Program PWSCF v.5.1.1 starts on 16Jul2015 at 15: 5:16 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 33 9 4899 1087 173 Max 92 34 10 4902 1110 176 Sum 2937 1079 317 156841 35171 5595 bravais-lattice index = 14 lattice parameter (alat) = 6.0983 a.u. unit-cell volume = 575.1866 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.098335 celldm(2)= 1.550959 celldm(3)= 1.635214 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 1.550959 0.000000 ) a(3) = ( 0.000000 0.000000 1.635214 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.644762 -0.000000 ) b(3) = ( 0.000000 0.000000 0.611541 ) PseudoPot. # 1 for Cd read from file: /home/autes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Mg 10.00 24.30500 Mg( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7754795 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7754795 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7754795 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7754795 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1223081), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2446163), wk = 0.0100000 k( 4) = ( 0.0000000 0.1289525 -0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.1289525 0.1223081), wk = 0.0200000 k( 6) = ( 0.0000000 0.1289525 0.2446163), wk = 0.0200000 k( 7) = ( 0.0000000 0.2579049 -0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.2579049 0.1223081), wk = 0.0200000 k( 9) = ( 0.0000000 0.2579049 0.2446163), wk = 0.0200000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 -0.0000000 0.1223081), wk = 0.0200000 k( 12) = ( 0.1250000 -0.0000000 0.2446163), wk = 0.0200000 k( 13) = ( 0.1250000 0.1289525 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.1289525 0.1223081), wk = 0.0400000 k( 15) = ( 0.1250000 0.1289525 0.2446163), wk = 0.0400000 k( 16) = ( 0.1250000 0.2579049 -0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.2579049 0.1223081), wk = 0.0400000 k( 18) = ( 0.1250000 0.2579049 0.2446163), wk = 0.0400000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 -0.0000000 0.1223081), wk = 0.0200000 k( 21) = ( 0.2500000 -0.0000000 0.2446163), wk = 0.0200000 k( 22) = ( 0.2500000 0.1289525 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.1289525 0.1223081), wk = 0.0400000 k( 24) = ( 0.2500000 0.1289525 0.2446163), wk = 0.0400000 k( 25) = ( 0.2500000 0.2579049 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.2579049 0.1223081), wk = 0.0400000 k( 27) = ( 0.2500000 0.2579049 0.2446163), wk = 0.0400000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 -0.0000000 0.1223081), wk = 0.0200000 k( 30) = ( 0.3750000 -0.0000000 0.2446163), wk = 0.0200000 k( 31) = ( 0.3750000 0.1289525 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.1289525 0.1223081), wk = 0.0400000 k( 33) = ( 0.3750000 0.1289525 0.2446163), wk = 0.0400000 k( 34) = ( 0.3750000 0.2579049 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.2579049 0.1223081), wk = 0.0400000 k( 36) = ( 0.3750000 0.2579049 0.2446163), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.1223081), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.2446163), wk = 0.0100000 k( 40) = ( -0.5000000 0.1289525 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.1289525 0.1223081), wk = 0.0200000 k( 42) = ( -0.5000000 0.1289525 0.2446163), wk = 0.0200000 k( 43) = ( -0.5000000 0.2579049 0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.2579049 0.1223081), wk = 0.0200000 k( 45) = ( -0.5000000 0.2579049 0.2446163), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0100000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0100000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0200000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0100000 k( 11) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0200000 k( 12) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0200000 k( 13) = ( 0.1250000 0.2000000 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1250000 0.2000000 0.2000000), wk = 0.0400000 k( 15) = ( 0.1250000 0.2000000 0.4000000), wk = 0.0400000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.1250000 0.4000000 0.2000000), wk = 0.0400000 k( 18) = ( 0.1250000 0.4000000 0.4000000), wk = 0.0400000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0100000 k( 20) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0200000 k( 21) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0200000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2500000 0.2000000 0.2000000), wk = 0.0400000 k( 24) = ( 0.2500000 0.2000000 0.4000000), wk = 0.0400000 k( 25) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2500000 0.4000000 0.2000000), wk = 0.0400000 k( 27) = ( 0.2500000 0.4000000 0.4000000), wk = 0.0400000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0100000 k( 29) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0200000 k( 30) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0200000 k( 31) = ( 0.3750000 0.2000000 -0.0000000), wk = 0.0200000 k( 32) = ( 0.3750000 0.2000000 0.2000000), wk = 0.0400000 k( 33) = ( 0.3750000 0.2000000 0.4000000), wk = 0.0400000 k( 34) = ( 0.3750000 0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.3750000 0.4000000 0.2000000), wk = 0.0400000 k( 36) = ( 0.3750000 0.4000000 0.4000000), wk = 0.0400000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0050000 k( 38) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0100000 k( 39) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0100000 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0100000 k( 41) = ( -0.5000000 0.2000000 0.2000000), wk = 0.0200000 k( 42) = ( -0.5000000 0.2000000 0.4000000), wk = 0.0200000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0100000 k( 44) = ( -0.5000000 0.4000000 0.2000000), wk = 0.0200000 k( 45) = ( -0.5000000 0.4000000 0.4000000), wk = 0.0200000 Dense grid: 156841 G-vectors FFT dimensions: ( 50, 80, 81) Smooth grid: 35171 G-vectors FFT dimensions: ( 30, 48, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 288, 52) NL pseudopotentials 0.21 Mb ( 144, 96) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.04 Mb ( 4902) G-vector shells 0.02 Mb ( 2427) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 288, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.15 Mb ( 96, 2, 52) Arrays for rho mixing 1.46 Mb ( 12000, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 43.99042, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 66.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.6 total cpu time spent up to now is 19.3 secs total energy = -454.19123535 Ry Harris-Foulkes estimate = -454.22452048 Ry estimated scf accuracy < 0.08042259 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.5 total cpu time spent up to now is 25.0 secs total energy = -454.19298232 Ry Harris-Foulkes estimate = -454.19908590 Ry estimated scf accuracy < 0.01509496 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.43E-05, avg # of iterations = 4.4 total cpu time spent up to now is 33.1 secs total energy = -454.19637176 Ry Harris-Foulkes estimate = -454.19722236 Ry estimated scf accuracy < 0.00298195 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-06, avg # of iterations = 2.7 total cpu time spent up to now is 39.6 secs total energy = -454.19654969 Ry Harris-Foulkes estimate = -454.19683737 Ry estimated scf accuracy < 0.00085875 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 3.1 total cpu time spent up to now is 45.7 secs total energy = -454.19668589 Ry Harris-Foulkes estimate = -454.19672041 Ry estimated scf accuracy < 0.00010570 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.40E-07, avg # of iterations = 3.1 total cpu time spent up to now is 52.3 secs total energy = -454.19670313 Ry Harris-Foulkes estimate = -454.19670496 Ry estimated scf accuracy < 0.00000615 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 4.0 total cpu time spent up to now is 59.0 secs total energy = -454.19670429 Ry Harris-Foulkes estimate = -454.19670449 Ry estimated scf accuracy < 0.00000110 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.50E-09, avg # of iterations = 3.3 total cpu time spent up to now is 65.9 secs total energy = -454.19670446 Ry Harris-Foulkes estimate = -454.19670454 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.73E-10, avg # of iterations = 3.1 total cpu time spent up to now is 72.4 secs total energy = -454.19670454 Ry Harris-Foulkes estimate = -454.19670453 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.47E-11, avg # of iterations = 3.6 total cpu time spent up to now is 80.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4393 PWs) bands (ev): -67.4042 -67.4042 -67.4030 -67.4030 -34.3435 -34.3435 -34.3381 -34.3381 -34.0616 -34.0616 -34.0525 -34.0525 -34.0486 -34.0486 -34.0473 -34.0473 -0.5284 -0.5284 -0.4703 -0.4703 -0.4572 -0.4572 -0.4114 -0.4114 0.2802 0.2802 0.2872 0.2872 0.3124 0.3124 0.3523 0.3523 0.5695 0.5695 0.5872 0.5872 0.7446 0.7446 6.2983 6.2983 6.5549 6.5549 6.9180 6.9180 8.5037 8.5037 12.1259 12.1259 12.4385 12.4385 13.6142 13.6142 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1223 ( 4410 PWs) bands (ev): -67.4042 -67.4042 -67.4030 -67.4030 -34.3434 -34.3434 -34.3382 -34.3382 -34.0615 -34.0615 -34.0526 -34.0526 -34.0486 -34.0486 -34.0473 -34.0473 -0.5234 -0.5234 -0.4518 -0.4518 -0.4423 -0.4423 -0.4122 -0.4122 0.2773 0.2773 0.2850 0.2850 0.3121 0.3121 0.3503 0.3503 0.5428 0.5428 0.5800 0.5800 0.9780 0.9780 4.5246 4.5246 7.1747 7.1747 7.8677 7.8677 9.4611 9.4611 10.8128 10.8128 11.1927 11.1927 15.0834 15.0834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2446 ( 4404 PWs) bands (ev): -67.4042 -67.4042 -67.4030 -67.4030 -34.3433 -34.3433 -34.3382 -34.3382 -34.0613 -34.0613 -34.0528 -34.0528 -34.0486 -34.0486 -34.0473 -34.0473 -0.5150 -0.5150 -0.4256 -0.4256 -0.4167 -0.4167 -0.4095 -0.4095 0.2680 0.2680 0.2845 0.2845 0.3084 0.3084 0.3455 0.3455 0.5038 0.5038 0.5668 0.5668 1.6585 1.6585 2.9566 2.9566 7.9222 7.9222 8.5920 8.5920 9.2992 9.2992 9.5519 9.5519 12.2244 12.2244 15.4141 15.4141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1290-0.0000 ( 4411 PWs) bands (ev): -67.4041 -67.4041 -67.4031 -67.4031 -34.3430 -34.3430 -34.3386 -34.3386 -34.0609 -34.0609 -34.0539 -34.0539 -34.0481 -34.0481 -34.0472 -34.0472 -0.5154 -0.5154 -0.4938 -0.4938 -0.4287 -0.4287 -0.3809 -0.3809 0.2616 0.2616 0.2835 0.2835 0.3059 0.3059 0.3647 0.3647 0.5273 0.5273 0.6012 0.6012 1.0021 1.0021 4.8608 4.8608 6.8282 6.8282 7.0866 7.0866 10.3132 10.3132 10.7288 10.7288 10.9362 10.9362 15.1397 15.1398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1290 0.1223 ( 4407 PWs) bands (ev): -67.4041 -67.4041 -67.4031 -67.4031 -34.3429 -34.3429 -34.3387 -34.3387 -34.0608 -34.0608 -34.0540 -34.0540 -34.0481 -34.0481 -34.0472 -34.0472 -0.5136 -0.5136 -0.4764 -0.4764 -0.4268 -0.4268 -0.3766 -0.3766 0.2573 0.2573 0.2845 0.2845 0.3056 0.3056 0.3612 0.3612 0.5154 0.5154 0.5891 0.5891 1.2374 1.2374 4.6433 4.6433 5.4311 5.4311 8.5012 8.5012 9.6094 9.6094 10.6742 10.6742 12.7608 12.7608 14.1009 14.1009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1290 0.2446 ( 4403 PWs) bands (ev): -67.4041 -67.4041 -67.4031 -67.4031 -34.3429 -34.3429 -34.3387 -34.3387 -34.0607 -34.0607 -34.0541 -34.0541 -34.0480 -34.0480 -34.0473 -34.0473 -0.5088 -0.5088 -0.4550 -0.4550 -0.4167 -0.4167 -0.3692 -0.3692 0.2523 0.2523 0.2849 0.2849 0.3015 0.3015 0.3517 0.3517 0.4966 0.4966 0.5712 0.5712 1.9201 1.9201 3.2271 3.2271 5.9510 5.9510 7.1797 7.1797 10.9727 10.9727 11.9329 11.9329 12.5803 12.5803 15.5258 15.5259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2579-0.0000 ( 4425 PWs) bands (ev): -67.4038 -67.4038 -67.4034 -67.4034 -34.3417 -34.3417 -34.3400 -34.3400 -34.0591 -34.0591 -34.0565 -34.0565 -34.0475 -34.0475 -34.0472 -34.0472 -0.4906 -0.4906 -0.4752 -0.4752 -0.4180 -0.4180 -0.3676 -0.3676 0.2504 0.2504 0.2696 0.2696 0.3125 0.3125 0.3615 0.3615 0.5163 0.5163 0.5601 0.5601 1.7998 1.7998 3.1141 3.1141 7.5046 7.5046 7.6087 7.6087 9.2714 9.2714 9.3239 9.3239 13.3873 13.3873 15.9644 15.9644 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2579 0.1223 ( 4391 PWs) bands (ev): -67.4038 -67.4038 -67.4034 -67.4034 -34.3416 -34.3416 -34.3400 -34.3400 -34.0590 -34.0590 -34.0565 -34.0565 -34.0474 -34.0474 -34.0472 -34.0472 -0.4930 -0.4930 -0.4750 -0.4750 -0.4077 -0.4077 -0.3646 -0.3646 0.2489 0.2489 0.2683 0.2683 0.3093 0.3093 0.3534 0.3534 0.5146 0.5146 0.5560 0.5560 2.0401 2.0401 3.3527 3.3527 5.6862 5.6862 6.9189 6.9189 10.3543 10.3543 11.5034 11.5034 13.5731 13.5731 16.0018 16.0018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2579 0.2446 ( 4417 PWs) bands (ev): -67.4038 -67.4038 -67.4034 -67.4034 -34.3417 -34.3417 -34.3401 -34.3401 -34.0591 -34.0591 -34.0566 -34.0566 -34.0473 -34.0473 -34.0471 -34.0471 -0.4947 -0.4947 -0.4780 -0.4780 -0.3901 -0.3901 -0.3608 -0.3608 0.2477 0.2477 0.2686 0.2686 0.3038 0.3038 0.3370 0.3370 0.5144 0.5144 0.5512 0.5512 2.7191 2.7191 3.8415 3.8415 4.3098 4.3098 5.4046 5.4046 13.0149 13.0149 13.8611 13.8611 14.2525 14.2525 15.2049 15.2049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4423 PWs) bands (ev): -67.4041 -67.4041 -67.4029 -67.4029 -34.3440 -34.3440 -34.3387 -34.3387 -34.0614 -34.0614 -34.0524 -34.0524 -34.0501 -34.0501 -34.0487 -34.0487 -0.4786 -0.4786 -0.4605 -0.4605 -0.4479 -0.4479 -0.3759 -0.3759 0.2623 0.2623 0.2677 0.2677 0.3076 0.3076 0.3393 0.3393 0.5475 0.5475 0.5591 0.5591 0.9850 0.9850 6.5090 6.5090 6.8285 6.8285 7.2025 7.2025 8.6940 8.6940 12.3168 12.3168 12.4909 12.4909 12.6929 12.6929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1223 ( 4418 PWs) bands (ev): -67.4041 -67.4041 -67.4029 -67.4029 -34.3439 -34.3439 -34.3387 -34.3387 -34.0614 -34.0614 -34.0525 -34.0525 -34.0500 -34.0500 -34.0487 -34.0487 -0.4733 -0.4733 -0.4436 -0.4436 -0.4334 -0.4334 -0.3760 -0.3760 0.2561 0.2561 0.2701 0.2701 0.3078 0.3078 0.3390 0.3390 0.5238 0.5238 0.5412 0.5412 1.2219 1.2219 4.7673 4.7673 7.4553 7.4553 8.0883 8.0883 9.6840 9.6840 11.0500 11.0500 11.3891 11.3891 12.7436 12.7436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.2446 ( 4423 PWs) bands (ev): -67.4040 -67.4040 -67.4029 -67.4029 -34.3439 -34.3439 -34.3388 -34.3388 -34.0612 -34.0612 -34.0526 -34.0526 -34.0500 -34.0500 -34.0488 -34.0488 -0.4632 -0.4632 -0.4166 -0.4166 -0.4103 -0.4103 -0.3756 -0.3756 0.2431 0.2431 0.2767 0.2767 0.3105 0.3105 0.3361 0.3361 0.4800 0.4800 0.5201 0.5201 1.8980 1.8980 3.2079 3.2079 8.2004 8.2004 8.8073 8.8073 9.5379 9.5379 9.7722 9.7722 12.4451 12.4451 13.3958 13.3958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1290-0.0000 ( 4417 PWs) bands (ev): -67.4039 -67.4039 -67.4030 -67.4030 -34.3435 -34.3435 -34.3392 -34.3392 -34.0608 -34.0608 -34.0539 -34.0539 -34.0493 -34.0493 -34.0486 -34.0486 -0.4842 -0.4842 -0.4634 -0.4634 -0.4008 -0.4008 -0.3675 -0.3675 0.2442 0.2442 0.2687 0.2687 0.3068 0.3068 0.3494 0.3494 0.4890 0.4890 0.5742 0.5742 1.2506 1.2506 5.0983 5.0983 7.0990 7.0990 7.3256 7.3256 10.5270 10.5270 10.9439 10.9439 11.1639 11.1639 12.7625 12.7625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1290 0.1223 ( 4412 PWs) bands (ev): -67.4039 -67.4039 -67.4030 -67.4030 -34.3435 -34.3435 -34.3392 -34.3392 -34.0607 -34.0607 -34.0540 -34.0540 -34.0493 -34.0493 -34.0486 -34.0486 -0.4713 -0.4713 -0.4584 -0.4584 -0.3974 -0.3974 -0.3649 -0.3649 0.2391 0.2391 0.2700 0.2700 0.3075 0.3075 0.3504 0.3504 0.4796 0.4796 0.5555 0.5555 1.4853 1.4853 4.8690 4.8690 5.6988 5.6988 8.7614 8.7614 9.8298 9.8298 10.8866 10.8866 12.8915 12.8915 13.0561 13.0561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1290 0.2446 ( 4407 PWs) bands (ev): -67.4039 -67.4039 -67.4030 -67.4030 -34.3434 -34.3434 -34.3393 -34.3393 -34.0606 -34.0606 -34.0541 -34.0541 -34.0492 -34.0492 -34.0486 -34.0486 -0.4601 -0.4601 -0.4407 -0.4407 -0.3912 -0.3912 -0.3599 -0.3599 0.2329 0.2329 0.2679 0.2679 0.3087 0.3087 0.3527 0.3527 0.4600 0.4600 0.5292 0.5292 2.1607 2.1607 3.4722 3.4722 6.2025 6.2025 7.4223 7.4223 11.2074 11.2074 12.1606 12.1606 12.7849 12.7849 13.6347 13.6347 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2579-0.0000 ( 4401 PWs) bands (ev): -67.4037 -67.4037 -67.4033 -67.4033 -34.3422 -34.3422 -34.3405 -34.3405 -34.0590 -34.0590 -34.0565 -34.0565 -34.0486 -34.0486 -34.0484 -34.0484 -0.4569 -0.4569 -0.4403 -0.4403 -0.3911 -0.3911 -0.3615 -0.3615 0.2275 0.2275 0.2473 0.2473 0.3285 0.3285 0.3672 0.3672 0.4654 0.4654 0.5236 0.5236 2.0469 2.0469 3.3561 3.3561 7.7763 7.7763 7.8622 7.8622 9.4770 9.4770 9.5380 9.5380 13.4984 13.4984 13.5917 13.5917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2579 0.1223 ( 4396 PWs) bands (ev): -67.4037 -67.4037 -67.4033 -67.4033 -34.3422 -34.3422 -34.3406 -34.3406 -34.0590 -34.0590 -34.0565 -34.0565 -34.0486 -34.0486 -34.0484 -34.0484 -0.4572 -0.4572 -0.4420 -0.4420 -0.3850 -0.3850 -0.3580 -0.3580 0.2284 0.2284 0.2449 0.2449 0.3240 0.3240 0.3636 0.3636 0.4667 0.4667 0.5168 0.5168 2.2846 2.2846 3.5894 3.5894 5.9405 5.9405 7.1681 7.1681 10.5791 10.5791 11.7247 11.7247 13.6916 13.6916 13.7811 13.7811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2579 0.2446 ( 4410 PWs) bands (ev): -67.4037 -67.4037 -67.4033 -67.4033 -34.3422 -34.3422 -34.3406 -34.3406 -34.0590 -34.0590 -34.0566 -34.0566 -34.0485 -34.0485 -34.0484 -34.0484 -0.4561 -0.4561 -0.4480 -0.4480 -0.3730 -0.3730 -0.3536 -0.3536 0.2300 0.2300 0.2461 0.2461 0.3163 0.3163 0.3515 0.3515 0.4701 0.4701 0.5097 0.5097 2.9560 2.9560 4.0444 4.0444 4.5969 4.5969 5.6539 5.6539 13.2515 13.2515 14.0543 14.0543 14.2358 14.2358 14.4542 14.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4403 PWs) bands (ev): -67.4038 -67.4038 -67.4026 -67.4026 -34.3452 -34.3452 -34.3400 -34.3400 -34.0611 -34.0611 -34.0533 -34.0533 -34.0524 -34.0524 -34.0515 -34.0515 -0.4463 -0.4463 -0.4426 -0.4426 -0.3850 -0.3850 -0.3759 -0.3759 0.1607 0.1607 0.2491 0.2491 0.3274 0.3274 0.4094 0.4094 0.4796 0.4796 0.5483 0.5483 1.7438 1.7438 7.1612 7.1612 7.6035 7.6035 8.0023 8.0023 9.2635 9.2635 9.5988 9.5988 13.1324 13.1324 13.3826 13.3826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1223 ( 4393 PWs) bands (ev): -67.4038 -67.4038 -67.4026 -67.4026 -34.3452 -34.3452 -34.3400 -34.3400 -34.0610 -34.0610 -34.0532 -34.0532 -34.0524 -34.0524 -34.0516 -34.0516 -0.4354 -0.4354 -0.4319 -0.4319 -0.3806 -0.3806 -0.3708 -0.3708 0.1726 0.1726 0.2382 0.2382 0.3347 0.3347 0.4045 0.4045 0.4644 0.4644 0.5215 0.5215 1.9740 1.9740 5.4850 5.4850 8.2452 8.2452 8.7366 8.7366 9.7634 9.7634 10.4012 10.4012 11.7403 11.7403 12.0990 12.0990 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2446 ( 4411 PWs) bands (ev): -67.4038 -67.4038 -67.4027 -67.4027 -34.3451 -34.3451 -34.3402 -34.3402 -34.0609 -34.0609 -34.0532 -34.0532 -34.0525 -34.0525 -34.0517 -34.0517 -0.4192 -0.4192 -0.4115 -0.4115 -0.3764 -0.3764 -0.3614 -0.3614 0.1935 0.1935 0.2263 0.2263 0.3465 0.3465 0.3941 0.3941 0.4379 0.4379 0.4771 0.4771 2.6318 2.6318 3.9457 3.9457 8.9827 8.9827 9.4173 9.4173 10.1062 10.1062 10.2652 10.2652 10.8691 10.8691 11.7248 11.7248 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 0.9737 0.9737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1290-0.0000 ( 4395 PWs) bands (ev): -67.4037 -67.4037 -67.4027 -67.4027 -34.3447 -34.3447 -34.3405 -34.3405 -34.0605 -34.0605 -34.0547 -34.0547 -34.0518 -34.0518 -34.0512 -34.0512 -0.4659 -0.4659 -0.4010 -0.4010 -0.3771 -0.3771 -0.3691 -0.3691 0.1726 0.1726 0.2589 0.2589 0.3330 0.3330 0.3787 0.3787 0.4393 0.4393 0.5535 0.5535 2.0055 2.0055 5.8038 5.8038 7.8640 7.8640 8.0198 8.0198 9.8307 9.8307 11.1558 11.1558 11.7027 11.7027 11.8307 11.8307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1290 0.1223 ( 4404 PWs) bands (ev): -67.4037 -67.4037 -67.4028 -67.4028 -34.3447 -34.3447 -34.3406 -34.3406 -34.0605 -34.0605 -34.0547 -34.0547 -34.0518 -34.0518 -34.0513 -34.0513 -0.4529 -0.4529 -0.4018 -0.4018 -0.3780 -0.3780 -0.3648 -0.3648 0.1799 0.1799 0.2524 0.2524 0.3387 0.3387 0.3759 0.3759 0.4400 0.4400 0.5297 0.5297 2.2340 2.2340 5.5543 5.5543 6.4546 6.4546 9.3994 9.3994 10.2165 10.2165 10.4884 10.4884 11.5028 11.5028 13.3082 13.3082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1290 0.2446 ( 4412 PWs) bands (ev): -67.4036 -67.4036 -67.4028 -67.4028 -34.3447 -34.3447 -34.3406 -34.3406 -34.0604 -34.0604 -34.0548 -34.0548 -34.0518 -34.0518 -34.0513 -34.0513 -0.4308 -0.4308 -0.3995 -0.3995 -0.3781 -0.3781 -0.3642 -0.3642 0.1902 0.1902 0.2468 0.2468 0.3493 0.3493 0.3701 0.3701 0.4391 0.4391 0.4897 0.4897 2.8900 2.8900 4.1942 4.1942 6.9257 6.9257 8.1098 8.1098 10.7865 10.7865 11.6823 11.6823 12.1135 12.1135 12.8897 12.8897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2579-0.0000 ( 4402 PWs) bands (ev): -67.4034 -67.4034 -67.4030 -67.4030 -34.3435 -34.3435 -34.3419 -34.3419 -34.0590 -34.0590 -34.0569 -34.0569 -34.0513 -34.0513 -34.0511 -34.0511 -0.4346 -0.4346 -0.3930 -0.3930 -0.3719 -0.3719 -0.3619 -0.3619 0.1969 0.1969 0.2441 0.2441 0.3443 0.3443 0.3699 0.3699 0.4256 0.4256 0.5028 0.5028 2.7873 2.7873 4.0775 4.0775 8.5262 8.5262 8.5804 8.5804 9.9928 9.9928 10.1763 10.1763 10.7954 10.7954 11.9068 11.9068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2579 0.1223 ( 4400 PWs) bands (ev): -67.4034 -67.4034 -67.4030 -67.4030 -34.3434 -34.3434 -34.3419 -34.3419 -34.0590 -34.0590 -34.0569 -34.0569 -34.0513 -34.0513 -34.0510 -34.0510 -0.4310 -0.4310 -0.3973 -0.3973 -0.3747 -0.3747 -0.3651 -0.3651 0.2016 0.2016 0.2413 0.2413 0.3426 0.3426 0.3718 0.3718 0.4377 0.4377 0.4946 0.4946 3.0163 3.0163 4.2971 4.2971 6.6690 6.6690 7.8717 7.8717 10.8590 10.8590 11.2215 11.2215 12.1065 12.1065 12.4182 12.4182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2579 0.2446 ( 4396 PWs) bands (ev): -67.4034 -67.4034 -67.4030 -67.4030 -34.3434 -34.3434 -34.3419 -34.3419 -34.0590 -34.0590 -34.0570 -34.0570 -34.0512 -34.0512 -34.0509 -34.0509 -0.4247 -0.4247 -0.4043 -0.4043 -0.3795 -0.3795 -0.3714 -0.3714 0.2080 0.2080 0.2448 0.2448 0.3378 0.3378 0.3726 0.3726 0.4523 0.4523 0.4846 0.4846 3.6657 3.6657 4.6858 4.6858 5.3891 5.3891 6.3708 6.3708 11.5025 11.5025 12.3583 12.3583 12.9627 12.9627 13.6816 13.6817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4383 PWs) bands (ev): -67.4035 -67.4035 -67.4023 -67.4023 -34.3465 -34.3465 -34.3414 -34.3414 -34.0610 -34.0610 -34.0561 -34.0561 -34.0554 -34.0554 -34.0514 -34.0514 -0.4598 -0.4598 -0.4428 -0.4428 -0.4314 -0.4314 -0.3566 -0.3566 0.0688 0.0688 0.2267 0.2267 0.3244 0.3244 0.4500 0.4500 0.5512 0.5512 0.6202 0.6202 3.0297 3.0297 7.0056 7.0056 8.3086 8.3086 8.8080 8.8080 9.1876 9.1876 10.1867 10.1867 12.4042 12.4042 12.7918 12.7918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1223 ( 4382 PWs) bands (ev): -67.4035 -67.4035 -67.4024 -67.4024 -34.3464 -34.3464 -34.3414 -34.3414 -34.0610 -34.0610 -34.0561 -34.0561 -34.0554 -34.0554 -34.0514 -34.0514 -0.4536 -0.4536 -0.4351 -0.4351 -0.4228 -0.4228 -0.3591 -0.3591 0.0835 0.0835 0.2172 0.2172 0.3348 0.3348 0.4442 0.4442 0.5261 0.5261 0.6088 0.6088 3.2508 3.2508 6.6661 6.6661 7.2363 7.2363 9.4059 9.4059 9.6776 9.6776 10.8932 10.8932 11.4278 11.4278 12.6064 12.6064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2446 ( 4407 PWs) bands (ev): -67.4035 -67.4035 -67.4024 -67.4024 -34.3464 -34.3464 -34.3416 -34.3416 -34.0609 -34.0609 -34.0560 -34.0560 -34.0554 -34.0554 -34.0516 -34.0516 -0.4422 -0.4422 -0.4196 -0.4196 -0.4105 -0.4105 -0.3674 -0.3674 0.1107 0.1107 0.2051 0.2051 0.3423 0.3423 0.4490 0.4490 0.4833 0.4833 0.5837 0.5837 3.8856 3.8856 5.1528 5.1528 7.8876 7.8876 8.9920 8.9920 10.1558 10.1558 10.7168 10.7168 11.3242 11.3242 11.6351 11.6351 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 0.9492 0.9492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1290-0.0000 ( 4389 PWs) bands (ev): -67.4034 -67.4034 -67.4025 -67.4025 -34.3460 -34.3460 -34.3419 -34.3419 -34.0607 -34.0607 -34.0569 -34.0569 -34.0547 -34.0547 -34.0516 -34.0516 -0.4614 -0.4614 -0.4504 -0.4504 -0.3994 -0.3994 -0.3621 -0.3621 0.0956 0.0956 0.2475 0.2475 0.3144 0.3144 0.4005 0.4005 0.5601 0.5601 0.6091 0.6091 3.2809 3.2809 6.9776 6.9776 7.2549 7.2549 9.0268 9.0268 9.1108 9.1108 11.0153 11.0153 12.1656 12.1656 12.6546 12.6546 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 0.5900 0.5900 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1290 0.1223 ( 4404 PWs) bands (ev): -67.4034 -67.4034 -67.4025 -67.4025 -34.3460 -34.3460 -34.3420 -34.3420 -34.0607 -34.0607 -34.0570 -34.0570 -34.0546 -34.0546 -34.0517 -34.0517 -0.4593 -0.4593 -0.4442 -0.4442 -0.3991 -0.3991 -0.3677 -0.3677 0.1085 0.1085 0.2413 0.2413 0.3130 0.3130 0.4134 0.4134 0.5352 0.5352 0.6117 0.6117 3.4994 3.4994 6.7295 6.7295 7.4642 7.4642 7.5907 7.5907 10.5326 10.5326 10.7996 10.7996 11.5688 11.5688 11.7433 11.7433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1290 0.2446 ( 4398 PWs) bands (ev): -67.4034 -67.4034 -67.4025 -67.4025 -34.3459 -34.3459 -34.3420 -34.3420 -34.0606 -34.0606 -34.0570 -34.0570 -34.0546 -34.0546 -34.0518 -34.0518 -0.4566 -0.4566 -0.4319 -0.4319 -0.4014 -0.4014 -0.3758 -0.3758 0.1322 0.1322 0.2321 0.2321 0.3080 0.3080 0.4260 0.4260 0.5169 0.5169 0.6027 0.6027 4.1302 4.1302 5.3845 5.3845 7.9849 7.9849 8.0468 8.0468 9.4051 9.4051 9.4657 9.4657 12.0300 12.0300 12.6592 12.6592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2579-0.0000 ( 4391 PWs) bands (ev): -67.4031 -67.4031 -67.4027 -67.4027 -34.3448 -34.3448 -34.3432 -34.3432 -34.0596 -34.0596 -34.0583 -34.0583 -34.0535 -34.0535 -34.0524 -34.0524 -0.4417 -0.4417 -0.4381 -0.4381 -0.3926 -0.3926 -0.3785 -0.3785 0.1512 0.1512 0.2314 0.2314 0.3175 0.3175 0.3838 0.3838 0.5498 0.5498 0.5790 0.5790 4.0312 4.0312 5.2804 5.2804 7.9823 7.9823 9.0050 9.0050 9.7841 9.7841 10.0576 10.0576 11.2050 11.2050 11.2587 11.2587 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 0.8772 0.8772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2579 0.1223 ( 4390 PWs) bands (ev): -67.4031 -67.4031 -67.4027 -67.4027 -34.3447 -34.3447 -34.3432 -34.3432 -34.0597 -34.0597 -34.0583 -34.0583 -34.0535 -34.0535 -34.0524 -34.0524 -0.4539 -0.4539 -0.4385 -0.4385 -0.3980 -0.3980 -0.3820 -0.3820 0.1634 0.1634 0.2354 0.2354 0.3082 0.3082 0.3809 0.3809 0.5563 0.5563 0.5975 0.5975 4.2471 4.2471 5.4855 5.4855 7.7396 7.7396 8.1001 8.1001 9.2221 9.2221 9.5973 9.5973 11.7879 11.7879 12.2503 12.2503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2579 0.2446 ( 4381 PWs) bands (ev): -67.4031 -67.4031 -67.4027 -67.4027 -34.3447 -34.3447 -34.3432 -34.3432 -34.0597 -34.0597 -34.0584 -34.0584 -34.0534 -34.0534 -34.0523 -34.0523 -0.4675 -0.4675 -0.4495 -0.4495 -0.4027 -0.4027 -0.3873 -0.3873 0.1840 0.1840 0.2440 0.2440 0.2971 0.2971 0.3678 0.3678 0.5801 0.5801 0.6147 0.6147 4.8664 4.8664 5.8367 5.8367 6.5304 6.5304 7.4074 7.4074 9.0507 9.0507 9.7434 9.7434 10.8193 10.8193 11.5203 11.5203 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 0.1996 0.1996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4386 PWs) bands (ev): -67.4034 -67.4034 -67.4022 -67.4022 -34.3471 -34.3471 -34.3420 -34.3420 -34.0612 -34.0612 -34.0571 -34.0571 -34.0567 -34.0567 -34.0512 -34.0512 -0.4975 -0.4975 -0.4527 -0.4527 -0.4296 -0.4296 -0.3595 -0.3595 0.0382 0.0382 0.2118 0.2118 0.3319 0.3319 0.4502 0.4502 0.5562 0.5562 0.7198 0.7198 4.6855 4.6855 4.9259 4.9259 9.6968 9.6968 9.9789 9.9789 10.1460 10.1460 10.2078 10.2078 11.3271 11.3275 11.3746 11.3748 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 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 0.0000 0.1223 ( 4376 PWs) bands (ev): -67.4033 -67.4033 -67.4022 -67.4022 -34.3470 -34.3470 -34.3420 -34.3420 -34.0612 -34.0612 -34.0570 -34.0570 -34.0567 -34.0567 -34.0513 -34.0513 -0.4907 -0.4907 -0.4447 -0.4447 -0.4231 -0.4231 -0.3657 -0.3657 0.0532 0.0532 0.2022 0.2022 0.3420 0.3420 0.4508 0.4508 0.5318 0.5318 0.7049 0.7049 4.8582 4.8582 5.1979 5.1979 8.0001 8.0001 8.7213 8.7213 10.4245 10.4245 11.4248 11.4248 11.6967 11.6967 11.9403 11.9403 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2446 ( 4398 PWs) bands (ev): -67.4033 -67.4033 -67.4023 -67.4023 -34.3469 -34.3469 -34.3422 -34.3422 -34.0611 -34.0611 -34.0570 -34.0570 -34.0567 -34.0567 -34.0515 -34.0515 -0.4769 -0.4769 -0.4292 -0.4292 -0.4166 -0.4166 -0.3787 -0.3787 0.0802 0.0802 0.1889 0.1889 0.3461 0.3461 0.4728 0.4728 0.4903 0.4903 0.6724 0.6724 5.3961 5.3961 5.9450 5.9450 6.5051 6.5051 7.2705 7.2705 11.1536 11.1536 11.8986 11.8986 12.1681 12.1681 12.3551 12.3551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1290 0.0000 ( 4386 PWs) bands (ev): -67.4033 -67.4033 -67.4023 -67.4023 -34.3466 -34.3466 -34.3425 -34.3425 -34.0610 -34.0610 -34.0580 -34.0580 -34.0556 -34.0556 -34.0516 -34.0516 -0.4939 -0.4939 -0.4619 -0.4619 -0.4063 -0.4063 -0.3681 -0.3681 0.0679 0.0679 0.2300 0.2300 0.3171 0.3171 0.4164 0.4164 0.5686 0.5686 0.7028 0.7028 4.8775 4.8775 5.2351 5.2351 8.3365 8.3365 8.9352 8.9352 10.1542 10.1542 10.3909 10.3909 11.4464 11.4464 11.5176 11.5176 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1290 0.1223 ( 4382 PWs) bands (ev): -67.4032 -67.4032 -67.4023 -67.4023 -34.3465 -34.3465 -34.3425 -34.3425 -34.0609 -34.0609 -34.0580 -34.0580 -34.0556 -34.0556 -34.0516 -34.0516 -0.4967 -0.4967 -0.4524 -0.4524 -0.4085 -0.4085 -0.3741 -0.3741 0.0809 0.0809 0.2262 0.2262 0.3114 0.3114 0.4342 0.4342 0.5499 0.5499 0.7012 0.7012 5.0558 5.0558 5.4916 5.4916 8.2330 8.2330 8.5089 8.5089 8.6445 8.6445 10.3463 10.3463 11.8054 11.8054 12.7135 12.7135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1290 0.2446 ( 4392 PWs) bands (ev): -67.4032 -67.4032 -67.4024 -67.4024 -34.3465 -34.3465 -34.3426 -34.3426 -34.0609 -34.0609 -34.0580 -34.0580 -34.0555 -34.0555 -34.0517 -34.0517 -0.4969 -0.4969 -0.4455 -0.4455 -0.4129 -0.4129 -0.3790 -0.3790 0.1048 0.1048 0.2194 0.2194 0.3019 0.3019 0.4445 0.4445 0.5482 0.5482 0.6878 0.6878 5.6054 5.6054 6.2013 6.2013 6.7434 6.7434 7.4116 7.4116 9.2457 9.2457 10.4770 10.4770 10.6158 10.6158 11.5326 11.5326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2579 0.0000 ( 4378 PWs) bands (ev): -67.4030 -67.4030 -67.4026 -67.4026 -34.3453 -34.3453 -34.3438 -34.3438 -34.0602 -34.0602 -34.0591 -34.0591 -34.0541 -34.0541 -34.0527 -34.0527 -0.4778 -0.4778 -0.4574 -0.4574 -0.4014 -0.4014 -0.3820 -0.3820 0.1271 0.1271 0.2070 0.2070 0.3253 0.3253 0.3986 0.3986 0.5906 0.5906 0.6524 0.6524 5.5007 5.5007 6.1016 6.1016 6.6450 6.6450 7.3996 7.3996 10.8039 10.8039 10.8628 10.8628 12.0381 12.0381 12.0667 12.0667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2579 0.1223 ( 4380 PWs) bands (ev): -67.4030 -67.4030 -67.4026 -67.4026 -34.3453 -34.3453 -34.3438 -34.3438 -34.0602 -34.0602 -34.0592 -34.0592 -34.0541 -34.0541 -34.0526 -34.0526 -0.4925 -0.4925 -0.4654 -0.4654 -0.4040 -0.4040 -0.3829 -0.3829 0.1404 0.1404 0.2143 0.2143 0.3122 0.3122 0.3929 0.3929 0.6058 0.6058 0.6720 0.6720 5.6940 5.6940 6.3144 6.3144 6.8575 6.8575 7.5078 7.5078 8.9892 8.9892 10.2059 10.2059 10.4142 10.4142 11.4151 11.4151 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 0.9581 0.9581 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2579 0.2446 ( 4404 PWs) bands (ev): -67.4030 -67.4030 -67.4026 -67.4026 -34.3453 -34.3453 -34.3438 -34.3438 -34.0603 -34.0603 -34.0593 -34.0593 -34.0540 -34.0540 -34.0526 -34.0526 -0.5109 -0.5109 -0.4856 -0.4856 -0.4038 -0.4038 -0.3859 -0.3859 0.1629 0.1629 0.2271 0.2271 0.2961 0.2961 0.3762 0.3762 0.6412 0.6412 0.6928 0.6928 6.2717 6.2717 6.8793 6.8793 7.3657 7.3657 7.5416 7.5416 7.5654 7.5654 8.7303 8.7303 9.5930 9.5930 10.1255 10.1255 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0318 ev ! total energy = -454.19670456 Ry Harris-Foulkes estimate = -454.19670455 Ry estimated scf accuracy < 5.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -248.16721595 Ry hartree contribution = 142.68412605 Ry xc contribution = -80.89830145 Ry ewald contribution = -267.81521044 Ry smearing contrib. (-TS) = -0.00010277 Ry convergence has been achieved in 10 iterations Writing output data file MgCd.save init_run : 2.44s CPU 2.76s WALL ( 1 calls) electrons : 75.52s CPU 76.07s WALL ( 1 calls) Called by init_run: wfcinit : 1.83s CPU 1.98s WALL ( 1 calls) potinit : 0.09s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 63.27s CPU 63.61s WALL ( 11 calls) sum_band : 10.22s CPU 10.30s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.17s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.15s WALL ( 11 calls) newd : 1.88s CPU 1.89s WALL ( 11 calls) mix_rho : 0.09s CPU 0.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.12s WALL ( 1035 calls) cegterg : 61.14s CPU 61.45s WALL ( 495 calls) Called by sum_band: sum_band:bec : 0.43s CPU 0.60s WALL ( 495 calls) addusdens : 0.95s CPU 0.95s WALL ( 11 calls) Called by *egterg: h_psi : 42.02s CPU 43.04s WALL ( 2291 calls) s_psi : 2.29s CPU 2.29s WALL ( 2291 calls) g_psi : 0.08s CPU 0.10s WALL ( 1751 calls) cdiaghg : 12.30s CPU 12.21s WALL ( 2201 calls) cegterg:over : 1.79s CPU 1.62s WALL ( 1751 calls) cegterg:upda : 0.55s CPU 0.80s WALL ( 1751 calls) cegterg:last : 0.24s CPU 0.30s WALL ( 495 calls) Called by h_psi: h_psi:vloc : 39.33s CPU 40.00s WALL ( 2291 calls) h_psi:vnl : 2.67s CPU 2.97s WALL ( 2291 calls) add_vuspsi : 1.11s CPU 1.52s WALL ( 2291 calls) General routines calbec : 2.16s CPU 1.89s WALL ( 2786 calls) fft : 0.36s CPU 0.40s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 45.06s CPU 44.50s WALL ( 330652 calls) interpolate : 0.11s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 35.90s CPU 29.07s WALL ( 331075 calls) PWSCF : 1m21.60s CPU 1m24.15s WALL This run was terminated on: 15: 6:40 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=