Program PWSCF v.5.4.0 starts on 3Aug2017 at 20: 8:58 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 113 111 30 4762 4654 665 Max 114 112 31 4765 4675 667 Sum 4069 4021 1099 171471 167967 23973 bravais-lattice index = 14 lattice parameter (alat) = 13.4941 a.u. unit-cell volume = 1737.4809 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.494134 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 171471 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 167967 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.82 Mb ( 1180, 212) NL pseudopotentials 4.21 Mb ( 590, 468) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4763) G-vector shells 0.01 Mb ( 926) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.27 Mb ( 1180, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.03 Mb ( 468, 2, 212) Arrays for rho mixing 2.34 Mb ( 19200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 175.53596, renormalised to 176.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 11.1 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 67.0 secs total energy = -1247.98331598 Ry Harris-Foulkes estimate = -1254.83665333 Ry estimated scf accuracy < 8.80175791 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 5.0 total cpu time spent up to now is 119.8 secs total energy = -1236.41522722 Ry Harris-Foulkes estimate = -1261.32481603 Ry estimated scf accuracy < 95.78578360 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 6.4 total cpu time spent up to now is 173.0 secs total energy = -1252.54431802 Ry Harris-Foulkes estimate = -1253.75739056 Ry estimated scf accuracy < 3.69969484 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 4.3 total cpu time spent up to now is 200.7 secs total energy = -1252.59362655 Ry Harris-Foulkes estimate = -1252.87831481 Ry estimated scf accuracy < 1.47195652 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 5 eigenvalues not converged ethr = 8.36E-04, avg # of iterations = 15.2 total cpu time spent up to now is 254.6 secs total energy = -1252.62497873 Ry Harris-Foulkes estimate = -1252.73509884 Ry estimated scf accuracy < 0.48521631 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.76E-04, avg # of iterations = 7.5 total cpu time spent up to now is 290.8 secs total energy = -1252.62129882 Ry Harris-Foulkes estimate = -1252.66402211 Ry estimated scf accuracy < 0.16224006 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.22E-05, avg # of iterations = 4.9 total cpu time spent up to now is 323.6 secs total energy = -1252.64424502 Ry Harris-Foulkes estimate = -1252.65015036 Ry estimated scf accuracy < 0.01359640 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-06, avg # of iterations = 8.9 total cpu time spent up to now is 375.1 secs total energy = -1252.64943052 Ry Harris-Foulkes estimate = -1252.65010515 Ry estimated scf accuracy < 0.00272407 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-06, avg # of iterations = 2.8 total cpu time spent up to now is 400.8 secs total energy = -1252.64935220 Ry Harris-Foulkes estimate = -1252.64961979 Ry estimated scf accuracy < 0.00121189 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.89E-07, avg # of iterations = 7.1 total cpu time spent up to now is 442.7 secs total energy = -1252.64960263 Ry Harris-Foulkes estimate = -1252.64968996 Ry estimated scf accuracy < 0.00042737 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-07, avg # of iterations = 2.3 total cpu time spent up to now is 467.2 secs total energy = -1252.64949115 Ry Harris-Foulkes estimate = -1252.64962205 Ry estimated scf accuracy < 0.00023081 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-07, avg # of iterations = 7.0 total cpu time spent up to now is 512.5 secs total energy = -1252.64956779 Ry Harris-Foulkes estimate = -1252.64957911 Ry estimated scf accuracy < 0.00003051 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-08, avg # of iterations = 3.5 total cpu time spent up to now is 540.6 secs total energy = -1252.64956685 Ry Harris-Foulkes estimate = -1252.64957132 Ry estimated scf accuracy < 0.00001012 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-09, avg # of iterations = 4.0 total cpu time spent up to now is 576.5 secs total energy = -1252.64957092 Ry Harris-Foulkes estimate = -1252.64957158 Ry estimated scf accuracy < 0.00000161 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-10, avg # of iterations = 3.2 total cpu time spent up to now is 602.6 secs total energy = -1252.64957097 Ry Harris-Foulkes estimate = -1252.64957107 Ry estimated scf accuracy < 0.00000023 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-10, avg # of iterations = 4.6 total cpu time spent up to now is 644.0 secs total energy = -1252.64957120 Ry Harris-Foulkes estimate = -1252.64957123 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.30E-11, avg # of iterations = 1.0 total cpu time spent up to now is 666.9 secs total energy = -1252.64957116 Ry Harris-Foulkes estimate = -1252.64957120 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-11, avg # of iterations = 4.0 total cpu time spent up to now is 703.8 secs total energy = -1252.64957119 Ry Harris-Foulkes estimate = -1252.64957120 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-12, avg # of iterations = 2.0 total cpu time spent up to now is 727.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20875 PWs) bands (ev): -46.2486 -46.2486 -46.2393 -46.2393 -46.2393 -46.2393 -46.2393 -46.2393 -30.7904 -30.7904 -30.7242 -30.7242 -30.7242 -30.7242 -30.7242 -30.7242 -23.0085 -23.0085 -23.0085 -23.0085 -22.9814 -22.9814 -22.9364 -22.9364 -22.3867 -22.3867 -22.3867 -22.3867 -22.3720 -22.3720 -22.3669 -22.3669 -22.2968 -22.2968 -22.2967 -22.2967 -22.2653 -22.2653 -22.2653 -22.2653 -12.6724 -12.6724 -11.9164 -11.9164 -11.9164 -11.9164 -11.7030 -11.7030 -10.9694 -10.9694 -10.6181 -10.6181 -10.6181 -10.6181 -10.6142 -10.6142 -10.2807 -10.2807 -10.2807 -10.2807 -10.2146 -10.2146 -10.2146 -10.2146 -7.6811 -7.6811 -7.4861 -7.4861 -6.8254 -6.8254 -6.8254 -6.8254 -6.8254 -6.8254 -6.4470 -6.4470 -6.4470 -6.4470 -5.8397 -5.8397 -5.8397 -5.8397 -5.8252 -5.8252 -5.8036 -5.8036 -5.8036 -5.8036 -5.7919 -5.7919 -5.1284 -5.1284 5.0405 5.0405 5.0407 5.0407 5.0407 5.0407 5.4258 5.4258 5.4308 5.4308 5.4308 5.4308 5.7234 5.7234 6.0794 6.0794 6.0816 6.0816 6.0816 6.0816 6.1616 6.1616 6.1671 6.1671 6.1671 6.1671 7.1167 7.1167 7.1810 7.1810 7.1810 7.1810 7.3625 7.3625 7.3813 7.3813 7.3813 7.3813 7.4331 7.4331 7.4331 7.4331 7.4626 7.4626 8.1485 8.1485 8.1643 8.1643 8.1643 8.1643 8.4300 8.4300 8.4300 8.4300 8.4408 8.4408 8.4977 8.4977 8.4978 8.4978 8.4996 8.4996 8.5504 8.5504 8.5504 8.5504 8.5610 8.5610 8.8786 8.8786 8.8786 8.8786 9.0253 9.0253 9.0644 9.0644 9.0644 9.0644 9.7684 9.7684 9.8170 9.8170 9.8170 9.8170 12.9132 12.9132 12.9132 12.9132 13.0741 13.0741 13.0987 13.0987 13.0987 13.0987 13.2758 13.2758 13.4009 13.4009 13.4009 13.4009 13.4110 13.4110 14.0953 14.0953 14.0953 14.0953 14.0966 14.0966 14.4553 14.4553 14.4553 14.4553 14.9290 14.9290 14.9372 14.9372 14.9372 14.9372 15.8613 15.8613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20980 PWs) bands (ev): -46.2476 -46.2476 -46.2402 -46.2402 -46.2393 -46.2393 -46.2393 -46.2393 -30.7836 -30.7836 -30.7312 -30.7312 -30.7242 -30.7242 -30.7242 -30.7242 -23.0077 -23.0077 -23.0006 -23.0006 -22.9804 -22.9804 -22.9419 -22.9419 -22.3848 -22.3848 -22.3737 -22.3737 -22.3710 -22.3710 -22.3572 -22.3572 -22.3079 -22.3079 -22.2977 -22.2977 -22.2806 -22.2806 -22.2680 -22.2680 -12.5741 -12.5741 -11.9352 -11.9352 -11.9171 -11.9171 -11.7388 -11.7388 -10.9777 -10.9777 -10.6870 -10.6870 -10.6271 -10.6271 -10.5779 -10.5779 -10.3792 -10.3792 -10.3238 -10.3238 -10.2587 -10.2587 -10.2325 -10.2325 -7.4070 -7.4070 -7.2459 -7.2459 -6.8080 -6.8080 -6.7066 -6.7066 -6.7042 -6.7042 -6.3852 -6.3852 -6.3843 -6.3843 -5.9624 -5.9624 -5.9521 -5.9521 -5.9384 -5.9384 -5.8853 -5.8853 -5.8651 -5.8651 -5.8626 -5.8626 -5.3494 -5.3494 5.2763 5.2763 5.2823 5.2823 5.2839 5.2839 5.5452 5.5452 5.5492 5.5492 5.7038 5.7038 5.8898 5.8898 6.0548 6.0548 6.0574 6.0574 6.1125 6.1125 6.1622 6.1622 6.2347 6.2347 6.2403 6.2403 6.8063 6.8063 6.8068 6.8068 7.0676 7.0676 7.2476 7.2476 7.2578 7.2578 7.3230 7.3230 7.3415 7.3415 7.6300 7.6300 7.6643 7.6643 7.7630 7.7630 7.9267 7.9267 7.9342 7.9342 8.1286 8.1286 8.1515 8.1515 8.3381 8.3381 8.3736 8.3736 8.3756 8.3756 8.3831 8.3831 8.6976 8.6976 8.8346 8.8346 8.8554 8.8554 8.8883 8.8883 8.8966 8.8966 9.2018 9.2018 9.2063 9.2063 9.2232 9.2232 9.2785 9.2785 9.5858 9.5858 9.6180 9.6180 13.0639 13.0639 13.0777 13.0777 13.2621 13.2621 13.2762 13.2762 13.2777 13.2777 13.3333 13.3333 13.4026 13.4026 13.5112 13.5112 13.5226 13.5226 14.1049 14.1049 14.1083 14.1083 14.1880 14.1880 14.6527 14.6527 14.6533 14.6533 14.8317 14.8317 15.0435 15.0435 15.0549 15.0549 15.8928 15.9223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21020 PWs) bands (ev): -46.2463 -46.2463 -46.2416 -46.2416 -46.2393 -46.2393 -46.2393 -46.2393 -30.7741 -30.7741 -30.7409 -30.7409 -30.7243 -30.7243 -30.7243 -30.7243 -23.0069 -23.0069 -22.9901 -22.9901 -22.9799 -22.9799 -22.9494 -22.9494 -22.3838 -22.3838 -22.3721 -22.3721 -22.3485 -22.3485 -22.3323 -22.3323 -22.3321 -22.3321 -22.3102 -22.3102 -22.2966 -22.2966 -22.2698 -22.2698 -12.4396 -12.4396 -11.9858 -11.9858 -11.9178 -11.9178 -11.7825 -11.7825 -10.9884 -10.9884 -10.7777 -10.7777 -10.6373 -10.6373 -10.4994 -10.4994 -10.4599 -10.4599 -10.4144 -10.4144 -10.2729 -10.2729 -10.2407 -10.2407 -7.0823 -7.0823 -6.9388 -6.9388 -6.8233 -6.8233 -6.5348 -6.5348 -6.5280 -6.5280 -6.2924 -6.2924 -6.2908 -6.2908 -6.1348 -6.1348 -6.1307 -6.1307 -6.1134 -6.1134 -5.9630 -5.9630 -5.9404 -5.9404 -5.9305 -5.9305 -5.6619 -5.6619 5.5179 5.5179 5.5432 5.5432 5.5464 5.5464 5.7818 5.7818 5.7921 5.7921 6.0514 6.0514 6.0520 6.0520 6.0667 6.0667 6.1466 6.1466 6.1570 6.1570 6.2066 6.2066 6.2647 6.2647 6.2720 6.2720 6.6633 6.6633 6.6649 6.6649 6.8569 6.8569 6.8634 6.8634 6.8925 6.8925 7.2653 7.2653 7.3113 7.3113 7.4543 7.4543 7.5191 7.5191 7.5623 7.5623 7.9410 7.9410 7.9427 7.9427 7.9716 7.9716 8.1285 8.1285 8.1447 8.1447 8.1731 8.1731 8.1744 8.1744 8.2712 8.2712 8.5820 8.5820 8.6569 8.6569 8.6736 8.6736 9.0964 9.0964 9.0964 9.0964 9.1113 9.1113 9.3487 9.3487 9.3813 9.3813 9.3890 9.3890 9.4797 9.4797 9.5089 9.5089 13.1103 13.1103 13.1294 13.1294 13.2604 13.2604 13.4515 13.4515 13.4736 13.4736 13.4939 13.4939 13.5112 13.5112 13.6010 13.6010 13.6116 13.6116 14.1379 14.1379 14.1513 14.1513 14.2697 14.2697 14.7259 14.7259 14.8473 14.8473 14.8556 14.8556 15.4021 15.4021 15.4306 15.4306 15.6425 15.6425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20980 PWs) bands (ev): -46.2476 -46.2476 -46.2403 -46.2403 -46.2393 -46.2393 -46.2393 -46.2393 -30.7836 -30.7836 -30.7312 -30.7312 -30.7243 -30.7243 -30.7242 -30.7242 -23.0077 -23.0077 -23.0006 -23.0006 -22.9804 -22.9804 -22.9419 -22.9419 -22.3848 -22.3848 -22.3737 -22.3737 -22.3710 -22.3710 -22.3572 -22.3572 -22.3079 -22.3079 -22.2976 -22.2976 -22.2806 -22.2806 -22.2680 -22.2680 -12.5741 -12.5741 -11.9352 -11.9352 -11.9171 -11.9171 -11.7388 -11.7388 -10.9777 -10.9777 -10.6870 -10.6870 -10.6271 -10.6271 -10.5779 -10.5779 -10.3792 -10.3792 -10.3238 -10.3238 -10.2587 -10.2587 -10.2325 -10.2325 -7.4070 -7.4070 -7.2459 -7.2459 -6.8080 -6.8080 -6.7066 -6.7066 -6.7042 -6.7042 -6.3852 -6.3852 -6.3843 -6.3843 -5.9623 -5.9623 -5.9521 -5.9521 -5.9384 -5.9384 -5.8853 -5.8853 -5.8651 -5.8651 -5.8626 -5.8626 -5.3494 -5.3494 5.2763 5.2763 5.2823 5.2823 5.2839 5.2839 5.5452 5.5452 5.5492 5.5492 5.7038 5.7038 5.8898 5.8898 6.0548 6.0548 6.0574 6.0574 6.1125 6.1125 6.1622 6.1622 6.2347 6.2347 6.2403 6.2403 6.8063 6.8063 6.8068 6.8068 7.0676 7.0676 7.2476 7.2476 7.2578 7.2578 7.3230 7.3230 7.3415 7.3415 7.6300 7.6300 7.6643 7.6643 7.7630 7.7630 7.9267 7.9267 7.9342 7.9342 8.1286 8.1286 8.1515 8.1515 8.3381 8.3381 8.3736 8.3736 8.3756 8.3756 8.3831 8.3831 8.6976 8.6976 8.8346 8.8346 8.8554 8.8554 8.8883 8.8883 8.8966 8.8966 9.2018 9.2018 9.2063 9.2063 9.2232 9.2232 9.2785 9.2785 9.5858 9.5858 9.6180 9.6180 13.0639 13.0639 13.0777 13.0777 13.2621 13.2621 13.2762 13.2762 13.2777 13.2777 13.3333 13.3333 13.4026 13.4026 13.5111 13.5111 13.5226 13.5226 14.1049 14.1049 14.1083 14.1083 14.1880 14.1880 14.6527 14.6527 14.6533 14.6533 14.8317 14.8317 15.0435 15.0435 15.0549 15.0549 15.8928 15.9225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20963 PWs) bands (ev): -46.2472 -46.2472 -46.2407 -46.2407 -46.2393 -46.2393 -46.2393 -46.2393 -30.7809 -30.7809 -30.7340 -30.7340 -30.7242 -30.7242 -30.7242 -30.7242 -23.0045 -23.0045 -23.0017 -23.0017 -22.9789 -22.9789 -22.9442 -22.9442 -22.3779 -22.3779 -22.3778 -22.3778 -22.3626 -22.3626 -22.3606 -22.3606 -22.3063 -22.3063 -22.3029 -22.3029 -22.2780 -22.2780 -22.2761 -22.2761 -12.5342 -12.5342 -11.9666 -11.9666 -11.8977 -11.8977 -11.7525 -11.7525 -10.9773 -10.9773 -10.7435 -10.7435 -10.6020 -10.6020 -10.5683 -10.5683 -10.4051 -10.4051 -10.2956 -10.2956 -10.2819 -10.2819 -10.2697 -10.2697 -7.3298 -7.3298 -7.1358 -7.1358 -6.7182 -6.7182 -6.6999 -6.6999 -6.6993 -6.6993 -6.3690 -6.3690 -6.3535 -6.3535 -6.0586 -6.0586 -5.9434 -5.9434 -5.9394 -5.9394 -5.9336 -5.9336 -5.9121 -5.9121 -5.8941 -5.8941 -5.4370 -5.4370 5.3134 5.3134 5.3143 5.3143 5.5035 5.5035 5.6298 5.6298 5.6299 5.6299 5.7680 5.7680 5.9457 5.9457 5.9763 5.9763 5.9770 5.9770 6.1799 6.1799 6.2452 6.2452 6.2595 6.2595 6.2619 6.2619 6.7110 6.7110 6.8344 6.8344 6.9407 6.9407 6.9502 6.9502 7.0675 7.0675 7.4458 7.4458 7.4646 7.4646 7.5302 7.5302 7.8121 7.8121 7.8172 7.8172 7.8355 7.8355 7.9554 7.9554 8.0457 8.0457 8.0639 8.0639 8.1383 8.1383 8.3694 8.3694 8.4125 8.4125 8.4221 8.4221 8.7018 8.7018 8.7618 8.7618 8.9305 8.9305 8.9305 8.9305 9.0378 9.0378 9.0405 9.0405 9.0455 9.0455 9.1814 9.1814 9.1845 9.1845 9.6415 9.6415 9.6547 9.6547 13.1574 13.1574 13.1831 13.1831 13.2513 13.2513 13.3290 13.3290 13.3333 13.3333 13.3830 13.3830 13.4271 13.4271 13.4974 13.4974 13.5100 13.5100 14.0460 14.0460 14.1981 14.1981 14.2010 14.2010 14.6162 14.6162 14.7887 14.7887 14.8133 14.8133 15.1075 15.1075 15.1172 15.1172 15.8025 15.8025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20986 PWs) bands (ev): -46.2456 -46.2456 -46.2423 -46.2423 -46.2393 -46.2393 -46.2393 -46.2393 -30.7693 -30.7693 -30.7458 -30.7458 -30.7243 -30.7243 -30.7243 -30.7243 -23.0038 -23.0038 -22.9927 -22.9927 -22.9753 -22.9753 -22.9533 -22.9533 -22.3774 -22.3774 -22.3677 -22.3677 -22.3556 -22.3556 -22.3321 -22.3321 -22.3304 -22.3304 -22.3060 -22.3060 -22.2980 -22.2980 -22.2796 -22.2796 -12.3689 -12.3689 -12.0559 -12.0559 -11.8874 -11.8874 -11.8004 -11.8004 -10.9829 -10.9829 -10.8500 -10.8500 -10.5919 -10.5919 -10.5024 -10.5024 -10.4752 -10.4752 -10.3771 -10.3771 -10.3092 -10.3092 -10.2748 -10.2748 -7.0097 -7.0097 -6.7650 -6.7650 -6.6772 -6.6772 -6.5331 -6.5331 -6.5175 -6.5175 -6.2894 -6.2894 -6.2525 -6.2525 -6.2399 -6.2399 -6.1287 -6.1287 -6.1104 -6.1104 -6.0174 -6.0174 -6.0025 -6.0025 -5.9814 -5.9814 -5.8124 -5.8124 5.6108 5.6108 5.6167 5.6167 5.7837 5.7837 5.8071 5.8071 5.8515 5.8515 6.0076 6.0076 6.0309 6.0309 6.1385 6.1385 6.1614 6.1614 6.1874 6.1874 6.2499 6.2499 6.3926 6.3926 6.4218 6.4218 6.6060 6.6060 6.6305 6.6305 6.7303 6.7303 6.8947 6.8947 6.9152 6.9152 7.1006 7.1006 7.1650 7.1650 7.2984 7.2984 7.3668 7.3668 7.5328 7.5328 7.7387 7.7387 7.7583 7.7583 7.9676 7.9676 8.0622 8.0622 8.0756 8.0756 8.1528 8.1528 8.3748 8.3748 8.5090 8.5090 8.5747 8.5747 8.7276 8.7276 8.7685 8.7685 8.9018 8.9018 9.0358 9.0358 9.1302 9.1302 9.2153 9.2153 9.2445 9.2445 9.3011 9.3011 9.5314 9.5314 9.7043 9.7043 13.1664 13.1664 13.2628 13.2628 13.2936 13.2936 13.3803 13.3803 13.4439 13.4439 13.4608 13.4608 13.5367 13.5367 13.7160 13.7160 13.8057 13.8057 14.0598 14.0598 14.1713 14.1713 14.2818 14.2818 14.7508 14.7508 14.8075 14.8075 15.0600 15.0600 15.2737 15.2737 15.4270 15.4270 15.7456 15.7456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20967 PWs) bands (ev): -46.2463 -46.2463 -46.2416 -46.2416 -46.2393 -46.2393 -46.2393 -46.2393 -30.7741 -30.7741 -30.7410 -30.7410 -30.7243 -30.7243 -30.7242 -30.7242 -23.0053 -23.0053 -22.9934 -22.9934 -22.9783 -22.9783 -22.9495 -22.9495 -22.3786 -22.3786 -22.3691 -22.3691 -22.3642 -22.3642 -22.3377 -22.3377 -22.3239 -22.3239 -22.3017 -22.3017 -22.2939 -22.2939 -22.2763 -22.2763 -12.4373 -12.4373 -12.0052 -12.0052 -11.9002 -11.9002 -11.7825 -11.7825 -10.9850 -10.9850 -10.8029 -10.8029 -10.6043 -10.6043 -10.5240 -10.5240 -10.4615 -10.4615 -10.3540 -10.3540 -10.2965 -10.2965 -10.2638 -10.2638 -7.1359 -7.1359 -6.8714 -6.8714 -6.7449 -6.7449 -6.6369 -6.6369 -6.5280 -6.5280 -6.3065 -6.3065 -6.3026 -6.3026 -6.1291 -6.1291 -6.1183 -6.1183 -6.0641 -6.0641 -5.9794 -5.9794 -5.9542 -5.9542 -5.9348 -5.9348 -5.6582 -5.6582 5.5133 5.5133 5.5631 5.5631 5.6145 5.6145 5.7297 5.7297 5.7527 5.7527 5.9374 5.9374 5.9494 5.9494 6.0845 6.0845 6.1233 6.1233 6.1764 6.1764 6.2553 6.2553 6.2928 6.2928 6.4093 6.4093 6.6236 6.6236 6.7128 6.7128 6.8296 6.8296 7.0175 7.0175 7.0892 7.0892 7.2087 7.2087 7.2528 7.2528 7.2994 7.2994 7.5981 7.5981 7.6014 7.6014 7.6372 7.6372 7.6606 7.6606 7.9312 7.9312 8.0273 8.0273 8.0720 8.0720 8.4244 8.4244 8.4773 8.4773 8.5109 8.5109 8.5441 8.5441 8.8562 8.8562 8.8720 8.8720 8.8743 8.8743 9.0391 9.0391 9.0714 9.0714 9.2098 9.2098 9.2202 9.2202 9.2941 9.2941 9.5526 9.5526 9.5802 9.5802 13.1631 13.1631 13.1882 13.1882 13.3074 13.3074 13.3277 13.3277 13.3528 13.3528 13.4151 13.4151 13.5087 13.5087 13.7393 13.7393 13.7961 13.7961 14.0490 14.0490 14.1462 14.1462 14.2516 14.2516 14.8204 14.8204 14.8406 14.8406 14.8597 14.8597 15.1980 15.1980 15.2334 15.2334 15.7790 15.7790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21020 PWs) bands (ev): -46.2463 -46.2463 -46.2416 -46.2416 -46.2393 -46.2393 -46.2393 -46.2393 -30.7741 -30.7741 -30.7409 -30.7409 -30.7243 -30.7243 -30.7243 -30.7243 -23.0069 -23.0069 -22.9901 -22.9901 -22.9799 -22.9799 -22.9494 -22.9494 -22.3838 -22.3838 -22.3720 -22.3720 -22.3485 -22.3485 -22.3323 -22.3323 -22.3321 -22.3321 -22.3102 -22.3102 -22.2965 -22.2965 -22.2698 -22.2698 -12.4396 -12.4396 -11.9858 -11.9858 -11.9178 -11.9178 -11.7825 -11.7825 -10.9884 -10.9884 -10.7777 -10.7777 -10.6373 -10.6373 -10.4994 -10.4994 -10.4599 -10.4599 -10.4143 -10.4143 -10.2729 -10.2729 -10.2407 -10.2407 -7.0823 -7.0823 -6.9388 -6.9388 -6.8233 -6.8233 -6.5348 -6.5348 -6.5280 -6.5280 -6.2924 -6.2924 -6.2908 -6.2908 -6.1348 -6.1348 -6.1307 -6.1307 -6.1134 -6.1134 -5.9630 -5.9630 -5.9404 -5.9404 -5.9305 -5.9305 -5.6619 -5.6619 5.5178 5.5178 5.5432 5.5432 5.5464 5.5464 5.7818 5.7818 5.7921 5.7921 6.0514 6.0514 6.0520 6.0520 6.0667 6.0667 6.1466 6.1466 6.1570 6.1570 6.2066 6.2066 6.2647 6.2647 6.2720 6.2720 6.6633 6.6633 6.6649 6.6649 6.8569 6.8569 6.8634 6.8634 6.8925 6.8925 7.2653 7.2653 7.3113 7.3113 7.4543 7.4543 7.5191 7.5191 7.5623 7.5623 7.9410 7.9410 7.9427 7.9427 7.9716 7.9716 8.1285 8.1285 8.1447 8.1447 8.1731 8.1731 8.1744 8.1744 8.2712 8.2712 8.5820 8.5820 8.6569 8.6569 8.6736 8.6736 9.0964 9.0964 9.0964 9.0964 9.1113 9.1113 9.3487 9.3487 9.3813 9.3813 9.3890 9.3890 9.4797 9.4797 9.5089 9.5089 13.1103 13.1103 13.1294 13.1294 13.2604 13.2604 13.4515 13.4515 13.4736 13.4736 13.4939 13.4939 13.5112 13.5112 13.6009 13.6009 13.6116 13.6116 14.1379 14.1379 14.1513 14.1513 14.2697 14.2697 14.7259 14.7259 14.8473 14.8473 14.8556 14.8556 15.4021 15.4021 15.4306 15.4306 15.6424 15.6425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20986 PWs) bands (ev): -46.2456 -46.2456 -46.2423 -46.2423 -46.2393 -46.2393 -46.2393 -46.2393 -30.7693 -30.7693 -30.7458 -30.7458 -30.7243 -30.7243 -30.7243 -30.7243 -23.0038 -23.0038 -22.9927 -22.9927 -22.9753 -22.9753 -22.9533 -22.9533 -22.3774 -22.3774 -22.3677 -22.3677 -22.3556 -22.3556 -22.3321 -22.3321 -22.3305 -22.3305 -22.3060 -22.3060 -22.2980 -22.2980 -22.2796 -22.2796 -12.3689 -12.3689 -12.0559 -12.0559 -11.8874 -11.8874 -11.8004 -11.8004 -10.9829 -10.9829 -10.8499 -10.8499 -10.5919 -10.5919 -10.5024 -10.5024 -10.4752 -10.4752 -10.3771 -10.3771 -10.3092 -10.3092 -10.2748 -10.2748 -7.0097 -7.0097 -6.7650 -6.7650 -6.6772 -6.6772 -6.5331 -6.5331 -6.5175 -6.5175 -6.2894 -6.2894 -6.2525 -6.2525 -6.2399 -6.2399 -6.1286 -6.1286 -6.1104 -6.1104 -6.0174 -6.0174 -6.0025 -6.0025 -5.9814 -5.9814 -5.8124 -5.8124 5.6108 5.6108 5.6167 5.6167 5.7836 5.7836 5.8071 5.8071 5.8515 5.8515 6.0076 6.0076 6.0309 6.0309 6.1385 6.1385 6.1614 6.1614 6.1874 6.1874 6.2499 6.2499 6.3926 6.3926 6.4218 6.4218 6.6060 6.6060 6.6305 6.6305 6.7303 6.7303 6.8947 6.8947 6.9152 6.9152 7.1006 7.1006 7.1650 7.1650 7.2984 7.2984 7.3668 7.3668 7.5328 7.5328 7.7387 7.7387 7.7583 7.7583 7.9676 7.9676 8.0622 8.0622 8.0756 8.0756 8.1528 8.1528 8.3748 8.3748 8.5090 8.5090 8.5747 8.5747 8.7276 8.7276 8.7685 8.7685 8.9018 8.9018 9.0358 9.0358 9.1302 9.1302 9.2153 9.2153 9.2445 9.2445 9.3011 9.3011 9.5314 9.5314 9.7043 9.7043 13.1664 13.1664 13.2628 13.2628 13.2936 13.2936 13.3803 13.3803 13.4439 13.4439 13.4608 13.4608 13.5367 13.5367 13.7160 13.7160 13.8057 13.8057 14.0598 14.0598 14.1713 14.1713 14.2818 14.2818 14.7508 14.7508 14.8075 14.8075 15.0600 15.0600 15.2737 15.2737 15.4270 15.4270 15.7456 15.7456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21004 PWs) bands (ev): -46.2439 -46.2439 -46.2439 -46.2439 -46.2393 -46.2393 -46.2393 -46.2393 -30.7576 -30.7576 -30.7576 -30.7576 -30.7243 -30.7243 -30.7243 -30.7243 -22.9980 -22.9980 -22.9980 -22.9980 -22.9639 -22.9639 -22.9639 -22.9639 -22.3712 -22.3712 -22.3712 -22.3712 -22.3353 -22.3353 -22.3353 -22.3353 -22.3286 -22.3286 -22.3285 -22.3285 -22.2891 -22.2891 -22.2891 -22.2891 -12.2063 -12.2063 -12.2063 -12.2063 -11.8437 -11.8437 -11.8437 -11.8437 -10.9417 -10.9417 -10.9417 -10.9417 -10.5403 -10.5403 -10.5403 -10.5403 -10.4306 -10.4306 -10.4306 -10.4306 -10.3041 -10.3041 -10.3041 -10.3041 -6.7826 -6.7826 -6.7826 -6.7826 -6.5129 -6.5129 -6.5129 -6.5129 -6.3180 -6.3180 -6.3180 -6.3180 -6.2560 -6.2560 -6.2560 -6.2560 -6.1250 -6.1250 -6.1250 -6.1250 -6.1190 -6.1190 -6.1190 -6.1190 -6.0421 -6.0421 -6.0421 -6.0421 5.7678 5.7678 5.7678 5.7678 5.8925 5.8925 5.8925 5.8925 5.9365 5.9365 5.9365 5.9365 6.1976 6.1976 6.1976 6.1976 6.2929 6.2929 6.2929 6.2929 6.3187 6.3187 6.3187 6.3187 6.5683 6.5683 6.5683 6.5683 6.5899 6.5899 6.5899 6.5899 6.7192 6.7192 6.7192 6.7192 6.8970 6.8970 6.8970 6.8970 7.2153 7.2153 7.2153 7.2153 7.6648 7.6648 7.6648 7.6648 8.0577 8.0577 8.0577 8.0577 8.0983 8.0983 8.0983 8.0983 8.2295 8.2295 8.2295 8.2295 8.3887 8.3887 8.3887 8.3887 8.7800 8.7800 8.7800 8.7800 8.8027 8.8027 8.8027 8.8027 9.0447 9.0447 9.0447 9.0447 9.2528 9.2528 9.2528 9.2528 9.8146 9.8146 9.8146 9.8146 13.3552 13.3552 13.3552 13.3552 13.3699 13.3699 13.3699 13.3699 13.4525 13.4525 13.4525 13.4525 13.6482 13.6482 13.6482 13.6482 13.7863 13.7863 13.7863 13.7863 14.3229 14.3229 14.3229 14.3229 14.6972 14.6972 14.6972 14.6972 15.3921 15.3921 15.3921 15.3921 15.6519 15.6519 15.6519 15.6519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20986 PWs) bands (ev): -46.2456 -46.2456 -46.2423 -46.2423 -46.2393 -46.2393 -46.2393 -46.2393 -30.7693 -30.7693 -30.7458 -30.7458 -30.7243 -30.7243 -30.7243 -30.7243 -23.0038 -23.0038 -22.9927 -22.9927 -22.9753 -22.9753 -22.9533 -22.9533 -22.3774 -22.3774 -22.3677 -22.3677 -22.3556 -22.3556 -22.3321 -22.3321 -22.3304 -22.3304 -22.3060 -22.3060 -22.2980 -22.2980 -22.2796 -22.2796 -12.3689 -12.3689 -12.0559 -12.0559 -11.8874 -11.8874 -11.8004 -11.8004 -10.9829 -10.9829 -10.8499 -10.8499 -10.5919 -10.5919 -10.5024 -10.5024 -10.4752 -10.4752 -10.3771 -10.3771 -10.3092 -10.3092 -10.2748 -10.2748 -7.0097 -7.0097 -6.7650 -6.7650 -6.6772 -6.6772 -6.5331 -6.5331 -6.5175 -6.5175 -6.2894 -6.2894 -6.2525 -6.2525 -6.2399 -6.2399 -6.1286 -6.1286 -6.1104 -6.1104 -6.0174 -6.0174 -6.0025 -6.0025 -5.9814 -5.9814 -5.8124 -5.8124 5.6108 5.6108 5.6167 5.6167 5.7836 5.7836 5.8071 5.8071 5.8515 5.8515 6.0076 6.0076 6.0309 6.0309 6.1385 6.1385 6.1614 6.1614 6.1874 6.1874 6.2499 6.2499 6.3926 6.3926 6.4218 6.4218 6.6060 6.6060 6.6305 6.6305 6.7303 6.7303 6.8947 6.8947 6.9152 6.9152 7.1006 7.1006 7.1650 7.1650 7.2984 7.2984 7.3668 7.3668 7.5328 7.5328 7.7387 7.7387 7.7583 7.7583 7.9676 7.9676 8.0622 8.0622 8.0756 8.0756 8.1528 8.1528 8.3748 8.3748 8.5090 8.5090 8.5747 8.5747 8.7276 8.7276 8.7685 8.7685 8.9018 8.9018 9.0358 9.0358 9.1302 9.1302 9.2153 9.2153 9.2445 9.2445 9.3011 9.3011 9.5314 9.5314 9.7043 9.7043 13.1664 13.1664 13.2628 13.2628 13.2936 13.2936 13.3803 13.3803 13.4439 13.4439 13.4609 13.4609 13.5367 13.5367 13.7160 13.7160 13.8057 13.8057 14.0598 14.0598 14.1713 14.1713 14.2818 14.2818 14.7508 14.7508 14.8075 14.8075 15.0600 15.0600 15.2737 15.2737 15.4270 15.4270 15.7456 15.7456 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20967 PWs) bands (ev): -46.2463 -46.2463 -46.2416 -46.2416 -46.2393 -46.2393 -46.2393 -46.2393 -30.7741 -30.7741 -30.7409 -30.7409 -30.7243 -30.7243 -30.7242 -30.7242 -23.0053 -23.0053 -22.9934 -22.9934 -22.9783 -22.9783 -22.9495 -22.9495 -22.3785 -22.3785 -22.3691 -22.3691 -22.3642 -22.3642 -22.3377 -22.3377 -22.3239 -22.3239 -22.3017 -22.3017 -22.2939 -22.2939 -22.2763 -22.2763 -12.4373 -12.4373 -12.0052 -12.0052 -11.9002 -11.9002 -11.7825 -11.7825 -10.9850 -10.9850 -10.8029 -10.8029 -10.6043 -10.6043 -10.5240 -10.5240 -10.4615 -10.4615 -10.3540 -10.3540 -10.2965 -10.2965 -10.2638 -10.2638 -7.1359 -7.1359 -6.8714 -6.8714 -6.7449 -6.7449 -6.6369 -6.6369 -6.5280 -6.5280 -6.3065 -6.3065 -6.3026 -6.3026 -6.1291 -6.1291 -6.1183 -6.1183 -6.0641 -6.0641 -5.9794 -5.9794 -5.9542 -5.9542 -5.9348 -5.9348 -5.6582 -5.6582 5.5133 5.5133 5.5631 5.5631 5.6145 5.6145 5.7297 5.7297 5.7527 5.7527 5.9374 5.9374 5.9494 5.9494 6.0845 6.0845 6.1233 6.1233 6.1764 6.1764 6.2553 6.2553 6.2928 6.2928 6.4093 6.4093 6.6236 6.6236 6.7128 6.7128 6.8296 6.8296 7.0175 7.0175 7.0892 7.0892 7.2087 7.2087 7.2528 7.2528 7.2994 7.2994 7.5981 7.5981 7.6014 7.6014 7.6372 7.6372 7.6606 7.6606 7.9312 7.9312 8.0273 8.0273 8.0720 8.0720 8.4244 8.4244 8.4773 8.4773 8.5109 8.5109 8.5441 8.5441 8.8562 8.8562 8.8720 8.8720 8.8743 8.8743 9.0391 9.0391 9.0714 9.0714 9.2098 9.2098 9.2202 9.2202 9.2941 9.2941 9.5526 9.5526 9.5802 9.5802 13.1631 13.1631 13.1882 13.1882 13.3074 13.3074 13.3277 13.3277 13.3528 13.3528 13.4151 13.4151 13.5087 13.5087 13.7393 13.7393 13.7961 13.7961 14.0490 14.0490 14.1462 14.1462 14.2516 14.2516 14.8204 14.8204 14.8406 14.8406 14.8597 14.8597 15.1980 15.1980 15.2334 15.2334 15.7789 15.7790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21000 PWs) bands (ev): -46.2439 -46.2439 -46.2439 -46.2439 -46.2393 -46.2393 -46.2393 -46.2393 -30.7576 -30.7576 -30.7576 -30.7576 -30.7243 -30.7243 -30.7243 -30.7243 -23.0021 -23.0021 -22.9918 -22.9918 -22.9711 -22.9711 -22.9587 -22.9587 -22.3764 -22.3764 -22.3545 -22.3545 -22.3541 -22.3541 -22.3479 -22.3479 -22.3144 -22.3144 -22.3075 -22.3075 -22.3072 -22.3072 -22.2866 -22.2866 -12.2314 -12.2314 -12.1756 -12.1756 -11.8735 -11.8735 -11.8208 -11.8208 -10.9797 -10.9797 -10.8969 -10.8969 -10.5555 -10.5555 -10.5456 -10.5456 -10.4124 -10.4124 -10.3979 -10.3979 -10.3637 -10.3637 -10.2811 -10.2811 -6.7906 -6.7906 -6.7573 -6.7573 -6.5421 -6.5421 -6.5252 -6.5252 -6.3280 -6.3280 -6.2987 -6.2987 -6.2440 -6.2440 -6.2283 -6.2283 -6.1651 -6.1651 -6.1584 -6.1584 -6.0792 -6.0792 -6.0784 -6.0784 -6.0638 -6.0638 -6.0520 -6.0520 5.7448 5.7448 5.7484 5.7484 5.8575 5.8575 5.8583 5.8583 5.9223 5.9223 5.9334 5.9334 6.2187 6.2187 6.2224 6.2224 6.2481 6.2481 6.2563 6.2563 6.3371 6.3371 6.3381 6.3381 6.5828 6.5828 6.6055 6.6055 6.6727 6.6727 6.6760 6.6760 6.7983 6.7983 6.8019 6.8019 7.0041 7.0041 7.0126 7.0126 7.1484 7.1484 7.1534 7.1534 7.5898 7.5898 7.5976 7.5976 7.7803 7.7803 7.7808 7.7808 7.8994 7.8994 7.9157 7.9157 8.1803 8.1803 8.1839 8.1839 8.6812 8.6812 8.6817 8.6817 8.7545 8.7545 8.7597 8.7597 8.9774 8.9774 8.9841 8.9841 9.1423 9.1423 9.1472 9.1472 9.3224 9.3224 9.3311 9.3311 9.6044 9.6044 9.6112 9.6112 13.1786 13.1786 13.1869 13.1869 13.3978 13.3978 13.4135 13.4135 13.4570 13.4570 13.4628 13.4628 13.6849 13.6849 13.6916 13.6916 14.0037 14.0037 14.0196 14.0196 14.2146 14.2146 14.2210 14.2210 14.8249 14.8249 14.8370 14.8370 15.1574 15.1574 15.1786 15.1786 15.6618 15.6618 15.6686 15.6686 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.0606 ev ! total energy = -1252.64957119 Ry Harris-Foulkes estimate = -1252.64957119 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -353.00378228 Ry hartree contribution = 271.92516723 Ry xc contribution = -234.48938702 Ry ewald contribution = -937.08156912 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 19 iterations Writing output data file Y2Ti2O7.save init_run : 14.30s CPU 9.53s WALL ( 1 calls) electrons : 943.76s CPU 716.79s WALL ( 1 calls) Called by init_run: wfcinit : 12.71s CPU 8.61s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 749.50s CPU 614.03s WALL ( 19 calls) sum_band : 182.76s CPU 96.17s WALL ( 19 calls) v_of_rho : 0.54s CPU 0.28s WALL ( 20 calls) v_h : 0.05s CPU 0.02s WALL ( 20 calls) v_xc : 0.50s CPU 0.25s WALL ( 20 calls) newd : 10.34s CPU 5.92s WALL ( 20 calls) mix_rho : 0.62s CPU 0.32s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.95s CPU 1.54s WALL ( 507 calls) cegterg : 717.21s CPU 597.12s WALL ( 247 calls) Called by sum_band: sum_band:bec : 6.14s CPU 3.12s WALL ( 247 calls) addusdens : 4.12s CPU 2.84s WALL ( 19 calls) Called by *egterg: h_psi : 436.46s CPU 315.79s WALL ( 1546 calls) s_psi : 28.52s CPU 28.46s WALL ( 1546 calls) g_psi : 0.86s CPU 0.92s WALL ( 1286 calls) cdiaghg : 153.04s CPU 155.46s WALL ( 1533 calls) cegterg:over : 35.35s CPU 35.26s WALL ( 1286 calls) cegterg:upda : 32.59s CPU 33.39s WALL ( 1286 calls) cegterg:last : 14.22s CPU 14.28s WALL ( 272 calls) cdiaghg:chol : 10.14s CPU 10.46s WALL ( 1533 calls) cdiaghg:inve : 7.86s CPU 7.98s WALL ( 1533 calls) cdiaghg:para : 15.05s CPU 15.18s WALL ( 3066 calls) Called by h_psi: h_psi:vloc : 372.60s CPU 252.60s WALL ( 1546 calls) h_psi:vnl : 60.59s CPU 60.74s WALL ( 1546 calls) add_vuspsi : 30.25s CPU 30.33s WALL ( 1546 calls) General routines calbec : 61.52s CPU 46.34s WALL ( 1793 calls) fft : 1.42s CPU 0.74s WALL ( 604 calls) ffts : 0.34s CPU 0.19s WALL ( 156 calls) fftw : 481.19s CPU 303.09s WALL ( 694376 calls) interpolate : 0.65s CPU 0.35s WALL ( 156 calls) Parallel routines fft_scatter : 121.72s CPU 92.07s WALL ( 695136 calls) PWSCF : 16m 7.40s CPU 12m25.67s WALL This run was terminated on: 20:21:24 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=