Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:40 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 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 105 61 17 3049 1343 209 Max 106 62 18 3052 1356 212 Sum 3793 2217 641 109827 48553 7609 bravais-lattice index = 14 lattice parameter (alat) = 12.1415 a.u. unit-cell volume = 1114.5802 (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 = 47.0000 Ry charge density cutoff = 324.0000 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)= 12.141489 celldm(2)= 1.000000 celldm(3)= 0.622724 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 0.622724 ) 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 1.605849 ) 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 Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf 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 1273 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) Ta 13.00 180.94790 Ta( 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2676414), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5352828), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8029243), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2676414), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5352828), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.8029243), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2676414), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5352828), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.8029243), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2676414), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5352828), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.8029243), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2676414), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5352828), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.8029243), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2676414), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5352828), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.8029243), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 109827 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 48553 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 360, 116) NL pseudopotentials 0.76 Mb ( 180, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3051) G-vector shells 0.01 Mb ( 1400) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 360, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.99802, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 67.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 14.5 secs total energy = -632.32492134 Ry Harris-Foulkes estimate = -635.79204734 Ry estimated scf accuracy < 4.65444694 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-03, avg # of iterations = 4.4 total cpu time spent up to now is 27.2 secs total energy = -631.96925803 Ry Harris-Foulkes estimate = -636.69342546 Ry estimated scf accuracy < 11.47275569 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-03, avg # of iterations = 3.7 total cpu time spent up to now is 35.0 secs total energy = -634.26680154 Ry Harris-Foulkes estimate = -634.64321834 Ry estimated scf accuracy < 1.04560416 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 3.5 total cpu time spent up to now is 44.2 secs total energy = -634.56363571 Ry Harris-Foulkes estimate = -634.62306510 Ry estimated scf accuracy < 0.15769044 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 3.4 total cpu time spent up to now is 51.6 secs total energy = -634.58618230 Ry Harris-Foulkes estimate = -634.58968195 Ry estimated scf accuracy < 0.00754931 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-06, avg # of iterations = 5.5 total cpu time spent up to now is 67.3 secs total energy = -634.59173783 Ry Harris-Foulkes estimate = -634.59258875 Ry estimated scf accuracy < 0.00257502 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 4.1 total cpu time spent up to now is 74.7 secs total energy = -634.59167271 Ry Harris-Foulkes estimate = -634.59199438 Ry estimated scf accuracy < 0.00083574 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-07, avg # of iterations = 3.8 total cpu time spent up to now is 84.4 secs total energy = -634.59191002 Ry Harris-Foulkes estimate = -634.59192846 Ry estimated scf accuracy < 0.00004297 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-08, avg # of iterations = 4.6 total cpu time spent up to now is 92.8 secs total energy = -634.59191881 Ry Harris-Foulkes estimate = -634.59192058 Ry estimated scf accuracy < 0.00000466 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-09, avg # of iterations = 3.5 total cpu time spent up to now is 102.2 secs total energy = -634.59192100 Ry Harris-Foulkes estimate = -634.59192119 Ry estimated scf accuracy < 0.00000062 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 2.4 total cpu time spent up to now is 108.8 secs total energy = -634.59192095 Ry Harris-Foulkes estimate = -634.59192106 Ry estimated scf accuracy < 0.00000023 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-10, avg # of iterations = 3.2 total cpu time spent up to now is 117.9 secs total energy = -634.59192104 Ry Harris-Foulkes estimate = -634.59192106 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-11, avg # of iterations = 2.8 total cpu time spent up to now is 124.8 secs total energy = -634.59192104 Ry Harris-Foulkes estimate = -634.59192105 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-11, avg # of iterations = 3.0 total cpu time spent up to now is 133.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6073 PWs) bands (ev): -60.9608 -60.9608 -60.9608 -60.9608 -33.8862 -33.8862 -33.8856 -33.8856 -25.3418 -25.3418 -25.3379 -25.3379 -25.2738 -25.2738 -25.2719 -25.2719 -14.6298 -14.6298 -14.4563 -14.4563 -11.9658 -11.9658 -11.8134 -11.8134 -11.8021 -11.8021 -11.7482 -11.7482 -11.6775 -11.6775 -11.6101 -11.6101 -10.1345 -10.1345 -10.1286 -10.1286 -3.0835 -3.0835 -2.8951 -2.8951 -0.8417 -0.8417 -0.7990 -0.7990 0.9745 0.9745 1.1938 1.1938 1.2357 1.2357 1.3786 1.3786 1.7241 1.7241 2.4823 2.4823 2.9022 2.9022 2.9964 2.9964 3.1509 3.1509 3.8039 3.8039 3.8743 3.8743 4.0279 4.0279 4.0695 4.0695 4.1603 4.1603 4.1776 4.1776 4.2207 4.2207 4.2414 4.2414 4.2723 4.2723 4.6273 4.6273 5.2192 5.2192 5.2659 5.2659 5.3028 5.3028 5.4192 5.4192 5.5300 5.5300 5.5559 5.5559 6.0485 6.0485 10.6271 10.6271 10.7200 10.7200 10.7472 10.7472 10.8695 10.8695 11.0970 11.0970 11.2836 11.2836 12.4765 12.4765 12.8830 12.8830 13.7067 13.7067 13.7234 13.7234 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 0.2676 ( 6101 PWs) bands (ev): -60.9607 -60.9607 -60.9607 -60.9607 -33.8882 -33.8882 -33.8877 -33.8877 -25.3404 -25.3404 -25.3370 -25.3370 -25.2936 -25.2936 -25.2919 -25.2919 -14.5807 -14.5807 -14.4131 -14.4131 -12.0274 -12.0274 -11.8639 -11.8639 -11.8060 -11.8060 -11.7459 -11.7459 -11.6694 -11.6694 -11.6060 -11.6060 -9.8984 -9.8984 -9.8857 -9.8857 -3.0785 -3.0785 -2.9064 -2.9064 -0.8582 -0.8582 -0.8114 -0.8114 0.8328 0.8328 1.0734 1.0734 1.1033 1.1033 1.2616 1.2616 1.8086 1.8086 2.5239 2.5239 2.8059 2.8059 2.9879 2.9879 3.0118 3.0118 3.3747 3.3747 3.5213 3.5213 3.6541 3.6541 3.7008 3.7008 4.1113 4.1113 4.2501 4.2501 4.3278 4.3278 4.3656 4.3656 4.5015 4.5015 4.5366 4.5366 4.5487 4.5487 4.7466 4.7466 5.4167 5.4167 5.4842 5.4842 5.6699 5.6699 5.7154 5.7154 5.9792 5.9792 10.6569 10.6569 11.0573 11.0573 11.0705 11.0705 11.1501 11.1501 11.4002 11.4002 11.5312 11.5312 12.8283 12.8283 12.9488 12.9488 13.7194 13.7194 14.2784 14.2784 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 0.5353 ( 6056 PWs) bands (ev): -60.9604 -60.9604 -60.9604 -60.9604 -33.8922 -33.8922 -33.8920 -33.8920 -25.3373 -25.3373 -25.3353 -25.3353 -25.3324 -25.3324 -25.3313 -25.3313 -14.4750 -14.4750 -14.3201 -14.3201 -12.1620 -12.1620 -11.9940 -11.9940 -11.7896 -11.7896 -11.7412 -11.7412 -11.6525 -11.6525 -11.5983 -11.5983 -9.3673 -9.3673 -9.3539 -9.3539 -3.0675 -3.0675 -2.9272 -2.9272 -0.8841 -0.8841 -0.8330 -0.8330 0.5828 0.5828 0.7910 0.7910 0.8896 0.8896 1.0069 1.0069 2.0137 2.0137 2.0502 2.0502 2.1253 2.1253 2.6486 2.6486 2.8155 2.8155 2.9807 2.9807 3.1026 3.1026 3.1336 3.1336 3.2217 3.2217 3.4541 3.4541 4.1991 4.1991 4.2451 4.2451 4.3473 4.3473 4.3497 4.3497 4.4143 4.4143 4.5183 4.5183 4.5666 4.5666 5.8204 5.8204 5.8290 5.8290 5.8911 5.8911 5.9878 5.9878 6.0341 6.0341 10.6603 10.6603 11.1881 11.1881 11.8748 11.8748 11.9747 11.9747 12.1813 12.1813 12.2775 12.2775 13.0735 13.0735 13.5751 13.5751 13.7949 13.7949 14.7517 14.7517 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 0.0000-0.8029 ( 6024 PWs) bands (ev): -60.9603 -60.9603 -60.9602 -60.9602 -33.8942 -33.8942 -33.8941 -33.8941 -25.3515 -25.3515 -25.3508 -25.3508 -25.3352 -25.3352 -25.3349 -25.3349 -14.4175 -14.4175 -14.2696 -14.2696 -12.2352 -12.2352 -12.0630 -12.0630 -11.7804 -11.7804 -11.7392 -11.7392 -11.6437 -11.6437 -11.5948 -11.5948 -9.0649 -9.0649 -9.0572 -9.0572 -3.0616 -3.0616 -2.9365 -2.9365 -0.8933 -0.8933 -0.8423 -0.8423 0.4717 0.4717 0.6621 0.6621 0.7806 0.7806 0.8806 0.8806 1.3673 1.3673 1.4104 1.4104 2.1484 2.1484 2.5725 2.5725 2.7603 2.7603 2.8264 2.8264 2.9528 2.9528 3.1159 3.1159 3.2942 3.2942 3.3405 3.3405 4.0166 4.0166 4.2467 4.2467 4.3095 4.3095 4.3158 4.3158 4.3946 4.3946 4.4931 4.4931 4.5480 4.5480 5.7389 5.7389 6.0454 6.0454 6.1079 6.1079 6.1105 6.1105 6.1479 6.1479 10.6572 10.6572 11.2259 11.2259 12.3613 12.3613 12.3965 12.3965 12.6585 12.6585 12.6709 12.6709 13.1453 13.1453 13.8345 13.8345 14.0420 14.0420 14.6879 14.6879 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 ( 6072 PWs) bands (ev): -60.9608 -60.9608 -60.9608 -60.9608 -33.8861 -33.8861 -33.8857 -33.8857 -25.3415 -25.3415 -25.3388 -25.3388 -25.2736 -25.2736 -25.2722 -25.2722 -14.5544 -14.5544 -14.4234 -14.4234 -12.1049 -12.1049 -11.9652 -11.9652 -11.7720 -11.7720 -11.7275 -11.7275 -11.6497 -11.6497 -11.6200 -11.6200 -10.1305 -10.1305 -10.1226 -10.1226 -2.8018 -2.8018 -2.6656 -2.6656 -0.7065 -0.7065 -0.6641 -0.6641 0.7356 0.7356 0.8910 0.8910 1.1440 1.1440 1.2651 1.2651 1.8777 1.8777 2.4604 2.4604 2.7038 2.7038 2.7772 2.7772 3.0867 3.0867 3.6687 3.6687 3.9687 3.9687 3.9921 3.9921 4.0538 4.0538 4.1251 4.1251 4.1848 4.1848 4.2637 4.2637 4.3864 4.3864 4.5378 4.5378 4.7519 4.7519 5.1133 5.1133 5.2366 5.2366 5.3242 5.3242 5.3574 5.3574 5.5148 5.5148 5.5504 5.5504 5.9354 5.9354 10.4539 10.4539 10.5863 10.5863 10.6909 10.6909 10.7657 10.7657 11.0499 11.0499 11.1985 11.1985 12.8685 12.8685 13.1598 13.1598 13.8688 13.8688 13.8871 13.8871 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 0.2676 ( 6068 PWs) bands (ev): -60.9607 -60.9607 -60.9607 -60.9607 -33.8881 -33.8881 -33.8878 -33.8878 -25.3402 -25.3402 -25.3378 -25.3378 -25.2934 -25.2934 -25.2922 -25.2922 -14.5067 -14.5067 -14.3802 -14.3802 -12.1203 -12.1203 -11.9720 -11.9720 -11.7844 -11.7844 -11.7537 -11.7537 -11.6687 -11.6687 -11.6389 -11.6389 -9.8937 -9.8937 -9.8841 -9.8841 -2.7978 -2.7978 -2.6746 -2.6746 -0.7305 -0.7305 -0.6824 -0.6824 0.6446 0.6446 0.8423 0.8423 0.9931 0.9931 1.1374 1.1374 1.9738 1.9738 2.4588 2.4588 2.6614 2.6614 2.7505 2.7505 2.8757 2.8757 3.4097 3.4097 3.4854 3.4854 3.6517 3.6517 3.8309 3.8309 4.0579 4.0579 4.0976 4.0976 4.3015 4.3015 4.3972 4.3972 4.4354 4.4354 4.6599 4.6599 4.8584 4.8584 4.9319 4.9319 5.3351 5.3351 5.4374 5.4374 5.5607 5.5607 5.6764 5.6764 5.8910 5.8910 10.5549 10.5549 10.8370 10.8370 10.9990 10.9990 11.0732 11.0732 11.3898 11.3898 11.4662 11.4662 13.1953 13.1953 13.2617 13.2617 14.1889 14.1889 14.5902 14.5902 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 0.5353 ( 6055 PWs) bands (ev): -60.9604 -60.9604 -60.9604 -60.9604 -33.8922 -33.8922 -33.8920 -33.8920 -25.3373 -25.3373 -25.3360 -25.3360 -25.3322 -25.3322 -25.3314 -25.3314 -14.4044 -14.4044 -14.2871 -14.2871 -12.1795 -12.1795 -12.0135 -12.0135 -11.8212 -11.8212 -11.8097 -11.8097 -11.6791 -11.6791 -11.6490 -11.6490 -9.3654 -9.3654 -9.3562 -9.3562 -2.7883 -2.7883 -2.6902 -2.6902 -0.7739 -0.7739 -0.7185 -0.7185 0.4782 0.4782 0.7165 0.7165 0.7388 0.7388 0.8920 0.8920 2.0750 2.0750 2.1335 2.1335 2.1839 2.1839 2.3818 2.3818 2.5111 2.5111 2.6463 2.6463 3.1030 3.1030 3.1429 3.1429 3.4699 3.4699 3.5709 3.5709 3.8659 3.8659 4.0592 4.0592 4.1473 4.1473 4.4701 4.4701 4.6042 4.6042 4.8717 4.8717 4.8947 4.8947 5.5587 5.5587 5.6995 5.6995 5.8368 5.8368 5.9517 5.9517 6.0378 6.0378 10.6105 10.6105 11.0102 11.0102 11.8159 11.8159 11.8959 11.8959 12.1677 12.1677 12.2255 12.2255 13.4100 13.4100 13.7842 13.7842 14.4173 14.4173 15.1355 15.1355 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 0.2500-0.8029 ( 6064 PWs) bands (ev): -60.9603 -60.9603 -60.9603 -60.9603 -33.8942 -33.8942 -33.8942 -33.8942 -25.3516 -25.3516 -25.3510 -25.3510 -25.3355 -25.3355 -25.3353 -25.3353 -14.3488 -14.3488 -14.2367 -14.2367 -12.2251 -12.2251 -12.0544 -12.0544 -11.8399 -11.8399 -11.8234 -11.8234 -11.6769 -11.6769 -11.6487 -11.6487 -9.0660 -9.0660 -9.0596 -9.0596 -2.7827 -2.7827 -2.6968 -2.6968 -0.7929 -0.7929 -0.7370 -0.7370 0.4011 0.4011 0.6149 0.6149 0.6469 0.6469 0.7729 0.7729 1.4233 1.4233 1.4458 1.4458 2.2249 2.2249 2.2672 2.2672 2.3673 2.3673 2.6019 2.6019 3.0023 3.0023 3.1074 3.1074 3.4419 3.4419 3.5021 3.5021 3.7801 3.7801 3.9601 3.9601 4.1614 4.1614 4.4526 4.4526 4.5557 4.5557 4.8510 4.8510 4.8816 4.8816 5.4934 5.4934 5.8981 5.8981 5.9310 5.9310 6.1386 6.1386 6.1480 6.1480 10.6273 10.6273 11.0617 11.0617 12.3006 12.3006 12.3399 12.3399 12.6263 12.6263 12.6494 12.6494 13.4865 13.4865 14.0071 14.0071 14.7155 14.7155 15.0549 15.0549 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 ( 6070 PWs) bands (ev): -60.9608 -60.9608 -60.9608 -60.9608 -33.8859 -33.8859 -33.8859 -33.8859 -25.3405 -25.3405 -25.3405 -25.3405 -25.2730 -25.2730 -25.2730 -25.2730 -14.4309 -14.4309 -14.4309 -14.4309 -12.1640 -12.1640 -12.1640 -12.1640 -11.7412 -11.7412 -11.7412 -11.7412 -11.6272 -11.6272 -11.6272 -11.6272 -10.1224 -10.1224 -10.1224 -10.1224 -2.4645 -2.4645 -2.4645 -2.4645 -0.2857 -0.2857 -0.2857 -0.2857 0.1794 0.1794 0.1794 0.1794 1.1616 1.1616 1.1616 1.1616 2.2347 2.2347 2.2347 2.2347 2.5196 2.5196 2.5196 2.5196 3.3219 3.3219 3.3219 3.3219 4.0241 4.0241 4.0241 4.0241 4.1015 4.1015 4.1015 4.1015 4.2280 4.2280 4.2280 4.2280 4.6668 4.6668 4.6668 4.6668 5.0411 5.0411 5.0411 5.0411 5.1220 5.1220 5.1220 5.1220 5.4611 5.4611 5.4611 5.4611 5.6465 5.6465 5.6465 5.6465 10.3880 10.3880 10.3880 10.3880 10.6313 10.6313 10.6313 10.6313 11.0748 11.0748 11.0748 11.0748 13.2918 13.2918 13.2918 13.2918 14.1348 14.1348 14.1348 14.1348 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 0.2676 ( 6066 PWs) bands (ev): -60.9607 -60.9607 -60.9607 -60.9607 -33.8880 -33.8880 -33.8880 -33.8880 -25.3393 -25.3393 -25.3393 -25.3393 -25.2929 -25.2929 -25.2929 -25.2929 -14.3864 -14.3864 -14.3863 -14.3863 -12.1541 -12.1541 -12.1540 -12.1540 -11.7644 -11.7644 -11.7616 -11.7616 -11.6647 -11.6647 -11.6619 -11.6619 -9.8863 -9.8863 -9.8863 -9.8863 -2.4667 -2.4667 -2.4665 -2.4665 -0.3268 -0.3268 -0.3268 -0.3268 0.1593 0.1593 0.1621 0.1621 1.0039 1.0039 1.0104 1.0104 2.2992 2.2992 2.3151 2.3151 2.5063 2.5063 2.5113 2.5113 3.0749 3.0749 3.0778 3.0778 3.6123 3.6123 3.6377 3.6377 3.8631 3.8631 3.8784 3.8784 4.2578 4.2578 4.2583 4.2583 4.3420 4.3420 4.3456 4.3456 5.0732 5.0732 5.0779 5.0779 5.1862 5.1862 5.1924 5.1924 5.2969 5.2969 5.3171 5.3171 5.7115 5.7115 5.7182 5.7182 10.5618 10.5618 10.5712 10.5712 10.9161 10.9161 10.9294 10.9294 11.4145 11.4145 11.4194 11.4194 13.5276 13.5276 13.5280 13.5280 14.9257 14.9257 14.9327 14.9328 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 0.5353 ( 6062 PWs) bands (ev): -60.9604 -60.9604 -60.9604 -60.9604 -33.8921 -33.8921 -33.8921 -33.8921 -25.3371 -25.3371 -25.3371 -25.3371 -25.3318 -25.3318 -25.3318 -25.3318 -14.2907 -14.2907 -14.2906 -14.2906 -12.1381 -12.1381 -12.1380 -12.1380 -11.8667 -11.8667 -11.8651 -11.8651 -11.6817 -11.6817 -11.6802 -11.6802 -9.3611 -9.3611 -9.3610 -9.3610 -2.4686 -2.4686 -2.4683 -2.4683 -0.4126 -0.4126 -0.4125 -0.4125 0.1321 0.1321 0.1358 0.1358 0.7327 0.7327 0.7387 0.7387 2.0959 2.0959 2.0974 2.0974 2.4019 2.4019 2.4068 2.4068 2.4639 2.4639 2.4663 2.4663 3.0246 3.0246 3.0272 3.0272 3.3698 3.3698 3.3759 3.3759 3.9199 3.9199 3.9201 3.9201 4.2972 4.2972 4.2987 4.2987 5.0532 5.0532 5.0583 5.0583 5.3405 5.3405 5.3522 5.3522 5.4371 5.4371 5.4392 5.4392 6.0157 6.0157 6.0194 6.0194 10.6925 10.6925 10.6936 10.6936 11.7670 11.7670 11.7710 11.7710 12.1986 12.1986 12.2028 12.2028 13.8317 13.8317 13.8320 13.8320 15.4513 15.4513 15.4543 15.4543 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 = 0.0000-0.5000-0.8029 ( 6104 PWs) bands (ev): -60.9603 -60.9603 -60.9603 -60.9603 -33.8942 -33.8942 -33.8942 -33.8942 -25.3515 -25.3515 -25.3515 -25.3515 -25.3357 -25.3357 -25.3357 -25.3357 -14.2388 -14.2388 -14.2388 -14.2388 -12.1335 -12.1335 -12.1335 -12.1335 -11.9291 -11.9291 -11.9291 -11.9291 -11.6792 -11.6792 -11.6792 -11.6792 -9.0646 -9.0646 -9.0646 -9.0646 -2.4680 -2.4680 -2.4680 -2.4680 -0.4579 -0.4579 -0.4579 -0.4579 0.1266 0.1266 0.1266 0.1266 0.6130 0.6130 0.6130 0.6130 1.4220 1.4220 1.4220 1.4220 2.2986 2.2986 2.2986 2.2986 2.4596 2.4596 2.4596 2.4596 2.8758 2.8758 2.8758 2.8758 3.3118 3.3118 3.3118 3.3118 3.8946 3.8946 3.8946 3.8946 4.2794 4.2794 4.2794 4.2794 4.9654 4.9654 4.9654 4.9654 5.3851 5.3851 5.3851 5.3851 5.5372 5.5372 5.5372 5.5372 6.1697 6.1697 6.1697 6.1697 10.7390 10.7390 10.7390 10.7390 12.2479 12.2479 12.2479 12.2479 12.6448 12.6448 12.6448 12.6448 13.9622 13.9622 13.9622 13.9622 15.7556 15.7556 15.7556 15.7556 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 ( 6069 PWs) bands (ev): -60.9608 -60.9608 -60.9608 -60.9608 -33.8860 -33.8860 -33.8858 -33.8858 -25.3414 -25.3414 -25.3396 -25.3396 -25.2735 -25.2735 -25.2725 -25.2725 -14.4804 -14.4804 -14.3807 -14.3807 -12.1646 -12.1646 -11.9859 -11.9859 -11.9436 -11.9436 -11.8957 -11.8957 -11.5521 -11.5521 -11.5244 -11.5244 -10.1266 -10.1266 -10.1172 -10.1172 -2.4775 -2.4775 -2.3751 -2.3751 -0.6278 -0.6278 -0.5820 -0.5820 0.5464 0.5464 0.6827 0.6827 1.0315 1.0315 1.0976 1.0976 1.9595 1.9595 2.4377 2.4377 2.5706 2.5706 2.6753 2.6753 3.0604 3.0604 3.6579 3.6579 3.7222 3.7222 3.8314 3.8314 3.9884 3.9884 4.1208 4.1208 4.2214 4.2214 4.3075 4.3075 4.5625 4.5625 4.8095 4.8095 4.8507 4.8507 5.0721 5.0721 5.2421 5.2421 5.3121 5.3121 5.3720 5.3720 5.4704 5.4704 5.5525 5.5525 5.8509 5.8509 10.3575 10.3575 10.4808 10.4808 10.5758 10.5758 10.6706 10.6706 10.9205 10.9205 11.0725 11.0725 13.3378 13.3378 13.6482 13.6482 13.9206 13.9206 14.0117 14.0117 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 0.2676 ( 6060 PWs) bands (ev): -60.9607 -60.9607 -60.9607 -60.9607 -33.8881 -33.8881 -33.8879 -33.8879 -25.3401 -25.3401 -25.3385 -25.3385 -25.2933 -25.2933 -25.2924 -25.2924 -14.4341 -14.4341 -14.3376 -14.3376 -12.1701 -12.1701 -11.9820 -11.9820 -11.9502 -11.9502 -11.8903 -11.8903 -11.5979 -11.5979 -11.5722 -11.5722 -9.8898 -9.8898 -9.8819 -9.8819 -2.4735 -2.4735 -2.3817 -2.3817 -0.6601 -0.6601 -0.6046 -0.6046 0.4467 0.4467 0.6412 0.6412 0.9487 0.9487 1.0144 1.0144 2.0169 2.0169 2.3671 2.3671 2.5709 2.5709 2.6319 2.6319 2.8278 2.8278 3.3869 3.3869 3.5210 3.5210 3.5466 3.5466 3.8141 3.8141 3.8999 3.8999 4.0472 4.0472 4.1611 4.1611 4.4385 4.4385 4.7118 4.7118 4.7949 4.7949 4.9568 4.9568 5.0636 5.0636 5.3112 5.3112 5.3951 5.3951 5.5205 5.5205 5.5821 5.5821 5.8153 5.8153 10.4588 10.4588 10.6584 10.6584 10.9649 10.9649 11.0059 11.0059 11.2881 11.2881 11.3572 11.3572 13.7015 13.7015 13.7490 13.7490 14.5238 14.5238 14.7626 14.7626 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 0.5353 ( 6060 PWs) bands (ev): -60.9604 -60.9604 -60.9604 -60.9604 -33.8922 -33.8922 -33.8920 -33.8920 -25.3376 -25.3376 -25.3366 -25.3366 -25.3321 -25.3321 -25.3315 -25.3315 -14.3345 -14.3345 -14.2449 -14.2449 -12.2008 -12.2008 -12.0095 -12.0095 -11.9499 -11.9499 -11.8802 -11.8802 -11.6770 -11.6770 -11.6548 -11.6548 -9.3642 -9.3642 -9.3577 -9.3577 -2.4633 -2.4633 -2.3922 -2.3922 -0.7223 -0.7223 -0.6501 -0.6501 0.2590 0.2590 0.5468 0.5468 0.8040 0.8040 0.8497 0.8497 2.0398 2.0398 2.1268 2.1268 2.1900 2.1900 2.2603 2.2603 2.3316 2.3316 2.5479 2.5479 2.9254 2.9254 3.1109 3.1109 3.5327 3.5327 3.5556 3.5556 3.8465 3.8465 3.9953 3.9953 4.0334 4.0334 4.6960 4.6960 4.7686 4.7686 4.9226 4.9226 5.0562 5.0562 5.4615 5.4615 5.6278 5.6278 5.7986 5.7986 5.8424 5.8424 5.9483 5.9483 10.5535 10.5535 10.8423 10.8423 11.7979 11.7979 11.8341 11.8341 12.1142 12.1142 12.1666 12.1666 13.8913 13.8913 14.3715 14.3715 14.6319 14.6319 15.3409 15.3409 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 0.2500-0.8029 ( 6052 PWs) bands (ev): -60.9603 -60.9603 -60.9603 -60.9603 -33.8942 -33.8942 -33.8942 -33.8942 -25.3516 -25.3516 -25.3511 -25.3511 -25.3357 -25.3357 -25.3355 -25.3355 -14.2805 -14.2805 -14.1946 -14.1946 -12.2288 -12.2288 -12.0425 -12.0425 -11.9448 -11.9448 -11.8755 -11.8755 -11.7081 -11.7081 -11.6869 -11.6869 -9.0679 -9.0679 -9.0613 -9.0613 -2.4567 -2.4567 -2.3961 -2.3961 -0.7522 -0.7522 -0.6734 -0.6734 0.1673 0.1673 0.4966 0.4966 0.7263 0.7263 0.7620 0.7620 1.4432 1.4432 1.5005 1.5005 2.0327 2.0327 2.1562 2.1562 2.1915 2.1915 2.4297 2.4297 2.9139 2.9139 3.0056 3.0056 3.4400 3.4400 3.6599 3.6599 3.6865 3.6865 3.9266 3.9266 4.0430 4.0430 4.7616 4.7616 4.7784 4.7784 4.8152 4.8152 5.0334 5.0334 5.3692 5.3692 5.8148 5.8148 5.8635 5.8635 6.0223 6.0223 6.0512 6.0512 10.5870 10.5870 10.9058 10.9058 12.2782 12.2782 12.2949 12.2949 12.5922 12.5922 12.6268 12.6268 13.9607 13.9607 14.6653 14.6653 14.8058 14.8058 15.2869 15.2869 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 ( 6064 PWs) bands (ev): -60.9608 -60.9608 -60.9608 -60.9608 -33.8859 -33.8859 -33.8859 -33.8859 -25.3408 -25.3408 -25.3408 -25.3408 -25.2731 -25.2731 -25.2730 -25.2730 -14.3701 -14.3701 -14.3648 -14.3648 -12.2071 -12.2071 -12.1915 -12.1915 -11.9603 -11.9603 -11.9389 -11.9389 -11.5054 -11.5054 -11.4956 -11.4956 -10.1208 -10.1208 -10.1150 -10.1150 -2.0787 -2.0787 -2.0692 -2.0692 -0.3037 -0.3037 -0.2771 -0.2771 0.0321 0.0321 0.0579 0.0579 0.9550 0.9550 1.0013 1.0013 2.2187 2.2187 2.2468 2.2468 2.4653 2.4653 2.4889 2.4889 3.2802 3.2802 3.2997 3.2997 3.7725 3.7725 3.8088 3.8088 3.9538 3.9538 4.1180 4.1180 4.1731 4.1731 4.3030 4.3030 4.7823 4.7823 4.8822 4.8822 5.0934 5.0934 5.1148 5.1148 5.1817 5.1817 5.2176 5.2176 5.4574 5.4574 5.4801 5.4801 5.5548 5.5548 5.6245 5.6245 10.2919 10.2919 10.3621 10.3621 10.4407 10.4407 10.5531 10.5531 10.8577 10.8577 10.9617 10.9617 13.7626 13.7626 13.8112 13.8112 14.2617 14.2617 14.3663 14.3663 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 0.2676 ( 6048 PWs) bands (ev): -60.9607 -60.9607 -60.9607 -60.9607 -33.8880 -33.8880 -33.8880 -33.8880 -25.3396 -25.3396 -25.3396 -25.3396 -25.2929 -25.2929 -25.2928 -25.2928 -14.3266 -14.3266 -14.3205 -14.3205 -12.1952 -12.1952 -12.1805 -12.1805 -11.9601 -11.9601 -11.9405 -11.9405 -11.5628 -11.5628 -11.5535 -11.5535 -9.8850 -9.8850 -9.8817 -9.8817 -2.0816 -2.0816 -2.0664 -2.0664 -0.3521 -0.3521 -0.3187 -0.3187 -0.0026 -0.0026 0.0271 0.0271 0.8693 0.8693 0.9228 0.9228 2.1862 2.1862 2.2351 2.2351 2.4704 2.4704 2.4881 2.4881 3.0481 3.0481 3.0980 3.0980 3.5595 3.5595 3.6142 3.6142 3.7637 3.7637 3.8607 3.8607 3.9182 3.9182 3.9826 3.9826 4.6480 4.6480 4.7257 4.7257 5.0205 5.0205 5.1452 5.1452 5.2301 5.2301 5.2584 5.2584 5.3004 5.3004 5.3790 5.3790 5.5842 5.5842 5.6601 5.6601 10.4039 10.4039 10.4961 10.4961 10.8600 10.8600 10.8927 10.8927 11.2359 11.2359 11.3028 11.3028 14.1478 14.1478 14.2158 14.2158 14.9675 14.9675 15.1234 15.1234 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 0.5353 ( 6074 PWs) bands (ev): -60.9604 -60.9604 -60.9604 -60.9604 -33.8922 -33.8922 -33.8922 -33.8922 -25.3377 -25.3377 -25.3374 -25.3374 -25.3319 -25.3319 -25.3317 -25.3317 -14.2332 -14.2332 -14.2254 -14.2254 -12.1760 -12.1760 -12.1635 -12.1635 -11.9692 -11.9692 -11.9555 -11.9555 -11.6695 -11.6695 -11.6641 -11.6641 -9.3621 -9.3621 -9.3605 -9.3605 -2.0795 -2.0795 -2.0624 -2.0624 -0.4492 -0.4492 -0.4126 -0.4126 -0.0645 -0.0645 -0.0336 -0.0336 0.7188 0.7188 0.7817 0.7817 2.0361 2.0361 2.1107 2.1107 2.1718 2.1718 2.1993 2.1993 2.4689 2.4689 2.5329 2.5329 2.8368 2.8368 2.8758 2.8758 3.4640 3.4640 3.5182 3.5182 3.6899 3.6899 3.7734 3.7734 4.4931 4.4931 4.5453 4.5453 5.0688 5.0688 5.1258 5.1258 5.3156 5.3156 5.3270 5.3270 5.4626 5.4626 5.4829 5.4829 5.8556 5.8556 5.9008 5.9008 10.5691 10.5691 10.6129 10.6129 11.7378 11.7378 11.7578 11.7578 12.0947 12.0947 12.1367 12.1367 14.4784 14.4784 14.5063 14.5063 15.4836 15.4836 15.7288 15.7288 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 = 0.2500-0.5000-0.8029 ( 6076 PWs) bands (ev): -60.9603 -60.9603 -60.9603 -60.9603 -33.8942 -33.8942 -33.8942 -33.8942 -25.3516 -25.3516 -25.3514 -25.3514 -25.3360 -25.3360 -25.3359 -25.3359 -14.1826 -14.1826 -14.1739 -14.1739 -12.1699 -12.1699 -12.1588 -12.1588 -11.9820 -11.9820 -11.9727 -11.9727 -11.7141 -11.7141 -11.7124 -11.7124 -9.0685 -9.0685 -9.0644 -9.0644 -2.0749 -2.0749 -2.0600 -2.0600 -0.4994 -0.4994 -0.4647 -0.4647 -0.0920 -0.0920 -0.0636 -0.0636 0.6471 0.6471 0.7126 0.7126 1.4511 1.4511 1.4760 1.4760 2.0263 2.0263 2.0574 2.0574 2.3894 2.3894 2.4425 2.4425 2.6841 2.6841 2.6995 2.6995 3.4178 3.4178 3.4623 3.4623 3.7206 3.7206 3.7767 3.7767 4.4905 4.4905 4.5109 4.5109 5.0459 5.0459 5.0607 5.0607 5.3806 5.3806 5.3938 5.3938 5.4572 5.4572 5.5159 5.5159 5.9911 5.9911 6.0338 6.0338 10.6321 10.6321 10.6641 10.6641 12.2278 12.2278 12.2469 12.2469 12.5767 12.5767 12.6129 12.6129 14.6031 14.6031 14.6180 14.6180 15.8594 15.8594 15.8827 15.8827 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 ( 6044 PWs) bands (ev): -60.9608 -60.9608 -60.9608 -60.9608 -33.8859 -33.8859 -33.8859 -33.8859 -25.3412 -25.3412 -25.3412 -25.3412 -25.2731 -25.2731 -25.2731 -25.2731 -14.2975 -14.2975 -14.2975 -14.2975 -12.2807 -12.2807 -12.2807 -12.2807 -12.0390 -12.0390 -12.0390 -12.0390 -11.4512 -11.4512 -11.4512 -11.4512 -10.1140 -10.1140 -10.1140 -10.1140 -1.4987 -1.4987 -1.4987 -1.4987 -0.3274 -0.3274 -0.3274 -0.3274 -0.2558 -0.2558 -0.2558 -0.2558 0.7673 0.7673 0.7673 0.7673 2.2596 2.2596 2.2596 2.2596 2.4138 2.4138 2.4138 2.4138 3.2239 3.2239 3.2239 3.2239 3.7324 3.7324 3.7324 3.7324 3.9990 3.9990 3.9990 3.9990 4.1631 4.1631 4.1631 4.1631 5.0752 5.0752 5.0752 5.0752 5.1462 5.1462 5.1462 5.1462 5.1604 5.1604 5.1604 5.1604 5.4746 5.4746 5.4746 5.4746 5.5539 5.5539 5.5539 5.5539 10.2334 10.2334 10.2334 10.2334 10.3683 10.3683 10.3683 10.3683 10.8010 10.8010 10.8010 10.8010 14.0128 14.0128 14.0128 14.0128 15.1260 15.1260 15.1260 15.1260 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 0.2676 ( 6076 PWs) bands (ev): -60.9607 -60.9607 -60.9607 -60.9607 -33.8880 -33.8880 -33.8880 -33.8880 -25.3400 -25.3400 -25.3400 -25.3400 -25.2930 -25.2930 -25.2930 -25.2930 -14.2550 -14.2550 -14.2540 -14.2540 -12.2647 -12.2647 -12.2646 -12.2646 -12.0334 -12.0334 -12.0332 -12.0332 -11.5203 -11.5203 -11.5175 -11.5175 -9.8809 -9.8809 -9.8809 -9.8809 -1.5038 -1.5038 -1.4789 -1.4789 -0.3896 -0.3896 -0.3869 -0.3869 -0.2847 -0.2847 -0.2823 -0.2823 0.7100 0.7100 0.7206 0.7206 2.1929 2.1929 2.1937 2.1937 2.4146 2.4146 2.4273 2.4273 3.0485 3.0485 3.1524 3.1524 3.5614 3.5614 3.5623 3.5623 3.7109 3.7109 3.7231 3.7231 3.8224 3.8224 3.8456 3.8456 4.8583 4.8583 4.8586 4.8586 5.0655 5.0655 5.0784 5.0784 5.3380 5.3380 5.3843 5.3843 5.3875 5.3875 5.3930 5.3930 5.4693 5.4693 5.4758 5.4758 10.3432 10.3432 10.3450 10.3450 10.7857 10.7857 10.7903 10.7903 11.1648 11.1648 11.1874 11.1874 15.0110 15.0110 15.0331 15.0331 15.2990 15.2990 15.3043 15.3043 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 0.5353 ( 6056 PWs) bands (ev): -60.9604 -60.9604 -60.9604 -60.9604 -33.8922 -33.8922 -33.8922 -33.8922 -25.3379 -25.3379 -25.3379 -25.3379 -25.3318 -25.3318 -25.3318 -25.3318 -14.1627 -14.1627 -14.1615 -14.1615 -12.2357 -12.2357 -12.2355 -12.2355 -12.0218 -12.0218 -12.0217 -12.0217 -11.6614 -11.6614 -11.6585 -11.6585 -9.3617 -9.3617 -9.3617 -9.3617 -1.4826 -1.4826 -1.4576 -1.4576 -0.5114 -0.5114 -0.5099 -0.5099 -0.3435 -0.3435 -0.3422 -0.3422 0.6212 0.6212 0.6301 0.6301 1.9675 1.9675 1.9677 1.9677 2.3389 2.3389 2.3407 2.3407 2.4218 2.4218 2.4289 2.4289 2.7234 2.7234 2.7856 2.7856 3.3309 3.3309 3.3312 3.3312 3.7048 3.7048 3.7092 3.7092 4.7728 4.7728 4.7733 4.7733 5.1234 5.1234 5.1381 5.1381 5.2396 5.2396 5.2427 5.2427 5.5428 5.5428 5.5748 5.5748 5.7063 5.7063 5.7064 5.7064 10.4935 10.4935 10.4951 10.4951 11.6929 11.6929 11.7019 11.7019 12.0523 12.0523 12.0692 12.0692 15.4711 15.4711 15.5300 15.5300 15.8399 15.8399 15.8620 15.8621 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 =-0.5000-0.5000-0.8029 ( 6064 PWs) bands (ev): -60.9603 -60.9603 -60.9603 -60.9603 -33.8943 -33.8943 -33.8943 -33.8943 -25.3516 -25.3516 -25.3516 -25.3516 -25.3363 -25.3363 -25.3363 -25.3363 -14.1120 -14.1120 -14.1120 -14.1120 -12.2223 -12.2223 -12.2223 -12.2223 -12.0160 -12.0160 -12.0160 -12.0160 -11.7340 -11.7340 -11.7340 -11.7340 -9.0683 -9.0683 -9.0683 -9.0683 -1.4548 -1.4548 -1.4548 -1.4548 -0.5744 -0.5744 -0.5744 -0.5744 -0.3739 -0.3739 -0.3739 -0.3739 0.5865 0.5865 0.5865 0.5865 1.4354 1.4354 1.4354 1.4354 2.1655 2.1655 2.1655 2.1655 2.2624 2.2624 2.2624 2.2624 2.5893 2.5893 2.5893 2.5893 3.2305 3.2305 3.2305 3.2305 3.7654 3.7654 3.7654 3.7654 4.8292 4.8292 4.8292 4.8292 5.0824 5.0824 5.0824 5.0824 5.3252 5.3252 5.3252 5.3252 5.4840 5.4840 5.4840 5.4840 5.8366 5.8366 5.8366 5.8366 10.5590 10.5590 10.5590 10.5590 12.2038 12.2038 12.2038 12.2038 12.5592 12.5592 12.5592 12.5592 15.6750 15.6750 15.6750 15.6750 16.0130 16.0130 16.0130 16.0130 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 8.8188 ev ! total energy = -634.59192105 Ry Harris-Foulkes estimate = -634.59192105 Ry estimated scf accuracy < 8.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -218.46678454 Ry hartree contribution = 157.75614339 Ry xc contribution = -166.06377532 Ry ewald contribution = -407.81750458 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file TaPO5.save init_run : 2.72s CPU 2.85s WALL ( 1 calls) electrons : 126.82s CPU 128.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.29s CPU 2.34s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 110.71s CPU 112.13s WALL ( 14 calls) sum_band : 14.33s CPU 14.53s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.09s CPU 0.09s WALL ( 15 calls) newd : 1.64s CPU 1.68s WALL ( 15 calls) mix_rho : 0.07s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.30s WALL ( 696 calls) cegterg : 107.10s CPU 108.35s WALL ( 336 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.03s WALL ( 336 calls) addusdens : 1.28s CPU 1.30s WALL ( 14 calls) Called by *egterg: h_psi : 54.29s CPU 55.09s WALL ( 1586 calls) s_psi : 5.82s CPU 5.88s WALL ( 1586 calls) g_psi : 0.14s CPU 0.15s WALL ( 1226 calls) cdiaghg : 34.47s CPU 34.88s WALL ( 1562 calls) cegterg:over : 5.02s CPU 4.99s WALL ( 1226 calls) cegterg:upda : 4.27s CPU 4.23s WALL ( 1226 calls) cegterg:last : 1.46s CPU 1.47s WALL ( 336 calls) cdiaghg:chol : 2.14s CPU 2.14s WALL ( 1562 calls) cdiaghg:inve : 1.60s CPU 1.65s WALL ( 1562 calls) cdiaghg:para : 2.81s CPU 2.89s WALL ( 3124 calls) Called by h_psi: h_psi:vloc : 40.77s CPU 41.52s WALL ( 1586 calls) h_psi:vnl : 13.29s CPU 13.37s WALL ( 1586 calls) add_vuspsi : 6.94s CPU 6.87s WALL ( 1586 calls) General routines calbec : 8.68s CPU 8.86s WALL ( 1922 calls) fft : 0.19s CPU 0.20s WALL ( 449 calls) ffts : 0.02s CPU 0.02s WALL ( 116 calls) fftw : 43.97s CPU 44.97s WALL ( 508824 calls) interpolate : 0.08s CPU 0.08s WALL ( 116 calls) Parallel routines fft_scatter : 17.08s CPU 17.59s WALL ( 509389 calls) PWSCF : 2m14.42s CPU 2m17.69s WALL This run was terminated on: 21: 0:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=