Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:54:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 31 8 1475 901 134 Max 44 32 9 1479 913 139 Sum 3125 2241 641 106367 65195 9855 bravais-lattice index = 14 lattice parameter (alat) = 12.1113 a.u. unit-cell volume = 1449.9792 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 12.111254 celldm(2)= 1.000000 celldm(3)= 0.816196 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.816196 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.225196 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Hf 12.00 178.49000 Hf( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found ( 8 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4080980 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4080980 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4080980 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4080980 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4080980 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4080980 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4080980 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4080980 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2450392), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4900784), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2450392), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4900784), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2450392), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4900784), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2450392), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4900784), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2450392), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4900784), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2450392), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4900784), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 106367 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 65195 G-vectors FFT dimensions: ( 54, 54, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.57 Mb ( 244, 154) NL pseudopotentials 0.76 Mb ( 122, 408) Each V/rho on FFT grid 0.06 Mb ( 4096) Each G-vector array 0.01 Mb ( 1477) G-vector shells 0.01 Mb ( 723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.29 Mb ( 244, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.92 Mb ( 408, 2, 154) Arrays for rho mixing 0.50 Mb ( 4096, 8) Initial potential from superposition of free atoms starting charge 127.98472, renormalised to 128.00000 Starting wfc are 212 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 59.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.09E-04, avg # of iterations = 1.5 total cpu time spent up to now is 27.6 secs total energy = -1274.67065207 Ry Harris-Foulkes estimate = -1275.49519454 Ry estimated scf accuracy < 1.05587659 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 3.3 total cpu time spent up to now is 40.4 secs total energy = -1274.52404577 Ry Harris-Foulkes estimate = -1276.79478266 Ry estimated scf accuracy < 7.02447679 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.25E-04, avg # of iterations = 3.0 total cpu time spent up to now is 52.6 secs total energy = -1275.24271270 Ry Harris-Foulkes estimate = -1275.39282842 Ry estimated scf accuracy < 0.35843422 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 2.2 total cpu time spent up to now is 63.3 secs total energy = -1275.30481209 Ry Harris-Foulkes estimate = -1275.33754088 Ry estimated scf accuracy < 0.10086631 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.88E-05, avg # of iterations = 3.4 total cpu time spent up to now is 74.9 secs total energy = -1275.32094828 Ry Harris-Foulkes estimate = -1275.32481650 Ry estimated scf accuracy < 0.01058858 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-06, avg # of iterations = 5.9 total cpu time spent up to now is 89.6 secs total energy = -1275.32221170 Ry Harris-Foulkes estimate = -1275.32301715 Ry estimated scf accuracy < 0.00258632 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-06, avg # of iterations = 4.2 total cpu time spent up to now is 101.4 secs total energy = -1275.32264855 Ry Harris-Foulkes estimate = -1275.32279842 Ry estimated scf accuracy < 0.00055029 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-07, avg # of iterations = 2.0 total cpu time spent up to now is 111.1 secs total energy = -1275.32273435 Ry Harris-Foulkes estimate = -1275.32273971 Ry estimated scf accuracy < 0.00002130 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-08, avg # of iterations = 3.4 total cpu time spent up to now is 122.7 secs total energy = -1275.32273845 Ry Harris-Foulkes estimate = -1275.32273862 Ry estimated scf accuracy < 0.00000041 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-10, avg # of iterations = 4.1 total cpu time spent up to now is 136.2 secs total energy = -1275.32273861 Ry Harris-Foulkes estimate = -1275.32273864 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.72E-11, avg # of iterations = 2.1 total cpu time spent up to now is 146.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8133 PWs) bands (ev): -46.4047 -46.4047 -46.3689 -46.3689 -46.3681 -46.3681 -46.3681 -46.3681 -46.3487 -46.3487 -46.3483 -46.3483 -46.3297 -46.3297 -46.3297 -46.3297 -20.7883 -20.7883 -20.7859 -20.7859 -20.7367 -20.7367 -20.7356 -20.7356 -20.7005 -20.7005 -20.6878 -20.6878 -20.6775 -20.6775 -20.5537 -20.5537 -13.3061 -13.3061 -13.2796 -13.2796 -13.2527 -13.2527 -13.1676 -13.1676 -13.1382 -13.1382 -13.1282 -13.1282 -13.1249 -13.1249 -13.1156 -13.1156 -13.0503 -13.0503 -13.0314 -13.0314 -13.0150 -13.0150 -12.8190 -12.8190 -12.7787 -12.7787 -12.7726 -12.7726 -12.6812 -12.6812 -12.6068 -12.6068 1.9247 1.9247 5.3853 5.3853 7.8653 7.8653 8.4347 8.4347 9.0106 9.0106 9.1566 9.1566 10.5257 10.5257 10.8508 10.8508 10.8720 10.8720 10.9922 10.9922 11.1963 11.1963 11.2977 11.2977 11.3019 11.3019 11.3047 11.3047 11.3280 11.3280 11.5287 11.5287 11.9436 11.9436 12.0724 12.0724 12.5069 12.5069 12.6097 12.6097 12.6151 12.6151 12.7099 12.7099 13.2461 13.2461 13.5392 13.5392 13.8416 13.8416 13.8753 13.8753 14.1596 14.1596 14.1729 14.1729 14.6867 14.6867 14.6929 14.6929 14.7688 14.7688 15.0598 15.0598 15.1502 15.1502 15.3248 15.3248 15.4178 15.4178 15.5200 15.5200 16.4806 16.4806 16.5267 16.5267 16.7880 16.7880 17.1629 17.1629 17.3765 17.3765 17.4596 17.4596 17.5665 17.5665 17.6698 17.6698 17.7337 17.7337 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 0.0715 0.0715 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2450 ( 8126 PWs) bands (ev): -46.3994 -46.3994 -46.3669 -46.3669 -46.3645 -46.3645 -46.3645 -46.3645 -46.3542 -46.3542 -46.3502 -46.3502 -46.3334 -46.3334 -46.3334 -46.3334 -20.7786 -20.7786 -20.7759 -20.7759 -20.7325 -20.7325 -20.7195 -20.7195 -20.7043 -20.7043 -20.6974 -20.6974 -20.6883 -20.6883 -20.5706 -20.5706 -13.2905 -13.2905 -13.2698 -13.2698 -13.2548 -13.2548 -13.2107 -13.2107 -13.1914 -13.1914 -13.1283 -13.1283 -13.0941 -13.0941 -13.0789 -13.0789 -13.0248 -13.0248 -13.0210 -13.0210 -12.9568 -12.9568 -12.8455 -12.8455 -12.7790 -12.7790 -12.7711 -12.7711 -12.6868 -12.6868 -12.6657 -12.6657 2.1197 2.1197 4.6602 4.6602 8.6778 8.6778 8.7940 8.7940 9.1539 9.1539 9.2774 9.2774 10.6923 10.6923 10.7784 10.7784 10.7948 10.7948 11.0048 11.0048 11.0892 11.0892 11.0984 11.0984 11.1818 11.1818 11.2751 11.2751 11.2886 11.2886 11.4720 11.4720 11.7327 11.7327 11.8293 11.8293 12.1735 12.1735 12.5876 12.5876 12.9829 12.9829 13.1045 13.1045 13.1848 13.1848 13.2106 13.2106 13.6569 13.6569 13.7890 13.7890 13.9811 13.9811 14.4963 14.4963 14.5870 14.5870 14.7445 14.7445 14.9318 14.9318 15.1605 15.1605 15.3673 15.3673 15.5861 15.5861 15.7028 15.7028 15.8245 15.8245 15.9931 15.9931 16.2556 16.2556 16.6463 16.6463 16.7963 16.7963 16.9609 16.9609 17.1983 17.1983 17.3137 17.3137 17.8547 17.8547 17.9384 17.9384 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 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4901 ( 8142 PWs) bands (ev): -46.3855 -46.3855 -46.3682 -46.3682 -46.3617 -46.3617 -46.3553 -46.3553 -46.3549 -46.3549 -46.3549 -46.3549 -46.3430 -46.3430 -46.3430 -46.3430 -20.7536 -20.7536 -20.7497 -20.7497 -20.7246 -20.7246 -20.7226 -20.7226 -20.7165 -20.7165 -20.7135 -20.7135 -20.6728 -20.6728 -20.6164 -20.6164 -13.2901 -13.2901 -13.2717 -13.2717 -13.2619 -13.2619 -13.2528 -13.2528 -13.1700 -13.1700 -13.1391 -13.1391 -13.0611 -13.0611 -13.0177 -13.0177 -12.9906 -12.9906 -12.9447 -12.9447 -12.9154 -12.9154 -12.8994 -12.8994 -12.8214 -12.8214 -12.7896 -12.7896 -12.7402 -12.7402 -12.7062 -12.7062 2.6858 2.6858 3.5711 3.5711 9.3351 9.3351 9.5667 9.5667 9.6428 9.6428 9.8944 9.8944 10.1840 10.1840 10.2139 10.2139 11.0281 11.0281 11.0750 11.0750 11.0851 11.0851 11.1809 11.1809 11.2277 11.2277 11.2863 11.2863 11.3440 11.3440 11.4182 11.4182 11.4881 11.4881 11.5374 11.5374 11.6003 11.6003 12.7037 12.7037 12.8049 12.8049 12.8293 12.8293 13.2762 13.2762 13.4323 13.4323 13.6232 13.6232 13.8676 13.8676 13.9694 13.9694 14.1837 14.1837 14.5182 14.5182 14.5722 14.5722 14.9222 14.9222 14.9774 14.9774 15.2928 15.2928 15.3078 15.3078 15.9538 15.9538 16.2424 16.2424 16.4389 16.4389 16.5061 16.5061 16.5341 16.5341 16.6592 16.6592 16.8135 16.8135 16.8481 16.8481 16.8552 16.8552 17.3904 17.3904 17.5798 17.5798 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 0.9995 0.9995 0.9704 0.9704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 8175 PWs) bands (ev): -46.4008 -46.4008 -46.3765 -46.3765 -46.3701 -46.3701 -46.3678 -46.3678 -46.3455 -46.3455 -46.3425 -46.3425 -46.3322 -46.3322 -46.3311 -46.3311 -20.7844 -20.7844 -20.7798 -20.7798 -20.7537 -20.7537 -20.7449 -20.7449 -20.6984 -20.6984 -20.6850 -20.6850 -20.6527 -20.6527 -20.5676 -20.5676 -13.2969 -13.2969 -13.2687 -13.2687 -13.2615 -13.2615 -13.1938 -13.1938 -13.1636 -13.1636 -13.1489 -13.1489 -13.0995 -13.0995 -13.0954 -13.0954 -13.0424 -13.0424 -12.9947 -12.9947 -12.9846 -12.9846 -12.8620 -12.8620 -12.7891 -12.7891 -12.7383 -12.7383 -12.7066 -12.7066 -12.6276 -12.6276 1.9648 1.9648 5.3930 5.3930 7.9061 7.9061 7.9982 7.9982 9.1891 9.1891 9.6080 9.6080 10.4961 10.4961 10.7882 10.7882 10.8446 10.8446 10.9641 10.9641 11.0590 11.0590 11.2155 11.2155 11.2662 11.2662 11.3930 11.3930 11.5371 11.5371 11.6666 11.6666 11.6983 11.6983 11.9659 11.9659 12.0505 12.0505 12.1826 12.1826 12.7580 12.7580 12.9968 12.9968 13.5930 13.5930 13.6670 13.6670 13.8198 13.8198 14.0747 14.0747 14.1636 14.1636 14.2905 14.2905 14.5325 14.5325 14.5635 14.5635 14.6255 14.6255 14.8545 14.8545 14.9899 14.9899 15.0636 15.0636 15.6085 15.6085 16.0203 16.0203 16.4084 16.4084 16.5920 16.5920 16.6768 16.6768 16.9568 16.9568 17.1233 17.1233 17.5021 17.5021 17.7489 17.7489 17.8288 17.8288 18.0971 18.0972 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 0.9291 0.9291 0.0550 0.0550 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2450 ( 8144 PWs) bands (ev): -46.3957 -46.3957 -46.3729 -46.3729 -46.3676 -46.3676 -46.3654 -46.3654 -46.3500 -46.3500 -46.3445 -46.3445 -46.3359 -46.3359 -46.3345 -46.3345 -20.7754 -20.7754 -20.7696 -20.7696 -20.7500 -20.7500 -20.7297 -20.7297 -20.7025 -20.7025 -20.6925 -20.6925 -20.6635 -20.6635 -20.5840 -20.5840 -13.2962 -13.2962 -13.2533 -13.2533 -13.2504 -13.2504 -13.2236 -13.2236 -13.1915 -13.1915 -13.1529 -13.1529 -13.0825 -13.0825 -13.0507 -13.0507 -13.0234 -13.0234 -12.9930 -12.9930 -12.9481 -12.9481 -12.8730 -12.8730 -12.7932 -12.7932 -12.7467 -12.7467 -12.7289 -12.7289 -12.6663 -12.6663 2.1536 2.1536 4.6631 4.6631 8.2433 8.2433 8.8747 8.8747 9.2913 9.2913 9.7639 9.7639 10.6027 10.6027 10.7964 10.7964 10.8208 10.8208 10.8829 10.8829 10.9960 10.9960 11.1394 11.1394 11.2331 11.2331 11.3033 11.3033 11.3183 11.3183 11.4960 11.4960 11.6877 11.6877 11.7920 11.7920 12.0874 12.0874 12.1847 12.1847 12.6046 12.6046 13.0062 13.0062 13.6046 13.6046 13.6738 13.6738 13.7492 13.7492 13.8338 13.8338 14.0635 14.0635 14.3953 14.3953 14.4893 14.4893 14.6123 14.6123 14.8182 14.8182 14.9437 14.9437 15.2897 15.2897 15.3711 15.3711 15.5889 15.5889 15.6681 15.6681 16.0139 16.0139 16.3325 16.3325 16.4107 16.4107 17.2381 17.2381 17.4739 17.4739 17.5951 17.5951 17.6602 17.6602 17.8463 17.8463 17.9002 17.9002 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 0.9975 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4901 ( 8162 PWs) bands (ev): -46.3825 -46.3825 -46.3673 -46.3673 -46.3646 -46.3646 -46.3628 -46.3628 -46.3530 -46.3530 -46.3483 -46.3483 -46.3447 -46.3447 -46.3433 -46.3433 -20.7525 -20.7525 -20.7468 -20.7468 -20.7418 -20.7418 -20.7243 -20.7243 -20.7079 -20.7079 -20.6908 -20.6908 -20.6789 -20.6789 -20.6271 -20.6271 -13.3026 -13.3026 -13.2821 -13.2821 -13.2483 -13.2483 -13.2243 -13.2243 -13.1673 -13.1673 -13.1380 -13.1380 -13.0458 -13.0458 -13.0264 -13.0264 -12.9812 -12.9812 -12.9504 -12.9504 -12.9264 -12.9264 -12.9042 -12.9042 -12.8149 -12.8149 -12.7914 -12.7914 -12.7550 -12.7550 -12.7177 -12.7177 2.7053 2.7053 3.5775 3.5775 8.9322 8.9322 9.5740 9.5740 9.8783 9.8783 10.0218 10.0218 10.3084 10.3084 10.4578 10.4578 11.0123 11.0123 11.0752 11.0752 11.1268 11.1268 11.1708 11.1708 11.2483 11.2483 11.2780 11.2780 11.3334 11.3334 11.3972 11.3972 11.5067 11.5067 11.5513 11.5513 11.6083 11.6083 12.2917 12.2917 12.4823 12.4823 12.8345 12.8345 13.3828 13.3828 13.3886 13.3886 13.8293 13.8293 13.8942 13.8942 14.0675 14.0675 14.2059 14.2059 14.3802 14.3802 14.4697 14.4697 14.7893 14.7893 15.0128 15.0128 15.0534 15.0534 15.3570 15.3570 15.6452 15.6452 15.7792 15.7792 15.9776 15.9776 16.0597 16.0597 16.5742 16.5742 16.7798 16.7798 17.2743 17.2743 17.6914 17.6914 17.7799 17.7799 18.1062 18.1063 18.2582 18.2582 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 0.7090 0.7090 0.1098 0.1098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 8146 PWs) bands (ev): -46.3915 -46.3915 -46.3888 -46.3888 -46.3708 -46.3708 -46.3677 -46.3677 -46.3386 -46.3386 -46.3383 -46.3383 -46.3354 -46.3354 -46.3352 -46.3352 -20.7743 -20.7743 -20.7729 -20.7729 -20.7634 -20.7634 -20.7621 -20.7621 -20.6952 -20.6952 -20.6865 -20.6865 -20.6100 -20.6100 -20.6012 -20.6012 -13.2768 -13.2768 -13.2761 -13.2761 -13.2480 -13.2480 -13.2337 -13.2337 -13.1611 -13.1611 -13.1589 -13.1589 -13.1043 -13.1043 -13.1010 -13.1010 -12.9775 -12.9775 -12.9753 -12.9753 -12.9365 -12.9365 -12.9281 -12.9281 -12.7758 -12.7758 -12.7743 -12.7743 -12.6756 -12.6756 -12.6741 -12.6741 2.0058 2.0058 5.4009 5.4009 7.7370 7.7370 7.9507 7.9507 9.3290 9.3290 9.9820 9.9820 10.4221 10.4221 10.7586 10.7586 10.8231 10.8231 10.8997 10.8997 11.0432 11.0432 11.1951 11.1951 11.2486 11.2486 11.3163 11.3163 11.4280 11.4280 11.5668 11.5668 11.8479 11.8479 11.9117 11.9117 12.0177 12.0177 12.1278 12.1278 12.4058 12.4058 13.1218 13.1218 13.3748 13.3748 14.0350 14.0350 14.0396 14.0396 14.1415 14.1415 14.2048 14.2048 14.2951 14.2951 14.3810 14.3810 14.5622 14.5622 14.5793 14.5793 14.8432 14.8432 15.0162 15.0162 15.1209 15.1209 15.6042 15.6042 15.8536 15.8536 16.4303 16.4303 16.5804 16.5804 16.6656 16.6656 16.8047 16.8047 17.2571 17.2571 17.4493 17.4493 17.6128 17.6128 17.7624 17.7624 17.9264 17.9264 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 0.6541 0.6541 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2450 ( 8152 PWs) bands (ev): -46.3870 -46.3870 -46.3845 -46.3845 -46.3684 -46.3684 -46.3658 -46.3658 -46.3425 -46.3425 -46.3422 -46.3422 -46.3381 -46.3381 -46.3380 -46.3380 -20.7678 -20.7678 -20.7668 -20.7668 -20.7520 -20.7520 -20.7493 -20.7493 -20.6997 -20.6997 -20.6926 -20.6926 -20.6238 -20.6238 -20.6153 -20.6153 -13.2973 -13.2973 -13.2579 -13.2579 -13.2237 -13.2237 -13.2212 -13.2212 -13.2085 -13.2085 -13.1754 -13.1754 -13.0752 -13.0752 -13.0315 -13.0315 -13.0003 -13.0003 -12.9687 -12.9687 -12.9273 -12.9273 -12.9087 -12.9087 -12.7956 -12.7956 -12.7902 -12.7902 -12.7134 -12.7134 -12.6831 -12.6831 2.1881 2.1881 4.6659 4.6659 8.0030 8.0030 8.9661 8.9661 9.3817 9.3817 10.0806 10.0806 10.6185 10.6185 10.7822 10.7822 10.8211 10.8211 10.8806 10.8806 10.9796 10.9796 11.0686 11.0686 11.2497 11.2497 11.3129 11.3129 11.4103 11.4103 11.4464 11.4464 11.5442 11.5442 11.7623 11.7623 11.9121 11.9121 12.1511 12.1511 12.2129 12.2129 13.2531 13.2531 13.3796 13.3796 13.7641 13.7641 14.0233 14.0233 14.0751 14.0751 14.1477 14.1477 14.3165 14.3165 14.4115 14.4115 14.4839 14.4839 14.6844 14.6844 14.9383 14.9383 15.0908 15.0908 15.4506 15.4506 15.5672 15.5672 15.6461 15.6461 15.7413 15.7413 16.2575 16.2575 16.7316 16.7316 17.2150 17.2150 17.4952 17.4952 17.6013 17.6013 17.7427 17.7427 17.9375 17.9375 18.0155 18.0155 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 0.9983 0.9983 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 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 = 0.0000-0.5000 0.4901 ( 8172 PWs) bands (ev): -46.3756 -46.3756 -46.3738 -46.3738 -46.3653 -46.3653 -46.3649 -46.3649 -46.3490 -46.3490 -46.3485 -46.3485 -46.3451 -46.3451 -46.3443 -46.3443 -20.7519 -20.7519 -20.7493 -20.7493 -20.7373 -20.7373 -20.7337 -20.7337 -20.6950 -20.6950 -20.6920 -20.6920 -20.6592 -20.6592 -20.6518 -20.6518 -13.3048 -13.3048 -13.2840 -13.2840 -13.2456 -13.2456 -13.2268 -13.2268 -13.1387 -13.1387 -13.1185 -13.1185 -13.0547 -13.0547 -13.0252 -13.0252 -12.9853 -12.9853 -12.9557 -12.9557 -12.9363 -12.9363 -12.9015 -12.9015 -12.8093 -12.8093 -12.7968 -12.7968 -12.7629 -12.7629 -12.7343 -12.7343 2.7249 2.7249 3.5837 3.5837 8.7580 8.7580 9.5442 9.5442 9.9456 9.9456 9.9642 9.9642 10.7178 10.7178 10.7966 10.7966 10.9712 10.9712 10.9975 10.9975 11.1236 11.1236 11.1798 11.1798 11.2168 11.2168 11.2570 11.2570 11.3423 11.3423 11.4666 11.4666 11.5224 11.5224 11.5586 11.5586 11.6047 11.6047 11.8927 11.8927 12.1385 12.1385 12.7980 12.7980 13.4670 13.4670 13.5284 13.5284 13.8037 13.8037 13.8416 13.8416 14.1623 14.1623 14.2463 14.2463 14.3209 14.3209 14.3532 14.3532 14.7248 14.7248 15.1443 15.1443 15.2102 15.2102 15.3289 15.3289 15.3487 15.3487 15.4134 15.4134 15.5402 15.5402 15.6828 15.6828 17.1616 17.1616 17.2482 17.2482 17.2879 17.2879 18.0214 18.0214 18.2018 18.2018 18.3031 18.3031 18.4144 18.4144 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 8139 PWs) bands (ev): -46.3976 -46.3976 -46.3807 -46.3807 -46.3706 -46.3706 -46.3666 -46.3666 -46.3476 -46.3476 -46.3368 -46.3368 -46.3367 -46.3367 -46.3297 -46.3297 -20.7869 -20.7869 -20.7691 -20.7691 -20.7684 -20.7684 -20.7415 -20.7415 -20.6963 -20.6963 -20.6799 -20.6799 -20.6433 -20.6433 -20.5801 -20.5801 -13.2889 -13.2889 -13.2644 -13.2644 -13.2593 -13.2593 -13.2168 -13.2168 -13.1551 -13.1551 -13.1492 -13.1492 -13.1022 -13.1022 -13.0695 -13.0695 -13.0267 -13.0267 -12.9980 -12.9980 -12.9734 -12.9734 -12.8842 -12.8842 -12.7983 -12.7983 -12.7434 -12.7434 -12.7111 -12.7111 -12.6361 -12.6361 1.9988 1.9988 5.3989 5.3989 7.9423 7.9423 8.0478 8.0478 8.8140 8.8140 9.8206 9.8206 10.6753 10.6753 10.7561 10.7561 10.8133 10.8133 10.9525 10.9525 11.1093 11.1093 11.2138 11.2138 11.3031 11.3031 11.3519 11.3519 11.4086 11.4086 11.5423 11.5423 11.6869 11.6869 11.9293 11.9293 12.0362 12.0362 12.3187 12.3187 12.6871 12.6871 12.9394 12.9394 13.4166 13.4166 13.8631 13.8631 13.9828 13.9828 14.0098 14.0098 14.0985 14.0985 14.1472 14.1472 14.4530 14.4530 14.5675 14.5675 14.8328 14.8328 14.8584 14.8584 14.8915 14.8915 14.9721 14.9721 15.7706 15.7706 16.1474 16.1474 16.4418 16.4418 16.5321 16.5321 16.7425 16.7425 16.8956 16.8956 17.0669 17.0669 17.1697 17.1697 17.5781 17.5781 18.0374 18.0374 18.4618 18.4618 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 0.9999 0.9999 0.9798 0.9798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2450 ( 8146 PWs) bands (ev): -46.3927 -46.3927 -46.3772 -46.3772 -46.3678 -46.3678 -46.3636 -46.3636 -46.3520 -46.3520 -46.3401 -46.3401 -46.3397 -46.3397 -46.3334 -46.3334 -20.7773 -20.7773 -20.7622 -20.7622 -20.7591 -20.7591 -20.7275 -20.7275 -20.7017 -20.7017 -20.6896 -20.6896 -20.6541 -20.6541 -20.5956 -20.5956 -13.2916 -13.2916 -13.2526 -13.2526 -13.2466 -13.2466 -13.2305 -13.2305 -13.1728 -13.1728 -13.1544 -13.1544 -13.0765 -13.0765 -13.0531 -13.0531 -13.0118 -13.0118 -12.9854 -12.9854 -12.9488 -12.9488 -12.8943 -12.8943 -12.8004 -12.8004 -12.7631 -12.7631 -12.7311 -12.7311 -12.6646 -12.6646 2.1821 2.1821 4.6652 4.6652 8.2884 8.2884 8.9255 8.9255 8.9982 8.9982 9.9309 9.9309 10.6508 10.6508 10.7226 10.7226 10.8688 10.8688 10.9262 10.9262 11.0169 11.0169 11.1110 11.1110 11.2400 11.2400 11.3283 11.3283 11.3526 11.3526 11.5169 11.5169 11.6026 11.6026 11.7942 11.7942 11.9991 11.9991 12.1765 12.1765 12.5794 12.5794 12.9200 12.9200 13.3359 13.3359 13.7921 13.7921 13.8807 13.8807 14.0441 14.0441 14.1279 14.1279 14.1599 14.1599 14.4508 14.4508 14.5309 14.5309 14.8561 14.8561 14.9965 14.9965 15.0704 15.0704 15.4094 15.4094 15.6027 15.6027 15.7231 15.7231 15.8546 15.8546 16.2567 16.2567 16.7237 16.7237 16.9703 16.9703 17.4218 17.4218 17.6174 17.6174 17.8064 17.8064 17.9664 17.9665 18.1019 18.1019 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 0.8898 0.8898 0.0340 0.0340 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.4901 ( 8153 PWs) bands (ev): -46.3802 -46.3802 -46.3694 -46.3694 -46.3632 -46.3632 -46.3632 -46.3632 -46.3549 -46.3549 -46.3468 -46.3468 -46.3461 -46.3461 -46.3427 -46.3427 -20.7527 -20.7527 -20.7467 -20.7467 -20.7415 -20.7415 -20.7186 -20.7186 -20.7046 -20.7046 -20.6913 -20.6913 -20.6778 -20.6778 -20.6363 -20.6363 -13.3035 -13.3035 -13.2728 -13.2728 -13.2347 -13.2347 -13.2060 -13.2060 -13.1676 -13.1676 -13.1472 -13.1472 -13.0488 -13.0488 -13.0296 -13.0296 -12.9773 -12.9773 -12.9604 -12.9604 -12.9396 -12.9396 -12.9048 -12.9048 -12.8132 -12.8132 -12.7904 -12.7904 -12.7625 -12.7625 -12.7210 -12.7210 2.7213 2.7213 3.5823 3.5823 8.9647 8.9647 9.4375 9.4375 9.9146 9.9146 10.0015 10.0015 10.4124 10.4124 10.5549 10.5549 10.9522 10.9522 11.0786 11.0786 11.1271 11.1271 11.1691 11.1691 11.2184 11.2184 11.2591 11.2591 11.4132 11.4132 11.4311 11.4311 11.5087 11.5087 11.5511 11.5511 11.6037 11.6037 12.2588 12.2588 12.5083 12.5083 12.8336 12.8336 13.0924 13.0924 13.1678 13.1678 13.9788 13.9788 14.0635 14.0635 14.1918 14.1918 14.2839 14.2839 14.4099 14.4099 14.5204 14.5204 14.6346 14.6346 14.9479 14.9479 15.1182 15.1182 15.2942 15.2942 15.5093 15.5093 15.5352 15.5352 15.7357 15.7357 16.0984 16.0984 16.4560 16.4560 16.8441 16.8441 17.3790 17.3790 17.7918 17.7918 18.0886 18.0886 18.1702 18.1702 18.3010 18.3010 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 0.9965 0.9965 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 8112 PWs) bands (ev): -46.3901 -46.3901 -46.3887 -46.3887 -46.3713 -46.3713 -46.3662 -46.3662 -46.3436 -46.3436 -46.3432 -46.3432 -46.3321 -46.3321 -46.3310 -46.3310 -20.7836 -20.7836 -20.7808 -20.7808 -20.7535 -20.7535 -20.7514 -20.7514 -20.6934 -20.6934 -20.6789 -20.6789 -20.6153 -20.6153 -20.6079 -20.6079 -13.2754 -13.2754 -13.2699 -13.2699 -13.2462 -13.2462 -13.2402 -13.2402 -13.1515 -13.1515 -13.1303 -13.1303 -13.1189 -13.1189 -13.0731 -13.0731 -12.9951 -12.9951 -12.9834 -12.9834 -12.9425 -12.9425 -12.9283 -12.9283 -12.8080 -12.8080 -12.7786 -12.7786 -12.6847 -12.6847 -12.6538 -12.6538 2.0335 2.0335 5.4047 5.4047 7.9586 7.9586 8.0219 8.0219 8.8515 8.8515 9.6255 9.6255 10.7018 10.7018 10.7609 10.7609 10.8753 10.8753 10.9551 10.9551 10.9673 10.9673 11.1522 11.1522 11.2814 11.2814 11.4146 11.4146 11.5439 11.5439 11.6066 11.6066 11.6815 11.6815 11.9075 11.9075 12.0210 12.0210 12.3516 12.3516 12.6921 12.6921 12.9319 12.9319 13.2688 13.2688 13.7967 13.7967 13.8239 13.8239 14.0385 14.0385 14.0922 14.0922 14.2434 14.2434 14.2935 14.2935 14.3714 14.3714 14.8460 14.8460 14.9975 14.9975 15.0220 15.0220 15.2855 15.2855 15.8443 15.8443 16.0105 16.0105 16.2751 16.2751 16.4472 16.4472 16.7041 16.7041 16.9534 16.9534 17.0441 17.0441 17.3777 17.3777 17.6548 17.6548 17.9441 17.9441 18.5706 18.5707 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 0.8824 0.8824 0.5538 0.5538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.2450 ( 8138 PWs) bands (ev): -46.3858 -46.3858 -46.3846 -46.3846 -46.3682 -46.3682 -46.3638 -46.3638 -46.3472 -46.3472 -46.3467 -46.3467 -46.3358 -46.3358 -46.3343 -46.3343 -20.7754 -20.7754 -20.7713 -20.7713 -20.7426 -20.7426 -20.7398 -20.7398 -20.7002 -20.7002 -20.6875 -20.6875 -20.6285 -20.6285 -20.6214 -20.6214 -13.2875 -13.2875 -13.2574 -13.2574 -13.2424 -13.2424 -13.2196 -13.2196 -13.1741 -13.1741 -13.1518 -13.1518 -13.0760 -13.0760 -13.0425 -13.0425 -13.0048 -13.0048 -12.9676 -12.9676 -12.9436 -12.9436 -12.9218 -12.9218 -12.8100 -12.8100 -12.8016 -12.8016 -12.7104 -12.7104 -12.6704 -12.6704 2.2111 2.2111 4.6672 4.6672 8.2470 8.2470 9.0081 9.0081 9.0170 9.0170 9.7539 9.7539 10.6500 10.6500 10.7252 10.7252 10.9275 10.9275 10.9290 10.9290 11.0233 11.0233 11.1015 11.1015 11.2530 11.2530 11.3237 11.3237 11.3551 11.3551 11.4948 11.4948 11.6634 11.6634 11.7979 11.7979 11.9596 11.9596 12.2698 12.2698 12.4290 12.4290 13.0396 13.0396 13.2373 13.2373 13.6515 13.6515 13.8373 13.8373 13.9587 13.9587 14.1701 14.1701 14.1925 14.1925 14.3012 14.3012 14.7790 14.7790 14.8431 14.8431 14.9960 14.9960 15.0539 15.0539 15.2481 15.2481 15.6801 15.6801 15.7720 15.7720 15.8898 15.8898 16.1587 16.1587 16.5738 16.5738 17.1067 17.1067 17.5086 17.5086 17.6291 17.6291 17.7936 17.7936 17.9083 17.9083 18.1503 18.1504 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 0.8930 0.8930 0.1062 0.1062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.4901 ( 8138 PWs) bands (ev): -46.3748 -46.3748 -46.3740 -46.3740 -46.3640 -46.3640 -46.3632 -46.3632 -46.3530 -46.3530 -46.3502 -46.3502 -46.3450 -46.3450 -46.3423 -46.3423 -20.7546 -20.7546 -20.7473 -20.7473 -20.7322 -20.7322 -20.7232 -20.7232 -20.6983 -20.6983 -20.6952 -20.6952 -20.6621 -20.6621 -20.6562 -20.6562 -13.2971 -13.2971 -13.2651 -13.2651 -13.2321 -13.2321 -13.2033 -13.2033 -13.1503 -13.1503 -13.1324 -13.1324 -13.0665 -13.0665 -13.0394 -13.0394 -12.9906 -12.9906 -12.9619 -12.9619 -12.9405 -12.9405 -12.9067 -12.9067 -12.8105 -12.8105 -12.7965 -12.7965 -12.7629 -12.7629 -12.7264 -12.7264 2.7374 2.7374 3.5871 3.5871 8.9558 8.9558 9.4394 9.4394 9.9155 9.9155 10.0159 10.0159 10.4139 10.4139 10.6275 10.6275 10.9010 10.9010 11.0895 11.0895 11.1183 11.1183 11.1586 11.1586 11.2095 11.2095 11.2779 11.2779 11.3782 11.3782 11.4536 11.4536 11.5166 11.5166 11.5519 11.5519 11.5879 11.5879 12.2454 12.2454 12.5198 12.5198 12.8282 12.8282 13.0621 13.0621 13.2271 13.2271 13.8989 13.8989 14.0134 14.0134 14.2014 14.2014 14.2709 14.2709 14.4160 14.4160 14.4649 14.4649 14.8253 14.8253 15.0353 15.0353 15.1435 15.1435 15.2090 15.2090 15.2862 15.2862 15.4974 15.4974 15.5491 15.5491 15.7295 15.7295 16.9084 16.9084 16.9651 16.9651 17.1459 17.1459 17.8785 17.8785 17.9685 17.9685 18.1841 18.1841 18.3221 18.3221 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 0.3184 0.3184 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 8156 PWs) bands (ev): -46.3886 -46.3886 -46.3886 -46.3886 -46.3719 -46.3719 -46.3644 -46.3644 -46.3466 -46.3466 -46.3466 -46.3466 -46.3307 -46.3307 -46.3290 -46.3290 -20.7894 -20.7894 -20.7847 -20.7847 -20.7480 -20.7480 -20.7455 -20.7455 -20.6913 -20.6913 -20.6686 -20.6686 -20.6235 -20.6235 -20.6148 -20.6148 -13.2695 -13.2695 -13.2664 -13.2664 -13.2546 -13.2546 -13.2389 -13.2389 -13.1402 -13.1402 -13.1123 -13.1123 -13.0868 -13.0868 -13.0677 -13.0677 -13.0343 -13.0343 -12.9966 -12.9966 -12.9296 -12.9296 -12.9289 -12.9289 -12.8417 -12.8417 -12.7883 -12.7883 -12.6868 -12.6868 -12.6427 -12.6427 2.0616 2.0616 5.4085 5.4085 8.0170 8.0170 8.4784 8.4784 8.6205 8.6205 8.9441 8.9441 10.7017 10.7017 10.7572 10.7572 10.8435 10.8435 10.8901 10.8901 11.1424 11.1424 11.2024 11.2024 11.3408 11.3408 11.3584 11.3584 11.3799 11.3799 11.5476 11.5476 11.9088 11.9088 12.0178 12.0178 12.2965 12.2965 12.4631 12.4631 13.0348 13.0348 13.0898 13.0898 13.1856 13.1856 13.3733 13.3733 13.4835 13.4835 13.7188 13.7188 14.0458 14.0458 14.0875 14.0875 14.2063 14.2063 14.2554 14.2554 15.0181 15.0181 15.0799 15.0799 15.3070 15.3070 15.3378 15.3378 15.8618 15.8618 15.9986 15.9986 16.3363 16.3363 16.3440 16.3440 16.4215 16.4215 17.1109 17.1109 17.5942 17.5942 17.6047 17.6047 17.8791 17.8791 17.9209 17.9209 18.2128 18.2132 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 0.6220 0.6220 0.0172 0.0172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.2450 ( 8132 PWs) bands (ev): -46.3846 -46.3846 -46.3846 -46.3846 -46.3680 -46.3680 -46.3610 -46.3610 -46.3506 -46.3506 -46.3506 -46.3506 -46.3346 -46.3346 -46.3324 -46.3324 -20.7802 -20.7802 -20.7736 -20.7736 -20.7361 -20.7361 -20.7332 -20.7332 -20.7007 -20.7007 -20.6796 -20.6796 -20.6354 -20.6354 -20.6276 -20.6276 -13.2759 -13.2759 -13.2584 -13.2584 -13.2505 -13.2505 -13.2135 -13.2135 -13.1596 -13.1596 -13.1073 -13.1073 -13.0740 -13.0740 -13.0528 -13.0528 -13.0303 -13.0303 -12.9804 -12.9804 -12.9510 -12.9510 -12.9260 -12.9260 -12.8269 -12.8269 -12.8103 -12.8103 -12.7076 -12.7076 -12.6604 -12.6604 2.2344 2.2344 4.6686 4.6686 8.6909 8.6909 8.8232 8.8232 9.0599 9.0599 9.1375 9.1375 10.6597 10.6597 10.7149 10.7149 10.9139 10.9139 10.9685 10.9685 11.0193 11.0193 11.1412 11.1412 11.1692 11.1692 11.2165 11.2165 11.3473 11.3473 11.5193 11.5193 11.7845 11.7845 11.8764 11.8764 12.3228 12.3228 12.4343 12.4343 12.5606 12.5606 13.2161 13.2161 13.2607 13.2607 13.3502 13.3502 13.4146 13.4146 13.5794 13.5794 14.1766 14.1766 14.2170 14.2170 14.3146 14.3146 14.8145 14.8145 14.8497 14.8497 15.0515 15.0515 15.3508 15.3508 15.3987 15.3987 15.4387 15.4387 15.5314 15.5314 15.9973 15.9973 16.3179 16.3179 16.3402 16.3402 17.0708 17.0708 17.6419 17.6419 17.7911 17.7911 17.8794 17.8795 17.9921 17.9921 18.0957 18.0958 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 0.1236 0.1236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.4901 ( 8152 PWs) bands (ev): -46.3741 -46.3741 -46.3741 -46.3741 -46.3611 -46.3611 -46.3611 -46.3611 -46.3577 -46.3577 -46.3522 -46.3522 -46.3449 -46.3449 -46.3413 -46.3413 -20.7562 -20.7562 -20.7450 -20.7450 -20.7259 -20.7259 -20.7095 -20.7095 -20.7046 -20.7046 -20.7007 -20.7007 -20.6667 -20.6667 -20.6606 -20.6606 -13.2777 -13.2777 -13.2596 -13.2596 -13.2108 -13.2108 -13.1811 -13.1811 -13.1440 -13.1440 -13.1434 -13.1434 -13.0893 -13.0893 -13.0774 -13.0774 -13.0011 -13.0011 -12.9530 -12.9530 -12.9433 -12.9433 -12.9132 -12.9132 -12.8130 -12.8130 -12.7966 -12.7966 -12.7625 -12.7625 -12.7201 -12.7201 2.7500 2.7500 3.5904 3.5904 9.2870 9.2870 9.3930 9.3930 9.6857 9.6857 10.1001 10.1001 10.1669 10.1669 10.4453 10.4453 10.9593 10.9593 11.0990 11.0990 11.1052 11.1052 11.1735 11.1735 11.1826 11.1826 11.2413 11.2413 11.3898 11.3898 11.4344 11.4344 11.5118 11.5118 11.5346 11.5346 11.5803 11.5803 12.6943 12.6943 12.7652 12.7652 12.8202 12.8202 13.0782 13.0782 13.0932 13.0932 13.6931 13.6931 13.8457 13.8457 14.3928 14.3928 14.4543 14.4543 14.5556 14.5556 14.6353 14.6353 14.7296 14.7296 14.7299 14.7299 14.9426 14.9426 15.0324 15.0324 15.4243 15.4243 15.5424 15.5424 15.8094 15.8094 15.8589 15.8589 16.3923 16.3923 16.5366 16.5366 16.9625 16.9625 17.9973 17.9973 18.0815 18.0815 18.1639 18.1639 18.3108 18.3108 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 0.9976 0.9976 0.3658 0.3658 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.0249 ev ! total energy = -1275.32273862 Ry Harris-Foulkes estimate = -1275.32273862 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -218.84563096 Ry hartree contribution = 188.62445025 Ry xc contribution = -431.00801715 Ry ewald contribution = -814.09269549 Ry smearing contrib. (-TS) = -0.00084527 Ry convergence has been achieved in 11 iterations Writing output data file Hf4CuP.save init_run : 4.72s CPU 4.87s WALL ( 1 calls) electrons : 137.25s CPU 138.75s WALL ( 1 calls) Called by init_run: wfcinit : 4.31s CPU 4.37s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 117.94s CPU 119.17s WALL ( 12 calls) sum_band : 17.45s CPU 17.67s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 12 calls) v_h : 0.01s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.87s CPU 1.90s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 450 calls) cegterg : 114.65s CPU 115.81s WALL ( 216 calls) Called by sum_band: sum_band:bec : 3.20s CPU 3.21s WALL ( 216 calls) addusdens : 0.74s CPU 0.74s WALL ( 12 calls) Called by *egterg: h_psi : 68.02s CPU 69.18s WALL ( 919 calls) s_psi : 10.65s CPU 10.62s WALL ( 919 calls) g_psi : 0.08s CPU 0.07s WALL ( 685 calls) cdiaghg : 29.40s CPU 29.46s WALL ( 883 calls) cegterg:over : 4.30s CPU 4.28s WALL ( 685 calls) cegterg:upda : 2.46s CPU 2.41s WALL ( 685 calls) cegterg:last : 1.11s CPU 1.15s WALL ( 216 calls) cdiaghg:chol : 1.34s CPU 1.41s WALL ( 883 calls) cdiaghg:inve : 1.12s CPU 1.10s WALL ( 883 calls) cdiaghg:para : 2.22s CPU 2.18s WALL ( 1766 calls) Called by h_psi: h_psi:vloc : 52.94s CPU 54.07s WALL ( 919 calls) h_psi:vnl : 14.97s CPU 15.00s WALL ( 919 calls) add_vuspsi : 8.26s CPU 8.26s WALL ( 919 calls) General routines calbec : 9.32s CPU 9.37s WALL ( 1135 calls) fft : 0.14s CPU 0.14s WALL ( 366 calls) ffts : 0.02s CPU 0.03s WALL ( 96 calls) fftw : 61.30s CPU 62.66s WALL ( 403012 calls) interpolate : 0.06s CPU 0.06s WALL ( 96 calls) Parallel routines fft_scatter : 40.28s CPU 41.29s WALL ( 403474 calls) PWSCF : 2m29.70s CPU 2m33.00s WALL This run was terminated on: 15:57: 1 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=