Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31: 4 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 150 150 40 7314 7314 1023 Max 151 151 42 7317 7317 1024 Sum 5425 5425 1483 263347 263347 36853 bravais-lattice index = 14 lattice parameter (alat) = 15.6801 a.u. unit-cell volume = 2726.0278 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 296.00 number of Kohn-Sham states= 356 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.680086 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 2 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 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 Co 17.00 58.93320 Co( 1.00) Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 263347 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.19 Mb ( 1876, 356) NL pseudopotentials 11.68 Mb ( 938, 816) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7317) G-vector shells 0.01 Mb ( 1221) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 40.76 Mb ( 1876, 1424) Each subspace H/S matrix 1.93 Mb ( 356, 356) Each matrix 8.87 Mb ( 816, 2, 356) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 295.98884, renormalised to 296.00000 Starting wfc are 384 randomized atomic wfcs total cpu time spent up to now is 26.8 secs per-process dynamical memory: 4.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 141.5 secs total energy = -4029.96377180 Ry Harris-Foulkes estimate = -4047.49111809 Ry estimated scf accuracy < 20.46147272 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-03, avg # of iterations = 4.3 total cpu time spent up to now is 292.5 secs total energy = -4009.43232286 Ry Harris-Foulkes estimate = -4142.99267620 Ry estimated scf accuracy < 808.60506721 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-03, avg # of iterations = 5.8 total cpu time spent up to now is 464.9 secs total energy = -4042.71288173 Ry Harris-Foulkes estimate = -4053.29316740 Ry estimated scf accuracy < 56.66442230 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-03, avg # of iterations = 4.3 total cpu time spent up to now is 559.8 secs total energy = -4043.99541334 Ry Harris-Foulkes estimate = -4048.27047369 Ry estimated scf accuracy < 45.58328614 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-03, avg # of iterations = 1.1 total cpu time spent up to now is 625.7 secs total energy = -4044.50640052 Ry Harris-Foulkes estimate = -4046.14861116 Ry estimated scf accuracy < 16.60548662 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-03, avg # of iterations = 1.6 total cpu time spent up to now is 693.7 secs total energy = -4044.84121828 Ry Harris-Foulkes estimate = -4047.09125167 Ry estimated scf accuracy < 47.85023006 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-03, avg # of iterations = 2.0 total cpu time spent up to now is 763.5 secs total energy = -4045.94336756 Ry Harris-Foulkes estimate = -4048.16109394 Ry estimated scf accuracy < 61.67381292 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-03, avg # of iterations = 1.0 total cpu time spent up to now is 830.5 secs total energy = -4044.72400416 Ry Harris-Foulkes estimate = -4048.09963461 Ry estimated scf accuracy < 74.36961997 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-03, avg # of iterations = 1.0 total cpu time spent up to now is 896.3 secs total energy = -4045.37477857 Ry Harris-Foulkes estimate = -4045.62359243 Ry estimated scf accuracy < 6.98801117 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-03, avg # of iterations = 2.3 total cpu time spent up to now is 967.3 secs total energy = -4045.52571151 Ry Harris-Foulkes estimate = -4045.72800037 Ry estimated scf accuracy < 6.19770763 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-03, avg # of iterations = 1.1 total cpu time spent up to now is 1033.4 secs total energy = -4045.54045988 Ry Harris-Foulkes estimate = -4045.70368311 Ry estimated scf accuracy < 4.40122093 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-03, avg # of iterations = 1.0 total cpu time spent up to now is 1099.2 secs total energy = -4045.56585829 Ry Harris-Foulkes estimate = -4045.58579883 Ry estimated scf accuracy < 0.78298217 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 1.1 total cpu time spent up to now is 1165.9 secs total energy = -4045.57273835 Ry Harris-Foulkes estimate = -4045.57495324 Ry estimated scf accuracy < 0.01394870 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 5.8 total cpu time spent up to now is 1260.7 secs total energy = -4045.55864112 Ry Harris-Foulkes estimate = -4045.57894470 Ry estimated scf accuracy < 0.65222886 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 2.1 total cpu time spent up to now is 1331.9 secs total energy = -4045.57539781 Ry Harris-Foulkes estimate = -4045.58096771 Ry estimated scf accuracy < 0.51390712 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 1.1 total cpu time spent up to now is 1398.0 secs total energy = -4045.57516738 Ry Harris-Foulkes estimate = -4045.57710996 Ry estimated scf accuracy < 0.22308618 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1464.4 secs total energy = -4045.57469432 Ry Harris-Foulkes estimate = -4045.57610852 Ry estimated scf accuracy < 0.15348455 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1530.4 secs total energy = -4045.57451789 Ry Harris-Foulkes estimate = -4045.57531309 Ry estimated scf accuracy < 0.07813757 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1596.4 secs total energy = -4045.57452987 Ry Harris-Foulkes estimate = -4045.57503334 Ry estimated scf accuracy < 0.04930643 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1662.3 secs total energy = -4045.57444119 Ry Harris-Foulkes estimate = -4045.57475847 Ry estimated scf accuracy < 0.01272753 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1729.2 secs total energy = -4045.57389936 Ry Harris-Foulkes estimate = -4045.57537641 Ry estimated scf accuracy < 0.03345962 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 1.0 total cpu time spent up to now is 1794.9 secs total energy = -4045.57458296 Ry Harris-Foulkes estimate = -4045.57470502 Ry estimated scf accuracy < 0.00252673 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1860.7 secs total energy = -4045.57464306 Ry Harris-Foulkes estimate = -4045.57465553 Ry estimated scf accuracy < 0.00020878 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-08, avg # of iterations = 1.2 total cpu time spent up to now is 1927.0 secs total energy = -4045.57464678 Ry Harris-Foulkes estimate = -4045.57465443 Ry estimated scf accuracy < 0.00023705 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1992.8 secs total energy = -4045.57464976 Ry Harris-Foulkes estimate = -4045.57465233 Ry estimated scf accuracy < 0.00002875 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2059.4 secs total energy = -4045.57464942 Ry Harris-Foulkes estimate = -4045.57465193 Ry estimated scf accuracy < 0.00002690 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 1.2 total cpu time spent up to now is 2125.9 secs total energy = -4045.57464940 Ry Harris-Foulkes estimate = -4045.57465338 Ry estimated scf accuracy < 0.00006309 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2191.9 secs total energy = -4045.57465041 Ry Harris-Foulkes estimate = -4045.57465182 Ry estimated scf accuracy < 0.00005500 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2257.7 secs total energy = -4045.57465016 Ry Harris-Foulkes estimate = -4045.57465231 Ry estimated scf accuracy < 0.00012791 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2324.9 secs total energy = -4045.57465060 Ry Harris-Foulkes estimate = -4045.57465204 Ry estimated scf accuracy < 0.00004855 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2390.7 secs total energy = -4045.57465057 Ry Harris-Foulkes estimate = -4045.57465201 Ry estimated scf accuracy < 0.00003406 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 2456.7 secs total energy = -4045.57465126 Ry Harris-Foulkes estimate = -4045.57465133 Ry estimated scf accuracy < 0.00000159 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 1.8 total cpu time spent up to now is 2525.8 secs total energy = -4045.57465120 Ry Harris-Foulkes estimate = -4045.57465145 Ry estimated scf accuracy < 0.00000462 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-10, avg # of iterations = 1.8 total cpu time spent up to now is 2594.6 secs total energy = -4045.57465132 Ry Harris-Foulkes estimate = -4045.57465135 Ry estimated scf accuracy < 0.00000024 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2661.3 secs total energy = -4045.57465134 Ry Harris-Foulkes estimate = -4045.57465134 Ry estimated scf accuracy < 0.00000013 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 1.2 total cpu time spent up to now is 2727.9 secs total energy = -4045.57465134 Ry Harris-Foulkes estimate = -4045.57465135 Ry estimated scf accuracy < 0.00000022 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2793.8 secs total energy = -4045.57465135 Ry Harris-Foulkes estimate = -4045.57465135 Ry estimated scf accuracy < 0.00000012 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2859.6 secs total energy = -4045.57465135 Ry Harris-Foulkes estimate = -4045.57465135 Ry estimated scf accuracy < 0.00000003 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-12, avg # of iterations = 1.1 total cpu time spent up to now is 2926.8 secs total energy = -4045.57465134 Ry Harris-Foulkes estimate = -4045.57465136 Ry estimated scf accuracy < 0.00000131 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2992.8 secs total energy = -4045.57465136 Ry Harris-Foulkes estimate = -4045.57465135 Ry estimated scf accuracy < 0.00000003 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3062.7 secs total energy = -4045.57465136 Ry Harris-Foulkes estimate = -4045.57465136 Ry estimated scf accuracy < 0.00000005 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-12, avg # of iterations = 1.8 total cpu time spent up to now is 3131.3 secs total energy = -4045.57465136 Ry Harris-Foulkes estimate = -4045.57465136 Ry estimated scf accuracy < 0.00000001 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3201.5 secs total energy = -4045.57465136 Ry Harris-Foulkes estimate = -4045.57465136 Ry estimated scf accuracy < 0.00000006 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-12, avg # of iterations = 2.0 total cpu time spent up to now is 3279.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33079 PWs) bands (ev): -79.2871 -79.2871 -79.2845 -79.2845 -79.2845 -79.2845 -79.2845 -79.2845 -79.2816 -79.2816 -79.2816 -79.2816 -79.2816 -79.2816 -79.2788 -79.2788 -66.3188 -66.3188 -65.9195 -65.9195 -65.9195 -65.9195 -65.9195 -65.9195 -65.9195 -65.9195 -65.9195 -65.9195 -65.9162 -65.9162 -65.6396 -65.6396 -44.9814 -44.9814 -44.9773 -44.9773 -44.9773 -44.9773 -44.9770 -44.9770 -44.9714 -44.9714 -44.9714 -44.9714 -44.9714 -44.9714 -44.9664 -44.9664 -43.2567 -43.2567 -43.2526 -43.2526 -43.2526 -43.2526 -43.2505 -43.2505 -43.2505 -43.2505 -43.2488 -43.2488 -43.2451 -43.2451 -43.2451 -43.2451 -43.2386 -43.2386 -43.2355 -43.2355 -43.2355 -43.2355 -43.2316 -43.2316 -43.2316 -43.2316 -43.2316 -43.2316 -43.2280 -43.2280 -43.2280 -43.2280 -36.0917 -36.0917 -35.7121 -35.7121 -35.7121 -35.7121 -35.7115 -35.7115 -35.7114 -35.7114 -35.7113 -35.7113 -35.7113 -35.7113 -35.4242 -35.4242 -34.8884 -34.8884 -34.8884 -34.8884 -34.5816 -34.5816 -34.5807 -34.5807 -34.5802 -34.5802 -34.5802 -34.5802 -34.5798 -34.5798 -34.5798 -34.5798 -34.3995 -34.3995 -34.3990 -34.3990 -34.3989 -34.3989 -34.3989 -34.3989 -34.3987 -34.3987 -34.3987 -34.3987 -34.2226 -34.2226 -34.2226 -34.2226 0.8986 0.8986 2.5840 2.5840 2.5840 2.5840 2.5841 2.5841 2.7255 2.7255 2.9379 2.9379 2.9379 2.9379 3.0211 3.0211 6.3454 6.3454 6.3898 6.3898 6.3898 6.3898 6.3967 6.3967 7.0569 7.0569 7.0598 7.0598 7.0598 7.0598 8.7987 8.7987 8.7987 8.7987 8.9324 8.9324 9.0499 9.0499 9.0499 9.0499 9.0614 9.0614 9.1725 9.1725 9.1725 9.1725 9.3250 9.3250 9.3876 9.3876 9.4821 9.4821 9.4821 9.4821 9.4986 9.4986 9.4986 9.4986 9.6798 9.6798 9.7286 9.7286 9.7286 9.7286 9.8245 9.8245 9.8733 9.8733 9.8733 9.8733 10.1428 10.1428 10.1428 10.1428 10.1860 10.1860 10.3785 10.3785 10.3785 10.3785 10.4007 10.4007 10.4007 10.4007 10.4138 10.4138 10.4171 10.4171 10.4340 10.4340 10.4340 10.4340 10.4605 10.4605 10.7147 10.7147 10.7147 10.7147 10.7258 10.7258 10.8620 10.8620 10.8620 10.8620 11.0258 11.0258 11.0258 11.0258 11.0580 11.0580 11.1921 11.1921 11.2061 11.2061 11.2061 11.2061 11.2625 11.2625 11.2625 11.2625 11.4861 11.4861 11.5589 11.5589 11.5589 11.5589 11.6359 11.6359 11.6830 11.6830 11.6830 11.6830 11.7351 11.7351 11.7352 11.7352 11.7709 11.7709 11.8997 11.8997 11.8997 11.8997 11.9856 11.9856 12.1790 12.1790 12.2065 12.2065 12.2065 12.2065 12.3409 12.3409 12.3409 12.3409 12.3938 12.3938 12.4055 12.4055 12.4055 12.4055 12.4236 12.4236 12.4966 12.4966 12.4966 12.4966 12.5316 12.5316 12.5316 12.5316 12.5326 12.5326 12.5367 12.5367 12.6680 12.6680 12.6684 12.6684 12.6684 12.6684 12.7057 12.7057 12.7057 12.7057 12.7797 12.7797 12.7797 12.7797 12.8255 12.8255 12.8794 12.8794 12.8794 12.8794 12.8835 12.8835 12.9777 12.9777 12.9777 12.9777 12.9795 12.9795 14.2288 14.2288 14.4346 14.4346 14.4346 14.4346 14.7488 14.7488 14.7565 14.7565 14.7565 14.7565 15.5080 15.5080 15.5439 15.5439 15.6582 15.6582 15.6582 15.6582 15.6642 15.6642 15.6851 15.6851 15.8240 15.8240 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9473 0.9473 0.9473 0.9473 0.5796 0.5796 0.5796 0.5796 0.5617 0.5617 0.4870 0.4870 0.0001 0.0001 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32961 PWs) bands (ev): -79.2857 -79.2857 -79.2837 -79.2837 -79.2835 -79.2835 -79.2835 -79.2835 -79.2816 -79.2816 -79.2816 -79.2816 -79.2816 -79.2816 -79.2797 -79.2797 -66.3171 -66.3171 -65.9180 -65.9180 -65.9180 -65.9180 -65.9173 -65.9173 -65.9171 -65.9171 -65.9165 -65.9165 -65.9165 -65.9165 -65.6379 -65.6379 -44.9818 -44.9818 -44.9773 -44.9773 -44.9773 -44.9773 -44.9768 -44.9768 -44.9714 -44.9714 -44.9712 -44.9712 -44.9711 -44.9711 -44.9659 -44.9659 -43.2567 -43.2567 -43.2525 -43.2525 -43.2523 -43.2523 -43.2510 -43.2510 -43.2507 -43.2507 -43.2485 -43.2485 -43.2452 -43.2452 -43.2450 -43.2450 -43.2383 -43.2383 -43.2353 -43.2353 -43.2353 -43.2353 -43.2317 -43.2317 -43.2314 -43.2314 -43.2312 -43.2312 -43.2279 -43.2279 -43.2279 -43.2279 -36.0917 -36.0917 -35.7120 -35.7120 -35.7120 -35.7120 -35.7115 -35.7115 -35.7114 -35.7114 -35.7113 -35.7113 -35.7113 -35.7113 -35.4242 -35.4242 -34.8884 -34.8884 -34.8884 -34.8884 -34.5813 -34.5813 -34.5807 -34.5807 -34.5802 -34.5802 -34.5801 -34.5801 -34.5799 -34.5799 -34.5798 -34.5798 -34.3994 -34.3994 -34.3990 -34.3990 -34.3989 -34.3989 -34.3988 -34.3988 -34.3987 -34.3987 -34.3986 -34.3986 -34.2226 -34.2226 -34.2225 -34.2225 1.0716 1.0716 2.2347 2.2347 2.6058 2.6058 2.6066 2.6066 2.7237 2.7237 2.8725 2.8725 2.8733 2.8733 2.9537 2.9537 6.5907 6.5907 6.6240 6.6240 6.6300 6.6300 6.9781 6.9781 7.1627 7.1627 7.1814 7.1814 7.1832 7.1832 8.7235 8.7235 8.7267 8.7267 8.7499 8.7499 8.8822 8.8822 8.9074 8.9074 9.0127 9.0127 9.0419 9.0419 9.1308 9.1308 9.1681 9.1681 9.1940 9.1940 9.2630 9.2630 9.2889 9.2889 9.4216 9.4216 9.4767 9.4767 9.6548 9.6548 9.6570 9.6570 9.6838 9.6838 9.8029 9.8029 9.8421 9.8421 9.9022 9.9022 10.0262 10.0262 10.0303 10.0303 10.1802 10.1802 10.2589 10.2589 10.2650 10.2650 10.3607 10.3607 10.4385 10.4385 10.4559 10.4559 10.4867 10.4867 10.4924 10.4924 10.5636 10.5636 10.5790 10.5790 10.6822 10.6822 10.6865 10.6865 10.7554 10.7554 10.8855 10.8855 10.9228 10.9228 11.0160 11.0160 11.0586 11.0586 11.0903 11.0903 11.0933 11.0933 11.1843 11.1843 11.2039 11.2039 11.2568 11.2568 11.2732 11.2732 11.4044 11.4044 11.4194 11.4194 11.4321 11.4321 11.5116 11.5116 11.6279 11.6279 11.6392 11.6392 11.6664 11.6664 11.8515 11.8515 11.8634 11.8634 12.0892 12.0892 12.0991 12.0991 12.1963 12.1963 12.2312 12.2312 12.3220 12.3220 12.3285 12.3285 12.3622 12.3622 12.3660 12.3660 12.4203 12.4203 12.4228 12.4228 12.4607 12.4607 12.4952 12.4952 12.5012 12.5012 12.5254 12.5254 12.5368 12.5368 12.5529 12.5529 12.5609 12.5609 12.5636 12.5636 12.5983 12.5983 12.6266 12.6266 12.6310 12.6310 12.6964 12.6964 12.7000 12.7000 12.7961 12.7961 12.7983 12.7983 12.8718 12.8718 12.9080 12.9080 12.9146 12.9146 12.9382 12.9382 13.0584 13.0584 13.0613 13.0613 13.1300 13.1300 13.8612 13.8612 14.1601 14.1601 14.1817 14.1817 14.3755 14.3755 14.5282 14.5282 14.5522 14.5522 14.7868 14.7868 14.9286 14.9286 15.1558 15.1558 15.2077 15.2077 15.2328 15.2328 15.3542 15.3542 15.9072 15.9072 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9960 0.9960 0.9525 0.9525 0.9277 0.9277 0.6850 0.6850 0.4845 0.4845 0.2232 0.2232 0.1375 0.1375 0.1156 0.1156 0.0102 0.0102 0.0013 0.0013 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32880 PWs) bands (ev): -79.2850 -79.2850 -79.2834 -79.2834 -79.2832 -79.2832 -79.2832 -79.2832 -79.2815 -79.2815 -79.2815 -79.2815 -79.2815 -79.2815 -79.2793 -79.2793 -66.3159 -66.3159 -65.9164 -65.9164 -65.9163 -65.9163 -65.9163 -65.9163 -65.9163 -65.9163 -65.9156 -65.9156 -65.9156 -65.9156 -65.6368 -65.6368 -44.9819 -44.9819 -44.9772 -44.9772 -44.9772 -44.9772 -44.9765 -44.9765 -44.9714 -44.9714 -44.9712 -44.9712 -44.9710 -44.9710 -44.9657 -44.9657 -43.2566 -43.2566 -43.2524 -43.2524 -43.2519 -43.2519 -43.2512 -43.2512 -43.2507 -43.2507 -43.2484 -43.2484 -43.2455 -43.2455 -43.2450 -43.2450 -43.2380 -43.2380 -43.2353 -43.2353 -43.2351 -43.2351 -43.2317 -43.2317 -43.2311 -43.2311 -43.2310 -43.2310 -43.2280 -43.2280 -43.2279 -43.2279 -36.0917 -36.0917 -35.7119 -35.7119 -35.7119 -35.7119 -35.7116 -35.7116 -35.7114 -35.7114 -35.7114 -35.7114 -35.7113 -35.7113 -35.4241 -35.4241 -34.8883 -34.8883 -34.8883 -34.8883 -34.5809 -34.5809 -34.5809 -34.5809 -34.5801 -34.5801 -34.5801 -34.5801 -34.5800 -34.5800 -34.5799 -34.5799 -34.3991 -34.3991 -34.3991 -34.3991 -34.3988 -34.3988 -34.3987 -34.3987 -34.3987 -34.3987 -34.3987 -34.3987 -34.2225 -34.2225 -34.2225 -34.2225 1.4786 1.4786 1.6620 1.6620 2.6484 2.6484 2.6513 2.6513 2.7852 2.7852 2.7874 2.7874 2.7891 2.7891 2.8452 2.8452 7.0111 7.0111 7.0232 7.0232 7.0467 7.0467 7.1500 7.1500 7.2101 7.2101 7.2311 7.2311 8.0755 8.0755 8.2369 8.2369 8.4181 8.4181 8.4342 8.4342 8.5418 8.5418 8.6258 8.6258 8.6489 8.6489 8.7215 8.7215 9.1343 9.1343 9.1466 9.1466 9.2131 9.2131 9.2430 9.2430 9.2660 9.2660 9.4087 9.4087 9.4680 9.4680 9.5617 9.5617 9.5930 9.5930 9.7934 9.7934 9.7983 9.7983 9.8328 9.8328 9.9215 9.9215 9.9706 9.9706 10.0010 10.0010 10.1622 10.1622 10.1863 10.1863 10.3030 10.3030 10.3533 10.3533 10.3837 10.3837 10.4476 10.4476 10.5765 10.5765 10.5856 10.5856 10.5996 10.5996 10.6168 10.6168 10.6392 10.6392 10.6754 10.6754 10.7663 10.7663 10.8008 10.8008 10.8126 10.8126 10.8963 10.8963 11.0252 11.0252 11.1544 11.1544 11.1590 11.1590 11.2025 11.2025 11.2154 11.2154 11.2172 11.2172 11.2285 11.2285 11.2389 11.2389 11.3776 11.3776 11.4079 11.4079 11.4162 11.4162 11.6028 11.6028 11.6645 11.6645 11.6904 11.6904 11.9595 11.9595 11.9666 11.9666 12.1886 12.1886 12.2193 12.2193 12.2706 12.2706 12.3065 12.3065 12.3619 12.3619 12.3803 12.3803 12.3921 12.3921 12.4122 12.4122 12.4277 12.4277 12.4500 12.4500 12.4600 12.4600 12.4679 12.4679 12.4815 12.4815 12.5031 12.5031 12.5559 12.5559 12.5564 12.5564 12.5608 12.5608 12.6085 12.6085 12.6096 12.6096 12.6383 12.6383 12.7103 12.7103 12.7509 12.7509 12.7625 12.7625 12.7943 12.7943 12.7955 12.7955 12.9852 12.9852 13.0622 13.0622 13.0688 13.0688 13.1882 13.1882 13.4558 13.4558 13.4568 13.4568 13.4664 13.4664 13.4705 13.4705 13.5641 13.5641 13.5859 13.5859 13.7277 13.7277 13.7295 13.7295 13.8748 13.8748 14.0137 14.0137 14.8707 14.8707 15.1243 15.1243 15.1252 15.1252 15.3651 15.3651 15.8962 15.8962 16.0179 16.0179 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9982 0.9982 0.9962 0.9962 0.9933 0.9933 0.9821 0.9821 0.9182 0.9182 0.1873 0.1873 0.1821 0.1821 0.1389 0.1389 0.0048 0.0048 0.0045 0.0045 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32961 PWs) bands (ev): -79.2857 -79.2857 -79.2837 -79.2837 -79.2835 -79.2835 -79.2835 -79.2835 -79.2816 -79.2816 -79.2816 -79.2816 -79.2816 -79.2816 -79.2797 -79.2797 -66.3171 -66.3171 -65.9180 -65.9180 -65.9180 -65.9180 -65.9173 -65.9173 -65.9171 -65.9171 -65.9165 -65.9165 -65.9165 -65.9165 -65.6379 -65.6379 -44.9818 -44.9818 -44.9773 -44.9773 -44.9773 -44.9773 -44.9768 -44.9768 -44.9714 -44.9714 -44.9712 -44.9712 -44.9711 -44.9711 -44.9659 -44.9659 -43.2567 -43.2567 -43.2525 -43.2525 -43.2523 -43.2523 -43.2510 -43.2510 -43.2507 -43.2507 -43.2485 -43.2485 -43.2452 -43.2452 -43.2450 -43.2450 -43.2383 -43.2383 -43.2353 -43.2353 -43.2353 -43.2353 -43.2317 -43.2317 -43.2314 -43.2314 -43.2312 -43.2312 -43.2279 -43.2279 -43.2279 -43.2279 -36.0917 -36.0917 -35.7120 -35.7120 -35.7120 -35.7120 -35.7115 -35.7115 -35.7114 -35.7114 -35.7113 -35.7113 -35.7113 -35.7113 -35.4242 -35.4242 -34.8884 -34.8884 -34.8884 -34.8884 -34.5813 -34.5813 -34.5807 -34.5807 -34.5802 -34.5802 -34.5801 -34.5801 -34.5799 -34.5799 -34.5798 -34.5798 -34.3994 -34.3994 -34.3990 -34.3990 -34.3989 -34.3989 -34.3988 -34.3988 -34.3987 -34.3987 -34.3986 -34.3986 -34.2226 -34.2226 -34.2225 -34.2225 1.0716 1.0716 2.2347 2.2347 2.6058 2.6058 2.6066 2.6066 2.7237 2.7237 2.8725 2.8725 2.8733 2.8733 2.9537 2.9537 6.5907 6.5907 6.6240 6.6240 6.6300 6.6300 6.9781 6.9781 7.1627 7.1627 7.1814 7.1814 7.1832 7.1832 8.7235 8.7235 8.7267 8.7267 8.7499 8.7499 8.8822 8.8822 8.9074 8.9074 9.0127 9.0127 9.0419 9.0419 9.1308 9.1308 9.1681 9.1681 9.1940 9.1940 9.2630 9.2630 9.2889 9.2889 9.4216 9.4216 9.4767 9.4767 9.6548 9.6548 9.6570 9.6570 9.6838 9.6838 9.8029 9.8029 9.8421 9.8421 9.9022 9.9022 10.0262 10.0262 10.0303 10.0303 10.1802 10.1802 10.2589 10.2589 10.2650 10.2650 10.3607 10.3607 10.4385 10.4385 10.4559 10.4559 10.4867 10.4867 10.4924 10.4924 10.5636 10.5636 10.5790 10.5790 10.6822 10.6822 10.6865 10.6865 10.7554 10.7554 10.8855 10.8855 10.9228 10.9228 11.0160 11.0160 11.0586 11.0586 11.0903 11.0903 11.0933 11.0933 11.1843 11.1843 11.2039 11.2039 11.2568 11.2568 11.2732 11.2732 11.4044 11.4044 11.4194 11.4194 11.4321 11.4321 11.5116 11.5116 11.6279 11.6279 11.6392 11.6392 11.6664 11.6664 11.8515 11.8515 11.8634 11.8634 12.0892 12.0892 12.0991 12.0991 12.1963 12.1963 12.2312 12.2312 12.3220 12.3220 12.3285 12.3285 12.3622 12.3622 12.3660 12.3660 12.4203 12.4203 12.4228 12.4228 12.4607 12.4607 12.4952 12.4952 12.5012 12.5012 12.5254 12.5254 12.5368 12.5368 12.5529 12.5529 12.5609 12.5609 12.5636 12.5636 12.5983 12.5983 12.6266 12.6266 12.6310 12.6310 12.6964 12.6964 12.7000 12.7000 12.7961 12.7961 12.7983 12.7983 12.8718 12.8718 12.9080 12.9080 12.9146 12.9146 12.9382 12.9382 13.0584 13.0584 13.0613 13.0613 13.1300 13.1300 13.8612 13.8612 14.1601 14.1601 14.1817 14.1817 14.3755 14.3755 14.5282 14.5282 14.5522 14.5522 14.7868 14.7868 14.9286 14.9286 15.1558 15.1558 15.2077 15.2077 15.2328 15.2328 15.3542 15.3542 15.9076 15.9081 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9960 0.9960 0.9525 0.9525 0.9277 0.9277 0.6850 0.6850 0.4845 0.4845 0.2232 0.2232 0.1375 0.1375 0.1156 0.1156 0.0102 0.0102 0.0013 0.0013 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32968 PWs) bands (ev): -79.2854 -79.2854 -79.2836 -79.2836 -79.2836 -79.2836 -79.2835 -79.2835 -79.2817 -79.2817 -79.2817 -79.2817 -79.2816 -79.2816 -79.2799 -79.2799 -66.3172 -66.3172 -65.9185 -65.9185 -65.9177 -65.9177 -65.9177 -65.9177 -65.9177 -65.9177 -65.9170 -65.9170 -65.9155 -65.9155 -65.6380 -65.6380 -44.9819 -44.9819 -44.9773 -44.9773 -44.9772 -44.9772 -44.9767 -44.9767 -44.9714 -44.9714 -44.9713 -44.9713 -44.9711 -44.9711 -44.9658 -44.9658 -43.2567 -43.2567 -43.2524 -43.2524 -43.2523 -43.2523 -43.2510 -43.2510 -43.2509 -43.2509 -43.2485 -43.2485 -43.2453 -43.2453 -43.2451 -43.2451 -43.2383 -43.2383 -43.2353 -43.2353 -43.2353 -43.2353 -43.2317 -43.2317 -43.2312 -43.2312 -43.2311 -43.2311 -43.2280 -43.2280 -43.2279 -43.2279 -36.0917 -36.0917 -35.7120 -35.7120 -35.7120 -35.7120 -35.7115 -35.7115 -35.7115 -35.7115 -35.7114 -35.7114 -35.7113 -35.7113 -35.4242 -35.4242 -34.8884 -34.8884 -34.8884 -34.8884 -34.5813 -34.5813 -34.5807 -34.5807 -34.5803 -34.5803 -34.5801 -34.5801 -34.5800 -34.5800 -34.5798 -34.5798 -34.3994 -34.3994 -34.3990 -34.3990 -34.3989 -34.3989 -34.3988 -34.3988 -34.3987 -34.3987 -34.3986 -34.3986 -34.2226 -34.2226 -34.2225 -34.2225 1.1282 1.1282 2.4325 2.4325 2.4906 2.4906 2.4907 2.4907 2.6264 2.6264 2.6270 2.6270 2.9856 2.9856 3.0473 3.0473 6.7680 6.7680 6.8085 6.8085 6.8109 6.8109 6.8193 6.8193 7.2524 7.2524 7.2619 7.2619 7.2640 7.2640 8.6363 8.6363 8.6902 8.6902 8.7449 8.7449 8.8291 8.8291 8.8963 8.8963 8.9481 8.9481 8.9552 8.9552 8.9974 8.9974 9.1559 9.1559 9.1690 9.1690 9.2002 9.2002 9.2579 9.2579 9.2670 9.2670 9.5048 9.5048 9.6066 9.6066 9.7486 9.7486 9.7622 9.7622 9.7902 9.7902 9.8329 9.8329 9.8750 9.8750 9.9721 9.9721 10.1463 10.1463 10.2170 10.2170 10.2577 10.2577 10.2577 10.2577 10.3020 10.3020 10.4634 10.4634 10.4674 10.4674 10.4708 10.4708 10.5188 10.5188 10.5337 10.5337 10.5937 10.5937 10.6323 10.6323 10.6849 10.6849 10.7592 10.7592 10.9055 10.9055 10.9120 10.9120 11.0040 11.0040 11.0389 11.0389 11.1247 11.1247 11.1435 11.1435 11.1436 11.1436 11.1569 11.1569 11.2053 11.2053 11.2454 11.2454 11.3677 11.3677 11.4501 11.4501 11.4602 11.4602 11.4910 11.4910 11.5580 11.5580 11.5964 11.5964 11.7630 11.7630 11.7733 11.7733 11.9012 11.9012 12.0570 12.0570 12.1451 12.1451 12.2239 12.2239 12.2550 12.2550 12.2905 12.2905 12.3055 12.3055 12.3851 12.3851 12.3851 12.3851 12.4090 12.4090 12.4255 12.4255 12.4358 12.4358 12.4413 12.4413 12.4743 12.4743 12.5132 12.5132 12.5446 12.5446 12.5462 12.5462 12.5581 12.5581 12.6015 12.6015 12.6075 12.6075 12.6227 12.6227 12.6271 12.6271 12.6432 12.6432 12.7044 12.7044 12.7749 12.7749 12.7770 12.7770 12.8477 12.8477 12.8580 12.8580 12.9131 12.9131 13.0317 13.0317 13.0648 13.0648 13.2282 13.2282 13.2596 13.2596 13.6673 13.6673 14.0353 14.0353 14.1315 14.1315 14.1520 14.1520 14.2927 14.2927 14.7164 14.7164 14.8113 14.8113 14.9381 14.9381 15.2134 15.2134 15.2206 15.2206 15.2437 15.2437 15.2500 15.2500 15.9854 15.9854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9994 0.9994 0.9990 0.9990 0.9894 0.9894 0.8418 0.8418 0.3461 0.3461 0.3207 0.3207 0.1643 0.1643 0.0080 0.0080 0.0052 0.0052 0.0017 0.0017 0.0012 0.0012 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32935 PWs) bands (ev): -79.2853 -79.2853 -79.2835 -79.2835 -79.2835 -79.2835 -79.2834 -79.2834 -79.2817 -79.2817 -79.2816 -79.2816 -79.2816 -79.2816 -79.2797 -79.2797 -66.3168 -66.3168 -65.9176 -65.9176 -65.9174 -65.9174 -65.9174 -65.9174 -65.9169 -65.9169 -65.9167 -65.9167 -65.9157 -65.9157 -65.6376 -65.6376 -44.9820 -44.9820 -44.9772 -44.9772 -44.9771 -44.9771 -44.9765 -44.9765 -44.9715 -44.9715 -44.9713 -44.9713 -44.9711 -44.9711 -44.9658 -44.9658 -43.2566 -43.2566 -43.2523 -43.2523 -43.2520 -43.2520 -43.2512 -43.2512 -43.2510 -43.2510 -43.2484 -43.2484 -43.2455 -43.2455 -43.2453 -43.2453 -43.2380 -43.2380 -43.2353 -43.2353 -43.2352 -43.2352 -43.2318 -43.2318 -43.2311 -43.2311 -43.2310 -43.2310 -43.2281 -43.2281 -43.2280 -43.2280 -36.0917 -36.0917 -35.7119 -35.7119 -35.7118 -35.7118 -35.7116 -35.7116 -35.7115 -35.7115 -35.7114 -35.7114 -35.7113 -35.7113 -35.4242 -35.4242 -34.8884 -34.8884 -34.8883 -34.8883 -34.5810 -34.5810 -34.5807 -34.5807 -34.5803 -34.5803 -34.5802 -34.5802 -34.5800 -34.5800 -34.5799 -34.5799 -34.3992 -34.3992 -34.3991 -34.3991 -34.3988 -34.3988 -34.3988 -34.3988 -34.3988 -34.3988 -34.3987 -34.3987 -34.2225 -34.2225 -34.2225 -34.2225 1.4956 1.4956 1.9209 1.9209 2.2510 2.2510 2.4916 2.4916 2.5791 2.5791 2.8518 2.8518 2.9478 2.9478 3.0081 3.0081 7.0514 7.0514 7.1826 7.1826 7.2100 7.2100 7.3697 7.3697 7.3836 7.3836 7.4755 7.4755 7.7392 7.7392 8.1617 8.1617 8.1993 8.1993 8.2397 8.2397 8.4312 8.4312 8.7394 8.7394 8.7467 8.7467 8.9993 8.9993 9.1075 9.1075 9.1480 9.1480 9.1673 9.1673 9.1825 9.1825 9.2528 9.2528 9.2769 9.2769 9.3612 9.3612 9.4526 9.4526 9.5421 9.5421 9.7466 9.7466 9.8109 9.8109 9.8756 9.8756 9.9476 9.9476 10.0088 10.0088 10.1085 10.1085 10.1244 10.1244 10.1579 10.1579 10.2575 10.2575 10.3512 10.3512 10.4550 10.4550 10.4669 10.4669 10.5341 10.5341 10.5574 10.5574 10.5679 10.5679 10.6043 10.6043 10.6371 10.6371 10.6905 10.6905 10.7589 10.7589 10.7878 10.7878 10.8161 10.8161 10.8998 10.8998 11.0319 11.0319 11.0552 11.0552 11.0765 11.0765 11.1680 11.1680 11.1950 11.1950 11.2392 11.2392 11.2641 11.2641 11.2984 11.2984 11.3622 11.3622 11.3710 11.3710 11.3900 11.3900 11.5138 11.5138 11.6053 11.6053 11.7603 11.7603 11.9328 11.9328 11.9669 11.9669 12.1915 12.1915 12.2025 12.2025 12.2458 12.2458 12.3032 12.3032 12.3120 12.3120 12.3166 12.3166 12.3599 12.3599 12.3991 12.3991 12.4184 12.4184 12.4367 12.4367 12.4434 12.4434 12.4980 12.4980 12.5087 12.5087 12.5136 12.5136 12.5311 12.5311 12.5349 12.5349 12.5487 12.5487 12.5734 12.5734 12.6101 12.6101 12.6479 12.6479 12.6757 12.6757 12.6869 12.6869 12.7584 12.7584 12.8447 12.8447 12.8535 12.8535 12.9196 12.9196 13.0013 13.0013 13.0086 13.0086 13.0755 13.0755 13.1455 13.1455 13.4401 13.4401 13.4906 13.4906 13.5405 13.5405 13.6284 13.6284 13.8138 13.8138 13.8757 13.8757 14.0080 14.0080 14.1481 14.1481 14.1900 14.1900 14.2188 14.2188 14.5597 14.5597 14.7438 14.7438 15.4630 15.4630 15.9233 15.9233 16.1955 16.1955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.9989 0.9989 0.9421 0.9421 0.8810 0.8810 0.8381 0.8381 0.5878 0.5878 0.5204 0.5204 0.2823 0.2823 0.0599 0.0599 0.0043 0.0043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32898 PWs) bands (ev): -79.2852 -79.2852 -79.2836 -79.2836 -79.2833 -79.2833 -79.2833 -79.2833 -79.2816 -79.2816 -79.2815 -79.2815 -79.2814 -79.2814 -79.2794 -79.2794 -66.3162 -66.3162 -65.9174 -65.9174 -65.9174 -65.9174 -65.9171 -65.9171 -65.9168 -65.9168 -65.9162 -65.9162 -65.9133 -65.9133 -65.6370 -65.6370 -44.9819 -44.9819 -44.9772 -44.9772 -44.9771 -44.9771 -44.9765 -44.9765 -44.9714 -44.9714 -44.9713 -44.9713 -44.9710 -44.9710 -44.9657 -44.9657 -43.2566 -43.2566 -43.2523 -43.2523 -43.2520 -43.2520 -43.2511 -43.2511 -43.2508 -43.2508 -43.2484 -43.2484 -43.2454 -43.2454 -43.2452 -43.2452 -43.2381 -43.2381 -43.2353 -43.2353 -43.2351 -43.2351 -43.2317 -43.2317 -43.2311 -43.2311 -43.2310 -43.2310 -43.2280 -43.2280 -43.2279 -43.2279 -36.0917 -36.0917 -35.7119 -35.7119 -35.7119 -35.7119 -35.7116 -35.7116 -35.7114 -35.7114 -35.7114 -35.7114 -35.7113 -35.7113 -35.4241 -35.4241 -34.8883 -34.8883 -34.8883 -34.8883 -34.5811 -34.5811 -34.5807 -34.5807 -34.5803 -34.5803 -34.5800 -34.5800 -34.5800 -34.5800 -34.5799 -34.5799 -34.3992 -34.3992 -34.3990 -34.3990 -34.3988 -34.3988 -34.3988 -34.3988 -34.3987 -34.3987 -34.3987 -34.3987 -34.2225 -34.2225 -34.2225 -34.2225 1.3447 1.3447 2.1001 2.1001 2.1638 2.1638 2.6225 2.6225 2.7177 2.7177 2.8200 2.8200 2.8633 2.8633 3.0145 3.0145 6.8575 6.8575 6.8931 6.8931 7.2593 7.2593 7.3013 7.3013 7.3534 7.3534 7.3611 7.3611 7.4803 7.4803 8.0338 8.0338 8.4194 8.4194 8.5036 8.5036 8.6133 8.6133 8.8779 8.8779 8.9263 8.9263 8.9834 8.9834 9.0733 9.0733 9.1602 9.1602 9.1858 9.1858 9.2079 9.2079 9.3066 9.3066 9.3447 9.3447 9.3896 9.3896 9.4242 9.4242 9.5274 9.5274 9.6792 9.6792 9.7657 9.7657 9.9306 9.9306 9.9659 9.9659 9.9831 9.9831 10.0109 10.0109 10.1589 10.1589 10.2119 10.2119 10.2244 10.2244 10.3655 10.3655 10.4549 10.4549 10.4719 10.4719 10.5255 10.5255 10.5524 10.5524 10.5703 10.5703 10.5859 10.5859 10.6381 10.6381 10.7264 10.7264 10.7524 10.7524 10.8101 10.8101 10.8528 10.8528 10.9627 10.9627 11.0054 11.0054 11.0938 11.0938 11.1201 11.1201 11.1978 11.1978 11.2162 11.2162 11.2234 11.2234 11.3053 11.3053 11.3106 11.3106 11.3448 11.3448 11.4016 11.4016 11.4257 11.4257 11.4922 11.4922 11.6272 11.6272 11.7116 11.7116 11.8152 11.8152 11.9779 11.9779 12.1941 12.1941 12.2028 12.2028 12.2744 12.2744 12.2899 12.2899 12.3380 12.3380 12.3581 12.3581 12.3610 12.3610 12.3695 12.3695 12.4096 12.4096 12.4248 12.4248 12.4518 12.4518 12.4791 12.4791 12.5004 12.5004 12.5266 12.5266 12.5381 12.5381 12.5422 12.5422 12.5829 12.5829 12.5990 12.5990 12.6068 12.6068 12.6348 12.6348 12.6555 12.6555 12.7392 12.7392 12.8021 12.8021 12.8115 12.8115 12.9149 12.9149 12.9266 12.9266 13.0069 13.0069 13.0318 13.0318 13.0800 13.0800 13.1537 13.1537 13.1983 13.1983 13.4219 13.4219 13.5747 13.5747 13.6277 13.6277 13.6374 13.6374 13.9256 13.9256 14.0848 14.0848 14.3538 14.3538 14.4445 14.4445 14.5235 14.5235 14.6021 14.6021 14.6655 14.6655 15.3805 15.3805 15.8817 15.8817 16.1136 16.1136 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9979 0.9979 0.9849 0.9849 0.9316 0.9316 0.6662 0.6662 0.4602 0.4602 0.3873 0.3873 0.0308 0.0308 0.0096 0.0096 0.0054 0.0054 0.0007 0.0007 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32880 PWs) bands (ev): -79.2850 -79.2850 -79.2834 -79.2834 -79.2832 -79.2832 -79.2832 -79.2832 -79.2815 -79.2815 -79.2815 -79.2815 -79.2815 -79.2815 -79.2793 -79.2793 -66.3159 -66.3159 -65.9163 -65.9163 -65.9163 -65.9163 -65.9163 -65.9163 -65.9163 -65.9163 -65.9156 -65.9156 -65.9156 -65.9156 -65.6368 -65.6368 -44.9819 -44.9819 -44.9772 -44.9772 -44.9772 -44.9772 -44.9765 -44.9765 -44.9714 -44.9714 -44.9712 -44.9712 -44.9710 -44.9710 -44.9657 -44.9657 -43.2566 -43.2566 -43.2524 -43.2524 -43.2519 -43.2519 -43.2512 -43.2512 -43.2507 -43.2507 -43.2484 -43.2484 -43.2455 -43.2455 -43.2450 -43.2450 -43.2380 -43.2380 -43.2353 -43.2353 -43.2351 -43.2351 -43.2317 -43.2317 -43.2311 -43.2311 -43.2310 -43.2310 -43.2280 -43.2280 -43.2279 -43.2279 -36.0917 -36.0917 -35.7119 -35.7119 -35.7119 -35.7119 -35.7116 -35.7116 -35.7114 -35.7114 -35.7114 -35.7114 -35.7113 -35.7113 -35.4241 -35.4241 -34.8883 -34.8883 -34.8883 -34.8883 -34.5809 -34.5809 -34.5809 -34.5809 -34.5801 -34.5801 -34.5801 -34.5801 -34.5800 -34.5800 -34.5799 -34.5799 -34.3991 -34.3991 -34.3991 -34.3991 -34.3988 -34.3988 -34.3987 -34.3987 -34.3987 -34.3987 -34.3987 -34.3987 -34.2225 -34.2225 -34.2225 -34.2225 1.4786 1.4786 1.6620 1.6620 2.6484 2.6484 2.6513 2.6513 2.7852 2.7852 2.7874 2.7874 2.7891 2.7891 2.8452 2.8452 7.0111 7.0111 7.0232 7.0232 7.0467 7.0467 7.1500 7.1500 7.2101 7.2101 7.2311 7.2311 8.0755 8.0755 8.2369 8.2369 8.4181 8.4181 8.4342 8.4342 8.5418 8.5418 8.6258 8.6258 8.6489 8.6489 8.7215 8.7215 9.1343 9.1343 9.1466 9.1466 9.2131 9.2131 9.2430 9.2430 9.2660 9.2660 9.4087 9.4087 9.4680 9.4680 9.5617 9.5617 9.5930 9.5930 9.7934 9.7934 9.7983 9.7983 9.8328 9.8328 9.9215 9.9215 9.9706 9.9706 10.0010 10.0010 10.1622 10.1622 10.1863 10.1863 10.3030 10.3030 10.3533 10.3533 10.3837 10.3837 10.4476 10.4476 10.5765 10.5765 10.5856 10.5856 10.5996 10.5996 10.6168 10.6168 10.6392 10.6392 10.6754 10.6754 10.7663 10.7663 10.8008 10.8008 10.8126 10.8126 10.8963 10.8963 11.0252 11.0252 11.1544 11.1544 11.1590 11.1590 11.2025 11.2025 11.2154 11.2154 11.2172 11.2172 11.2285 11.2285 11.2389 11.2389 11.3776 11.3776 11.4079 11.4079 11.4162 11.4162 11.6028 11.6028 11.6645 11.6645 11.6904 11.6904 11.9595 11.9595 11.9666 11.9666 12.1886 12.1886 12.2193 12.2193 12.2706 12.2706 12.3065 12.3065 12.3619 12.3619 12.3803 12.3803 12.3921 12.3921 12.4122 12.4122 12.4277 12.4277 12.4500 12.4500 12.4600 12.4600 12.4679 12.4679 12.4815 12.4815 12.5031 12.5031 12.5559 12.5559 12.5564 12.5564 12.5608 12.5608 12.6085 12.6085 12.6096 12.6096 12.6383 12.6383 12.7103 12.7103 12.7509 12.7509 12.7625 12.7625 12.7943 12.7943 12.7955 12.7955 12.9852 12.9852 13.0622 13.0622 13.0688 13.0688 13.1882 13.1882 13.4558 13.4558 13.4568 13.4568 13.4664 13.4664 13.4705 13.4705 13.5641 13.5641 13.5859 13.5859 13.7277 13.7277 13.7295 13.7295 13.8748 13.8748 14.0137 14.0137 14.8707 14.8707 15.1243 15.1243 15.1252 15.1252 15.3651 15.3651 15.8962 15.8962 16.0179 16.0179 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.9982 0.9982 0.9962 0.9962 0.9933 0.9933 0.9821 0.9821 0.9182 0.9182 0.1873 0.1873 0.1821 0.1821 0.1389 0.1389 0.0048 0.0048 0.0045 0.0045 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32935 PWs) bands (ev): -79.2853 -79.2853 -79.2835 -79.2835 -79.2835 -79.2835 -79.2834 -79.2834 -79.2817 -79.2817 -79.2816 -79.2816 -79.2816 -79.2816 -79.2797 -79.2797 -66.3168 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1.4956 1.4956 1.9209 1.9209 2.2510 2.2510 2.4916 2.4916 2.5791 2.5791 2.8518 2.8518 2.9478 2.9478 3.0081 3.0081 7.0514 7.0514 7.1826 7.1826 7.2100 7.2100 7.3697 7.3697 7.3836 7.3836 7.4755 7.4755 7.7392 7.7392 8.1617 8.1617 8.1993 8.1993 8.2397 8.2397 8.4312 8.4312 8.7394 8.7394 8.7467 8.7467 8.9993 8.9993 9.1075 9.1075 9.1480 9.1480 9.1673 9.1673 9.1825 9.1825 9.2528 9.2528 9.2769 9.2769 9.3612 9.3612 9.4526 9.4526 9.5421 9.5421 9.7466 9.7466 9.8109 9.8109 9.8756 9.8756 9.9476 9.9476 10.0088 10.0088 10.1085 10.1085 10.1244 10.1244 10.1579 10.1579 10.2575 10.2575 10.3512 10.3512 10.4550 10.4550 10.4669 10.4669 10.5341 10.5341 10.5574 10.5574 10.5679 10.5679 10.6043 10.6043 10.6371 10.6371 10.6905 10.6905 10.7589 10.7589 10.7878 10.7878 10.8161 10.8161 10.8998 10.8998 11.0319 11.0319 11.0552 11.0552 11.0765 11.0765 11.1680 11.1680 11.1950 11.1950 11.2392 11.2392 11.2641 11.2641 11.2984 11.2984 11.3622 11.3622 11.3710 11.3710 11.3900 11.3900 11.5138 11.5138 11.6053 11.6053 11.7603 11.7603 11.9328 11.9328 11.9669 11.9669 12.1915 12.1915 12.2025 12.2025 12.2458 12.2458 12.3032 12.3032 12.3120 12.3120 12.3166 12.3166 12.3599 12.3599 12.3991 12.3991 12.4184 12.4184 12.4367 12.4367 12.4434 12.4434 12.4980 12.4980 12.5087 12.5087 12.5136 12.5136 12.5311 12.5311 12.5349 12.5349 12.5487 12.5487 12.5734 12.5734 12.6101 12.6101 12.6479 12.6479 12.6757 12.6757 12.6869 12.6869 12.7584 12.7584 12.8447 12.8447 12.8535 12.8535 12.9196 12.9196 13.0013 13.0013 13.0086 13.0086 13.0754 13.0754 13.1455 13.1455 13.4401 13.4401 13.4906 13.4906 13.5405 13.5405 13.6284 13.6284 13.8138 13.8138 13.8757 13.8757 14.0080 14.0080 14.1481 14.1481 14.1900 14.1900 14.2188 14.2188 14.5597 14.5597 14.7438 14.7438 15.4630 15.4630 15.9233 15.9233 16.1955 16.1955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.9989 0.9989 0.9421 0.9421 0.8810 0.8810 0.8382 0.8382 0.5878 0.5878 0.5204 0.5204 0.2822 0.2822 0.0599 0.0599 0.0043 0.0043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32916 PWs) bands (ev): -79.2851 -79.2851 -79.2837 -79.2837 -79.2837 -79.2837 -79.2834 -79.2834 -79.2821 -79.2821 -79.2813 -79.2813 -79.2813 -79.2813 -79.2792 -79.2792 -66.3165 -66.3165 -65.9185 -65.9185 -65.9174 -65.9174 -65.9174 -65.9174 -65.9174 -65.9174 -65.9160 -65.9160 -65.9135 -65.9135 -65.6373 -65.6373 -44.9819 -44.9819 -44.9772 -44.9772 -44.9771 -44.9771 -44.9764 -44.9764 -44.9716 -44.9716 -44.9714 -44.9714 -44.9711 -44.9711 -44.9657 -44.9657 -43.2566 -43.2566 -43.2522 -43.2522 -43.2518 -43.2518 -43.2512 -43.2512 -43.2510 -43.2510 -43.2484 -43.2484 -43.2457 -43.2457 -43.2454 -43.2454 -43.2379 -43.2379 -43.2353 -43.2353 -43.2351 -43.2351 -43.2319 -43.2319 -43.2310 -43.2310 -43.2309 -43.2309 -43.2282 -43.2282 -43.2279 -43.2279 -36.0917 -36.0917 -35.7119 -35.7119 -35.7117 -35.7117 -35.7116 -35.7116 -35.7116 -35.7116 -35.7114 -35.7114 -35.7113 -35.7113 -35.4242 -35.4242 -34.8883 -34.8883 -34.8883 -34.8883 -34.5810 -34.5810 -34.5805 -34.5805 -34.5804 -34.5804 -34.5803 -34.5803 -34.5801 -34.5801 -34.5798 -34.5798 -34.3992 -34.3992 -34.3989 -34.3989 -34.3989 -34.3989 -34.3988 -34.3988 -34.3988 -34.3988 -34.3986 -34.3986 -34.2225 -34.2225 -34.2225 -34.2225 1.6964 1.6964 1.8106 1.8106 2.4060 2.4060 2.4061 2.4061 2.4455 2.4455 2.5372 2.5372 3.0354 3.0354 3.0984 3.0984 7.3224 7.3224 7.3433 7.3433 7.3458 7.3458 7.3633 7.3633 7.7444 7.7444 7.8536 7.8536 7.8836 7.8836 7.9089 7.9089 7.9253 7.9253 8.0665 8.0665 8.6096 8.6096 8.6584 8.6584 8.6939 8.6939 8.7391 8.7391 8.7806 8.7806 8.8107 8.8107 8.9805 8.9805 9.1203 9.1203 9.1289 9.1289 9.2026 9.2026 9.5830 9.5830 9.7229 9.7229 9.7406 9.7406 9.7910 9.7910 9.8131 9.8131 9.8393 9.8393 9.9129 9.9129 10.0395 10.0395 10.0812 10.0812 10.0881 10.0881 10.2653 10.2653 10.2721 10.2721 10.3413 10.3413 10.3512 10.3512 10.4417 10.4417 10.5009 10.5009 10.5310 10.5310 10.5479 10.5479 10.5915 10.5915 10.6401 10.6401 10.7096 10.7096 10.7606 10.7606 10.8544 10.8544 10.9034 10.9034 10.9839 10.9839 11.0164 11.0164 11.0198 11.0198 11.1038 11.1038 11.1191 11.1191 11.1291 11.1291 11.2042 11.2042 11.2470 11.2470 11.2840 11.2840 11.3211 11.3211 11.3720 11.3720 11.3862 11.3862 11.3940 11.3940 11.5597 11.5597 11.9278 11.9278 11.9425 11.9425 11.9595 11.9595 12.1094 12.1094 12.2356 12.2356 12.2426 12.2426 12.3035 12.3035 12.3083 12.3083 12.3456 12.3456 12.3512 12.3512 12.3630 12.3630 12.4214 12.4214 12.4301 12.4301 12.4545 12.4545 12.4566 12.4566 12.4628 12.4628 12.4848 12.4848 12.5133 12.5133 12.5233 12.5233 12.5241 12.5241 12.5581 12.5581 12.5619 12.5619 12.5941 12.5941 12.6255 12.6255 12.6613 12.6613 12.7180 12.7180 12.7437 12.7437 12.8689 12.8689 12.8747 12.8747 12.9246 12.9246 12.9746 12.9746 13.0862 13.0862 13.3717 13.3717 13.3943 13.3943 13.4176 13.4176 13.4252 13.4252 13.5793 13.5793 13.8434 13.8434 14.0332 14.0332 14.1315 14.1315 14.1799 14.1799 14.2169 14.2169 14.7648 14.7648 14.8726 14.8726 14.9225 14.9225 14.9336 14.9336 16.1537 16.1537 16.3075 16.3075 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9996 0.9996 0.9975 0.9975 0.9971 0.9971 0.9954 0.9954 0.9772 0.9772 0.8405 0.8405 0.7174 0.7174 0.7054 0.7054 0.1640 0.1640 0.1290 0.1290 0.0137 0.0137 0.0014 0.0014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32935 PWs) bands (ev): -79.2853 -79.2853 -79.2835 -79.2835 -79.2835 -79.2835 -79.2834 -79.2834 -79.2817 -79.2817 -79.2816 -79.2816 -79.2816 -79.2816 -79.2797 -79.2797 -66.3168 -66.3168 -65.9176 -65.9176 -65.9174 -65.9174 -65.9174 -65.9174 -65.9169 -65.9169 -65.9167 -65.9167 -65.9157 -65.9157 -65.6376 -65.6376 -44.9820 -44.9820 -44.9772 -44.9772 -44.9771 -44.9771 -44.9765 -44.9765 -44.9715 -44.9715 -44.9713 -44.9713 -44.9711 -44.9711 -44.9658 -44.9658 -43.2566 -43.2566 -43.2523 -43.2523 -43.2520 -43.2520 -43.2512 -43.2512 -43.2510 -43.2510 -43.2484 -43.2484 -43.2455 -43.2455 -43.2453 -43.2453 -43.2380 -43.2380 -43.2353 -43.2353 -43.2352 -43.2352 -43.2318 -43.2318 -43.2311 -43.2311 -43.2310 -43.2310 -43.2281 -43.2281 -43.2280 -43.2280 -36.0917 -36.0917 -35.7119 -35.7119 -35.7118 -35.7118 -35.7116 -35.7116 -35.7115 -35.7115 -35.7114 -35.7114 -35.7113 -35.7113 -35.4242 -35.4242 -34.8884 -34.8884 -34.8883 -34.8883 -34.5810 -34.5810 -34.5807 -34.5807 -34.5803 -34.5803 -34.5802 -34.5802 -34.5800 -34.5800 -34.5799 -34.5799 -34.3992 -34.3992 -34.3991 -34.3991 -34.3988 -34.3988 -34.3988 -34.3988 -34.3988 -34.3988 -34.3987 -34.3987 -34.2225 -34.2225 -34.2225 -34.2225 1.4956 1.4956 1.9209 1.9209 2.2510 2.2510 2.4916 2.4916 2.5791 2.5791 2.8518 2.8518 2.9478 2.9478 3.0081 3.0081 7.0514 7.0514 7.1826 7.1826 7.2100 7.2100 7.3697 7.3697 7.3836 7.3836 7.4755 7.4755 7.7392 7.7392 8.1617 8.1617 8.1993 8.1993 8.2397 8.2397 8.4312 8.4312 8.7394 8.7394 8.7467 8.7467 8.9993 8.9993 9.1075 9.1075 9.1480 9.1480 9.1673 9.1673 9.1825 9.1825 9.2528 9.2528 9.2769 9.2769 9.3612 9.3612 9.4526 9.4526 9.5421 9.5421 9.7466 9.7466 9.8109 9.8109 9.8756 9.8756 9.9476 9.9476 10.0088 10.0088 10.1085 10.1085 10.1244 10.1244 10.1579 10.1579 10.2575 10.2575 10.3512 10.3512 10.4550 10.4550 10.4669 10.4669 10.5341 10.5341 10.5574 10.5574 10.5679 10.5679 10.6043 10.6043 10.6371 10.6371 10.6905 10.6905 10.7589 10.7589 10.7878 10.7878 10.8161 10.8161 10.8998 10.8998 11.0319 11.0319 11.0552 11.0552 11.0765 11.0765 11.1680 11.1680 11.1950 11.1950 11.2392 11.2392 11.2641 11.2641 11.2984 11.2984 11.3622 11.3622 11.3710 11.3710 11.3900 11.3900 11.5138 11.5138 11.6053 11.6053 11.7603 11.7603 11.9328 11.9328 11.9669 11.9669 12.1915 12.1915 12.2025 12.2025 12.2458 12.2458 12.3032 12.3032 12.3120 12.3120 12.3166 12.3166 12.3599 12.3599 12.3991 12.3991 12.4184 12.4184 12.4367 12.4367 12.4434 12.4434 12.4980 12.4980 12.5087 12.5087 12.5136 12.5136 12.5311 12.5311 12.5349 12.5349 12.5487 12.5487 12.5734 12.5734 12.6101 12.6101 12.6479 12.6479 12.6757 12.6757 12.6869 12.6869 12.7584 12.7584 12.8447 12.8447 12.8535 12.8535 12.9196 12.9196 13.0013 13.0013 13.0086 13.0086 13.0754 13.0754 13.1455 13.1455 13.4401 13.4401 13.4906 13.4906 13.5405 13.5405 13.6284 13.6284 13.8138 13.8138 13.8757 13.8757 14.0080 14.0080 14.1481 14.1481 14.1900 14.1900 14.2188 14.2188 14.5597 14.5597 14.7438 14.7438 15.4630 15.4630 15.9233 15.9233 16.1955 16.1955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9993 0.9993 0.9989 0.9989 0.9421 0.9421 0.8810 0.8810 0.8381 0.8381 0.5878 0.5878 0.5204 0.5204 0.2823 0.2823 0.0599 0.0599 0.0043 0.0043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32898 PWs) bands (ev): -79.2852 -79.2852 -79.2836 -79.2836 -79.2833 -79.2833 -79.2833 -79.2833 -79.2816 -79.2816 -79.2815 -79.2815 -79.2814 -79.2814 -79.2794 -79.2794 -66.3162 -66.3162 -65.9174 -65.9174 -65.9174 -65.9174 -65.9171 -65.9171 -65.9168 -65.9168 -65.9162 -65.9162 -65.9133 -65.9133 -65.6370 -65.6370 -44.9819 -44.9819 -44.9772 -44.9772 -44.9771 -44.9771 -44.9765 -44.9765 -44.9714 -44.9714 -44.9713 -44.9713 -44.9710 -44.9710 -44.9657 -44.9657 -43.2566 -43.2566 -43.2523 -43.2523 -43.2520 -43.2520 -43.2511 -43.2511 -43.2508 -43.2508 -43.2484 -43.2484 -43.2454 -43.2454 -43.2452 -43.2452 -43.2381 -43.2381 -43.2353 -43.2353 -43.2351 -43.2351 -43.2317 -43.2317 -43.2311 -43.2311 -43.2310 -43.2310 -43.2280 -43.2280 -43.2279 -43.2279 -36.0917 -36.0917 -35.7119 -35.7119 -35.7119 -35.7119 -35.7116 -35.7116 -35.7114 -35.7114 -35.7114 -35.7114 -35.7113 -35.7113 -35.4241 -35.4241 -34.8883 -34.8883 -34.8883 -34.8883 -34.5811 -34.5811 -34.5807 -34.5807 -34.5803 -34.5803 -34.5800 -34.5800 -34.5800 -34.5800 -34.5799 -34.5799 -34.3992 -34.3992 -34.3990 -34.3990 -34.3988 -34.3988 -34.3988 -34.3988 -34.3987 -34.3987 -34.3987 -34.3987 -34.2225 -34.2225 -34.2225 -34.2225 1.3447 1.3447 2.1001 2.1001 2.1638 2.1638 2.6225 2.6225 2.7177 2.7177 2.8200 2.8200 2.8633 2.8633 3.0145 3.0145 6.8576 6.8576 6.8931 6.8931 7.2593 7.2593 7.3013 7.3013 7.3534 7.3534 7.3611 7.3611 7.4803 7.4803 8.0338 8.0338 8.4194 8.4194 8.5036 8.5036 8.6133 8.6133 8.8779 8.8779 8.9263 8.9263 8.9834 8.9834 9.0733 9.0733 9.1602 9.1602 9.1858 9.1858 9.2079 9.2079 9.3066 9.3066 9.3447 9.3447 9.3896 9.3896 9.4242 9.4242 9.5274 9.5274 9.6792 9.6792 9.7657 9.7657 9.9306 9.9306 9.9659 9.9659 9.9831 9.9831 10.0109 10.0109 10.1589 10.1589 10.2119 10.2119 10.2244 10.2244 10.3655 10.3655 10.4549 10.4549 10.4719 10.4719 10.5255 10.5255 10.5524 10.5524 10.5703 10.5703 10.5859 10.5859 10.6381 10.6381 10.7264 10.7264 10.7524 10.7524 10.8101 10.8101 10.8528 10.8528 10.9627 10.9627 11.0054 11.0054 11.0938 11.0938 11.1201 11.1201 11.1978 11.1978 11.2162 11.2162 11.2234 11.2234 11.3053 11.3053 11.3106 11.3106 11.3448 11.3448 11.4016 11.4016 11.4257 11.4257 11.4922 11.4922 11.6272 11.6272 11.7116 11.7116 11.8152 11.8152 11.9779 11.9779 12.1941 12.1941 12.2028 12.2028 12.2744 12.2744 12.2899 12.2899 12.3380 12.3380 12.3581 12.3581 12.3611 12.3611 12.3695 12.3695 12.4096 12.4096 12.4248 12.4248 12.4518 12.4518 12.4791 12.4791 12.5004 12.5004 12.5266 12.5266 12.5381 12.5381 12.5422 12.5422 12.5829 12.5829 12.5990 12.5990 12.6068 12.6068 12.6348 12.6348 12.6555 12.6555 12.7392 12.7392 12.8021 12.8021 12.8115 12.8115 12.9149 12.9149 12.9266 12.9266 13.0069 13.0069 13.0318 13.0318 13.0800 13.0800 13.1537 13.1537 13.1983 13.1983 13.4219 13.4219 13.5747 13.5747 13.6277 13.6277 13.6374 13.6374 13.9256 13.9256 14.0848 14.0848 14.3538 14.3538 14.4445 14.4445 14.5235 14.5235 14.6021 14.6021 14.6655 14.6655 15.3805 15.3805 15.8817 15.8817 16.1136 16.1136 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9979 0.9979 0.9849 0.9849 0.9316 0.9316 0.6662 0.6662 0.4602 0.4602 0.3874 0.3874 0.0308 0.0308 0.0096 0.0096 0.0054 0.0054 0.0007 0.0007 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32900 PWs) bands (ev): -79.2847 -79.2847 -79.2838 -79.2838 -79.2830 -79.2830 -79.2830 -79.2830 -79.2820 -79.2820 -79.2820 -79.2820 -79.2812 -79.2812 -79.2796 -79.2796 -66.3163 -66.3163 -65.9172 -65.9172 -65.9172 -65.9172 -65.9164 -65.9164 -65.9164 -65.9164 -65.9157 -65.9157 -65.9157 -65.9157 -65.6371 -65.6371 -44.9821 -44.9821 -44.9772 -44.9772 -44.9772 -44.9772 -44.9765 -44.9765 -44.9716 -44.9716 -44.9713 -44.9713 -44.9710 -44.9710 -44.9656 -44.9656 -43.2566 -43.2566 -43.2523 -43.2523 -43.2519 -43.2519 -43.2511 -43.2511 -43.2511 -43.2511 -43.2483 -43.2483 -43.2456 -43.2456 -43.2453 -43.2453 -43.2379 -43.2379 -43.2353 -43.2353 -43.2352 -43.2352 -43.2318 -43.2318 -43.2309 -43.2309 -43.2309 -43.2309 -43.2281 -43.2281 -43.2279 -43.2279 -36.0917 -36.0917 -35.7119 -35.7119 -35.7118 -35.7118 -35.7116 -35.7116 -35.7116 -35.7116 -35.7114 -35.7114 -35.7113 -35.7113 -35.4241 -35.4241 -34.8883 -34.8883 -34.8883 -34.8883 -34.5808 -34.5808 -34.5808 -34.5808 -34.5803 -34.5803 -34.5803 -34.5803 -34.5799 -34.5799 -34.5799 -34.5799 -34.3991 -34.3991 -34.3991 -34.3991 -34.3988 -34.3988 -34.3988 -34.3988 -34.3987 -34.3987 -34.3987 -34.3987 -34.2225 -34.2225 -34.2225 -34.2225 1.7802 1.7802 1.9966 1.9966 1.9984 1.9984 2.0702 2.0702 2.8422 2.8422 2.9013 2.9013 2.9324 2.9324 2.9357 2.9357 7.2449 7.2449 7.3586 7.3586 7.4009 7.4009 7.4997 7.4997 7.6686 7.6686 7.6938 7.6938 7.7100 7.7100 7.8907 7.8907 7.9389 7.9389 8.1724 8.1724 8.2174 8.2174 8.3604 8.3604 9.0283 9.0283 9.0309 9.0309 9.1098 9.1098 9.1219 9.1219 9.1569 9.1569 9.2485 9.2485 9.2629 9.2629 9.3302 9.3302 9.3407 9.3407 9.4173 9.4173 9.4188 9.4188 9.5700 9.5700 9.8001 9.8001 9.9238 9.9238 9.9732 9.9732 10.0098 10.0098 10.0542 10.0542 10.0685 10.0685 10.2551 10.2551 10.2584 10.2584 10.4061 10.4061 10.4172 10.4172 10.5083 10.5083 10.5110 10.5110 10.5807 10.5807 10.5892 10.5892 10.6092 10.6092 10.6369 10.6369 10.6374 10.6374 10.6586 10.6586 10.6635 10.6635 10.8381 10.8381 10.9093 10.9093 10.9870 10.9870 10.9985 10.9985 11.1161 11.1161 11.1644 11.1644 11.1998 11.1998 11.2108 11.2108 11.2683 11.2683 11.2697 11.2697 11.3023 11.3023 11.3686 11.3686 11.3770 11.3770 11.4044 11.4044 11.7125 11.7125 11.9425 11.9425 11.9519 11.9519 11.9548 11.9548 12.0780 12.0780 12.1873 12.1873 12.1952 12.1952 12.2804 12.2804 12.3099 12.3099 12.3394 12.3394 12.3697 12.3697 12.4187 12.4187 12.4349 12.4349 12.4524 12.4524 12.4548 12.4548 12.4629 12.4629 12.4818 12.4818 12.4995 12.4995 12.5043 12.5043 12.5333 12.5333 12.5358 12.5358 12.5640 12.5640 12.6486 12.6486 12.6975 12.6975 12.7198 12.7198 12.7328 12.7328 12.7777 12.7777 12.8136 12.8136 12.8307 12.8307 12.9147 12.9147 13.0092 13.0092 13.1322 13.1322 13.2331 13.2331 13.3053 13.3053 13.3170 13.3170 13.4890 13.4890 13.5255 13.5255 13.5779 13.5779 13.8499 13.8499 13.8550 13.8550 13.8954 13.8954 14.0406 14.0406 14.0540 14.0540 14.1033 14.1033 14.4962 14.4962 14.5439 14.5439 14.8196 14.8196 16.9573 16.9573 17.0828 17.0828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9994 0.9994 0.9979 0.9979 0.9974 0.9974 0.9954 0.9954 0.9817 0.9817 0.9358 0.9358 0.9109 0.9109 0.5481 0.5481 0.5035 0.5035 0.1127 0.1127 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.5360 ev ! total energy = -4045.57465136 Ry Harris-Foulkes estimate = -4045.57465136 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -3093.65279315 Ry hartree contribution = 1669.06447719 Ry xc contribution = -511.86963734 Ry ewald contribution = -2109.11100725 Ry smearing contrib. (-TS) = -0.00569080 Ry convergence has been achieved in 44 iterations Writing output data file MnCoSb.save init_run : 33.03s CPU 25.37s WALL ( 1 calls) electrons : 4403.67s CPU 3252.66s WALL ( 1 calls) Called by init_run: wfcinit : 31.24s CPU 24.24s WALL ( 1 calls) potinit : 0.25s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 3205.88s CPU 2621.80s WALL ( 44 calls) sum_band : 1155.38s CPU 602.86s WALL ( 44 calls) v_of_rho : 1.74s CPU 0.90s WALL ( 45 calls) v_h : 0.12s CPU 0.07s WALL ( 45 calls) v_xc : 1.61s CPU 0.82s WALL ( 45 calls) newd : 37.82s CPU 24.49s WALL ( 45 calls) mix_rho : 1.96s CPU 1.00s WALL ( 44 calls) Called by c_bands: init_us_2 : 18.83s CPU 9.85s WALL ( 1157 calls) cegterg : 2947.40s CPU 2487.23s WALL ( 572 calls) Called by sum_band: sum_band:bec : 24.14s CPU 12.34s WALL ( 572 calls) addusdens : 14.80s CPU 10.66s WALL ( 44 calls) Called by *egterg: h_psi : 1930.54s CPU 1482.59s WALL ( 1531 calls) s_psi : 210.62s CPU 210.69s WALL ( 1531 calls) g_psi : 4.71s CPU 4.77s WALL ( 946 calls) cdiaghg : 307.04s CPU 311.97s WALL ( 1518 calls) cegterg:over : 166.50s CPU 166.39s WALL ( 946 calls) cegterg:upda : 111.73s CPU 113.74s WALL ( 946 calls) cegterg:last : 86.21s CPU 86.34s WALL ( 585 calls) cdiaghg:chol : 20.88s CPU 21.31s WALL ( 1518 calls) cdiaghg:inve : 16.23s CPU 16.56s WALL ( 1518 calls) cdiaghg:para : 35.04s CPU 35.21s WALL ( 3036 calls) Called by h_psi: h_psi:vloc : 1470.09s CPU 1023.22s WALL ( 1531 calls) h_psi:vnl : 447.78s CPU 448.57s WALL ( 1531 calls) add_vuspsi : 229.09s CPU 229.60s WALL ( 1531 calls) General routines calbec : 514.61s CPU 372.88s WALL ( 2103 calls) fft : 3.62s CPU 1.89s WALL ( 851 calls) fftw : 2144.94s CPU 1346.94s WALL ( 2165592 calls) Parallel routines fft_scatter : 433.96s CPU 343.80s WALL ( 2166443 calls) PWSCF : 1h14m CPU 0h56m WALL This run was terminated on: 1:27:27 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=