Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:19:49 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 25 7 1471 659 105 Max 44 26 8 1476 688 110 Sum 1381 825 239 47135 21543 3419 bravais-lattice index = 14 lattice parameter (alat) = 6.0377 a.u. unit-cell volume = 479.1217 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.037675 celldm(2)= 1.473552 celldm(3)= 1.477308 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 1.473552 0.000000 ) a(3) = ( 0.000000 0.000000 1.477308 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.678632 -0.000000 ) b(3) = ( 0.000000 0.000000 0.676907 ) PseudoPot. # 1 for O read from file: /home/autes/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 Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 O 6.00 15.99940 O( 1.00) Sn 14.00 118.71000 Sn( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7367762 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7386541 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7367762 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7386541 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.7367762 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7386541 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.7367762 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.7386541 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 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: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 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 0.1353814), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2707627), wk = 0.0114286 k( 4) = ( 0.0000000 0.1357264 -0.0000000), wk = 0.0114286 k( 5) = ( 0.0000000 0.1357264 0.1353814), wk = 0.0228571 k( 6) = ( 0.0000000 0.1357264 0.2707627), wk = 0.0228571 k( 7) = ( 0.0000000 0.2714528 -0.0000000), wk = 0.0114286 k( 8) = ( 0.0000000 0.2714528 0.1353814), wk = 0.0228571 k( 9) = ( 0.0000000 0.2714528 0.2707627), wk = 0.0228571 k( 10) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0114286 k( 11) = ( 0.1428571 -0.0000000 0.1353814), wk = 0.0228571 k( 12) = ( 0.1428571 -0.0000000 0.2707627), wk = 0.0228571 k( 13) = ( 0.1428571 0.1357264 -0.0000000), wk = 0.0228571 k( 14) = ( 0.1428571 0.1357264 0.1353814), wk = 0.0457143 k( 15) = ( 0.1428571 0.1357264 0.2707627), wk = 0.0457143 k( 16) = ( 0.1428571 0.2714528 -0.0000000), wk = 0.0228571 k( 17) = ( 0.1428571 0.2714528 0.1353814), wk = 0.0457143 k( 18) = ( 0.1428571 0.2714528 0.2707627), wk = 0.0457143 k( 19) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0114286 k( 20) = ( 0.2857143 -0.0000000 0.1353814), wk = 0.0228571 k( 21) = ( 0.2857143 -0.0000000 0.2707627), wk = 0.0228571 k( 22) = ( 0.2857143 0.1357264 -0.0000000), wk = 0.0228571 k( 23) = ( 0.2857143 0.1357264 0.1353814), wk = 0.0457143 k( 24) = ( 0.2857143 0.1357264 0.2707627), wk = 0.0457143 k( 25) = ( 0.2857143 0.2714528 -0.0000000), wk = 0.0228571 k( 26) = ( 0.2857143 0.2714528 0.1353814), wk = 0.0457143 k( 27) = ( 0.2857143 0.2714528 0.2707627), wk = 0.0457143 k( 28) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0114286 k( 29) = ( 0.4285714 -0.0000000 0.1353814), wk = 0.0228571 k( 30) = ( 0.4285714 -0.0000000 0.2707627), wk = 0.0228571 k( 31) = ( 0.4285714 0.1357264 -0.0000000), wk = 0.0228571 k( 32) = ( 0.4285714 0.1357264 0.1353814), wk = 0.0457143 k( 33) = ( 0.4285714 0.1357264 0.2707627), wk = 0.0457143 k( 34) = ( 0.4285714 0.2714528 -0.0000000), wk = 0.0228571 k( 35) = ( 0.4285714 0.2714528 0.1353814), wk = 0.0457143 k( 36) = ( 0.4285714 0.2714528 0.2707627), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0114286 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0228571 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0114286 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0228571 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0228571 k( 10) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0114286 k( 11) = ( 0.1428571 0.0000000 0.2000000), wk = 0.0228571 k( 12) = ( 0.1428571 0.0000000 0.4000000), wk = 0.0228571 k( 13) = ( 0.1428571 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.1428571 0.2000000 0.2000000), wk = 0.0457143 k( 15) = ( 0.1428571 0.2000000 0.4000000), wk = 0.0457143 k( 16) = ( 0.1428571 0.4000000 0.0000000), wk = 0.0228571 k( 17) = ( 0.1428571 0.4000000 0.2000000), wk = 0.0457143 k( 18) = ( 0.1428571 0.4000000 0.4000000), wk = 0.0457143 k( 19) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0114286 k( 20) = ( 0.2857143 0.0000000 0.2000000), wk = 0.0228571 k( 21) = ( 0.2857143 0.0000000 0.4000000), wk = 0.0228571 k( 22) = ( 0.2857143 0.2000000 0.0000000), wk = 0.0228571 k( 23) = ( 0.2857143 0.2000000 0.2000000), wk = 0.0457143 k( 24) = ( 0.2857143 0.2000000 0.4000000), wk = 0.0457143 k( 25) = ( 0.2857143 0.4000000 0.0000000), wk = 0.0228571 k( 26) = ( 0.2857143 0.4000000 0.2000000), wk = 0.0457143 k( 27) = ( 0.2857143 0.4000000 0.4000000), wk = 0.0457143 k( 28) = ( 0.4285714 0.0000000 -0.0000000), wk = 0.0114286 k( 29) = ( 0.4285714 0.0000000 0.2000000), wk = 0.0228571 k( 30) = ( 0.4285714 0.0000000 0.4000000), wk = 0.0228571 k( 31) = ( 0.4285714 0.2000000 -0.0000000), wk = 0.0228571 k( 32) = ( 0.4285714 0.2000000 0.2000000), wk = 0.0457143 k( 33) = ( 0.4285714 0.2000000 0.4000000), wk = 0.0457143 k( 34) = ( 0.4285714 0.4000000 -0.0000000), wk = 0.0228571 k( 35) = ( 0.4285714 0.4000000 0.2000000), wk = 0.0457143 k( 36) = ( 0.4285714 0.4000000 0.4000000), wk = 0.0457143 Dense grid: 47135 G-vectors FFT dimensions: ( 36, 54, 54) Smooth grid: 21543 G-vectors FFT dimensions: ( 27, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 178, 62) NL pseudopotentials 0.17 Mb ( 89, 124) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1473) G-vector shells 0.01 Mb ( 758) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 178, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.99781, renormalised to 52.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 39.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 8.5 secs total energy = -455.16788403 Ry Harris-Foulkes estimate = -455.94659726 Ry estimated scf accuracy < 1.85555976 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-03, avg # of iterations = 2.7 total cpu time spent up to now is 13.4 secs total energy = -455.56645060 Ry Harris-Foulkes estimate = -455.58030616 Ry estimated scf accuracy < 0.07272966 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 4.3 total cpu time spent up to now is 19.7 secs total energy = -455.57565055 Ry Harris-Foulkes estimate = -455.57886925 Ry estimated scf accuracy < 0.02320679 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.46E-05, avg # of iterations = 1.3 total cpu time spent up to now is 23.5 secs total energy = -455.57689014 Ry Harris-Foulkes estimate = -455.57687576 Ry estimated scf accuracy < 0.00038600 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.42E-07, avg # of iterations = 5.6 total cpu time spent up to now is 33.0 secs total energy = -455.57734085 Ry Harris-Foulkes estimate = -455.57734846 Ry estimated scf accuracy < 0.00014317 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.75E-07, avg # of iterations = 1.0 total cpu time spent up to now is 36.7 secs total energy = -455.57734999 Ry Harris-Foulkes estimate = -455.57734574 Ry estimated scf accuracy < 0.00004628 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.90E-08, avg # of iterations = 3.0 total cpu time spent up to now is 42.3 secs total energy = -455.57736192 Ry Harris-Foulkes estimate = -455.57736194 Ry estimated scf accuracy < 0.00001207 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.32E-08, avg # of iterations = 1.0 total cpu time spent up to now is 46.0 secs total energy = -455.57736274 Ry Harris-Foulkes estimate = -455.57736202 Ry estimated scf accuracy < 0.00001199 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 49.7 secs total energy = -455.57736678 Ry Harris-Foulkes estimate = -455.57736279 Ry estimated scf accuracy < 0.00001371 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 53.4 secs total energy = -455.57735871 Ry Harris-Foulkes estimate = -455.57736714 Ry estimated scf accuracy < 0.00002293 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 3.1 total cpu time spent up to now is 59.7 secs total energy = -455.57736425 Ry Harris-Foulkes estimate = -455.57736705 Ry estimated scf accuracy < 0.00001833 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 63.4 secs total energy = -455.57736036 Ry Harris-Foulkes estimate = -455.57736436 Ry estimated scf accuracy < 0.00001205 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 1.0 total cpu time spent up to now is 67.1 secs total energy = -455.57735948 Ry Harris-Foulkes estimate = -455.57736068 Ry estimated scf accuracy < 0.00000451 Ry iteration # 14 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-09, avg # of iterations = 3.2 total cpu time spent up to now is 73.4 secs total energy = -455.57735951 Ry Harris-Foulkes estimate = -455.57736162 Ry estimated scf accuracy < 0.00000520 Ry iteration # 15 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-09, avg # of iterations = 1.0 total cpu time spent up to now is 77.1 secs total energy = -455.57736011 Ry Harris-Foulkes estimate = -455.57735978 Ry estimated scf accuracy < 0.00000119 Ry iteration # 16 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 81.9 secs total energy = -455.57736019 Ry Harris-Foulkes estimate = -455.57736028 Ry estimated scf accuracy < 0.00000222 Ry iteration # 17 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 85.6 secs total energy = -455.57735892 Ry Harris-Foulkes estimate = -455.57736025 Ry estimated scf accuracy < 0.00000177 Ry iteration # 18 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 3.0 total cpu time spent up to now is 91.9 secs total energy = -455.57735970 Ry Harris-Foulkes estimate = -455.57736032 Ry estimated scf accuracy < 0.00000193 Ry iteration # 19 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 95.6 secs total energy = -455.57735956 Ry Harris-Foulkes estimate = -455.57735978 Ry estimated scf accuracy < 0.00000061 Ry iteration # 20 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.0 total cpu time spent up to now is 100.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2697 PWs) bands (ev): -11.5483 -11.5483 -10.9868 -10.9868 -10.8714 -10.8714 -10.8125 -10.8125 -10.1503 -10.1503 -10.0792 -10.0792 -9.9153 -9.9153 -9.8252 -9.8252 -9.7236 -9.7236 -9.7126 -9.7126 -9.1903 -9.1903 -7.3873 -7.3873 -7.3490 -7.3490 -5.4668 -5.4668 1.5931 1.5931 5.6263 5.6263 5.7088 5.7088 5.7538 5.7538 6.6135 6.6135 7.7511 7.7511 7.8705 7.8705 8.4980 8.4980 8.5169 8.5169 8.9954 8.9954 9.0239 9.0239 9.7499 9.7499 11.0537 11.0537 15.9369 15.9369 15.9832 15.9832 16.1827 16.1827 20.2248 20.2248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1354 ( 2690 PWs) bands (ev): -11.4938 -11.4938 -11.0161 -11.0161 -10.8730 -10.8730 -10.8428 -10.8428 -10.1475 -10.1475 -10.0800 -10.0800 -9.9143 -9.9143 -9.8655 -9.8655 -9.7253 -9.7253 -9.7217 -9.7217 -9.0791 -9.0791 -7.6305 -7.6305 -7.1130 -7.1130 -5.5671 -5.5671 1.8557 1.8557 5.0174 5.0174 5.8658 5.8658 5.8998 5.8998 6.8467 6.8467 7.4888 7.4888 8.0764 8.0764 8.2840 8.2840 8.5215 8.5215 8.5460 8.5460 9.0400 9.0400 9.5557 9.5557 11.9909 11.9909 15.6223 15.6223 16.2342 16.2342 16.4527 16.4527 20.5499 20.5499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2708 ( 2700 PWs) bands (ev): -11.3437 -11.3437 -11.1493 -11.1493 -10.8764 -10.8764 -10.8738 -10.8738 -10.1357 -10.1357 -10.1070 -10.1070 -9.9118 -9.9118 -9.9046 -9.9046 -9.7288 -9.7288 -9.7286 -9.7286 -8.7286 -8.7286 -8.1865 -8.1865 -6.5397 -6.5397 -5.9435 -5.9435 2.6311 2.6311 3.7860 3.7860 6.3191 6.3191 6.4145 6.4145 6.9176 6.9176 7.2402 7.2402 7.4459 7.4459 8.0371 8.0371 8.5502 8.5502 8.5688 8.5688 9.0990 9.0990 9.2278 9.2278 13.5350 13.5350 14.8612 14.8612 16.6983 16.6983 16.8356 16.8356 20.8362 20.8362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1357-0.0000 ( 2682 PWs) bands (ev): -11.4939 -11.4939 -11.0162 -11.0162 -10.8730 -10.8730 -10.8429 -10.8429 -10.1476 -10.1476 -10.0800 -10.0800 -9.9143 -9.9143 -9.8657 -9.8657 -9.7253 -9.7253 -9.7217 -9.7217 -9.0784 -9.0784 -7.6230 -7.6230 -7.1206 -7.1206 -5.5678 -5.5678 1.8554 1.8554 5.0153 5.0153 5.8659 5.8659 5.8999 5.8999 6.8496 6.8496 7.4908 7.4908 8.0780 8.0780 8.2922 8.2922 8.5153 8.5153 8.5493 8.5493 9.0284 9.0284 9.5564 9.5564 11.9921 11.9921 15.6188 15.6188 16.2400 16.2400 16.4453 16.4453 20.5482 20.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1357 0.1354 ( 2697 PWs) bands (ev): -11.4572 -11.4572 -11.0586 -11.0586 -10.8758 -10.8758 -10.8581 -10.8581 -10.1481 -10.1481 -10.0896 -10.0896 -9.9145 -9.9145 -9.8835 -9.8835 -9.7247 -9.7247 -9.7243 -9.7243 -8.9461 -8.9461 -7.4152 -7.4152 -7.3486 -7.3486 -5.7115 -5.7115 2.1438 2.1438 4.9448 4.9448 5.7012 5.7012 6.0272 6.0272 7.0143 7.0143 7.3254 7.3254 7.8484 7.8484 8.1608 8.1608 8.4782 8.4782 8.5717 8.5717 8.9676 8.9676 9.4086 9.4086 12.6228 12.6228 15.4052 15.4052 16.5150 16.5150 16.6532 16.6532 20.5390 20.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1357 0.2708 ( 2693 PWs) bands (ev): -11.3487 -11.3487 -11.1916 -11.1916 -10.8783 -10.8783 -10.8725 -10.8725 -10.1423 -10.1423 -10.1207 -10.1207 -9.9092 -9.9092 -9.8995 -9.8995 -9.7261 -9.7261 -9.7248 -9.7248 -8.5517 -8.5517 -7.9686 -7.9686 -6.7995 -6.7995 -6.1625 -6.1625 2.9481 2.9481 4.0431 4.0431 6.1624 6.1624 6.3976 6.3976 6.8912 6.8912 6.9833 6.9833 7.4909 7.4909 8.0056 8.0056 8.4910 8.4910 8.5435 8.5435 8.9888 8.9888 9.1258 9.1258 13.8251 13.8251 14.8627 14.8627 16.8967 16.8967 16.9929 16.9929 20.6448 20.6448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715-0.0000 ( 2704 PWs) bands (ev): -11.3439 -11.3439 -11.1495 -11.1495 -10.8765 -10.8765 -10.8739 -10.8739 -10.1358 -10.1358 -10.1071 -10.1071 -9.9119 -9.9119 -9.9048 -9.9048 -9.7288 -9.7288 -9.7286 -9.7286 -8.7260 -8.7260 -8.1814 -8.1814 -6.5450 -6.5450 -5.9462 -5.9462 2.6300 2.6300 3.7838 3.7838 6.3209 6.3209 6.4135 6.4135 6.9203 6.9203 7.2419 7.2419 7.4535 7.4535 8.0448 8.0448 8.5457 8.5457 8.5676 8.5676 9.0897 9.0897 9.2236 9.2236 13.5351 13.5351 14.8597 14.8597 16.6956 16.6956 16.8281 16.8281 20.8361 20.8361 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715 0.1354 ( 2695 PWs) bands (ev): -11.3488 -11.3488 -11.1917 -11.1917 -10.8783 -10.8783 -10.8725 -10.8725 -10.1424 -10.1424 -10.1207 -10.1207 -9.9092 -9.9092 -9.8995 -9.8995 -9.7261 -9.7261 -9.7248 -9.7248 -8.5498 -8.5498 -7.9644 -7.9644 -6.8039 -6.8039 -6.1645 -6.1645 2.9472 2.9472 4.0414 4.0414 6.1625 6.1625 6.3988 6.3988 6.8929 6.8929 6.9846 6.9846 7.4955 7.4955 8.0110 8.0110 8.4889 8.4889 8.5421 8.5421 8.9830 8.9830 9.1222 9.1222 13.8253 13.8253 14.8623 14.8623 16.8947 16.8947 16.9867 16.9867 20.6488 20.6488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2715 0.2708 ( 2698 PWs) bands (ev): -11.3367 -11.3367 -11.2771 -11.2771 -10.8771 -10.8771 -10.8741 -10.8741 -10.1482 -10.1482 -10.1410 -10.1410 -9.9017 -9.9017 -9.8975 -9.8975 -9.7211 -9.7211 -9.7201 -9.7201 -8.0696 -8.0696 -7.4860 -7.4860 -7.3346 -7.3346 -6.7257 -6.7257 3.7216 3.7216 4.3379 4.3379 5.8230 5.8230 6.3227 6.3227 6.5934 6.5934 6.7873 6.7873 7.6548 7.6548 7.8770 7.8770 8.4319 8.4319 8.4665 8.4665 8.8767 8.8767 8.9335 8.9335 14.3877 14.3877 14.7757 14.7757 17.1914 17.1914 17.2306 17.2306 20.7177 20.7177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000-0.0000 ( 2679 PWs) bands (ev): -11.4674 -11.4674 -10.9909 -10.9909 -10.9330 -10.9330 -10.8341 -10.8341 -10.1622 -10.1622 -10.0934 -10.0934 -10.0080 -10.0080 -9.8410 -9.8410 -9.7641 -9.7641 -9.7298 -9.7298 -9.0952 -9.0952 -7.0651 -7.0651 -7.0265 -7.0265 -5.6301 -5.6301 1.5758 1.5758 5.5877 5.5877 5.8038 5.8038 5.9180 5.9180 6.5203 6.5203 6.7486 6.7486 7.7051 7.7051 7.7958 7.7958 7.8031 7.8031 9.0190 9.0190 9.0387 9.0387 9.5790 9.5790 12.2365 12.2365 16.3420 16.3420 16.8123 16.8123 17.0211 17.0211 19.1459 19.1459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.1354 ( 2692 PWs) bands (ev): -11.4233 -11.4233 -11.0191 -11.0191 -10.9487 -10.9487 -10.8464 -10.8464 -10.1663 -10.1663 -10.1031 -10.1031 -10.0126 -10.0126 -9.8503 -9.8503 -9.7549 -9.7549 -9.7315 -9.7315 -8.9728 -8.9728 -7.3538 -7.3538 -6.8377 -6.8377 -5.6551 -5.6551 1.8541 1.8541 5.1209 5.1209 5.2799 5.2799 6.2196 6.2196 6.4711 6.4711 6.9064 6.9064 7.6690 7.6690 7.9286 7.9286 8.1225 8.1225 8.7743 8.7743 9.0213 9.0213 9.4761 9.4761 12.7981 12.7981 16.0960 16.0960 16.9955 16.9955 17.2013 17.2013 19.4359 19.4359 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0000 0.2708 ( 2701 PWs) bands (ev): -11.3044 -11.3044 -11.1365 -11.1365 -10.9545 -10.9545 -10.8641 -10.8641 -10.1756 -10.1756 -10.1167 -10.1167 -10.0067 -10.0067 -9.8801 -9.8801 -9.7435 -9.7435 -9.7364 -9.7364 -8.5785 -8.5785 -7.9764 -7.9764 -6.3668 -6.3668 -5.8971 -5.8971 2.6545 2.6545 3.8369 3.8369 5.2859 5.2859 5.6813 5.6813 6.9810 6.9810 7.4034 7.4034 7.5772 7.5772 8.2209 8.2209 8.2400 8.2400 8.4066 8.4066 9.0125 9.0125 9.1771 9.1771 14.0554 14.0554 15.3154 15.3154 17.4194 17.4194 17.5477 17.5477 19.8525 19.8525 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1357-0.0000 ( 2692 PWs) bands (ev): -11.4234 -11.4234 -11.0193 -11.0193 -10.9484 -10.9484 -10.8467 -10.8467 -10.1667 -10.1667 -10.1026 -10.1026 -10.0128 -10.0128 -9.8504 -9.8504 -9.7548 -9.7548 -9.7315 -9.7315 -8.9721 -8.9721 -7.3472 -7.3472 -6.8445 -6.8445 -5.6556 -5.6556 1.8539 1.8539 5.1198 5.1198 5.2791 5.2791 6.2202 6.2202 6.4701 6.4701 6.9078 6.9078 7.6706 7.6706 7.9256 7.9256 8.1264 8.1264 8.7809 8.7809 9.0111 9.0111 9.4780 9.4780 12.7981 12.7981 16.0942 16.0942 16.9990 16.9990 17.1942 17.1942 19.4374 19.4374 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1357 0.1354 ( 2690 PWs) bands (ev): -11.3905 -11.3905 -11.0534 -11.0534 -10.9547 -10.9547 -10.8613 -10.8613 -10.1688 -10.1688 -10.1122 -10.1122 -10.0141 -10.0141 -9.8699 -9.8699 -9.7495 -9.7495 -9.7329 -9.7329 -8.8230 -8.8230 -7.1875 -7.1875 -7.0850 -7.0850 -5.7406 -5.7406 2.1350 2.1350 4.5520 4.5520 5.8924 5.8924 6.0704 6.0704 6.2286 6.2286 6.9068 6.9068 7.5988 7.5988 7.9228 7.9228 8.3766 8.3766 8.5951 8.5951 8.9914 8.9914 9.4220 9.4220 13.2383 13.2383 15.8553 15.8553 17.2088 17.2088 17.3831 17.3831 19.4944 19.4944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1357 0.2708 ( 2695 PWs) bands (ev): -11.2978 -11.2978 -11.1599 -11.1599 -10.9556 -10.9556 -10.8832 -10.8832 -10.1732 -10.1732 -10.1257 -10.1257 -10.0072 -10.0072 -9.9072 -9.9072 -9.7418 -9.7418 -9.7364 -9.7364 -8.3890 -8.3890 -7.7658 -7.7658 -6.6253 -6.6253 -6.0855 -6.0855 2.8917 2.8917 3.8362 3.8362 5.5751 5.5751 5.7376 5.7376 6.8299 6.8299 7.1610 7.1610 7.3906 7.3906 8.0852 8.0852 8.2425 8.2425 8.5200 8.5200 8.9942 8.9942 9.1969 9.1969 14.2341 14.2341 15.2271 15.2271 17.5700 17.5700 17.6624 17.6624 19.8129 19.8129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2715-0.0000 ( 2697 PWs) bands (ev): -11.3047 -11.3047 -11.1369 -11.1369 -10.9540 -10.9540 -10.8647 -10.8647 -10.1764 -10.1764 -10.1154 -10.1154 -10.0072 -10.0072 -9.8802 -9.8802 -9.7434 -9.7434 -9.7365 -9.7365 -8.5761 -8.5761 -7.9719 -7.9719 -6.3716 -6.3716 -5.8994 -5.8994 2.6539 2.6539 3.8358 3.8358 5.2851 5.2851 5.6814 5.6814 6.9779 6.9779 7.4021 7.4021 7.5791 7.5791 8.2265 8.2265 8.2430 8.2430 8.4114 8.4114 9.0039 9.0039 9.1771 9.1771 14.0545 14.0545 15.3136 15.3136 17.4157 17.4157 17.5383 17.5383 19.8590 19.8590 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2715 0.1354 ( 2698 PWs) bands (ev): -11.2980 -11.2980 -11.1601 -11.1601 -10.9553 -10.9553 -10.8835 -10.8835 -10.1738 -10.1738 -10.1249 -10.1249 -10.0075 -10.0075 -9.9072 -9.9072 -9.7418 -9.7418 -9.7364 -9.7364 -8.3873 -8.3873 -7.7621 -7.7621 -6.6292 -6.6292 -6.0872 -6.0872 2.8913 2.8913 3.8356 3.8356 5.5740 5.5740 5.7375 5.7375 6.8280 6.8280 7.1606 7.1606 7.3911 7.3911 8.0865 8.0865 8.2474 8.2474 8.5264 8.5264 8.9873 8.9873 9.1948 9.1948 14.2336 14.2336 15.2262 15.2262 17.5672 17.5672 17.6549 17.6549 19.8192 19.8192 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2715 0.2708 ( 2706 PWs) bands (ev): -11.2712 -11.2712 -11.2157 -11.2157 -10.9512 -10.9512 -10.9166 -10.9166 -10.1665 -10.1665 -10.1429 -10.1429 -9.9980 -9.9980 -9.9517 -9.9517 -9.7385 -9.7385 -9.7366 -9.7366 -7.8915 -7.8915 -7.3099 -7.3099 -7.1528 -7.1528 -6.5926 -6.5926 3.4066 3.4066 3.7642 3.7642 5.8469 5.8469 6.0077 6.0077 6.6917 6.6917 6.9547 6.9547 7.0286 7.0286 7.5276 7.5276 8.5003 8.5003 8.7273 8.7273 8.8938 8.8938 9.0683 9.0683 14.6354 14.6354 15.0041 15.0041 17.7831 17.7831 17.8127 17.8127 20.1568 20.1568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 2681 PWs) bands (ev): -11.2735 -11.2735 -11.1302 -11.1302 -11.1158 -11.1158 -10.8567 -10.8567 -10.1613 -10.1613 -10.1129 -10.1129 -10.0950 -10.0950 -9.8916 -9.8916 -9.7497 -9.7497 -9.7256 -9.7256 -8.7063 -8.7063 -6.4170 -6.4170 -6.3851 -6.3851 -6.1431 -6.1431 1.6390 1.6390 4.6695 4.6695 5.4691 5.4691 6.1258 6.1258 6.2720 6.2720 6.7068 6.7068 6.7603 6.7603 7.1019 7.1019 7.1402 7.1402 8.8566 8.8566 8.8653 8.8653 9.1041 9.1041 14.0661 14.0661 16.8008 16.8008 18.5058 18.5058 18.6056 18.6056 18.7863 18.7863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1354 ( 2679 PWs) bands (ev): -11.3122 -11.3122 -11.1864 -11.1864 -11.0464 -11.0464 -10.8416 -10.8416 -10.1708 -10.1708 -10.1350 -10.1350 -10.0583 -10.0583 -9.8550 -9.8550 -9.7521 -9.7521 -9.7228 -9.7228 -8.6244 -8.6244 -6.9493 -6.9493 -6.2660 -6.2660 -5.8420 -5.8420 1.9052 1.9052 4.4235 4.4235 4.8930 4.8930 5.4848 5.4848 6.3993 6.3993 6.4134 6.4134 7.1221 7.1221 7.5861 7.5861 7.7846 7.7846 8.8142 8.8142 8.8988 8.8988 9.1384 9.1384 14.3240 14.3240 16.6746 16.6746 18.4899 18.4899 18.6752 18.6752 18.8256 18.8256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.2708 ( 2693 PWs) bands (ev): -11.3309 -11.3309 -11.2802 -11.2802 -10.9348 -10.9348 -10.8554 -10.8554 -10.1810 -10.1810 -10.1523 -10.1523 -9.9751 -9.9751 -9.8790 -9.8790 -9.7483 -9.7483 -9.7163 -9.7163 -8.2816 -8.2816 -7.6697 -7.6697 -5.9816 -5.9816 -5.7748 -5.7748 2.6501 2.6501 3.6747 3.6747 4.4653 4.4653 4.6504 4.6504 6.2971 6.2971 6.3435 6.3435 7.9771 7.9771 8.1088 8.1088 8.2904 8.2904 8.7761 8.7761 8.7849 8.7849 9.0671 9.0671 15.1059 15.1059 16.0925 16.0925 18.5275 18.5275 18.6876 18.6876 19.1023 19.1023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1357-0.0000 ( 2681 PWs) bands (ev): -11.3123 -11.3123 -11.1866 -11.1866 -11.0463 -11.0463 -10.8416 -10.8416 -10.1713 -10.1713 -10.1343 -10.1343 -10.0584 -10.0584 -9.8550 -9.8550 -9.7522 -9.7522 -9.7226 -9.7226 -8.6239 -8.6239 -6.9456 -6.9456 -6.2708 -6.2708 -5.8412 -5.8412 1.9052 1.9052 4.4250 4.4250 4.8900 4.8900 5.4824 5.4824 6.3941 6.3941 6.4144 6.4144 7.1205 7.1205 7.5950 7.5950 7.7844 7.7844 8.8061 8.8061 8.9066 8.9066 9.1396 9.1396 14.3237 14.3237 16.6746 16.6746 18.4879 18.4879 18.6732 18.6732 18.8279 18.8279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1357 0.1354 ( 2691 PWs) bands (ev): -11.3297 -11.3297 -11.1346 -11.1346 -11.0940 -11.0940 -10.8421 -10.8421 -10.1745 -10.1745 -10.1309 -10.1309 -10.0691 -10.0691 -9.8539 -9.8539 -9.7485 -9.7485 -9.7228 -9.7228 -8.5003 -8.5003 -6.9842 -6.9842 -6.4360 -6.4360 -5.7612 -5.7612 2.0978 2.0978 3.8829 3.8829 4.7682 4.7682 6.0285 6.0285 6.0934 6.0934 6.4370 6.4370 6.8371 6.8371 7.7935 7.7935 8.1946 8.1946 8.8590 8.8590 8.8801 8.8801 9.1609 9.1609 14.4844 14.4844 16.4009 16.4009 18.4283 18.4283 18.7661 18.7661 18.9159 18.9159 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1357 0.2708 ( 2685 PWs) bands (ev): -11.3127 -11.3127 -11.2313 -11.2313 -10.9894 -10.9894 -10.8858 -10.8858 -10.1755 -10.1755 -10.1480 -10.1480 -10.0186 -10.0186 -9.9226 -9.9226 -9.7452 -9.7452 -9.7191 -9.7191 -8.0953 -8.0953 -7.4944 -7.4944 -6.2016 -6.2016 -5.8752 -5.8752 2.5803 2.5803 3.1769 3.1769 4.8881 4.8881 5.3818 5.3818 5.9948 5.9948 6.2271 6.2271 7.7473 7.7473 8.2252 8.2252 8.4771 8.4771 8.6105 8.6105 8.8842 8.8842 9.0945 9.0945 14.9895 14.9895 15.7222 15.7222 18.6034 18.6034 18.7985 18.7985 19.2211 19.2211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2715-0.0000 ( 2697 PWs) bands (ev): -11.3313 -11.3313 -11.2804 -11.2804 -10.9347 -10.9347 -10.8556 -10.8556 -10.1819 -10.1819 -10.1511 -10.1511 -9.9752 -9.9752 -9.8791 -9.8791 -9.7485 -9.7485 -9.7160 -9.7160 -8.2799 -8.2799 -7.6668 -7.6668 -5.9847 -5.9847 -5.7758 -5.7758 2.6505 2.6505 3.6766 3.6766 4.4611 4.4611 4.6459 4.6459 6.2906 6.2906 6.3400 6.3400 7.9810 7.9810 8.1100 8.1100 8.2962 8.2962 8.7746 8.7746 8.7863 8.7863 9.0727 9.0727 15.1050 15.1050 16.0915 16.0915 18.5234 18.5234 18.6829 18.6829 19.1080 19.1080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2715 0.1354 ( 2690 PWs) bands (ev): -11.3129 -11.3129 -11.2315 -11.2315 -10.9893 -10.9893 -10.8858 -10.8858 -10.1761 -10.1761 -10.1471 -10.1471 -10.0186 -10.0186 -9.9226 -9.9226 -9.7453 -9.7453 -9.7189 -9.7189 -8.0941 -8.0941 -7.4922 -7.4922 -6.2038 -6.2038 -5.8761 -5.8761 2.5805 2.5805 3.1772 3.1772 4.8860 4.8860 5.3776 5.3776 5.9918 5.9918 6.2257 6.2257 7.7485 7.7485 8.2282 8.2282 8.4844 8.4844 8.6090 8.6090 8.8815 8.8815 9.0973 9.0973 14.9890 14.9890 15.7217 15.7217 18.5996 18.5996 18.7903 18.7903 19.2303 19.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2715 0.2708 ( 2696 PWs) bands (ev): -11.2402 -11.2402 -11.1401 -11.1401 -11.0896 -11.0896 -10.9797 -10.9797 -10.1615 -10.1615 -10.1423 -10.1423 -10.0580 -10.0580 -10.0111 -10.0111 -9.7385 -9.7385 -9.7247 -9.7247 -7.6392 -7.6392 -7.2712 -7.2712 -6.4925 -6.4925 -6.2119 -6.2119 2.5560 2.5560 2.7307 2.7307 5.6401 5.6401 5.6785 5.6785 5.8466 5.8466 6.5981 6.5981 7.1653 7.1653 7.9742 7.9742 8.6093 8.6093 8.8105 8.8105 8.8996 8.8996 9.0861 9.0861 14.9159 14.9159 15.1676 15.1676 18.7065 18.7065 18.8114 18.8114 19.7305 19.7305 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 2690 PWs) bands (ev): -11.2841 -11.2841 -11.2819 -11.2819 -11.0678 -11.0678 -10.9263 -10.9263 -10.1319 -10.1319 -10.1263 -10.1263 -10.0716 -10.0716 -9.9716 -9.9716 -9.7095 -9.7095 -9.7084 -9.7084 -7.9357 -7.9357 -6.9795 -6.9795 -5.9226 -5.9226 -5.9099 -5.9099 2.0790 2.0790 3.1052 3.1052 5.5946 5.5946 5.6014 5.6014 5.7507 5.7507 6.3417 6.3417 7.0192 7.0192 7.0302 7.0302 7.7343 7.7343 8.4373 8.4373 8.5589 8.5589 8.5645 8.5645 15.5120 15.5120 16.4544 16.4544 19.0961 19.0961 19.9362 19.9362 20.2444 20.2444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1354 ( 2690 PWs) bands (ev): -11.3676 -11.3676 -11.3509 -11.3509 -10.9717 -10.9717 -10.8751 -10.8751 -10.1467 -10.1467 -10.1420 -10.1420 -10.0132 -10.0132 -9.9039 -9.9039 -9.7236 -9.7236 -9.6931 -9.6931 -7.9700 -7.9700 -7.2238 -7.2238 -5.8309 -5.8309 -5.7848 -5.7848 2.2396 2.2396 3.0817 3.0817 4.8959 4.8959 5.2705 5.2705 5.6938 5.6938 5.7427 5.7427 7.7187 7.7187 7.7574 7.7574 7.9508 7.9508 8.5346 8.5346 8.5613 8.5613 8.6956 8.6956 15.6319 15.6319 16.4616 16.4616 18.6748 18.6748 19.1855 19.1855 20.2225 20.2226 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.2708 ( 2694 PWs) bands (ev): -11.4457 -11.4457 -11.4358 -11.4358 -10.8689 -10.8689 -10.8279 -10.8279 -10.1570 -10.1570 -10.1535 -10.1535 -9.9075 -9.9075 -9.8197 -9.8197 -9.7319 -9.7319 -9.6832 -9.6832 -7.9338 -7.9338 -7.6505 -7.6505 -5.6838 -5.6838 -5.6487 -5.6487 2.6634 2.6634 3.0095 3.0095 4.2039 4.2039 4.3922 4.3922 5.6184 5.6184 5.6433 5.6433 7.9901 7.9901 8.0830 8.0830 8.5052 8.5052 8.7137 8.7137 8.8417 8.8417 9.0476 9.0476 15.9974 15.9974 16.3866 16.3866 18.0075 18.0075 18.3109 18.3109 20.4471 20.4472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1357-0.0000 ( 2697 PWs) bands (ev): -11.3676 -11.3676 -11.3511 -11.3511 -10.9716 -10.9716 -10.8750 -10.8750 -10.1464 -10.1464 -10.1422 -10.1422 -10.0131 -10.0131 -9.9039 -9.9039 -9.7237 -9.7237 -9.6930 -9.6930 -7.9697 -7.9697 -7.2230 -7.2230 -5.8327 -5.8327 -5.7835 -5.7835 2.2396 2.2396 3.0819 3.0819 4.8894 4.8894 5.2637 5.2637 5.6988 5.6988 5.7454 5.7454 7.7158 7.7158 7.7557 7.7557 7.9542 7.9542 8.5329 8.5329 8.5630 8.5630 8.7014 8.7014 15.6324 15.6324 16.4625 16.4625 18.6773 18.6773 19.1829 19.1829 20.2303 20.2303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1357 0.1354 ( 2688 PWs) bands (ev): -11.4406 -11.4406 -11.2868 -11.2868 -11.0114 -11.0114 -10.8362 -10.8362 -10.1559 -10.1559 -10.1299 -10.1299 -10.0411 -10.0411 -9.8424 -9.8424 -9.7254 -9.7254 -9.6909 -9.6909 -7.9737 -7.9737 -7.2367 -7.2367 -5.9464 -5.9464 -5.6549 -5.6549 2.1518 2.1518 3.0796 3.0796 4.4231 4.4231 5.2490 5.2490 5.3006 5.3006 6.7168 6.7168 7.0250 7.0250 8.1423 8.1423 8.3371 8.3371 8.6318 8.6318 8.6979 8.6979 8.7113 8.7113 15.5024 15.5024 16.3612 16.3612 18.0051 18.0051 19.8340 19.8340 20.0356 20.0356 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1357 0.2708 ( 2677 PWs) bands (ev): -11.4425 -11.4425 -11.3628 -11.3628 -10.9340 -10.9340 -10.8456 -10.8456 -10.1565 -10.1565 -10.1454 -10.1454 -9.9806 -9.9806 -9.8550 -9.8550 -9.7274 -9.7274 -9.6873 -9.6873 -7.8111 -7.8111 -7.4706 -7.4706 -5.8420 -5.8420 -5.6718 -5.6718 2.2027 2.2027 2.5944 2.5944 4.6252 4.6252 4.9467 4.9467 5.3221 5.3221 6.0211 6.0211 7.9701 7.9701 8.3555 8.3555 8.5534 8.5534 8.6928 8.6928 8.8013 8.8013 8.9438 8.9438 15.4358 15.4358 15.7931 15.7931 18.1368 18.1368 18.9636 18.9636 20.3718 20.3718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2715-0.0000 ( 2695 PWs) bands (ev): -11.4458 -11.4458 -11.4363 -11.4363 -10.8690 -10.8690 -10.8278 -10.8278 -10.1577 -10.1577 -10.1526 -10.1526 -9.9075 -9.9075 -9.8196 -9.8196 -9.7321 -9.7321 -9.6830 -9.6830 -7.9328 -7.9328 -7.6492 -7.6492 -5.6847 -5.6847 -5.6485 -5.6485 2.6637 2.6637 3.0102 3.0102 4.1964 4.1964 4.3848 4.3848 5.6184 5.6184 5.6427 5.6427 7.9827 7.9827 8.0776 8.0776 8.5102 8.5102 8.7247 8.7247 8.8481 8.8481 9.0507 9.0507 15.9990 15.9990 16.3886 16.3886 18.0127 18.0127 18.3131 18.3131 20.4473 20.4473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2715 0.1354 ( 2678 PWs) bands (ev): -11.4426 -11.4426 -11.3631 -11.3631 -10.9340 -10.9340 -10.8455 -10.8455 -10.1563 -10.1563 -10.1455 -10.1455 -9.9806 -9.9806 -9.8550 -9.8550 -9.7275 -9.7275 -9.6872 -9.6872 -7.8104 -7.8104 -7.4697 -7.4697 -5.8424 -5.8424 -5.6719 -5.6719 2.2025 2.2025 2.5943 2.5943 4.6192 4.6192 4.9407 4.9407 5.3238 5.3238 6.0230 6.0230 7.9658 7.9658 8.3526 8.3526 8.5490 8.5490 8.7008 8.7008 8.8072 8.8072 8.9488 8.9488 15.4371 15.4371 15.7944 15.7944 18.1397 18.1397 18.9659 18.9659 20.3826 20.3826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2715 0.2708 ( 2682 PWs) bands (ev): -11.3659 -11.3659 -11.2928 -11.2928 -11.0093 -11.0093 -10.9306 -10.9306 -10.1506 -10.1506 -10.1348 -10.1348 -10.0363 -10.0363 -9.9622 -9.9622 -9.7172 -9.7172 -9.6962 -9.6962 -7.4817 -7.4817 -7.2789 -7.2789 -5.9946 -5.9946 -5.8579 -5.8579 1.8712 1.8712 2.0142 2.0142 4.8577 4.8577 4.8805 4.8805 5.9941 5.9941 7.0934 7.0934 7.3036 7.3036 8.2829 8.2829 8.7177 8.7177 8.7394 8.7394 8.8805 8.8805 8.9185 8.9185 14.8870 14.8870 14.9993 14.9993 18.5707 18.5707 18.9816 18.9816 20.4570 20.4570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7262 ev ! total energy = -455.57735973 Ry Harris-Foulkes estimate = -455.57735973 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.05746607 Ry hartree contribution = 103.80305301 Ry xc contribution = -126.76413660 Ry ewald contribution = -308.55881007 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file SnO2.save init_run : 1.82s CPU 2.17s WALL ( 1 calls) electrons : 96.02s CPU 97.14s WALL ( 1 calls) Called by init_run: wfcinit : 1.50s CPU 1.58s WALL ( 1 calls) potinit : 0.03s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 81.95s CPU 82.75s WALL ( 20 calls) sum_band : 12.39s CPU 12.54s WALL ( 20 calls) v_of_rho : 0.09s CPU 0.11s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.08s CPU 0.09s WALL ( 21 calls) newd : 1.54s CPU 1.54s WALL ( 21 calls) mix_rho : 0.08s CPU 0.10s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.14s WALL ( 1476 calls) cegterg : 79.75s CPU 80.49s WALL ( 720 calls) Called by sum_band: sum_band:bec : 0.86s CPU 1.10s WALL ( 720 calls) addusdens : 0.55s CPU 0.55s WALL ( 20 calls) Called by *egterg: h_psi : 51.08s CPU 52.59s WALL ( 2346 calls) s_psi : 3.95s CPU 3.96s WALL ( 2346 calls) g_psi : 0.05s CPU 0.08s WALL ( 1590 calls) cdiaghg : 17.53s CPU 16.90s WALL ( 2310 calls) cegterg:over : 3.14s CPU 2.78s WALL ( 1590 calls) cegterg:upda : 0.41s CPU 1.06s WALL ( 1590 calls) cegterg:last : 0.24s CPU 0.60s WALL ( 720 calls) Called by h_psi: h_psi:vloc : 46.17s CPU 47.51s WALL ( 2346 calls) h_psi:vnl : 4.89s CPU 5.01s WALL ( 2346 calls) add_vuspsi : 2.03s CPU 2.67s WALL ( 2346 calls) General routines calbec : 3.90s CPU 3.13s WALL ( 3066 calls) fft : 0.22s CPU 0.28s WALL ( 635 calls) ffts : 0.03s CPU 0.03s WALL ( 164 calls) fftw : 53.64s CPU 54.87s WALL ( 527520 calls) interpolate : 0.09s CPU 0.09s WALL ( 164 calls) Parallel routines fft_scatter : 38.08s CPU 37.48s WALL ( 528319 calls) PWSCF : 1m41.24s CPU 1m44.54s WALL This run was terminated on: 16:21:33 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=