Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:57:46 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 117 36 10 3879 658 106 Max 119 37 12 3881 675 107 Sum 4237 1313 385 139685 24019 3839 bravais-lattice index = 14 lattice parameter (alat) = 9.0764 a.u. unit-cell volume = 503.6119 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.076354 celldm(2)= 1.000000 celldm(3)= 0.673537 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.673537 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.484699 ) PseudoPot. # 1 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 PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) V 13.00 50.94150 V( 1.00) 8 Sym. Ops., with inversion, found (note: 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2120998), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4241996), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.6362994), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.2120998), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.4241996), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.6362994), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.2120998), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.4241996), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.6362994), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0114286 k( 14) = ( 0.2000000 0.2000000 0.2120998), wk = 0.0228571 k( 15) = ( 0.2000000 0.2000000 0.4241996), wk = 0.0228571 k( 16) = ( 0.2000000 0.2000000 0.6362994), wk = 0.0228571 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0228571 k( 18) = ( 0.2000000 0.4000000 0.2120998), wk = 0.0457143 k( 19) = ( 0.2000000 0.4000000 0.4241996), wk = 0.0457143 k( 20) = ( 0.2000000 0.4000000 0.6362994), wk = 0.0457143 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0114286 k( 22) = ( 0.4000000 0.4000000 0.2120998), wk = 0.0228571 k( 23) = ( 0.4000000 0.4000000 0.4241996), wk = 0.0228571 k( 24) = ( 0.4000000 0.4000000 0.6362994), wk = 0.0228571 k( 25) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0114286 k( 26) = ( -0.2000000 0.2000000 -0.2120998), wk = 0.0228571 k( 27) = ( -0.2000000 0.2000000 -0.4241996), wk = 0.0228571 k( 28) = ( -0.2000000 0.2000000 -0.6362994), wk = 0.0228571 k( 29) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0228571 k( 30) = ( -0.2000000 0.4000000 -0.2120998), wk = 0.0457143 k( 31) = ( -0.2000000 0.4000000 -0.4241996), wk = 0.0457143 k( 32) = ( -0.2000000 0.4000000 -0.6362994), wk = 0.0457143 k( 33) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0114286 k( 34) = ( -0.4000000 0.4000000 -0.2120998), wk = 0.0228571 k( 35) = ( -0.4000000 0.4000000 -0.4241996), wk = 0.0228571 k( 36) = ( -0.4000000 0.4000000 -0.6362994), wk = 0.0228571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0114286 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0228571 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0228571 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0228571 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0228571 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0457143 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0457143 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0457143 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0114286 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0228571 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0228571 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0228571 k( 25) = ( -0.2000000 0.2000000 0.0000000), wk = 0.0114286 k( 26) = ( -0.2000000 0.2000000 -0.1428571), wk = 0.0228571 k( 27) = ( -0.2000000 0.2000000 -0.2857143), wk = 0.0228571 k( 28) = ( -0.2000000 0.2000000 -0.4285714), wk = 0.0228571 k( 29) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0228571 k( 30) = ( -0.2000000 0.4000000 -0.1428571), wk = 0.0457143 k( 31) = ( -0.2000000 0.4000000 -0.2857143), wk = 0.0457143 k( 32) = ( -0.2000000 0.4000000 -0.4285714), wk = 0.0457143 k( 33) = ( -0.4000000 0.4000000 0.0000000), wk = 0.0114286 k( 34) = ( -0.4000000 0.4000000 -0.1428571), wk = 0.0228571 k( 35) = ( -0.4000000 0.4000000 -0.2857143), wk = 0.0228571 k( 36) = ( -0.4000000 0.4000000 -0.4285714), wk = 0.0228571 Dense grid: 139685 G-vectors FFT dimensions: ( 75, 75, 50) Smooth grid: 24019 G-vectors FFT dimensions: ( 45, 45, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 178, 64) NL pseudopotentials 0.17 Mb ( 89, 124) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.03 Mb ( 3880) G-vector shells 0.01 Mb ( 1801) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 178, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.24 Mb ( 124, 2, 64) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 53.99818, renormalised to 54.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 34.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.69E-04, avg # of iterations = 1.0 total cpu time spent up to now is 8.8 secs total energy = -485.94043639 Ry Harris-Foulkes estimate = -486.21282406 Ry estimated scf accuracy < 0.44340519 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 3.7 total cpu time spent up to now is 13.5 secs total energy = -485.96231147 Ry Harris-Foulkes estimate = -486.27702793 Ry estimated scf accuracy < 0.68966297 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-04, avg # of iterations = 3.3 total cpu time spent up to now is 18.0 secs total energy = -486.09021588 Ry Harris-Foulkes estimate = -486.13315275 Ry estimated scf accuracy < 0.11094351 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 5.3 total cpu time spent up to now is 23.0 secs total energy = -486.04569468 Ry Harris-Foulkes estimate = -486.41227795 Ry estimated scf accuracy < 8.00106483 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 5.4 total cpu time spent up to now is 27.7 secs total energy = -486.12097966 Ry Harris-Foulkes estimate = -486.12274588 Ry estimated scf accuracy < 0.06252177 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 2.7 total cpu time spent up to now is 31.1 secs total energy = -486.12117406 Ry Harris-Foulkes estimate = -486.12830664 Ry estimated scf accuracy < 0.46919922 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 34.1 secs total energy = -486.12449995 Ry Harris-Foulkes estimate = -486.12452170 Ry estimated scf accuracy < 0.00018816 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 5.7 total cpu time spent up to now is 39.7 secs total energy = -486.12460452 Ry Harris-Foulkes estimate = -486.12461411 Ry estimated scf accuracy < 0.00006865 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.9 total cpu time spent up to now is 42.9 secs total energy = -486.12460392 Ry Harris-Foulkes estimate = -486.12461590 Ry estimated scf accuracy < 0.00086207 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-07, avg # of iterations = 1.0 total cpu time spent up to now is 45.9 secs total energy = -486.12461127 Ry Harris-Foulkes estimate = -486.12461071 Ry estimated scf accuracy < 0.00000444 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-09, avg # of iterations = 4.0 total cpu time spent up to now is 50.0 secs total energy = -486.12460952 Ry Harris-Foulkes estimate = -486.12461289 Ry estimated scf accuracy < 0.00024684 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-09, avg # of iterations = 1.0 total cpu time spent up to now is 53.0 secs total energy = -486.12461140 Ry Harris-Foulkes estimate = -486.12461139 Ry estimated scf accuracy < 0.00000309 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 55.9 secs total energy = -486.12461137 Ry Harris-Foulkes estimate = -486.12461143 Ry estimated scf accuracy < 0.00000430 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.72E-09, avg # of iterations = 1.0 total cpu time spent up to now is 58.8 secs total energy = -486.12461141 Ry Harris-Foulkes estimate = -486.12461141 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.70E-11, avg # of iterations = 5.0 total cpu time spent up to now is 63.6 secs total energy = -486.12461142 Ry Harris-Foulkes estimate = -486.12461143 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-11, avg # of iterations = 1.0 total cpu time spent up to now is 66.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2969 PWs) bands (ev): -55.1043 -55.1043 -55.1000 -55.1000 -29.5889 -29.5889 -29.5437 -29.5437 -28.8084 -28.8084 -28.7613 -28.7613 -28.7031 -28.7031 -28.6956 -28.6956 -17.0540 -17.0540 -16.5822 -16.5822 -16.3841 -16.3841 -16.3723 -16.3723 -0.2314 -0.2314 0.5402 0.5402 0.9481 0.9481 1.4070 1.4070 1.4071 1.4071 1.6719 1.6719 1.7072 1.7072 1.7316 1.7316 2.5345 2.5345 2.8353 2.8353 2.8746 2.8746 3.1696 3.1696 9.3008 9.3008 9.4058 9.4058 9.7841 9.7841 9.8613 9.8613 9.8735 9.8735 10.4484 10.4484 10.5922 10.5922 10.6527 10.6527 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 0.9998 0.9998 0.9482 0.9482 0.8815 0.8815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2121 ( 3014 PWs) bands (ev): -55.1028 -55.1028 -55.0989 -55.0989 -29.5911 -29.5911 -29.5511 -29.5511 -28.8047 -28.8047 -28.7726 -28.7726 -28.7099 -28.7099 -28.7067 -28.7067 -16.9860 -16.9860 -16.5592 -16.5592 -16.4041 -16.4041 -16.3935 -16.3935 -0.0923 -0.0923 0.6031 0.6031 1.0727 1.0727 1.2653 1.2653 1.2768 1.2768 1.5277 1.5277 1.8754 1.8754 1.8885 1.8885 2.2233 2.2233 2.7353 2.7353 2.7745 2.7745 3.0923 3.0923 9.4147 9.4147 9.5936 9.5936 9.7484 9.7484 9.8222 9.8222 9.8336 9.8336 10.3665 10.3665 10.7243 10.7243 11.0909 11.0909 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 0.9969 0.9969 0.9929 0.9929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4242 ( 3006 PWs) bands (ev): -55.0990 -55.0990 -55.0963 -55.0963 -29.5964 -29.5964 -29.5700 -29.5700 -28.8058 -28.8058 -28.8016 -28.8016 -28.7295 -28.7295 -28.7102 -28.7102 -16.8191 -16.8191 -16.5212 -16.5212 -16.4486 -16.4486 -16.4416 -16.4416 0.2542 0.2542 0.7265 0.7265 1.1398 1.1398 1.2101 1.2101 1.2241 1.2241 1.4229 1.4229 1.5905 1.5905 2.0292 2.0292 2.0328 2.0328 2.5164 2.5164 2.5462 2.5462 2.8475 2.8475 9.6655 9.6655 9.6968 9.6968 9.8053 9.8053 9.8106 9.8106 9.9164 9.9164 10.1562 10.1562 11.0156 11.0156 11.3974 11.3974 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 0.9991 0.9991 0.9987 0.9987 0.2409 0.2409 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6363 ( 3002 PWs) bands (ev): -55.0957 -55.0957 -55.0947 -55.0947 -29.5989 -29.5989 -29.5899 -29.5899 -28.8236 -28.8236 -28.8216 -28.8216 -28.7252 -28.7252 -28.7150 -28.7150 -16.6413 -16.6413 -16.5344 -16.5344 -16.4834 -16.4834 -16.4812 -16.4812 0.6235 0.6235 0.7685 0.7685 0.9012 0.9012 1.0779 1.0779 1.3367 1.3367 1.3501 1.3501 1.8608 1.8608 1.8723 1.8723 1.9171 1.9171 2.4308 2.4308 2.4468 2.4468 2.4555 2.4555 9.7335 9.7335 9.8464 9.8464 9.8499 9.8499 9.9097 9.9097 9.9539 9.9539 10.0895 10.0895 11.2522 11.2522 11.2523 11.2523 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 0.9821 0.9821 0.9768 0.9768 0.3432 0.3432 0.0197 0.0197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2995 PWs) bands (ev): -55.1039 -55.1039 -55.1004 -55.1004 -29.5846 -29.5846 -29.5481 -29.5481 -28.8027 -28.8027 -28.7635 -28.7635 -28.7049 -28.7049 -28.6978 -28.6978 -16.9987 -16.9987 -16.5929 -16.5929 -16.4160 -16.4160 -16.3899 -16.3899 -0.0835 -0.0835 0.5717 0.5717 1.0491 1.0491 1.3975 1.3975 1.4021 1.4021 1.6284 1.6284 1.7141 1.7141 1.8025 1.8025 2.4494 2.4494 2.5758 2.5758 2.7911 2.7911 3.0953 3.0953 9.3891 9.3891 9.4624 9.4624 9.8407 9.8407 9.9093 9.9093 9.9208 9.9208 10.3798 10.3798 10.7173 10.7173 11.0560 11.0560 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 0.9881 0.9881 0.3488 0.3488 0.1874 0.1874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.2121 ( 3008 PWs) bands (ev): -55.1024 -55.1024 -55.0992 -55.0992 -29.5876 -29.5876 -29.5547 -29.5547 -28.8012 -28.8012 -28.7727 -28.7727 -28.7126 -28.7126 -28.7078 -28.7078 -16.9355 -16.9355 -16.5644 -16.5644 -16.4371 -16.4371 -16.4096 -16.4096 0.0439 0.0439 0.6428 0.6428 1.0716 1.0716 1.2644 1.2644 1.4080 1.4080 1.5199 1.5199 1.8019 1.8019 1.9079 1.9079 2.0352 2.0352 2.6432 2.6432 2.7256 2.7256 3.0359 3.0359 9.5014 9.5014 9.6280 9.6280 9.7381 9.7381 9.8592 9.8592 9.9332 9.9332 10.3156 10.3156 10.8321 10.8321 11.2483 11.2483 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 0.9551 0.9551 0.0849 0.0849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4242 ( 3014 PWs) bands (ev): -55.0988 -55.0988 -55.0966 -55.0966 -29.5953 -29.5953 -29.5714 -29.5714 -28.8140 -28.8140 -28.7918 -28.7918 -28.7299 -28.7299 -28.7113 -28.7113 -16.7838 -16.7838 -16.5147 -16.5147 -16.4814 -16.4814 -16.4523 -16.4523 0.3495 0.3495 0.7891 0.7891 1.0066 1.0066 1.1863 1.1863 1.2474 1.2474 1.4064 1.4064 1.6604 1.6604 1.9472 1.9472 1.9718 1.9718 2.5234 2.5234 2.5700 2.5700 2.8524 2.8524 9.5974 9.5974 9.6783 9.6783 9.8391 9.8391 9.9040 9.9040 9.9861 9.9861 10.1632 10.1632 11.0311 11.0311 11.1227 11.1227 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 0.9894 0.9894 0.4421 0.4421 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6363 ( 3004 PWs) bands (ev): -55.0956 -55.0956 -55.0948 -55.0948 -29.6024 -29.6024 -29.5869 -29.5869 -28.8360 -28.8360 -28.8093 -28.8093 -28.7266 -28.7266 -28.7131 -28.7131 -16.6332 -16.6332 -16.5501 -16.5501 -16.4823 -16.4823 -16.4745 -16.4745 0.6489 0.6489 0.8012 0.8012 0.8469 0.8469 0.8735 0.8735 1.3669 1.3669 1.4211 1.4211 1.7509 1.7509 1.8376 1.8376 2.1107 2.1107 2.4162 2.4162 2.4683 2.4683 2.5450 2.5450 9.5727 9.5727 9.6502 9.6502 9.9463 9.9463 9.9720 9.9720 10.1048 10.1048 10.1443 10.1443 11.0053 11.0053 11.0269 11.0269 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 0.0342 0.0342 0.0053 0.0053 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 3006 PWs) bands (ev): -55.1029 -55.1029 -55.1015 -55.1015 -29.5734 -29.5734 -29.5595 -29.5595 -28.7883 -28.7883 -28.7727 -28.7727 -28.7062 -28.7062 -28.7028 -28.7028 -16.8541 -16.8541 -16.6842 -16.6842 -16.4458 -16.4458 -16.4212 -16.4212 0.2638 0.2638 0.5406 0.5406 1.3533 1.3533 1.3885 1.3885 1.3928 1.3928 1.5588 1.5588 1.7019 1.7019 1.9751 1.9751 1.9987 1.9987 2.2451 2.2451 2.7564 2.7564 2.9091 2.9091 9.5163 9.5163 9.5340 9.5340 9.9825 9.9825 9.9980 9.9980 10.0100 10.0100 10.2049 10.2049 11.1019 11.1019 11.6048 11.6048 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 0.0025 0.0025 0.0008 0.0008 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2121 ( 3002 PWs) bands (ev): -55.1014 -55.1014 -55.1002 -55.1002 -29.5791 -29.5791 -29.5635 -29.5635 -28.7940 -28.7940 -28.7741 -28.7741 -28.7164 -28.7164 -28.7103 -28.7103 -16.8034 -16.8034 -16.6460 -16.6460 -16.4647 -16.4647 -16.4387 -16.4387 0.3723 0.3723 0.6326 0.6326 1.1818 1.1818 1.2806 1.2806 1.4231 1.4231 1.5802 1.5802 1.7118 1.7118 1.7316 1.7316 1.9693 1.9693 2.3404 2.3404 2.7553 2.7553 2.8971 2.8971 9.6340 9.6340 9.6668 9.6668 9.8229 9.8229 9.8946 9.8946 10.0861 10.0861 10.2020 10.2020 11.1345 11.1345 11.2828 11.2828 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 0.9968 0.9968 0.6122 0.6122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4242 ( 3003 PWs) bands (ev): -55.0981 -55.0981 -55.0973 -55.0973 -29.5933 -29.5933 -29.5740 -29.5740 -28.8194 -28.8194 -28.7838 -28.7838 -28.7300 -28.7300 -28.7136 -28.7136 -16.6912 -16.6912 -16.5760 -16.5760 -16.4959 -16.4959 -16.4717 -16.4717 0.6038 0.6038 0.8380 0.8380 0.9211 0.9211 1.0431 1.0431 1.2510 1.2510 1.3386 1.3386 1.6920 1.6920 1.7492 1.7492 2.1265 2.1265 2.4160 2.4160 2.6806 2.6806 2.8008 2.8008 9.5749 9.5749 9.6393 9.6393 9.9131 9.9131 9.9408 9.9408 10.1292 10.1292 10.1746 10.1746 10.9553 10.9553 10.9896 10.9896 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 0.2878 0.2878 0.0504 0.0504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6363 ( 2996 PWs) bands (ev): -55.0953 -55.0953 -55.0950 -55.0950 -29.6062 -29.6062 -29.5838 -29.5838 -28.8442 -28.8442 -28.8014 -28.8014 -28.7280 -28.7280 -28.7107 -28.7107 -16.6112 -16.6112 -16.5809 -16.5809 -16.4788 -16.4788 -16.4688 -16.4688 0.5720 0.5720 0.6322 0.6322 0.9089 0.9089 1.0027 1.0027 1.3088 1.3088 1.4927 1.4927 1.5757 1.5757 1.7387 1.7387 2.3148 2.3148 2.3706 2.3706 2.5826 2.5826 2.6652 2.6652 9.4431 9.4431 9.4773 9.4773 9.9936 9.9936 10.0149 10.0149 10.2253 10.2253 10.2317 10.2317 10.8605 10.8605 10.8873 10.8873 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 0.0011 0.0011 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 2991 PWs) bands (ev): -55.1036 -55.1036 -55.1008 -55.1008 -29.5813 -29.5813 -29.5517 -29.5517 -28.7987 -28.7987 -28.7664 -28.7664 -28.7062 -28.7062 -28.6979 -28.6979 -16.9560 -16.9560 -16.6147 -16.6147 -16.4405 -16.4405 -16.3885 -16.3885 -0.0209 -0.0209 0.5835 0.5835 1.1332 1.1332 1.3924 1.3924 1.3925 1.3925 1.5495 1.5495 1.8322 1.8322 1.8692 1.8692 2.3729 2.3729 2.4092 2.4092 2.7529 2.7529 3.0224 3.0224 9.3855 9.3855 9.5215 9.5215 9.8695 9.8695 9.8933 9.8933 9.9953 9.9953 10.3290 10.3290 10.6625 10.6625 11.5787 11.5787 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 0.9091 0.9091 0.6342 0.6342 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2121 ( 3002 PWs) bands (ev): -55.1021 -55.1021 -55.0995 -55.0995 -29.5848 -29.5848 -29.5578 -29.5578 -28.7987 -28.7987 -28.7737 -28.7737 -28.7144 -28.7144 -28.7076 -28.7076 -16.8965 -16.8965 -16.5819 -16.5819 -16.4610 -16.4610 -16.4089 -16.4089 0.0891 0.0891 0.6680 0.6680 1.0428 1.0428 1.2974 1.2974 1.4768 1.4768 1.5106 1.5106 1.7656 1.7656 1.9468 1.9468 1.9948 1.9948 2.5812 2.5812 2.6867 2.6867 2.9728 2.9728 9.5123 9.5123 9.6628 9.6628 9.7241 9.7241 9.9381 9.9381 9.9520 9.9520 10.2733 10.2733 10.8415 10.8415 11.2665 11.2665 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 0.0607 0.0607 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4242 ( 3009 PWs) bands (ev): -55.0986 -55.0986 -55.0968 -55.0968 -29.5941 -29.5941 -29.5729 -29.5729 -28.8152 -28.8152 -28.7900 -28.7900 -28.7294 -28.7294 -28.7124 -28.7124 -16.7556 -16.7556 -16.5164 -16.5164 -16.5057 -16.5057 -16.4547 -16.4547 0.3366 0.3366 0.8297 0.8297 0.9848 0.9848 1.0818 1.0818 1.2243 1.2243 1.4162 1.4162 1.7981 1.7981 1.8608 1.8608 2.0414 2.0414 2.5208 2.5208 2.5749 2.5749 2.8492 2.8492 9.5646 9.5646 9.7285 9.7285 9.8618 9.8618 9.9025 9.9025 10.0046 10.0046 10.1633 10.1633 10.9518 10.9518 11.1970 11.1970 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 0.9463 0.9463 0.4698 0.4698 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6363 ( 3003 PWs) bands (ev): -55.0955 -55.0955 -55.0949 -55.0949 -29.6031 -29.6031 -29.5863 -29.5863 -28.8380 -28.8380 -28.8075 -28.8075 -28.7269 -28.7269 -28.7128 -28.7128 -16.6245 -16.6245 -16.5525 -16.5525 -16.4924 -16.4924 -16.4696 -16.4696 0.4989 0.4989 0.7805 0.7805 0.8157 0.8157 1.0550 1.0550 1.1053 1.1053 1.5135 1.5135 1.7512 1.7512 1.8478 1.8478 2.2066 2.2066 2.4667 2.4667 2.4926 2.4926 2.6174 2.6174 9.4967 9.4967 9.7448 9.7448 9.7975 9.7975 10.0507 10.0507 10.1370 10.1370 10.1746 10.1746 10.8516 10.8516 11.2344 11.2344 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2999 PWs) bands (ev): -55.1027 -55.1027 -55.1016 -55.1016 -29.5724 -29.5724 -29.5611 -29.5611 -28.7882 -28.7882 -28.7755 -28.7755 -28.7050 -28.7050 -28.7007 -28.7007 -16.8441 -16.8441 -16.7083 -16.7083 -16.4404 -16.4404 -16.4106 -16.4106 0.1729 0.1729 0.4400 0.4400 1.3718 1.3718 1.3821 1.3821 1.3879 1.3879 1.5745 1.5745 1.9160 1.9160 2.0304 2.0304 2.1054 2.1054 2.2314 2.2314 2.6762 2.6762 2.8313 2.8313 9.4475 9.4475 9.5238 9.5238 9.9208 9.9208 9.9950 9.9950 10.0284 10.0284 10.1924 10.1924 10.9811 10.9811 11.4804 11.4804 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 0.1877 0.1877 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2121 ( 2994 PWs) bands (ev): -55.1013 -55.1013 -55.1003 -55.1003 -29.5779 -29.5779 -29.5652 -29.5652 -28.7933 -28.7933 -28.7771 -28.7771 -28.7148 -28.7148 -28.7094 -28.7094 -16.7940 -16.7940 -16.6687 -16.6687 -16.4586 -16.4586 -16.4297 -16.4297 0.2605 0.2605 0.5245 0.5245 1.0852 1.0852 1.2028 1.2028 1.5999 1.5999 1.6528 1.6528 1.8044 1.8044 1.9520 1.9520 2.0011 2.0011 2.3419 2.3419 2.6755 2.6755 2.8191 2.8191 9.5765 9.5765 9.6533 9.6533 9.8014 9.8014 9.9170 9.9170 10.0601 10.0601 10.1708 10.1708 11.0948 11.0948 11.2933 11.2933 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 0.9993 0.9993 0.2333 0.2333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4242 ( 3004 PWs) bands (ev): -55.0980 -55.0980 -55.0973 -55.0973 -29.5917 -29.5917 -29.5757 -29.5757 -28.8169 -28.8169 -28.7875 -28.7875 -28.7280 -28.7280 -28.7147 -28.7147 -16.6819 -16.6819 -16.5905 -16.5905 -16.4909 -16.4909 -16.4695 -16.4695 0.4294 0.4294 0.6687 0.6687 0.9014 0.9014 0.9335 0.9335 1.3926 1.3926 1.4803 1.4803 1.7844 1.7844 1.9178 1.9178 2.1554 2.1554 2.4299 2.4299 2.6513 2.6513 2.7828 2.7828 9.5933 9.5933 9.6991 9.6991 9.8790 9.8790 9.9241 9.9241 10.0746 10.0746 10.1368 10.1368 10.9678 10.9678 11.1269 11.1269 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 0.8324 0.8324 0.1527 0.1527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6363 ( 3011 PWs) bands (ev): -55.0953 -55.0953 -55.0951 -55.0951 -29.6042 -29.6042 -29.5856 -29.5856 -28.8407 -28.8407 -28.8050 -28.8050 -28.7270 -28.7270 -28.7125 -28.7125 -16.6012 -16.6012 -16.5715 -16.5715 -16.4904 -16.4904 -16.4747 -16.4747 0.4341 0.4341 0.5710 0.5710 0.8145 0.8145 0.9188 0.9188 1.4108 1.4108 1.5041 1.5041 1.6434 1.6434 1.7612 1.7612 2.3901 2.3901 2.4778 2.4778 2.6245 2.6245 2.7056 2.7056 9.4760 9.4760 9.5779 9.5779 9.9285 9.9285 10.0394 10.0394 10.1826 10.1826 10.2029 10.2029 10.8577 10.8577 11.0225 11.0225 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 0.1157 0.1157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 3000 PWs) bands (ev): -55.1024 -55.1024 -55.1020 -55.1020 -29.5695 -29.5695 -29.5652 -29.5652 -28.7864 -28.7864 -28.7815 -28.7815 -28.7014 -28.7014 -28.6992 -28.6992 -16.8127 -16.8127 -16.7617 -16.7617 -16.4207 -16.4207 -16.4057 -16.4057 0.1087 0.1087 0.2202 0.2202 1.3684 1.3684 1.3694 1.3694 1.5126 1.5126 1.6209 1.6209 2.1060 2.1060 2.1763 2.1763 2.2152 2.2152 2.3353 2.3353 2.4919 2.4919 2.6554 2.6554 9.3799 9.3799 9.4293 9.4293 9.8811 9.8811 9.9258 9.9258 10.0861 10.0861 10.1504 10.1504 11.0272 11.0272 11.2291 11.2291 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 0.8094 0.8094 0.1376 0.1376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.2121 ( 3001 PWs) bands (ev): -55.1010 -55.1010 -55.1006 -55.1006 -29.5748 -29.5748 -29.5692 -29.5692 -28.7908 -28.7908 -28.7831 -28.7831 -28.7115 -28.7115 -28.7088 -28.7088 -16.7647 -16.7647 -16.7180 -16.7180 -16.4398 -16.4398 -16.4257 -16.4257 0.1807 0.1807 0.2911 0.2911 1.0399 1.0399 1.0843 1.0843 1.8413 1.8413 1.8887 1.8887 1.9145 1.9145 2.0472 2.0472 2.2080 2.2080 2.3514 2.3514 2.5107 2.5107 2.6335 2.6335 9.5225 9.5225 9.5702 9.5702 9.8203 9.8203 9.8985 9.8985 10.0399 10.0399 10.0998 10.0998 11.1524 11.1524 11.2838 11.2838 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 0.9973 0.9973 0.5426 0.5426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4242 ( 3009 PWs) bands (ev): -55.0978 -55.0978 -55.0975 -55.0975 -29.5878 -29.5878 -29.5797 -29.5797 -28.8107 -28.8107 -28.7955 -28.7955 -28.7240 -28.7240 -28.7174 -28.7174 -16.6566 -16.6566 -16.6227 -16.6227 -16.4799 -16.4799 -16.4705 -16.4705 0.3071 0.3071 0.4034 0.4034 0.8270 0.8270 0.8365 0.8365 1.5698 1.5698 1.5940 1.5940 1.9678 1.9678 2.0588 2.0588 2.3154 2.3154 2.5166 2.5166 2.5475 2.5475 2.6920 2.6920 9.6996 9.6996 9.7747 9.7747 9.8464 9.8464 9.9012 9.9012 9.9433 9.9433 10.0270 10.0270 11.1260 11.1260 11.3210 11.3210 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 0.9999 0.9999 0.9820 0.9820 0.4935 0.4935 0.0422 0.0422 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6363 ( 3025 PWs) bands (ev): -55.0952 -55.0952 -55.0951 -55.0951 -29.5996 -29.5996 -29.5899 -29.5899 -28.8323 -28.8323 -28.8134 -28.8134 -28.7241 -28.7241 -28.7164 -28.7164 -16.5760 -16.5760 -16.5577 -16.5577 -16.5075 -16.5075 -16.4933 -16.4933 0.3212 0.3212 0.3947 0.3947 0.7585 0.7585 0.7828 0.7828 1.4525 1.4525 1.4881 1.4881 1.7555 1.7555 1.8553 1.8553 2.5493 2.5493 2.5972 2.5972 2.6988 2.6988 2.7505 2.7505 9.6079 9.6079 9.7772 9.7772 9.7945 9.7945 10.0047 10.0047 10.1043 10.1043 10.1485 10.1485 10.9967 10.9967 11.1805 11.1805 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 0.9999 0.9999 0.9996 0.9996 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.0000 ( 2991 PWs) bands (ev): -55.1036 -55.1036 -55.1008 -55.1008 -29.5813 -29.5813 -29.5517 -29.5517 -28.7987 -28.7987 -28.7664 -28.7664 -28.7061 -28.7061 -28.6979 -28.6979 -16.9560 -16.9560 -16.6147 -16.6147 -16.4405 -16.4405 -16.3885 -16.3885 -0.0209 -0.0209 0.5835 0.5835 1.1332 1.1332 1.3925 1.3925 1.3925 1.3925 1.5496 1.5496 1.8322 1.8322 1.8692 1.8692 2.3729 2.3729 2.4092 2.4092 2.7529 2.7529 3.0224 3.0224 9.3855 9.3855 9.5216 9.5216 9.8695 9.8695 9.8933 9.8933 9.9953 9.9953 10.3290 10.3290 10.6625 10.6625 11.5787 11.5787 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 0.9091 0.9091 0.6342 0.6342 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.2121 ( 3002 PWs) bands (ev): -55.1021 -55.1021 -55.0995 -55.0995 -29.5848 -29.5848 -29.5578 -29.5578 -28.7987 -28.7987 -28.7737 -28.7737 -28.7143 -28.7143 -28.7076 -28.7076 -16.8965 -16.8965 -16.5819 -16.5819 -16.4610 -16.4610 -16.4089 -16.4089 0.0891 0.0891 0.6680 0.6680 1.0428 1.0428 1.2974 1.2974 1.4768 1.4768 1.5106 1.5106 1.7656 1.7656 1.9468 1.9468 1.9948 1.9948 2.5812 2.5812 2.6867 2.6867 2.9728 2.9728 9.5122 9.5122 9.6628 9.6628 9.7241 9.7241 9.9381 9.9381 9.9520 9.9520 10.2733 10.2733 10.8415 10.8415 11.2665 11.2665 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 0.0607 0.0607 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.4242 ( 3009 PWs) bands (ev): -55.0986 -55.0986 -55.0968 -55.0968 -29.5941 -29.5941 -29.5729 -29.5729 -28.8152 -28.8152 -28.7900 -28.7900 -28.7294 -28.7294 -28.7124 -28.7124 -16.7556 -16.7556 -16.5164 -16.5164 -16.5057 -16.5057 -16.4547 -16.4547 0.3366 0.3366 0.8297 0.8297 0.9848 0.9848 1.0818 1.0818 1.2243 1.2243 1.4162 1.4162 1.7981 1.7981 1.8609 1.8609 2.0414 2.0414 2.5208 2.5208 2.5749 2.5749 2.8492 2.8492 9.5646 9.5646 9.7285 9.7285 9.8618 9.8618 9.9025 9.9025 10.0046 10.0046 10.1633 10.1633 10.9518 10.9518 11.1970 11.1970 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 0.9464 0.9464 0.4698 0.4698 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.2000-0.6363 ( 3003 PWs) bands (ev): -55.0955 -55.0955 -55.0949 -55.0949 -29.6031 -29.6031 -29.5863 -29.5863 -28.8380 -28.8380 -28.8075 -28.8075 -28.7269 -28.7269 -28.7128 -28.7128 -16.6245 -16.6245 -16.5525 -16.5525 -16.4925 -16.4925 -16.4696 -16.4696 0.4989 0.4989 0.7805 0.7805 0.8157 0.8157 1.0550 1.0550 1.1054 1.1054 1.5135 1.5135 1.7512 1.7512 1.8478 1.8478 2.2066 2.2066 2.4667 2.4667 2.4926 2.4926 2.6174 2.6174 9.4967 9.4967 9.7448 9.7448 9.7975 9.7975 10.0506 10.0506 10.1370 10.1370 10.1746 10.1746 10.8517 10.8517 11.2343 11.2343 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.0000 ( 2999 PWs) bands (ev): -55.1027 -55.1027 -55.1016 -55.1016 -29.5724 -29.5724 -29.5611 -29.5611 -28.7882 -28.7882 -28.7755 -28.7755 -28.7050 -28.7050 -28.7007 -28.7007 -16.8442 -16.8442 -16.7083 -16.7083 -16.4404 -16.4404 -16.4107 -16.4107 0.1729 0.1729 0.4400 0.4400 1.3717 1.3717 1.3821 1.3821 1.3879 1.3879 1.5745 1.5745 1.9160 1.9160 2.0304 2.0304 2.1053 2.1053 2.2314 2.2314 2.6762 2.6762 2.8313 2.8313 9.4475 9.4475 9.5239 9.5239 9.9208 9.9208 9.9950 9.9950 10.0284 10.0284 10.1924 10.1924 10.9811 10.9811 11.4804 11.4804 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 0.1877 0.1877 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.2121 ( 2994 PWs) bands (ev): -55.1013 -55.1013 -55.1003 -55.1003 -29.5779 -29.5779 -29.5652 -29.5652 -28.7933 -28.7933 -28.7771 -28.7771 -28.7148 -28.7148 -28.7094 -28.7094 -16.7940 -16.7940 -16.6687 -16.6687 -16.4586 -16.4586 -16.4297 -16.4297 0.2605 0.2605 0.5245 0.5245 1.0852 1.0852 1.2028 1.2028 1.5999 1.5999 1.6528 1.6528 1.8044 1.8044 1.9520 1.9520 2.0011 2.0011 2.3419 2.3419 2.6755 2.6755 2.8191 2.8191 9.5765 9.5765 9.6534 9.6534 9.8014 9.8014 9.9170 9.9170 10.0601 10.0601 10.1708 10.1708 11.0948 11.0948 11.2934 11.2934 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 0.9993 0.9993 0.2333 0.2333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.4242 ( 3004 PWs) bands (ev): -55.0980 -55.0980 -55.0973 -55.0973 -29.5917 -29.5917 -29.5757 -29.5757 -28.8169 -28.8169 -28.7875 -28.7875 -28.7280 -28.7280 -28.7147 -28.7147 -16.6819 -16.6819 -16.5905 -16.5905 -16.4909 -16.4909 -16.4695 -16.4695 0.4294 0.4294 0.6687 0.6687 0.9014 0.9014 0.9335 0.9335 1.3926 1.3926 1.4803 1.4803 1.7844 1.7844 1.9178 1.9178 2.1554 2.1554 2.4299 2.4299 2.6513 2.6513 2.7828 2.7828 9.5933 9.5933 9.6991 9.6991 9.8790 9.8790 9.9242 9.9242 10.0746 10.0746 10.1368 10.1368 10.9679 10.9679 11.1269 11.1269 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 0.8326 0.8326 0.1525 0.1525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2000 0.4000-0.6363 ( 3011 PWs) bands (ev): -55.0953 -55.0953 -55.0951 -55.0951 -29.6042 -29.6042 -29.5856 -29.5856 -28.8407 -28.8407 -28.8050 -28.8050 -28.7270 -28.7270 -28.7125 -28.7125 -16.6012 -16.6012 -16.5715 -16.5715 -16.4904 -16.4904 -16.4747 -16.4747 0.4341 0.4341 0.5710 0.5710 0.8145 0.8145 0.9188 0.9188 1.4108 1.4108 1.5041 1.5041 1.6434 1.6434 1.7612 1.7612 2.3901 2.3901 2.4778 2.4778 2.6245 2.6245 2.7056 2.7056 9.4760 9.4760 9.5779 9.5779 9.9285 9.9285 10.0394 10.0394 10.1826 10.1826 10.2030 10.2030 10.8577 10.8577 11.0225 11.0225 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 0.1157 0.1157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.0000 ( 3000 PWs) bands (ev): -55.1024 -55.1024 -55.1020 -55.1020 -29.5695 -29.5695 -29.5652 -29.5652 -28.7864 -28.7864 -28.7815 -28.7815 -28.7014 -28.7014 -28.6992 -28.6992 -16.8127 -16.8127 -16.7617 -16.7617 -16.4207 -16.4207 -16.4058 -16.4058 0.1087 0.1087 0.2202 0.2202 1.3684 1.3684 1.3694 1.3694 1.5126 1.5126 1.6209 1.6209 2.1060 2.1060 2.1763 2.1763 2.2152 2.2152 2.3353 2.3353 2.4919 2.4919 2.6554 2.6554 9.3799 9.3799 9.4293 9.4293 9.8811 9.8811 9.9258 9.9258 10.0861 10.0861 10.1504 10.1504 11.0272 11.0272 11.2290 11.2290 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 0.8094 0.8094 0.1376 0.1376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.2121 ( 3001 PWs) bands (ev): -55.1010 -55.1010 -55.1006 -55.1006 -29.5748 -29.5748 -29.5692 -29.5692 -28.7908 -28.7908 -28.7831 -28.7831 -28.7115 -28.7115 -28.7088 -28.7088 -16.7647 -16.7647 -16.7179 -16.7179 -16.4397 -16.4397 -16.4257 -16.4257 0.1807 0.1807 0.2911 0.2911 1.0399 1.0399 1.0844 1.0844 1.8413 1.8413 1.8887 1.8887 1.9145 1.9145 2.0472 2.0472 2.2080 2.2080 2.3514 2.3514 2.5107 2.5107 2.6335 2.6335 9.5225 9.5225 9.5702 9.5702 9.8203 9.8203 9.8985 9.8985 10.0399 10.0399 10.0998 10.0998 11.1525 11.1525 11.2838 11.2838 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 0.9973 0.9973 0.5426 0.5426 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.4242 ( 3009 PWs) bands (ev): -55.0978 -55.0978 -55.0975 -55.0975 -29.5878 -29.5878 -29.5797 -29.5797 -28.8107 -28.8107 -28.7955 -28.7955 -28.7240 -28.7240 -28.7174 -28.7174 -16.6566 -16.6566 -16.6226 -16.6226 -16.4798 -16.4798 -16.4705 -16.4705 0.3071 0.3071 0.4034 0.4034 0.8270 0.8270 0.8365 0.8365 1.5698 1.5698 1.5940 1.5940 1.9678 1.9678 2.0588 2.0588 2.3154 2.3154 2.5166 2.5166 2.5475 2.5475 2.6920 2.6920 9.6996 9.6996 9.7747 9.7747 9.8464 9.8464 9.9012 9.9012 9.9433 9.9433 10.0270 10.0270 11.1261 11.1261 11.3210 11.3210 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 0.9999 0.9999 0.9820 0.9820 0.4934 0.4934 0.0422 0.0422 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k =-0.4000 0.4000-0.6363 ( 3025 PWs) bands (ev): -55.0952 -55.0952 -55.0951 -55.0951 -29.5996 -29.5996 -29.5899 -29.5899 -28.8323 -28.8323 -28.8134 -28.8134 -28.7241 -28.7241 -28.7164 -28.7164 -16.5759 -16.5759 -16.5577 -16.5577 -16.5075 -16.5075 -16.4933 -16.4933 0.3211 0.3211 0.3947 0.3947 0.7585 0.7585 0.7828 0.7828 1.4525 1.4525 1.4881 1.4881 1.7555 1.7555 1.8553 1.8553 2.5493 2.5493 2.5972 2.5972 2.6988 2.6988 2.7505 2.7505 9.6079 9.6079 9.7772 9.7772 9.7945 9.7945 10.0047 10.0047 10.1043 10.1043 10.1485 10.1485 10.9967 10.9967 11.1805 11.1805 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 0.9999 0.9999 0.9996 0.9996 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9008 ev ! total energy = -486.12461142 Ry Harris-Foulkes estimate = -486.12461142 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.67551795 Ry hartree contribution = 145.11937990 Ry xc contribution = -79.12322360 Ry ewald contribution = -312.44416120 Ry smearing contrib. (-TS) = -0.00108858 Ry convergence has been achieved in 16 iterations Writing output data file VF2.save init_run : 1.38s CPU 1.49s WALL ( 1 calls) electrons : 60.59s CPU 63.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.09s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 49.65s CPU 51.45s WALL ( 17 calls) sum_band : 9.58s CPU 10.23s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.12s WALL ( 17 calls) newd : 1.14s CPU 1.72s WALL ( 17 calls) mix_rho : 0.08s CPU 0.08s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.11s WALL ( 1260 calls) cegterg : 48.04s CPU 48.93s WALL ( 612 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.55s WALL ( 612 calls) addusdens : 0.79s CPU 1.31s WALL ( 17 calls) Called by *egterg: h_psi : 28.92s CPU 29.47s WALL ( 2306 calls) s_psi : 1.57s CPU 1.59s WALL ( 2306 calls) g_psi : 0.05s CPU 0.06s WALL ( 1658 calls) cdiaghg : 14.16s CPU 14.43s WALL ( 2234 calls) cegterg:over : 1.30s CPU 1.34s WALL ( 1658 calls) cegterg:upda : 0.90s CPU 0.99s WALL ( 1658 calls) cegterg:last : 0.46s CPU 0.45s WALL ( 612 calls) cdiaghg:chol : 0.75s CPU 0.82s WALL ( 2234 calls) cdiaghg:inve : 0.53s CPU 0.49s WALL ( 2234 calls) cdiaghg:para : 0.89s CPU 0.85s WALL ( 4468 calls) Called by h_psi: h_psi:vloc : 24.92s CPU 25.35s WALL ( 2306 calls) h_psi:vnl : 3.92s CPU 4.05s WALL ( 2306 calls) add_vuspsi : 1.94s CPU 1.95s WALL ( 2306 calls) General routines calbec : 2.73s CPU 2.85s WALL ( 2918 calls) fft : 0.32s CPU 0.31s WALL ( 521 calls) ffts : 0.01s CPU 0.02s WALL ( 136 calls) fftw : 27.17s CPU 27.61s WALL ( 442960 calls) interpolate : 0.09s CPU 0.10s WALL ( 136 calls) Parallel routines fft_scatter : 11.57s CPU 11.86s WALL ( 443617 calls) PWSCF : 1m 4.69s CPU 1m 9.28s WALL This run was terminated on: 17:58:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=