CPU 0.57s WALL ( 2832 calls) Called by h_psi: h_psi:vloc : 24.22s CPU 24.67s WALL ( 1455 calls) h_psi:vnl : 2.61s CPU 2.66s WALL ( 1455 calls) add_vuspsi : 1.31s CPU 1.27s WALL ( 1455 calls) General routines calbec : 1.72s CPU 1.82s WALL ( 1767 calls) fft : 0.07s CPU 0.09s WALL ( 263 calls) ffts : 0.01s CPU 0.02s WALL ( 68 calls) fftw : 27.13s CPU 27.55s WALL ( 237148 calls) interpolate : 0.03s CPU 0.04s WALL ( 68 calls) Parallel routines fft_scatter : 10.52s CPU 10.93s WALL ( 237479 calls) PWSCF : 54.78s CPU 57.57s WALL This run was terminated on: 17:57:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=