Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52: 1 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 29 8 4355 964 154 Max 82 30 9 4358 990 157 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/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: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 0.20 Mb ( 246, 52) NL pseudopotentials 0.18 Mb ( 123, 96) Each V/rho on FFT grid 0.18 Mb ( 12000) Each G-vector array 0.03 Mb ( 4357) G-vector shells 0.02 Mb ( 2207) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.78 Mb ( 246, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) 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 3.4 secs per-process dynamical memory: 32.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.13E-04, avg # of iterations = 4.8 total cpu time spent up to now is 14.8 secs total energy = -454.16512772 Ry Harris-Foulkes estimate = -454.22451575 Ry estimated scf accuracy < 0.08040048 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.0 total cpu time spent up to now is 21.3 secs total energy = -454.18148903 Ry Harris-Foulkes estimate = -454.21424377 Ry estimated scf accuracy < 0.06009090 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 3.1 total cpu time spent up to now is 26.4 secs total energy = -454.19622820 Ry Harris-Foulkes estimate = -454.19703632 Ry estimated scf accuracy < 0.00184271 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-06, avg # of iterations = 3.9 total cpu time spent up to now is 31.7 secs total energy = -454.19665354 Ry Harris-Foulkes estimate = -454.19672598 Ry estimated scf accuracy < 0.00015654 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-07, avg # of iterations = 3.2 total cpu time spent up to now is 36.8 secs total energy = -454.19670071 Ry Harris-Foulkes estimate = -454.19670596 Ry estimated scf accuracy < 0.00001366 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.7 total cpu time spent up to now is 42.1 secs total energy = -454.19670446 Ry Harris-Foulkes estimate = -454.19670450 Ry estimated scf accuracy < 0.00000022 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-10, avg # of iterations = 4.0 total cpu time spent up to now is 48.0 secs total energy = -454.19670456 Ry Harris-Foulkes estimate = -454.19670457 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 3.4 total cpu time spent up to now is 53.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4393 PWs) bands (ev): -67.4040 -67.4040 -67.4029 -67.4029 -34.3433 -34.3433 -34.3380 -34.3380 -34.0614 -34.0614 -34.0524 -34.0524 -34.0485 -34.0485 -34.0471 -34.0471 -0.5282 -0.5282 -0.4701 -0.4701 -0.4569 -0.4569 -0.4111 -0.4111 0.2805 0.2805 0.2875 0.2875 0.3126 0.3126 0.3526 0.3526 0.5698 0.5698 0.5874 0.5874 0.7446 0.7446 6.2984 6.2984 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): -67.4040 -67.4040 -67.4029 -67.4029 -34.3433 -34.3433 -34.3380 -34.3380 -34.0614 -34.0614 -34.0525 -34.0525 -34.0485 -34.0485 -34.0472 -34.0472 -0.5232 -0.5232 -0.4515 -0.4515 -0.4421 -0.4421 -0.4120 -0.4120 0.2775 0.2775 0.2853 0.2853 0.3123 0.3123 0.3505 0.3505 0.5431 0.5431 0.5802 0.5802 0.9781 0.9781 4.5246 4.5246 7.1748 7.1748 7.8677 7.8677 9.4611 9.4611 10.8128 10.8128 11.1927 11.1927 15.0836 15.0836 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): -67.4040 -67.4040 -67.4029 -67.4029 -34.3432 -34.3432 -34.3381 -34.3381 -34.0612 -34.0612 -34.0527 -34.0527 -34.0484 -34.0484 -34.0472 -34.0472 -0.5147 -0.5147 -0.4254 -0.4254 -0.4164 -0.4164 -0.4093 -0.4093 0.2683 0.2683 0.2847 0.2847 0.3087 0.3087 0.3457 0.3457 0.5041 0.5041 0.5670 0.5670 1.6585 1.6585 2.9566 2.9566 7.9222 7.9222 8.5920 8.5920 9.2992 9.2992 9.5520 9.5520 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): -67.4039 -67.4039 -67.4030 -67.4030 -34.3429 -34.3429 -34.3385 -34.3385 -34.0608 -34.0608 -34.0537 -34.0537 -34.0479 -34.0479 -34.0471 -34.0471 -0.5152 -0.5152 -0.4936 -0.4936 -0.4285 -0.4285 -0.3806 -0.3806 0.2619 0.2619 0.2838 0.2838 0.3061 0.3061 0.3650 0.3650 0.5275 0.5275 0.6015 0.6015 1.0021 1.0021 4.8608 4.8608 6.8282 6.8282 7.0867 7.0867 10.3132 10.3132 10.7288 10.7288 10.9362 10.9362 15.1398 15.1399 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): -67.4039 -67.4039 -67.4030 -67.4030 -34.3428 -34.3428 -34.3385 -34.3385 -34.0607 -34.0607 -34.0538 -34.0538 -34.0479 -34.0479 -34.0471 -34.0471 -0.5133 -0.5133 -0.4761 -0.4761 -0.4265 -0.4265 -0.3764 -0.3764 0.2576 0.2576 0.2847 0.2847 0.3059 0.3059 0.3615 0.3615 0.5156 0.5156 0.5893 0.5893 1.2374 1.2374 4.6434 4.6434 5.4311 5.4311 8.5012 8.5012 9.6095 9.6095 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): -67.4039 -67.4039 -67.4030 -67.4030 -34.3427 -34.3427 -34.3386 -34.3386 -34.0606 -34.0606 -34.0539 -34.0539 -34.0479 -34.0479 -34.0471 -34.0471 -0.5085 -0.5085 -0.4548 -0.4548 -0.4165 -0.4165 -0.3690 -0.3690 0.2525 0.2525 0.2852 0.2852 0.3017 0.3017 0.3520 0.3520 0.4969 0.4969 0.5714 0.5714 1.9201 1.9201 3.2271 3.2271 5.9510 5.9510 7.1798 7.1798 10.9728 10.9728 11.9329 11.9329 12.5804 12.5804 15.5259 15.5260 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): -67.4037 -67.4037 -67.4033 -67.4033 -34.3416 -34.3416 -34.3399 -34.3399 -34.0589 -34.0589 -34.0563 -34.0563 -34.0473 -34.0473 -34.0471 -34.0471 -0.4903 -0.4903 -0.4749 -0.4749 -0.4178 -0.4178 -0.3674 -0.3674 0.2506 0.2506 0.2699 0.2699 0.3128 0.3128 0.3618 0.3618 0.5165 0.5165 0.5603 0.5603 1.7999 1.7999 3.1141 3.1141 7.5046 7.5046 7.6087 7.6087 9.2714 9.2714 9.3239 9.3239 13.3873 13.3873 15.9642 15.9643 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): -67.4036 -67.4036 -67.4033 -67.4033 -34.3415 -34.3415 -34.3399 -34.3399 -34.0589 -34.0589 -34.0564 -34.0564 -34.0472 -34.0472 -34.0470 -34.0470 -0.4927 -0.4927 -0.4748 -0.4748 -0.4074 -0.4074 -0.3643 -0.3643 0.2491 0.2491 0.2685 0.2685 0.3096 0.3096 0.3537 0.3537 0.5148 0.5148 0.5562 0.5562 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 16.0023 16.0024 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): -67.4037 -67.4037 -67.4033 -67.4033 -34.3415 -34.3415 -34.3399 -34.3399 -34.0589 -34.0589 -34.0565 -34.0565 -34.0472 -34.0472 -34.0470 -34.0470 -0.4945 -0.4945 -0.4778 -0.4778 -0.3898 -0.3898 -0.3605 -0.3605 0.2480 0.2480 0.2688 0.2688 0.3041 0.3041 0.3373 0.3373 0.5147 0.5147 0.5515 0.5515 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): -67.4039 -67.4039 -67.4028 -67.4028 -34.3439 -34.3439 -34.3385 -34.3385 -34.0613 -34.0613 -34.0523 -34.0523 -34.0499 -34.0499 -34.0485 -34.0485 -0.4784 -0.4784 -0.4603 -0.4603 -0.4476 -0.4476 -0.3756 -0.3756 0.2626 0.2626 0.2679 0.2679 0.3078 0.3078 0.3395 0.3395 0.5478 0.5478 0.5594 0.5594 0.9850 0.9850 6.5091 6.5091 6.8285 6.8285 7.2025 7.2025 8.6941 8.6941 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): -67.4039 -67.4039 -67.4028 -67.4028 -34.3438 -34.3438 -34.3386 -34.3386 -34.0612 -34.0612 -34.0523 -34.0523 -34.0499 -34.0499 -34.0486 -34.0486 -0.4730 -0.4730 -0.4433 -0.4433 -0.4331 -0.4331 -0.3758 -0.3758 0.2564 0.2564 0.2704 0.2704 0.3080 0.3080 0.3392 0.3392 0.5241 0.5241 0.5414 0.5414 1.2219 1.2219 4.7673 4.7673 7.4554 7.4554 8.0883 8.0883 9.6840 9.6840 11.0500 11.0500 11.3891 11.3891 12.7437 12.7437 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): -67.4039 -67.4039 -67.4028 -67.4028 -34.3437 -34.3437 -34.3387 -34.3387 -34.0611 -34.0611 -34.0525 -34.0525 -34.0499 -34.0499 -34.0486 -34.0486 -0.4630 -0.4630 -0.4163 -0.4163 -0.4100 -0.4100 -0.3754 -0.3754 0.2434 0.2434 0.2769 0.2769 0.3108 0.3108 0.3363 0.3363 0.4802 0.4802 0.5203 0.5203 1.8980 1.8980 3.2079 3.2079 8.2004 8.2004 8.8073 8.8073 9.5379 9.5379 9.7723 9.7723 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): -67.4038 -67.4038 -67.4029 -67.4029 -34.3434 -34.3434 -34.3391 -34.3391 -34.0606 -34.0606 -34.0538 -34.0538 -34.0492 -34.0492 -34.0485 -34.0485 -0.4839 -0.4839 -0.4632 -0.4632 -0.4006 -0.4006 -0.3673 -0.3673 0.2444 0.2444 0.2690 0.2690 0.3071 0.3071 0.3496 0.3496 0.4892 0.4892 0.5744 0.5744 1.2506 1.2506 5.0983 5.0983 7.0991 7.0991 7.3257 7.3257 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): -67.4038 -67.4038 -67.4029 -67.4029 -34.3433 -34.3433 -34.3391 -34.3391 -34.0606 -34.0606 -34.0538 -34.0538 -34.0491 -34.0491 -34.0485 -34.0485 -0.4711 -0.4711 -0.4582 -0.4582 -0.3971 -0.3971 -0.3647 -0.3647 0.2393 0.2393 0.2703 0.2703 0.3078 0.3078 0.3506 0.3506 0.4798 0.4798 0.5558 0.5558 1.4853 1.4853 4.8691 4.8691 5.6989 5.6989 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): -67.4038 -67.4038 -67.4029 -67.4029 -34.3433 -34.3433 -34.3392 -34.3392 -34.0605 -34.0605 -34.0539 -34.0539 -34.0491 -34.0491 -34.0485 -34.0485 -0.4599 -0.4599 -0.4404 -0.4404 -0.3909 -0.3909 -0.3597 -0.3597 0.2332 0.2332 0.2682 0.2682 0.3090 0.3090 0.3529 0.3529 0.4602 0.4602 0.5295 0.5295 2.1607 2.1607 3.4722 3.4722 6.2025 6.2025 7.4223 7.4223 11.2074 11.2074 12.1607 12.1607 12.7850 12.7850 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): -67.4035 -67.4035 -67.4032 -67.4032 -34.3421 -34.3421 -34.3404 -34.3404 -34.0589 -34.0589 -34.0563 -34.0563 -34.0485 -34.0485 -34.0483 -34.0483 -0.4566 -0.4566 -0.4401 -0.4401 -0.3908 -0.3908 -0.3612 -0.3612 0.2277 0.2277 0.2475 0.2475 0.3287 0.3287 0.3674 0.3674 0.4657 0.4657 0.5238 0.5238 2.0469 2.0469 3.3562 3.3562 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): -67.4035 -67.4035 -67.4032 -67.4032 -34.3420 -34.3420 -34.3404 -34.3404 -34.0588 -34.0588 -34.0564 -34.0564 -34.0484 -34.0484 -34.0483 -34.0483 -0.4569 -0.4569 -0.4417 -0.4417 -0.3847 -0.3847 -0.3577 -0.3577 0.2286 0.2286 0.2451 0.2451 0.3242 0.3242 0.3639 0.3639 0.4670 0.4670 0.5170 0.5170 2.2846 2.2846 3.5895 3.5895 5.9405 5.9405 7.1681 7.1681 10.5792 10.5792 11.7247 11.7247 13.6916 13.6916 13.7812 13.7812 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): -67.4035 -67.4035 -67.4032 -67.4032 -34.3420 -34.3420 -34.3405 -34.3405 -34.0589 -34.0589 -34.0565 -34.0565 -34.0484 -34.0484 -34.0483 -34.0483 -0.4559 -0.4559 -0.4477 -0.4477 -0.3728 -0.3728 -0.3534 -0.3534 0.2302 0.2302 0.2463 0.2463 0.3165 0.3165 0.3518 0.3518 0.4703 0.4703 0.5100 0.5100 2.9561 2.9561 4.0445 4.0445 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): -67.4036 -67.4036 -67.4025 -67.4025 -34.3451 -34.3451 -34.3399 -34.3399 -34.0610 -34.0610 -34.0531 -34.0531 -34.0522 -34.0522 -34.0514 -34.0514 -0.4460 -0.4460 -0.4424 -0.4424 -0.3848 -0.3848 -0.3756 -0.3756 0.1610 0.1610 0.2493 0.2493 0.3277 0.3277 0.4097 0.4097 0.4799 0.4799 0.5486 0.5486 1.7438 1.7438 7.1613 7.1613 7.6036 7.6036 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): -67.4036 -67.4036 -67.4025 -67.4025 -34.3450 -34.3450 -34.3399 -34.3399 -34.0609 -34.0609 -34.0531 -34.0531 -34.0522 -34.0522 -34.0515 -34.0515 -0.4351 -0.4351 -0.4317 -0.4317 -0.3803 -0.3803 -0.3705 -0.3705 0.1729 0.1729 0.2385 0.2385 0.3349 0.3349 0.4048 0.4048 0.4647 0.4647 0.5218 0.5218 1.9740 1.9740 5.4851 5.4851 8.2453 8.2453 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): -67.4036 -67.4036 -67.4025 -67.4025 -34.3450 -34.3450 -34.3400 -34.3400 -34.0608 -34.0608 -34.0531 -34.0531 -34.0523 -34.0523 -34.0516 -34.0516 -0.4189 -0.4189 -0.4113 -0.4113 -0.3762 -0.3762 -0.3611 -0.3611 0.1937 0.1937 0.2265 0.2265 0.3467 0.3467 0.3943 0.3943 0.4381 0.4381 0.4773 0.4773 2.6318 2.6318 3.9457 3.9457 8.9827 8.9827 9.4173 9.4173 10.1062 10.1062 10.2652 10.2652 10.8692 10.8692 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): -67.4035 -67.4035 -67.4026 -67.4026 -34.3446 -34.3446 -34.3404 -34.3404 -34.0604 -34.0604 -34.0545 -34.0545 -34.0517 -34.0517 -34.0511 -34.0511 -0.4656 -0.4656 -0.4007 -0.4007 -0.3768 -0.3768 -0.3689 -0.3689 0.1728 0.1728 0.2592 0.2592 0.3333 0.3333 0.3789 0.3789 0.4396 0.4396 0.5537 0.5537 2.0056 2.0056 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): -67.4035 -67.4035 -67.4026 -67.4026 -34.3446 -34.3446 -34.3404 -34.3404 -34.0604 -34.0604 -34.0546 -34.0546 -34.0517 -34.0517 -34.0511 -34.0511 -0.4527 -0.4527 -0.4015 -0.4015 -0.3778 -0.3778 -0.3646 -0.3646 0.1801 0.1801 0.2527 0.2527 0.3389 0.3389 0.3761 0.3761 0.4402 0.4402 0.5300 0.5300 2.2340 2.2340 5.5543 5.5543 6.4546 6.4546 9.3995 9.3995 10.2166 10.2166 10.4885 10.4885 11.5029 11.5029 13.3084 13.3084 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): -67.4035 -67.4035 -67.4026 -67.4026 -34.3445 -34.3445 -34.3405 -34.3405 -34.0603 -34.0603 -34.0547 -34.0547 -34.0516 -34.0516 -34.0512 -34.0512 -0.4305 -0.4305 -0.3993 -0.3993 -0.3778 -0.3778 -0.3639 -0.3639 0.1904 0.1904 0.2471 0.2471 0.3496 0.3496 0.3704 0.3704 0.4394 0.4394 0.4900 0.4900 2.8900 2.8900 4.1943 4.1943 6.9257 6.9257 8.1098 8.1098 10.7866 10.7866 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): -67.4033 -67.4033 -67.4029 -67.4029 -34.3433 -34.3433 -34.3417 -34.3417 -34.0589 -34.0589 -34.0567 -34.0567 -34.0512 -34.0512 -34.0509 -34.0509 -0.4343 -0.4343 -0.3927 -0.3927 -0.3717 -0.3717 -0.3616 -0.3616 0.1971 0.1971 0.2444 0.2444 0.3446 0.3446 0.3702 0.3702 0.4258 0.4258 0.5031 0.5031 2.7873 2.7873 4.0776 4.0776 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): -67.4033 -67.4033 -67.4029 -67.4029 -34.3433 -34.3433 -34.3417 -34.3417 -34.0589 -34.0589 -34.0568 -34.0568 -34.0512 -34.0512 -34.0509 -34.0509 -0.4308 -0.4308 -0.3970 -0.3970 -0.3745 -0.3745 -0.3649 -0.3649 0.2018 0.2018 0.2416 0.2416 0.3428 0.3428 0.3720 0.3720 0.4379 0.4379 0.4948 0.4948 3.0164 3.0164 4.2971 4.2971 6.6690 6.6690 7.8717 7.8717 10.8590 10.8590 11.2216 11.2216 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): -67.4032 -67.4032 -67.4029 -67.4029 -34.3433 -34.3433 -34.3418 -34.3418 -34.0589 -34.0589 -34.0569 -34.0569 -34.0511 -34.0511 -34.0508 -34.0508 -0.4245 -0.4245 -0.4041 -0.4041 -0.3792 -0.3792 -0.3712 -0.3712 0.2083 0.2083 0.2451 0.2451 0.3380 0.3380 0.3728 0.3728 0.4526 0.4526 0.4848 0.4848 3.6658 3.6658 4.6858 4.6858 5.3892 5.3892 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): -67.4034 -67.4034 -67.4022 -67.4022 -34.3463 -34.3463 -34.3413 -34.3413 -34.0609 -34.0609 -34.0560 -34.0560 -34.0552 -34.0552 -34.0512 -34.0512 -0.4596 -0.4596 -0.4425 -0.4425 -0.4311 -0.4311 -0.3563 -0.3563 0.0690 0.0690 0.2269 0.2269 0.3246 0.3246 0.4503 0.4503 0.5515 0.5515 0.6205 0.6205 3.0297 3.0297 7.0057 7.0057 8.3087 8.3087 8.8080 8.8080 9.1877 9.1877 10.1867 10.1867 12.4042 12.4043 12.7919 12.7922 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): -67.4033 -67.4033 -67.4022 -67.4022 -34.3463 -34.3463 -34.3413 -34.3413 -34.0608 -34.0608 -34.0559 -34.0559 -34.0552 -34.0552 -34.0513 -34.0513 -0.4534 -0.4534 -0.4348 -0.4348 -0.4225 -0.4225 -0.3589 -0.3589 0.0838 0.0838 0.2175 0.2175 0.3350 0.3350 0.4444 0.4444 0.5263 0.5263 0.6090 0.6090 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): -67.4033 -67.4033 -67.4023 -67.4023 -34.3463 -34.3463 -34.3414 -34.3414 -34.0608 -34.0608 -34.0559 -34.0559 -34.0553 -34.0553 -34.0515 -34.0515 -0.4420 -0.4420 -0.4194 -0.4194 -0.4102 -0.4102 -0.3671 -0.3671 0.1110 0.1110 0.2053 0.2053 0.3425 0.3425 0.4492 0.4492 0.4836 0.4836 0.5839 0.5839 3.8856 3.8856 5.1528 5.1528 7.8876 7.8876 8.9920 8.9920 10.1558 10.1558 10.7168 10.7168 11.3243 11.3243 11.6352 11.6352 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): -67.4033 -67.4033 -67.4023 -67.4023 -34.3459 -34.3459 -34.3418 -34.3418 -34.0605 -34.0605 -34.0568 -34.0568 -34.0545 -34.0545 -34.0515 -34.0515 -0.4611 -0.4611 -0.4502 -0.4502 -0.3991 -0.3991 -0.3618 -0.3618 0.0959 0.0959 0.2477 0.2477 0.3146 0.3146 0.4008 0.4008 0.5604 0.5604 0.6093 0.6093 3.2810 3.2810 6.9777 6.9777 7.2549 7.2549 9.0269 9.0269 9.1109 9.1109 11.0154 11.0154 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): -67.4033 -67.4033 -67.4024 -67.4024 -34.3459 -34.3459 -34.3418 -34.3418 -34.0605 -34.0605 -34.0568 -34.0568 -34.0545 -34.0545 -34.0516 -34.0516 -0.4591 -0.4591 -0.4439 -0.4439 -0.3989 -0.3989 -0.3675 -0.3675 0.1088 0.1088 0.2415 0.2415 0.3132 0.3132 0.4136 0.4136 0.5355 0.5355 0.6120 0.6120 3.4994 3.4994 6.7296 6.7296 7.4642 7.4642 7.5907 7.5907 10.5327 10.5327 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): -67.4032 -67.4032 -67.4024 -67.4024 -34.3458 -34.3458 -34.3419 -34.3419 -34.0605 -34.0605 -34.0568 -34.0568 -34.0544 -34.0544 -34.0516 -34.0516 -0.4564 -0.4564 -0.4316 -0.4316 -0.4012 -0.4012 -0.3756 -0.3756 0.1324 0.1324 0.2323 0.2323 0.3082 0.3082 0.4263 0.4263 0.5171 0.5171 0.6030 0.6030 4.1303 4.1303 5.3845 5.3845 7.9849 7.9849 8.0468 8.0468 9.4051 9.4051 9.4658 9.4658 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): -67.4030 -67.4030 -67.4026 -67.4026 -34.3446 -34.3446 -34.3431 -34.3431 -34.0595 -34.0595 -34.0581 -34.0581 -34.0534 -34.0534 -34.0523 -34.0523 -0.4414 -0.4414 -0.4378 -0.4378 -0.3923 -0.3923 -0.3783 -0.3783 0.1515 0.1515 0.2317 0.2317 0.3177 0.3177 0.3841 0.3841 0.5501 0.5501 0.5793 0.5793 4.0312 4.0312 5.2804 5.2804 7.9823 7.9823 9.0051 9.0051 9.7841 9.7841 10.0576 10.0576 11.2051 11.2051 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 0.8773 0.8773 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): -67.4030 -67.4030 -67.4026 -67.4026 -34.3446 -34.3446 -34.3431 -34.3431 -34.0595 -34.0595 -34.0582 -34.0582 -34.0533 -34.0533 -34.0523 -34.0523 -0.4537 -0.4537 -0.4383 -0.4383 -0.3978 -0.3978 -0.3817 -0.3817 0.1637 0.1637 0.2356 0.2356 0.3084 0.3084 0.3811 0.3811 0.5566 0.5566 0.5977 0.5977 4.2471 4.2471 5.4855 5.4855 7.7397 7.7397 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): -67.4030 -67.4030 -67.4026 -67.4026 -34.3446 -34.3446 -34.3431 -34.3431 -34.0596 -34.0596 -34.0582 -34.0582 -34.0532 -34.0532 -34.0522 -34.0522 -0.4673 -0.4673 -0.4493 -0.4493 -0.4024 -0.4024 -0.3870 -0.3870 0.1842 0.1842 0.2443 0.2443 0.2974 0.2974 0.3681 0.3681 0.5804 0.5804 0.6150 0.6150 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): -67.4032 -67.4032 -67.4021 -67.4021 -34.3469 -34.3469 -34.3419 -34.3419 -34.0611 -34.0611 -34.0570 -34.0570 -34.0565 -34.0565 -34.0510 -34.0510 -0.4973 -0.4973 -0.4525 -0.4525 -0.4294 -0.4294 -0.3593 -0.3593 0.0385 0.0385 0.2120 0.2120 0.3322 0.3322 0.4505 0.4505 0.5564 0.5564 0.7200 0.7200 4.6856 4.6856 4.9259 4.9259 9.6969 9.6969 9.9790 9.9790 10.1461 10.1461 10.2079 10.2079 11.3271 11.3272 11.3746 11.3746 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): -67.4032 -67.4032 -67.4021 -67.4021 -34.3469 -34.3469 -34.3419 -34.3419 -34.0610 -34.0610 -34.0569 -34.0569 -34.0565 -34.0565 -34.0511 -34.0511 -0.4905 -0.4905 -0.4444 -0.4444 -0.4228 -0.4228 -0.3655 -0.3655 0.0534 0.0534 0.2024 0.2024 0.3423 0.3423 0.4511 0.4511 0.5321 0.5321 0.7051 0.7051 4.8583 4.8583 5.1979 5.1979 8.0002 8.0002 8.7212 8.7212 10.4246 10.4246 11.4249 11.4249 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): -67.4032 -67.4032 -67.4021 -67.4021 -34.3468 -34.3468 -34.3420 -34.3420 -34.0610 -34.0610 -34.0568 -34.0568 -34.0566 -34.0566 -34.0513 -34.0513 -0.4767 -0.4767 -0.4289 -0.4289 -0.4164 -0.4164 -0.3784 -0.3784 0.0805 0.0805 0.1891 0.1891 0.3464 0.3464 0.4731 0.4731 0.4906 0.4906 0.6726 0.6726 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 12.3550 12.3550 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): -67.4031 -67.4031 -67.4022 -67.4022 -34.3464 -34.3464 -34.3424 -34.3424 -34.0608 -34.0608 -34.0579 -34.0579 -34.0555 -34.0555 -34.0515 -34.0515 -0.4936 -0.4936 -0.4616 -0.4616 -0.4060 -0.4060 -0.3679 -0.3679 0.0681 0.0681 0.2302 0.2302 0.3174 0.3174 0.4167 0.4167 0.5689 0.5689 0.7031 0.7031 4.8776 4.8776 5.2350 5.2350 8.3365 8.3365 8.9352 8.9352 10.1542 10.1542 10.3910 10.3910 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): -67.4031 -67.4031 -67.4022 -67.4022 -34.3464 -34.3464 -34.3424 -34.3424 -34.0608 -34.0608 -34.0579 -34.0579 -34.0554 -34.0554 -34.0515 -34.0515 -0.4965 -0.4965 -0.4521 -0.4521 -0.4082 -0.4082 -0.3738 -0.3738 0.0811 0.0811 0.2265 0.2265 0.3116 0.3116 0.4345 0.4345 0.5501 0.5501 0.7014 0.7014 5.0559 5.0559 5.4916 5.4916 8.2330 8.2330 8.5089 8.5089 8.6445 8.6445 10.3463 10.3463 11.8055 11.8055 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): -67.4031 -67.4031 -67.4022 -67.4022 -34.3463 -34.3463 -34.3425 -34.3425 -34.0608 -34.0608 -34.0579 -34.0579 -34.0554 -34.0554 -34.0516 -34.0516 -0.4967 -0.4967 -0.4453 -0.4453 -0.4126 -0.4126 -0.3787 -0.3787 0.1050 0.1050 0.2196 0.2196 0.3021 0.3021 0.4448 0.4448 0.5484 0.5484 0.6881 0.6881 5.6055 5.6055 6.2012 6.2012 6.7435 6.7435 7.4116 7.4116 9.2458 9.2458 10.4771 10.4771 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): -67.4029 -67.4029 -67.4025 -67.4025 -34.3451 -34.3451 -34.3437 -34.3437 -34.0601 -34.0601 -34.0590 -34.0590 -34.0540 -34.0540 -34.0525 -34.0525 -0.4776 -0.4776 -0.4572 -0.4572 -0.4011 -0.4011 -0.3818 -0.3818 0.1274 0.1274 0.2073 0.2073 0.3256 0.3256 0.3989 0.3989 0.5908 0.5908 0.6527 0.6527 5.5007 5.5007 6.1015 6.1015 6.6451 6.6451 7.3996 7.3996 10.8039 10.8039 10.8628 10.8628 12.0382 12.0382 12.0666 12.0666 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): -67.4029 -67.4029 -67.4025 -67.4025 -34.3451 -34.3451 -34.3437 -34.3437 -34.0601 -34.0601 -34.0591 -34.0591 -34.0539 -34.0539 -34.0525 -34.0525 -0.4923 -0.4923 -0.4652 -0.4652 -0.4037 -0.4037 -0.3827 -0.3827 0.1407 0.1407 0.2146 0.2146 0.3125 0.3125 0.3932 0.3932 0.6060 0.6060 0.6723 0.6723 5.6940 5.6940 6.3143 6.3143 6.8576 6.8576 7.5078 7.5078 8.9893 8.9893 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 0.9580 0.9580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2579 0.2446 ( 4404 PWs) bands (ev): -67.4029 -67.4029 -67.4025 -67.4025 -34.3452 -34.3452 -34.3437 -34.3437 -34.0602 -34.0602 -34.0592 -34.0592 -34.0539 -34.0539 -34.0525 -34.0525 -0.5106 -0.5106 -0.4854 -0.4854 -0.4036 -0.4036 -0.3857 -0.3857 0.1632 0.1632 0.2274 0.2274 0.2964 0.2964 0.3765 0.3765 0.6414 0.6414 0.6931 0.6931 6.2717 6.2717 6.8793 6.8793 7.3657 7.3657 7.5416 7.5416 7.5655 7.5655 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 = -454.19670456 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -248.16681380 Ry hartree contribution = 142.68360705 Ry xc contribution = -80.89818461 Ry ewald contribution = -267.81521044 Ry smearing contrib. (-TS) = -0.00010276 Ry convergence has been achieved in 8 iterations Writing output data file MgCd.save init_run : 1.72s CPU 1.99s WALL ( 1 calls) electrons : 47.00s CPU 49.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.43s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 40.38s CPU 42.05s WALL ( 9 calls) sum_band : 5.91s CPU 6.31s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 0.60s CPU 0.99s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.08s WALL ( 855 calls) cegterg : 39.16s CPU 39.72s WALL ( 405 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 405 calls) addusdens : 0.44s CPU 0.77s WALL ( 9 calls) Called by *egterg: h_psi : 23.65s CPU 24.00s WALL ( 1996 calls) s_psi : 1.44s CPU 1.43s WALL ( 1996 calls) g_psi : 0.06s CPU 0.06s WALL ( 1546 calls) cdiaghg : 11.16s CPU 11.35s WALL ( 1906 calls) cegterg:over : 1.34s CPU 1.32s WALL ( 1546 calls) cegterg:upda : 1.20s CPU 1.22s WALL ( 1546 calls) cegterg:last : 0.34s CPU 0.35s WALL ( 405 calls) cdiaghg:chol : 0.65s CPU 0.67s WALL ( 1906 calls) cdiaghg:inve : 0.35s CPU 0.42s WALL ( 1906 calls) cdiaghg:para : 0.63s CPU 0.65s WALL ( 3812 calls) Called by h_psi: h_psi:vloc : 21.10s CPU 21.39s WALL ( 1996 calls) h_psi:vnl : 2.48s CPU 2.52s WALL ( 1996 calls) add_vuspsi : 1.14s CPU 1.18s WALL ( 1996 calls) General routines calbec : 1.67s CPU 1.67s WALL ( 2401 calls) fft : 0.16s CPU 0.16s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 22.32s CPU 22.53s WALL ( 290280 calls) interpolate : 0.06s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 8.73s CPU 8.65s WALL ( 290625 calls) PWSCF : 52.06s CPU 57.43s WALL This run was terminated on: 16:52:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=