Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6: 6:24 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 38 10 2367 1312 190 Max 57 39 11 2371 1338 196 Sum 4057 2749 757 170463 95433 13851 bravais-lattice index = 14 lattice parameter (alat) = 13.4773 a.u. unit-cell volume = 1730.9854 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 154.00 number of Kohn-Sham states= 184 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.477297 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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) K 9.00 39.09830 K( 1.00) Os 16.00 190.23000 Os( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 170463 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 95433 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.94 Mb ( 336, 184) NL pseudopotentials 0.95 Mb ( 168, 372) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2368) G-vector shells 0.01 Mb ( 805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.77 Mb ( 336, 736) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 2.09 Mb ( 372, 2, 184) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 153.96131, renormalised to 154.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 70.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 21.1 secs total energy = -1301.21868037 Ry Harris-Foulkes estimate = -1306.82493987 Ry estimated scf accuracy < 7.02610768 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-03, avg # of iterations = 4.3 total cpu time spent up to now is 41.8 secs total energy = -1299.80104101 Ry Harris-Foulkes estimate = -1311.93348952 Ry estimated scf accuracy < 34.31957932 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-03, avg # of iterations = 4.0 total cpu time spent up to now is 58.6 secs total energy = -1305.57863610 Ry Harris-Foulkes estimate = -1305.68386472 Ry estimated scf accuracy < 0.30155155 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 8.6 total cpu time spent up to now is 83.5 secs total energy = -1305.62914027 Ry Harris-Foulkes estimate = -1305.65271869 Ry estimated scf accuracy < 0.05961868 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 5.5 total cpu time spent up to now is 103.3 secs total energy = -1305.61227513 Ry Harris-Foulkes estimate = -1305.67918161 Ry estimated scf accuracy < 0.49712106 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-05, avg # of iterations = 4.8 total cpu time spent up to now is 117.2 secs total energy = -1305.64415758 Ry Harris-Foulkes estimate = -1305.64613434 Ry estimated scf accuracy < 0.00601778 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-06, avg # of iterations = 6.6 total cpu time spent up to now is 137.5 secs total energy = -1305.64493016 Ry Harris-Foulkes estimate = -1305.64562561 Ry estimated scf accuracy < 0.00224807 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-06, avg # of iterations = 1.3 total cpu time spent up to now is 148.3 secs total energy = -1305.64506127 Ry Harris-Foulkes estimate = -1305.64520810 Ry estimated scf accuracy < 0.00036729 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-07, avg # of iterations = 3.9 total cpu time spent up to now is 165.2 secs total energy = -1305.64516012 Ry Harris-Foulkes estimate = -1305.64517564 Ry estimated scf accuracy < 0.00005515 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-08, avg # of iterations = 1.5 total cpu time spent up to now is 176.0 secs total energy = -1305.64516240 Ry Harris-Foulkes estimate = -1305.64516450 Ry estimated scf accuracy < 0.00000751 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-09, avg # of iterations = 4.0 total cpu time spent up to now is 193.9 secs total energy = -1305.64516570 Ry Harris-Foulkes estimate = -1305.64516642 Ry estimated scf accuracy < 0.00000203 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-09, avg # of iterations = 1.9 total cpu time spent up to now is 205.4 secs total energy = -1305.64516584 Ry Harris-Foulkes estimate = -1305.64516589 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-11, avg # of iterations = 4.0 total cpu time spent up to now is 224.5 secs total energy = -1305.64516598 Ry Harris-Foulkes estimate = -1305.64516600 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-11, avg # of iterations = 1.0 total cpu time spent up to now is 235.2 secs total energy = -1305.64516597 Ry Harris-Foulkes estimate = -1305.64516598 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 3.5 total cpu time spent up to now is 252.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11935 PWs) bands (ev): -79.3393 -79.3393 -79.3380 -79.3380 -79.3380 -79.3380 -79.3380 -79.3380 -47.7216 -47.7216 -47.7216 -47.7216 -47.7193 -47.7193 -47.7093 -47.7093 -35.6358 -35.6358 -35.6358 -35.6358 -35.5961 -35.5961 -35.5961 -35.5961 -35.5574 -35.5574 -35.5462 -35.5462 -35.4860 -35.4860 -35.4860 -35.4860 -21.5056 -21.5056 -21.4986 -21.4986 -11.7519 -11.7519 -11.0382 -11.0382 -11.0377 -11.0377 -11.0377 -11.0377 -10.6930 -10.6930 -10.6930 -10.6930 -9.9096 -9.9096 -9.9096 -9.9096 -9.7694 -9.7694 -9.6217 -9.6217 -9.5524 -9.5524 -9.5524 -9.5524 -5.1737 -5.1737 -5.1284 -5.1284 -4.9092 -4.9092 -4.9092 -4.9092 -4.8617 -4.8617 -4.8617 -4.8617 -0.3360 -0.3360 -0.3360 -0.3360 -0.2833 -0.2833 -0.2307 -0.2307 -0.2307 -0.2307 -0.1411 -0.1411 0.8321 0.8321 1.1152 1.1152 1.1152 1.1152 1.2341 1.2341 3.3218 3.3218 3.5081 3.5081 3.7129 3.7129 3.7129 3.7129 3.8824 3.8824 3.8824 3.8824 4.0119 4.0119 4.0370 4.0370 4.0370 4.0370 4.1273 4.1273 4.1274 4.1274 4.1494 4.1494 4.3149 4.3149 4.4384 4.4384 4.4384 4.4384 5.0721 5.0721 5.0721 5.0721 5.1607 5.1607 5.5392 5.5392 5.5392 5.5392 5.6871 5.6871 5.7234 5.7234 5.7234 5.7234 5.7553 5.7553 5.9350 5.9350 5.9351 5.9351 7.4072 7.4072 7.4072 7.4072 7.5659 7.5659 8.0825 8.0825 8.0825 8.0825 8.8298 8.8298 8.8315 8.8315 8.8315 8.8315 9.5992 9.5992 10.1193 10.1193 10.1193 10.1193 10.5972 10.5972 12.1950 12.1950 12.1950 12.1950 12.5221 12.5221 13.1464 13.1464 13.1464 13.1464 13.4227 13.4227 15.0932 15.0932 15.0932 15.0933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 11903 PWs) bands (ev): -79.3392 -79.3392 -79.3381 -79.3381 -79.3380 -79.3380 -79.3380 -79.3380 -47.7216 -47.7216 -47.7207 -47.7207 -47.7189 -47.7189 -47.7105 -47.7105 -35.6348 -35.6348 -35.6296 -35.6296 -35.6013 -35.6013 -35.5961 -35.5961 -35.5539 -35.5539 -35.5408 -35.5408 -35.4961 -35.4961 -35.4872 -35.4872 -21.5048 -21.5048 -21.4993 -21.4993 -11.6459 -11.6459 -10.9853 -10.9853 -10.9802 -10.9802 -10.9716 -10.9716 -10.6252 -10.6252 -10.6110 -10.6110 -10.0707 -10.0707 -9.9670 -9.9670 -9.9285 -9.9285 -9.7019 -9.7019 -9.6999 -9.6999 -9.5705 -9.5705 -5.1667 -5.1667 -5.1340 -5.1340 -4.9055 -4.9055 -4.8992 -4.8992 -4.8684 -4.8684 -4.8628 -4.8628 -0.3218 -0.3218 -0.2723 -0.2723 -0.2221 -0.2221 0.1915 0.1915 0.1979 0.1979 0.3889 0.3889 0.9809 0.9809 1.2007 1.2007 1.3221 1.3221 1.4226 1.4226 2.5893 2.5893 2.8738 2.8738 3.1323 3.1323 3.2007 3.2007 3.2339 3.2339 3.3667 3.3667 3.7867 3.7867 3.8649 3.8649 3.8816 3.8816 3.9402 3.9402 4.0430 4.0430 4.1608 4.1608 4.3003 4.3003 4.4901 4.4901 4.7050 4.7050 5.1736 5.1736 5.3539 5.3539 5.3907 5.3907 5.5016 5.5016 5.6225 5.6225 5.6511 5.6511 5.7064 5.7064 5.7934 5.7934 5.9685 5.9685 5.9938 5.9938 6.0346 6.0346 7.6210 7.6210 7.8951 7.8951 8.0364 8.0364 8.3085 8.3085 8.4059 8.4059 8.6528 8.6528 8.8334 8.8334 8.9146 8.9146 9.5948 9.5948 9.8996 9.8996 10.0221 10.0221 10.4816 10.4816 12.3077 12.3077 12.4192 12.4192 12.8542 12.8542 13.2619 13.2619 13.3349 13.3349 13.5180 13.5180 14.8332 14.8332 15.1198 15.1226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5587 0.5587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 11900 PWs) bands (ev): -79.3390 -79.3390 -79.3383 -79.3383 -79.3380 -79.3380 -79.3380 -79.3380 -47.7216 -47.7216 -47.7201 -47.7201 -47.7179 -47.7179 -47.7121 -47.7121 -35.6339 -35.6339 -35.6165 -35.6165 -35.6133 -35.6133 -35.5961 -35.5961 -35.5522 -35.5522 -35.5219 -35.5219 -35.5178 -35.5178 -35.4883 -35.4883 -21.5038 -21.5038 -21.5003 -21.5003 -11.5334 -11.5334 -10.9363 -10.9363 -10.9210 -10.9210 -10.8368 -10.8368 -10.4699 -10.4699 -10.3038 -10.3038 -10.2911 -10.2911 -10.2860 -10.2860 -10.2663 -10.2663 -9.7940 -9.7940 -9.7294 -9.7294 -9.5742 -9.5742 -5.1577 -5.1577 -5.1415 -5.1415 -4.9018 -4.9018 -4.8836 -4.8836 -4.8804 -4.8804 -4.8640 -4.8640 -0.3213 -0.3213 -0.2711 -0.2711 -0.2191 -0.2191 1.0137 1.0137 1.0933 1.0933 1.3607 1.3607 1.3734 1.3734 1.4103 1.4103 1.4690 1.4690 1.8148 1.8148 1.9221 1.9221 1.9657 1.9657 2.1819 2.1819 2.3525 2.3525 2.3943 2.3943 2.5148 2.5148 3.7492 3.7492 3.7877 3.7877 3.7921 3.7921 3.8181 3.8181 3.9128 3.9128 4.2052 4.2052 4.2381 4.2381 4.2816 4.2816 4.6476 4.6476 4.9859 4.9859 5.3130 5.3130 5.3579 5.3579 5.7050 5.7050 5.7531 5.7531 5.7919 5.7919 6.0514 6.0514 6.1511 6.1511 6.2123 6.2123 6.2192 6.2192 6.3707 6.3707 7.7741 7.7741 8.1973 8.1973 8.2160 8.2160 8.3288 8.3288 8.5082 8.5082 8.7621 8.7621 8.7835 8.7835 9.3017 9.3017 9.3364 9.3364 9.6203 9.6203 9.8073 9.8073 10.3757 10.3757 12.4535 12.4535 12.7331 12.7331 13.0622 13.0622 13.6340 13.6340 14.0539 14.0539 14.0904 14.0904 14.6398 14.6398 14.6410 14.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 11903 PWs) bands (ev): -79.3392 -79.3392 -79.3381 -79.3381 -79.3380 -79.3380 -79.3380 -79.3380 -47.7216 -47.7216 -47.7207 -47.7207 -47.7189 -47.7189 -47.7105 -47.7105 -35.6348 -35.6348 -35.6296 -35.6296 -35.6013 -35.6013 -35.5961 -35.5961 -35.5539 -35.5539 -35.5408 -35.5408 -35.4961 -35.4961 -35.4872 -35.4872 -21.5048 -21.5048 -21.4993 -21.4993 -11.6459 -11.6459 -10.9853 -10.9853 -10.9802 -10.9802 -10.9716 -10.9716 -10.6252 -10.6252 -10.6110 -10.6110 -10.0706 -10.0706 -9.9670 -9.9670 -9.9285 -9.9285 -9.7019 -9.7019 -9.6999 -9.6999 -9.5705 -9.5705 -5.1667 -5.1667 -5.1340 -5.1340 -4.9055 -4.9055 -4.8992 -4.8992 -4.8684 -4.8684 -4.8628 -4.8628 -0.3218 -0.3218 -0.2723 -0.2723 -0.2221 -0.2221 0.1915 0.1915 0.1979 0.1979 0.3890 0.3890 0.9809 0.9809 1.2007 1.2007 1.3221 1.3221 1.4226 1.4226 2.5894 2.5894 2.8738 2.8738 3.1323 3.1323 3.2007 3.2007 3.2339 3.2339 3.3667 3.3667 3.7867 3.7867 3.8649 3.8649 3.8816 3.8816 3.9402 3.9402 4.0430 4.0430 4.1607 4.1607 4.3003 4.3003 4.4901 4.4901 4.7050 4.7050 5.1736 5.1736 5.3539 5.3539 5.3907 5.3907 5.5016 5.5016 5.6225 5.6225 5.6511 5.6511 5.7064 5.7064 5.7934 5.7934 5.9685 5.9685 5.9938 5.9938 6.0346 6.0346 7.6210 7.6210 7.8951 7.8951 8.0364 8.0364 8.3085 8.3085 8.4059 8.4059 8.6528 8.6528 8.8334 8.8334 8.9145 8.9145 9.5948 9.5948 9.8996 9.8996 10.0221 10.0221 10.4816 10.4816 12.3077 12.3077 12.4192 12.4192 12.8542 12.8542 13.2619 13.2619 13.3349 13.3349 13.5180 13.5180 14.8332 14.8332 15.1197 15.1199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5585 0.5585 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 11882 PWs) bands (ev): -79.3391 -79.3391 -79.3382 -79.3382 -79.3380 -79.3380 -79.3380 -79.3380 -47.7214 -47.7214 -47.7208 -47.7208 -47.7186 -47.7186 -47.7110 -47.7110 -35.6311 -35.6311 -35.6310 -35.6310 -35.5996 -35.5996 -35.5995 -35.5995 -35.5504 -35.5504 -35.5416 -35.5416 -35.4937 -35.4937 -35.4928 -35.4928 -21.5045 -21.5045 -21.4996 -21.4996 -11.5959 -11.5959 -11.0799 -11.0799 -10.8959 -10.8959 -10.8854 -10.8854 -10.6488 -10.6488 -10.5697 -10.5697 -10.0704 -10.0704 -10.0227 -10.0227 -9.9563 -9.9563 -9.8026 -9.8026 -9.6542 -9.6542 -9.6395 -9.6395 -5.1646 -5.1646 -5.1357 -5.1357 -4.9021 -4.9021 -4.8993 -4.8993 -4.8672 -4.8672 -4.8654 -4.8654 -0.2861 -0.2861 -0.2738 -0.2738 0.1191 0.1191 0.2481 0.2481 0.2741 0.2741 0.3874 0.3874 1.0750 1.0750 1.3108 1.3108 1.3174 1.3174 1.4359 1.4359 2.5505 2.5505 2.7535 2.7535 2.9805 2.9805 3.1057 3.1057 3.1218 3.1218 3.2839 3.2839 3.3365 3.3365 3.6501 3.6501 3.8400 3.8400 3.8827 3.8827 4.0401 4.0401 4.0509 4.0509 4.3792 4.3792 4.4380 4.4380 4.8384 4.8384 5.2366 5.2366 5.3326 5.3326 5.3499 5.3499 5.5011 5.5011 5.6705 5.6705 5.7505 5.7505 5.7648 5.7648 5.8182 5.8182 5.9846 5.9846 6.0523 6.0523 6.0665 6.0665 7.9231 7.9231 7.9717 7.9717 8.0775 8.0775 8.3675 8.3675 8.4424 8.4424 8.6403 8.6403 8.8375 8.8375 8.9131 8.9131 9.5674 9.5674 9.7926 9.7926 10.0423 10.0423 10.4345 10.4345 12.3520 12.3520 12.5134 12.5134 13.0334 13.0334 13.0771 13.0771 13.4930 13.4930 13.6538 13.6538 14.7659 14.7659 15.1254 15.1254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7607 0.7607 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 11935 PWs) bands (ev): -79.3389 -79.3389 -79.3384 -79.3384 -79.3380 -79.3380 -79.3380 -79.3380 -47.7214 -47.7214 -47.7204 -47.7204 -47.7170 -47.7170 -47.7130 -47.7130 -35.6304 -35.6304 -35.6202 -35.6202 -35.6101 -35.6101 -35.5987 -35.5987 -35.5479 -35.5479 -35.5283 -35.5283 -35.5111 -35.5111 -35.4935 -35.4935 -21.5033 -21.5033 -21.5008 -21.5008 -11.4340 -11.4340 -11.0863 -11.0863 -10.8094 -10.8094 -10.7792 -10.7792 -10.4880 -10.4880 -10.4061 -10.4061 -10.3082 -10.3082 -10.2678 -10.2678 -10.0559 -10.0559 -9.8802 -9.8802 -9.8305 -9.8305 -9.6618 -9.6618 -5.1556 -5.1556 -5.1433 -5.1433 -4.8996 -4.8996 -4.8870 -4.8870 -4.8765 -4.8765 -4.8651 -4.8651 -0.2795 -0.2795 0.1239 0.1239 0.1975 0.1975 0.3610 0.3610 1.1877 1.1877 1.2724 1.2724 1.3356 1.3356 1.5046 1.5046 1.5536 1.5536 1.7806 1.7806 1.8715 1.8715 2.0459 2.0459 2.3625 2.3625 2.4603 2.4603 2.5804 2.5804 2.8365 2.8365 3.1313 3.1313 3.2662 3.2662 3.5132 3.5132 3.6579 3.6579 3.7615 3.7615 3.7939 3.7939 4.0421 4.0421 4.3040 4.3040 5.0237 5.0237 5.2733 5.2733 5.4166 5.4166 5.6724 5.6724 5.6935 5.6935 5.7810 5.7810 5.8065 5.8065 5.8997 5.8997 6.0855 6.0855 6.2144 6.2144 6.2554 6.2554 6.3867 6.3867 7.9981 7.9981 8.0976 8.0976 8.2359 8.2359 8.3522 8.3522 8.5687 8.5687 8.8250 8.8250 8.9987 8.9987 9.1824 9.1824 9.4048 9.4048 9.5803 9.5803 9.8763 9.8763 10.2580 10.2580 12.5840 12.5840 12.8921 12.8921 13.0606 13.0606 13.6171 13.6171 13.9469 13.9469 14.0801 14.0801 14.6078 14.6078 14.6257 14.6257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 11906 PWs) bands (ev): -79.3390 -79.3390 -79.3383 -79.3383 -79.3380 -79.3380 -79.3380 -79.3380 -47.7215 -47.7215 -47.7203 -47.7203 -47.7178 -47.7178 -47.7122 -47.7122 -35.6320 -35.6320 -35.6226 -35.6226 -35.6079 -35.6079 -35.5974 -35.5974 -35.5503 -35.5503 -35.5312 -35.5312 -35.5077 -35.5077 -35.4910 -35.4910 -21.5038 -21.5038 -21.5003 -21.5003 -11.5027 -11.5027 -11.0171 -11.0171 -10.8857 -10.8857 -10.8518 -10.8518 -10.5756 -10.5756 -10.4050 -10.4050 -10.3332 -10.3332 -10.0604 -10.0604 -9.9996 -9.9996 -9.8686 -9.8686 -9.7980 -9.7980 -9.6484 -9.6484 -5.1589 -5.1589 -5.1404 -5.1404 -4.9016 -4.9016 -4.8889 -4.8889 -4.8755 -4.8755 -4.8640 -4.8640 -0.2803 -0.2803 0.1039 0.1039 0.1998 0.1998 0.2622 0.2622 0.3718 0.3718 1.1926 1.1926 1.2875 1.2875 1.3505 1.3505 1.5205 1.5205 1.8004 1.8004 1.8586 1.8586 2.4521 2.4521 2.5101 2.5101 2.7663 2.7663 2.9405 2.9405 3.1159 3.1159 3.2039 3.2039 3.2845 3.2845 3.5765 3.5765 3.6702 3.6702 3.7612 3.7612 3.8438 3.8438 4.1995 4.1995 4.3154 4.3154 5.0924 5.0924 5.3287 5.3287 5.5083 5.5083 5.5681 5.5681 5.6165 5.6165 5.6948 5.6948 5.7406 5.7406 5.8289 5.8289 5.8566 5.8566 6.1190 6.1190 6.2478 6.2478 6.3139 6.3139 7.9441 7.9441 8.0574 8.0574 8.1920 8.1920 8.3279 8.3279 8.4867 8.4867 8.7644 8.7644 8.9291 8.9291 9.2044 9.2044 9.5658 9.5658 9.6333 9.6333 9.8752 9.8752 10.3189 10.3189 12.5235 12.5235 12.6872 12.6872 13.2272 13.2272 13.4132 13.4132 13.4533 13.4533 14.0705 14.0705 14.5663 14.5663 14.7458 14.7458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 11900 PWs) bands (ev): -79.3390 -79.3390 -79.3383 -79.3383 -79.3380 -79.3380 -79.3380 -79.3380 -47.7216 -47.7216 -47.7201 -47.7201 -47.7179 -47.7179 -47.7121 -47.7121 -35.6339 -35.6339 -35.6165 -35.6165 -35.6133 -35.6133 -35.5961 -35.5961 -35.5522 -35.5522 -35.5219 -35.5219 -35.5178 -35.5178 -35.4883 -35.4883 -21.5038 -21.5038 -21.5003 -21.5003 -11.5334 -11.5334 -10.9363 -10.9363 -10.9210 -10.9210 -10.8367 -10.8367 -10.4699 -10.4699 -10.3038 -10.3038 -10.2911 -10.2911 -10.2860 -10.2860 -10.2663 -10.2663 -9.7940 -9.7940 -9.7294 -9.7294 -9.5742 -9.5742 -5.1577 -5.1577 -5.1415 -5.1415 -4.9018 -4.9018 -4.8836 -4.8836 -4.8804 -4.8804 -4.8640 -4.8640 -0.3214 -0.3214 -0.2712 -0.2712 -0.2192 -0.2192 1.0137 1.0137 1.0933 1.0933 1.3608 1.3608 1.3734 1.3734 1.4103 1.4103 1.4690 1.4690 1.8148 1.8148 1.9221 1.9221 1.9657 1.9657 2.1820 2.1820 2.3526 2.3526 2.3943 2.3943 2.5148 2.5148 3.7492 3.7492 3.7877 3.7877 3.7920 3.7920 3.8182 3.8182 3.9128 3.9128 4.2052 4.2052 4.2381 4.2381 4.2816 4.2816 4.6476 4.6476 4.9858 4.9858 5.3130 5.3130 5.3579 5.3579 5.7050 5.7050 5.7531 5.7531 5.7918 5.7918 6.0514 6.0514 6.1511 6.1511 6.2123 6.2123 6.2192 6.2192 6.3708 6.3708 7.7741 7.7741 8.1973 8.1973 8.2160 8.2160 8.3288 8.3288 8.5082 8.5082 8.7621 8.7621 8.7835 8.7835 9.3017 9.3017 9.3364 9.3364 9.6203 9.6203 9.8073 9.8073 10.3757 10.3757 12.4535 12.4535 12.7331 12.7331 13.0622 13.0622 13.6340 13.6340 14.0539 14.0539 14.0904 14.0904 14.6399 14.6399 14.6410 14.6410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 11935 PWs) bands (ev): -79.3389 -79.3389 -79.3384 -79.3384 -79.3380 -79.3380 -79.3380 -79.3380 -47.7214 -47.7214 -47.7204 -47.7204 -47.7170 -47.7170 -47.7130 -47.7130 -35.6304 -35.6304 -35.6202 -35.6202 -35.6101 -35.6101 -35.5987 -35.5987 -35.5479 -35.5479 -35.5283 -35.5283 -35.5111 -35.5111 -35.4935 -35.4935 -21.5033 -21.5033 -21.5008 -21.5008 -11.4340 -11.4340 -11.0863 -11.0863 -10.8094 -10.8094 -10.7792 -10.7792 -10.4880 -10.4880 -10.4061 -10.4061 -10.3082 -10.3082 -10.2678 -10.2678 -10.0559 -10.0559 -9.8803 -9.8803 -9.8305 -9.8305 -9.6618 -9.6618 -5.1556 -5.1556 -5.1433 -5.1433 -4.8996 -4.8996 -4.8870 -4.8870 -4.8765 -4.8765 -4.8651 -4.8651 -0.2795 -0.2795 0.1238 0.1238 0.1974 0.1974 0.3609 0.3609 1.1877 1.1877 1.2724 1.2724 1.3356 1.3356 1.5046 1.5046 1.5537 1.5537 1.7806 1.7806 1.8715 1.8715 2.0459 2.0459 2.3625 2.3625 2.4603 2.4603 2.5804 2.5804 2.8364 2.8364 3.1313 3.1313 3.2662 3.2662 3.5132 3.5132 3.6579 3.6579 3.7615 3.7615 3.7939 3.7939 4.0421 4.0421 4.3040 4.3040 5.0237 5.0237 5.2733 5.2733 5.4166 5.4166 5.6724 5.6724 5.6935 5.6935 5.7810 5.7810 5.8065 5.8065 5.8997 5.8997 6.0855 6.0855 6.2144 6.2144 6.2554 6.2554 6.3867 6.3867 7.9981 7.9981 8.0976 8.0976 8.2359 8.2359 8.3522 8.3522 8.5687 8.5687 8.8250 8.8250 8.9987 8.9987 9.1824 9.1824 9.4048 9.4048 9.5803 9.5803 9.8763 9.8763 10.2580 10.2580 12.5840 12.5840 12.8921 12.8921 13.0606 13.0606 13.6171 13.6171 13.9469 13.9469 14.0801 14.0801 14.6078 14.6078 14.6257 14.6257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 11966 PWs) bands (ev): -79.3387 -79.3387 -79.3387 -79.3387 -79.3380 -79.3380 -79.3380 -79.3380 -47.7209 -47.7209 -47.7209 -47.7209 -47.7150 -47.7150 -47.7150 -47.7150 -35.6247 -35.6247 -35.6247 -35.6247 -35.6047 -35.6047 -35.6047 -35.6047 -35.5378 -35.5378 -35.5378 -35.5378 -35.5030 -35.5030 -35.5030 -35.5030 -21.5020 -21.5020 -21.5020 -21.5020 -11.2703 -11.2703 -11.2702 -11.2702 -10.6323 -10.6323 -10.6323 -10.6323 -10.4309 -10.4309 -10.4309 -10.4309 -10.3314 -10.3314 -10.3314 -10.3314 -10.1809 -10.1809 -10.1809 -10.1809 -9.6877 -9.6877 -9.6876 -9.6876 -5.1493 -5.1493 -5.1493 -5.1493 -4.8930 -4.8930 -4.8930 -4.8930 -4.8702 -4.8702 -4.8702 -4.8702 -0.2785 -0.2785 -0.2784 -0.2784 1.1420 1.1420 1.1420 1.1420 1.3365 1.3365 1.3366 1.3366 1.4887 1.4887 1.4887 1.4887 1.6277 1.6277 1.6277 1.6277 1.8839 1.8839 1.8839 1.8839 2.2210 2.2210 2.2210 2.2210 2.2380 2.2380 2.2380 2.2380 2.6275 2.6275 2.6275 2.6275 3.7142 3.7142 3.7142 3.7142 4.0070 4.0070 4.0070 4.0070 4.1719 4.1719 4.1719 4.1719 5.0078 5.0078 5.0078 5.0078 5.2544 5.2544 5.2544 5.2544 5.9310 5.9310 5.9311 5.9311 6.0352 6.0352 6.0352 6.0352 6.2318 6.2318 6.2318 6.2318 6.4465 6.4465 6.4465 6.4465 8.1563 8.1563 8.1563 8.1563 8.3415 8.3415 8.3415 8.3415 8.9175 8.9175 8.9175 8.9175 8.9684 8.9684 8.9684 8.9684 9.1679 9.1679 9.1679 9.1679 10.1201 10.1201 10.1201 10.1201 12.7040 12.7040 12.7040 12.7040 13.8708 13.8709 13.8709 13.8709 14.1736 14.1736 14.1736 14.1736 14.3319 14.3319 14.3319 14.3319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 11935 PWs) bands (ev): -79.3389 -79.3389 -79.3384 -79.3384 -79.3380 -79.3380 -79.3380 -79.3380 -47.7214 -47.7214 -47.7204 -47.7204 -47.7170 -47.7170 -47.7130 -47.7130 -35.6304 -35.6304 -35.6202 -35.6202 -35.6101 -35.6101 -35.5987 -35.5987 -35.5479 -35.5479 -35.5283 -35.5283 -35.5111 -35.5111 -35.4935 -35.4935 -21.5033 -21.5033 -21.5008 -21.5008 -11.4340 -11.4340 -11.0863 -11.0863 -10.8094 -10.8094 -10.7792 -10.7792 -10.4880 -10.4880 -10.4061 -10.4061 -10.3082 -10.3082 -10.2678 -10.2678 -10.0559 -10.0559 -9.8802 -9.8802 -9.8305 -9.8305 -9.6618 -9.6618 -5.1556 -5.1556 -5.1433 -5.1433 -4.8996 -4.8996 -4.8870 -4.8870 -4.8765 -4.8765 -4.8651 -4.8651 -0.2795 -0.2795 0.1239 0.1239 0.1975 0.1975 0.3610 0.3610 1.1877 1.1877 1.2724 1.2724 1.3356 1.3356 1.5046 1.5046 1.5537 1.5537 1.7806 1.7806 1.8715 1.8715 2.0459 2.0459 2.3625 2.3625 2.4603 2.4603 2.5804 2.5804 2.8364 2.8364 3.1313 3.1313 3.2662 3.2662 3.5132 3.5132 3.6579 3.6579 3.7615 3.7615 3.7939 3.7939 4.0421 4.0421 4.3040 4.3040 5.0237 5.0237 5.2733 5.2733 5.4166 5.4166 5.6724 5.6724 5.6935 5.6935 5.7810 5.7810 5.8065 5.8065 5.8997 5.8997 6.0855 6.0855 6.2144 6.2144 6.2554 6.2554 6.3867 6.3867 7.9981 7.9981 8.0976 8.0976 8.2359 8.2359 8.3522 8.3522 8.5687 8.5687 8.8250 8.8250 8.9987 8.9987 9.1824 9.1824 9.4048 9.4048 9.5803 9.5803 9.8763 9.8763 10.2580 10.2580 12.5840 12.5840 12.8921 12.8921 13.0606 13.0606 13.6171 13.6171 13.9469 13.9469 14.0801 14.0801 14.6078 14.6078 14.6257 14.6257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 11906 PWs) bands (ev): -79.3390 -79.3390 -79.3383 -79.3383 -79.3380 -79.3380 -79.3380 -79.3380 -47.7215 -47.7215 -47.7203 -47.7203 -47.7178 -47.7178 -47.7122 -47.7122 -35.6320 -35.6320 -35.6226 -35.6226 -35.6079 -35.6079 -35.5974 -35.5974 -35.5503 -35.5503 -35.5312 -35.5312 -35.5077 -35.5077 -35.4910 -35.4910 -21.5038 -21.5038 -21.5003 -21.5003 -11.5027 -11.5027 -11.0171 -11.0171 -10.8857 -10.8857 -10.8519 -10.8519 -10.5756 -10.5756 -10.4049 -10.4049 -10.3331 -10.3331 -10.0604 -10.0604 -9.9996 -9.9996 -9.8686 -9.8686 -9.7980 -9.7980 -9.6485 -9.6485 -5.1589 -5.1589 -5.1404 -5.1404 -4.9016 -4.9016 -4.8889 -4.8889 -4.8755 -4.8755 -4.8640 -4.8640 -0.2803 -0.2803 0.1039 0.1039 0.1998 0.1998 0.2622 0.2622 0.3718 0.3718 1.1926 1.1926 1.2875 1.2875 1.3506 1.3506 1.5205 1.5205 1.8004 1.8004 1.8586 1.8586 2.4521 2.4521 2.5101 2.5101 2.7663 2.7663 2.9405 2.9405 3.1159 3.1159 3.2039 3.2039 3.2845 3.2845 3.5765 3.5765 3.6702 3.6702 3.7612 3.7612 3.8438 3.8438 4.1995 4.1995 4.3154 4.3154 5.0924 5.0924 5.3286 5.3286 5.5082 5.5082 5.5681 5.5681 5.6165 5.6165 5.6948 5.6948 5.7406 5.7406 5.8289 5.8289 5.8566 5.8566 6.1190 6.1190 6.2478 6.2478 6.3139 6.3139 7.9441 7.9441 8.0574 8.0574 8.1920 8.1920 8.3279 8.3279 8.4867 8.4867 8.7644 8.7644 8.9291 8.9291 9.2044 9.2044 9.5658 9.5658 9.6333 9.6333 9.8752 9.8752 10.3189 10.3189 12.5235 12.5235 12.6872 12.6872 13.2272 13.2272 13.4132 13.4132 13.4533 13.4533 14.0705 14.0705 14.5663 14.5663 14.7457 14.7457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 11968 PWs) bands (ev): -79.3387 -79.3387 -79.3387 -79.3387 -79.3380 -79.3380 -79.3380 -79.3380 -47.7213 -47.7213 -47.7204 -47.7204 -47.7155 -47.7155 -47.7146 -47.7146 -35.6281 -35.6281 -35.6155 -35.6155 -35.6154 -35.6154 -35.6000 -35.6000 -35.5456 -35.5456 -35.5225 -35.5225 -35.5169 -35.5169 -35.4965 -35.4965 -21.5020 -21.5020 -21.5020 -21.5020 -11.2694 -11.2694 -11.2206 -11.2206 -10.7511 -10.7511 -10.7381 -10.7381 -10.4343 -10.4343 -10.3883 -10.3883 -10.3698 -10.3698 -10.2956 -10.2956 -10.0534 -10.0534 -9.8973 -9.8973 -9.8645 -9.8645 -9.7884 -9.7884 -5.1497 -5.1497 -5.1488 -5.1488 -4.8985 -4.8985 -4.8816 -4.8816 -4.8810 -4.8810 -4.8652 -4.8652 0.1009 0.1009 0.1350 0.1350 0.3036 0.3036 0.3128 0.3128 1.3410 1.3410 1.3516 1.3516 1.4631 1.4631 1.4690 1.4690 1.7347 1.7347 1.7495 1.7495 1.7778 1.7778 1.9572 1.9572 2.3718 2.3718 2.4378 2.4378 2.6004 2.6004 2.6330 2.6330 2.9411 2.9411 3.2745 3.2745 3.3967 3.3967 3.4376 3.4376 3.6649 3.6649 3.6695 3.6695 3.7111 3.7111 3.7911 3.7911 5.3980 5.3980 5.4580 5.4580 5.6439 5.6439 5.6598 5.6598 5.7246 5.7246 5.7430 5.7430 5.9435 5.9435 5.9638 5.9638 6.0934 6.0934 6.1058 6.1058 6.3630 6.3630 6.3888 6.3888 8.0140 8.0140 8.0412 8.0412 8.1782 8.1782 8.3059 8.3059 8.9269 8.9269 8.9409 8.9409 8.9886 8.9886 9.2193 9.2193 9.3601 9.3601 9.5256 9.5256 9.9991 9.9991 10.0302 10.0302 12.8188 12.8188 12.9441 12.9441 13.2541 13.2541 13.3423 13.3423 14.1951 14.1951 14.2280 14.2280 14.6568 14.6568 14.6825 14.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6560 ev ! total energy = -1305.64516598 Ry Harris-Foulkes estimate = -1305.64516598 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -797.77938166 Ry hartree contribution = 460.60121835 Ry xc contribution = -264.37515186 Ry ewald contribution = -704.09156518 Ry smearing contrib. (-TS) = -0.00028562 Ry convergence has been achieved in 15 iterations Writing output data file KxOsO3x2.save init_run : 4.82s CPU 4.94s WALL ( 1 calls) electrons : 242.35s CPU 244.25s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.42s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 213.30s CPU 214.95s WALL ( 15 calls) sum_band : 26.86s CPU 27.08s WALL ( 15 calls) v_of_rho : 0.25s CPU 0.24s WALL ( 16 calls) v_h : 0.04s CPU 0.03s WALL ( 16 calls) v_xc : 0.21s CPU 0.21s WALL ( 16 calls) newd : 1.72s CPU 1.77s WALL ( 16 calls) mix_rho : 0.12s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.22s WALL ( 403 calls) cegterg : 210.32s CPU 211.87s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.86s WALL ( 195 calls) addusdens : 1.04s CPU 1.06s WALL ( 15 calls) Called by *egterg: h_psi : 116.58s CPU 117.93s WALL ( 962 calls) s_psi : 9.27s CPU 9.30s WALL ( 962 calls) g_psi : 0.10s CPU 0.13s WALL ( 754 calls) cdiaghg : 67.06s CPU 67.28s WALL ( 949 calls) cegterg:over : 8.56s CPU 8.52s WALL ( 754 calls) cegterg:upda : 5.52s CPU 5.49s WALL ( 754 calls) cegterg:last : 2.12s CPU 2.12s WALL ( 195 calls) cdiaghg:chol : 2.78s CPU 2.82s WALL ( 949 calls) cdiaghg:inve : 2.33s CPU 2.28s WALL ( 949 calls) cdiaghg:para : 5.13s CPU 5.24s WALL ( 1898 calls) Called by h_psi: h_psi:vloc : 99.92s CPU 101.20s WALL ( 962 calls) h_psi:vnl : 16.44s CPU 16.49s WALL ( 962 calls) add_vuspsi : 7.80s CPU 7.86s WALL ( 962 calls) General routines calbec : 11.95s CPU 11.90s WALL ( 1157 calls) fft : 0.62s CPU 0.64s WALL ( 480 calls) ffts : 0.10s CPU 0.07s WALL ( 124 calls) fftw : 114.57s CPU 115.93s WALL ( 444276 calls) interpolate : 0.24s CPU 0.23s WALL ( 124 calls) Parallel routines fft_scatter : 82.25s CPU 83.70s WALL ( 444880 calls) PWSCF : 4m17.07s CPU 4m22.85s WALL This run was terminated on: 6:10:47 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=