Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:32: 2 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 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 148 44 12 7138 1143 176 Max 149 45 13 7141 1175 180 Sum 5341 1585 451 257011 41655 6375 bravais-lattice index = 14 lattice parameter (alat) = 10.9465 a.u. unit-cell volume = 927.4838 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 48.0000 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)= 10.946462 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) Al 3.00 26.98150 Al( 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 =( -0.2500000 ) ( 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 =( 0.0000000 ) ( 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: 257011 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 41655 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 308, 128) NL pseudopotentials 0.74 Mb ( 154, 316) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 7139) G-vector shells 0.01 Mb ( 1213) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 308, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.23 Mb ( 316, 2, 128) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.99183, renormalised to 106.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 65.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 13.4 secs total energy = -850.53566303 Ry Harris-Foulkes estimate = -853.26366826 Ry estimated scf accuracy < 3.64685334 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 5.0 total cpu time spent up to now is 28.7 secs total energy = -847.57007886 Ry Harris-Foulkes estimate = -855.48391283 Ry estimated scf accuracy < 26.58370102 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-03, avg # of iterations = 5.0 total cpu time spent up to now is 42.9 secs total energy = -852.51963022 Ry Harris-Foulkes estimate = -853.17055810 Ry estimated scf accuracy < 2.03375510 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-03, avg # of iterations = 2.8 total cpu time spent up to now is 50.7 secs total energy = -852.61219380 Ry Harris-Foulkes estimate = -852.70995555 Ry estimated scf accuracy < 0.32749609 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 5.5 total cpu time spent up to now is 64.4 secs total energy = -852.63051014 Ry Harris-Foulkes estimate = -852.82766907 Ry estimated scf accuracy < 3.49788322 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-04, avg # of iterations = 1.6 total cpu time spent up to now is 71.4 secs total energy = -852.70499943 Ry Harris-Foulkes estimate = -852.72350849 Ry estimated scf accuracy < 0.05394690 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-05, avg # of iterations = 7.1 total cpu time spent up to now is 82.8 secs total energy = -852.71145524 Ry Harris-Foulkes estimate = -852.71238100 Ry estimated scf accuracy < 0.00265202 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 7.7 total cpu time spent up to now is 101.4 secs total energy = -852.71240548 Ry Harris-Foulkes estimate = -852.71258308 Ry estimated scf accuracy < 0.00063375 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 2.0 total cpu time spent up to now is 108.7 secs total energy = -852.71243714 Ry Harris-Foulkes estimate = -852.71246125 Ry estimated scf accuracy < 0.00009919 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-08, avg # of iterations = 4.1 total cpu time spent up to now is 119.0 secs total energy = -852.71246765 Ry Harris-Foulkes estimate = -852.71246966 Ry estimated scf accuracy < 0.00001313 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 4.3 total cpu time spent up to now is 127.9 secs total energy = -852.71246856 Ry Harris-Foulkes estimate = -852.71246915 Ry estimated scf accuracy < 0.00000216 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 4.9 total cpu time spent up to now is 139.1 secs total energy = -852.71246918 Ry Harris-Foulkes estimate = -852.71246922 Ry estimated scf accuracy < 0.00000011 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.9 total cpu time spent up to now is 148.8 secs total energy = -852.71246919 Ry Harris-Foulkes estimate = -852.71246920 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-11, avg # of iterations = 3.1 total cpu time spent up to now is 157.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5161 PWs) bands (ev): -51.9375 -51.9375 -51.8842 -51.8842 -51.8842 -51.8842 -51.8842 -51.8842 -26.4487 -26.4487 -26.3881 -26.3881 -26.3881 -26.3881 -26.2612 -26.2612 -25.6560 -25.6560 -25.6173 -25.6173 -25.5872 -25.5872 -25.5871 -25.5871 -25.4316 -25.4316 -25.4316 -25.4316 -25.3944 -25.3944 -25.3943 -25.3943 -8.6405 -8.6405 -7.3073 -7.3073 -7.3059 -7.3059 -7.3059 -7.3059 -7.2500 -7.2500 -7.1148 -7.1148 -7.1134 -7.1134 -7.1134 -7.1134 3.0378 3.0378 4.2788 4.2788 4.2788 4.2788 4.2798 4.2798 4.2966 4.2966 5.7950 5.7950 5.7950 5.7950 6.5370 6.5370 6.5552 6.5552 6.5552 6.5552 6.8929 6.8929 6.8929 6.8929 6.9055 6.9055 7.1346 7.1346 7.1346 7.1346 7.4189 7.4189 7.4293 7.4293 7.4293 7.4293 8.1684 8.1684 8.1947 8.1947 8.1947 8.1947 8.8716 8.8716 8.9088 8.9088 8.9088 8.9088 11.4553 11.4553 11.7444 11.7444 11.7444 11.7444 13.0041 13.0041 13.0041 13.0041 13.0413 13.0413 14.3522 14.3522 14.3698 14.3698 14.3698 14.3698 14.3887 14.3887 14.3982 14.3982 14.3982 14.3982 15.0914 15.0914 15.4103 15.4103 15.4103 15.4103 15.9754 15.9755 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5201 PWs) bands (ev): -51.9338 -51.9338 -51.8880 -51.8880 -51.8843 -51.8843 -51.8843 -51.8843 -26.4367 -26.4367 -26.3864 -26.3864 -26.3801 -26.3801 -26.2679 -26.2679 -25.6532 -25.6532 -25.6115 -25.6115 -25.5858 -25.5858 -25.5732 -25.5732 -25.4445 -25.4445 -25.4360 -25.4360 -25.4159 -25.4159 -25.3977 -25.3977 -8.5147 -8.5147 -7.4374 -7.4374 -7.3129 -7.3129 -7.3007 -7.3007 -7.2984 -7.2984 -7.1225 -7.1225 -7.1217 -7.1217 -7.0834 -7.0834 3.2917 3.2917 4.2528 4.2528 4.4890 4.4890 4.4901 4.4901 4.6385 4.6385 5.7297 5.7297 5.7322 5.7322 6.2279 6.2279 6.4876 6.4876 6.4889 6.4889 6.7721 6.7721 6.8013 6.8013 6.8040 6.8040 7.1717 7.1717 7.1742 7.1742 7.2902 7.2902 7.4342 7.4342 7.4366 7.4366 8.0090 8.0090 8.0295 8.0295 8.3143 8.3143 8.3559 8.3559 8.8043 8.8043 8.8278 8.8278 11.7117 11.7117 12.0097 12.0097 12.0103 12.0103 13.0310 13.0310 13.0687 13.0687 13.0971 13.0971 14.0840 14.0840 14.1679 14.1679 14.1774 14.1774 14.3740 14.3740 14.3895 14.3895 14.4053 14.4053 15.3998 15.3998 15.4008 15.4008 15.6218 15.6218 15.8395 15.8423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5219 PWs) bands (ev): -51.9260 -51.9260 -51.8958 -51.8958 -51.8843 -51.8843 -51.8843 -51.8843 -26.4203 -26.4203 -26.3836 -26.3836 -26.3568 -26.3568 -26.2859 -26.2859 -25.6556 -25.6556 -25.5976 -25.5976 -25.5659 -25.5659 -25.5367 -25.5367 -25.4817 -25.4817 -25.4797 -25.4797 -25.4298 -25.4298 -25.4007 -25.4007 -8.1725 -8.1725 -7.7177 -7.7177 -7.5263 -7.5263 -7.2904 -7.2904 -7.2844 -7.2844 -7.1389 -7.1389 -7.1346 -7.1346 -6.9906 -6.9906 3.8566 3.8566 4.3146 4.3146 5.0434 5.0434 5.0453 5.0453 5.1944 5.1944 5.5898 5.5898 5.5914 5.5914 5.7291 5.7291 6.0255 6.0255 6.0284 6.0284 6.5448 6.5448 6.8691 6.8691 6.8770 6.8770 7.1342 7.1342 7.1857 7.1857 7.1924 7.1924 7.2345 7.2345 7.2965 7.2965 7.3061 7.3061 7.9384 7.9384 7.9590 7.9590 8.5673 8.5673 8.6767 8.6767 8.6976 8.6976 12.1793 12.1793 12.4534 12.4534 12.4549 12.4549 13.0688 13.0688 13.2580 13.2580 13.2783 13.2783 13.5470 13.5470 13.7033 13.7033 13.7142 13.7142 14.3807 14.3807 14.4030 14.4030 14.4263 14.4263 15.4595 15.4595 15.4611 15.4611 15.6542 15.6542 15.6592 15.6592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7192 0.7192 0.3651 0.3651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5201 PWs) bands (ev): -51.9338 -51.9338 -51.8880 -51.8880 -51.8843 -51.8843 -51.8843 -51.8843 -26.4367 -26.4367 -26.3864 -26.3864 -26.3802 -26.3802 -26.2679 -26.2679 -25.6532 -25.6532 -25.6115 -25.6115 -25.5858 -25.5858 -25.5732 -25.5732 -25.4445 -25.4445 -25.4360 -25.4360 -25.4159 -25.4159 -25.3977 -25.3977 -8.5147 -8.5147 -7.4374 -7.4374 -7.3129 -7.3129 -7.3007 -7.3007 -7.2984 -7.2984 -7.1225 -7.1225 -7.1218 -7.1218 -7.0834 -7.0834 3.2917 3.2917 4.2528 4.2528 4.4890 4.4890 4.4901 4.4901 4.6385 4.6385 5.7297 5.7297 5.7322 5.7322 6.2279 6.2279 6.4876 6.4876 6.4889 6.4889 6.7721 6.7721 6.8013 6.8013 6.8040 6.8040 7.1717 7.1717 7.1742 7.1742 7.2902 7.2902 7.4342 7.4342 7.4366 7.4366 8.0090 8.0090 8.0295 8.0295 8.3143 8.3143 8.3559 8.3559 8.8043 8.8043 8.8278 8.8278 11.7117 11.7117 12.0097 12.0097 12.0103 12.0103 13.0310 13.0310 13.0687 13.0687 13.0971 13.0971 14.0840 14.0840 14.1679 14.1679 14.1774 14.1774 14.3740 14.3740 14.3895 14.3895 14.4053 14.4053 15.3998 15.3998 15.4008 15.4008 15.6218 15.6218 15.8404 15.8405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5209 PWs) bands (ev): -51.9325 -51.9325 -51.8894 -51.8894 -51.8843 -51.8843 -51.8843 -51.8843 -26.4319 -26.4319 -26.3868 -26.3868 -26.3771 -26.3771 -26.2703 -26.2703 -25.6493 -25.6493 -25.6146 -25.6146 -25.5785 -25.5785 -25.5741 -25.5741 -25.4471 -25.4471 -25.4372 -25.4372 -25.4124 -25.4124 -25.4107 -25.4107 -8.4767 -8.4767 -7.4906 -7.4906 -7.2910 -7.2910 -7.2908 -7.2908 -7.1948 -7.1948 -7.1904 -7.1904 -7.1355 -7.1355 -7.1353 -7.1353 3.3677 3.3677 4.2119 4.2119 4.6192 4.6192 4.6194 4.6194 4.6232 4.6232 5.6456 5.6456 5.9157 5.9157 6.2852 6.2852 6.2897 6.2897 6.3312 6.3312 6.7790 6.7790 6.8055 6.8055 6.8125 6.8125 7.1259 7.1259 7.1965 7.1965 7.4354 7.4354 7.4388 7.4388 7.4490 7.4490 7.7534 7.7534 8.1867 8.1867 8.1991 8.1991 8.2826 8.2826 8.7069 8.7069 8.7296 8.7296 11.7152 11.7152 12.0646 12.0646 12.1980 12.1980 12.8741 12.8741 13.1762 13.1762 13.2030 13.2030 14.0589 14.0589 14.1813 14.1813 14.1915 14.1915 14.2115 14.2115 14.3909 14.3909 14.3916 14.3916 14.9889 14.9889 15.4606 15.4606 15.6357 15.6357 15.6927 15.6929 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.9932 0.9932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5211 PWs) bands (ev): -51.9253 -51.9253 -51.8966 -51.8966 -51.8843 -51.8843 -51.8843 -51.8843 -26.4154 -26.4154 -26.3848 -26.3848 -26.3584 -26.3584 -26.2861 -26.2861 -25.6494 -25.6494 -25.6007 -25.6007 -25.5727 -25.5727 -25.5408 -25.5408 -25.4835 -25.4835 -25.4533 -25.4533 -25.4354 -25.4354 -25.4142 -25.4142 -8.2183 -8.2183 -7.5983 -7.5983 -7.4972 -7.4972 -7.3079 -7.3079 -7.2860 -7.2860 -7.1621 -7.1621 -7.1423 -7.1423 -7.0483 -7.0483 3.8309 3.8309 4.2737 4.2737 4.8854 4.8854 5.0539 5.0539 5.2028 5.2028 5.6150 5.6150 5.7002 5.7002 5.8929 5.8929 6.0108 6.0108 6.0944 6.0944 6.7044 6.7044 6.8798 6.8798 6.9135 6.9135 7.0525 7.0525 7.1409 7.1409 7.2327 7.2327 7.2705 7.2705 7.3612 7.3612 7.4859 7.4859 7.7068 7.7068 8.1190 8.1190 8.3242 8.3242 8.4620 8.4620 8.5911 8.5911 12.0698 12.0698 12.4979 12.4979 12.6135 12.6135 12.8233 12.8233 13.3275 13.3275 13.3935 13.3935 13.6028 13.6028 13.7304 13.7304 14.1818 14.1818 14.2190 14.2190 14.2411 14.2411 14.4022 14.4022 14.9363 14.9363 15.2732 15.2732 15.4265 15.4265 15.4413 15.4413 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 0.0153 0.0153 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 5215 PWs) bands (ev): -51.9212 -51.9212 -51.9007 -51.9007 -51.8843 -51.8843 -51.8843 -51.8843 -26.4106 -26.4106 -26.3832 -26.3832 -26.3455 -26.3455 -26.2971 -26.2971 -25.6540 -25.6540 -25.5889 -25.5889 -25.5617 -25.5617 -25.5151 -25.5151 -25.5085 -25.5085 -25.4805 -25.4805 -25.4371 -25.4371 -25.4142 -25.4142 -7.9520 -7.9520 -7.8228 -7.8228 -7.5794 -7.5794 -7.3725 -7.3725 -7.2933 -7.2933 -7.1331 -7.1331 -7.1202 -7.1202 -7.0076 -7.0076 4.1237 4.1237 4.3895 4.3895 4.9401 4.9401 5.2768 5.2768 5.4246 5.4246 5.5299 5.5299 5.5951 5.5951 5.8091 5.8091 6.0545 6.0545 6.0734 6.0734 6.2030 6.2030 6.8650 6.8650 6.8745 6.8745 7.0612 7.0612 7.0745 7.0745 7.1550 7.1550 7.1908 7.1908 7.2736 7.2736 7.4225 7.4225 7.8450 7.8450 7.9202 7.9202 8.3115 8.3115 8.3966 8.3966 8.6139 8.6139 12.3816 12.3816 12.6357 12.6357 12.7171 12.7171 12.9690 12.9690 13.1971 13.1971 13.2629 13.2629 13.7038 13.7038 13.7302 13.7302 13.7703 13.7703 14.2343 14.2343 14.2522 14.2522 14.4056 14.4056 15.0846 15.0846 15.2598 15.2598 15.4617 15.4617 15.4967 15.4967 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 0.9956 0.9956 0.6418 0.6418 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5220 PWs) bands (ev): -51.9284 -51.9284 -51.8935 -51.8935 -51.8843 -51.8843 -51.8843 -51.8843 -26.4224 -26.4224 -26.3845 -26.3845 -26.3668 -26.3668 -26.2792 -26.2792 -25.6523 -25.6523 -25.5992 -25.5992 -25.5830 -25.5830 -25.5502 -25.5502 -25.4713 -25.4713 -25.4458 -25.4458 -25.4300 -25.4300 -25.4082 -25.4082 -8.3204 -8.3204 -7.5351 -7.5351 -7.4346 -7.4346 -7.3487 -7.3487 -7.3008 -7.3008 -7.1534 -7.1534 -7.1207 -7.1207 -7.0256 -7.0256 3.6627 3.6627 4.2561 4.2561 4.7491 4.7491 4.9719 4.9719 4.9753 4.9753 5.5993 5.5993 5.7636 5.7636 5.8365 5.8365 6.0893 6.0893 6.3365 6.3365 6.6290 6.6290 6.8774 6.8774 6.9516 6.9516 7.1314 7.1314 7.1586 7.1586 7.2428 7.2428 7.2580 7.2580 7.4366 7.4366 7.5912 7.5912 7.8888 7.8888 8.2163 8.2163 8.2885 8.2885 8.5125 8.5125 8.7291 8.7291 12.0297 12.0297 12.3078 12.3078 12.3715 12.3715 13.0435 13.0435 13.0958 13.0958 13.3039 13.3039 13.5766 13.5766 14.1511 14.1511 14.1818 14.1818 14.2082 14.2082 14.2117 14.2117 14.3994 14.3994 15.1885 15.1885 15.4202 15.4202 15.6178 15.6178 15.7265 15.7265 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 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5219 PWs) bands (ev): -51.9260 -51.9260 -51.8959 -51.8959 -51.8843 -51.8843 -51.8843 -51.8843 -26.4203 -26.4203 -26.3836 -26.3836 -26.3568 -26.3568 -26.2859 -26.2859 -25.6556 -25.6556 -25.5976 -25.5976 -25.5659 -25.5659 -25.5367 -25.5367 -25.4818 -25.4818 -25.4797 -25.4797 -25.4298 -25.4298 -25.4007 -25.4007 -8.1725 -8.1725 -7.7177 -7.7177 -7.5262 -7.5262 -7.2904 -7.2904 -7.2844 -7.2844 -7.1389 -7.1389 -7.1346 -7.1346 -6.9906 -6.9906 3.8566 3.8566 4.3146 4.3146 5.0434 5.0434 5.0453 5.0453 5.1944 5.1944 5.5898 5.5898 5.5914 5.5914 5.7291 5.7291 6.0255 6.0255 6.0284 6.0284 6.5448 6.5448 6.8691 6.8691 6.8770 6.8770 7.1342 7.1342 7.1857 7.1857 7.1924 7.1924 7.2345 7.2345 7.2965 7.2965 7.3061 7.3061 7.9384 7.9384 7.9590 7.9590 8.5673 8.5673 8.6767 8.6767 8.6976 8.6976 12.1793 12.1793 12.4534 12.4534 12.4549 12.4549 13.0688 13.0688 13.2580 13.2580 13.2783 13.2783 13.5470 13.5470 13.7033 13.7033 13.7142 13.7142 14.3807 14.3807 14.4030 14.4030 14.4263 14.4263 15.4595 15.4595 15.4611 15.4611 15.6542 15.6542 15.6592 15.6592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7193 0.7193 0.3653 0.3653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5211 PWs) bands (ev): -51.9253 -51.9253 -51.8966 -51.8966 -51.8843 -51.8843 -51.8843 -51.8843 -26.4154 -26.4154 -26.3848 -26.3848 -26.3585 -26.3585 -26.2861 -26.2861 -25.6494 -25.6494 -25.6007 -25.6007 -25.5727 -25.5727 -25.5408 -25.5408 -25.4835 -25.4835 -25.4533 -25.4533 -25.4353 -25.4353 -25.4142 -25.4142 -8.2183 -8.2183 -7.5983 -7.5983 -7.4971 -7.4971 -7.3079 -7.3079 -7.2860 -7.2860 -7.1621 -7.1621 -7.1423 -7.1423 -7.0483 -7.0483 3.8309 3.8309 4.2737 4.2737 4.8854 4.8854 5.0539 5.0539 5.2028 5.2028 5.6151 5.6151 5.7002 5.7002 5.8929 5.8929 6.0108 6.0108 6.0944 6.0944 6.7044 6.7044 6.8798 6.8798 6.9135 6.9135 7.0525 7.0525 7.1409 7.1409 7.2327 7.2327 7.2705 7.2705 7.3612 7.3612 7.4859 7.4859 7.7068 7.7068 8.1190 8.1190 8.3242 8.3242 8.4621 8.4621 8.5911 8.5911 12.0698 12.0698 12.4979 12.4979 12.6135 12.6135 12.8233 12.8233 13.3275 13.3275 13.3935 13.3935 13.6028 13.6028 13.7304 13.7304 14.1818 14.1818 14.2191 14.2191 14.2411 14.2411 14.4022 14.4022 14.9363 14.9363 15.2732 15.2732 15.4265 15.4265 15.4413 15.4413 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 0.0153 0.0153 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 5213 PWs) bands (ev): -51.9192 -51.9192 -51.9027 -51.9027 -51.8843 -51.8843 -51.8843 -51.8843 -26.4025 -26.4025 -26.3882 -26.3882 -26.3432 -26.3432 -26.2994 -26.2994 -25.6326 -25.6326 -25.6180 -25.6180 -25.5497 -25.5497 -25.5331 -25.5331 -25.4936 -25.4936 -25.4705 -25.4705 -25.4349 -25.4349 -25.4314 -25.4314 -8.0802 -8.0802 -7.7163 -7.7163 -7.3262 -7.3262 -7.2998 -7.2998 -7.2926 -7.2926 -7.2910 -7.2910 -7.1419 -7.1419 -7.1410 -7.1410 4.0380 4.0380 4.2589 4.2589 5.0374 5.0374 5.2261 5.2261 5.2275 5.2275 5.4646 5.4646 5.9996 5.9996 6.0584 6.0584 6.0628 6.0628 6.2985 6.2985 6.6589 6.6589 6.6697 6.6697 6.8342 6.8342 6.8913 6.8913 6.9452 6.9452 7.2192 7.2192 7.3556 7.3556 7.4094 7.4094 7.4095 7.4095 7.4483 7.4483 7.9909 7.9909 7.9976 7.9976 8.4338 8.4338 8.4449 8.4449 12.0855 12.0855 12.5150 12.5150 12.9026 12.9026 13.0141 13.0141 13.5516 13.5516 13.5750 13.5750 13.5872 13.5872 13.7081 13.7081 13.9157 13.9157 13.9424 13.9424 14.4001 14.4001 14.4006 14.4006 14.4865 14.4865 14.7107 14.7107 15.0406 15.0406 15.0411 15.0411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5222 PWs) bands (ev): -51.9135 -51.9135 -51.9084 -51.9084 -51.8843 -51.8843 -51.8843 -51.8843 -26.3990 -26.3990 -26.3871 -26.3871 -26.3270 -26.3270 -26.3151 -26.3151 -25.6452 -25.6452 -25.5956 -25.5956 -25.5411 -25.5411 -25.5347 -25.5347 -25.4958 -25.4958 -25.4792 -25.4792 -25.4517 -25.4517 -25.4267 -25.4267 -7.8203 -7.8203 -7.8173 -7.8173 -7.6142 -7.6142 -7.3865 -7.3865 -7.2964 -7.2964 -7.1479 -7.1479 -7.1354 -7.1354 -7.0834 -7.0834 4.2572 4.2572 4.4149 4.4149 4.8698 4.8698 5.2277 5.2277 5.3233 5.3233 5.6180 5.6180 6.0065 6.0065 6.0595 6.0595 6.1176 6.1176 6.2697 6.2697 6.3058 6.3058 6.6191 6.6191 6.7452 6.7452 6.9194 6.9194 7.0115 7.0115 7.0183 7.0183 7.2657 7.2657 7.2965 7.2965 7.6034 7.6034 7.6345 7.6345 7.7853 7.7853 8.1180 8.1180 8.1517 8.1517 8.4735 8.4735 12.3947 12.3947 12.4952 12.4952 13.0523 13.0523 13.1890 13.1890 13.2569 13.2569 13.3045 13.3045 13.7837 13.7837 13.8247 13.8247 13.8942 13.8942 13.9595 13.9595 14.1988 14.1988 14.4021 14.4021 14.6365 14.6365 14.6861 14.6861 15.0346 15.0346 15.0487 15.0487 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 0.9976 0.9976 0.7359 0.7359 0.0775 0.0775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5215 PWs) bands (ev): -51.9212 -51.9212 -51.9007 -51.9007 -51.8843 -51.8843 -51.8843 -51.8843 -26.4106 -26.4106 -26.3832 -26.3832 -26.3455 -26.3455 -26.2971 -26.2971 -25.6540 -25.6540 -25.5889 -25.5889 -25.5617 -25.5617 -25.5151 -25.5151 -25.5085 -25.5085 -25.4806 -25.4806 -25.4371 -25.4371 -25.4142 -25.4142 -7.9520 -7.9520 -7.8228 -7.8228 -7.5794 -7.5794 -7.3725 -7.3725 -7.2933 -7.2933 -7.1331 -7.1331 -7.1202 -7.1202 -7.0076 -7.0076 4.1237 4.1237 4.3895 4.3895 4.9401 4.9401 5.2768 5.2768 5.4246 5.4246 5.5299 5.5299 5.5951 5.5951 5.8091 5.8091 6.0545 6.0545 6.0734 6.0734 6.2030 6.2030 6.8650 6.8650 6.8745 6.8745 7.0612 7.0612 7.0745 7.0745 7.1550 7.1550 7.1908 7.1908 7.2736 7.2736 7.4225 7.4225 7.8450 7.8450 7.9202 7.9202 8.3115 8.3115 8.3966 8.3966 8.6139 8.6139 12.3816 12.3816 12.6357 12.6357 12.7171 12.7171 12.9690 12.9690 13.1971 13.1971 13.2629 13.2629 13.7038 13.7038 13.7302 13.7302 13.7703 13.7703 14.2343 14.2343 14.2522 14.2522 14.4056 14.4056 15.0846 15.0846 15.2598 15.2598 15.4617 15.4617 15.4967 15.4967 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 0.9956 0.9956 0.6420 0.6420 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5211 PWs) bands (ev): -51.9253 -51.9253 -51.8966 -51.8966 -51.8843 -51.8843 -51.8843 -51.8843 -26.4154 -26.4154 -26.3848 -26.3848 -26.3585 -26.3585 -26.2861 -26.2861 -25.6494 -25.6494 -25.6007 -25.6007 -25.5727 -25.5727 -25.5408 -25.5408 -25.4835 -25.4835 -25.4533 -25.4533 -25.4354 -25.4354 -25.4142 -25.4142 -8.2183 -8.2183 -7.5983 -7.5983 -7.4971 -7.4971 -7.3079 -7.3079 -7.2860 -7.2860 -7.1621 -7.1621 -7.1423 -7.1423 -7.0483 -7.0483 3.8309 3.8309 4.2737 4.2737 4.8854 4.8854 5.0539 5.0539 5.2028 5.2028 5.6151 5.6151 5.7002 5.7002 5.8929 5.8929 6.0108 6.0108 6.0944 6.0944 6.7044 6.7044 6.8798 6.8798 6.9135 6.9135 7.0525 7.0525 7.1409 7.1409 7.2327 7.2327 7.2705 7.2705 7.3612 7.3612 7.4859 7.4859 7.7068 7.7068 8.1190 8.1190 8.3242 8.3242 8.4621 8.4621 8.5911 8.5911 12.0698 12.0698 12.4979 12.4979 12.6135 12.6135 12.8233 12.8233 13.3275 13.3275 13.3935 13.3935 13.6028 13.6028 13.7304 13.7304 14.1818 14.1818 14.2190 14.2190 14.2411 14.2411 14.4022 14.4022 14.9363 14.9363 15.2732 15.2732 15.4265 15.4265 15.4413 15.4413 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 0.0153 0.0153 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 5220 PWs) bands (ev): -51.9284 -51.9284 -51.8935 -51.8935 -51.8843 -51.8843 -51.8843 -51.8843 -26.4224 -26.4224 -26.3845 -26.3845 -26.3668 -26.3668 -26.2792 -26.2792 -25.6523 -25.6523 -25.5992 -25.5992 -25.5830 -25.5830 -25.5502 -25.5502 -25.4713 -25.4713 -25.4458 -25.4458 -25.4300 -25.4300 -25.4082 -25.4082 -8.3204 -8.3204 -7.5351 -7.5351 -7.4346 -7.4346 -7.3487 -7.3487 -7.3008 -7.3008 -7.1534 -7.1534 -7.1207 -7.1207 -7.0256 -7.0256 3.6627 3.6627 4.2561 4.2561 4.7491 4.7491 4.9719 4.9719 4.9753 4.9753 5.5993 5.5993 5.7636 5.7636 5.8365 5.8365 6.0893 6.0893 6.3365 6.3365 6.6290 6.6290 6.8774 6.8774 6.9516 6.9516 7.1314 7.1314 7.1586 7.1586 7.2428 7.2428 7.2580 7.2580 7.4366 7.4366 7.5912 7.5912 7.8888 7.8888 8.2163 8.2163 8.2885 8.2885 8.5125 8.5125 8.7291 8.7291 12.0297 12.0297 12.3078 12.3078 12.3715 12.3715 13.0435 13.0435 13.0958 13.0958 13.3039 13.3039 13.5766 13.5766 14.1511 14.1511 14.1818 14.1818 14.2082 14.2082 14.2117 14.2117 14.3994 14.3994 15.1885 15.1885 15.4202 15.4202 15.6178 15.6178 15.7265 15.7265 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 0.0807 0.0807 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5210 PWs) bands (ev): -51.9176 -51.9176 -51.9043 -51.9043 -51.8843 -51.8843 -51.8843 -51.8843 -26.4034 -26.4034 -26.3850 -26.3850 -26.3385 -26.3385 -26.3045 -26.3045 -25.6501 -25.6501 -25.5846 -25.5846 -25.5641 -25.5641 -25.5223 -25.5223 -25.5043 -25.5043 -25.4635 -25.4635 -25.4527 -25.4527 -25.4245 -25.4245 -7.9468 -7.9468 -7.6795 -7.6795 -7.5931 -7.5931 -7.5083 -7.5083 -7.2453 -7.2453 -7.1645 -7.1645 -7.1044 -7.1044 -7.0517 -7.0517 4.2701 4.2701 4.3357 4.3357 4.9801 4.9801 5.0374 5.0374 5.5074 5.5074 5.6290 5.6290 5.7769 5.7769 5.9555 5.9555 6.0052 6.0052 6.1096 6.1096 6.4045 6.4045 6.6237 6.6237 6.9220 6.9220 6.9571 6.9571 6.9941 6.9941 7.1923 7.1923 7.2602 7.2602 7.3000 7.3000 7.4930 7.4930 7.6520 7.6520 8.0340 8.0340 8.1103 8.1103 8.2871 8.2871 8.3659 8.3659 12.4064 12.4064 12.7435 12.7435 12.7659 12.7659 13.0165 13.0165 13.0868 13.0868 13.4619 13.4619 13.7477 13.7477 13.7524 13.7524 13.9288 13.9288 14.2044 14.2044 14.2198 14.2198 14.2514 14.2514 14.7850 14.7850 14.9244 14.9244 15.2022 15.2022 15.2299 15.2299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5215 PWs) bands (ev): -51.9212 -51.9212 -51.9007 -51.9007 -51.8843 -51.8843 -51.8843 -51.8843 -26.4106 -26.4106 -26.3832 -26.3832 -26.3455 -26.3455 -26.2971 -26.2971 -25.6540 -25.6540 -25.5889 -25.5889 -25.5617 -25.5617 -25.5151 -25.5151 -25.5086 -25.5086 -25.4806 -25.4806 -25.4371 -25.4371 -25.4142 -25.4142 -7.9520 -7.9520 -7.8228 -7.8228 -7.5794 -7.5794 -7.3725 -7.3725 -7.2933 -7.2933 -7.1331 -7.1331 -7.1202 -7.1202 -7.0076 -7.0076 4.1237 4.1237 4.3895 4.3895 4.9401 4.9401 5.2768 5.2768 5.4246 5.4246 5.5299 5.5299 5.5951 5.5951 5.8091 5.8091 6.0545 6.0545 6.0734 6.0734 6.2030 6.2030 6.8650 6.8650 6.8745 6.8745 7.0612 7.0612 7.0745 7.0745 7.1550 7.1550 7.1908 7.1908 7.2736 7.2736 7.4225 7.4225 7.8450 7.8450 7.9202 7.9202 8.3115 8.3115 8.3966 8.3966 8.6139 8.6139 12.3816 12.3816 12.6357 12.6357 12.7171 12.7171 12.9690 12.9690 13.1971 13.1971 13.2629 13.2629 13.7038 13.7038 13.7302 13.7302 13.7703 13.7703 14.2343 14.2343 14.2522 14.2522 14.4056 14.4056 15.0846 15.0846 15.2598 15.2598 15.4617 15.4617 15.4967 15.4967 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 0.9956 0.9956 0.6419 0.6419 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5210 PWs) bands (ev): -51.9176 -51.9176 -51.9043 -51.9043 -51.8843 -51.8843 -51.8843 -51.8843 -26.4034 -26.4034 -26.3850 -26.3850 -26.3385 -26.3385 -26.3045 -26.3045 -25.6501 -25.6501 -25.5846 -25.5846 -25.5641 -25.5641 -25.5224 -25.5224 -25.5043 -25.5043 -25.4635 -25.4635 -25.4527 -25.4527 -25.4245 -25.4245 -7.9468 -7.9468 -7.6795 -7.6795 -7.5931 -7.5931 -7.5083 -7.5083 -7.2453 -7.2453 -7.1645 -7.1645 -7.1044 -7.1044 -7.0517 -7.0517 4.2701 4.2701 4.3357 4.3357 4.9801 4.9801 5.0374 5.0374 5.5074 5.5074 5.6290 5.6290 5.7769 5.7769 5.9555 5.9555 6.0052 6.0052 6.1096 6.1096 6.4045 6.4045 6.6237 6.6237 6.9220 6.9220 6.9571 6.9571 6.9941 6.9941 7.1923 7.1923 7.2602 7.2602 7.3000 7.3000 7.4930 7.4930 7.6520 7.6520 8.0340 8.0340 8.1103 8.1103 8.2871 8.2871 8.3659 8.3659 12.4064 12.4064 12.7435 12.7435 12.7659 12.7659 13.0165 13.0165 13.0868 13.0868 13.4619 13.4619 13.7477 13.7477 13.7524 13.7524 13.9288 13.9288 14.2044 14.2044 14.2198 14.2198 14.2514 14.2514 14.7850 14.7850 14.9244 14.9244 15.2022 15.2022 15.2299 15.2299 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 5222 PWs) bands (ev): -51.9135 -51.9135 -51.9084 -51.9084 -51.8843 -51.8843 -51.8843 -51.8843 -26.3990 -26.3990 -26.3871 -26.3871 -26.3270 -26.3270 -26.3151 -26.3151 -25.6452 -25.6452 -25.5956 -25.5956 -25.5411 -25.5411 -25.5348 -25.5348 -25.4958 -25.4958 -25.4792 -25.4792 -25.4517 -25.4517 -25.4267 -25.4267 -7.8203 -7.8203 -7.8173 -7.8173 -7.6142 -7.6142 -7.3865 -7.3865 -7.2964 -7.2964 -7.1479 -7.1479 -7.1354 -7.1354 -7.0834 -7.0834 4.2572 4.2572 4.4149 4.4149 4.8698 4.8698 5.2277 5.2277 5.3233 5.3233 5.6179 5.6179 6.0065 6.0065 6.0595 6.0595 6.1176 6.1176 6.2697 6.2697 6.3058 6.3058 6.6191 6.6191 6.7452 6.7452 6.9194 6.9194 7.0115 7.0115 7.0183 7.0183 7.2656 7.2656 7.2965 7.2965 7.6034 7.6034 7.6345 7.6345 7.7853 7.7853 8.1179 8.1179 8.1517 8.1517 8.4735 8.4735 12.3947 12.3947 12.4952 12.4952 13.0523 13.0523 13.1890 13.1890 13.2569 13.2569 13.3045 13.3045 13.7837 13.7837 13.8247 13.8247 13.8942 13.8942 13.9595 13.9595 14.1988 14.1988 14.4021 14.4021 14.6365 14.6365 14.6861 14.6861 15.0346 15.0346 15.0487 15.0487 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 0.9976 0.9976 0.7360 0.7360 0.0775 0.0775 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.2708 ev ! total energy = -852.71246919 Ry Harris-Foulkes estimate = -852.71246920 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -370.81694039 Ry hartree contribution = 245.16750869 Ry xc contribution = -147.18567313 Ry ewald contribution = -579.87668726 Ry smearing contrib. (-TS) = -0.00067710 Ry convergence has been achieved in 14 iterations Writing output data file AlV2O4.save init_run : 3.37s CPU 3.65s WALL ( 1 calls) electrons : 146.82s CPU 151.68s WALL ( 1 calls) Called by init_run: wfcinit : 2.78s CPU 2.84s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 125.55s CPU 126.88s WALL ( 14 calls) sum_band : 18.06s CPU 19.80s WALL ( 14 calls) v_of_rho : 0.24s CPU 0.25s WALL ( 15 calls) v_h : 0.01s CPU 0.02s WALL ( 15 calls) v_xc : 0.23s CPU 0.23s WALL ( 15 calls) newd : 2.83s CPU 4.72s WALL ( 15 calls) mix_rho : 0.14s CPU 0.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.21s WALL ( 551 calls) cegterg : 122.43s CPU 123.65s WALL ( 266 calls) Called by sum_band: sum_band:bec : 2.39s CPU 2.40s WALL ( 266 calls) addusdens : 2.05s CPU 3.63s WALL ( 14 calls) Called by *egterg: h_psi : 64.72s CPU 65.60s WALL ( 1406 calls) s_psi : 6.16s CPU 6.12s WALL ( 1406 calls) g_psi : 0.17s CPU 0.11s WALL ( 1121 calls) cdiaghg : 42.05s CPU 42.50s WALL ( 1387 calls) cegterg:over : 4.35s CPU 4.32s WALL ( 1121 calls) cegterg:upda : 3.50s CPU 3.56s WALL ( 1121 calls) cegterg:last : 1.17s CPU 1.17s WALL ( 266 calls) cdiaghg:chol : 2.67s CPU 2.66s WALL ( 1387 calls) cdiaghg:inve : 2.01s CPU 2.06s WALL ( 1387 calls) cdiaghg:para : 3.73s CPU 3.69s WALL ( 2774 calls) Called by h_psi: h_psi:vloc : 51.68s CPU 52.43s WALL ( 1406 calls) h_psi:vnl : 12.90s CPU 13.01s WALL ( 1406 calls) add_vuspsi : 6.98s CPU 7.16s WALL ( 1406 calls) General routines calbec : 8.00s CPU 7.97s WALL ( 1672 calls) fft : 0.54s CPU 0.57s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 54.20s CPU 54.93s WALL ( 443212 calls) interpolate : 0.18s CPU 0.17s WALL ( 116 calls) Parallel routines fft_scatter : 17.06s CPU 17.24s WALL ( 443777 calls) PWSCF : 2m34.47s CPU 2m40.92s WALL This run was terminated on: 19:34:43 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=