Program PWSCF v.5.4.0 starts on 28Mar2017 at 16: 5:20 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 14 4 2110 918 140 Max 25 15 5 2129 952 149 Sum 1777 1039 301 152649 67461 10385 bravais-lattice index = 14 lattice parameter (alat) = 8.9116 a.u. unit-cell volume = 1548.8339 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 8.911570 celldm(2)= 1.000000 celldm(3)= 2.527037 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.527037 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.395720 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 1.00) P 5.00 30.97380 P( 1.00) 3 Sym. Ops. (no inversion) found (note: 3 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3 (3) there are 6 classes and 3 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 G_4 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6 1.00 -1.00 -1.00 1.00 -1.00 1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 G_4 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 22 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1319068), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1319068), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1319068), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1319068), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1319068), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.4811252 0.1319068), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1319068), wk = 0.0185185 k( 15) = ( -0.1666667 0.0962250 0.1319068), wk = 0.0555556 k( 16) = ( -0.3333333 0.1924501 0.1319068), wk = 0.0555556 k( 17) = ( 0.1666667 -0.2886751 -0.1319068), wk = 0.0555556 k( 18) = ( 0.1666667 -0.4811252 0.0000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.4811252 -0.1319068), wk = 0.0555556 k( 20) = ( -0.3333333 0.3849002 0.1319068), wk = 0.0555556 k( 21) = ( -0.1666667 0.4811252 -0.1319068), wk = 0.0555556 k( 22) = ( 0.3333333 -0.5773503 -0.1319068), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0555556 k( 17) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0555556 k( 18) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 20) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0555556 k( 21) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.0555556 k( 22) = ( 0.3333333 -0.6666667 -0.3333333), wk = 0.0185185 Dense grid: 152649 G-vectors FFT dimensions: ( 54, 54, 135) Smooth grid: 67461 G-vectors FFT dimensions: ( 40, 40, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 260, 134) NL pseudopotentials 0.79 Mb ( 130, 400) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2112) G-vector shells 0.01 Mb ( 1022) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 260, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.64 Mb ( 400, 2, 134) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 111.99825, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 11.4 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 40.0 secs total energy = -531.83745171 Ry Harris-Foulkes estimate = -535.25518959 Ry estimated scf accuracy < 4.83755358 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-03, avg # of iterations = 3.3 total cpu time spent up to now is 64.5 secs total energy = -533.12272128 Ry Harris-Foulkes estimate = -534.77025447 Ry estimated scf accuracy < 3.18214094 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-03, avg # of iterations = 1.1 total cpu time spent up to now is 77.9 secs total energy = -533.24231657 Ry Harris-Foulkes estimate = -533.43304511 Ry estimated scf accuracy < 0.34140448 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 4.0 total cpu time spent up to now is 105.8 secs total energy = -533.80411844 Ry Harris-Foulkes estimate = -533.99677632 Ry estimated scf accuracy < 0.61445193 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 1.0 total cpu time spent up to now is 119.1 secs total energy = -533.70567679 Ry Harris-Foulkes estimate = -533.82036396 Ry estimated scf accuracy < 0.24923663 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-04, avg # of iterations = 3.0 total cpu time spent up to now is 140.2 secs total energy = -533.79887202 Ry Harris-Foulkes estimate = -533.80897752 Ry estimated scf accuracy < 0.01529758 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 6.3 total cpu time spent up to now is 168.3 secs total energy = -533.80458514 Ry Harris-Foulkes estimate = -533.80585415 Ry estimated scf accuracy < 0.00410727 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-06, avg # of iterations = 1.3 total cpu time spent up to now is 181.7 secs total energy = -533.80397356 Ry Harris-Foulkes estimate = -533.80471888 Ry estimated scf accuracy < 0.00164566 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.0 total cpu time spent up to now is 202.8 secs total energy = -533.80462299 Ry Harris-Foulkes estimate = -533.80464139 Ry estimated scf accuracy < 0.00006586 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 221.6 secs total energy = -533.80462881 Ry Harris-Foulkes estimate = -533.80463710 Ry estimated scf accuracy < 0.00002439 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-08, avg # of iterations = 3.0 total cpu time spent up to now is 239.5 secs total energy = -533.80462950 Ry Harris-Foulkes estimate = -533.80463190 Ry estimated scf accuracy < 0.00000473 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 3.7 total cpu time spent up to now is 265.7 secs total energy = -533.80463201 Ry Harris-Foulkes estimate = -533.80463274 Ry estimated scf accuracy < 0.00000277 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-09, avg # of iterations = 1.0 total cpu time spent up to now is 280.0 secs total energy = -533.80463147 Ry Harris-Foulkes estimate = -533.80463207 Ry estimated scf accuracy < 0.00000137 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 3.0 total cpu time spent up to now is 300.1 secs total energy = -533.80463185 Ry Harris-Foulkes estimate = -533.80463187 Ry estimated scf accuracy < 0.00000008 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 3.1 total cpu time spent up to now is 323.2 secs total energy = -533.80463185 Ry Harris-Foulkes estimate = -533.80463188 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 336.8 secs total energy = -533.80463184 Ry Harris-Foulkes estimate = -533.80463185 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 357.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8437 PWs) bands (ev): -18.5210 -18.5210 -18.3271 -18.3271 -17.3923 -17.3923 -16.8287 -16.8287 -15.5137 -15.5137 -15.4270 -15.4270 -15.4240 -15.4240 -15.4190 -15.4190 -15.4159 -15.4159 -14.9645 -14.9645 -13.7635 -13.7635 -13.7569 -13.7569 -13.7557 -13.7557 -13.7492 -13.7492 -8.9675 -8.9675 -7.7757 -7.7757 -7.1517 -7.1517 -5.6854 -5.6854 -4.6654 -4.6654 -4.2333 -4.2333 -4.0305 -4.0305 -4.0191 -4.0191 -3.8964 -3.8964 -3.8857 -3.8857 -1.8823 -1.8823 -1.8767 -1.8767 -1.7637 -1.7637 -1.7621 -1.7621 -1.2543 -1.2543 -0.7339 -0.7339 -0.3569 -0.3569 -0.3533 -0.3533 0.0076 0.0076 0.0166 0.0166 0.7479 0.7479 0.7564 0.7564 0.8523 0.8523 0.9386 0.9386 0.9576 0.9576 1.3193 1.3193 1.7055 1.7055 1.7089 1.7089 1.7238 1.7238 1.7381 1.7381 1.9483 1.9483 2.3197 2.3197 2.4571 2.4571 2.4690 2.4690 2.5503 2.5503 2.5646 2.5646 4.0299 4.0299 4.0445 4.0445 4.2854 4.2854 4.2995 4.2995 4.7869 4.7869 4.7945 4.7945 10.0405 10.0405 10.7310 10.7310 10.9220 10.9220 11.8737 11.8737 12.5285 12.5285 12.6562 12.6562 12.9538 12.9538 13.0646 13.0646 13.0928 13.0928 13.3437 13.3437 13.3480 13.3481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1319 ( 8431 PWs) bands (ev): -18.4818 -18.4818 -18.3873 -18.3873 -17.2592 -17.2591 -16.9859 -16.9858 -15.4278 -15.4262 -15.4249 -15.4233 -15.4197 -15.4181 -15.4167 -15.4152 -15.3530 -15.3530 -15.0847 -15.0847 -13.7649 -13.7617 -13.7588 -13.7571 -13.7555 -13.7539 -13.7510 -13.7477 -8.7692 -8.7691 -8.2554 -8.2553 -6.6318 -6.6318 -5.9948 -5.9947 -4.5128 -4.5126 -4.3108 -4.3107 -4.0498 -4.0382 -3.9872 -3.9758 -3.9447 -3.9336 -3.8725 -3.8620 -1.9479 -1.9418 -1.8801 -1.8760 -1.7537 -1.7509 -1.7032 -1.7022 -1.1517 -1.1516 -0.9000 -0.8999 -0.3006 -0.2957 -0.2628 -0.2583 -0.1180 -0.1110 -0.0886 -0.0813 0.8078 0.8192 0.8221 0.8284 0.8952 0.9140 0.9143 0.9295 1.0271 1.0272 1.2504 1.2505 1.6245 1.6285 1.6304 1.6397 1.8075 1.8137 1.8296 1.8419 2.0152 2.0153 2.2021 2.2023 2.3843 2.3943 2.4497 2.4619 2.5572 2.5715 2.5923 2.6074 4.0253 4.0404 4.1495 4.1615 4.1643 4.1753 4.2926 4.3063 4.7889 4.7889 4.7927 4.7927 10.1843 10.1843 10.5122 10.5122 11.1699 11.1701 11.8130 11.8133 12.1778 12.1785 12.4234 12.4238 12.9316 12.9615 13.1702 13.1717 13.1720 13.1996 13.2879 13.2880 13.5527 13.5786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 8437 PWs) bands (ev): -18.4374 -18.4373 -18.2533 -18.2530 -17.3303 -17.3298 -16.7840 -16.7838 -15.7828 -15.7806 -15.5891 -15.5887 -15.4410 -15.4405 -15.4358 -15.4355 -15.2781 -15.2743 -14.9445 -14.9431 -13.9467 -13.9452 -13.9244 -13.9226 -13.7666 -13.7665 -13.7584 -13.7582 -8.6566 -8.6566 -7.5671 -7.5651 -6.9473 -6.9445 -5.4782 -5.4745 -4.8656 -4.8615 -4.1861 -4.1800 -4.1034 -4.0965 -3.9027 -3.8998 -3.8048 -3.8011 -3.7146 -3.7109 -1.9413 -1.9391 -1.8471 -1.8458 -1.7723 -1.7721 -1.6342 -1.6338 -1.1433 -1.1421 -0.6771 -0.6744 -0.4717 -0.4689 -0.3270 -0.3254 -0.1203 -0.1171 0.0038 0.0048 0.5293 0.5322 0.6403 0.6427 0.7443 0.7453 0.9240 0.9257 1.0376 1.0415 1.3844 1.3867 1.5622 1.5645 1.6341 1.6366 1.7113 1.7123 1.7807 1.7812 2.0716 2.0742 2.1867 2.1916 2.2949 2.2967 2.4063 2.4066 2.4913 2.4922 2.5654 2.5658 3.6739 3.6755 3.9350 3.9371 3.9969 4.0004 4.1833 4.1864 4.5925 4.5952 4.6112 4.6139 10.4376 10.4390 11.0393 11.0419 11.1629 11.1653 12.0887 12.0893 12.4665 12.4698 12.5069 12.5122 12.8850 12.8936 13.0362 13.0449 13.4867 13.4900 13.6222 13.6282 13.6936 13.6972 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1319 ( 8432 PWs) bands (ev): -18.3999 -18.3998 -18.3101 -18.3099 -17.2030 -17.2025 -16.9388 -16.9385 -15.6977 -15.6961 -15.6117 -15.6112 -15.4398 -15.4392 -15.4371 -15.4367 -15.2067 -15.2035 -15.0359 -15.0340 -13.9402 -13.9386 -13.9292 -13.9274 -13.7645 -13.7645 -13.7605 -13.7603 -8.4758 -8.4757 -8.0042 -8.0036 -6.4606 -6.4589 -5.8317 -5.8294 -4.6425 -4.6386 -4.3647 -4.3604 -3.9775 -3.9714 -3.8724 -3.8643 -3.8498 -3.8460 -3.7468 -3.7413 -1.9571 -1.9530 -1.8969 -1.8941 -1.6970 -1.6959 -1.6335 -1.6330 -1.0549 -1.0536 -0.8314 -0.8295 -0.3996 -0.3971 -0.2574 -0.2562 -0.2224 -0.2184 -0.0909 -0.0876 0.5955 0.5966 0.6480 0.6501 0.8031 0.8038 0.8921 0.8940 1.1502 1.1525 1.3415 1.3427 1.5160 1.5207 1.5777 1.5800 1.7588 1.7636 1.8152 1.8176 2.0857 2.0890 2.1529 2.1560 2.3105 2.3162 2.4014 2.4082 2.4714 2.4784 2.5340 2.5380 3.7312 3.7385 3.8842 3.8929 4.0216 4.0277 4.1461 4.1532 4.5959 4.5983 4.6056 4.6081 10.5629 10.5645 10.8505 10.8526 11.3830 11.3856 11.9404 11.9438 12.2664 12.2719 12.4290 12.4364 13.0154 13.0338 13.2759 13.2951 13.3728 13.3878 13.4720 13.4796 13.5283 13.5312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 8429 PWs) bands (ev): -18.2311 -18.2310 -18.0955 -18.0951 -17.1513 -17.1503 -16.7230 -16.7227 -16.1634 -16.1620 -15.9468 -15.9459 -15.4753 -15.4749 -15.4661 -15.4658 -15.1176 -15.1135 -14.8891 -14.8879 -14.3510 -14.3488 -14.2682 -14.2657 -13.7789 -13.7788 -13.7684 -13.7682 -7.9445 -7.9444 -7.1787 -7.1751 -6.5373 -6.5318 -5.4384 -5.4335 -4.9136 -4.9106 -4.1460 -4.1444 -3.9998 -3.9952 -3.6750 -3.6707 -3.6227 -3.6189 -3.4012 -3.3985 -2.0914 -2.0895 -2.0285 -2.0259 -1.6087 -1.6082 -1.3788 -1.3778 -0.9176 -0.9118 -0.7066 -0.7048 -0.5286 -0.5236 -0.4303 -0.4199 -0.0981 -0.0902 -0.0330 -0.0286 0.1334 0.1372 0.3035 0.3068 0.6582 0.6602 0.8134 0.8143 1.0162 1.0238 1.2325 1.2356 1.3892 1.3916 1.5785 1.5857 1.7113 1.7140 1.7867 1.7893 1.9657 1.9702 2.0388 2.0452 2.1989 2.2071 2.3357 2.3366 2.4653 2.4693 2.6088 2.6101 3.0455 3.0463 3.4453 3.4529 3.5740 3.5777 3.6905 3.6940 4.3781 4.3799 4.4861 4.4875 11.3088 11.3117 11.6180 11.6250 11.7666 11.7715 12.2166 12.2229 12.5384 12.5412 12.5849 12.5941 13.0413 13.0454 13.1325 13.1374 13.6363 13.6400 13.9198 13.9268 14.0225 14.0259 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1319 ( 8428 PWs) bands (ev): -18.2022 -18.2020 -18.1353 -18.1351 -17.0553 -17.0545 -16.8490 -16.8486 -16.0865 -16.0858 -15.9853 -15.9847 -15.4726 -15.4725 -15.4681 -15.4679 -15.0612 -15.0578 -14.9474 -14.9454 -14.3283 -14.3259 -14.2874 -14.2849 -13.7763 -13.7762 -13.7710 -13.7709 -7.8113 -7.8109 -7.4673 -7.4660 -6.2098 -6.2063 -5.7320 -5.7286 -4.6725 -4.6700 -4.3510 -4.3484 -3.8463 -3.8428 -3.7101 -3.7041 -3.5925 -3.5913 -3.4677 -3.4668 -2.0893 -2.0869 -2.0537 -2.0512 -1.5337 -1.5320 -1.4214 -1.4196 -0.8449 -0.8387 -0.7174 -0.7121 -0.5809 -0.5731 -0.5053 -0.4961 -0.0488 -0.0427 0.0009 0.0086 0.1283 0.1307 0.2382 0.2414 0.7101 0.7112 0.7899 0.7914 1.0824 1.0884 1.2618 1.2653 1.3715 1.3725 1.5443 1.5488 1.6496 1.6539 1.7614 1.7641 1.9941 2.0000 2.0804 2.0863 2.1933 2.1947 2.2923 2.2941 2.5124 2.5159 2.6010 2.6043 3.1454 3.1485 3.3646 3.3716 3.5779 3.5819 3.6712 3.6763 4.4026 4.4041 4.4573 4.4588 11.3776 11.3809 11.5318 11.5366 11.8790 11.8838 12.1196 12.1251 12.5357 12.5424 12.5745 12.5823 13.0916 13.0950 13.3024 13.3135 13.5257 13.5335 13.7403 13.7478 13.9990 14.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 8434 PWs) bands (ev): -18.0739 -18.0739 -18.0366 -18.0366 -16.8886 -16.8886 -16.8675 -16.8675 -16.3485 -16.3485 -16.1312 -16.1312 -15.4917 -15.4917 -15.4803 -15.4803 -14.9369 -14.9369 -14.8716 -14.8716 -14.6192 -14.6192 -14.4660 -14.4660 -13.7844 -13.7844 -13.7730 -13.7730 -7.3244 -7.3244 -7.2115 -7.2115 -6.3064 -6.3064 -5.6347 -5.6347 -4.8903 -4.8903 -3.9041 -3.9041 -3.7874 -3.7874 -3.6890 -3.6890 -3.5254 -3.5254 -3.2472 -3.2472 -2.1955 -2.1955 -2.1595 -2.1595 -1.5634 -1.5634 -1.2537 -1.2537 -0.9648 -0.9648 -0.7545 -0.7545 -0.4471 -0.4471 -0.3571 -0.3571 -0.2546 -0.2546 -0.0474 -0.0474 0.3205 0.3205 0.3469 0.3469 0.5080 0.5080 0.5703 0.5703 0.7733 0.7733 1.1669 1.1669 1.2660 1.2660 1.4176 1.4176 1.6305 1.6305 1.7894 1.7894 2.0447 2.0447 2.0941 2.0941 2.2239 2.2239 2.4174 2.4174 2.4255 2.4255 2.6698 2.6698 2.6748 2.6748 3.2479 3.2479 3.2874 3.2874 3.3492 3.3492 4.3406 4.3406 4.4717 4.4717 11.8525 11.8525 11.8791 11.8791 12.1117 12.1117 12.3420 12.3420 12.6094 12.6094 12.9190 12.9190 13.0318 13.0318 13.2412 13.2412 13.6323 13.6323 13.9422 13.9422 14.1341 14.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1319 ( 8438 PWs) bands (ev): -18.0648 -18.0648 -18.0462 -18.0461 -16.8849 -16.8848 -16.8747 -16.8745 -16.2959 -16.2957 -16.1881 -16.1879 -15.4885 -15.4883 -15.4829 -15.4827 -14.9170 -14.9166 -14.8850 -14.8847 -14.5811 -14.5809 -14.5042 -14.5040 -13.7816 -13.7816 -13.7759 -13.7758 -7.2969 -7.2963 -7.2404 -7.2399 -6.1899 -6.1895 -5.8846 -5.8843 -4.5940 -4.5930 -4.1628 -4.1611 -3.7041 -3.7013 -3.6860 -3.6834 -3.4585 -3.4564 -3.3188 -3.3173 -2.1969 -2.1961 -2.1836 -2.1825 -1.4763 -1.4744 -1.3243 -1.3228 -0.8917 -0.8901 -0.7839 -0.7823 -0.4720 -0.4711 -0.4326 -0.4320 -0.1771 -0.1758 -0.0698 -0.0679 0.3332 0.3337 0.3444 0.3460 0.5192 0.5204 0.5689 0.5704 0.8172 0.8203 1.0807 1.0831 1.2963 1.2975 1.5123 1.5170 1.5283 1.5290 1.6892 1.6911 2.0930 2.0934 2.0976 2.0987 2.2104 2.2108 2.3411 2.3411 2.5410 2.5445 2.6725 2.6736 2.8456 2.8458 3.1034 3.1078 3.2732 3.2766 3.3500 3.3563 4.3708 4.3713 4.4371 4.4374 11.8510 11.8518 11.8681 11.8687 12.1427 12.1452 12.2627 12.2647 12.8552 12.8560 12.9214 12.9216 12.9920 12.9951 13.2139 13.2209 13.6185 13.6235 13.7313 13.7385 14.1880 14.1911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 8432 PWs) bands (ev): -18.2909 -18.2908 -18.1349 -18.1345 -17.2086 -17.2077 -16.7225 -16.7222 -16.0646 -16.0633 -15.8638 -15.8631 -15.4718 -15.4702 -15.4657 -15.4648 -15.1596 -15.1553 -14.9054 -14.9038 -14.2155 -14.2132 -14.1848 -14.1822 -13.7830 -13.7824 -13.7762 -13.7757 -8.1463 -8.1462 -7.2548 -7.2512 -6.6336 -6.6282 -5.3758 -5.3688 -4.9236 -4.9183 -4.2573 -4.2555 -4.0500 -4.0447 -3.7442 -3.7389 -3.6153 -3.6129 -3.4920 -3.4883 -2.0287 -2.0259 -1.9418 -1.9403 -1.6755 -1.6751 -1.4705 -1.4697 -0.9701 -0.9657 -0.6880 -0.6846 -0.5597 -0.5539 -0.3592 -0.3514 -0.1940 -0.1893 0.0469 0.0514 0.1400 0.1417 0.4121 0.4161 0.7658 0.7669 0.8214 0.8224 1.0182 1.0259 1.3436 1.3468 1.4960 1.4975 1.6031 1.6093 1.6637 1.6701 1.8031 1.8049 1.9482 1.9524 2.1464 2.1534 2.2112 2.2186 2.3458 2.3481 2.4415 2.4445 2.5301 2.5322 3.1593 3.1594 3.5400 3.5450 3.8761 3.8782 4.0441 4.0530 4.2600 4.2636 4.3027 4.3081 11.0631 11.0657 11.4701 11.4751 11.5807 11.5854 12.2422 12.2470 12.4164 12.4184 12.5712 12.5788 13.0523 13.0656 13.1983 13.2129 13.5417 13.5455 13.8591 13.8640 13.9952 13.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1319 ( 8412 PWs) bands (ev): -18.2584 -18.2582 -18.1818 -18.1816 -17.0987 -17.0980 -16.8648 -16.8644 -15.9858 -15.9851 -15.8937 -15.8932 -15.4702 -15.4694 -15.4659 -15.4655 -15.0994 -15.0958 -14.9718 -14.9696 -14.2067 -14.2043 -14.1913 -14.1888 -13.7817 -13.7814 -13.7769 -13.7767 -7.9961 -7.9958 -7.6035 -7.6023 -6.2389 -6.2355 -5.6995 -5.6955 -4.6973 -4.6937 -4.4217 -4.4191 -3.9073 -3.9037 -3.7626 -3.7560 -3.6262 -3.6256 -3.5397 -3.5382 -2.0245 -2.0221 -1.9761 -1.9741 -1.6004 -1.5999 -1.5033 -1.5022 -0.9004 -0.8958 -0.7361 -0.7302 -0.5678 -0.5605 -0.4367 -0.4303 -0.1391 -0.1354 -0.0290 -0.0250 0.2240 0.2264 0.3472 0.3497 0.8022 0.8025 0.8305 0.8318 1.1353 1.1415 1.3379 1.3402 1.4457 1.4468 1.5031 1.5058 1.7172 1.7234 1.7781 1.7823 1.9849 1.9883 2.0780 2.0824 2.2941 2.2993 2.3660 2.3698 2.4256 2.4294 2.4896 2.4922 3.2598 3.2621 3.4511 3.4554 3.9181 3.9222 4.0066 4.0141 4.2668 4.2706 4.2877 4.2926 11.1506 11.1536 11.3493 11.3533 11.7414 11.7461 12.0878 12.0926 12.4320 12.4390 12.5087 12.5171 13.1439 13.1506 13.3003 13.3095 13.5145 13.5262 13.7548 13.7607 13.8805 13.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 8412 PWs) bands (ev): -18.0940 -18.0940 -18.0202 -18.0200 -16.9705 -16.9694 -16.7280 -16.7273 -16.3489 -16.3481 -16.1943 -16.1934 -15.5026 -15.5007 -15.4938 -15.4933 -14.9716 -14.9671 -14.8354 -14.8343 -14.5549 -14.5526 -14.4734 -14.4705 -13.8019 -13.8010 -13.7944 -13.7942 -7.4419 -7.4417 -7.0286 -7.0261 -6.2826 -6.2786 -5.7146 -5.7119 -4.7056 -4.7036 -4.2047 -4.2026 -3.8502 -3.8477 -3.7016 -3.6971 -3.3871 -3.3848 -3.2900 -3.2876 -2.1362 -2.1347 -2.0887 -2.0874 -1.6073 -1.6069 -1.3476 -1.3466 -0.9334 -0.9313 -0.8050 -0.7990 -0.5615 -0.5488 -0.4467 -0.4402 -0.1981 -0.1953 -0.1343 -0.1271 0.3005 0.3060 0.3221 0.3267 0.5649 0.5675 0.6767 0.6792 0.9596 0.9605 1.2735 1.2771 1.4514 1.4527 1.4858 1.4886 1.6192 1.6207 1.6750 1.6788 1.9783 1.9812 2.1002 2.1060 2.2153 2.2162 2.2794 2.2823 2.4702 2.4733 2.6106 2.6152 2.7111 2.7128 3.2829 3.2877 3.4415 3.4460 3.6236 3.6291 4.0381 4.0399 4.1819 4.1829 11.7606 11.7643 11.8482 11.8577 12.0248 12.0326 12.3723 12.3814 12.8391 12.8421 12.9132 12.9210 12.9611 12.9641 13.3557 13.3595 13.6058 13.6153 13.9727 13.9745 14.2530 14.2583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1319 ( 8421 PWs) bands (ev): -18.0771 -18.0770 -18.0404 -18.0402 -16.9165 -16.9156 -16.7983 -16.7979 -16.3004 -16.2997 -16.2263 -16.2254 -15.5001 -15.4990 -15.4945 -15.4941 -14.9376 -14.9341 -14.8699 -14.8681 -14.5333 -14.5308 -14.4930 -14.4903 -13.8007 -13.8001 -13.7951 -13.7947 -7.3597 -7.3593 -7.1617 -7.1603 -6.1295 -6.1263 -5.8607 -5.8580 -4.5601 -4.5586 -4.3184 -4.3177 -3.7887 -3.7864 -3.7129 -3.7090 -3.3938 -3.3908 -3.3337 -3.3313 -2.1373 -2.1349 -2.1064 -2.1040 -1.5254 -1.5248 -1.3994 -1.3986 -0.8687 -0.8662 -0.8032 -0.7981 -0.5749 -0.5639 -0.5163 -0.5094 -0.1919 -0.1874 -0.1591 -0.1532 0.2960 0.3010 0.3159 0.3204 0.6467 0.6489 0.7140 0.7153 0.9938 0.9973 1.2146 1.2168 1.3515 1.3540 1.4294 1.4333 1.6316 1.6367 1.7133 1.7159 2.0193 2.0218 2.0748 2.0768 2.1771 2.1804 2.3179 2.3189 2.4754 2.4776 2.5839 2.5864 2.9012 2.9032 3.1789 3.1800 3.4707 3.4743 3.5726 3.5779 4.0739 4.0756 4.1467 4.1480 11.7835 11.7876 11.8279 11.8341 12.1228 12.1293 12.3137 12.3208 12.8262 12.8336 12.8863 12.8924 13.0321 13.0352 13.2511 13.2531 13.6906 13.6953 13.9026 13.9061 14.2647 14.2685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 8412 PWs) bands (ev): -17.9997 -17.9997 -17.9994 -17.9993 -16.7504 -16.7503 -16.7503 -16.7495 -16.4469 -16.4469 -16.4358 -16.4358 -15.5184 -15.5148 -15.5117 -15.5117 -14.7792 -14.7766 -14.7766 -14.7750 -14.6855 -14.6855 -14.6643 -14.6643 -13.8232 -13.8215 -13.8157 -13.8156 -7.0124 -7.0123 -7.0119 -7.0105 -6.1102 -6.1102 -5.9903 -5.9903 -4.3976 -4.3972 -4.3972 -4.3948 -3.8346 -3.8346 -3.7053 -3.7053 -3.2783 -3.2723 -3.2713 -3.2713 -2.1197 -2.1152 -2.1136 -2.1136 -1.5011 -1.4994 -1.4910 -1.4910 -0.9302 -0.9244 -0.9211 -0.9211 -0.5653 -0.5653 -0.3925 -0.3889 -0.3889 -0.3866 -0.3439 -0.3439 0.3169 0.3169 0.5977 0.6015 0.6050 0.6050 0.6085 0.6085 1.1461 1.1461 1.3824 1.3943 1.3943 1.3945 1.5970 1.6017 1.6026 1.6026 1.6342 1.6342 1.8710 1.8732 1.8732 1.8773 2.2103 2.2103 2.3687 2.3713 2.3713 2.3719 2.5300 2.5300 2.8663 2.8663 3.4435 3.4447 3.4447 3.4545 3.4874 3.4874 3.7132 3.7206 3.7206 3.7223 11.9697 11.9697 11.9737 11.9747 12.0043 12.0043 12.7864 12.7864 12.9072 12.9073 12.9109 12.9139 13.3330 13.3381 13.3381 13.3408 13.9240 13.9351 13.9371 13.9371 14.1151 14.1151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.1319 ( 8421 PWs) bands (ev): -17.9997 -17.9997 -17.9994 -17.9993 -16.7504 -16.7504 -16.7502 -16.7498 -16.4447 -16.4447 -16.4381 -16.4381 -15.5170 -15.5151 -15.5114 -15.5109 -14.7790 -14.7779 -14.7770 -14.7768 -14.6804 -14.6804 -14.6694 -14.6694 -13.8224 -13.8215 -13.8154 -13.8150 -7.0139 -7.0129 -7.0126 -7.0114 -6.0815 -6.0815 -6.0216 -6.0215 -4.3952 -4.3943 -4.3794 -4.3782 -3.8010 -3.8010 -3.7363 -3.7362 -3.3115 -3.3072 -3.2770 -3.2730 -2.1348 -2.1307 -2.0990 -2.0954 -1.4831 -1.4748 -1.4739 -1.4657 -0.9289 -0.9224 -0.8950 -0.8895 -0.5239 -0.5236 -0.4492 -0.4474 -0.4202 -0.4190 -0.4169 -0.4160 0.4176 0.4196 0.5586 0.5605 0.6409 0.6450 0.6689 0.6735 1.2176 1.2177 1.2330 1.2416 1.3166 1.3249 1.4413 1.4415 1.6276 1.6286 1.6428 1.6431 1.8960 1.8963 2.0024 2.0031 2.2962 2.2973 2.3272 2.3302 2.3767 2.3780 2.4585 2.4629 3.0483 3.0499 3.3515 3.3521 3.4417 3.4451 3.4493 3.4543 3.7057 3.7088 3.7246 3.7274 11.9690 11.9720 11.9742 11.9771 12.1690 12.1694 12.5498 12.5504 12.9412 12.9473 12.9503 12.9555 13.2308 13.2315 13.2632 13.2649 13.9734 13.9814 13.9866 13.9948 14.2655 14.2668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.0962 0.1319 ( 8432 PWs) bands (ev): -18.3999 -18.3998 -18.3101 -18.3099 -17.2030 -17.2025 -16.9388 -16.9385 -15.6977 -15.6961 -15.6117 -15.6112 -15.4398 -15.4392 -15.4371 -15.4367 -15.2067 -15.2035 -15.0359 -15.0340 -13.9402 -13.9386 -13.9292 -13.9274 -13.7645 -13.7645 -13.7605 -13.7603 -8.4758 -8.4757 -8.0042 -8.0036 -6.4606 -6.4589 -5.8317 -5.8294 -4.6425 -4.6386 -4.3647 -4.3604 -3.9775 -3.9714 -3.8724 -3.8643 -3.8498 -3.8460 -3.7468 -3.7413 -1.9571 -1.9530 -1.8969 -1.8941 -1.6970 -1.6959 -1.6335 -1.6330 -1.0549 -1.0536 -0.8314 -0.8295 -0.3996 -0.3971 -0.2574 -0.2562 -0.2224 -0.2184 -0.0909 -0.0876 0.5955 0.5966 0.6480 0.6501 0.8031 0.8038 0.8921 0.8940 1.1502 1.1525 1.3415 1.3427 1.5160 1.5207 1.5777 1.5800 1.7588 1.7636 1.8152 1.8176 2.0857 2.0890 2.1529 2.1560 2.3105 2.3162 2.4014 2.4082 2.4714 2.4784 2.5340 2.5380 3.7312 3.7385 3.8842 3.8929 4.0216 4.0277 4.1461 4.1532 4.5959 4.5983 4.6056 4.6081 10.5629 10.5645 10.8505 10.8526 11.3830 11.3856 11.9404 11.9438 12.2664 12.2719 12.4290 12.4364 13.0154 13.0338 13.2759 13.2951 13.3728 13.3879 13.4720 13.4796 13.5284 13.5313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.1925 0.1319 ( 8428 PWs) bands (ev): -18.2022 -18.2020 -18.1353 -18.1351 -17.0553 -17.0545 -16.8490 -16.8486 -16.0865 -16.0858 -15.9853 -15.9847 -15.4726 -15.4725 -15.4681 -15.4679 -15.0612 -15.0578 -14.9474 -14.9454 -14.3283 -14.3259 -14.2874 -14.2849 -13.7763 -13.7762 -13.7710 -13.7709 -7.8113 -7.8109 -7.4673 -7.4659 -6.2098 -6.2063 -5.7320 -5.7286 -4.6725 -4.6700 -4.3510 -4.3484 -3.8463 -3.8428 -3.7101 -3.7041 -3.5925 -3.5913 -3.4677 -3.4668 -2.0893 -2.0869 -2.0537 -2.0512 -1.5337 -1.5320 -1.4214 -1.4196 -0.8449 -0.8387 -0.7174 -0.7121 -0.5809 -0.5731 -0.5053 -0.4961 -0.0488 -0.0427 0.0009 0.0086 0.1283 0.1307 0.2382 0.2414 0.7101 0.7112 0.7899 0.7914 1.0824 1.0884 1.2618 1.2653 1.3715 1.3725 1.5443 1.5488 1.6496 1.6539 1.7614 1.7641 1.9941 2.0000 2.0804 2.0863 2.1933 2.1947 2.2923 2.2941 2.5124 2.5159 2.6010 2.6043 3.1454 3.1485 3.3646 3.3716 3.5779 3.5819 3.6712 3.6763 4.4026 4.4041 4.4573 4.4588 11.3776 11.3809 11.5318 11.5366 11.8790 11.8838 12.1196 12.1251 12.5357 12.5424 12.5745 12.5823 13.0916 13.0950 13.3024 13.3135 13.5257 13.5335 13.7403 13.7478 13.9990 14.0027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2887-0.1319 ( 8412 PWs) bands (ev): -18.2584 -18.2582 -18.1818 -18.1816 -17.0987 -17.0980 -16.8648 -16.8644 -15.9858 -15.9851 -15.8937 -15.8932 -15.4702 -15.4694 -15.4659 -15.4654 -15.0994 -15.0958 -14.9718 -14.9696 -14.2067 -14.2043 -14.1913 -14.1888 -13.7817 -13.7814 -13.7769 -13.7767 -7.9961 -7.9958 -7.6035 -7.6023 -6.2389 -6.2355 -5.6995 -5.6955 -4.6973 -4.6937 -4.4217 -4.4191 -3.9073 -3.9037 -3.7626 -3.7560 -3.6262 -3.6256 -3.5397 -3.5382 -2.0245 -2.0221 -1.9761 -1.9742 -1.6004 -1.5999 -1.5033 -1.5022 -0.9004 -0.8958 -0.7362 -0.7302 -0.5678 -0.5605 -0.4367 -0.4303 -0.1391 -0.1354 -0.0290 -0.0250 0.2240 0.2264 0.3472 0.3497 0.8022 0.8025 0.8305 0.8318 1.1353 1.1415 1.3379 1.3402 1.4457 1.4468 1.5030 1.5058 1.7172 1.7234 1.7781 1.7823 1.9849 1.9883 2.0780 2.0824 2.2941 2.2993 2.3660 2.3698 2.4256 2.4294 2.4896 2.4923 3.2598 3.2621 3.4511 3.4554 3.9181 3.9222 4.0066 4.0141 4.2668 4.2706 4.2877 4.2926 11.1506 11.1536 11.3493 11.3533 11.7414 11.7461 12.0878 12.0926 12.4320 12.4390 12.5087 12.5171 13.1439 13.1506 13.3003 13.3095 13.5145 13.5262 13.7548 13.7607 13.8805 13.8853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.4811 0.0000 ( 8412 PWs) bands (ev): -18.0941 -18.0940 -18.0202 -18.0200 -16.9706 -16.9694 -16.7278 -16.7273 -16.3487 -16.3479 -16.1947 -16.1939 -15.5028 -15.5009 -15.4934 -15.4929 -14.9703 -14.9660 -14.8356 -14.8346 -14.5572 -14.5551 -14.4722 -14.4694 -13.8018 -13.8009 -13.7943 -13.7938 -7.4435 -7.4432 -7.0275 -7.0249 -6.2809 -6.2765 -5.7163 -5.7140 -4.6957 -4.6951 -4.2214 -4.2177 -3.8406 -3.8388 -3.6998 -3.6939 -3.4249 -3.4233 -3.2576 -3.2555 -2.1365 -2.1346 -2.0872 -2.0855 -1.5881 -1.5880 -1.3603 -1.3594 -0.9567 -0.9538 -0.8174 -0.8131 -0.5356 -0.5230 -0.4181 -0.4138 -0.2494 -0.2438 -0.0952 -0.0893 0.2458 0.2497 0.3690 0.3713 0.6230 0.6253 0.6740 0.6769 0.8738 0.8751 1.3016 1.3056 1.3635 1.3666 1.4813 1.4852 1.6715 1.6758 1.7712 1.7735 2.0079 2.0125 2.0251 2.0328 2.1907 2.1995 2.3304 2.3357 2.3566 2.3597 2.5756 2.5793 2.8414 2.8431 3.2784 3.2849 3.4456 3.4507 3.5912 3.5944 4.0259 4.0272 4.1991 4.2007 11.7578 11.7610 11.8625 11.8705 12.0457 12.0537 12.2901 12.2917 12.7246 12.7318 12.9881 12.9911 13.1606 13.1656 13.2542 13.2630 13.7448 13.7456 13.8446 13.8484 14.1495 14.1528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.4811-0.1319 ( 8421 PWs) bands (ev): -18.0771 -18.0770 -18.0404 -18.0402 -16.9166 -16.9157 -16.7982 -16.7980 -16.3002 -16.2998 -16.2265 -16.2258 -15.5001 -15.4990 -15.4943 -15.4940 -14.9368 -14.9334 -14.8698 -14.8682 -14.5347 -14.5323 -14.4926 -14.4900 -13.8005 -13.7999 -13.7948 -13.7944 -7.3608 -7.3604 -7.1616 -7.1602 -6.1277 -6.1244 -5.8604 -5.8579 -4.5544 -4.5526 -4.3232 -4.3200 -3.7958 -3.7936 -3.7228 -3.7182 -3.4027 -3.4008 -3.3115 -3.3099 -2.1337 -2.1312 -2.1040 -2.1018 -1.5188 -1.5169 -1.4083 -1.4066 -0.8910 -0.8877 -0.8114 -0.8068 -0.5627 -0.5528 -0.4990 -0.4947 -0.2086 -0.2019 -0.1347 -0.1280 0.2823 0.2864 0.3449 0.3490 0.6451 0.6477 0.7163 0.7197 0.9526 0.9543 1.1993 1.2009 1.3174 1.3194 1.4337 1.4385 1.6877 1.6939 1.7484 1.7522 2.0083 2.0138 2.0990 2.1044 2.1614 2.1642 2.2444 2.2456 2.4981 2.5026 2.5840 2.5881 2.9397 2.9423 3.1728 3.1771 3.4656 3.4701 3.5550 3.5594 4.0692 4.0707 4.1563 4.1579 11.7830 11.7868 11.8360 11.8419 12.1240 12.1308 12.2753 12.2797 12.7726 12.7803 12.9141 12.9184 13.1007 13.1030 13.2519 13.2605 13.7586 13.7651 13.8301 13.8371 14.2187 14.2213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333 0.3849 0.1319 ( 8421 PWs) bands (ev): -18.0771 -18.0770 -18.0404 -18.0402 -16.9165 -16.9156 -16.7983 -16.7979 -16.3004 -16.2997 -16.2263 -16.2254 -15.5001 -15.4990 -15.4945 -15.4941 -14.9376 -14.9341 -14.8699 -14.8681 -14.5333 -14.5308 -14.4930 -14.4903 -13.8007 -13.8001 -13.7951 -13.7947 -7.3597 -7.3593 -7.1617 -7.1603 -6.1295 -6.1263 -5.8607 -5.8580 -4.5601 -4.5586 -4.3184 -4.3177 -3.7887 -3.7864 -3.7129 -3.7090 -3.3938 -3.3908 -3.3337 -3.3313 -2.1373 -2.1349 -2.1064 -2.1041 -1.5254 -1.5248 -1.3994 -1.3986 -0.8687 -0.8662 -0.8032 -0.7981 -0.5749 -0.5639 -0.5163 -0.5094 -0.1919 -0.1874 -0.1591 -0.1532 0.2960 0.3011 0.3159 0.3204 0.6467 0.6489 0.7140 0.7153 0.9938 0.9973 1.2146 1.2168 1.3515 1.3540 1.4294 1.4333 1.6316 1.6367 1.7133 1.7159 2.0193 2.0218 2.0748 2.0768 2.1771 2.1804 2.3179 2.3189 2.4754 2.4776 2.5839 2.5864 2.9012 2.9032 3.1789 3.1800 3.4707 3.4743 3.5726 3.5779 4.0739 4.0756 4.1467 4.1480 11.7835 11.7876 11.8279 11.8341 12.1228 12.1293 12.3137 12.3208 12.8262 12.8336 12.8863 12.8924 13.0321 13.0352 13.2511 13.2531 13.6906 13.6953 13.9026 13.9061 14.2648 14.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667 0.4811-0.1319 ( 8421 PWs) bands (ev): -18.0771 -18.0770 -18.0404 -18.0402 -16.9166 -16.9157 -16.7982 -16.7980 -16.3002 -16.2998 -16.2265 -16.2258 -15.5001 -15.4990 -15.4943 -15.4940 -14.9368 -14.9334 -14.8698 -14.8682 -14.5347 -14.5323 -14.4926 -14.4900 -13.8005 -13.8000 -13.7948 -13.7944 -7.3608 -7.3604 -7.1616 -7.1601 -6.1277 -6.1244 -5.8603 -5.8579 -4.5544 -4.5526 -4.3232 -4.3200 -3.7958 -3.7936 -3.7228 -3.7182 -3.4027 -3.4008 -3.3115 -3.3099 -2.1337 -2.1312 -2.1040 -2.1018 -1.5188 -1.5169 -1.4083 -1.4066 -0.8910 -0.8877 -0.8114 -0.8068 -0.5627 -0.5528 -0.4990 -0.4948 -0.2086 -0.2019 -0.1347 -0.1280 0.2823 0.2864 0.3449 0.3490 0.6451 0.6477 0.7163 0.7197 0.9526 0.9543 1.1993 1.2009 1.3174 1.3194 1.4337 1.4385 1.6877 1.6939 1.7484 1.7522 2.0083 2.0138 2.0990 2.1044 2.1614 2.1642 2.2444 2.2456 2.4981 2.5026 2.5840 2.5881 2.9397 2.9423 3.1728 3.1771 3.4656 3.4701 3.5550 3.5594 4.0692 4.0707 4.1563 4.1579 11.7830 11.7868 11.8360 11.8419 12.1240 12.1308 12.2753 12.2797 12.7726 12.7803 12.9141 12.9184 13.1007 13.1030 13.2519 13.2605 13.7586 13.7651 13.8301 13.8371 14.2187 14.2212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5774-0.1319 ( 8421 PWs) bands (ev): -17.9997 -17.9997 -17.9994 -17.9993 -16.7504 -16.7504 -16.7502 -16.7498 -16.4447 -16.4447 -16.4381 -16.4381 -15.5170 -15.5151 -15.5114 -15.5109 -14.7790 -14.7779 -14.7770 -14.7768 -14.6804 -14.6804 -14.6694 -14.6693 -13.8224 -13.8214 -13.8155 -13.8150 -7.0139 -7.0129 -7.0126 -7.0114 -6.0815 -6.0815 -6.0216 -6.0215 -4.3952 -4.3943 -4.3794 -4.3782 -3.8010 -3.8010 -3.7363 -3.7362 -3.3116 -3.3072 -3.2770 -3.2730 -2.1348 -2.1307 -2.0991 -2.0954 -1.4831 -1.4748 -1.4739 -1.4658 -0.9289 -0.9224 -0.8950 -0.8895 -0.5239 -0.5236 -0.4492 -0.4474 -0.4202 -0.4190 -0.4169 -0.4160 0.4176 0.4196 0.5586 0.5605 0.6409 0.6450 0.6689 0.6735 1.2176 1.2177 1.2330 1.2416 1.3165 1.3249 1.4413 1.4415 1.6276 1.6286 1.6428 1.6431 1.8960 1.8963 2.0024 2.0031 2.2962 2.2973 2.3272 2.3302 2.3767 2.3780 2.4585 2.4630 3.0483 3.0499 3.3515 3.3521 3.4417 3.4451 3.4493 3.4543 3.7056 3.7088 3.7247 3.7274 11.9690 11.9720 11.9742 11.9771 12.1690 12.1694 12.5498 12.5504 12.9411 12.9473 12.9503 12.9555 13.2308 13.2315 13.2632 13.2649 13.9734 13.9814 13.9866 13.9948 14.2656 14.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.0848 ev ! total energy = -533.80463185 Ry Harris-Foulkes estimate = -533.80463185 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -303.47935654 Ry hartree contribution = 214.50943505 Ry xc contribution = -138.36221457 Ry ewald contribution = -306.47249578 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file SiP2O7.save init_run : 14.14s CPU 7.78s WALL ( 1 calls) electrons : 509.00s CPU 345.85s WALL ( 1 calls) Called by init_run: wfcinit : 12.45s CPU 6.82s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 410.51s CPU 294.62s WALL ( 17 calls) sum_band : 90.16s CPU 46.91s WALL ( 17 calls) v_of_rho : 0.57s CPU 0.30s WALL ( 18 calls) v_h : 0.10s CPU 0.06s WALL ( 18 calls) v_xc : 0.47s CPU 0.24s WALL ( 18 calls) newd : 7.32s CPU 3.78s WALL ( 18 calls) mix_rho : 0.38s CPU 0.20s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.60s CPU 0.36s WALL ( 770 calls) cegterg : 402.31s CPU 290.28s WALL ( 374 calls) Called by sum_band: sum_band:bec : 11.07s CPU 5.59s WALL ( 374 calls) addusdens : 2.15s CPU 1.35s WALL ( 17 calls) Called by *egterg: h_psi : 278.65s CPU 180.61s WALL ( 1476 calls) s_psi : 20.76s CPU 15.10s WALL ( 1476 calls) g_psi : 0.18s CPU 0.14s WALL ( 1080 calls) cdiaghg : 79.58s CPU 72.83s WALL ( 1454 calls) cegterg:over : 10.71s CPU 10.66s WALL ( 1080 calls) cegterg:upda : 8.57s CPU 6.54s WALL ( 1080 calls) cegterg:last : 2.55s CPU 2.56s WALL ( 394 calls) cdiaghg:chol : 3.32s CPU 2.96s WALL ( 1454 calls) cdiaghg:inve : 2.38s CPU 2.25s WALL ( 1454 calls) cdiaghg:para : 5.55s CPU 5.29s WALL ( 2908 calls) Called by h_psi: h_psi:vloc : 238.47s CPU 152.46s WALL ( 1476 calls) h_psi:vnl : 39.86s CPU 27.91s WALL ( 1476 calls) add_vuspsi : 20.45s CPU 14.14s WALL ( 1476 calls) General routines calbec : 29.84s CPU 19.05s WALL ( 1850 calls) fft : 1.53s CPU 0.80s WALL ( 542 calls) ffts : 0.18s CPU 0.10s WALL ( 140 calls) fftw : 295.00s CPU 181.08s WALL ( 680900 calls) interpolate : 0.49s CPU 0.27s WALL ( 140 calls) Parallel routines fft_scatter : 214.46s CPU 137.20s WALL ( 681582 calls) PWSCF : 8m53.48s CPU 6m 7.18s WALL This run was terminated on: 16:11:27 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=