Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:59: 0 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 183 54 15 8327 1337 207 Max 184 55 17 8332 1359 210 Sum 6621 1977 569 299879 48573 7483 bravais-lattice index = 14 lattice parameter (alat) = 11.3648 a.u. unit-cell volume = 1082.2287 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 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)= 11.364812 celldm(2)= 1.000000 celldm(3)= 0.737280 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.737280 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.356337 ) 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2712675), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5425350), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2712675), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.5425350), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2712675), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.5425350), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2712675), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.5425350), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2712675), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.5425350), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2712675), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.5425350), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 299879 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 48573 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 354, 116) NL pseudopotentials 0.75 Mb ( 177, 276) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8329) G-vector shells 0.03 Mb ( 3659) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.51 Mb ( 354, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 95.99785, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 65.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.5 secs total energy = -638.75678101 Ry Harris-Foulkes estimate = -645.01545866 Ry estimated scf accuracy < 7.88368973 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 3.2 total cpu time spent up to now is 26.3 secs total energy = -633.61995549 Ry Harris-Foulkes estimate = -660.28530153 Ry estimated scf accuracy < 109.13010652 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-03, avg # of iterations = 3.7 total cpu time spent up to now is 35.9 secs total energy = -643.12845292 Ry Harris-Foulkes estimate = -643.82239799 Ry estimated scf accuracy < 2.52352026 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-03, avg # of iterations = 1.7 total cpu time spent up to now is 42.4 secs total energy = -643.23039732 Ry Harris-Foulkes estimate = -643.30553186 Ry estimated scf accuracy < 0.39259450 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 4.2 negative rho (up, down): 1.072E-05 0.000E+00 total cpu time spent up to now is 53.1 secs total energy = -643.32282904 Ry Harris-Foulkes estimate = -643.36091940 Ry estimated scf accuracy < 0.19726877 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 1.0 negative rho (up, down): 1.063E-04 0.000E+00 total cpu time spent up to now is 59.3 secs total energy = -643.32708977 Ry Harris-Foulkes estimate = -643.33386817 Ry estimated scf accuracy < 0.02580115 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 3.2 negative rho (up, down): 1.985E-04 0.000E+00 total cpu time spent up to now is 70.0 secs total energy = -643.32505709 Ry Harris-Foulkes estimate = -643.36239646 Ry estimated scf accuracy < 0.14083519 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 3.3 negative rho (up, down): 2.125E-04 0.000E+00 total cpu time spent up to now is 77.9 secs total energy = -643.32395467 Ry Harris-Foulkes estimate = -643.33372821 Ry estimated scf accuracy < 0.02095466 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-05, avg # of iterations = 3.7 negative rho (up, down): 2.068E-04 0.000E+00 total cpu time spent up to now is 87.1 secs total energy = -643.33151022 Ry Harris-Foulkes estimate = -643.33206337 Ry estimated scf accuracy < 0.00254932 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 3.1 negative rho (up, down): 2.240E-04 0.000E+00 total cpu time spent up to now is 94.6 secs total energy = -643.33169424 Ry Harris-Foulkes estimate = -643.33184679 Ry estimated scf accuracy < 0.00028249 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-07, avg # of iterations = 4.3 negative rho (up, down): 2.266E-04 0.000E+00 total cpu time spent up to now is 106.4 secs total energy = -643.33187269 Ry Harris-Foulkes estimate = -643.33190825 Ry estimated scf accuracy < 0.00012740 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.0 negative rho (up, down): 2.288E-04 0.000E+00 total cpu time spent up to now is 112.6 secs total energy = -643.33185394 Ry Harris-Foulkes estimate = -643.33187574 Ry estimated scf accuracy < 0.00005101 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-08, avg # of iterations = 3.0 negative rho (up, down): 2.296E-04 0.000E+00 total cpu time spent up to now is 122.2 secs total energy = -643.33187225 Ry Harris-Foulkes estimate = -643.33187305 Ry estimated scf accuracy < 0.00000217 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-09, avg # of iterations = 2.2 negative rho (up, down): 2.293E-04 0.000E+00 total cpu time spent up to now is 129.1 secs total energy = -643.33187227 Ry Harris-Foulkes estimate = -643.33187241 Ry estimated scf accuracy < 0.00000056 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 4.0 negative rho (up, down): 2.299E-04 0.000E+00 total cpu time spent up to now is 137.8 secs total energy = -643.33187231 Ry Harris-Foulkes estimate = -643.33187239 Ry estimated scf accuracy < 0.00000019 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-10, avg # of iterations = 4.1 negative rho (up, down): 2.302E-04 0.000E+00 total cpu time spent up to now is 148.5 secs total energy = -643.33187238 Ry Harris-Foulkes estimate = -643.33187239 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 3.5 negative rho (up, down): 2.305E-04 0.000E+00 total cpu time spent up to now is 157.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6115 PWs) bands (ev): -60.1302 -60.1302 -60.1302 -60.1302 -34.5723 -34.5723 -34.5719 -34.5719 -33.7908 -33.7908 -33.7903 -33.7903 -33.5790 -33.5790 -33.5783 -33.5783 -16.4870 -16.4870 -16.2168 -16.2168 -13.5314 -13.5314 -13.2438 -13.2438 -13.0246 -13.0246 -13.0221 -13.0221 -12.9089 -12.9089 -12.8962 -12.8962 -11.7780 -11.7780 -11.7740 -11.7740 -3.2588 -3.2588 -2.7702 -2.7702 -1.5579 -1.5579 -1.3144 -1.3144 -0.2351 -0.2351 -0.2158 -0.2158 0.2220 0.2220 0.2221 0.2221 0.6832 0.6832 0.6931 0.6931 0.9193 0.9193 1.2614 1.2614 1.2762 1.2762 1.2813 1.2813 1.7792 1.7792 1.8337 1.8337 1.9797 1.9797 2.8309 2.8309 2.8368 2.8368 2.9457 2.9457 3.1535 3.1535 3.2395 3.2395 3.2612 3.2612 3.2726 3.2726 3.2870 3.2870 5.0453 5.0453 5.6115 5.6115 5.6241 5.6241 5.6718 5.6718 5.6795 5.6795 6.3633 6.3633 6.8073 6.8073 6.9409 6.9409 6.9726 6.9726 6.9994 6.9994 7.0310 7.0310 8.2545 8.2545 8.3973 8.3973 8.6219 8.6219 8.7104 8.7104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2713 ( 6079 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5728 -34.5728 -34.5725 -34.5725 -33.7913 -33.7913 -33.7908 -33.7908 -33.5789 -33.5789 -33.5784 -33.5784 -16.4597 -16.4597 -16.1934 -16.1934 -13.5739 -13.5739 -13.2868 -13.2868 -13.0184 -13.0184 -13.0158 -13.0158 -12.9089 -12.9089 -12.8962 -12.8962 -11.7400 -11.7400 -11.7364 -11.7364 -3.2075 -3.2075 -2.7524 -2.7524 -1.5608 -1.5608 -1.2979 -1.2979 -0.3517 -0.3517 -0.3333 -0.3333 0.1325 0.1325 0.1332 0.1332 0.6718 0.6718 0.6831 0.6831 0.9780 0.9780 1.1557 1.1557 1.1759 1.1759 1.2310 1.2310 1.4334 1.4334 1.7790 1.7790 1.9680 1.9680 2.8426 2.8426 2.9917 2.9917 2.9944 2.9944 2.9969 2.9969 3.1517 3.1517 3.1855 3.1855 3.3542 3.3542 3.3712 3.3712 5.0108 5.0108 5.6600 5.6600 5.6734 5.6734 5.7192 5.7192 5.7252 5.7252 6.3467 6.3467 6.8231 6.8231 7.0626 7.0626 7.0947 7.0947 7.1121 7.1121 7.1443 7.1443 8.2562 8.2562 8.3856 8.3856 9.2713 9.2713 9.3945 9.3945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5425 ( 6066 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5737 -34.5737 -34.5735 -34.5735 -33.7920 -33.7920 -33.7918 -33.7918 -33.5787 -33.5787 -33.5784 -33.5784 -16.4138 -16.4138 -16.1543 -16.1543 -13.6454 -13.6454 -13.3574 -13.3574 -13.0080 -13.0080 -13.0052 -13.0052 -12.9093 -12.9093 -12.8966 -12.8966 -11.6818 -11.6818 -11.6677 -11.6677 -3.1250 -3.1250 -2.7233 -2.7233 -1.5663 -1.5663 -1.2726 -1.2726 -0.5217 -0.5217 -0.5041 -0.5041 -0.0202 -0.0202 -0.0189 -0.0189 0.6712 0.6712 0.6836 0.6836 0.8881 0.8881 0.9212 0.9212 1.0274 1.0274 1.0478 1.0478 1.0852 1.0852 1.9387 1.9387 2.3135 2.3135 2.4965 2.4965 2.6649 2.6649 2.8050 2.8050 3.1925 3.1925 3.1955 3.1955 3.2293 3.2293 3.4925 3.4925 3.5116 3.5116 4.9425 4.9425 5.7728 5.7728 5.7869 5.7869 5.8049 5.8049 5.8086 5.8086 6.3234 6.3234 6.8451 6.8451 7.2522 7.2522 7.2856 7.2856 7.3077 7.3077 7.3413 7.3413 8.2587 8.2587 8.3662 8.3662 10.3681 10.3681 10.4604 10.4604 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 6095 PWs) bands (ev): -60.1302 -60.1302 -60.1301 -60.1301 -34.5722 -34.5722 -34.5720 -34.5720 -33.7907 -33.7907 -33.7904 -33.7904 -33.5789 -33.5789 -33.5785 -33.5785 -16.4330 -16.4330 -16.2382 -16.2382 -13.5070 -13.5070 -13.2513 -13.2513 -13.0661 -13.0661 -13.0387 -13.0387 -13.0055 -13.0055 -12.9200 -12.9200 -11.7256 -11.7256 -11.7201 -11.7201 -3.0577 -3.0577 -2.6952 -2.6952 -1.5200 -1.5200 -1.2597 -1.2597 -0.4970 -0.4970 -0.1521 -0.1521 -0.0724 -0.0724 0.1603 0.1603 0.6461 0.6461 0.6886 0.6886 0.7277 0.7277 0.9464 0.9464 1.5023 1.5023 1.7150 1.7150 1.7701 1.7701 1.9776 1.9776 1.9877 1.9877 2.3743 2.3743 2.7768 2.7768 3.1251 3.1251 3.1363 3.1363 3.1833 3.1833 3.5631 3.5631 3.6179 3.6179 3.7336 3.7336 4.8645 4.8645 5.1733 5.1733 5.2602 5.2602 5.6385 5.6385 5.6750 5.6750 6.3396 6.3396 6.6533 6.6533 6.8240 6.8240 6.8858 6.8858 7.0192 7.0192 7.0846 7.0846 8.4047 8.4047 8.5395 8.5395 8.7476 8.7476 8.7885 8.7885 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2713 ( 6086 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5728 -34.5728 -34.5726 -34.5726 -33.7912 -33.7912 -33.7909 -33.7909 -33.5788 -33.5788 -33.5785 -33.5785 -16.4065 -16.4065 -16.2146 -16.2146 -13.5429 -13.5429 -13.2943 -13.2943 -13.0659 -13.0659 -13.0346 -13.0346 -13.0003 -13.0003 -12.9192 -12.9192 -11.6917 -11.6917 -11.6822 -11.6822 -3.0096 -3.0096 -2.6737 -2.6737 -1.5346 -1.5346 -1.2496 -1.2496 -0.5873 -0.5873 -0.2701 -0.2701 -0.1037 -0.1037 0.0645 0.0645 0.6062 0.6062 0.6636 0.6636 0.7456 0.7456 0.9514 0.9514 1.3949 1.3949 1.4322 1.4322 1.5141 1.5141 1.8621 1.8621 2.1213 2.1213 2.4594 2.4594 2.6983 2.6983 3.0665 3.0665 3.1606 3.1606 3.2770 3.2770 3.5392 3.5392 3.5958 3.5958 3.7021 3.7021 4.8340 4.8340 5.2370 5.2370 5.3055 5.3055 5.6867 5.6867 5.7159 5.7159 6.3562 6.3562 6.7079 6.7079 6.9781 6.9781 7.0221 7.0221 7.1276 7.1276 7.1702 7.1702 8.4182 8.4182 8.5454 8.5454 9.3734 9.3734 9.4424 9.4424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5425 ( 6090 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5736 -34.5736 -34.5735 -34.5735 -33.7920 -33.7920 -33.7918 -33.7918 -33.5787 -33.5787 -33.5785 -33.5785 -16.3620 -16.3620 -16.1751 -16.1751 -13.6060 -13.6060 -13.3653 -13.3653 -13.0621 -13.0621 -13.0289 -13.0289 -12.9916 -12.9916 -12.9181 -12.9181 -11.6344 -11.6344 -11.6192 -11.6192 -2.9319 -2.9319 -2.6387 -2.6387 -1.5600 -1.5600 -1.2365 -1.2365 -0.7218 -0.7218 -0.4361 -0.4361 -0.1843 -0.1843 -0.0643 -0.0643 0.5531 0.5531 0.6629 0.6629 0.7049 0.7049 0.8571 0.8571 0.9209 0.9209 1.0269 1.0269 1.5336 1.5336 1.9828 1.9828 2.3752 2.3752 2.4211 2.4211 2.5649 2.5649 2.8058 2.8058 3.1486 3.1486 3.3967 3.3967 3.5501 3.5501 3.6249 3.6249 3.6717 3.6717 4.7676 4.7676 5.3610 5.3610 5.4004 5.4004 5.7810 5.7810 5.7936 5.7936 6.3797 6.3797 6.7766 6.7766 7.2138 7.2138 7.2575 7.2575 7.3031 7.3031 7.3399 7.3399 8.4225 8.4225 8.5343 8.5343 10.4691 10.4691 10.5296 10.5296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6074 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5721 -34.5721 -34.5721 -34.5721 -33.7906 -33.7906 -33.7906 -33.7906 -33.5787 -33.5787 -33.5787 -33.5787 -16.3192 -16.3192 -16.3192 -16.3192 -13.3844 -13.3844 -13.3844 -13.3844 -13.1212 -13.1212 -13.1212 -13.1212 -12.9628 -12.9628 -12.9628 -12.9628 -11.6764 -11.6764 -11.6764 -11.6764 -2.7296 -2.7296 -2.7296 -2.7296 -1.2349 -1.2349 -1.2349 -1.2349 -0.7309 -0.7309 -0.7309 -0.7309 0.0011 0.0011 0.0011 0.0011 0.6194 0.6194 0.6194 0.6194 0.8519 0.8519 0.8519 0.8519 1.6722 1.6722 1.6722 1.6722 1.9205 1.9205 1.9205 1.9205 2.2956 2.2956 2.2956 2.2956 2.7859 2.7859 2.7859 2.7859 3.1393 3.1393 3.1393 3.1393 4.2513 4.2513 4.2513 4.2513 4.3193 4.3193 4.3193 4.3193 4.5722 4.5722 4.5722 4.5722 5.6716 5.6716 5.6716 5.6716 6.4022 6.4022 6.4022 6.4022 6.7408 6.7408 6.7408 6.7408 7.0950 7.0950 7.0950 7.0950 8.5614 8.5614 8.5614 8.5614 8.8940 8.8940 8.8940 8.8940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2713 ( 6078 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5727 -34.5727 -34.5727 -34.5727 -33.7911 -33.7911 -33.7911 -33.7911 -33.5787 -33.5787 -33.5787 -33.5787 -16.2945 -16.2945 -16.2944 -16.2944 -13.4148 -13.4148 -13.4147 -13.4147 -13.1263 -13.1263 -13.1263 -13.1263 -12.9600 -12.9600 -12.9599 -12.9599 -11.6420 -11.6420 -11.6420 -11.6420 -2.6929 -2.6929 -2.6928 -2.6928 -1.2563 -1.2563 -1.2560 -1.2560 -0.7695 -0.7695 -0.7694 -0.7694 -0.1172 -0.1172 -0.1167 -0.1167 0.6104 0.6104 0.6114 0.6114 0.8994 0.8994 0.9006 0.9006 1.3630 1.3630 1.3630 1.3630 1.9555 1.9555 1.9574 1.9574 2.2180 2.2180 2.2188 2.2188 2.6959 2.6959 2.6971 2.6971 3.1980 3.1980 3.1989 3.1989 4.2157 4.2157 4.2168 4.2168 4.3272 4.3272 4.3284 4.3284 4.6241 4.6241 4.6247 4.6247 5.7148 5.7148 5.7150 5.7150 6.4611 6.4611 6.4621 6.4621 6.9111 6.9111 6.9117 6.9117 7.1821 7.1821 7.1821 7.1821 8.6077 8.6077 8.6081 8.6081 9.4902 9.4902 9.4905 9.4905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5425 ( 6074 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5736 -34.5736 -34.5736 -34.5736 -33.7919 -33.7919 -33.7919 -33.7919 -33.5786 -33.5786 -33.5786 -33.5786 -16.2530 -16.2530 -16.2530 -16.2530 -13.4722 -13.4722 -13.4722 -13.4722 -13.1281 -13.1281 -13.1280 -13.1280 -12.9552 -12.9552 -12.9551 -12.9551 -11.5843 -11.5843 -11.5843 -11.5843 -2.6331 -2.6331 -2.6330 -2.6330 -1.2976 -1.2976 -1.2974 -1.2974 -0.8246 -0.8246 -0.8246 -0.8246 -0.2879 -0.2879 -0.2877 -0.2877 0.5884 0.5884 0.5888 0.5888 0.8789 0.8789 0.8789 0.8789 0.9985 0.9985 0.9992 0.9992 1.9621 1.9621 1.9638 1.9638 2.1840 2.1840 2.1849 2.1849 2.5975 2.5975 2.5983 2.5983 3.2627 3.2627 3.2633 3.2633 4.1373 4.1373 4.1378 4.1378 4.2490 4.2490 4.2497 4.2497 4.8009 4.8009 4.8011 4.8011 5.7928 5.7928 5.7929 5.7929 6.5417 6.5417 6.5421 6.5421 7.1912 7.1912 7.1914 7.1914 7.3395 7.3395 7.3399 7.3399 8.6154 8.6154 8.6156 8.6156 10.5903 10.5903 10.5905 10.5905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 6080 PWs) bands (ev): -60.1302 -60.1302 -60.1301 -60.1301 -34.5722 -34.5722 -34.5720 -34.5720 -33.7907 -33.7907 -33.7904 -33.7904 -33.5789 -33.5789 -33.5786 -33.5786 -16.3870 -16.3870 -16.2462 -16.2462 -13.4999 -13.4999 -13.2449 -13.2449 -13.1862 -13.1862 -13.1303 -13.1303 -12.9683 -12.9683 -12.9082 -12.9082 -11.6819 -11.6819 -11.6741 -11.6741 -2.8549 -2.8549 -2.5797 -2.5797 -1.4869 -1.4869 -1.2296 -1.2296 -0.5155 -0.5155 -0.3605 -0.3605 -0.1629 -0.1629 -0.1163 -0.1163 0.4702 0.4702 0.5004 0.5004 0.8266 0.8266 1.1567 1.1567 1.4143 1.4143 1.7675 1.7675 1.8089 1.8089 2.0241 2.0241 2.2370 2.2370 2.2921 2.2921 2.9179 2.9179 3.0605 3.0605 3.1971 3.1971 3.2550 3.2550 3.5874 3.5874 3.7648 3.7648 4.1034 4.1034 4.7954 4.7954 5.1283 5.1283 5.1674 5.1674 5.2528 5.2528 5.3046 5.3046 6.3384 6.3384 6.5338 6.5338 6.8384 6.8384 6.8802 6.8802 6.9100 6.9100 7.0022 7.0022 8.5986 8.5986 8.7127 8.7127 8.8266 8.8266 8.8462 8.8462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2713 ( 6082 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5728 -34.5728 -34.5726 -34.5726 -33.7912 -33.7912 -33.7910 -33.7910 -33.5788 -33.5788 -33.5785 -33.5785 -16.3612 -16.3612 -16.2225 -16.2225 -13.5259 -13.5259 -13.2868 -13.2868 -13.1809 -13.1809 -13.1382 -13.1382 -12.9641 -12.9641 -12.9072 -12.9072 -11.6484 -11.6484 -11.6383 -11.6383 -2.8097 -2.8097 -2.5561 -2.5561 -1.5112 -1.5112 -1.2282 -1.2282 -0.6193 -0.6193 -0.4291 -0.4291 -0.2156 -0.2156 -0.1526 -0.1526 0.4922 0.4922 0.5235 0.5235 0.7374 0.7374 1.1744 1.1744 1.2968 1.2968 1.4627 1.4627 1.4965 1.4965 2.0603 2.0603 2.1399 2.1399 2.4384 2.4384 2.9152 2.9152 3.0558 3.0558 3.0685 3.0685 3.3869 3.3869 3.5784 3.5784 3.7479 3.7479 4.0271 4.0271 4.7635 4.7635 5.1855 5.1855 5.2113 5.2113 5.3094 5.3094 5.3589 5.3589 6.3693 6.3693 6.6128 6.6128 6.9869 6.9869 7.0183 7.0183 7.0497 7.0497 7.0940 7.0940 8.6101 8.6101 8.7205 8.7205 9.4457 9.4457 9.4845 9.4845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5425 ( 6077 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5736 -34.5736 -34.5736 -34.5736 -33.7920 -33.7920 -33.7919 -33.7919 -33.5787 -33.5787 -33.5785 -33.5785 -16.3180 -16.3180 -16.1829 -16.1829 -13.5768 -13.5768 -13.3581 -13.3581 -13.1700 -13.1700 -13.1446 -13.1446 -12.9572 -12.9572 -12.9058 -12.9058 -11.5921 -11.5921 -11.5787 -11.5787 -2.7365 -2.7365 -2.5184 -2.5184 -1.5535 -1.5535 -1.2317 -1.2317 -0.7687 -0.7687 -0.5292 -0.5292 -0.2926 -0.2926 -0.2165 -0.2165 0.5224 0.5224 0.5510 0.5510 0.6146 0.6146 0.8987 0.8987 0.9521 0.9521 1.0458 1.0458 1.5473 1.5473 2.0041 2.0041 2.3637 2.3637 2.4339 2.4339 2.8068 2.8068 2.9457 2.9457 3.0620 3.0620 3.4783 3.4783 3.6029 3.6029 3.7381 3.7381 3.8967 3.8967 4.6923 4.6923 5.2731 5.2731 5.3004 5.3004 5.4297 5.4297 5.4556 5.4556 6.4102 6.4102 6.7101 6.7101 7.2156 7.2156 7.2512 7.2512 7.2681 7.2681 7.2902 7.2902 8.6133 8.6133 8.7122 8.7122 10.5488 10.5488 10.5881 10.5881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6068 PWs) bands (ev): -60.1302 -60.1302 -60.1302 -60.1302 -34.5721 -34.5721 -34.5721 -34.5721 -33.7906 -33.7906 -33.7906 -33.7906 -33.5788 -33.5788 -33.5788 -33.5788 -16.2976 -16.2976 -16.2970 -16.2970 -13.4171 -13.4171 -13.4070 -13.4070 -13.2076 -13.2076 -13.1868 -13.1868 -12.9363 -12.9363 -12.9238 -12.9238 -11.6384 -11.6384 -11.6367 -11.6367 -2.5462 -2.5462 -2.5324 -2.5324 -1.2350 -1.2350 -1.2022 -1.2022 -0.7989 -0.7989 -0.7212 -0.7212 -0.2885 -0.2885 -0.2779 -0.2779 0.3898 0.3898 0.4411 0.4411 0.9789 0.9789 1.0718 1.0718 1.5729 1.5729 1.7950 1.7950 1.8946 1.8946 2.0220 2.0220 2.2511 2.2511 2.5754 2.5754 2.7600 2.7600 2.9551 2.9551 3.0981 3.0981 3.4174 3.4174 4.0762 4.0762 4.2893 4.2893 4.3944 4.3944 4.4783 4.4783 4.6026 4.6026 4.6532 4.6532 5.1490 5.1490 5.2890 5.2890 6.3537 6.3537 6.4180 6.4180 6.7491 6.7491 6.7648 6.7648 6.9088 6.9088 6.9771 6.9771 8.7235 8.7235 8.8261 8.8261 8.8885 8.8885 8.9859 8.9859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2713 ( 6054 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5727 -34.5727 -34.5727 -34.5727 -33.7911 -33.7911 -33.7911 -33.7911 -33.5787 -33.5787 -33.5787 -33.5787 -16.2735 -16.2735 -16.2724 -16.2724 -13.4286 -13.4286 -13.4177 -13.4177 -13.2307 -13.2307 -13.2091 -13.2091 -12.9336 -12.9336 -12.9217 -12.9217 -11.6049 -11.6049 -11.6031 -11.6031 -2.5180 -2.5180 -2.4884 -2.4884 -1.2688 -1.2688 -1.2262 -1.2262 -0.8621 -0.8621 -0.7583 -0.7583 -0.3582 -0.3582 -0.3421 -0.3421 0.4440 0.4440 0.4775 0.4775 0.9638 0.9638 1.0378 1.0378 1.3169 1.3169 1.5155 1.5155 1.7935 1.7935 1.8922 1.8922 2.2482 2.2482 2.5596 2.5596 2.7109 2.7109 2.9032 2.9032 3.1636 3.1636 3.4421 3.4421 4.0636 4.0636 4.2992 4.2992 4.3715 4.3715 4.5031 4.5031 4.6182 4.6182 4.6476 4.6476 5.1943 5.1943 5.3523 5.3523 6.4273 6.4273 6.4659 6.4659 6.9171 6.9171 6.9312 6.9312 7.0455 7.0455 7.0837 7.0837 8.7983 8.7983 8.8249 8.8249 9.5203 9.5203 9.5436 9.5436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5425 ( 6080 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5736 -34.5736 -34.5736 -34.5736 -33.7919 -33.7919 -33.7919 -33.7919 -33.5786 -33.5786 -33.5786 -33.5786 -16.2326 -16.2326 -16.2317 -16.2317 -13.4630 -13.4630 -13.4532 -13.4532 -13.2509 -13.2509 -13.2313 -13.2313 -12.9292 -12.9292 -12.9184 -12.9184 -11.5488 -11.5488 -11.5470 -11.5470 -2.4601 -2.4601 -2.4293 -2.4293 -1.3304 -1.3304 -1.2788 -1.2788 -0.9398 -0.9398 -0.8189 -0.8189 -0.4537 -0.4537 -0.4386 -0.4386 0.5001 0.5001 0.5266 0.5266 0.8334 0.8334 0.8665 0.8665 1.0209 1.0209 1.1491 1.1491 1.7054 1.7054 1.7567 1.7567 2.3198 2.3198 2.5127 2.5127 2.7248 2.7248 2.7760 2.7760 3.3148 3.3148 3.4298 3.4298 4.0646 4.0646 4.2062 4.2062 4.2946 4.2946 4.3926 4.3926 4.6830 4.6830 4.8170 4.8170 5.2801 5.2801 5.4603 5.4603 6.5205 6.5205 6.5281 6.5281 7.1915 7.1915 7.2008 7.2008 7.2707 7.2707 7.2810 7.2810 8.8091 8.8091 8.8230 8.8230 10.6399 10.6399 10.6491 10.6491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6028 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5721 -34.5721 -34.5721 -34.5721 -33.7906 -33.7906 -33.7906 -33.7906 -33.5788 -33.5788 -33.5788 -33.5788 -16.2747 -16.2747 -16.2747 -16.2747 -13.4556 -13.4556 -13.4556 -13.4556 -13.2381 -13.2381 -13.2381 -13.2381 -12.9140 -12.9140 -12.9140 -12.9140 -11.6018 -11.6018 -11.6018 -11.6018 -2.3012 -2.3012 -2.3012 -2.3012 -1.0420 -1.0420 -1.0420 -1.0420 -0.9657 -0.9657 -0.9657 -0.9657 -0.6353 -0.6353 -0.6353 -0.6353 0.3466 0.3466 0.3466 0.3466 1.0386 1.0386 1.0386 1.0386 1.8724 1.8724 1.8724 1.8724 1.9954 1.9954 1.9954 1.9954 2.5488 2.5488 2.5488 2.5488 2.5609 2.5609 2.5609 2.5609 3.8786 3.8786 3.8786 3.8786 4.0023 4.0023 4.0023 4.0023 4.5203 4.5203 4.5203 4.5203 4.6639 4.6639 4.6639 4.6639 4.7130 4.7130 4.7130 4.7130 6.3898 6.3898 6.3898 6.3898 6.7472 6.7472 6.7472 6.7472 6.7789 6.7789 6.7789 6.7789 8.8834 8.8834 8.8834 8.8834 9.0540 9.0540 9.0540 9.0540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2713 ( 6060 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5727 -34.5727 -34.5727 -34.5727 -33.7911 -33.7911 -33.7911 -33.7911 -33.5787 -33.5787 -33.5787 -33.5787 -16.2515 -16.2515 -16.2502 -16.2502 -13.4428 -13.4428 -13.4427 -13.4427 -13.2851 -13.2851 -13.2814 -13.2814 -12.9121 -12.9121 -12.9119 -12.9119 -11.5690 -11.5690 -11.5690 -11.5690 -2.2834 -2.2834 -2.2389 -2.2389 -1.0688 -1.0688 -1.0662 -1.0662 -1.0569 -1.0569 -1.0478 -1.0478 -0.6696 -0.6696 -0.6684 -0.6684 0.4202 0.4202 0.4663 0.4663 0.9751 0.9751 0.9755 0.9755 1.5680 1.5680 1.7262 1.7262 1.7263 1.7263 1.8280 1.8280 2.4635 2.4635 2.5251 2.5251 2.5257 2.5257 2.6652 2.6652 3.8454 3.8454 3.9531 3.9531 4.0889 4.0889 4.0892 4.0892 4.3974 4.3974 4.4863 4.4863 4.6450 4.6450 4.6463 4.6463 4.7943 4.7943 4.7944 4.7944 6.4292 6.4292 6.4294 6.4294 6.9127 6.9127 6.9160 6.9160 6.9453 6.9453 6.9591 6.9591 8.9777 8.9777 8.9779 8.9779 9.5833 9.5833 9.5835 9.5835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5425 ( 6108 PWs) bands (ev): -60.1301 -60.1301 -60.1301 -60.1301 -34.5736 -34.5736 -34.5736 -34.5736 -33.7919 -33.7919 -33.7919 -33.7919 -33.5787 -33.5787 -33.5786 -33.5786 -16.2112 -16.2112 -16.2103 -16.2103 -13.4223 -13.4223 -13.4222 -13.4222 -13.3585 -13.3585 -13.3561 -13.3561 -12.9088 -12.9088 -12.9087 -12.9087 -11.5144 -11.5144 -11.5144 -11.5144 -2.2089 -2.2089 -2.1810 -2.1810 -1.2153 -1.2153 -1.2146 -1.2146 -1.0741 -1.0741 -1.0682 -1.0682 -0.7280 -0.7280 -0.7275 -0.7275 0.6058 0.6058 0.6721 0.6721 0.7292 0.7292 0.7293 0.7293 1.2780 1.2780 1.4445 1.4445 1.5114 1.5114 1.5118 1.5118 2.4814 2.4814 2.4821 2.4821 2.5703 2.5703 2.6582 2.6582 3.9427 3.9427 4.0983 4.0983 4.1690 4.1690 4.2238 4.2238 4.2240 4.2240 4.3328 4.3328 4.5063 4.5063 4.5235 4.5235 4.9792 4.9792 4.9793 4.9793 6.4872 6.4872 6.4873 6.4873 7.1841 7.1841 7.1884 7.1884 7.2248 7.2248 7.2315 7.2315 8.9848 8.9848 8.9850 8.9850 10.7058 10.7058 10.7059 10.7059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0688 ev ! total energy = -643.33187239 Ry Harris-Foulkes estimate = -643.33187239 Ry estimated scf accuracy < 1.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -352.40421372 Ry hartree contribution = 221.16145924 Ry xc contribution = -125.49000162 Ry ewald contribution = -386.59911628 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file VPO5.save init_run : 3.37s CPU 3.62s WALL ( 1 calls) electrons : 145.30s CPU 151.38s WALL ( 1 calls) Called by init_run: wfcinit : 2.37s CPU 2.40s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 120.53s CPU 121.76s WALL ( 17 calls) sum_band : 20.43s CPU 22.69s WALL ( 17 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 18 calls) v_h : 0.02s CPU 0.02s WALL ( 18 calls) v_xc : 0.22s CPU 0.22s WALL ( 18 calls) newd : 3.99s CPU 6.62s WALL ( 18 calls) mix_rho : 0.14s CPU 0.16s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.28s WALL ( 630 calls) cegterg : 117.28s CPU 118.36s WALL ( 306 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.86s WALL ( 306 calls) addusdens : 3.17s CPU 5.27s WALL ( 17 calls) Called by *egterg: h_psi : 74.75s CPU 75.41s WALL ( 1262 calls) s_psi : 5.55s CPU 5.38s WALL ( 1262 calls) g_psi : 0.12s CPU 0.13s WALL ( 938 calls) cdiaghg : 26.62s CPU 26.95s WALL ( 1244 calls) cegterg:over : 4.44s CPU 4.46s WALL ( 938 calls) cegterg:upda : 3.41s CPU 3.51s WALL ( 938 calls) cegterg:last : 1.35s CPU 1.32s WALL ( 306 calls) cdiaghg:chol : 1.68s CPU 1.65s WALL ( 1244 calls) cdiaghg:inve : 1.06s CPU 1.24s WALL ( 1244 calls) cdiaghg:para : 2.24s CPU 2.24s WALL ( 2488 calls) Called by h_psi: h_psi:vloc : 62.37s CPU 63.06s WALL ( 1262 calls) h_psi:vnl : 12.18s CPU 12.14s WALL ( 1262 calls) add_vuspsi : 6.15s CPU 6.19s WALL ( 1262 calls) General routines calbec : 8.18s CPU 8.11s WALL ( 1568 calls) fft : 0.63s CPU 0.66s WALL ( 542 calls) ffts : 0.03s CPU 0.04s WALL ( 140 calls) fftw : 67.72s CPU 68.34s WALL ( 462812 calls) interpolate : 0.16s CPU 0.17s WALL ( 140 calls) Parallel routines fft_scatter : 23.67s CPU 23.60s WALL ( 463494 calls) PWSCF : 2m32.88s CPU 2m40.99s WALL This run was terminated on: 21: 1:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=