Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:46:27 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 155 57 16 7705 1694 255 Max 156 58 17 7710 1715 258 Sum 5611 2053 583 277497 61335 9257 bravais-lattice index = 14 lattice parameter (alat) = 11.2284 a.u. unit-cell volume = 1001.0127 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 114.00 number of Kohn-Sham states= 136 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 646.0000 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)= 11.228408 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 277497 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 61335 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 448, 136) NL pseudopotentials 0.81 Mb ( 224, 236) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 7710) G-vector shells 0.01 Mb ( 1294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.72 Mb ( 448, 544) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.98 Mb ( 236, 2, 136) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 113.99448, renormalised to 114.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 72.5 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 15.4 secs total energy = -1053.78937879 Ry Harris-Foulkes estimate = -1059.45215895 Ry estimated scf accuracy < 7.11232546 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-03, avg # of iterations = 4.0 total cpu time spent up to now is 31.2 secs total energy = -1047.37507748 Ry Harris-Foulkes estimate = -1074.29956828 Ry estimated scf accuracy < 117.06816030 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.24E-03, avg # of iterations = 3.4 total cpu time spent up to now is 44.4 secs total energy = -1058.28137808 Ry Harris-Foulkes estimate = -1059.11312719 Ry estimated scf accuracy < 2.91070820 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 2.1 total cpu time spent up to now is 53.1 secs total energy = -1058.20092016 Ry Harris-Foulkes estimate = -1058.43676708 Ry estimated scf accuracy < 0.65511376 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 3.1 total cpu time spent up to now is 64.9 secs total energy = -1058.44249220 Ry Harris-Foulkes estimate = -1058.48465393 Ry estimated scf accuracy < 0.14196216 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 2.3 total cpu time spent up to now is 73.8 secs total energy = -1058.41116481 Ry Harris-Foulkes estimate = -1058.44779822 Ry estimated scf accuracy < 0.06135374 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 3.2 total cpu time spent up to now is 86.5 secs total energy = -1058.43694803 Ry Harris-Foulkes estimate = -1058.44551212 Ry estimated scf accuracy < 0.01930405 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-05, avg # of iterations = 3.0 total cpu time spent up to now is 96.2 secs total energy = -1058.43732293 Ry Harris-Foulkes estimate = -1058.43861192 Ry estimated scf accuracy < 0.00306633 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-06, avg # of iterations = 3.9 total cpu time spent up to now is 109.7 secs total energy = -1058.43951117 Ry Harris-Foulkes estimate = -1058.43965795 Ry estimated scf accuracy < 0.00060845 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.34E-07, avg # of iterations = 2.1 total cpu time spent up to now is 118.4 secs total energy = -1058.43942060 Ry Harris-Foulkes estimate = -1058.43953287 Ry estimated scf accuracy < 0.00033635 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 3.0 total cpu time spent up to now is 129.9 secs total energy = -1058.43947591 Ry Harris-Foulkes estimate = -1058.43948017 Ry estimated scf accuracy < 0.00004875 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-08, avg # of iterations = 3.9 total cpu time spent up to now is 139.9 secs total energy = -1058.43947099 Ry Harris-Foulkes estimate = -1058.43947960 Ry estimated scf accuracy < 0.00002346 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 3.8 total cpu time spent up to now is 150.6 secs total energy = -1058.43947363 Ry Harris-Foulkes estimate = -1058.43947347 Ry estimated scf accuracy < 0.00000368 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-09, avg # of iterations = 4.6 total cpu time spent up to now is 162.2 secs total energy = -1058.43947314 Ry Harris-Foulkes estimate = -1058.43947410 Ry estimated scf accuracy < 0.00000301 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 1.3 total cpu time spent up to now is 170.4 secs total energy = -1058.43947286 Ry Harris-Foulkes estimate = -1058.43947324 Ry estimated scf accuracy < 0.00000115 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 3.8 total cpu time spent up to now is 182.0 secs total energy = -1058.43947321 Ry Harris-Foulkes estimate = -1058.43947321 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 4.9 total cpu time spent up to now is 199.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7727 PWs) bands (ev): -64.6289 -64.6289 -64.6224 -64.6224 -64.6223 -64.6223 -64.6223 -64.6223 -56.8532 -56.8532 -56.8515 -56.8515 -31.5989 -31.5989 -31.5897 -31.5897 -31.5896 -31.5896 -31.5641 -31.5641 -31.3294 -31.3294 -31.3198 -31.3198 -31.3051 -31.3051 -31.3051 -31.3051 -31.2763 -31.2763 -31.2763 -31.2763 -31.2728 -31.2728 -31.2728 -31.2728 -31.2012 -31.2012 -31.1921 -31.1921 -30.3671 -30.3671 -30.3671 -30.3671 -30.3588 -30.3588 -30.3588 -30.3588 -10.3217 -10.3217 -9.2227 -9.2227 -9.0499 -9.0499 -9.0430 -9.0430 -9.0429 -9.0429 -8.8554 -8.8554 -8.8486 -8.8486 -8.8486 -8.8486 2.4526 2.4526 3.0187 3.0187 3.0294 3.0294 3.0294 3.0294 3.0399 3.0399 3.1616 3.1616 3.1616 3.1616 4.8684 4.8684 4.8685 4.8685 4.8685 4.8685 4.9693 4.9693 4.9745 4.9745 4.9746 4.9746 5.8673 5.8673 5.8673 5.8673 6.0015 6.0015 6.0192 6.0192 6.0193 6.0193 6.3674 6.3674 6.3848 6.3848 6.3848 6.3848 6.6185 6.6185 6.6359 6.6359 6.6360 6.6360 9.1817 9.1817 9.1817 9.1817 9.2319 9.2319 9.2319 9.2319 10.0783 10.0783 10.0783 10.0783 10.0845 10.0845 10.7781 10.7781 10.7781 10.7781 10.7986 10.7986 12.2081 12.2081 16.6923 16.6986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.9975 0.9975 0.9071 0.9071 0.9071 0.9071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 7652 PWs) bands (ev): -64.6284 -64.6284 -64.6228 -64.6228 -64.6223 -64.6223 -64.6223 -64.6223 -56.8530 -56.8530 -56.8516 -56.8516 -31.5972 -31.5972 -31.5894 -31.5894 -31.5882 -31.5882 -31.5656 -31.5656 -31.3279 -31.3279 -31.3180 -31.3180 -31.3055 -31.3055 -31.3024 -31.3024 -31.2792 -31.2792 -31.2781 -31.2781 -31.2742 -31.2742 -31.2736 -31.2736 -31.1999 -31.1999 -31.1928 -31.1928 -30.3672 -30.3672 -30.3661 -30.3661 -30.3595 -30.3595 -30.3583 -30.3583 -10.2304 -10.2304 -9.2926 -9.2926 -9.0956 -9.0956 -9.0324 -9.0324 -9.0277 -9.0277 -8.8721 -8.8721 -8.8673 -8.8673 -8.8503 -8.8503 2.5830 2.5830 3.0037 3.0037 3.1036 3.1036 3.1085 3.1085 3.2253 3.2253 3.3387 3.3387 3.3403 3.3403 4.7978 4.7978 4.8308 4.8308 4.8316 4.8316 4.9307 4.9307 4.9348 4.9348 5.0353 5.0353 5.7738 5.7738 5.7744 5.7744 5.8458 5.8458 5.8545 5.8545 6.0583 6.0583 6.0697 6.0697 6.3535 6.3535 6.3658 6.3658 6.4958 6.4958 6.5105 6.5105 6.5676 6.5676 9.2512 9.2512 9.2512 9.2512 9.2643 9.2643 9.2659 9.2659 9.9310 9.9310 10.0951 10.0951 10.0988 10.0988 10.5288 10.5288 10.7395 10.7395 10.7545 10.7545 12.7289 12.7289 16.2558 16.2558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7039 0.7039 0.7033 0.7033 0.4749 0.4749 0.4457 0.4457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 7633 PWs) bands (ev): -64.6274 -64.6274 -64.6238 -64.6238 -64.6223 -64.6223 -64.6223 -64.6223 -56.8528 -56.8528 -56.8519 -56.8519 -31.5950 -31.5950 -31.5891 -31.5891 -31.5843 -31.5843 -31.5692 -31.5692 -31.3266 -31.3266 -31.3124 -31.3124 -31.3059 -31.3059 -31.2961 -31.2961 -31.2881 -31.2881 -31.2843 -31.2843 -31.2748 -31.2748 -31.2741 -31.2741 -31.1977 -31.1977 -31.1946 -31.1946 -30.3674 -30.3674 -30.3643 -30.3643 -30.3613 -30.3613 -30.3581 -30.3581 -10.0070 -10.0070 -9.5341 -9.5341 -9.1015 -9.1015 -8.9955 -8.9955 -8.9904 -8.9904 -8.9146 -8.9146 -8.9104 -8.9104 -8.8723 -8.8723 2.8389 2.8389 3.0206 3.0206 3.2832 3.2832 3.2851 3.2851 3.6011 3.6011 3.6927 3.6927 3.6960 3.6960 4.5188 4.5188 4.7771 4.7771 4.7784 4.7784 4.8138 4.8138 4.8169 4.8169 4.9640 4.9640 5.4319 5.4319 5.4353 5.4353 5.5897 5.5897 5.5976 5.5976 5.7730 5.7730 6.2158 6.2158 6.3077 6.3077 6.3213 6.3213 6.4061 6.4061 6.4479 6.4479 6.4611 6.4611 9.2887 9.2887 9.2920 9.2920 9.3793 9.3793 9.3813 9.3813 9.7470 9.7470 10.0760 10.0760 10.1158 10.1158 10.1209 10.1209 10.6717 10.6717 10.6882 10.6882 13.8536 13.8536 15.3394 15.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1306 0.1306 0.1054 0.1054 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 7652 PWs) bands (ev): -64.6284 -64.6284 -64.6228 -64.6228 -64.6223 -64.6223 -64.6223 -64.6223 -56.8530 -56.8530 -56.8516 -56.8516 -31.5972 -31.5972 -31.5894 -31.5894 -31.5882 -31.5882 -31.5656 -31.5656 -31.3279 -31.3279 -31.3180 -31.3180 -31.3055 -31.3055 -31.3024 -31.3024 -31.2792 -31.2792 -31.2781 -31.2781 -31.2742 -31.2742 -31.2736 -31.2736 -31.1999 -31.1999 -31.1928 -31.1928 -30.3672 -30.3672 -30.3661 -30.3661 -30.3595 -30.3595 -30.3583 -30.3583 -10.2304 -10.2304 -9.2926 -9.2926 -9.0955 -9.0955 -9.0324 -9.0324 -9.0278 -9.0278 -8.8721 -8.8721 -8.8673 -8.8673 -8.8502 -8.8502 2.5830 2.5830 3.0037 3.0037 3.1036 3.1036 3.1085 3.1085 3.2253 3.2253 3.3387 3.3387 3.3403 3.3403 4.7978 4.7978 4.8307 4.8307 4.8316 4.8316 4.9307 4.9307 4.9348 4.9348 5.0354 5.0354 5.7738 5.7738 5.7744 5.7744 5.8458 5.8458 5.8545 5.8545 6.0582 6.0582 6.0697 6.0697 6.3535 6.3535 6.3658 6.3658 6.4958 6.4958 6.5106 6.5106 6.5675 6.5675 9.2512 9.2512 9.2512 9.2512 9.2643 9.2643 9.2659 9.2659 9.9310 9.9310 10.0951 10.0951 10.0987 10.0987 10.5288 10.5288 10.7395 10.7395 10.7545 10.7545 12.7289 12.7289 16.2558 16.2558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7039 0.7039 0.7033 0.7033 0.4749 0.4749 0.4457 0.4457 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 7655 PWs) bands (ev): -64.6282 -64.6282 -64.6229 -64.6229 -64.6223 -64.6223 -64.6223 -64.6223 -56.8530 -56.8530 -56.8517 -56.8517 -31.5965 -31.5965 -31.5896 -31.5896 -31.5876 -31.5876 -31.5662 -31.5662 -31.3270 -31.3270 -31.3182 -31.3182 -31.3040 -31.3040 -31.3030 -31.3030 -31.2800 -31.2800 -31.2772 -31.2772 -31.2759 -31.2759 -31.2743 -31.2743 -31.1996 -31.1996 -31.1931 -31.1931 -30.3667 -30.3667 -30.3665 -30.3665 -30.3591 -30.3591 -30.3590 -30.3590 -10.1999 -10.1999 -9.2887 -9.2887 -9.0711 -9.0711 -9.0653 -9.0653 -9.0639 -9.0639 -8.9287 -8.9287 -8.8334 -8.8334 -8.8292 -8.8292 2.6265 2.6265 2.9968 2.9968 3.1754 3.1754 3.1890 3.1890 3.1931 3.1931 3.3554 3.3554 3.4585 3.4585 4.6710 4.6710 4.7926 4.7926 4.7997 4.7997 5.0110 5.0110 5.0120 5.0120 5.0746 5.0746 5.5906 5.5906 5.6919 5.6919 5.8991 5.8991 5.9238 5.9238 5.9652 5.9652 5.9713 5.9713 6.3724 6.3724 6.3837 6.3837 6.4475 6.4475 6.4541 6.4541 6.5266 6.5266 9.2115 9.2115 9.2151 9.2151 9.3252 9.3252 9.3397 9.3397 9.9317 9.9317 10.0785 10.0785 10.0832 10.0832 10.5298 10.5298 10.6862 10.6862 10.6985 10.6985 12.8816 12.8816 16.7769 16.7783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9778 0.9778 0.9711 0.9711 0.0102 0.0102 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 7685 PWs) bands (ev): -64.6273 -64.6273 -64.6239 -64.6239 -64.6223 -64.6223 -64.6223 -64.6223 -56.8528 -56.8528 -56.8519 -56.8519 -31.5943 -31.5943 -31.5895 -31.5895 -31.5842 -31.5842 -31.5696 -31.5696 -31.3252 -31.3252 -31.3146 -31.3146 -31.3045 -31.3045 -31.2973 -31.2973 -31.2876 -31.2876 -31.2812 -31.2812 -31.2772 -31.2772 -31.2752 -31.2752 -31.1980 -31.1980 -31.1945 -31.1945 -30.3673 -30.3673 -30.3650 -30.3650 -30.3609 -30.3609 -30.3585 -30.3585 -10.0146 -10.0146 -9.4461 -9.4461 -9.1674 -9.1674 -9.0623 -9.0623 -9.0014 -9.0014 -8.9582 -8.9582 -8.8418 -8.8418 -8.8386 -8.8386 2.8329 2.8329 3.0337 3.0337 3.3532 3.3532 3.3620 3.3620 3.5106 3.5106 3.6792 3.6792 3.7594 3.7594 4.4878 4.4878 4.6285 4.6285 4.6989 4.6989 4.9255 4.9255 4.9604 4.9604 5.1162 5.1162 5.2082 5.2082 5.3767 5.3767 5.4681 5.4681 5.8396 5.8396 5.9346 5.9346 6.0019 6.0019 6.2579 6.2579 6.3120 6.3120 6.3825 6.3825 6.3977 6.3977 6.4959 6.4959 9.2345 9.2345 9.2797 9.2797 9.3785 9.3785 9.4371 9.4371 9.8423 9.8423 9.9436 9.9436 10.0830 10.0830 10.3129 10.3129 10.5690 10.5690 10.6348 10.6348 13.7792 13.7792 15.9232 15.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8902 0.8902 0.2263 0.2263 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 7658 PWs) bands (ev): -64.6268 -64.6268 -64.6244 -64.6244 -64.6223 -64.6223 -64.6223 -64.6223 -56.8526 -56.8526 -56.8520 -56.8520 -31.5937 -31.5937 -31.5893 -31.5893 -31.5820 -31.5820 -31.5716 -31.5716 -31.3253 -31.3253 -31.3103 -31.3103 -31.3057 -31.3057 -31.2928 -31.2928 -31.2922 -31.2922 -31.2848 -31.2848 -31.2775 -31.2775 -31.2751 -31.2751 -31.1971 -31.1971 -31.1952 -31.1952 -30.3676 -30.3676 -30.3634 -30.3634 -30.3623 -30.3623 -30.3581 -30.3581 -9.8833 -9.8833 -9.5767 -9.5767 -9.2254 -9.2254 -9.0147 -9.0147 -9.0001 -9.0001 -8.8978 -8.8978 -8.8919 -8.8919 -8.8597 -8.8597 2.9317 2.9317 3.0354 3.0354 3.4075 3.4075 3.5030 3.5030 3.7699 3.7699 3.8774 3.8774 3.9140 3.9140 4.2763 4.2763 4.5231 4.5231 4.6435 4.6435 4.7769 4.7769 4.8843 4.8843 4.9681 4.9681 5.0528 5.0528 5.1871 5.1871 5.6153 5.6153 5.7831 5.7831 5.8480 5.8480 6.1742 6.1742 6.2115 6.2115 6.2691 6.2691 6.2817 6.2817 6.3961 6.3961 6.5155 6.5155 9.2805 9.2805 9.3322 9.3322 9.3467 9.3467 9.4188 9.4188 9.7786 9.7786 10.0699 10.0699 10.0798 10.0798 10.1083 10.1083 10.4732 10.4732 10.6560 10.6560 14.4427 14.4427 15.3352 15.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2153 0.2153 0.0061 0.0061 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 7652 PWs) bands (ev): -64.6277 -64.6277 -64.6235 -64.6235 -64.6223 -64.6223 -64.6223 -64.6223 -56.8529 -56.8529 -56.8518 -56.8518 -31.5953 -31.5953 -31.5893 -31.5893 -31.5858 -31.5858 -31.5681 -31.5681 -31.3264 -31.3264 -31.3150 -31.3150 -31.3058 -31.3058 -31.2987 -31.2987 -31.2853 -31.2853 -31.2793 -31.2793 -31.2764 -31.2764 -31.2747 -31.2747 -31.1985 -31.1985 -31.1940 -31.1940 -30.3674 -30.3674 -30.3650 -30.3650 -30.3607 -30.3607 -30.3582 -30.3582 -10.0916 -10.0916 -9.3855 -9.3855 -9.1934 -9.1934 -9.0137 -9.0137 -8.9644 -8.9644 -8.9402 -8.9402 -8.8916 -8.8916 -8.8308 -8.8308 2.7499 2.7499 3.0294 3.0294 3.2226 3.2226 3.3526 3.3526 3.3626 3.3626 3.5746 3.5746 3.5955 3.5955 4.7062 4.7062 4.7400 4.7400 4.7636 4.7636 4.7785 4.7785 4.9043 4.9043 5.2055 5.2055 5.2251 5.2251 5.4190 5.4190 5.7829 5.7829 5.9283 5.9283 5.9423 5.9423 6.0509 6.0509 6.2543 6.2543 6.3071 6.3071 6.4072 6.4072 6.4336 6.4336 6.4953 6.4953 9.2728 9.2728 9.3018 9.3018 9.3118 9.3118 9.3502 9.3502 9.9101 9.9101 9.9245 9.9245 10.1151 10.1151 10.4261 10.4261 10.5174 10.5174 10.7266 10.7266 13.4343 13.4343 16.2198 16.2199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3257 0.3257 0.0543 0.0543 0.0268 0.0268 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 7633 PWs) bands (ev): -64.6275 -64.6275 -64.6237 -64.6237 -64.6223 -64.6223 -64.6223 -64.6223 -56.8528 -56.8528 -56.8519 -56.8519 -31.5950 -31.5950 -31.5891 -31.5891 -31.5842 -31.5842 -31.5693 -31.5693 -31.3266 -31.3266 -31.3124 -31.3124 -31.3058 -31.3058 -31.2961 -31.2961 -31.2881 -31.2881 -31.2842 -31.2842 -31.2748 -31.2748 -31.2741 -31.2741 -31.1977 -31.1977 -31.1946 -31.1946 -30.3674 -30.3674 -30.3643 -30.3643 -30.3613 -30.3613 -30.3581 -30.3581 -10.0070 -10.0070 -9.5342 -9.5342 -9.1013 -9.1013 -8.9955 -8.9955 -8.9905 -8.9905 -8.9146 -8.9146 -8.9104 -8.9104 -8.8723 -8.8723 2.8389 2.8389 3.0206 3.0206 3.2832 3.2832 3.2852 3.2852 3.6011 3.6011 3.6927 3.6927 3.6960 3.6960 4.5189 4.5189 4.7771 4.7771 4.7783 4.7783 4.8138 4.8138 4.8169 4.8169 4.9640 4.9640 5.4319 5.4319 5.4353 5.4353 5.5897 5.5897 5.5976 5.5976 5.7730 5.7730 6.2157 6.2157 6.3077 6.3077 6.3213 6.3213 6.4061 6.4061 6.4479 6.4479 6.4611 6.4611 9.2887 9.2887 9.2920 9.2920 9.3793 9.3793 9.3813 9.3813 9.7470 9.7470 10.0760 10.0760 10.1158 10.1158 10.1209 10.1209 10.6717 10.6717 10.6882 10.6882 13.8536 13.8536 15.3394 15.3394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1306 0.1306 0.1054 0.1054 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 7685 PWs) bands (ev): -64.6274 -64.6274 -64.6238 -64.6238 -64.6223 -64.6223 -64.6223 -64.6223 -56.8528 -56.8528 -56.8519 -56.8519 -31.5943 -31.5943 -31.5895 -31.5895 -31.5842 -31.5842 -31.5696 -31.5696 -31.3253 -31.3253 -31.3146 -31.3146 -31.3045 -31.3045 -31.2972 -31.2972 -31.2876 -31.2876 -31.2812 -31.2812 -31.2773 -31.2773 -31.2752 -31.2752 -31.1980 -31.1980 -31.1945 -31.1945 -30.3673 -30.3673 -30.3650 -30.3650 -30.3609 -30.3609 -30.3585 -30.3585 -10.0146 -10.0146 -9.4462 -9.4462 -9.1673 -9.1673 -9.0623 -9.0623 -9.0015 -9.0015 -8.9582 -8.9582 -8.8418 -8.8418 -8.8386 -8.8386 2.8329 2.8329 3.0337 3.0337 3.3532 3.3532 3.3620 3.3620 3.5106 3.5106 3.6792 3.6792 3.7594 3.7594 4.4878 4.4878 4.6285 4.6285 4.6989 4.6989 4.9255 4.9255 4.9604 4.9604 5.1162 5.1162 5.2082 5.2082 5.3766 5.3766 5.4681 5.4681 5.8396 5.8396 5.9347 5.9347 6.0019 6.0019 6.2579 6.2579 6.3120 6.3120 6.3824 6.3824 6.3977 6.3977 6.4959 6.4959 9.2345 9.2345 9.2797 9.2797 9.3785 9.3785 9.4371 9.4371 9.8423 9.8423 9.9436 9.9436 10.0830 10.0830 10.3129 10.3129 10.5690 10.5690 10.6348 10.6348 13.7792 13.7792 15.9232 15.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8902 0.8902 0.2263 0.2263 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 7708 PWs) bands (ev): -64.6266 -64.6266 -64.6246 -64.6246 -64.6223 -64.6223 -64.6223 -64.6223 -56.8526 -56.8526 -56.8521 -56.8521 -31.5925 -31.5925 -31.5902 -31.5902 -31.5812 -31.5812 -31.5726 -31.5726 -31.3214 -31.3214 -31.3173 -31.3173 -31.2994 -31.2994 -31.2964 -31.2964 -31.2898 -31.2898 -31.2858 -31.2858 -31.2776 -31.2776 -31.2769 -31.2769 -31.1971 -31.1971 -31.1953 -31.1953 -30.3662 -30.3662 -30.3662 -30.3662 -30.3598 -30.3598 -30.3597 -30.3597 -9.8854 -9.8854 -9.5216 -9.5216 -9.0976 -9.0976 -9.0953 -9.0953 -9.0902 -9.0902 -9.0530 -9.0530 -8.8080 -8.8080 -8.8061 -8.8061 2.9501 2.9501 3.0492 3.0492 3.5349 3.5349 3.5353 3.5353 3.6046 3.6046 3.9105 3.9105 4.0613 4.0613 4.1769 4.1769 4.5987 4.5987 4.6042 4.6042 4.7321 4.7321 4.9061 4.9061 5.1812 5.1812 5.1826 5.1826 5.2340 5.2340 5.4236 5.4236 5.7766 5.7766 5.7774 5.7774 5.9793 5.9793 5.9862 5.9862 6.0732 6.0732 6.2971 6.2971 6.5858 6.5858 6.5864 6.5864 9.2225 9.2225 9.2452 9.2452 9.4869 9.4869 9.5171 9.5171 9.7896 9.7896 10.0311 10.0311 10.0362 10.0362 10.0479 10.0479 10.5757 10.5757 10.5802 10.5802 14.2894 14.2894 15.7271 15.7271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9513 0.9513 0.7864 0.7864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 7650 PWs) bands (ev): -64.6259 -64.6259 -64.6253 -64.6253 -64.6223 -64.6223 -64.6223 -64.6223 -56.8524 -56.8524 -56.8523 -56.8523 -31.5920 -31.5920 -31.5900 -31.5900 -31.5782 -31.5782 -31.5754 -31.5754 -31.3227 -31.3227 -31.3132 -31.3132 -31.3006 -31.3006 -31.2953 -31.2953 -31.2892 -31.2892 -31.2877 -31.2877 -31.2802 -31.2802 -31.2760 -31.2760 -31.1963 -31.1963 -31.1957 -31.1957 -30.3672 -30.3672 -30.3643 -30.3643 -30.3613 -30.3613 -30.3585 -30.3585 -9.7263 -9.7263 -9.6549 -9.6549 -9.2549 -9.2549 -9.0779 -9.0779 -9.0599 -9.0599 -8.9379 -8.9379 -8.8296 -8.8296 -8.8273 -8.8273 3.0126 3.0126 3.0491 3.0491 3.5761 3.5761 3.8116 3.8116 3.8969 3.8969 3.9256 3.9256 4.0847 4.0847 4.1699 4.1699 4.3956 4.3956 4.4287 4.4287 4.6070 4.6070 4.8150 4.8150 5.0407 5.0407 5.0893 5.0893 5.1388 5.1388 5.4126 5.4126 5.8644 5.8644 5.8793 5.8793 5.8899 5.8899 6.1269 6.1269 6.1561 6.1561 6.2062 6.2062 6.4852 6.4852 6.5936 6.5936 9.2425 9.2425 9.2595 9.2595 9.4685 9.4685 9.4965 9.4965 9.7893 9.7893 9.9538 9.9538 10.0545 10.0545 10.1434 10.1434 10.4018 10.4018 10.5918 10.5918 15.0232 15.0232 15.2399 15.2399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8178 0.8178 0.5630 0.5630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 7658 PWs) bands (ev): -64.6269 -64.6269 -64.6243 -64.6243 -64.6223 -64.6223 -64.6223 -64.6223 -56.8526 -56.8526 -56.8520 -56.8520 -31.5937 -31.5937 -31.5893 -31.5893 -31.5820 -31.5820 -31.5716 -31.5716 -31.3253 -31.3253 -31.3103 -31.3103 -31.3057 -31.3057 -31.2928 -31.2928 -31.2922 -31.2922 -31.2848 -31.2848 -31.2775 -31.2775 -31.2751 -31.2751 -31.1971 -31.1971 -31.1952 -31.1952 -30.3676 -30.3676 -30.3634 -30.3634 -30.3623 -30.3623 -30.3581 -30.3581 -9.8833 -9.8833 -9.5767 -9.5767 -9.2254 -9.2254 -9.0147 -9.0147 -9.0001 -9.0001 -8.8978 -8.8978 -8.8919 -8.8919 -8.8597 -8.8597 2.9317 2.9317 3.0354 3.0354 3.4075 3.4075 3.5030 3.5030 3.7699 3.7699 3.8774 3.8774 3.9141 3.9141 4.2763 4.2763 4.5230 4.5230 4.6435 4.6435 4.7768 4.7768 4.8843 4.8843 4.9681 4.9681 5.0528 5.0528 5.1870 5.1870 5.6153 5.6153 5.7831 5.7831 5.8480 5.8480 6.1742 6.1742 6.2114 6.2114 6.2691 6.2691 6.2817 6.2817 6.3961 6.3961 6.5155 6.5155 9.2805 9.2805 9.3322 9.3322 9.3467 9.3467 9.4188 9.4188 9.7786 9.7786 10.0699 10.0699 10.0798 10.0798 10.1083 10.1083 10.4732 10.4732 10.6560 10.6560 14.4427 14.4427 15.3352 15.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2153 0.2153 0.0061 0.0061 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 7685 PWs) bands (ev): -64.6274 -64.6274 -64.6238 -64.6238 -64.6223 -64.6223 -64.6223 -64.6223 -56.8528 -56.8528 -56.8519 -56.8519 -31.5943 -31.5943 -31.5895 -31.5895 -31.5842 -31.5842 -31.5696 -31.5696 -31.3253 -31.3253 -31.3146 -31.3146 -31.3045 -31.3045 -31.2972 -31.2972 -31.2876 -31.2876 -31.2812 -31.2812 -31.2772 -31.2772 -31.2752 -31.2752 -31.1980 -31.1980 -31.1945 -31.1945 -30.3673 -30.3673 -30.3650 -30.3650 -30.3609 -30.3609 -30.3585 -30.3585 -10.0146 -10.0146 -9.4462 -9.4462 -9.1673 -9.1673 -9.0624 -9.0624 -9.0014 -9.0014 -8.9582 -8.9582 -8.8419 -8.8419 -8.8386 -8.8386 2.8329 2.8329 3.0337 3.0337 3.3532 3.3532 3.3620 3.3620 3.5106 3.5106 3.6792 3.6792 3.7594 3.7594 4.4878 4.4878 4.6285 4.6285 4.6988 4.6988 4.9255 4.9255 4.9604 4.9604 5.1162 5.1162 5.2082 5.2082 5.3767 5.3767 5.4681 5.4681 5.8396 5.8396 5.9347 5.9347 6.0018 6.0018 6.2579 6.2579 6.3120 6.3120 6.3824 6.3824 6.3977 6.3977 6.4960 6.4960 9.2345 9.2345 9.2797 9.2797 9.3785 9.3785 9.4371 9.4371 9.8423 9.8423 9.9436 9.9436 10.0830 10.0830 10.3129 10.3129 10.5690 10.5690 10.6348 10.6348 13.7792 13.7792 15.9232 15.9232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8902 0.8902 0.2262 0.2262 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7652 PWs) bands (ev): -64.6277 -64.6277 -64.6234 -64.6234 -64.6223 -64.6223 -64.6223 -64.6223 -56.8529 -56.8529 -56.8518 -56.8518 -31.5953 -31.5953 -31.5893 -31.5893 -31.5857 -31.5857 -31.5681 -31.5681 -31.3264 -31.3264 -31.3150 -31.3150 -31.3058 -31.3058 -31.2987 -31.2987 -31.2852 -31.2852 -31.2793 -31.2793 -31.2764 -31.2764 -31.2747 -31.2747 -31.1985 -31.1985 -31.1940 -31.1940 -30.3674 -30.3674 -30.3650 -30.3650 -30.3606 -30.3606 -30.3582 -30.3582 -10.0916 -10.0916 -9.3855 -9.3855 -9.1933 -9.1933 -9.0137 -9.0137 -8.9645 -8.9645 -8.9403 -8.9403 -8.8916 -8.8916 -8.8308 -8.8308 2.7499 2.7499 3.0294 3.0294 3.2227 3.2227 3.3526 3.3526 3.3626 3.3626 3.5746 3.5746 3.5955 3.5955 4.7063 4.7063 4.7399 4.7399 4.7636 4.7636 4.7785 4.7785 4.9042 4.9042 5.2055 5.2055 5.2251 5.2251 5.4189 5.4189 5.7829 5.7829 5.9283 5.9283 5.9423 5.9423 6.0509 6.0509 6.2543 6.2543 6.3071 6.3071 6.4073 6.4073 6.4336 6.4336 6.4954 6.4954 9.2728 9.2728 9.3018 9.3018 9.3118 9.3118 9.3502 9.3502 9.9101 9.9101 9.9245 9.9245 10.1151 10.1151 10.4261 10.4261 10.5174 10.5174 10.7266 10.7266 13.4343 13.4343 16.2198 16.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3257 0.3257 0.0543 0.0543 0.0268 0.0268 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 7669 PWs) bands (ev): -64.6264 -64.6264 -64.6248 -64.6248 -64.6223 -64.6223 -64.6223 -64.6223 -56.8525 -56.8525 -56.8521 -56.8521 -31.5927 -31.5927 -31.5897 -31.5897 -31.5803 -31.5803 -31.5733 -31.5733 -31.3240 -31.3240 -31.3114 -31.3114 -31.3040 -31.3040 -31.2940 -31.2940 -31.2914 -31.2914 -31.2828 -31.2828 -31.2814 -31.2814 -31.2756 -31.2756 -31.1968 -31.1968 -31.1954 -31.1954 -30.3675 -30.3675 -30.3637 -30.3637 -30.3620 -30.3620 -30.3583 -30.3583 -9.8251 -9.8251 -9.5627 -9.5627 -9.2540 -9.2540 -9.1493 -9.1493 -8.9343 -8.9343 -8.9245 -8.9245 -8.8718 -8.8718 -8.8397 -8.8397 2.9676 2.9676 3.0521 3.0521 3.5681 3.5681 3.6990 3.6990 3.7193 3.7193 3.9710 3.9710 4.0161 4.0161 4.2286 4.2286 4.3057 4.3057 4.6064 4.6064 4.6857 4.6857 4.9238 4.9238 4.9801 4.9801 5.0276 5.0276 5.2522 5.2522 5.2827 5.2827 5.9118 5.9118 5.9698 5.9698 5.9852 5.9852 6.0917 6.0917 6.2409 6.2409 6.3690 6.3690 6.4038 6.4038 6.4734 6.4734 9.2438 9.2438 9.2792 9.2792 9.4275 9.4275 9.4600 9.4600 9.8198 9.8198 9.9269 9.9269 10.0711 10.0711 10.2554 10.2554 10.4027 10.4027 10.5550 10.5550 14.6292 14.6292 15.6611 15.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8027 0.8027 0.2323 0.2323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 7658 PWs) bands (ev): -64.6269 -64.6269 -64.6243 -64.6243 -64.6223 -64.6223 -64.6223 -64.6223 -56.8526 -56.8526 -56.8520 -56.8520 -31.5937 -31.5937 -31.5893 -31.5893 -31.5819 -31.5819 -31.5716 -31.5716 -31.3254 -31.3254 -31.3103 -31.3103 -31.3057 -31.3057 -31.2928 -31.2928 -31.2922 -31.2922 -31.2848 -31.2848 -31.2775 -31.2775 -31.2751 -31.2751 -31.1971 -31.1971 -31.1952 -31.1952 -30.3676 -30.3676 -30.3634 -30.3634 -30.3623 -30.3623 -30.3581 -30.3581 -9.8833 -9.8833 -9.5767 -9.5767 -9.2254 -9.2254 -9.0147 -9.0147 -9.0001 -9.0001 -8.8978 -8.8978 -8.8920 -8.8920 -8.8597 -8.8597 2.9317 2.9317 3.0354 3.0354 3.4075 3.4075 3.5030 3.5030 3.7699 3.7699 3.8774 3.8774 3.9140 3.9140 4.2763 4.2763 4.5231 4.5231 4.6434 4.6434 4.7769 4.7769 4.8842 4.8842 4.9681 4.9681 5.0527 5.0527 5.1871 5.1871 5.6153 5.6153 5.7830 5.7830 5.8480 5.8480 6.1741 6.1741 6.2114 6.2114 6.2691 6.2691 6.2817 6.2817 6.3961 6.3961 6.5156 6.5156 9.2805 9.2805 9.3322 9.3322 9.3467 9.3467 9.4188 9.4188 9.7786 9.7786 10.0699 10.0699 10.0798 10.0798 10.1083 10.1083 10.4732 10.4732 10.6560 10.6560 14.4427 14.4427 15.3352 15.3352 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2153 0.2153 0.0061 0.0061 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 7669 PWs) bands (ev): -64.6264 -64.6264 -64.6248 -64.6248 -64.6223 -64.6223 -64.6223 -64.6223 -56.8525 -56.8525 -56.8521 -56.8521 -31.5928 -31.5928 -31.5897 -31.5897 -31.5803 -31.5803 -31.5733 -31.5733 -31.3240 -31.3240 -31.3114 -31.3114 -31.3040 -31.3040 -31.2940 -31.2940 -31.2914 -31.2914 -31.2828 -31.2828 -31.2814 -31.2814 -31.2756 -31.2756 -31.1968 -31.1968 -31.1954 -31.1954 -30.3675 -30.3675 -30.3637 -30.3637 -30.3620 -30.3620 -30.3583 -30.3583 -9.8251 -9.8251 -9.5627 -9.5627 -9.2540 -9.2540 -9.1493 -9.1493 -8.9343 -8.9343 -8.9246 -8.9246 -8.8717 -8.8717 -8.8397 -8.8397 2.9676 2.9676 3.0521 3.0521 3.5681 3.5681 3.6989 3.6989 3.7193 3.7193 3.9710 3.9710 4.0161 4.0161 4.2285 4.2285 4.3057 4.3057 4.6064 4.6064 4.6857 4.6857 4.9238 4.9238 4.9801 4.9801 5.0276 5.0276 5.2522 5.2522 5.2827 5.2827 5.9118 5.9118 5.9698 5.9698 5.9852 5.9852 6.0917 6.0917 6.2409 6.2409 6.3690 6.3690 6.4038 6.4038 6.4734 6.4734 9.2438 9.2438 9.2792 9.2792 9.4274 9.4274 9.4600 9.4600 9.8198 9.8198 9.9269 9.9269 10.0711 10.0711 10.2554 10.2554 10.4027 10.4027 10.5550 10.5550 14.6292 14.6292 15.6611 15.6611 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8027 0.8027 0.2323 0.2323 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 7650 PWs) bands (ev): -64.6259 -64.6259 -64.6253 -64.6253 -64.6223 -64.6223 -64.6223 -64.6223 -56.8524 -56.8524 -56.8523 -56.8523 -31.5921 -31.5921 -31.5900 -31.5900 -31.5781 -31.5781 -31.5755 -31.5755 -31.3227 -31.3227 -31.3132 -31.3132 -31.3006 -31.3006 -31.2953 -31.2953 -31.2892 -31.2892 -31.2877 -31.2877 -31.2802 -31.2802 -31.2760 -31.2760 -31.1963 -31.1963 -31.1957 -31.1957 -30.3672 -30.3672 -30.3643 -30.3643 -30.3613 -30.3613 -30.3585 -30.3585 -9.7263 -9.7263 -9.6549 -9.6549 -9.2549 -9.2549 -9.0779 -9.0779 -9.0599 -9.0599 -8.9379 -8.9379 -8.8296 -8.8296 -8.8274 -8.8274 3.0126 3.0126 3.0491 3.0491 3.5761 3.5761 3.8116 3.8116 3.8969 3.8969 3.9256 3.9256 4.0848 4.0848 4.1700 4.1700 4.3956 4.3956 4.4287 4.4287 4.6069 4.6069 4.8150 4.8150 5.0407 5.0407 5.0893 5.0893 5.1388 5.1388 5.4126 5.4126 5.8645 5.8645 5.8793 5.8793 5.8898 5.8898 6.1270 6.1270 6.1560 6.1560 6.2063 6.2063 6.4852 6.4852 6.5937 6.5937 9.2425 9.2425 9.2595 9.2595 9.4685 9.4685 9.4965 9.4965 9.7893 9.7893 9.9538 9.9538 10.0545 10.0545 10.1434 10.1434 10.4018 10.4018 10.5918 10.5918 15.0232 15.0232 15.2399 15.2399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8178 0.8178 0.5630 0.5630 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2629 ev ! total energy = -1058.43947322 Ry Harris-Foulkes estimate = -1058.43947322 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -565.57280075 Ry hartree contribution = 323.34776865 Ry xc contribution = -171.23652966 Ry ewald contribution = -644.97600816 Ry smearing contrib. (-TS) = -0.00190330 Ry convergence has been achieved in 17 iterations Writing output data file Mg2VO4.save init_run : 3.54s CPU 3.73s WALL ( 1 calls) electrons : 189.64s CPU 193.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.94s CPU 3.00s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 161.16s CPU 162.81s WALL ( 17 calls) sum_band : 25.61s CPU 26.82s WALL ( 17 calls) v_of_rho : 0.35s CPU 0.35s WALL ( 18 calls) v_h : 0.03s CPU 0.03s WALL ( 18 calls) v_xc : 0.32s CPU 0.32s WALL ( 18 calls) newd : 2.19s CPU 3.44s WALL ( 18 calls) mix_rho : 0.21s CPU 0.21s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.33s WALL ( 665 calls) cegterg : 157.80s CPU 159.32s WALL ( 323 calls) Called by sum_band: sum_band:bec : 1.34s CPU 1.34s WALL ( 323 calls) addusdens : 1.72s CPU 2.75s WALL ( 17 calls) Called by *egterg: h_psi : 97.02s CPU 98.26s WALL ( 1408 calls) s_psi : 5.80s CPU 5.81s WALL ( 1408 calls) g_psi : 0.17s CPU 0.19s WALL ( 1066 calls) cdiaghg : 37.74s CPU 38.22s WALL ( 1389 calls) cegterg:over : 6.54s CPU 6.53s WALL ( 1066 calls) cegterg:upda : 5.60s CPU 5.53s WALL ( 1066 calls) cegterg:last : 2.13s CPU 2.09s WALL ( 323 calls) cdiaghg:chol : 2.40s CPU 2.38s WALL ( 1389 calls) cdiaghg:inve : 1.84s CPU 1.82s WALL ( 1389 calls) cdiaghg:para : 3.18s CPU 3.25s WALL ( 2778 calls) Called by h_psi: h_psi:vloc : 84.00s CPU 85.14s WALL ( 1408 calls) h_psi:vnl : 12.75s CPU 12.85s WALL ( 1408 calls) add_vuspsi : 6.11s CPU 6.14s WALL ( 1408 calls) General routines calbec : 9.22s CPU 9.31s WALL ( 1731 calls) fft : 0.68s CPU 0.71s WALL ( 542 calls) ffts : 0.03s CPU 0.05s WALL ( 140 calls) fftw : 89.75s CPU 91.21s WALL ( 538512 calls) interpolate : 0.24s CPU 0.23s WALL ( 140 calls) Parallel routines fft_scatter : 28.65s CPU 29.26s WALL ( 539194 calls) PWSCF : 3m17.87s CPU 3m23.45s WALL This run was terminated on: 20:49:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=