Program PWSCF v.5.4.0 starts on 4Aug2017 at 1:37:41 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 126 73 20 7309 3217 466 Max 127 74 21 7313 3252 468 Sum 4539 2637 727 263181 116435 16805 bravais-lattice index = 14 lattice parameter (alat) = 12.9956 a.u. unit-cell volume = 2674.4230 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.995646 celldm(2)= 1.047259 celldm(3)= 1.207212 celldm(4)= -0.051116 celldm(5)= -0.245815 celldm(6)= -0.077763 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.081438 1.044088 0.000000 ) a(3) = ( -0.296751 -0.085041 1.167077 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.077999 0.259952 ) b(2) = ( 0.000000 0.957774 0.069790 ) b(3) = ( 0.000000 0.000000 0.856841 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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. # 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) Se 6.00 78.96000 Se( 1.00) P 5.00 30.97380 P( 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 0.2856138), wk = 0.0555556 k( 3) = ( 0.0000000 0.3192580 0.0232634), wk = 0.0555556 k( 4) = ( 0.0000000 0.3192580 0.3088772), wk = 0.0555556 k( 5) = ( 0.0000000 0.3192580 -0.2623504), wk = 0.0555556 k( 6) = ( 0.2500000 0.0194998 0.0649880), wk = 0.0555556 k( 7) = ( 0.2500000 0.0194998 0.3506018), wk = 0.0555556 k( 8) = ( 0.2500000 0.0194998 -0.2206258), wk = 0.0555556 k( 9) = ( 0.2500000 0.3387578 0.0882514), wk = 0.0555556 k( 10) = ( 0.2500000 0.3387578 0.3738652), wk = 0.0555556 k( 11) = ( 0.2500000 0.3387578 -0.1973624), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2997581 0.0417246), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2997581 0.3273384), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2997581 -0.2438892), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0389996 -0.1299760), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0389996 0.1556378), wk = 0.0555556 k( 17) = ( -0.5000000 0.2802583 -0.1067126), wk = 0.0555556 k( 18) = ( -0.5000000 0.2802583 0.1789012), wk = 0.0555556 k( 19) = ( -0.5000000 0.2802583 -0.3923265), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 -0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 263181 G-vectors FFT dimensions: ( 75, 80, 90) Smooth grid: 116435 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.04 Mb ( 816, 164) NL pseudopotentials 3.09 Mb ( 408, 496) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.06 Mb ( 7311) G-vector shells 0.05 Mb ( 7188) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.17 Mb ( 816, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.48 Mb ( 496, 2, 164) Arrays for rho mixing 2.20 Mb ( 18000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.99857, renormalised to 136.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 42.5 secs total energy = -606.36401998 Ry Harris-Foulkes estimate = -609.60489531 Ry estimated scf accuracy < 4.56219233 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 4.6 total cpu time spent up to now is 75.4 secs total energy = -607.28877212 Ry Harris-Foulkes estimate = -609.62551056 Ry estimated scf accuracy < 4.80150329 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-03, avg # of iterations = 4.7 total cpu time spent up to now is 96.5 secs total energy = -607.81624396 Ry Harris-Foulkes estimate = -607.96473606 Ry estimated scf accuracy < 0.38801062 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 5.4 total cpu time spent up to now is 136.2 secs total energy = -608.34553076 Ry Harris-Foulkes estimate = -608.42265668 Ry estimated scf accuracy < 0.22073536 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.0 total cpu time spent up to now is 152.1 secs total energy = -608.32988232 Ry Harris-Foulkes estimate = -608.35560139 Ry estimated scf accuracy < 0.07096698 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-05, avg # of iterations = 3.8 total cpu time spent up to now is 181.5 secs total energy = -608.35936025 Ry Harris-Foulkes estimate = -608.36113191 Ry estimated scf accuracy < 0.00459197 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.38E-06, avg # of iterations = 8.6 total cpu time spent up to now is 208.5 secs total energy = -608.35952543 Ry Harris-Foulkes estimate = -608.36002637 Ry estimated scf accuracy < 0.00118500 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-07, avg # of iterations = 3.9 total cpu time spent up to now is 234.1 secs total energy = -608.35978499 Ry Harris-Foulkes estimate = -608.35984484 Ry estimated scf accuracy < 0.00013380 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.84E-08, avg # of iterations = 3.3 total cpu time spent up to now is 254.8 secs total energy = -608.35980665 Ry Harris-Foulkes estimate = -608.35981413 Ry estimated scf accuracy < 0.00001533 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 4.0 total cpu time spent up to now is 285.6 secs total energy = -608.35981698 Ry Harris-Foulkes estimate = -608.35981875 Ry estimated scf accuracy < 0.00000489 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 301.6 secs total energy = -608.35981645 Ry Harris-Foulkes estimate = -608.35981728 Ry estimated scf accuracy < 0.00000173 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 4.0 total cpu time spent up to now is 332.0 secs total energy = -608.35981742 Ry Harris-Foulkes estimate = -608.35981785 Ry estimated scf accuracy < 0.00000146 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 348.1 secs total energy = -608.35981707 Ry Harris-Foulkes estimate = -608.35981746 Ry estimated scf accuracy < 0.00000065 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-10, avg # of iterations = 4.0 total cpu time spent up to now is 378.6 secs total energy = -608.35981739 Ry Harris-Foulkes estimate = -608.35981756 Ry estimated scf accuracy < 0.00000041 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 1.0 total cpu time spent up to now is 394.9 secs total energy = -608.35981737 Ry Harris-Foulkes estimate = -608.35981741 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-11, avg # of iterations = 4.0 total cpu time spent up to now is 425.6 secs total energy = -608.35981745 Ry Harris-Foulkes estimate = -608.35981746 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-11, avg # of iterations = 1.0 total cpu time spent up to now is 442.4 secs total energy = -608.35981744 Ry Harris-Foulkes estimate = -608.35981745 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 4.0 total cpu time spent up to now is 468.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14525 PWs) bands (ev): -20.6375 -20.6375 -20.5726 -20.5726 -18.7854 -18.7854 -18.7261 -18.7261 -18.5709 -18.5709 -18.5369 -18.5369 -18.3529 -18.3529 -18.3298 -18.3298 -17.2911 -17.2911 -17.2465 -17.2465 -17.2454 -17.2454 -17.2255 -17.2255 -16.2692 -16.2692 -16.2284 -16.2284 -10.2433 -10.2433 -10.2361 -10.2361 -9.1447 -9.1447 -9.1446 -9.1446 -8.6004 -8.6004 -8.5130 -8.5130 -7.7692 -7.7692 -7.6500 -7.6500 -5.7833 -5.7833 -5.7689 -5.7689 -5.6422 -5.6422 -5.6088 -5.6088 -5.5515 -5.5515 -5.5278 -5.5278 -5.0270 -5.0270 -4.8033 -4.8033 -3.3354 -3.3354 -3.3076 -3.3076 -3.1748 -3.1748 -3.1117 -3.1117 -3.1008 -3.1008 -2.9707 -2.9707 -2.1127 -2.1127 -2.0024 -2.0024 -1.9101 -1.9101 -1.8149 -1.8149 -1.5872 -1.5872 -1.3093 -1.3093 -1.0895 -1.0895 -1.0462 -1.0462 -0.7578 -0.7578 -0.6372 -0.6372 -0.6329 -0.6329 -0.4984 -0.4984 -0.3897 -0.3897 -0.1709 -0.1709 -0.1291 -0.1291 -0.1236 -0.1236 -0.0864 -0.0864 -0.0468 -0.0468 -0.0276 -0.0276 0.0030 0.0030 0.3947 0.3947 0.4479 0.4479 0.5075 0.5075 0.6294 0.6294 0.7387 0.7387 0.9578 0.9578 1.7425 1.7425 1.7501 1.7501 2.4169 2.4169 2.6046 2.6046 2.7283 2.7283 2.9900 2.9900 6.7335 6.7335 7.0201 7.0201 7.1998 7.1998 7.5212 7.5212 7.7873 7.7873 8.2101 8.2101 8.4503 8.4503 8.4712 8.4712 8.8050 8.8050 8.9771 8.9771 9.1190 9.1190 9.3042 9.3042 9.3128 9.3128 9.3955 9.3955 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2856 ( 14557 PWs) bands (ev): -20.6304 -20.6304 -20.5800 -20.5800 -18.7789 -18.7789 -18.7319 -18.7319 -18.5708 -18.5708 -18.5379 -18.5379 -18.3482 -18.3482 -18.3344 -18.3344 -17.2919 -17.2919 -17.2453 -17.2453 -17.2418 -17.2418 -17.2294 -17.2294 -16.2701 -16.2701 -16.2274 -16.2274 -10.2492 -10.2492 -10.2277 -10.2277 -9.1434 -9.1434 -9.1424 -9.1424 -8.5700 -8.5700 -8.5211 -8.5211 -7.7779 -7.7779 -7.6703 -7.6703 -5.7861 -5.7861 -5.7723 -5.7723 -5.6383 -5.6383 -5.6192 -5.6192 -5.5478 -5.5478 -5.5318 -5.5318 -5.0324 -5.0324 -4.8230 -4.8230 -3.3309 -3.3309 -3.2813 -3.2813 -3.1792 -3.1792 -3.1235 -3.1235 -3.0959 -3.0959 -2.9973 -2.9973 -2.0645 -2.0645 -1.9927 -1.9927 -1.9159 -1.9159 -1.6644 -1.6644 -1.5263 -1.5263 -1.3963 -1.3963 -1.2098 -1.2098 -1.1243 -1.1243 -0.7490 -0.7490 -0.6635 -0.6635 -0.5996 -0.5996 -0.4976 -0.4976 -0.3962 -0.3962 -0.3011 -0.3011 -0.1559 -0.1559 -0.0999 -0.0999 -0.0881 -0.0881 -0.0505 -0.0505 -0.0289 -0.0289 -0.0174 -0.0174 0.4548 0.4548 0.4902 0.4902 0.5473 0.5473 0.6570 0.6570 0.8296 0.8296 0.9738 0.9738 1.7289 1.7289 1.7915 1.7915 2.4628 2.4628 2.6505 2.6505 2.7522 2.7522 2.9999 2.9999 6.7311 6.7311 6.9540 6.9540 7.0013 7.0013 7.2028 7.2028 7.6636 7.6636 7.8277 7.8277 8.0858 8.0858 8.5469 8.5469 8.8575 8.8575 8.9858 8.9858 9.1965 9.1965 9.3314 9.3314 9.5458 9.5458 9.6827 9.6827 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 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 0.0000 0.0000 k = 0.0000 0.3193 0.0233 ( 14576 PWs) bands (ev): -20.6287 -20.6287 -20.5777 -20.5777 -18.7797 -18.7797 -18.7452 -18.7452 -18.5652 -18.5652 -18.5416 -18.5416 -18.3497 -18.3497 -18.3331 -18.3331 -17.2861 -17.2861 -17.2570 -17.2570 -17.2396 -17.2396 -17.2270 -17.2270 -16.2629 -16.2629 -16.2205 -16.2205 -10.2547 -10.2547 -10.2277 -10.2277 -9.1590 -9.1590 -9.1224 -9.1224 -8.5731 -8.5731 -8.5136 -8.5136 -7.7682 -7.7682 -7.6762 -7.6762 -5.7894 -5.7894 -5.7804 -5.7804 -5.6402 -5.6402 -5.6223 -5.6223 -5.5466 -5.5466 -5.5342 -5.5342 -4.9814 -4.9814 -4.8693 -4.8693 -3.2991 -3.2991 -3.2895 -3.2895 -3.1882 -3.1882 -3.1383 -3.1383 -3.0715 -3.0715 -3.0438 -3.0438 -2.1671 -2.1671 -1.9835 -1.9835 -1.8287 -1.8287 -1.7792 -1.7792 -1.5432 -1.5432 -1.3608 -1.3608 -1.2128 -1.2128 -1.0924 -1.0924 -0.8012 -0.8012 -0.6703 -0.6703 -0.5735 -0.5735 -0.5116 -0.5116 -0.3493 -0.3493 -0.2031 -0.2031 -0.1532 -0.1532 -0.1310 -0.1310 -0.1196 -0.1196 -0.0609 -0.0609 -0.0219 -0.0219 0.0281 0.0281 0.4533 0.4533 0.5279 0.5279 0.5553 0.5553 0.6731 0.6731 0.8299 0.8299 0.9619 0.9619 1.7274 1.7274 1.7355 1.7355 2.4758 2.4758 2.6270 2.6270 2.8457 2.8457 2.9940 2.9940 6.8195 6.8195 6.9581 6.9581 7.1406 7.1406 7.2442 7.2442 7.8734 7.8734 8.0173 8.0173 8.3288 8.3288 8.4215 8.4215 8.6200 8.6200 8.8537 8.8537 9.1050 9.1050 9.3582 9.3583 9.3979 9.3979 9.5321 9.5321 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 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 0.0000 0.0000 k = 0.0000 0.3193 0.3089 ( 14561 PWs) bands (ev): -20.6241 -20.6241 -20.5821 -20.5821 -18.7813 -18.7813 -18.7436 -18.7436 -18.5672 -18.5672 -18.5406 -18.5406 -18.3466 -18.3466 -18.3357 -18.3357 -17.2829 -17.2829 -17.2561 -17.2561 -17.2396 -17.2396 -17.2309 -17.2309 -16.2634 -16.2634 -16.2200 -16.2200 -10.2560 -10.2560 -10.2240 -10.2240 -9.1517 -9.1517 -9.1263 -9.1263 -8.5512 -8.5512 -8.5159 -8.5159 -7.7724 -7.7724 -7.6956 -7.6956 -5.7941 -5.7941 -5.7828 -5.7828 -5.6359 -5.6359 -5.6275 -5.6275 -5.5483 -5.5483 -5.5334 -5.5334 -4.9926 -4.9926 -4.8906 -4.8906 -3.3007 -3.3007 -3.2784 -3.2784 -3.1590 -3.1590 -3.1383 -3.1383 -3.0649 -3.0649 -3.0567 -3.0567 -2.2845 -2.2845 -1.9617 -1.9617 -1.7966 -1.7966 -1.6134 -1.6134 -1.5173 -1.5173 -1.4231 -1.4231 -1.2110 -1.2110 -1.1274 -1.1274 -0.7823 -0.7823 -0.6720 -0.6720 -0.5854 -0.5854 -0.5534 -0.5534 -0.3894 -0.3894 -0.2869 -0.2869 -0.1635 -0.1635 -0.1445 -0.1445 -0.1085 -0.1085 -0.0498 -0.0498 -0.0171 -0.0171 0.0230 0.0230 0.4617 0.4617 0.5330 0.5330 0.5727 0.5727 0.6943 0.6943 0.9308 0.9308 0.9955 0.9955 1.7100 1.7100 1.8336 1.8336 2.5113 2.5113 2.6249 2.6249 2.8751 2.8751 3.0039 3.0039 6.7394 6.7394 6.8972 6.8972 6.9923 6.9923 7.1386 7.1386 7.4976 7.4976 7.7048 7.7048 8.1700 8.1700 8.3319 8.3319 8.7137 8.7137 8.9120 8.9120 9.1324 9.1324 9.2259 9.2259 9.6828 9.6828 9.8128 9.8128 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 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 0.0000 0.0000 k = 0.0000 0.3193-0.2624 ( 14534 PWs) bands (ev): -20.6271 -20.6271 -20.5789 -20.5789 -18.7906 -18.7906 -18.7353 -18.7353 -18.5653 -18.5653 -18.5416 -18.5416 -18.3495 -18.3495 -18.3327 -18.3327 -17.2853 -17.2853 -17.2556 -17.2556 -17.2431 -17.2431 -17.2257 -17.2257 -16.2630 -16.2630 -16.2205 -16.2205 -10.2534 -10.2534 -10.2275 -10.2275 -9.1501 -9.1501 -9.1272 -9.1272 -8.5479 -8.5479 -8.5163 -8.5163 -7.7742 -7.7742 -7.6962 -7.6962 -5.7928 -5.7928 -5.7875 -5.7875 -5.6378 -5.6378 -5.6218 -5.6218 -5.5439 -5.5439 -5.5381 -5.5381 -5.0050 -5.0050 -4.8807 -4.8807 -3.3109 -3.3109 -3.2866 -3.2866 -3.1597 -3.1597 -3.1305 -3.1305 -3.0751 -3.0751 -3.0260 -3.0260 -2.2789 -2.2789 -2.0007 -2.0007 -1.7905 -1.7905 -1.6339 -1.6339 -1.4538 -1.4538 -1.4005 -1.4005 -1.2647 -1.2647 -1.0734 -1.0734 -0.8099 -0.8099 -0.6976 -0.6976 -0.6053 -0.6053 -0.5857 -0.5857 -0.3929 -0.3929 -0.2331 -0.2331 -0.1632 -0.1632 -0.1521 -0.1521 -0.1034 -0.1034 -0.0511 -0.0511 -0.0008 -0.0008 0.0521 0.0521 0.4610 0.4610 0.5104 0.5104 0.5534 0.5534 0.6950 0.6950 0.9250 0.9250 1.0089 1.0089 1.7293 1.7293 1.8528 1.8528 2.4974 2.4974 2.5899 2.5899 2.8684 2.8684 3.0141 3.0141 6.8097 6.8097 6.8626 6.8626 6.9603 6.9603 7.1339 7.1339 7.6238 7.6238 7.6568 7.6568 7.9482 7.9482 8.3115 8.3115 8.8279 8.8279 8.9405 8.9405 9.0244 9.0244 9.3592 9.3592 9.6941 9.6941 9.8407 9.8407 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 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 0.0000 0.0000 k = 0.2500 0.0195 0.0650 ( 14530 PWs) bands (ev): -20.6282 -20.6282 -20.5809 -20.5809 -18.7780 -18.7780 -18.7338 -18.7338 -18.5735 -18.5735 -18.5355 -18.5355 -18.3545 -18.3545 -18.3293 -18.3293 -17.2916 -17.2916 -17.2505 -17.2505 -17.2413 -17.2413 -17.2257 -17.2257 -16.2640 -16.2640 -16.2322 -16.2322 -10.2662 -10.2662 -10.2260 -10.2260 -9.1586 -9.1586 -9.1229 -9.1229 -8.5832 -8.5832 -8.5173 -8.5173 -7.7445 -7.7445 -7.6571 -7.6571 -5.7992 -5.7992 -5.7558 -5.7558 -5.6391 -5.6391 -5.6101 -5.6101 -5.5498 -5.5498 -5.5194 -5.5194 -5.0129 -5.0129 -4.8201 -4.8201 -3.3498 -3.3498 -3.2642 -3.2642 -3.2026 -3.2026 -3.1153 -3.1153 -3.0510 -3.0510 -2.9662 -2.9662 -2.1563 -2.1563 -2.0295 -2.0295 -1.9928 -1.9928 -1.7929 -1.7929 -1.5379 -1.5379 -1.2939 -1.2939 -1.1739 -1.1739 -1.0924 -1.0924 -0.7671 -0.7671 -0.6824 -0.6824 -0.6294 -0.6294 -0.4679 -0.4679 -0.4124 -0.4124 -0.2060 -0.2060 -0.1771 -0.1771 -0.1147 -0.1147 -0.0834 -0.0834 -0.0464 -0.0464 -0.0137 -0.0137 -0.0002 -0.0002 0.4399 0.4399 0.4882 0.4882 0.5162 0.5162 0.6496 0.6496 0.7448 0.7448 0.9576 0.9576 1.6490 1.6490 1.7975 1.7975 2.4253 2.4253 2.6642 2.6642 2.7970 2.7970 3.0273 3.0273 6.7566 6.7566 7.0867 7.0867 7.2177 7.2177 7.4823 7.4823 7.9487 7.9487 8.3028 8.3028 8.4335 8.4335 8.5088 8.5088 8.7462 8.7462 8.9531 8.9531 9.0915 9.0915 9.1631 9.1631 9.3024 9.3024 9.5114 9.5114 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 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 0.0000 0.0000 k = 0.2500 0.0195 0.3506 ( 14540 PWs) bands (ev): -20.6198 -20.6198 -20.5895 -20.5895 -18.7704 -18.7704 -18.7411 -18.7411 -18.5744 -18.5744 -18.5355 -18.5355 -18.3531 -18.3531 -18.3304 -18.3304 -17.2925 -17.2925 -17.2493 -17.2493 -17.2397 -17.2397 -17.2275 -17.2275 -16.2649 -16.2649 -16.2313 -16.2313 -10.2729 -10.2729 -10.2168 -10.2168 -9.1559 -9.1559 -9.1216 -9.1216 -8.5535 -8.5535 -8.5251 -8.5251 -7.7613 -7.7613 -7.6687 -7.6687 -5.7979 -5.7979 -5.7641 -5.7641 -5.6381 -5.6381 -5.6159 -5.6159 -5.5471 -5.5471 -5.5245 -5.5245 -4.9925 -4.9925 -4.8703 -4.8703 -3.3465 -3.3465 -3.2175 -3.2175 -3.2058 -3.2058 -3.1650 -3.1650 -3.0403 -3.0403 -2.9894 -2.9894 -2.0675 -2.0675 -2.0115 -2.0115 -1.7804 -1.7804 -1.7432 -1.7432 -1.6703 -1.6703 -1.4038 -1.4038 -1.2922 -1.2922 -1.1333 -1.1333 -0.7986 -0.7986 -0.6572 -0.6572 -0.5917 -0.5917 -0.4855 -0.4855 -0.4075 -0.4075 -0.2914 -0.2914 -0.2065 -0.2065 -0.1126 -0.1126 -0.0722 -0.0722 -0.0389 -0.0389 -0.0283 -0.0283 -0.0170 -0.0170 0.4564 0.4564 0.5083 0.5083 0.5820 0.5820 0.6982 0.6982 0.8653 0.8653 0.9548 0.9548 1.6583 1.6583 1.8103 1.8103 2.4393 2.4393 2.7147 2.7147 2.8364 2.8364 3.0394 3.0394 6.8089 6.8089 6.9584 6.9584 7.0580 7.0580 7.2131 7.2131 7.7440 7.7440 7.7753 7.7753 8.2602 8.2602 8.4976 8.4976 8.8088 8.8088 8.8869 8.8869 9.1865 9.1865 9.3446 9.3446 9.5351 9.5351 9.8810 9.8810 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 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 0.0000 0.0000 k = 0.2500 0.0195-0.2206 ( 14569 PWs) bands (ev): -20.6251 -20.6251 -20.5839 -20.5839 -18.7752 -18.7752 -18.7373 -18.7373 -18.5737 -18.5737 -18.5361 -18.5361 -18.3581 -18.3581 -18.3244 -18.3244 -17.2924 -17.2924 -17.2513 -17.2513 -17.2427 -17.2427 -17.2231 -17.2231 -16.2638 -16.2638 -16.2323 -16.2323 -10.2694 -10.2694 -10.2205 -10.2205 -9.1552 -9.1552 -9.1209 -9.1209 -8.5738 -8.5738 -8.5070 -8.5070 -7.7467 -7.7467 -7.6833 -7.6833 -5.7876 -5.7876 -5.7733 -5.7733 -5.6484 -5.6484 -5.6037 -5.6037 -5.5486 -5.5486 -5.5266 -5.5266 -5.0190 -5.0190 -4.8319 -4.8319 -3.3181 -3.3181 -3.2784 -3.2784 -3.2151 -3.2151 -3.1085 -3.1085 -3.0363 -3.0363 -3.0002 -3.0002 -2.0774 -2.0774 -2.0436 -2.0436 -1.9796 -1.9796 -1.6975 -1.6975 -1.5792 -1.5792 -1.3799 -1.3799 -1.1898 -1.1898 -1.1146 -1.1146 -0.7641 -0.7641 -0.6739 -0.6739 -0.6414 -0.6414 -0.4674 -0.4674 -0.4267 -0.4267 -0.2886 -0.2886 -0.2001 -0.2001 -0.1277 -0.1277 -0.0738 -0.0738 -0.0472 -0.0472 -0.0186 -0.0186 -0.0136 -0.0136 0.4658 0.4658 0.5106 0.5106 0.5690 0.5690 0.6873 0.6873 0.7870 0.7870 1.0727 1.0727 1.6327 1.6327 1.7336 1.7336 2.4247 2.4247 2.7222 2.7222 2.8724 2.8724 3.0661 3.0661 6.7705 6.7705 7.0289 7.0289 7.0726 7.0726 7.1863 7.1863 7.6039 7.6039 7.8658 7.8658 8.1875 8.1875 8.7384 8.7384 8.7787 8.7787 8.9401 8.9401 9.1575 9.1575 9.3237 9.3237 9.4871 9.4871 9.8167 9.8168 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 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 0.0000 0.0000 k = 0.2500 0.3388 0.0883 ( 14551 PWs) bands (ev): -20.6184 -20.6184 -20.5869 -20.5869 -18.7695 -18.7695 -18.7558 -18.7558 -18.5679 -18.5679 -18.5406 -18.5406 -18.3522 -18.3522 -18.3313 -18.3313 -17.2870 -17.2870 -17.2568 -17.2568 -17.2448 -17.2448 -17.2216 -17.2216 -16.2585 -16.2585 -16.2237 -16.2237 -10.2739 -10.2739 -10.2212 -10.2212 -9.1618 -9.1618 -9.1109 -9.1109 -8.5602 -8.5602 -8.5163 -8.5163 -7.7434 -7.7434 -7.6809 -7.6809 -5.8024 -5.8024 -5.7709 -5.7709 -5.6402 -5.6402 -5.6226 -5.6226 -5.5411 -5.5411 -5.5289 -5.5289 -4.9552 -4.9552 -4.8932 -4.8932 -3.3224 -3.3224 -3.2436 -3.2436 -3.1953 -3.1953 -3.1234 -3.1234 -3.0616 -3.0616 -3.0224 -3.0224 -2.1670 -2.1670 -2.0658 -2.0658 -1.9049 -1.9049 -1.7786 -1.7786 -1.5590 -1.5590 -1.3383 -1.3383 -1.2408 -1.2408 -1.1855 -1.1855 -0.8067 -0.8067 -0.6425 -0.6425 -0.5666 -0.5666 -0.4813 -0.4813 -0.3901 -0.3901 -0.2030 -0.2030 -0.1805 -0.1805 -0.1406 -0.1406 -0.1164 -0.1164 -0.0642 -0.0642 -0.0050 -0.0050 0.0115 0.0115 0.4702 0.4702 0.5543 0.5543 0.5762 0.5762 0.6864 0.6864 0.8896 0.8896 0.9340 0.9340 1.5823 1.5823 1.8615 1.8615 2.5220 2.5220 2.6396 2.6396 2.8881 2.8881 3.0270 3.0270 6.8383 6.8383 6.9921 6.9921 7.1108 7.1108 7.3876 7.3876 7.8270 7.8270 8.1522 8.1522 8.2924 8.2924 8.5060 8.5060 8.5842 8.5842 8.9238 8.9238 9.0264 9.0264 9.1950 9.1950 9.4023 9.4023 9.5379 9.5379 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 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 0.0000 0.0000 k = 0.2500 0.3388 0.3739 ( 14568 PWs) bands (ev): -20.6156 -20.6156 -20.5894 -20.5894 -18.7797 -18.7797 -18.7466 -18.7466 -18.5699 -18.5699 -18.5395 -18.5395 -18.3540 -18.3540 -18.3280 -18.3280 -17.2837 -17.2837 -17.2563 -17.2563 -17.2510 -17.2510 -17.2196 -17.2196 -16.2584 -16.2584 -16.2237 -16.2237 -10.2755 -10.2755 -10.2175 -10.2175 -9.1521 -9.1521 -9.1165 -9.1165 -8.5417 -8.5417 -8.5155 -8.5155 -7.7304 -7.7304 -7.7174 -7.7174 -5.7975 -5.7975 -5.7834 -5.7834 -5.6454 -5.6454 -5.6165 -5.6165 -5.5467 -5.5467 -5.5283 -5.5283 -4.9491 -4.9491 -4.9298 -4.9298 -3.3248 -3.3248 -3.2063 -3.2063 -3.1907 -3.1907 -3.1472 -3.1472 -3.0649 -3.0649 -3.0172 -3.0172 -2.2802 -2.2802 -1.9807 -1.9807 -1.7214 -1.7214 -1.7074 -1.7074 -1.6266 -1.6266 -1.4227 -1.4227 -1.3054 -1.3054 -1.1895 -1.1895 -0.7740 -0.7740 -0.6625 -0.6625 -0.6003 -0.6003 -0.5164 -0.5164 -0.3509 -0.3509 -0.2865 -0.2865 -0.2035 -0.2035 -0.1607 -0.1607 -0.1144 -0.1144 -0.0538 -0.0538 -0.0075 -0.0075 0.0208 0.0208 0.4922 0.4922 0.5572 0.5572 0.5938 0.5938 0.7131 0.7131 0.9179 0.9179 1.0385 1.0385 1.6334 1.6334 1.8859 1.8859 2.4974 2.4974 2.6564 2.6564 2.9383 2.9383 3.0504 3.0504 6.8599 6.8599 6.9115 6.9115 7.0032 7.0032 7.1007 7.1007 7.6148 7.6148 7.6921 7.6921 8.1717 8.1717 8.2731 8.2731 8.7896 8.7896 8.8993 8.8993 9.0830 9.0830 9.2828 9.2828 9.6505 9.6505 9.8271 9.8271 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 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 0.0000 0.0000 k = 0.2500 0.3388-0.1974 ( 14554 PWs) bands (ev): -20.6198 -20.6198 -20.5850 -20.5850 -18.7822 -18.7822 -18.7438 -18.7438 -18.5686 -18.5686 -18.5401 -18.5401 -18.3553 -18.3553 -18.3283 -18.3283 -17.2858 -17.2858 -17.2561 -17.2561 -17.2391 -17.2391 -17.2290 -17.2290 -16.2581 -16.2581 -16.2241 -16.2241 -10.2651 -10.2651 -10.2291 -10.2291 -9.1524 -9.1524 -9.1134 -9.1134 -8.5512 -8.5512 -8.5044 -8.5044 -7.7546 -7.7546 -7.6973 -7.6973 -5.8033 -5.8033 -5.7805 -5.7805 -5.6446 -5.6446 -5.6148 -5.6148 -5.5409 -5.5409 -5.5295 -5.5295 -4.9758 -4.9758 -4.9060 -4.9060 -3.3195 -3.3195 -3.2472 -3.2472 -3.1939 -3.1939 -3.1109 -3.1109 -3.0439 -3.0439 -3.0216 -3.0216 -2.2552 -2.2552 -2.0930 -2.0930 -1.8461 -1.8461 -1.6308 -1.6308 -1.5492 -1.5492 -1.3459 -1.3459 -1.3103 -1.3103 -1.1160 -1.1160 -0.8067 -0.8067 -0.7433 -0.7433 -0.6119 -0.6119 -0.4966 -0.4966 -0.4044 -0.4044 -0.2203 -0.2203 -0.1920 -0.1920 -0.1766 -0.1766 -0.1365 -0.1365 -0.0543 -0.0543 0.0045 0.0045 0.0542 0.0542 0.4861 0.4861 0.5412 0.5412 0.5825 0.5825 0.7001 0.7001 0.9761 0.9761 1.0637 1.0637 1.5890 1.5890 1.8125 1.8125 2.5163 2.5163 2.6881 2.6881 2.9165 2.9165 3.0614 3.0614 6.8718 6.8718 6.9533 6.9533 7.0000 7.0000 7.1058 7.1058 7.5317 7.5317 7.8046 7.8046 8.0744 8.0744 8.3449 8.3449 8.7583 8.7583 8.8620 8.8620 9.0996 9.0996 9.3382 9.3382 9.5104 9.5104 9.9447 9.9447 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 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 0.0000 0.0000 k = 0.2500-0.2998 0.0417 ( 14543 PWs) bands (ev): -20.6230 -20.6230 -20.5820 -20.5820 -18.7805 -18.7805 -18.7453 -18.7453 -18.5639 -18.5639 -18.5451 -18.5451 -18.3548 -18.3548 -18.3276 -18.3276 -17.2873 -17.2873 -17.2574 -17.2574 -17.2508 -17.2508 -17.2150 -17.2150 -16.2564 -16.2564 -16.2259 -16.2259 -10.2684 -10.2684 -10.2272 -10.2272 -9.1504 -9.1504 -9.1218 -9.1218 -8.5667 -8.5667 -8.5108 -8.5108 -7.7479 -7.7479 -7.6741 -7.6741 -5.7955 -5.7955 -5.7762 -5.7762 -5.6527 -5.6527 -5.6158 -5.6158 -5.5468 -5.5468 -5.5245 -5.5245 -4.9826 -4.9826 -4.8570 -4.8570 -3.3161 -3.3161 -3.2299 -3.2299 -3.1963 -3.1963 -3.1256 -3.1256 -3.0653 -3.0653 -3.0291 -3.0291 -2.1829 -2.1829 -2.0055 -2.0055 -1.9332 -1.9332 -1.7246 -1.7246 -1.6397 -1.6397 -1.4010 -1.4010 -1.2264 -1.2264 -1.1901 -1.1901 -0.7763 -0.7763 -0.6921 -0.6921 -0.5929 -0.5929 -0.4069 -0.4069 -0.3461 -0.3461 -0.2303 -0.2303 -0.1793 -0.1793 -0.1566 -0.1566 -0.1186 -0.1186 -0.0463 -0.0463 -0.0269 -0.0269 0.0200 0.0200 0.4711 0.4711 0.5351 0.5351 0.5870 0.5870 0.6774 0.6774 0.7999 0.7999 1.0442 1.0442 1.6041 1.6041 1.8871 1.8871 2.5452 2.5452 2.6989 2.6989 2.8156 2.8156 3.0020 3.0020 6.7933 6.7933 7.0120 7.0120 7.1648 7.1648 7.3593 7.3593 7.8192 7.8192 8.0281 8.0281 8.3184 8.3184 8.4793 8.4793 8.7413 8.7413 8.9010 8.9010 9.0080 9.0080 9.3147 9.3147 9.3670 9.3670 9.4285 9.4285 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 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 0.0000 0.0000 k = 0.2500-0.2998 0.3273 ( 14544 PWs) bands (ev): -20.6192 -20.6192 -20.5857 -20.5857 -18.7849 -18.7849 -18.7407 -18.7407 -18.5636 -18.5636 -18.5457 -18.5457 -18.3523 -18.3523 -18.3312 -18.3312 -17.2860 -17.2860 -17.2541 -17.2541 -17.2480 -17.2480 -17.2215 -17.2215 -16.2569 -16.2569 -16.2255 -16.2255 -10.2621 -10.2621 -10.2324 -10.2324 -9.1438 -9.1438 -9.1232 -9.1232 -8.5398 -8.5398 -8.5151 -8.5151 -7.7721 -7.7721 -7.6766 -7.6766 -5.8052 -5.8052 -5.7779 -5.7779 -5.6474 -5.6474 -5.6198 -5.6198 -5.5400 -5.5400 -5.5278 -5.5278 -4.9925 -4.9925 -4.8845 -4.8845 -3.3361 -3.3361 -3.1990 -3.1990 -3.1888 -3.1888 -3.1295 -3.1295 -3.0670 -3.0670 -3.0194 -3.0194 -2.2839 -2.2839 -2.0245 -2.0245 -1.7586 -1.7586 -1.6714 -1.6714 -1.5923 -1.5923 -1.3877 -1.3877 -1.3543 -1.3543 -1.1740 -1.1740 -0.7428 -0.7428 -0.6979 -0.6979 -0.6342 -0.6342 -0.5535 -0.5535 -0.3517 -0.3517 -0.2627 -0.2627 -0.1698 -0.1698 -0.1599 -0.1599 -0.0971 -0.0971 -0.0439 -0.0439 -0.0340 -0.0340 0.0469 0.0469 0.4754 0.4754 0.5179 0.5179 0.6070 0.6070 0.7212 0.7212 0.9143 0.9143 1.0553 1.0553 1.6812 1.6812 1.8622 1.8622 2.5869 2.5869 2.6918 2.6918 2.8214 2.8214 3.0279 3.0279 6.7989 6.7989 6.9272 6.9272 6.9910 6.9910 7.2027 7.2027 7.5803 7.5803 7.7811 7.7811 8.0107 8.0107 8.3520 8.3520 8.7365 8.7365 8.9613 8.9613 9.0898 9.0898 9.2138 9.2138 9.6380 9.6380 9.7808 9.7808 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 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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 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 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9.5248 9.6847 9.6847 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 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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 0.0000 0.0000 k =-0.5000 0.2803-0.3923 ( 14564 PWs) bands (ev): -20.6030 -20.6030 -20.6006 -20.6006 -18.7724 -18.7724 -18.7534 -18.7534 -18.5673 -18.5673 -18.5437 -18.5437 -18.3574 -18.3574 -18.3276 -18.3276 -17.2865 -17.2865 -17.2552 -17.2552 -17.2449 -17.2449 -17.2233 -17.2233 -16.2498 -16.2498 -16.2314 -16.2314 -10.2733 -10.2733 -10.2343 -10.2343 -9.1468 -9.1468 -9.1089 -9.1089 -8.5438 -8.5438 -8.5025 -8.5025 -7.7546 -7.7546 -7.6753 -7.6753 -5.8107 -5.8107 -5.7757 -5.7757 -5.6510 -5.6510 -5.6153 -5.6153 -5.5364 -5.5364 -5.5204 -5.5204 -4.9519 -4.9519 -4.9216 -4.9216 -3.3025 -3.3025 -3.2686 -3.2686 -3.1536 -3.1536 -3.1000 -3.1000 -3.0377 -3.0377 -3.0210 -3.0210 -2.2244 -2.2244 -2.1692 -2.1692 -1.8376 -1.8376 -1.6570 -1.6570 -1.5774 -1.5774 -1.5048 -1.5048 -1.3377 -1.3377 -1.1733 -1.1733 -0.8004 -0.8004 -0.7088 -0.7088 -0.6025 -0.6025 -0.4602 -0.4602 -0.3725 -0.3725 -0.2611 -0.2611 -0.2283 -0.2283 -0.1739 -0.1739 -0.1215 -0.1215 -0.0524 -0.0524 -0.0238 -0.0238 0.0501 0.0501 0.5160 0.5160 0.5429 0.5429 0.6272 0.6272 0.7217 0.7217 1.0053 1.0053 1.0586 1.0586 1.5721 1.5721 1.8147 1.8147 2.5772 2.5772 2.7758 2.7758 2.8955 2.8955 3.0731 3.0731 6.8920 6.8920 6.9765 6.9765 7.0766 7.0766 7.1484 7.1484 7.6640 7.6640 7.7551 7.7551 8.1916 8.1916 8.3601 8.3601 8.6150 8.6150 8.9454 8.9454 9.1256 9.1256 9.2076 9.2076 9.4970 9.4970 9.8601 9.8601 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 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 0.0000 0.0000 the Fermi energy is 6.1423 ev ! total energy = -608.35981745 Ry Harris-Foulkes estimate = -608.35981745 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -473.93103609 Ry hartree contribution = 298.56567389 Ry xc contribution = -154.30443536 Ry ewald contribution = -278.69001989 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file P4SeO7.save init_run : 15.27s CPU 9.57s WALL ( 1 calls) electrons : 638.73s CPU 456.84s WALL ( 1 calls) Called by init_run: wfcinit : 12.65s CPU 7.72s WALL ( 1 calls) potinit : 0.39s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 514.97s CPU 391.13s WALL ( 18 calls) sum_band : 110.83s CPU 58.14s WALL ( 18 calls) v_of_rho : 0.50s CPU 0.26s WALL ( 19 calls) v_h : 0.04s CPU 0.02s WALL ( 19 calls) v_xc : 0.46s CPU 0.24s WALL ( 19 calls) newd : 12.01s CPU 7.08s WALL ( 19 calls) mix_rho : 0.46s CPU 0.24s WALL ( 18 calls) Called by c_bands: init_us_2 : 2.77s CPU 1.45s WALL ( 703 calls) cegterg : 483.61s CPU 374.88s WALL ( 342 calls) Called by sum_band: sum_band:bec : 13.69s CPU 6.95s WALL ( 342 calls) addusdens : 5.90s CPU 3.96s WALL ( 18 calls) Called by *egterg: h_psi : 294.69s CPU 192.42s WALL ( 1564 calls) s_psi : 37.64s CPU 32.60s WALL ( 1564 calls) g_psi : 0.53s CPU 0.55s WALL ( 1203 calls) cdiaghg : 90.70s CPU 91.10s WALL ( 1545 calls) cegterg:over : 22.34s CPU 22.36s WALL ( 1203 calls) cegterg:upda : 19.58s CPU 19.02s WALL ( 1203 calls) cegterg:last : 6.39s CPU 6.46s WALL ( 342 calls) cdiaghg:chol : 5.86s CPU 5.94s WALL ( 1545 calls) cdiaghg:inve : 4.40s CPU 4.47s WALL ( 1545 calls) cdiaghg:para : 8.52s CPU 8.49s WALL ( 3090 calls) Called by h_psi: h_psi:vloc : 208.14s CPU 127.65s WALL ( 1564 calls) h_psi:vnl : 84.18s CPU 63.06s WALL ( 1564 calls) add_vuspsi : 40.44s CPU 31.20s WALL ( 1564 calls) General routines calbec : 70.62s CPU 45.55s WALL ( 1906 calls) fft : 1.19s CPU 0.65s WALL ( 573 calls) ffts : 0.19s CPU 0.10s WALL ( 148 calls) fftw : 245.38s CPU 143.87s WALL ( 758480 calls) interpolate : 0.47s CPU 0.24s WALL ( 148 calls) Parallel routines fft_scatter : 95.08s CPU 62.87s WALL ( 759201 calls) PWSCF : 11m 2.40s CPU 8m11.90s WALL This run was terminated on: 1:45:53 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=