Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:54:21 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 26 7 2582 1245 185 Max 43 27 8 2593 1267 194 Sum 3095 1919 547 186457 90441 13523 bravais-lattice index = 14 lattice parameter (alat) = 7.9123 a.u. unit-cell volume = 1893.0681 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 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)= 7.912283 celldm(2)= 1.921423 celldm(3)= 1.989014 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 1.921423 0.000000 ) a(3) = ( 0.000000 0.000000 1.989014 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.520447 -0.000000 ) b(3) = ( 0.000000 0.000000 0.502762 ) 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 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. # 3 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. # 4 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 O 6.00 15.99940 O( 1.00) 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) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9607117 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9945068 ) 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 =( 0.0000000 ) ( 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 ) ( 0.9607117 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9945068 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1675873), wk = 0.0370370 k( 3) = ( 0.0000000 0.1734825 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1734825 0.1675873), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1675873), wk = 0.0740741 k( 7) = ( 0.1666667 0.1734825 -0.0000000), wk = 0.0370370 k( 8) = ( 0.1666667 0.1734825 0.1675873), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1675873), wk = 0.0740741 k( 11) = ( 0.3333333 0.1734825 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.1734825 0.1675873), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1675873), wk = 0.0370370 k( 15) = ( -0.5000000 0.1734825 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1734825 0.1675873), wk = 0.0740741 k( 17) = ( -0.1666667 0.1734825 -0.0000000), wk = 0.0370370 k( 18) = ( -0.1666667 0.1734825 -0.1675873), wk = 0.0740741 k( 19) = ( -0.3333333 0.1734825 0.0000000), wk = 0.0370370 k( 20) = ( -0.3333333 0.1734825 -0.1675873), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 k( 17) = ( -0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0370370 k( 20) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 186457 G-vectors FFT dimensions: ( 45, 90, 96) Smooth grid: 90441 G-vectors FFT dimensions: ( 36, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 330, 116) NL pseudopotentials 0.66 Mb ( 165, 264) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2593) G-vector shells 0.01 Mb ( 1275) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.34 Mb ( 330, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.93 Mb ( 264, 2, 116) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.90853, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.1 total cpu time spent up to now is 20.0 secs total energy = -570.80052573 Ry Harris-Foulkes estimate = -572.47227856 Ry estimated scf accuracy < 2.29898060 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.9 total cpu time spent up to now is 32.1 secs total energy = -571.31177767 Ry Harris-Foulkes estimate = -572.50410999 Ry estimated scf accuracy < 2.49453584 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.4 total cpu time spent up to now is 41.8 secs total energy = -571.79109739 Ry Harris-Foulkes estimate = -571.80124583 Ry estimated scf accuracy < 0.02615501 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 6.9 total cpu time spent up to now is 60.3 secs total energy = -571.83336708 Ry Harris-Foulkes estimate = -571.85259149 Ry estimated scf accuracy < 0.05774731 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 70.2 secs total energy = -571.83792546 Ry Harris-Foulkes estimate = -571.83969804 Ry estimated scf accuracy < 0.00802040 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-06, avg # of iterations = 2.2 total cpu time spent up to now is 77.6 secs total energy = -571.83636901 Ry Harris-Foulkes estimate = -571.83812213 Ry estimated scf accuracy < 0.00423416 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 3.2 total cpu time spent up to now is 86.6 secs total energy = -571.83725351 Ry Harris-Foulkes estimate = -571.83726385 Ry estimated scf accuracy < 0.00002804 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-08, avg # of iterations = 3.8 total cpu time spent up to now is 98.3 secs total energy = -571.83726918 Ry Harris-Foulkes estimate = -571.83727058 Ry estimated scf accuracy < 0.00000612 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-09, avg # of iterations = 1.2 total cpu time spent up to now is 105.2 secs total energy = -571.83726946 Ry Harris-Foulkes estimate = -571.83726960 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 3.5 total cpu time spent up to now is 117.0 secs total energy = -571.83726965 Ry Harris-Foulkes estimate = -571.83726967 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 2.4 total cpu time spent up to now is 124.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11297 PWs) bands (ev): -22.6343 -22.6343 -22.6012 -22.6012 -22.5961 -22.5961 -22.5819 -22.5819 -19.0384 -19.0384 -19.0227 -19.0227 -18.9935 -18.9935 -18.9900 -18.9900 -16.7239 -16.7239 -16.7226 -16.7226 -16.7218 -16.7218 -16.7139 -16.7139 -7.4199 -7.4199 -7.2813 -7.2813 -7.2684 -7.2684 -7.2596 -7.2596 -6.6333 -6.6333 -6.5742 -6.5742 -6.4331 -6.4331 -6.4249 -6.4249 -6.4210 -6.4210 -6.3851 -6.3851 -6.3752 -6.3752 -6.3460 -6.3460 -4.9763 -4.9763 -4.9651 -4.9651 -4.9019 -4.9019 -4.7930 -4.7930 -1.8117 -1.8117 -1.7421 -1.7421 -1.6876 -1.6876 -1.6863 -1.6863 -0.6928 -0.6928 -0.6211 -0.6211 -0.3720 -0.3720 -0.2861 -0.2861 -0.2723 -0.2723 -0.2457 -0.2457 -0.2130 -0.2130 -0.1959 -0.1959 -0.1522 -0.1522 -0.1352 -0.1352 -0.0927 -0.0927 -0.0732 -0.0732 0.6001 0.6001 0.6128 0.6128 0.6384 0.6384 0.7072 0.7072 6.1770 6.1770 8.5111 8.5111 8.7420 8.7420 8.7996 8.7996 9.1232 9.1232 9.1423 9.1423 9.1713 9.1713 10.1302 10.1303 10.4004 10.4008 10.4657 10.4662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1676 ( 11286 PWs) bands (ev): -22.6264 -22.6264 -22.6099 -22.6099 -22.5924 -22.5924 -22.5852 -22.5852 -19.0284 -19.0284 -19.0132 -19.0132 -19.0068 -19.0068 -18.9960 -18.9960 -16.7285 -16.7285 -16.7276 -16.7276 -16.7142 -16.7142 -16.7117 -16.7117 -7.3871 -7.3871 -7.3194 -7.3194 -7.2645 -7.2645 -7.2596 -7.2596 -6.5889 -6.5889 -6.5380 -6.5380 -6.4850 -6.4850 -6.4382 -6.4382 -6.4191 -6.4191 -6.4163 -6.4163 -6.3672 -6.3672 -6.3511 -6.3511 -4.9618 -4.9618 -4.9224 -4.9224 -4.9143 -4.9143 -4.8309 -4.8309 -1.8226 -1.8226 -1.7721 -1.7721 -1.6853 -1.6853 -1.6480 -1.6480 -0.5983 -0.5983 -0.5499 -0.5499 -0.3468 -0.3468 -0.3343 -0.3343 -0.2868 -0.2868 -0.2376 -0.2376 -0.2174 -0.2174 -0.1945 -0.1945 -0.1878 -0.1878 -0.1552 -0.1552 -0.1365 -0.1365 -0.1184 -0.1184 0.5825 0.5825 0.5860 0.5860 0.6797 0.6797 0.7046 0.7046 6.6215 6.6215 7.6992 7.6992 8.7285 8.7285 8.7932 8.7932 9.0669 9.0669 9.1527 9.1527 9.8338 9.8338 9.9082 9.9082 10.1557 10.1557 10.3319 10.3319 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1735-0.0000 ( 11260 PWs) bands (ev): -22.6262 -22.6262 -22.6098 -22.6098 -22.5923 -22.5923 -22.5854 -22.5854 -19.0324 -19.0324 -19.0242 -19.0242 -18.9946 -18.9946 -18.9931 -18.9931 -16.7239 -16.7239 -16.7231 -16.7231 -16.7194 -16.7194 -16.7156 -16.7156 -7.3837 -7.3837 -7.3105 -7.3105 -7.2722 -7.2722 -7.2641 -7.2641 -6.5829 -6.5829 -6.5330 -6.5330 -6.4748 -6.4748 -6.4381 -6.4381 -6.4279 -6.4279 -6.4232 -6.4232 -6.3701 -6.3701 -6.3542 -6.3542 -4.9584 -4.9584 -4.9564 -4.9564 -4.8884 -4.8884 -4.8268 -4.8268 -1.8164 -1.8164 -1.7886 -1.7886 -1.6635 -1.6635 -1.6564 -1.6564 -0.6196 -0.6196 -0.4739 -0.4739 -0.4393 -0.4393 -0.3319 -0.3319 -0.2750 -0.2750 -0.2267 -0.2267 -0.2223 -0.2223 -0.2050 -0.2050 -0.1840 -0.1840 -0.1309 -0.1309 -0.1283 -0.1283 -0.1027 -0.1027 0.6041 0.6041 0.6185 0.6185 0.6226 0.6226 0.6656 0.6656 6.6483 6.6483 7.7612 7.7612 8.6664 8.6664 8.8595 8.8595 9.0722 9.0722 9.1080 9.1080 9.8360 9.8360 10.1277 10.1277 10.2065 10.2065 10.4458 10.4505 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1735 0.1676 ( 11277 PWs) bands (ev): -22.6198 -22.6198 -22.6098 -22.6098 -22.5948 -22.5948 -22.5895 -22.5895 -19.0242 -19.0242 -19.0167 -19.0167 -19.0042 -19.0042 -18.9991 -18.9991 -16.7280 -16.7280 -16.7275 -16.7275 -16.7138 -16.7138 -16.7125 -16.7125 -7.3593 -7.3593 -7.3134 -7.3134 -7.2882 -7.2882 -7.2736 -7.2736 -6.5545 -6.5545 -6.5065 -6.5065 -6.4731 -6.4731 -6.4574 -6.4574 -6.4398 -6.4398 -6.4182 -6.4182 -6.3925 -6.3925 -6.3658 -6.3658 -4.9430 -4.9430 -4.9252 -4.9252 -4.9006 -4.9006 -4.8550 -4.8550 -1.8183 -1.8183 -1.7955 -1.7955 -1.6648 -1.6648 -1.6487 -1.6487 -0.5584 -0.5584 -0.4993 -0.4993 -0.4483 -0.4483 -0.3528 -0.3528 -0.2793 -0.2793 -0.2651 -0.2651 -0.2084 -0.2084 -0.1978 -0.1978 -0.1685 -0.1685 -0.1425 -0.1425 -0.1267 -0.1267 -0.0898 -0.0898 0.5841 0.5841 0.5878 0.5878 0.6607 0.6607 0.6738 0.6738 7.0169 7.0169 7.9283 7.9283 7.9826 7.9826 8.4671 8.4671 9.2033 9.2033 9.6215 9.6215 9.6288 9.6288 9.9836 9.9836 10.1492 10.1492 10.2986 10.2988 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 11278 PWs) bands (ev): -22.6246 -22.6246 -22.5952 -22.5952 -22.5908 -22.5908 -22.5794 -22.5794 -19.0124 -19.0124 -18.9968 -18.9968 -18.9734 -18.9734 -18.9702 -18.9702 -16.7621 -16.7621 -16.7605 -16.7605 -16.7582 -16.7582 -16.7504 -16.7504 -7.4264 -7.4264 -7.3070 -7.3070 -7.2920 -7.2920 -7.2854 -7.2854 -6.6401 -6.6401 -6.5788 -6.5788 -6.4640 -6.4640 -6.4600 -6.4600 -6.4434 -6.4434 -6.4253 -6.4253 -6.4143 -6.4143 -6.3900 -6.3900 -4.8935 -4.8935 -4.8856 -4.8856 -4.8697 -4.8697 -4.8306 -4.8306 -1.9344 -1.9344 -1.8742 -1.8742 -1.8590 -1.8590 -1.8190 -1.8190 -0.5656 -0.5656 -0.5127 -0.5127 -0.3465 -0.3465 -0.2281 -0.2281 -0.2239 -0.2239 -0.2021 -0.2021 -0.1592 -0.1592 -0.1313 -0.1313 -0.0977 -0.0977 -0.0629 -0.0629 -0.0551 -0.0551 -0.0326 -0.0326 0.5644 0.5644 0.5762 0.5762 0.6348 0.6348 0.6761 0.6761 6.6436 6.6436 8.7917 8.7917 8.9282 8.9282 8.9788 8.9788 9.2442 9.2442 9.3525 9.3525 9.4782 9.4782 10.1352 10.1352 10.4438 10.4439 10.4832 10.4833 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1676 ( 11299 PWs) bands (ev): -22.6176 -22.6176 -22.6030 -22.6030 -22.5877 -22.5877 -22.5819 -22.5819 -19.0038 -19.0038 -18.9890 -18.9890 -18.9852 -18.9852 -18.9748 -18.9748 -16.7663 -16.7663 -16.7646 -16.7646 -16.7516 -16.7516 -16.7486 -16.7486 -7.3970 -7.3970 -7.3377 -7.3377 -7.2939 -7.2939 -7.2827 -7.2827 -6.5992 -6.5992 -6.5502 -6.5502 -6.5086 -6.5086 -6.4774 -6.4774 -6.4401 -6.4401 -6.4319 -6.4319 -6.4152 -6.4152 -6.4011 -6.4011 -4.8912 -4.8912 -4.8850 -4.8850 -4.8614 -4.8614 -4.8385 -4.8385 -1.9360 -1.9360 -1.8987 -1.8987 -1.8288 -1.8288 -1.8003 -1.8003 -0.5412 -0.5412 -0.5013 -0.5013 -0.3040 -0.3040 -0.2669 -0.2669 -0.2561 -0.2561 -0.2014 -0.2014 -0.1930 -0.1930 -0.1767 -0.1767 -0.1023 -0.1023 -0.0950 -0.0950 -0.0130 -0.0130 0.0040 0.0040 0.5522 0.5522 0.5562 0.5562 0.6630 0.6630 0.6801 0.6801 7.0263 7.0263 7.9694 7.9694 9.0426 9.0426 9.0770 9.0770 9.2130 9.2130 9.4405 9.4405 9.7727 9.7727 9.8495 9.8495 10.2416 10.2416 10.3388 10.3388 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1735-0.0000 ( 11306 PWs) bands (ev): -22.6174 -22.6174 -22.6028 -22.6028 -22.5878 -22.5878 -22.5822 -22.5822 -19.0068 -19.0068 -18.9987 -18.9987 -18.9743 -18.9743 -18.9730 -18.9730 -16.7600 -16.7600 -16.7591 -16.7591 -16.7588 -16.7588 -16.7533 -16.7533 -7.3958 -7.3958 -7.3295 -7.3295 -7.3001 -7.3001 -7.2862 -7.2862 -6.6000 -6.6000 -6.5415 -6.5415 -6.5062 -6.5062 -6.4754 -6.4754 -6.4411 -6.4411 -6.4265 -6.4265 -6.4239 -6.4239 -6.4058 -6.4058 -4.8990 -4.8990 -4.8818 -4.8818 -4.8606 -4.8606 -4.8397 -4.8397 -1.9410 -1.9410 -1.9136 -1.9136 -1.8171 -1.8171 -1.7942 -1.7942 -0.5169 -0.5169 -0.4284 -0.4284 -0.3923 -0.3923 -0.2827 -0.2827 -0.2621 -0.2621 -0.2348 -0.2348 -0.1618 -0.1618 -0.1315 -0.1315 -0.0909 -0.0909 -0.0707 -0.0707 -0.0322 -0.0322 -0.0150 -0.0150 0.5677 0.5677 0.5961 0.5961 0.6000 0.6000 0.6466 0.6466 7.0604 7.0604 8.0602 8.0602 8.9291 8.9291 9.1500 9.1500 9.2641 9.2641 9.3065 9.3065 9.9576 9.9576 10.0388 10.0388 10.0905 10.0905 10.2923 10.2924 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1735 0.1676 ( 11299 PWs) bands (ev): -22.6118 -22.6118 -22.6029 -22.6029 -22.5900 -22.5900 -22.5855 -22.5855 -18.9999 -18.9999 -18.9928 -18.9928 -18.9824 -18.9824 -18.9777 -18.9777 -16.7652 -16.7652 -16.7644 -16.7644 -16.7515 -16.7515 -16.7500 -16.7500 -7.3737 -7.3737 -7.3341 -7.3341 -7.3098 -7.3098 -7.2973 -7.2973 -6.5738 -6.5738 -6.5225 -6.5225 -6.5111 -6.5111 -6.4837 -6.4837 -6.4513 -6.4513 -6.4429 -6.4429 -6.4296 -6.4296 -6.4065 -6.4065 -4.8888 -4.8888 -4.8741 -4.8741 -4.8652 -4.8652 -4.8475 -4.8475 -1.9341 -1.9341 -1.9171 -1.9171 -1.8166 -1.8166 -1.8046 -1.8046 -0.4968 -0.4968 -0.4609 -0.4609 -0.3707 -0.3707 -0.3378 -0.3378 -0.2376 -0.2376 -0.2191 -0.2191 -0.1541 -0.1541 -0.1121 -0.1121 -0.0962 -0.0962 -0.0857 -0.0857 -0.0373 -0.0373 -0.0079 -0.0079 0.5585 0.5585 0.5640 0.5640 0.6376 0.6376 0.6519 0.6519 7.3867 7.3867 8.1739 8.1739 8.3137 8.3137 8.7790 8.7790 9.4245 9.4245 9.6561 9.6561 9.8053 9.8053 9.9491 9.9491 10.1161 10.1161 10.3369 10.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 11312 PWs) bands (ev): -22.6027 -22.6027 -22.5829 -22.5829 -22.5803 -22.5803 -22.5767 -22.5767 -18.9559 -18.9559 -18.9423 -18.9423 -18.9333 -18.9333 -18.9291 -18.9291 -16.8430 -16.8430 -16.8380 -16.8380 -16.8311 -16.8311 -16.8263 -16.8263 -7.4346 -7.4346 -7.3682 -7.3682 -7.3440 -7.3440 -7.3384 -7.3384 -6.6386 -6.6386 -6.6020 -6.6020 -6.5666 -6.5666 -6.5474 -6.5474 -6.5068 -6.5068 -6.4726 -6.4726 -6.4614 -6.4614 -6.4319 -6.4319 -4.8404 -4.8404 -4.8158 -4.8158 -4.7448 -4.7448 -4.7300 -4.7300 -2.1640 -2.1640 -2.1594 -2.1594 -2.1100 -2.1100 -2.0906 -2.0906 -0.3481 -0.3481 -0.2960 -0.2960 -0.2803 -0.2803 -0.1673 -0.1673 -0.1308 -0.1308 -0.1152 -0.1152 -0.0970 -0.0970 -0.0875 -0.0875 0.0106 0.0106 0.0729 0.0729 0.0848 0.0848 0.1115 0.1115 0.4894 0.4894 0.4930 0.4930 0.6145 0.6145 0.6198 0.6198 7.7742 7.7742 9.0537 9.0537 9.0939 9.0939 9.4348 9.4348 9.6262 9.6262 9.6441 9.6441 9.8263 9.8263 9.9114 9.9114 10.2614 10.2615 10.4521 10.4521 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1676 ( 11301 PWs) bands (ev): -22.5981 -22.5981 -22.5885 -22.5885 -22.5791 -22.5791 -22.5770 -22.5770 -18.9509 -18.9509 -18.9400 -18.9400 -18.9383 -18.9383 -18.9313 -18.9313 -16.8434 -16.8434 -16.8409 -16.8409 -16.8282 -16.8282 -16.8258 -16.8258 -7.4168 -7.4168 -7.3851 -7.3851 -7.3489 -7.3489 -7.3316 -7.3316 -6.6154 -6.6154 -6.5883 -6.5883 -6.5730 -6.5730 -6.5594 -6.5594 -6.5178 -6.5178 -6.4893 -6.4893 -6.4531 -6.4531 -6.4355 -6.4355 -4.8250 -4.8250 -4.7958 -4.7958 -4.7717 -4.7717 -4.7467 -4.7467 -2.1550 -2.1550 -2.1469 -2.1469 -2.0955 -2.0955 -2.0840 -2.0840 -0.3882 -0.3882 -0.3725 -0.3725 -0.2489 -0.2489 -0.1978 -0.1978 -0.1351 -0.1351 -0.1275 -0.1275 -0.0947 -0.0947 -0.0758 -0.0758 0.0475 0.0475 0.0565 0.0565 0.1033 0.1033 0.1418 0.1418 0.4861 0.4861 0.4892 0.4892 0.6263 0.6263 0.6299 0.6299 8.0259 8.0259 8.6195 8.6195 9.1721 9.1721 9.3195 9.3195 9.4217 9.4217 9.5999 9.5999 9.7789 9.7790 10.0394 10.0394 10.3020 10.3021 10.4058 10.4058 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1735-0.0000 ( 11322 PWs) bands (ev): -22.5978 -22.5978 -22.5880 -22.5880 -22.5794 -22.5794 -22.5775 -22.5775 -18.9517 -18.9517 -18.9446 -18.9446 -18.9331 -18.9331 -18.9312 -18.9312 -16.8391 -16.8391 -16.8360 -16.8360 -16.8330 -16.8330 -16.8303 -16.8303 -7.4166 -7.4166 -7.3707 -7.3707 -7.3619 -7.3619 -7.3373 -7.3373 -6.6209 -6.6209 -6.5908 -6.5908 -6.5764 -6.5764 -6.5454 -6.5454 -6.5015 -6.5015 -6.4771 -6.4771 -6.4625 -6.4625 -6.4428 -6.4428 -4.8567 -4.8567 -4.8478 -4.8478 -4.7269 -4.7269 -4.7190 -4.7190 -2.1817 -2.1817 -2.1528 -2.1528 -2.0906 -2.0906 -2.0609 -2.0609 -0.3435 -0.3435 -0.3115 -0.3115 -0.3025 -0.3025 -0.2473 -0.2473 -0.1361 -0.1361 -0.1309 -0.1309 -0.0881 -0.0881 -0.0748 -0.0748 0.0708 0.0708 0.0855 0.0855 0.1059 0.1059 0.1104 0.1104 0.4926 0.4926 0.5389 0.5389 0.5511 0.5511 0.6086 0.6086 8.0659 8.0659 8.7375 8.7375 9.2010 9.2010 9.3599 9.3599 9.5135 9.5135 9.5948 9.5948 9.8417 9.8417 9.8832 9.8832 10.2805 10.2806 10.3495 10.3496 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1735 0.1676 ( 11313 PWs) bands (ev): -22.5943 -22.5943 -22.5885 -22.5885 -22.5810 -22.5810 -22.5789 -22.5789 -18.9479 -18.9479 -18.9424 -18.9424 -18.9369 -18.9369 -18.9335 -18.9335 -16.8408 -16.8408 -16.8395 -16.8395 -16.8296 -16.8296 -16.8284 -16.8284 -7.4018 -7.4018 -7.3809 -7.3809 -7.3577 -7.3577 -7.3452 -7.3452 -6.6049 -6.6049 -6.5798 -6.5798 -6.5723 -6.5723 -6.5574 -6.5574 -6.5113 -6.5113 -6.4864 -6.4864 -6.4638 -6.4638 -6.4492 -6.4492 -4.8264 -4.8264 -4.8141 -4.8141 -4.7552 -4.7552 -4.7441 -4.7441 -2.1626 -2.1626 -2.1536 -2.1536 -2.0970 -2.0970 -2.0887 -2.0887 -0.3626 -0.3626 -0.3343 -0.3343 -0.2568 -0.2568 -0.2236 -0.2236 -0.1342 -0.1342 -0.1205 -0.1205 -0.0822 -0.0822 -0.0656 -0.0656 0.0396 0.0396 0.0524 0.0524 0.0961 0.0961 0.1237 0.1237 0.5038 0.5038 0.5187 0.5187 0.5833 0.5833 0.6052 0.6052 8.2713 8.2713 8.6889 8.6889 8.9972 8.9972 9.1436 9.1436 9.4884 9.4884 9.5606 9.5606 9.8991 9.8991 9.9252 9.9252 10.1321 10.1321 10.3469 10.3469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 11330 PWs) bands (ev): -22.5835 -22.5835 -22.5835 -22.5835 -22.5759 -22.5759 -22.5759 -22.5759 -18.9192 -18.9192 -18.9192 -18.9192 -18.9105 -18.9105 -18.9105 -18.9105 -16.8814 -16.8814 -16.8814 -16.8814 -16.8671 -16.8671 -16.8671 -16.8671 -7.4209 -7.4209 -7.4209 -7.4209 -7.3684 -7.3684 -7.3684 -7.3684 -6.6408 -6.6408 -6.6408 -6.6408 -6.5754 -6.5754 -6.5754 -6.5754 -6.5391 -6.5391 -6.5391 -6.5391 -6.4531 -6.4531 -6.4531 -6.4531 -4.7586 -4.7586 -4.7586 -4.7586 -4.7135 -4.7135 -4.7135 -4.7135 -2.2814 -2.2814 -2.2814 -2.2814 -2.2209 -2.2209 -2.2209 -2.2209 -0.2320 -0.2320 -0.2320 -0.2320 -0.2041 -0.2041 -0.2041 -0.2041 -0.0829 -0.0829 -0.0829 -0.0829 -0.0541 -0.0541 -0.0541 -0.0541 0.1190 0.1190 0.1190 0.1190 0.1510 0.1510 0.1510 0.1510 0.4504 0.4504 0.4504 0.4504 0.5994 0.5994 0.5994 0.5994 8.9783 8.9783 8.9783 8.9783 9.1592 9.1592 9.1592 9.1592 9.5232 9.5232 9.5232 9.5232 10.0212 10.0212 10.0212 10.0212 10.2759 10.2759 10.2759 10.2759 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1676 ( 11308 PWs) bands (ev): -22.5828 -22.5828 -22.5828 -22.5828 -22.5766 -22.5766 -22.5766 -22.5766 -18.9192 -18.9192 -18.9192 -18.9192 -18.9105 -18.9105 -18.9105 -18.9105 -16.8813 -16.8813 -16.8813 -16.8813 -16.8671 -16.8671 -16.8671 -16.8671 -7.4261 -7.4261 -7.4198 -7.4198 -7.3661 -7.3661 -7.3622 -7.3622 -6.6502 -6.6502 -6.6265 -6.6265 -6.6014 -6.6014 -6.5801 -6.5801 -6.5432 -6.5432 -6.5064 -6.5064 -6.4731 -6.4731 -6.4355 -6.4355 -4.7642 -4.7642 -4.7616 -4.7616 -4.7200 -4.7200 -4.7179 -4.7179 -2.2630 -2.2630 -2.2589 -2.2589 -2.2195 -2.2195 -2.2157 -2.2157 -0.2925 -0.2925 -0.2872 -0.2872 -0.2212 -0.2212 -0.2211 -0.2211 -0.0677 -0.0677 -0.0613 -0.0613 -0.0460 -0.0460 -0.0433 -0.0433 0.1320 0.1320 0.1364 0.1364 0.1533 0.1533 0.1545 0.1545 0.4509 0.4509 0.4514 0.4514 0.6100 0.6100 0.6103 0.6103 8.9442 8.9442 8.9448 8.9448 9.1260 9.1260 9.1288 9.1288 9.4077 9.4077 9.4087 9.4087 9.9313 9.9313 9.9359 9.9359 10.4429 10.4430 10.4502 10.4502 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1735 0.0000 ( 11304 PWs) bands (ev): -22.5816 -22.5816 -22.5816 -22.5816 -22.5778 -22.5778 -22.5778 -22.5778 -18.9170 -18.9170 -18.9170 -18.9170 -18.9127 -18.9127 -18.9127 -18.9127 -16.8778 -16.8778 -16.8778 -16.8778 -16.8707 -16.8707 -16.8707 -16.8707 -7.4148 -7.4148 -7.4148 -7.4148 -7.3755 -7.3755 -7.3755 -7.3755 -6.6363 -6.6363 -6.6363 -6.6363 -6.5919 -6.5919 -6.5919 -6.5919 -6.5056 -6.5056 -6.5056 -6.5056 -6.4668 -6.4668 -6.4668 -6.4668 -4.7551 -4.7551 -4.7551 -4.7551 -4.7325 -4.7325 -4.7325 -4.7325 -2.2546 -2.2546 -2.2546 -2.2546 -2.2246 -2.2246 -2.2246 -2.2246 -0.2618 -0.2618 -0.2618 -0.2618 -0.2444 -0.2444 -0.2444 -0.2444 -0.0630 -0.0630 -0.0630 -0.0630 -0.0543 -0.0543 -0.0543 -0.0543 0.1443 0.1443 0.1443 0.1443 0.1558 0.1558 0.1558 0.1558 0.4869 0.4869 0.4869 0.4869 0.5605 0.5605 0.5605 0.5605 9.0628 9.0628 9.0628 9.0628 9.1063 9.1063 9.1063 9.1063 9.5924 9.5924 9.5924 9.5924 9.9543 9.9543 9.9543 9.9543 10.2866 10.2866 10.2867 10.2867 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1735 0.1676 ( 11316 PWs) bands (ev): -22.5813 -22.5813 -22.5813 -22.5813 -22.5781 -22.5781 -22.5781 -22.5781 -18.9171 -18.9171 -18.9171 -18.9171 -18.9127 -18.9127 -18.9127 -18.9127 -16.8777 -16.8777 -16.8777 -16.8777 -16.8706 -16.8706 -16.8706 -16.8706 -7.4171 -7.4171 -7.4112 -7.4112 -7.3782 -7.3782 -7.3708 -7.3708 -6.6360 -6.6360 -6.6238 -6.6238 -6.6043 -6.6043 -6.5864 -6.5864 -6.5213 -6.5213 -6.5024 -6.5024 -6.4734 -6.4734 -6.4623 -6.4623 -4.7541 -4.7541 -4.7528 -4.7528 -4.7284 -4.7284 -4.7265 -4.7265 -2.2584 -2.2584 -2.2569 -2.2569 -2.2343 -2.2343 -2.2319 -2.2319 -0.2644 -0.2644 -0.2636 -0.2636 -0.2175 -0.2175 -0.2151 -0.2151 -0.0613 -0.0613 -0.0603 -0.0603 -0.0514 -0.0514 -0.0504 -0.0504 0.1216 0.1216 0.1220 0.1220 0.1428 0.1428 0.1435 0.1435 0.4896 0.4896 0.4901 0.4901 0.5688 0.5688 0.5693 0.5693 8.9716 8.9716 8.9727 8.9727 9.0614 9.0614 9.0620 9.0620 9.5271 9.5271 9.5284 9.5284 9.9349 9.9349 9.9379 9.9379 10.3514 10.3514 10.3532 10.3532 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 1.0000 1.0000 1.0000 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-0.2621 -0.2348 -0.2348 -0.1618 -0.1618 -0.1315 -0.1315 -0.0909 -0.0909 -0.0707 -0.0707 -0.0322 -0.0322 -0.0150 -0.0150 0.5677 0.5677 0.5961 0.5961 0.6000 0.6000 0.6466 0.6466 7.0604 7.0604 8.0602 8.0602 8.9291 8.9291 9.1500 9.1500 9.2641 9.2641 9.3065 9.3065 9.9576 9.9576 10.0388 10.0388 10.0905 10.0905 10.2923 10.2923 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1735-0.1676 ( 11299 PWs) bands (ev): -22.6118 -22.6118 -22.6029 -22.6029 -22.5900 -22.5900 -22.5855 -22.5855 -18.9999 -18.9999 -18.9928 -18.9928 -18.9824 -18.9824 -18.9777 -18.9777 -16.7652 -16.7652 -16.7644 -16.7644 -16.7515 -16.7515 -16.7500 -16.7500 -7.3737 -7.3737 -7.3341 -7.3341 -7.3098 -7.3098 -7.2973 -7.2973 -6.5738 -6.5738 -6.5225 -6.5225 -6.5111 -6.5111 -6.4837 -6.4837 -6.4513 -6.4513 -6.4429 -6.4429 -6.4296 -6.4296 -6.4065 -6.4065 -4.8888 -4.8888 -4.8741 -4.8741 -4.8652 -4.8652 -4.8475 -4.8475 -1.9341 -1.9341 -1.9171 -1.9171 -1.8166 -1.8166 -1.8046 -1.8046 -0.4968 -0.4968 -0.4609 -0.4609 -0.3707 -0.3707 -0.3378 -0.3378 -0.2376 -0.2376 -0.2191 -0.2191 -0.1541 -0.1541 -0.1121 -0.1121 -0.0962 -0.0962 -0.0857 -0.0857 -0.0373 -0.0373 -0.0079 -0.0079 0.5585 0.5585 0.5640 0.5640 0.6376 0.6376 0.6519 0.6519 7.3867 7.3867 8.1739 8.1739 8.3137 8.3137 8.7790 8.7790 9.4245 9.4245 9.6561 9.6561 9.8053 9.8053 9.9491 9.9491 10.1161 10.1161 10.3369 10.3369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1735 0.0000 ( 11322 PWs) bands (ev): -22.5978 -22.5978 -22.5880 -22.5880 -22.5794 -22.5794 -22.5775 -22.5775 -18.9517 -18.9517 -18.9446 -18.9446 -18.9331 -18.9331 -18.9312 -18.9312 -16.8391 -16.8391 -16.8360 -16.8360 -16.8330 -16.8330 -16.8303 -16.8303 -7.4166 -7.4166 -7.3707 -7.3707 -7.3619 -7.3619 -7.3373 -7.3373 -6.6209 -6.6209 -6.5908 -6.5908 -6.5764 -6.5764 -6.5454 -6.5454 -6.5015 -6.5015 -6.4771 -6.4771 -6.4625 -6.4625 -6.4428 -6.4428 -4.8567 -4.8567 -4.8478 -4.8478 -4.7269 -4.7269 -4.7190 -4.7190 -2.1817 -2.1817 -2.1528 -2.1528 -2.0906 -2.0906 -2.0609 -2.0609 -0.3435 -0.3435 -0.3115 -0.3115 -0.3025 -0.3025 -0.2473 -0.2473 -0.1361 -0.1361 -0.1309 -0.1309 -0.0881 -0.0881 -0.0748 -0.0748 0.0708 0.0708 0.0855 0.0855 0.1059 0.1059 0.1104 0.1104 0.4926 0.4926 0.5389 0.5389 0.5511 0.5511 0.6086 0.6086 8.0659 8.0659 8.7375 8.7375 9.2010 9.2010 9.3599 9.3599 9.5135 9.5135 9.5948 9.5948 9.8417 9.8417 9.8832 9.8832 10.2805 10.2806 10.3495 10.3495 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1735-0.1676 ( 11313 PWs) bands (ev): -22.5943 -22.5943 -22.5885 -22.5885 -22.5810 -22.5810 -22.5789 -22.5789 -18.9479 -18.9479 -18.9424 -18.9424 -18.9369 -18.9369 -18.9335 -18.9335 -16.8408 -16.8408 -16.8395 -16.8395 -16.8296 -16.8296 -16.8284 -16.8284 -7.4018 -7.4018 -7.3809 -7.3809 -7.3577 -7.3577 -7.3452 -7.3452 -6.6049 -6.6049 -6.5798 -6.5798 -6.5723 -6.5723 -6.5574 -6.5574 -6.5113 -6.5113 -6.4864 -6.4864 -6.4638 -6.4638 -6.4492 -6.4492 -4.8264 -4.8264 -4.8141 -4.8141 -4.7552 -4.7552 -4.7441 -4.7441 -2.1626 -2.1626 -2.1536 -2.1536 -2.0970 -2.0970 -2.0887 -2.0887 -0.3626 -0.3626 -0.3343 -0.3343 -0.2568 -0.2568 -0.2236 -0.2236 -0.1342 -0.1342 -0.1205 -0.1205 -0.0822 -0.0822 -0.0656 -0.0656 0.0396 0.0396 0.0524 0.0524 0.0961 0.0961 0.1237 0.1237 0.5038 0.5038 0.5187 0.5187 0.5833 0.5833 0.6052 0.6052 8.2713 8.2713 8.6889 8.6889 8.9972 8.9972 9.1436 9.1436 9.4884 9.4884 9.5606 9.5606 9.8991 9.8991 9.9252 9.9252 10.1321 10.1321 10.3469 10.3469 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.2175 ev ! total energy = -571.83726965 Ry Harris-Foulkes estimate = -571.83726965 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -249.27006392 Ry hartree contribution = 167.88521008 Ry xc contribution = -151.92591056 Ry ewald contribution = -338.52650525 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file RbH2OF.save init_run : 3.38s CPU 3.50s WALL ( 1 calls) electrons : 117.69s CPU 119.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.98s CPU 3.04s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 104.12s CPU 105.22s WALL ( 11 calls) sum_band : 12.46s CPU 12.65s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 0.94s CPU 0.97s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.19s WALL ( 460 calls) cegterg : 102.00s CPU 103.05s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.35s WALL ( 220 calls) addusdens : 0.54s CPU 0.54s WALL ( 11 calls) Called by *egterg: h_psi : 53.60s CPU 54.55s WALL ( 1074 calls) s_psi : 4.35s CPU 4.30s WALL ( 1074 calls) g_psi : 0.10s CPU 0.09s WALL ( 834 calls) cdiaghg : 33.82s CPU 33.97s WALL ( 1054 calls) cegterg:over : 5.10s CPU 5.09s WALL ( 834 calls) cegterg:upda : 3.12s CPU 3.10s WALL ( 834 calls) cegterg:last : 1.12s CPU 1.12s WALL ( 220 calls) cdiaghg:chol : 1.53s CPU 1.45s WALL ( 1054 calls) cdiaghg:inve : 1.05s CPU 1.13s WALL ( 1054 calls) cdiaghg:para : 2.43s CPU 2.43s WALL ( 2108 calls) Called by h_psi: h_psi:vloc : 44.99s CPU 45.77s WALL ( 1074 calls) h_psi:vnl : 8.43s CPU 8.64s WALL ( 1074 calls) add_vuspsi : 4.10s CPU 4.19s WALL ( 1074 calls) General routines calbec : 5.86s CPU 6.01s WALL ( 1294 calls) fft : 0.23s CPU 0.27s WALL ( 356 calls) ffts : 0.06s CPU 0.03s WALL ( 92 calls) fftw : 51.22s CPU 51.89s WALL ( 335608 calls) interpolate : 0.10s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 37.15s CPU 37.63s WALL ( 336056 calls) PWSCF : 2m 9.27s CPU 2m13.03s WALL This run was terminated on: 20:56:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=