Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:17:22 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 150 86 24 5769 2542 377 Max 151 87 25 5772 2561 381 Sum 5403 3129 879 207735 91791 13615 bravais-lattice index = 14 lattice parameter (alat) = 14.9761 a.u. unit-cell volume = 2109.5720 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 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)= 14.976055 celldm(2)= 1.000000 celldm(3)= 0.700317 celldm(4)= 0.233691 celldm(5)= 0.233691 celldm(6)= 0.353717 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.353717 0.935352 0.000000 ) a(3) = ( 0.163658 0.113079 0.671470 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.378165 -0.180045 ) b(2) = ( 0.000000 1.069116 -0.180045 ) b(3) = ( 0.000000 0.000000 1.489269 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Sr 10.00 87.62000 Sr( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3723172), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7446345), wk = 0.0277778 k( 4) = ( 0.0000000 0.3563720 -0.0600151), wk = 0.0555556 k( 5) = ( 0.0000000 0.3563720 0.3123022), wk = 0.0555556 k( 6) = ( 0.0000000 0.3563720 -0.8046495), wk = 0.0555556 k( 7) = ( 0.0000000 0.3563720 -0.4323323), wk = 0.0555556 k( 8) = ( 0.3333333 -0.1260550 -0.0600151), wk = 0.0555556 k( 9) = ( 0.3333333 -0.1260550 0.3123022), wk = 0.0555556 k( 10) = ( 0.3333333 -0.1260550 -0.8046495), wk = 0.0555556 k( 11) = ( 0.3333333 -0.1260550 -0.4323323), wk = 0.0555556 k( 12) = ( 0.3333333 0.2303170 -0.1200301), wk = 0.0555556 k( 13) = ( 0.3333333 0.2303170 0.2522871), wk = 0.0555556 k( 14) = ( 0.3333333 0.2303170 -0.8646646), wk = 0.0555556 k( 15) = ( 0.3333333 0.2303170 -0.4923473), wk = 0.0555556 k( 16) = ( 0.3333333 -0.4824269 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.4824269 0.3723172), wk = 0.0555556 k( 18) = ( 0.3333333 -0.4824269 -0.7446345), wk = 0.0555556 k( 19) = ( 0.3333333 -0.4824269 -0.3723172), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.3333333 -0.3333333 -0.2500000), wk = 0.0555556 Dense grid: 207735 G-vectors FFT dimensions: ( 90, 90, 64) Smooth grid: 91791 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.54 Mb ( 656, 154) NL pseudopotentials 2.68 Mb ( 328, 536) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.04 Mb ( 5770) G-vector shells 0.04 Mb ( 5472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.17 Mb ( 656, 616) Each subspace H/S matrix 0.36 Mb ( 154, 154) Each matrix 2.52 Mb ( 536, 2, 154) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.96668, renormalised to 128.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 12.2 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 34.9 secs total energy = -633.60957469 Ry Harris-Foulkes estimate = -639.11629884 Ry estimated scf accuracy < 7.57671763 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 3.4 total cpu time spent up to now is 60.4 secs total energy = -635.97181627 Ry Harris-Foulkes estimate = -640.21220236 Ry estimated scf accuracy < 9.15990440 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 1.9 total cpu time spent up to now is 76.8 secs total energy = -636.13199500 Ry Harris-Foulkes estimate = -636.75575323 Ry estimated scf accuracy < 1.32271860 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 5.1 total cpu time spent up to now is 107.6 secs total energy = -637.55728125 Ry Harris-Foulkes estimate = -638.16273906 Ry estimated scf accuracy < 1.47462311 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 1.0 total cpu time spent up to now is 122.7 secs total energy = -637.57951136 Ry Harris-Foulkes estimate = -637.64495336 Ry estimated scf accuracy < 0.31258024 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 4.7 total cpu time spent up to now is 150.1 secs total energy = -637.74336926 Ry Harris-Foulkes estimate = -637.74484714 Ry estimated scf accuracy < 0.00273147 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.13E-06, avg # of iterations = 9.6 total cpu time spent up to now is 195.2 secs total energy = -637.74516278 Ry Harris-Foulkes estimate = -637.74487666 Ry estimated scf accuracy < 0.00093247 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 211.7 secs total energy = -637.74498578 Ry Harris-Foulkes estimate = -637.74521073 Ry estimated scf accuracy < 0.00165460 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 227.0 secs total energy = -637.74464311 Ry Harris-Foulkes estimate = -637.74500198 Ry estimated scf accuracy < 0.00124703 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-07, avg # of iterations = 1.0 total cpu time spent up to now is 242.5 secs total energy = -637.74456663 Ry Harris-Foulkes estimate = -637.74467536 Ry estimated scf accuracy < 0.00052076 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-07, avg # of iterations = 2.4 total cpu time spent up to now is 261.4 secs total energy = -637.74463851 Ry Harris-Foulkes estimate = -637.74462735 Ry estimated scf accuracy < 0.00010686 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 2.1 total cpu time spent up to now is 278.1 secs total energy = -637.74455689 Ry Harris-Foulkes estimate = -637.74464299 Ry estimated scf accuracy < 0.00012651 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 3.0 total cpu time spent up to now is 303.4 secs total energy = -637.74460183 Ry Harris-Foulkes estimate = -637.74463860 Ry estimated scf accuracy < 0.00009207 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-08, avg # of iterations = 1.0 total cpu time spent up to now is 318.4 secs total energy = -637.74459380 Ry Harris-Foulkes estimate = -637.74460678 Ry estimated scf accuracy < 0.00002202 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 3.1 total cpu time spent up to now is 343.6 secs total energy = -637.74460919 Ry Harris-Foulkes estimate = -637.74461915 Ry estimated scf accuracy < 0.00002320 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 359.1 secs total energy = -637.74460919 Ry Harris-Foulkes estimate = -637.74461071 Ry estimated scf accuracy < 0.00000443 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-09, avg # of iterations = 3.1 total cpu time spent up to now is 382.6 secs total energy = -637.74461332 Ry Harris-Foulkes estimate = -637.74461316 Ry estimated scf accuracy < 0.00000146 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 398.1 secs total energy = -637.74461265 Ry Harris-Foulkes estimate = -637.74461333 Ry estimated scf accuracy < 0.00000185 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 413.5 secs total energy = -637.74461246 Ry Harris-Foulkes estimate = -637.74461273 Ry estimated scf accuracy < 0.00000054 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 4.0 total cpu time spent up to now is 445.8 secs total energy = -637.74461256 Ry Harris-Foulkes estimate = -637.74461473 Ry estimated scf accuracy < 0.00000699 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 3.0 total cpu time spent up to now is 470.9 secs total energy = -637.74461270 Ry Harris-Foulkes estimate = -637.74461305 Ry estimated scf accuracy < 0.00000102 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 1.0 total cpu time spent up to now is 486.7 secs total energy = -637.74461262 Ry Harris-Foulkes estimate = -637.74461274 Ry estimated scf accuracy < 0.00000033 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 3.0 total cpu time spent up to now is 509.5 secs total energy = -637.74461278 Ry Harris-Foulkes estimate = -637.74461277 Ry estimated scf accuracy < 0.00000001 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 3.3 total cpu time spent up to now is 529.2 secs total energy = -637.74461278 Ry Harris-Foulkes estimate = -637.74461278 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 544.9 secs total energy = -637.74461277 Ry Harris-Foulkes estimate = -637.74461278 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 1.6 total cpu time spent up to now is 560.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11469 PWs) bands (ev): -27.4726 -27.4726 -27.4663 -27.4663 -13.7357 -13.7357 -13.5060 -13.5060 -12.9644 -12.9644 -12.9491 -12.9491 -12.5808 -12.5808 -12.5459 -12.5459 -12.1757 -12.1757 -12.0769 -12.0769 -12.0278 -12.0278 -11.9660 -11.9660 -11.8785 -11.8785 -11.7367 -11.7367 -11.7214 -11.7214 -11.6623 -11.6623 -10.0952 -10.0952 -10.0673 -10.0673 -9.0735 -9.0735 -9.0596 -9.0596 -9.0053 -9.0053 -8.9141 -8.9141 -1.2126 -1.2126 -1.1157 -1.1157 -0.9139 -0.9139 -0.6195 -0.6195 -0.5968 -0.5968 -0.5914 -0.5914 0.0747 0.0747 0.5466 0.5466 0.6317 0.6317 0.6721 0.6721 0.8385 0.8385 0.9471 0.9471 1.0381 1.0381 1.2537 1.2537 1.2763 1.2763 1.7103 1.7103 1.9182 1.9182 1.9985 1.9985 2.0931 2.0931 2.1025 2.1025 2.2204 2.2204 2.2658 2.2658 2.4819 2.4819 2.5285 2.5285 2.7426 2.7426 2.8108 2.8108 2.9843 2.9843 3.0352 3.0352 3.1632 3.1632 3.2247 3.2247 3.2289 3.2289 3.2341 3.2341 3.4255 3.4255 3.4304 3.4304 3.5758 3.5758 3.6115 3.6115 3.6212 3.6212 3.7550 3.7550 3.7638 3.7638 3.9057 3.9057 4.0459 4.0459 4.9136 4.9136 8.7106 8.7106 11.2548 11.2548 11.5850 11.5850 11.6562 11.6562 11.7231 11.7231 12.0428 12.0428 12.3026 12.3026 12.3870 12.3870 12.5099 12.5099 12.8467 12.8467 12.9061 12.9061 12.9403 12.9403 13.1109 13.1110 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3723 ( 11485 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.6431 -13.6431 -13.4339 -13.4339 -13.1000 -13.1000 -13.0387 -13.0387 -12.5045 -12.5045 -12.4650 -12.4650 -12.2770 -12.2770 -12.0923 -12.0923 -12.0733 -12.0733 -11.9265 -11.9265 -11.8383 -11.8383 -11.7916 -11.7916 -11.7255 -11.7255 -11.6723 -11.6723 -10.0957 -10.0957 -10.0614 -10.0614 -9.0840 -9.0840 -9.0420 -9.0420 -9.0001 -9.0001 -8.9258 -8.9258 -1.2042 -1.2042 -0.9174 -0.9174 -0.8303 -0.8303 -0.5167 -0.5167 -0.4695 -0.4695 -0.3699 -0.3699 0.2774 0.2774 0.3013 0.3013 0.5295 0.5295 0.5464 0.5464 0.6400 0.6400 0.8348 0.8348 1.2940 1.2940 1.3526 1.3526 1.3846 1.3846 1.5696 1.5696 1.8051 1.8051 1.9126 1.9126 1.9600 1.9600 2.0880 2.0880 2.2910 2.2910 2.3372 2.3372 2.4794 2.4794 2.6053 2.6053 2.6890 2.6890 2.7323 2.7323 2.9639 2.9639 2.9709 2.9709 3.0978 3.0978 3.1522 3.1522 3.2443 3.2443 3.2755 3.2755 3.3557 3.3557 3.4715 3.4715 3.5860 3.5860 3.6230 3.6230 3.7251 3.7251 3.7448 3.7448 3.7810 3.7810 3.8476 3.8476 3.9652 3.9652 4.4768 4.4768 9.3983 9.3983 11.3825 11.3825 11.5632 11.5632 11.6595 11.6595 11.7033 11.7033 11.8531 11.8531 12.2313 12.2313 12.2649 12.2649 12.5588 12.5588 12.6361 12.6361 12.9089 12.9089 13.0636 13.0636 13.1530 13.1530 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7446 ( 11500 PWs) bands (ev): -27.4692 -27.4692 -27.4692 -27.4692 -13.3935 -13.3935 -13.3935 -13.3935 -13.2468 -13.2468 -13.2468 -13.2468 -12.3740 -12.3740 -12.3740 -12.3740 -12.2598 -12.2598 -12.2598 -12.2598 -12.0391 -12.0391 -12.0391 -12.0391 -11.7909 -11.7909 -11.7909 -11.7909 -11.7146 -11.7146 -11.7146 -11.7146 -10.0760 -10.0760 -10.0760 -10.0760 -9.0639 -9.0639 -9.0639 -9.0639 -8.9606 -8.9606 -8.9606 -8.9606 -1.0232 -1.0232 -1.0232 -1.0232 -0.4361 -0.4361 -0.4361 -0.4361 -0.1973 -0.1973 -0.1973 -0.1973 0.0705 0.0705 0.0705 0.0705 0.4217 0.4217 0.4217 0.4217 0.8893 0.8893 0.8893 0.8893 1.2393 1.2393 1.2393 1.2393 1.5253 1.5253 1.5253 1.5253 1.6630 1.6630 1.6630 1.6630 2.1458 2.1458 2.1458 2.1458 2.2083 2.2083 2.2083 2.2083 2.4994 2.4994 2.4994 2.4994 2.7259 2.7259 2.7259 2.7259 3.0221 3.0221 3.0221 3.0221 3.0511 3.0511 3.0511 3.0511 3.2481 3.2481 3.2481 3.2481 3.4758 3.4758 3.4758 3.4758 3.5523 3.5523 3.5523 3.5523 3.7594 3.7594 3.7594 3.7594 3.8568 3.8568 3.8568 3.8568 3.9225 3.9225 3.9225 3.9225 10.6967 10.6967 10.6967 10.6967 11.6347 11.6347 11.6347 11.6347 11.8151 11.8151 11.8151 11.8151 12.1476 12.1476 12.1476 12.1476 12.3821 12.3821 12.3821 12.3821 12.9576 12.9576 12.9576 12.9576 13.2876 13.2876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3564-0.0600 ( 11480 PWs) bands (ev): -27.4725 -27.4725 -27.4663 -27.4663 -13.7081 -13.7081 -13.5530 -13.5530 -12.9596 -12.9596 -12.9520 -12.9520 -12.5786 -12.5786 -12.5328 -12.5328 -12.1370 -12.1370 -12.1025 -12.1025 -11.9780 -11.9780 -11.9435 -11.9435 -11.9025 -11.9025 -11.8001 -11.8001 -11.7202 -11.7202 -11.6592 -11.6592 -10.1087 -10.1087 -10.0548 -10.0548 -9.0699 -9.0699 -9.0641 -9.0641 -9.0084 -9.0084 -8.9094 -8.9094 -1.2048 -1.2048 -1.1214 -1.1214 -1.0345 -1.0345 -0.8138 -0.8138 -0.5908 -0.5908 -0.3507 -0.3507 0.1449 0.1449 0.4677 0.4677 0.6806 0.6806 0.7707 0.7707 0.8490 0.8490 1.0545 1.0545 1.1430 1.1430 1.2157 1.2157 1.2554 1.2554 1.6620 1.6620 1.7437 1.7437 1.8818 1.8818 2.0451 2.0451 2.2572 2.2572 2.2898 2.2898 2.3642 2.3642 2.4224 2.4224 2.6141 2.6141 2.7973 2.7973 2.8668 2.8668 2.9280 2.9280 3.0052 3.0052 3.0531 3.0531 3.1104 3.1104 3.1423 3.1423 3.2727 3.2727 3.3351 3.3351 3.5028 3.5028 3.5738 3.5738 3.6210 3.6210 3.6837 3.6837 3.7342 3.7342 3.7726 3.7726 3.8723 3.8723 3.9898 3.9898 4.8991 4.8991 9.3551 9.3551 10.6150 10.6150 11.7152 11.7152 11.8265 11.8265 11.8791 11.8791 11.9380 11.9380 12.1090 12.1090 12.2005 12.2005 12.2821 12.2821 12.6134 12.6134 12.8262 12.8262 12.9837 12.9837 13.0183 13.0183 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3564 0.3123 ( 11491 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.6238 -13.6238 -13.4634 -13.4634 -13.0772 -13.0772 -13.0600 -13.0600 -12.5274 -12.5274 -12.4672 -12.4672 -12.2535 -12.2535 -12.0916 -12.0916 -11.9786 -11.9786 -11.9352 -11.9352 -11.8534 -11.8534 -11.8053 -11.8053 -11.7596 -11.7596 -11.6885 -11.6885 -10.1023 -10.1023 -10.0536 -10.0536 -9.0826 -9.0826 -9.0429 -9.0429 -9.0019 -9.0019 -8.9214 -8.9214 -1.1548 -1.1548 -0.9774 -0.9774 -0.7297 -0.7297 -0.7199 -0.7199 -0.4922 -0.4922 -0.2919 -0.2919 0.1877 0.1877 0.4007 0.4007 0.4347 0.4347 0.5991 0.5991 0.7394 0.7394 0.8181 0.8181 1.3174 1.3174 1.3989 1.3989 1.4964 1.4964 1.6069 1.6069 1.6807 1.6807 1.8849 1.8849 1.9983 1.9983 2.1039 2.1039 2.2947 2.2947 2.3227 2.3227 2.4769 2.4769 2.5962 2.5962 2.6628 2.6628 2.7653 2.7653 2.8624 2.8624 2.9741 2.9741 3.0376 3.0376 3.1163 3.1163 3.1826 3.1826 3.2541 3.2541 3.3437 3.3437 3.4770 3.4770 3.6298 3.6298 3.6701 3.6701 3.7204 3.7204 3.7429 3.7429 3.8320 3.8320 3.8644 3.8644 3.9510 3.9510 4.5107 4.5107 9.7488 9.7488 11.0269 11.0269 11.6273 11.6273 11.7261 11.7261 11.8611 11.8611 11.9037 11.9037 12.0276 12.0276 12.2718 12.2718 12.3415 12.3415 12.4302 12.4302 12.7571 12.7571 12.9136 12.9136 13.1275 13.1275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3564-0.8046 ( 11459 PWs) bands (ev): -27.4692 -27.4692 -27.4692 -27.4692 -13.4036 -13.4036 -13.3486 -13.3486 -13.2877 -13.2877 -13.2461 -13.2461 -12.4613 -12.4613 -12.3610 -12.3610 -12.2316 -12.2316 -12.2185 -12.2185 -11.9873 -11.9873 -11.9757 -11.9757 -11.8275 -11.8275 -11.8163 -11.8163 -11.7415 -11.7415 -11.7350 -11.7350 -10.0761 -10.0761 -10.0735 -10.0735 -9.0670 -9.0670 -9.0604 -9.0604 -8.9619 -8.9619 -8.9561 -8.9561 -1.0645 -1.0645 -0.8488 -0.8488 -0.7253 -0.7253 -0.4735 -0.4735 -0.1073 -0.1073 -0.0720 -0.0720 -0.0184 -0.0184 0.1002 0.1002 0.4357 0.4357 0.5048 0.5048 0.7369 0.7369 0.8905 0.8905 1.2243 1.2243 1.3677 1.3677 1.5040 1.5040 1.6274 1.6274 1.6451 1.6451 1.7591 1.7591 1.9732 1.9732 2.0929 2.0929 2.2921 2.2921 2.3170 2.3170 2.3876 2.3876 2.5416 2.5416 2.7376 2.7376 2.7902 2.7902 2.8745 2.8745 2.9004 2.9004 3.0038 3.0038 3.0596 3.0596 3.1764 3.1764 3.2998 3.2998 3.3309 3.3309 3.4640 3.4640 3.6253 3.6253 3.6760 3.6760 3.7161 3.7161 3.7892 3.7892 3.8606 3.8606 3.9265 3.9265 3.9396 3.9396 3.9911 3.9911 10.8564 10.8564 11.0531 11.0531 11.3195 11.3195 11.6007 11.6007 11.7090 11.7090 11.9188 11.9188 12.0706 12.0706 12.2660 12.2660 12.3301 12.3301 12.5732 12.5732 12.7086 12.7086 12.9757 12.9757 12.9918 12.9918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3564-0.4323 ( 11485 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.6076 -13.6076 -13.4872 -13.4872 -13.1010 -13.1010 -13.0411 -13.0411 -12.4967 -12.4967 -12.4768 -12.4768 -12.2362 -12.2362 -12.0988 -12.0988 -11.9976 -11.9976 -11.9125 -11.9125 -11.8604 -11.8604 -11.8144 -11.8144 -11.7637 -11.7637 -11.6906 -11.6906 -10.1015 -10.1015 -10.0543 -10.0543 -9.0828 -9.0828 -9.0429 -9.0429 -9.0018 -9.0018 -8.9222 -8.9222 -1.1308 -1.1308 -1.0529 -1.0529 -0.9178 -0.9178 -0.6061 -0.6061 -0.4555 -0.4555 -0.2635 -0.2635 0.3372 0.3372 0.3896 0.3896 0.4715 0.4715 0.6715 0.6715 0.7291 0.7291 0.8752 0.8752 1.2448 1.2448 1.3103 1.3103 1.3915 1.3915 1.6029 1.6029 1.6851 1.6851 1.8222 1.8222 2.0937 2.0937 2.1713 2.1713 2.2831 2.2831 2.3360 2.3360 2.4353 2.4353 2.6036 2.6036 2.6526 2.6526 2.7099 2.7099 2.9515 2.9515 3.0125 3.0125 3.0509 3.0509 3.1119 3.1119 3.1881 3.1881 3.2395 3.2395 3.3276 3.3276 3.4428 3.4428 3.5317 3.5317 3.6716 3.6716 3.7349 3.7349 3.7643 3.7643 3.8194 3.8194 3.8554 3.8554 3.9467 3.9467 4.5065 4.5065 10.0313 10.0313 10.7283 10.7283 11.6044 11.6044 11.8103 11.8103 11.8977 11.8977 11.9962 11.9962 12.0202 12.0202 12.2239 12.2239 12.4874 12.4874 12.5809 12.5809 12.6791 12.6791 12.8164 12.8164 12.9592 12.9592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1261-0.0600 ( 11480 PWs) bands (ev): -27.4725 -27.4725 -27.4663 -27.4663 -13.7081 -13.7081 -13.5530 -13.5530 -12.9596 -12.9596 -12.9520 -12.9520 -12.5786 -12.5786 -12.5328 -12.5328 -12.1370 -12.1370 -12.1025 -12.1025 -11.9780 -11.9780 -11.9435 -11.9435 -11.9025 -11.9025 -11.8001 -11.8001 -11.7202 -11.7202 -11.6592 -11.6592 -10.1087 -10.1087 -10.0548 -10.0548 -9.0699 -9.0699 -9.0641 -9.0641 -9.0084 -9.0084 -8.9094 -8.9094 -1.2048 -1.2048 -1.1214 -1.1214 -1.0345 -1.0345 -0.8138 -0.8138 -0.5908 -0.5908 -0.3507 -0.3507 0.1449 0.1449 0.4677 0.4677 0.6806 0.6806 0.7707 0.7707 0.8490 0.8490 1.0545 1.0545 1.1430 1.1430 1.2157 1.2157 1.2554 1.2554 1.6620 1.6620 1.7437 1.7437 1.8818 1.8818 2.0451 2.0451 2.2572 2.2572 2.2898 2.2898 2.3642 2.3642 2.4224 2.4224 2.6141 2.6141 2.7973 2.7973 2.8668 2.8668 2.9280 2.9280 3.0052 3.0052 3.0531 3.0531 3.1104 3.1104 3.1423 3.1423 3.2727 3.2727 3.3351 3.3351 3.5028 3.5028 3.5738 3.5738 3.6210 3.6210 3.6837 3.6837 3.7342 3.7342 3.7726 3.7726 3.8723 3.8723 3.9898 3.9898 4.8991 4.8991 9.3551 9.3551 10.6150 10.6150 11.7152 11.7152 11.8265 11.8265 11.8791 11.8791 11.9380 11.9380 12.1090 12.1090 12.2005 12.2005 12.2821 12.2821 12.6134 12.6134 12.8262 12.8262 12.9837 12.9837 13.0183 13.0184 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1261 0.3123 ( 11491 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.6238 -13.6238 -13.4634 -13.4634 -13.0772 -13.0772 -13.0600 -13.0600 -12.5274 -12.5274 -12.4672 -12.4672 -12.2535 -12.2535 -12.0916 -12.0916 -11.9786 -11.9786 -11.9352 -11.9352 -11.8534 -11.8534 -11.8053 -11.8053 -11.7596 -11.7596 -11.6885 -11.6885 -10.1023 -10.1023 -10.0536 -10.0536 -9.0826 -9.0826 -9.0429 -9.0429 -9.0019 -9.0019 -8.9214 -8.9214 -1.1548 -1.1548 -0.9774 -0.9774 -0.7297 -0.7297 -0.7199 -0.7199 -0.4922 -0.4922 -0.2919 -0.2919 0.1877 0.1877 0.4007 0.4007 0.4347 0.4347 0.5991 0.5991 0.7394 0.7394 0.8181 0.8181 1.3174 1.3174 1.3989 1.3989 1.4964 1.4964 1.6069 1.6069 1.6807 1.6807 1.8849 1.8849 1.9983 1.9983 2.1039 2.1039 2.2947 2.2947 2.3227 2.3227 2.4769 2.4769 2.5962 2.5962 2.6628 2.6628 2.7653 2.7653 2.8624 2.8624 2.9741 2.9741 3.0376 3.0376 3.1163 3.1163 3.1826 3.1826 3.2541 3.2541 3.3437 3.3437 3.4770 3.4770 3.6298 3.6298 3.6701 3.6701 3.7204 3.7204 3.7429 3.7429 3.8320 3.8320 3.8644 3.8644 3.9510 3.9510 4.5107 4.5107 9.7488 9.7488 11.0269 11.0269 11.6273 11.6273 11.7261 11.7261 11.8611 11.8611 11.9037 11.9037 12.0276 12.0276 12.2718 12.2718 12.3415 12.3415 12.4302 12.4302 12.7571 12.7571 12.9136 12.9136 13.1275 13.1275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1261-0.8046 ( 11459 PWs) bands (ev): -27.4692 -27.4692 -27.4692 -27.4692 -13.4036 -13.4036 -13.3486 -13.3486 -13.2877 -13.2877 -13.2461 -13.2461 -12.4613 -12.4613 -12.3610 -12.3610 -12.2316 -12.2316 -12.2185 -12.2185 -11.9873 -11.9873 -11.9757 -11.9757 -11.8275 -11.8275 -11.8163 -11.8163 -11.7415 -11.7415 -11.7350 -11.7350 -10.0761 -10.0761 -10.0735 -10.0735 -9.0670 -9.0670 -9.0604 -9.0604 -8.9619 -8.9619 -8.9561 -8.9561 -1.0645 -1.0645 -0.8488 -0.8488 -0.7253 -0.7253 -0.4735 -0.4735 -0.1073 -0.1073 -0.0720 -0.0720 -0.0184 -0.0184 0.1002 0.1002 0.4357 0.4357 0.5048 0.5048 0.7369 0.7369 0.8905 0.8905 1.2243 1.2243 1.3677 1.3677 1.5040 1.5040 1.6274 1.6274 1.6451 1.6451 1.7591 1.7591 1.9732 1.9732 2.0929 2.0929 2.2921 2.2921 2.3170 2.3170 2.3876 2.3876 2.5416 2.5416 2.7376 2.7376 2.7902 2.7902 2.8745 2.8745 2.9004 2.9004 3.0038 3.0038 3.0596 3.0596 3.1764 3.1764 3.2998 3.2998 3.3309 3.3309 3.4640 3.4640 3.6253 3.6253 3.6760 3.6760 3.7161 3.7161 3.7892 3.7892 3.8606 3.8606 3.9265 3.9265 3.9396 3.9396 3.9911 3.9911 10.8564 10.8564 11.0531 11.0531 11.3195 11.3195 11.6007 11.6007 11.7090 11.7090 11.9188 11.9188 12.0706 12.0706 12.2660 12.2660 12.3301 12.3301 12.5732 12.5732 12.7086 12.7086 12.9757 12.9757 12.9918 12.9918 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1261-0.4323 ( 11485 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.6076 -13.6076 -13.4872 -13.4872 -13.1010 -13.1010 -13.0411 -13.0411 -12.4967 -12.4967 -12.4768 -12.4768 -12.2362 -12.2362 -12.0988 -12.0988 -11.9976 -11.9976 -11.9125 -11.9125 -11.8604 -11.8604 -11.8144 -11.8144 -11.7637 -11.7637 -11.6906 -11.6906 -10.1015 -10.1015 -10.0543 -10.0543 -9.0828 -9.0828 -9.0429 -9.0429 -9.0018 -9.0018 -8.9222 -8.9222 -1.1308 -1.1308 -1.0529 -1.0529 -0.9178 -0.9178 -0.6061 -0.6061 -0.4555 -0.4555 -0.2635 -0.2635 0.3372 0.3372 0.3896 0.3896 0.4715 0.4715 0.6715 0.6715 0.7291 0.7291 0.8752 0.8752 1.2448 1.2448 1.3103 1.3103 1.3915 1.3915 1.6029 1.6029 1.6851 1.6851 1.8222 1.8222 2.0937 2.0937 2.1713 2.1713 2.2831 2.2831 2.3360 2.3360 2.4353 2.4353 2.6036 2.6036 2.6526 2.6526 2.7099 2.7099 2.9515 2.9515 3.0125 3.0125 3.0509 3.0509 3.1119 3.1119 3.1881 3.1881 3.2395 3.2395 3.3276 3.3276 3.4428 3.4428 3.5317 3.5317 3.6716 3.6716 3.7349 3.7349 3.7643 3.7643 3.8194 3.8194 3.8554 3.8554 3.9467 3.9467 4.5065 4.5065 10.0313 10.0313 10.7283 10.7283 11.6044 11.6044 11.8103 11.8103 11.8977 11.8977 11.9962 11.9962 12.0202 12.0202 12.2239 12.2239 12.4874 12.4874 12.5809 12.5809 12.6791 12.6791 12.8164 12.8164 12.9592 12.9592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2303-0.1200 ( 11508 PWs) bands (ev): -27.4726 -27.4726 -27.4663 -27.4663 -13.6924 -13.6924 -13.5811 -13.5811 -12.9640 -12.9640 -12.9531 -12.9531 -12.5755 -12.5755 -12.4539 -12.4539 -12.1800 -12.1800 -12.1124 -12.1124 -12.0437 -12.0437 -11.9433 -11.9433 -11.8976 -11.8976 -11.7394 -11.7394 -11.7272 -11.7272 -11.6622 -11.6622 -10.0970 -10.0970 -10.0644 -10.0644 -9.0719 -9.0719 -9.0615 -9.0615 -9.0065 -9.0065 -8.9155 -8.9155 -1.2460 -1.2460 -1.2175 -1.2175 -1.1160 -1.1160 -0.7320 -0.7320 -0.6379 -0.6379 -0.1584 -0.1584 0.3039 0.3039 0.5714 0.5714 0.6648 0.6648 0.7942 0.7942 0.8200 0.8200 1.0416 1.0416 1.1172 1.1172 1.2023 1.2023 1.3280 1.3280 1.6024 1.6024 1.6477 1.6477 1.6791 1.6791 2.0318 2.0318 2.1976 2.1976 2.2067 2.2067 2.4916 2.4916 2.5934 2.5934 2.5989 2.5989 2.6833 2.6833 2.9021 2.9021 2.9138 2.9138 3.0163 3.0163 3.0834 3.0834 3.1024 3.1024 3.1237 3.1237 3.1735 3.1735 3.4197 3.4197 3.4608 3.4608 3.5342 3.5342 3.6614 3.6614 3.6691 3.6691 3.7092 3.7092 3.8290 3.8290 3.8625 3.8625 4.0545 4.0545 4.8936 4.8936 9.5804 9.5804 11.2292 11.2292 11.2495 11.2495 11.3910 11.3910 11.7804 11.7804 11.8566 11.8566 12.0295 12.0295 12.3236 12.3236 12.3887 12.3887 12.4488 12.4488 12.7118 12.7118 13.0290 13.0290 13.1612 13.1614 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2303 0.2523 ( 11485 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.6180 -13.6180 -13.4704 -13.4704 -13.0839 -13.0839 -13.0562 -13.0562 -12.5398 -12.5398 -12.4083 -12.4083 -12.2892 -12.2892 -12.0827 -12.0827 -12.0349 -12.0349 -11.9528 -11.9528 -11.8474 -11.8474 -11.7768 -11.7768 -11.7302 -11.7302 -11.6915 -11.6915 -10.0964 -10.0964 -10.0592 -10.0592 -9.0831 -9.0831 -9.0425 -9.0425 -9.0002 -9.0002 -8.9255 -8.9255 -1.1954 -1.1954 -1.0539 -1.0539 -0.7916 -0.7916 -0.4963 -0.4963 -0.4065 -0.4065 -0.2692 -0.2692 0.1586 0.1586 0.2353 0.2353 0.5952 0.5952 0.6352 0.6352 0.6414 0.6414 0.8235 0.8235 1.2839 1.2839 1.2987 1.2987 1.5358 1.5358 1.5581 1.5581 1.6836 1.6836 1.7347 1.7347 1.9341 1.9341 2.1354 2.1354 2.2119 2.2119 2.4729 2.4729 2.5493 2.5493 2.6199 2.6199 2.7487 2.7487 2.8156 2.8156 2.8294 2.8294 2.8805 2.8805 3.0496 3.0496 3.1848 3.1848 3.3138 3.3138 3.3336 3.3336 3.3876 3.3876 3.4124 3.4124 3.4836 3.4836 3.6304 3.6304 3.7154 3.7154 3.7174 3.7174 3.7957 3.7957 3.8885 3.8885 3.9926 3.9926 4.5411 4.5411 9.7802 9.7802 11.3602 11.3602 11.5470 11.5470 11.7030 11.7030 11.8196 11.8196 11.8900 11.8900 11.9262 11.9262 12.0853 12.0853 12.1968 12.1968 12.6081 12.6081 12.6864 12.6864 12.8661 12.8661 12.9958 12.9958 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2303-0.8647 ( 11494 PWs) bands (ev): -27.4692 -27.4692 -27.4692 -27.4692 -13.3943 -13.3943 -13.3209 -13.3209 -13.3185 -13.3185 -13.2495 -13.2495 -12.4630 -12.4630 -12.4000 -12.4000 -12.2114 -12.2114 -12.1601 -12.1601 -12.0494 -12.0494 -12.0303 -12.0303 -11.7815 -11.7815 -11.7776 -11.7776 -11.7448 -11.7448 -11.7345 -11.7345 -10.0783 -10.0783 -10.0740 -10.0740 -9.0654 -9.0654 -9.0641 -9.0641 -8.9620 -8.9620 -8.9574 -8.9574 -1.1225 -1.1225 -0.8763 -0.8763 -0.5380 -0.5380 -0.2946 -0.2946 -0.2287 -0.2287 -0.1534 -0.1534 0.0577 0.0577 0.1221 0.1221 0.3274 0.3274 0.3949 0.3949 0.6987 0.6987 1.0436 1.0436 1.1646 1.1646 1.2475 1.2475 1.5040 1.5040 1.5778 1.5778 1.5899 1.5899 1.7410 1.7410 1.9135 1.9135 1.9570 1.9570 2.3291 2.3291 2.4603 2.4603 2.5161 2.5161 2.5200 2.5200 2.7591 2.7591 2.7986 2.7986 2.8775 2.8775 2.8958 2.8958 3.0695 3.0695 3.1104 3.1104 3.2523 3.2523 3.3733 3.3733 3.4168 3.4168 3.5268 3.5268 3.5775 3.5775 3.5840 3.5840 3.6870 3.6870 3.8187 3.8187 3.8553 3.8553 3.8600 3.8600 3.9119 3.9119 3.9608 3.9608 10.8140 10.8140 11.1369 11.1369 11.3937 11.3937 11.5349 11.5349 11.8415 11.8415 11.9915 11.9915 12.0765 12.0765 12.2748 12.2748 12.3267 12.3267 12.4813 12.4813 12.5533 12.5533 12.6701 12.6701 12.8723 12.8723 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2303-0.4923 ( 11461 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.5773 -13.5773 -13.5235 -13.5235 -13.1190 -13.1190 -13.0314 -13.0314 -12.5358 -12.5358 -12.3692 -12.3692 -12.2456 -12.2456 -12.0931 -12.0931 -12.0675 -12.0675 -11.9376 -11.9376 -11.8621 -11.8621 -11.7937 -11.7937 -11.7357 -11.7357 -11.6902 -11.6902 -10.0948 -10.0948 -10.0607 -10.0607 -9.0839 -9.0839 -9.0424 -9.0424 -8.9998 -8.9998 -8.9271 -8.9271 -1.1997 -1.1997 -1.0828 -1.0828 -0.9682 -0.9682 -0.5962 -0.5962 -0.4279 -0.4279 -0.0892 -0.0892 0.3636 0.3636 0.4928 0.4928 0.5628 0.5628 0.6719 0.6719 0.6840 0.6840 0.9697 0.9697 1.1554 1.1554 1.1834 1.1834 1.2766 1.2766 1.4758 1.4758 1.7267 1.7267 1.7889 1.7889 1.9399 1.9399 2.1909 2.1909 2.3360 2.3360 2.4002 2.4002 2.5003 2.5003 2.6163 2.6163 2.6703 2.6703 2.7443 2.7443 2.9090 2.9090 2.9553 2.9553 3.0909 3.0909 3.1821 3.1821 3.2516 3.2516 3.2704 3.2704 3.3057 3.3057 3.4661 3.4661 3.4936 3.4936 3.6460 3.6460 3.6545 3.6545 3.7505 3.7505 3.8066 3.8066 3.8746 3.8746 3.9779 3.9779 4.5124 4.5124 10.2787 10.2787 11.2959 11.2959 11.3437 11.3437 11.4149 11.4149 11.7066 11.7066 11.7928 11.7928 12.0998 12.0998 12.3591 12.3591 12.4268 12.4268 12.5394 12.5394 12.6415 12.6415 12.6522 12.6522 13.0049 13.0049 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4824 0.0000 ( 11474 PWs) bands (ev): -27.4725 -27.4725 -27.4663 -27.4663 -13.6731 -13.6731 -13.6033 -13.6033 -12.9583 -12.9583 -12.9551 -12.9551 -12.5763 -12.5763 -12.4911 -12.4911 -12.1427 -12.1427 -12.1096 -12.1096 -11.9731 -11.9731 -11.9386 -11.9386 -11.9246 -11.9246 -11.7962 -11.7962 -11.7260 -11.7260 -11.6583 -11.6583 -10.1091 -10.1091 -10.0538 -10.0538 -9.0684 -9.0684 -9.0656 -9.0656 -9.0092 -9.0092 -8.9101 -8.9101 -1.2494 -1.2494 -1.1968 -1.1968 -1.0001 -1.0001 -0.7741 -0.7741 -0.7689 -0.7689 -0.1846 -0.1846 0.3435 0.3435 0.4251 0.4251 0.6675 0.6675 0.7818 0.7818 0.9645 0.9645 1.0379 1.0379 1.1166 1.1166 1.1862 1.1862 1.3348 1.3348 1.5844 1.5844 1.8288 1.8288 1.8896 1.8896 1.9437 1.9437 2.1077 2.1077 2.3067 2.3067 2.4154 2.4154 2.4372 2.4372 2.5401 2.5401 2.8039 2.8039 2.9113 2.9113 2.9324 2.9324 2.9558 2.9558 3.0096 3.0096 3.0320 3.0320 3.1823 3.1823 3.2241 3.2241 3.3645 3.3645 3.5238 3.5238 3.5490 3.5490 3.6436 3.6436 3.6567 3.6567 3.7036 3.7036 3.8286 3.8286 3.9404 3.9404 3.9560 3.9560 4.8906 4.8906 10.1297 10.1297 10.4203 10.4203 10.9881 10.9881 11.8050 11.8050 11.8933 11.8933 12.0456 12.0456 12.0608 12.0608 12.1931 12.1931 12.2837 12.2837 12.3488 12.3488 12.8464 12.8464 12.9081 12.9081 13.0270 13.0270 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4824 0.3723 ( 11466 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.5864 -13.5864 -13.5126 -13.5126 -13.0920 -13.0920 -13.0517 -13.0517 -12.5534 -12.5534 -12.3988 -12.3988 -12.2546 -12.2546 -12.0770 -12.0770 -11.9808 -11.9808 -11.9349 -11.9349 -11.8746 -11.8746 -11.8138 -11.8138 -11.7577 -11.7577 -11.6963 -11.6963 -10.1018 -10.1018 -10.0533 -10.0533 -9.0826 -9.0826 -9.0430 -9.0430 -9.0018 -9.0018 -8.9221 -8.9221 -1.1591 -1.1591 -1.0807 -1.0807 -0.7804 -0.7804 -0.7268 -0.7268 -0.4662 -0.4662 -0.1939 -0.1939 0.2709 0.2709 0.4162 0.4162 0.5098 0.5098 0.7054 0.7054 0.7297 0.7297 0.8072 0.8072 1.2505 1.2505 1.2872 1.2872 1.4788 1.4788 1.6358 1.6358 1.7221 1.7221 1.7677 1.7677 1.8988 1.8988 2.1551 2.1551 2.2921 2.2921 2.4100 2.4100 2.4840 2.4840 2.6201 2.6201 2.7638 2.7638 2.7936 2.7936 2.8353 2.8353 2.8833 2.8833 2.9496 2.9496 3.1160 3.1160 3.2146 3.2146 3.2285 3.2285 3.3382 3.3382 3.4565 3.4565 3.5710 3.5710 3.6715 3.6715 3.7347 3.7347 3.7578 3.7578 3.8471 3.8471 3.8921 3.8921 3.9488 3.9488 4.5165 4.5165 10.5238 10.5238 10.5725 10.5725 11.4466 11.4466 11.6322 11.6322 11.8003 11.8003 11.8925 11.8925 12.1534 12.1534 12.2443 12.2443 12.3442 12.3442 12.5590 12.5590 12.5684 12.5684 12.7802 12.7802 12.8839 12.8839 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4824-0.7446 ( 11448 PWs) bands (ev): -27.4692 -27.4692 -27.4692 -27.4692 -13.3666 -13.3666 -13.3663 -13.3663 -13.2782 -13.2782 -13.2780 -13.2780 -12.4388 -12.4388 -12.4343 -12.4343 -12.1959 -12.1959 -12.1885 -12.1885 -11.9755 -11.9755 -11.9749 -11.9749 -11.8346 -11.8346 -11.8316 -11.8316 -11.7416 -11.7416 -11.7357 -11.7357 -10.0758 -10.0758 -10.0740 -10.0740 -9.0683 -9.0683 -9.0599 -9.0599 -8.9622 -8.9622 -8.9550 -8.9550 -0.9942 -0.9942 -0.9928 -0.9928 -0.5435 -0.5435 -0.5434 -0.5434 -0.1006 -0.1006 -0.0957 -0.0957 0.0428 0.0428 0.0435 0.0435 0.4877 0.4877 0.4888 0.4888 0.7433 0.7433 0.7470 0.7470 1.3022 1.3022 1.3036 1.3036 1.5727 1.5727 1.5773 1.5773 1.7331 1.7331 1.7349 1.7349 1.8814 1.8814 1.8814 1.8814 2.3753 2.3753 2.3763 2.3763 2.6261 2.6261 2.6270 2.6270 2.6714 2.6714 2.6741 2.6741 2.8876 2.8876 2.8980 2.8980 2.9778 2.9778 2.9856 2.9856 3.2783 3.2783 3.2790 3.2790 3.3956 3.3956 3.4014 3.4014 3.6028 3.6028 3.6034 3.6034 3.7878 3.7878 3.7882 3.7882 3.8886 3.8886 3.8891 3.8891 3.9946 3.9946 3.9978 3.9978 11.1743 11.1743 11.1771 11.1771 11.2576 11.2576 11.2581 11.2581 11.9730 11.9730 11.9745 11.9745 12.1810 12.1810 12.1834 12.1834 12.3331 12.3331 12.3371 12.3371 12.7128 12.7128 12.7135 12.7135 12.8548 12.8551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4824-0.3723 ( 11466 PWs) bands (ev): -27.4715 -27.4715 -27.4671 -27.4671 -13.5864 -13.5864 -13.5126 -13.5126 -13.0920 -13.0920 -13.0517 -13.0517 -12.5534 -12.5534 -12.3988 -12.3988 -12.2546 -12.2546 -12.0770 -12.0770 -11.9808 -11.9808 -11.9349 -11.9349 -11.8746 -11.8746 -11.8138 -11.8138 -11.7577 -11.7577 -11.6963 -11.6963 -10.1018 -10.1018 -10.0533 -10.0533 -9.0826 -9.0826 -9.0430 -9.0430 -9.0018 -9.0018 -8.9221 -8.9221 -1.1591 -1.1591 -1.0807 -1.0807 -0.7804 -0.7804 -0.7268 -0.7268 -0.4662 -0.4662 -0.1939 -0.1939 0.2709 0.2709 0.4162 0.4162 0.5098 0.5098 0.7054 0.7054 0.7297 0.7297 0.8072 0.8072 1.2505 1.2505 1.2872 1.2872 1.4788 1.4788 1.6358 1.6358 1.7221 1.7221 1.7677 1.7677 1.8988 1.8988 2.1551 2.1551 2.2921 2.2921 2.4100 2.4100 2.4840 2.4840 2.6201 2.6201 2.7638 2.7638 2.7936 2.7936 2.8353 2.8353 2.8833 2.8833 2.9496 2.9496 3.1160 3.1160 3.2146 3.2146 3.2285 3.2285 3.3382 3.3382 3.4565 3.4565 3.5710 3.5710 3.6715 3.6715 3.7347 3.7347 3.7578 3.7578 3.8471 3.8471 3.8921 3.8921 3.9488 3.9488 4.5165 4.5165 10.5238 10.5238 10.5725 10.5725 11.4466 11.4466 11.6322 11.6322 11.8003 11.8003 11.8925 11.8925 12.1534 12.1534 12.2443 12.2443 12.3442 12.3442 12.5590 12.5590 12.5684 12.5684 12.7802 12.7802 12.8839 12.8839 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2130 ev ! total energy = -637.74461277 Ry Harris-Foulkes estimate = -637.74461277 Ry estimated scf accuracy < 8.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -226.56657216 Ry hartree contribution = 186.18601857 Ry xc contribution = -164.89418556 Ry ewald contribution = -432.46987361 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file SrAl4O7.save init_run : 15.04s CPU 9.44s WALL ( 1 calls) electrons : 808.17s CPU 548.68s WALL ( 1 calls) Called by init_run: wfcinit : 12.60s CPU 7.70s WALL ( 1 calls) potinit : 0.34s CPU 0.31s WALL ( 1 calls) Called by electrons: c_bands : 635.05s CPU 456.73s WALL ( 26 calls) sum_band : 151.54s CPU 79.45s WALL ( 26 calls) v_of_rho : 0.65s CPU 0.34s WALL ( 27 calls) v_h : 0.04s CPU 0.03s WALL ( 27 calls) v_xc : 0.61s CPU 0.31s WALL ( 27 calls) newd : 20.35s CPU 11.85s WALL ( 27 calls) mix_rho : 0.59s CPU 0.30s WALL ( 26 calls) Called by c_bands: init_us_2 : 3.11s CPU 1.67s WALL ( 1007 calls) cegterg : 594.26s CPU 435.56s WALL ( 494 calls) Called by sum_band: sum_band:bec : 22.91s CPU 11.57s WALL ( 494 calls) addusdens : 10.33s CPU 6.54s WALL ( 26 calls) Called by *egterg: h_psi : 400.78s CPU 255.39s WALL ( 1849 calls) s_psi : 51.31s CPU 42.57s WALL ( 1849 calls) g_psi : 0.53s CPU 0.50s WALL ( 1336 calls) cdiaghg : 85.28s CPU 84.96s WALL ( 1830 calls) cegterg:over : 19.89s CPU 19.78s WALL ( 1336 calls) cegterg:upda : 17.18s CPU 15.87s WALL ( 1336 calls) cegterg:last : 6.59s CPU 6.54s WALL ( 502 calls) cdiaghg:chol : 5.42s CPU 5.59s WALL ( 1830 calls) cdiaghg:inve : 4.18s CPU 4.11s WALL ( 1830 calls) cdiaghg:para : 7.74s CPU 7.78s WALL ( 3660 calls) Called by h_psi: h_psi:vloc : 290.32s CPU 174.80s WALL ( 1849 calls) h_psi:vnl : 108.92s CPU 79.48s WALL ( 1849 calls) add_vuspsi : 56.57s CPU 42.20s WALL ( 1849 calls) General routines calbec : 84.73s CPU 53.83s WALL ( 2343 calls) fft : 2.96s CPU 1.59s WALL ( 821 calls) ffts : 0.24s CPU 0.12s WALL ( 212 calls) fftw : 341.27s CPU 197.57s WALL ( 952432 calls) interpolate : 0.54s CPU 0.29s WALL ( 212 calls) Parallel routines fft_scatter : 123.86s CPU 81.18s WALL ( 953465 calls) PWSCF : 13m50.61s CPU 9m29.91s WALL This run was terminated on: 20:26:52 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=