Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:24:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 19 5 1603 1567 243 Max 21 20 6 1612 1591 262 Sum 703 685 199 57825 56799 9073 bravais-lattice index = 14 lattice parameter (alat) = 5.6125 a.u. unit-cell volume = 587.6854 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 5.612486 celldm(2)= 1.000000 celldm(3)= 3.838384 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 3.838384 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.260526 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0868421), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0868421), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0868421), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0868421), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0868421), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0868421), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0868421), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0868421), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0868421), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0868421), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0868421), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0868421), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0868421), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0868421), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0868421), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0868421), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0868421), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0868421), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0868421), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 57825 G-vectors FFT dimensions: ( 36, 36, 125) Smooth grid: 56799 G-vectors FFT dimensions: ( 32, 32, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 422, 88) NL pseudopotentials 0.62 Mb ( 211, 192) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1605) G-vector shells 0.01 Mb ( 767) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.27 Mb ( 422, 352) Each subspace H/S matrix 0.12 Mb ( 88, 88) Each matrix 0.52 Mb ( 192, 2, 88) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 73.99670, renormalised to 74.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 42.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 10.0 secs total energy = -709.87603631 Ry Harris-Foulkes estimate = -719.11890166 Ry estimated scf accuracy < 10.85049016 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 22.5 secs total energy = -700.28540936 Ry Harris-Foulkes estimate = -754.44524012 Ry estimated scf accuracy < 314.76866695 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 34.1 secs total energy = -712.02321036 Ry Harris-Foulkes estimate = -723.78999678 Ry estimated scf accuracy < 48.55112198 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 42.5 secs total energy = -717.79199360 Ry Harris-Foulkes estimate = -717.83506091 Ry estimated scf accuracy < 0.39179275 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.6 total cpu time spent up to now is 47.9 secs total energy = -717.76982996 Ry Harris-Foulkes estimate = -717.82102573 Ry estimated scf accuracy < 2.45889097 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 52.9 secs total energy = -717.74579295 Ry Harris-Foulkes estimate = -717.80273140 Ry estimated scf accuracy < 0.29982521 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.4 secs total energy = -717.74394706 Ry Harris-Foulkes estimate = -717.75893517 Ry estimated scf accuracy < 0.07859955 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.6 total cpu time spent up to now is 64.7 secs total energy = -717.75128666 Ry Harris-Foulkes estimate = -717.75238006 Ry estimated scf accuracy < 0.01548786 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-05, avg # of iterations = 5.3 total cpu time spent up to now is 72.6 secs total energy = -717.75374004 Ry Harris-Foulkes estimate = -717.75443987 Ry estimated scf accuracy < 0.00395136 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-06, avg # of iterations = 1.8 total cpu time spent up to now is 78.0 secs total energy = -717.75388352 Ry Harris-Foulkes estimate = -717.75402349 Ry estimated scf accuracy < 0.00096292 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 4.4 total cpu time spent up to now is 85.3 secs total energy = -717.75398693 Ry Harris-Foulkes estimate = -717.75404982 Ry estimated scf accuracy < 0.00050866 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 1.2 total cpu time spent up to now is 90.4 secs total energy = -717.75399820 Ry Harris-Foulkes estimate = -717.75401979 Ry estimated scf accuracy < 0.00010564 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-07, avg # of iterations = 3.5 total cpu time spent up to now is 97.1 secs total energy = -717.75401118 Ry Harris-Foulkes estimate = -717.75401623 Ry estimated scf accuracy < 0.00001644 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-08, avg # of iterations = 2.7 total cpu time spent up to now is 103.1 secs total energy = -717.75401272 Ry Harris-Foulkes estimate = -717.75401325 Ry estimated scf accuracy < 0.00000217 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 3.7 total cpu time spent up to now is 110.8 secs total energy = -717.75401349 Ry Harris-Foulkes estimate = -717.75401370 Ry estimated scf accuracy < 0.00000155 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 1.2 total cpu time spent up to now is 115.9 secs total energy = -717.75401355 Ry Harris-Foulkes estimate = -717.75401366 Ry estimated scf accuracy < 0.00000504 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-09, avg # of iterations = 1.0 total cpu time spent up to now is 120.9 secs total energy = -717.75401360 Ry Harris-Foulkes estimate = -717.75401361 Ry estimated scf accuracy < 0.00000005 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 4.2 total cpu time spent up to now is 129.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7015 PWs) bands (ev): -60.7652 -60.7652 -60.7642 -60.7642 -32.7896 -32.7896 -32.7893 -32.7893 -31.8687 -31.8687 -31.8683 -31.8683 -31.7240 -31.7240 -31.7227 -31.7227 -9.5634 -9.5634 -9.4310 -9.4310 -8.2702 -8.2702 -8.0742 -8.0742 2.5933 2.5933 3.7085 3.7085 4.8716 4.8716 5.0147 5.0147 5.0232 5.0232 5.1386 5.1386 5.1439 5.1439 6.6283 6.6283 6.9450 6.9450 7.0270 7.0270 7.2534 7.2534 7.2921 7.2921 7.8501 7.8501 7.8841 7.8841 8.6074 8.6074 8.6319 8.6319 8.8540 8.8540 8.8602 8.8602 8.9698 8.9698 9.0987 9.0987 9.6334 9.6334 9.7390 9.7390 10.7475 10.7475 10.7491 10.7491 10.7578 10.7578 10.7644 10.7644 11.1026 11.1026 11.7939 11.7939 13.2426 13.2426 13.9670 13.9670 13.9779 13.9779 14.0115 14.0115 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 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 0.0868 ( 7010 PWs) bands (ev): -60.7655 -60.7655 -60.7633 -60.7633 -32.7896 -32.7896 -32.7892 -32.7892 -31.8686 -31.8686 -31.8682 -31.8682 -31.7241 -31.7241 -31.7226 -31.7226 -9.5336 -9.5336 -9.4677 -9.4677 -8.2178 -8.2178 -8.1202 -8.1202 2.7808 2.7808 3.2805 3.2805 5.0437 5.0437 5.0515 5.0515 5.1048 5.1048 5.1111 5.1111 5.4262 5.4262 6.2311 6.2311 6.9869 6.9869 7.0185 7.0185 7.3724 7.3724 7.4139 7.4139 7.6592 7.6592 7.6985 7.6985 8.6195 8.6195 8.6290 8.6290 8.8555 8.8555 8.8585 8.8585 9.1757 9.1757 9.2895 9.2895 9.4947 9.4947 9.6005 9.6005 10.7554 10.7554 10.7558 10.7558 10.7580 10.7580 10.7621 10.7621 11.3395 11.3395 11.6896 11.6896 13.3242 13.3242 13.6765 13.6765 14.0155 14.0155 14.0258 14.0258 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 0.9969 0.9969 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 7042 PWs) bands (ev): -60.7638 -60.7638 -60.7627 -60.7627 -32.7998 -32.7998 -32.7994 -32.7994 -31.8849 -31.8849 -31.8846 -31.8846 -31.7241 -31.7241 -31.7227 -31.7227 -9.4436 -9.4436 -9.3102 -9.3102 -8.2797 -8.2797 -8.0897 -8.0897 2.7557 2.7557 3.8608 3.8608 4.2616 4.2616 4.7177 4.7177 5.0938 5.0938 5.2235 5.2235 5.8357 5.8357 6.7435 6.7435 6.7722 6.7722 6.9465 6.9465 7.1053 7.1053 7.2156 7.2156 7.6325 7.6325 7.6778 7.6778 8.6203 8.6203 8.6311 8.6311 8.8857 8.8857 8.8871 8.8871 8.9605 8.9605 9.0901 9.0901 9.4687 9.4687 9.5956 9.5956 10.7969 10.7969 10.8825 10.8825 10.9498 10.9498 11.0040 11.0040 11.1571 11.1571 11.8065 11.8065 13.2311 13.2311 13.4351 13.4351 13.8600 13.8600 13.9198 13.9198 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0868 ( 7047 PWs) bands (ev): -60.7637 -60.7637 -60.7631 -60.7631 -32.7998 -32.7998 -32.7995 -32.7995 -31.8850 -31.8850 -31.8847 -31.8847 -31.7240 -31.7240 -31.7227 -31.7227 -9.4137 -9.4137 -9.3476 -9.3476 -8.2283 -8.2283 -8.1338 -8.1338 2.9304 2.9304 3.3995 3.3995 4.5635 4.5635 4.7004 4.7004 5.1230 5.1230 5.1873 5.1873 6.0706 6.0706 6.5745 6.5745 6.7891 6.7891 6.8223 6.8223 7.2194 7.2194 7.3165 7.3165 7.4760 7.4760 7.5491 7.5491 8.6238 8.6238 8.6292 8.6292 8.8844 8.8844 8.8849 8.8849 9.1075 9.1075 9.2337 9.2337 9.3567 9.3567 9.4833 9.4833 10.8153 10.8153 10.8544 10.8544 10.9602 10.9602 10.9890 10.9890 11.3740 11.3740 11.6913 11.6913 13.2963 13.2963 13.4076 13.4076 13.9192 13.9193 13.9648 13.9648 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 0.9619 0.9619 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 7082 PWs) bands (ev): -60.7594 -60.7594 -60.7572 -60.7572 -32.8264 -32.8264 -32.8260 -32.8260 -31.9257 -31.9257 -31.9251 -31.9251 -31.7226 -31.7226 -31.7212 -31.7212 -9.1307 -9.1307 -8.9948 -8.9948 -8.3044 -8.3044 -8.1291 -8.1291 3.1680 3.1680 3.8235 3.8235 4.1955 4.1955 4.3666 4.3666 5.2717 5.2717 5.4245 5.4245 5.7673 5.7673 5.8187 5.8187 6.2404 6.2404 6.7784 6.7784 7.1486 7.1486 7.2001 7.2001 7.8191 7.8191 7.8651 7.8651 8.6550 8.6550 8.6642 8.6642 8.9851 8.9851 9.0093 9.0093 9.0244 9.0244 9.1235 9.1235 9.2270 9.2270 9.4370 9.4370 10.7587 10.7587 10.9527 10.9527 11.2864 11.2864 11.3473 11.3473 11.3904 11.3904 11.8102 11.8102 12.5610 12.5610 13.4777 13.4777 13.5864 13.5864 13.8498 13.8498 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 0.9999 0.9999 0.9944 0.9944 0.8830 0.8830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0868 ( 7088 PWs) bands (ev): -60.7593 -60.7593 -60.7578 -60.7578 -32.8264 -32.8264 -32.8261 -32.8261 -31.9256 -31.9256 -31.9253 -31.9253 -31.7227 -31.7227 -31.7212 -31.7212 -9.1014 -9.1014 -9.0344 -9.0344 -8.2551 -8.2551 -8.1683 -8.1683 3.2921 3.2921 3.5977 3.5977 4.2838 4.2838 4.3515 4.3515 5.3046 5.3046 5.3808 5.3808 5.7566 5.7566 5.7935 5.7935 6.4888 6.4888 6.8797 6.8797 6.9229 6.9229 7.0880 7.0880 7.8543 7.8543 7.8874 7.8874 8.6652 8.6652 8.6672 8.6672 9.0073 9.0073 9.0217 9.0217 9.0350 9.0350 9.1473 9.1473 9.1943 9.1943 9.3568 9.3568 10.8075 10.8075 10.8986 10.8986 11.3053 11.3053 11.3426 11.3426 11.4902 11.4902 11.6978 11.6978 12.7293 12.7293 13.0888 13.0888 13.8963 13.8963 13.9825 13.9825 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 0.9997 0.9997 0.9961 0.9961 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 7082 PWs) bands (ev): -60.7511 -60.7511 -60.7494 -60.7494 -32.8583 -32.8583 -32.8579 -32.8579 -31.9701 -31.9701 -31.9697 -31.9697 -31.7189 -31.7189 -31.7175 -31.7175 -8.7626 -8.7626 -8.6234 -8.6234 -8.3265 -8.3265 -8.1668 -8.1668 3.4503 3.4503 3.8216 3.8216 3.9403 3.9403 4.5525 4.5525 4.9428 4.9428 5.2331 5.2331 5.4308 5.4308 5.6131 5.6131 6.1063 6.1063 6.5026 6.5026 6.8086 6.8086 6.8810 6.8810 8.0373 8.0373 8.1062 8.1062 8.9050 8.9050 9.0219 9.0219 9.0647 9.0647 9.1786 9.1786 9.2171 9.2171 9.2651 9.2651 9.3845 9.3845 9.4687 9.4687 10.6501 10.6501 10.8949 10.8949 11.4575 11.4575 11.5170 11.5170 11.6446 11.6446 11.7731 11.7731 12.3291 12.3291 13.4970 13.4970 13.5996 13.5996 13.8889 13.8889 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 0.0515 0.0515 0.0007 0.0007 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 0.3849 0.0868 ( 7108 PWs) bands (ev): -60.7521 -60.7521 -60.7512 -60.7512 -32.8584 -32.8584 -32.8581 -32.8581 -31.9703 -31.9703 -31.9700 -31.9700 -31.7192 -31.7192 -31.7178 -31.7178 -8.7356 -8.7356 -8.6690 -8.6690 -8.2759 -8.2759 -8.1990 -8.1990 3.5018 3.5018 3.6465 3.6465 4.1784 4.1784 4.4535 4.4535 4.9630 4.9630 5.0927 5.0927 5.4682 5.4682 5.5571 5.5571 6.3461 6.3461 6.6016 6.6016 6.6793 6.6793 6.7886 6.7886 8.0625 8.0625 8.0962 8.0962 8.8935 8.8935 8.9514 8.9514 9.1231 9.1231 9.1919 9.1919 9.2362 9.2362 9.2971 9.2971 9.3492 9.3492 9.4271 9.4271 10.7294 10.7294 10.8521 10.8521 11.4675 11.4675 11.4991 11.4991 11.6515 11.6515 11.7105 11.7105 12.5101 12.5101 12.9513 12.9513 13.9305 13.9305 14.0211 14.0211 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 0.0255 0.0255 0.0026 0.0026 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 0.5132-0.0000 ( 7130 PWs) bands (ev): -60.7481 -60.7481 -60.7474 -60.7474 -32.8805 -32.8805 -32.8803 -32.8803 -31.9984 -31.9984 -31.9983 -31.9983 -31.7165 -31.7165 -31.7150 -31.7150 -8.5452 -8.5452 -8.4032 -8.4032 -8.3048 -8.3048 -8.1548 -8.1548 3.3095 3.3095 3.5270 3.5270 4.0686 4.0686 4.6135 4.6135 4.7210 4.7210 5.4780 5.4780 5.4942 5.4942 5.6781 5.6781 5.7826 5.7826 6.3334 6.3334 6.4036 6.4036 6.7807 6.7807 8.0101 8.0101 8.0576 8.0576 8.8010 8.8010 9.0817 9.0817 9.1800 9.1800 9.3196 9.3196 9.3678 9.3678 9.4393 9.4393 9.5882 9.5882 10.1403 10.1403 10.8006 10.8006 10.8815 10.8815 11.4762 11.4762 11.4838 11.4838 11.6816 11.6816 11.7129 11.7129 12.9384 12.9384 13.6549 13.6549 13.7025 13.7025 13.9667 13.9667 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 0.0136 0.0136 0.0078 0.0078 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 0.5132 0.0868 ( 7097 PWs) bands (ev): -60.7465 -60.7465 -60.7455 -60.7455 -32.8802 -32.8802 -32.8800 -32.8800 -31.9982 -31.9982 -31.9980 -31.9980 -31.7161 -31.7161 -31.7146 -31.7146 -8.5217 -8.5217 -8.4594 -8.4594 -8.2466 -8.2466 -8.1802 -8.1802 3.3479 3.3479 3.4497 3.4497 4.2055 4.2055 4.4475 4.4475 4.8932 4.8932 5.2023 5.2023 5.5205 5.5205 5.6159 5.6159 6.0493 6.0493 6.2731 6.2731 6.5057 6.5057 6.6916 6.6916 8.0241 8.0241 8.0481 8.0481 8.8391 8.8391 8.9977 8.9977 9.1540 9.1540 9.2774 9.2774 9.3777 9.3777 9.3996 9.3996 9.8078 9.8078 10.0507 10.0507 10.8216 10.8216 10.8639 10.8639 11.4789 11.4789 11.4829 11.4829 11.6968 11.6968 11.7101 11.7101 13.0458 13.0458 13.3217 13.3217 14.0028 14.0028 14.0182 14.0182 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 0.0112 0.0112 0.0083 0.0083 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 = 0.1111 0.1925-0.0000 ( 7100 PWs) bands (ev): -60.7624 -60.7624 -60.7604 -60.7604 -32.8183 -32.8183 -32.8179 -32.8179 -31.9136 -31.9136 -31.9132 -31.9132 -31.7237 -31.7237 -31.7223 -31.7223 -9.2266 -9.2266 -9.0916 -9.0916 -8.2971 -8.2971 -8.1174 -8.1174 3.0477 3.0477 3.9120 3.9120 4.1338 4.1338 4.4192 4.4192 5.1822 5.1822 5.3217 5.3217 6.1318 6.1318 6.1905 6.1905 6.2142 6.2142 6.7747 6.7747 7.1604 7.1604 7.1793 7.1793 7.6559 7.6559 7.8229 7.8229 8.5933 8.5933 8.6043 8.6043 8.9519 8.9519 8.9927 8.9927 9.0046 9.0046 9.1037 9.1037 9.3087 9.3087 9.4333 9.4333 10.9218 10.9218 11.0448 11.0448 11.1141 11.1141 11.1519 11.1519 11.3358 11.3358 11.8084 11.8084 12.8549 12.8549 13.2656 13.2656 13.6056 13.6056 13.9491 13.9491 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 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0868 ( 7078 PWs) bands (ev): -60.7608 -60.7608 -60.7595 -60.7595 -32.8181 -32.8181 -32.8178 -32.8178 -31.9134 -31.9134 -31.9131 -31.9131 -31.7233 -31.7233 -31.7219 -31.7219 -9.1971 -9.1971 -9.1303 -9.1303 -8.2473 -8.2473 -8.1582 -8.1582 3.1913 3.1913 3.5631 3.5631 4.3259 4.3259 4.4089 4.4089 5.2139 5.2139 5.2833 5.2833 6.1127 6.1127 6.1620 6.1620 6.4763 6.4763 6.8590 6.8590 6.9375 6.9375 7.0753 7.0753 7.7075 7.7075 7.8083 7.8083 8.5940 8.5940 8.5982 8.5982 8.9787 8.9787 8.9939 8.9939 9.0532 9.0532 9.1732 9.1732 9.2294 9.2294 9.3556 9.3556 10.9640 10.9640 11.0366 11.0366 11.1076 11.1076 11.1184 11.1184 11.4855 11.4855 11.7067 11.7067 12.9669 12.9669 13.1677 13.1677 13.6968 13.6968 13.8756 13.8756 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 7094 PWs) bands (ev): -60.7544 -60.7544 -60.7526 -60.7526 -32.8471 -32.8471 -32.8467 -32.8467 -31.9558 -31.9558 -31.9554 -31.9554 -31.7212 -31.7212 -31.7197 -31.7197 -8.8814 -8.8814 -8.7433 -8.7433 -8.3238 -8.3238 -8.1590 -8.1590 3.4725 3.4725 3.7366 3.7366 4.1749 4.1749 4.4935 4.4935 5.1420 5.1420 5.1451 5.1451 5.5408 5.5408 5.6525 5.6525 6.2288 6.2288 6.3832 6.3832 6.7264 6.7264 7.0233 7.0233 8.1589 8.1589 8.2507 8.2507 8.6541 8.6541 8.7156 8.7156 8.9938 8.9938 9.0825 9.0825 9.1519 9.1519 9.2750 9.2750 9.3127 9.3127 9.3878 9.3878 10.8360 10.8360 11.0849 11.0849 11.2372 11.2372 11.4442 11.4442 11.6193 11.6193 11.7705 11.7705 12.5174 12.5174 13.1577 13.1577 13.5142 13.5142 13.8763 13.8763 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 0.1264 0.1264 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 = 0.1111 0.3208 0.0868 ( 7103 PWs) bands (ev): -60.7542 -60.7542 -60.7538 -60.7538 -32.8471 -32.8471 -32.8468 -32.8468 -31.9558 -31.9558 -31.9556 -31.9556 -31.7213 -31.7213 -31.7199 -31.7199 -8.8533 -8.8533 -8.7862 -8.7862 -8.2743 -8.2743 -8.1938 -8.1938 3.5329 3.5329 3.6625 3.6625 4.2586 4.2586 4.4199 4.4199 5.1048 5.1048 5.1223 5.1223 5.5482 5.5482 5.6152 5.6152 6.4348 6.4348 6.4721 6.4721 6.6674 6.6674 6.8582 6.8582 8.2075 8.2075 8.2475 8.2475 8.6733 8.6733 8.7085 8.7085 8.9866 8.9866 9.0509 9.0509 9.1641 9.1641 9.2621 9.2621 9.3175 9.3175 9.3641 9.3641 10.9086 10.9086 11.0298 11.0298 11.2780 11.2780 11.3745 11.3745 11.6606 11.6606 11.7292 11.7292 12.6531 12.6531 12.9517 12.9517 13.6268 13.6268 13.8000 13.8000 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 0.9603 0.9603 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 = 0.1111 0.4491-0.0000 ( 7125 PWs) bands (ev): -60.7491 -60.7491 -60.7482 -60.7482 -32.8738 -32.8738 -32.8735 -32.8735 -31.9922 -31.9922 -31.9920 -31.9920 -31.7186 -31.7186 -31.7171 -31.7171 -8.5780 -8.5780 -8.4368 -8.4368 -8.3307 -8.3307 -8.1784 -8.1784 3.5115 3.5115 3.8391 3.8391 3.9700 3.9700 4.5076 4.5076 4.7522 4.7522 5.3736 5.3736 5.4629 5.4629 5.4699 5.4699 6.1098 6.1098 6.1634 6.1634 6.4786 6.4786 6.5573 6.5573 8.1932 8.1932 8.2150 8.2150 8.8693 8.8693 8.9993 8.9993 9.0920 9.0920 9.1731 9.1731 9.2051 9.2051 9.3507 9.3507 9.5924 9.5924 9.9416 9.9416 10.8997 10.8997 10.9779 10.9779 11.4149 11.4149 11.5129 11.5129 11.6463 11.6463 11.6946 11.6946 12.6887 12.6887 13.4015 13.4015 13.6395 13.6395 13.9758 13.9758 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 0.5543 0.5543 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 k = 0.1111 0.4491 0.0868 ( 7113 PWs) bands (ev): -60.7482 -60.7482 -60.7478 -60.7478 -32.8737 -32.8737 -32.8735 -32.8735 -31.9921 -31.9921 -31.9919 -31.9919 -31.7184 -31.7184 -31.7170 -31.7170 -8.5546 -8.5546 -8.4922 -8.4922 -8.2725 -8.2725 -8.2046 -8.2046 3.5518 3.5518 3.6769 3.6769 4.1929 4.1929 4.4280 4.4280 4.8282 4.8282 5.0863 5.0863 5.4883 5.4883 5.5450 5.5450 6.2253 6.2253 6.2770 6.2770 6.4193 6.4193 6.4931 6.4931 8.1987 8.1987 8.2106 8.2106 8.8702 8.8702 8.9502 8.9502 9.1032 9.1032 9.1466 9.1466 9.2163 9.2163 9.3045 9.3045 9.7255 9.7255 9.8861 9.8861 10.9316 10.9316 10.9745 10.9745 11.4323 11.4323 11.4816 11.4816 11.6513 11.6513 11.6750 11.6750 12.8220 12.8220 13.1417 13.1417 13.7567 13.7567 13.9061 13.9061 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 0.2578 0.2578 0.0092 0.0092 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 = 0.1111 0.5774-0.0000 ( 7112 PWs) bands (ev): -60.7458 -60.7458 -60.7452 -60.7452 -32.8844 -32.8844 -32.8842 -32.8842 -32.0061 -32.0061 -32.0059 -32.0059 -31.7171 -31.7171 -31.7157 -31.7157 -8.4858 -8.4858 -8.3432 -8.3432 -8.3007 -8.3007 -8.1529 -8.1529 3.4104 3.4104 3.6032 3.6032 4.1144 4.1144 4.5857 4.5857 4.7599 4.7599 5.2935 5.2935 5.5035 5.5035 5.5371 5.5371 6.0933 6.0933 6.1209 6.1209 6.2582 6.2582 6.3718 6.3718 8.1644 8.1644 8.1714 8.1714 8.8051 8.8051 9.0272 9.0272 9.2172 9.2172 9.2363 9.2363 9.2989 9.2989 9.3797 9.3797 9.7417 9.7417 10.2209 10.2209 10.9165 10.9165 10.9870 10.9870 11.4856 11.4856 11.4950 11.4950 11.6636 11.6636 11.6766 11.6766 13.4882 13.4882 13.6528 13.6528 13.7515 13.7515 14.0262 14.0262 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 0.0068 0.0068 0.0034 0.0034 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 = 0.1111 0.5774 0.0868 ( 7113 PWs) bands (ev): -60.7458 -60.7458 -60.7453 -60.7453 -32.8844 -32.8844 -32.8842 -32.8842 -32.0062 -32.0062 -32.0060 -32.0060 -31.7171 -31.7171 -31.7156 -31.7156 -8.4646 -8.4646 -8.4065 -8.4065 -8.2361 -8.2361 -8.1755 -8.1755 3.4432 3.4432 3.5333 3.5333 4.2427 4.2427 4.4654 4.4654 4.8705 4.8705 5.1093 5.1093 5.5262 5.5262 5.5616 5.5616 6.1520 6.1520 6.1978 6.1978 6.2391 6.2391 6.3227 6.3227 8.1646 8.1646 8.1689 8.1689 8.8455 8.8455 8.9832 8.9832 9.1696 9.1696 9.2201 9.2201 9.3007 9.3007 9.3466 9.3466 9.9131 9.9131 10.1340 10.1340 10.9356 10.9356 10.9705 10.9705 11.4887 11.4887 11.4946 11.4946 11.6657 11.6657 11.6728 11.6728 13.5302 13.5302 13.6279 13.6279 13.7607 13.7607 13.9171 13.9171 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 0.0055 0.0055 0.0035 0.0035 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 = 0.2222 0.3849-0.0000 ( 7116 PWs) bands (ev): -60.7490 -60.7490 -60.7481 -60.7481 -32.8703 -32.8703 -32.8700 -32.8700 -31.9898 -31.9898 -31.9895 -31.9895 -31.7202 -31.7202 -31.7187 -31.7187 -8.5874 -8.5874 -8.4466 -8.4466 -8.3451 -8.3451 -8.1918 -8.1918 3.7703 3.7703 3.8142 3.8142 4.2448 4.2448 4.3149 4.3149 4.7778 4.7778 5.2782 5.2782 5.4649 5.4649 5.6263 5.6263 5.7581 5.7581 5.9096 5.9096 6.4536 6.4536 6.6837 6.6837 8.4854 8.4854 8.5010 8.5010 8.6642 8.6642 8.8120 8.8120 8.9376 8.9376 9.0647 9.0647 9.1512 9.1512 9.3318 9.3318 9.6229 9.6229 9.8868 9.8868 11.0871 11.0871 11.1498 11.1498 11.2306 11.2306 11.5474 11.5474 11.6308 11.6308 11.6379 11.6379 12.8665 12.8665 12.9730 12.9730 13.7049 13.7049 13.7332 13.7332 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 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 k = 0.2222 0.3849 0.0868 ( 7105 PWs) bands (ev): -60.7483 -60.7483 -60.7478 -60.7478 -32.8701 -32.8701 -32.8699 -32.8699 -31.9897 -31.9897 -31.9895 -31.9895 -31.7201 -31.7201 -31.7186 -31.7186 -8.5643 -8.5643 -8.5024 -8.5024 -8.2862 -8.2862 -8.2180 -8.2180 3.7654 3.7654 3.7843 3.7843 4.3268 4.3268 4.3483 4.3483 4.8052 4.8052 5.0353 5.0353 5.4742 5.4742 5.5602 5.5602 5.9353 5.9353 5.9642 5.9642 6.4918 6.4918 6.6206 6.6206 8.4941 8.4941 8.4994 8.4994 8.6875 8.6875 8.7656 8.7656 8.9405 8.9405 9.0343 9.0343 9.1679 9.1679 9.2820 9.2820 9.7178 9.7178 9.8424 9.8424 11.1638 11.1638 11.1963 11.1963 11.2214 11.2214 11.4259 11.4259 11.6292 11.6292 11.6360 11.6360 12.9537 12.9537 13.0004 13.0004 13.6350 13.6350 13.6491 13.6491 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 0.3569 0.3569 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 = 0.2222 0.5132-0.0000 ( 7123 PWs) bands (ev): -60.7454 -60.7454 -60.7450 -60.7450 -32.8851 -32.8851 -32.8849 -32.8849 -32.0120 -32.0120 -32.0118 -32.0118 -31.7196 -31.7196 -31.7181 -31.7181 -8.4130 -8.4130 -8.3343 -8.3343 -8.2697 -8.2697 -8.1882 -8.1882 3.7761 3.7761 4.0348 4.0348 4.0633 4.0633 4.4347 4.4347 4.7867 4.7867 5.1662 5.1662 5.2524 5.2524 5.5997 5.5997 5.6173 5.6173 5.7822 5.7822 6.2626 6.2626 6.3325 6.3325 8.4678 8.4678 8.4758 8.4758 8.8648 8.8648 8.9363 8.9363 8.9861 8.9861 9.0679 9.0679 9.1537 9.1537 9.3896 9.3896 9.8840 9.8840 10.0576 10.0576 11.0877 11.0877 11.1431 11.1431 11.5192 11.5192 11.5292 11.5292 11.5864 11.5864 11.6338 11.6338 13.2099 13.2099 13.5759 13.5759 13.7478 13.7478 13.8249 13.8249 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 0.0006 0.0006 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 k = 0.2222 0.5132 0.0868 ( 7121 PWs) bands (ev): -60.7453 -60.7453 -60.7449 -60.7449 -32.8851 -32.8851 -32.8849 -32.8849 -32.0119 -32.0119 -32.0117 -32.0117 -31.7196 -31.7196 -31.7181 -31.7181 -8.3998 -8.3998 -8.3641 -8.3641 -8.2392 -8.2392 -8.2021 -8.2021 3.7973 3.7973 3.8823 3.8823 4.2620 4.2620 4.4152 4.4152 4.8218 4.8218 5.0154 5.0154 5.2985 5.2985 5.4182 5.4182 5.7924 5.7924 5.8252 5.8252 6.2802 6.2802 6.3116 6.3116 8.4676 8.4676 8.4718 8.4718 8.8584 8.8584 8.9240 8.9240 8.9988 8.9988 9.0582 9.0582 9.1773 9.1773 9.3276 9.3276 9.9593 9.9593 10.0413 10.0413 11.0933 11.0933 11.1199 11.1199 11.5227 11.5227 11.5330 11.5330 11.5922 11.5922 11.6195 11.6195 13.3218 13.3218 13.5792 13.5792 13.6360 13.6360 13.7481 13.7481 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 0.0005 0.0005 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 k = 0.3333 0.5774-0.0000 ( 7140 PWs) bands (ev): -60.7466 -60.7466 -60.7434 -60.7434 -32.8893 -32.8893 -32.8889 -32.8889 -32.0206 -32.0206 -32.0199 -32.0199 -31.7203 -31.7203 -31.7188 -31.7188 -8.3462 -8.3462 -8.3367 -8.3367 -8.2024 -8.2024 -8.1926 -8.1926 4.0523 4.0523 4.0638 4.0638 4.3903 4.3903 4.3948 4.3948 4.7754 4.7754 4.9390 4.9390 5.0552 5.0552 5.0623 5.0623 5.7868 5.7868 5.7932 5.7932 6.0043 6.0043 6.3477 6.3477 8.6484 8.6484 8.6593 8.6593 8.8712 8.8712 8.8811 8.8811 8.9037 8.9037 9.0258 9.0258 9.0588 9.0588 9.4292 9.4292 9.9998 9.9998 10.0143 10.0143 11.0391 11.0391 11.0939 11.0939 11.5697 11.5697 11.6197 11.6197 11.6416 11.6416 11.6803 11.6803 13.4332 13.4332 13.4396 13.4396 13.7610 13.7610 13.7669 13.7669 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.0868 ( 7131 PWs) bands (ev): -60.7466 -60.7466 -60.7422 -60.7422 -32.8893 -32.8893 -32.8887 -32.8887 -32.0204 -32.0204 -32.0198 -32.0198 -31.7204 -31.7204 -31.7187 -31.7187 -8.3462 -8.3462 -8.3367 -8.3367 -8.2024 -8.2024 -8.1926 -8.1926 4.0269 4.0269 4.0377 4.0377 4.4630 4.4630 4.4699 4.4699 4.8104 4.8104 4.8912 4.8912 4.9720 4.9720 4.9813 4.9813 5.8266 5.8266 5.8323 5.8323 6.0939 6.0939 6.2643 6.2643 8.6493 8.6493 8.6541 8.6541 8.8677 8.8677 8.8724 8.8724 8.8888 8.8888 9.0123 9.0123 9.1488 9.1488 9.3632 9.3632 10.0106 10.0106 10.0254 10.0254 11.0479 11.0479 11.0860 11.0860 11.5461 11.5461 11.5927 11.5927 11.6652 11.6652 11.7072 11.7072 13.4669 13.4669 13.4721 13.4721 13.7221 13.7221 13.7292 13.7292 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 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 k = 0.0000 0.1283-0.0868 ( 7047 PWs) bands (ev): -60.7637 -60.7637 -60.7632 -60.7632 -32.7998 -32.7998 -32.7995 -32.7995 -31.8850 -31.8850 -31.8847 -31.8847 -31.7240 -31.7240 -31.7227 -31.7227 -9.4137 -9.4137 -9.3476 -9.3476 -8.2283 -8.2283 -8.1338 -8.1338 2.9304 2.9304 3.3995 3.3995 4.5635 4.5635 4.7004 4.7004 5.1230 5.1230 5.1873 5.1873 6.0706 6.0706 6.5745 6.5745 6.7891 6.7891 6.8223 6.8223 7.2194 7.2194 7.3166 7.3166 7.4760 7.4760 7.5491 7.5491 8.6238 8.6238 8.6292 8.6292 8.8844 8.8844 8.8849 8.8849 9.1075 9.1075 9.2337 9.2337 9.3567 9.3567 9.4833 9.4833 10.8152 10.8152 10.8545 10.8545 10.9603 10.9603 10.9889 10.9889 11.3739 11.3739 11.6914 11.6914 13.2962 13.2962 13.4077 13.4077 13.9192 13.9192 13.9648 13.9648 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 0.9620 0.9620 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0868 ( 7088 PWs) bands (ev): -60.7593 -60.7593 -60.7578 -60.7578 -32.8264 -32.8264 -32.8261 -32.8261 -31.9256 -31.9256 -31.9253 -31.9253 -31.7227 -31.7227 -31.7212 -31.7212 -9.1014 -9.1014 -9.0344 -9.0344 -8.2551 -8.2551 -8.1683 -8.1683 3.2921 3.2921 3.5977 3.5977 4.2838 4.2838 4.3516 4.3516 5.3046 5.3046 5.3808 5.3808 5.7566 5.7566 5.7934 5.7934 6.4888 6.4888 6.8797 6.8797 6.9229 6.9229 7.0880 7.0880 7.8543 7.8543 7.8874 7.8874 8.6652 8.6652 8.6672 8.6672 9.0073 9.0073 9.0217 9.0217 9.0350 9.0350 9.1473 9.1473 9.1943 9.1943 9.3569 9.3569 10.8074 10.8074 10.8987 10.8987 11.3053 11.3053 11.3425 11.3425 11.4901 11.4901 11.6979 11.6979 12.7292 12.7292 13.0889 13.0889 13.8963 13.8963 13.9825 13.9825 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 0.9997 0.9997 0.9961 0.9961 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0868 ( 7108 PWs) bands (ev): -60.7521 -60.7521 -60.7512 -60.7512 -32.8584 -32.8584 -32.8581 -32.8581 -31.9703 -31.9703 -31.9700 -31.9700 -31.7192 -31.7192 -31.7178 -31.7178 -8.7356 -8.7356 -8.6690 -8.6690 -8.2759 -8.2759 -8.1990 -8.1990 3.5018 3.5018 3.6465 3.6465 4.1784 4.1784 4.4535 4.4535 4.9631 4.9631 5.0926 5.0926 5.4682 5.4682 5.5571 5.5571 6.3461 6.3461 6.6016 6.6016 6.6793 6.6793 6.7886 6.7886 8.0625 8.0625 8.0962 8.0962 8.8935 8.8935 8.9514 8.9514 9.1231 9.1231 9.1920 9.1920 9.2362 9.2362 9.2971 9.2971 9.3492 9.3492 9.4271 9.4271 10.7294 10.7294 10.8522 10.8522 11.4675 11.4675 11.4991 11.4991 11.6515 11.6515 11.7106 11.7106 12.5100 12.5100 12.9514 12.9514 13.9305 13.9305 14.0211 14.0211 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 0.0254 0.0254 0.0026 0.0026 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 0.5132-0.0868 ( 7097 PWs) bands (ev): -60.7465 -60.7465 -60.7455 -60.7455 -32.8802 -32.8802 -32.8800 -32.8800 -31.9982 -31.9982 -31.9980 -31.9980 -31.7161 -31.7161 -31.7146 -31.7146 -8.5217 -8.5217 -8.4594 -8.4594 -8.2466 -8.2466 -8.1802 -8.1802 3.3479 3.3479 3.4497 3.4497 4.2055 4.2055 4.4475 4.4475 4.8932 4.8932 5.2023 5.2023 5.5204 5.5204 5.6159 5.6159 6.0493 6.0493 6.2731 6.2731 6.5057 6.5057 6.6916 6.6916 8.0241 8.0241 8.0481 8.0481 8.8391 8.8391 8.9977 8.9977 9.1540 9.1540 9.2774 9.2774 9.3777 9.3777 9.3996 9.3996 9.8078 9.8078 10.0507 10.0507 10.8216 10.8216 10.8639 10.8639 11.4789 11.4789 11.4829 11.4829 11.6969 11.6969 11.7101 11.7101 13.0457 13.0457 13.3217 13.3217 14.0028 14.0028 14.0181 14.0181 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 0.0112 0.0112 0.0083 0.0083 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 =-0.1111 0.3208-0.0868 ( 7103 PWs) bands (ev): -60.7542 -60.7542 -60.7538 -60.7538 -32.8471 -32.8471 -32.8468 -32.8468 -31.9558 -31.9558 -31.9556 -31.9556 -31.7213 -31.7213 -31.7199 -31.7199 -8.8533 -8.8533 -8.7862 -8.7862 -8.2743 -8.2743 -8.1938 -8.1938 3.5329 3.5329 3.6625 3.6625 4.2586 4.2586 4.4199 4.4199 5.1049 5.1049 5.1222 5.1222 5.5482 5.5482 5.6152 5.6152 6.4348 6.4348 6.4721 6.4721 6.6674 6.6674 6.8582 6.8582 8.2075 8.2075 8.2475 8.2475 8.6733 8.6733 8.7085 8.7085 8.9866 8.9866 9.0510 9.0510 9.1641 9.1641 9.2621 9.2621 9.3175 9.3175 9.3641 9.3641 10.9085 10.9085 11.0298 11.0298 11.2781 11.2781 11.3745 11.3745 11.6605 11.6605 11.7293 11.7293 12.6530 12.6530 12.9518 12.9518 13.6268 13.6268 13.8000 13.8000 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 0.9605 0.9605 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 =-0.1111 0.4491-0.0868 ( 7113 PWs) bands (ev): -60.7482 -60.7482 -60.7478 -60.7478 -32.8737 -32.8737 -32.8735 -32.8735 -31.9921 -31.9921 -31.9919 -31.9919 -31.7184 -31.7184 -31.7170 -31.7170 -8.5546 -8.5546 -8.4922 -8.4922 -8.2725 -8.2725 -8.2046 -8.2046 3.5518 3.5518 3.6769 3.6769 4.1929 4.1929 4.4280 4.4280 4.8283 4.8283 5.0863 5.0863 5.4883 5.4883 5.5450 5.5450 6.2252 6.2252 6.2770 6.2770 6.4193 6.4193 6.4931 6.4931 8.1987 8.1987 8.2106 8.2106 8.8701 8.8701 8.9502 8.9502 9.1032 9.1032 9.1466 9.1466 9.2163 9.2163 9.3045 9.3045 9.7254 9.7254 9.8861 9.8861 10.9316 10.9316 10.9746 10.9746 11.4323 11.4323 11.4816 11.4816 11.6514 11.6514 11.6749 11.6749 12.8219 12.8219 13.1418 13.1418 13.7567 13.7567 13.9061 13.9061 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 0.2576 0.2576 0.0092 0.0092 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 =-0.2222 0.5132-0.0868 ( 7121 PWs) bands (ev): -60.7453 -60.7453 -60.7449 -60.7449 -32.8851 -32.8851 -32.8849 -32.8849 -32.0119 -32.0119 -32.0117 -32.0117 -31.7196 -31.7196 -31.7181 -31.7181 -8.3998 -8.3998 -8.3641 -8.3641 -8.2392 -8.2392 -8.2021 -8.2021 3.7973 3.7973 3.8823 3.8823 4.2621 4.2621 4.4152 4.4152 4.8218 4.8218 5.0154 5.0154 5.2985 5.2985 5.4182 5.4182 5.7924 5.7924 5.8251 5.8251 6.2803 6.2803 6.3116 6.3116 8.4676 8.4676 8.4718 8.4718 8.8584 8.8584 8.9240 8.9240 8.9989 8.9989 9.0582 9.0582 9.1773 9.1773 9.3276 9.3276 9.9593 9.9593 10.0413 10.0413 11.0933 11.0933 11.1199 11.1199 11.5227 11.5227 11.5330 11.5330 11.5923 11.5923 11.6195 11.6195 13.3218 13.3218 13.5792 13.5792 13.6360 13.6360 13.7481 13.7481 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 0.0005 0.0005 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 the Fermi energy is 11.4179 ev ! total energy = -717.75401361 Ry Harris-Foulkes estimate = -717.75401361 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -303.40084762 Ry hartree contribution = 209.82175051 Ry xc contribution = -158.49236438 Ry ewald contribution = -465.68212787 Ry smearing contrib. (-TS) = -0.00042424 Ry convergence has been achieved in 18 iterations Writing output data file CrCuO2.save init_run : 2.38s CPU 2.53s WALL ( 1 calls) electrons : 122.64s CPU 125.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.18s CPU 2.23s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 107.42s CPU 109.92s WALL ( 18 calls) sum_band : 13.99s CPU 14.20s WALL ( 18 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.06s CPU 0.06s WALL ( 19 calls) newd : 1.08s CPU 1.10s WALL ( 19 calls) mix_rho : 0.07s CPU 0.07s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.49s WALL ( 1147 calls) cegterg : 101.69s CPU 102.87s WALL ( 558 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.64s WALL ( 558 calls) addusdens : 0.46s CPU 0.47s WALL ( 18 calls) Called by *egterg: h_psi : 56.17s CPU 57.12s WALL ( 2263 calls) s_psi : 6.31s CPU 6.27s WALL ( 2263 calls) g_psi : 0.20s CPU 0.20s WALL ( 1674 calls) cdiaghg : 24.86s CPU 25.10s WALL ( 2232 calls) cegterg:over : 5.03s CPU 5.19s WALL ( 1674 calls) cegterg:upda : 4.27s CPU 4.17s WALL ( 1674 calls) cegterg:last : 2.14s CPU 2.12s WALL ( 603 calls) cdiaghg:chol : 1.54s CPU 1.49s WALL ( 2232 calls) cdiaghg:inve : 0.92s CPU 0.98s WALL ( 2232 calls) cdiaghg:para : 1.84s CPU 1.80s WALL ( 4464 calls) Called by h_psi: h_psi:vloc : 44.35s CPU 45.16s WALL ( 2263 calls) h_psi:vnl : 11.60s CPU 11.69s WALL ( 2263 calls) add_vuspsi : 6.13s CPU 6.18s WALL ( 2263 calls) General routines calbec : 7.54s CPU 7.63s WALL ( 2821 calls) fft : 0.14s CPU 0.13s WALL ( 573 calls) ffts : 0.04s CPU 0.03s WALL ( 148 calls) fftw : 49.50s CPU 50.32s WALL ( 599208 calls) interpolate : 0.06s CPU 0.07s WALL ( 148 calls) Parallel routines fft_scatter : 20.61s CPU 21.34s WALL ( 599929 calls) PWSCF : 2m 9.41s CPU 2m16.82s WALL This run was terminated on: 17:27:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=