Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:49 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 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized 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 140 33 9 28252 3255 497 Max 141 34 10 28273 3314 518 Sum 5065 1201 349 1017357 118091 18283 bravais-lattice index = 14 lattice parameter (alat) = 9.9834 a.u. unit-cell volume = 3730.7690 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 176.00 number of Kohn-Sham states= 212 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 9.983422 celldm(2)= 1.000000 celldm(3)= 3.749385 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 3.749385 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.266710 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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. # 2 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 Cd 12.00 112.41100 Cd( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.8746924 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.8746924 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.0889035), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.0889035), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0889035), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2500000 0.0889035), wk = 0.0833333 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.0889035), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.0889035), wk = 0.0416667 k( 13) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( -0.2500000 0.2500000 -0.0889035), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 k( 13) = ( -0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( -0.2500000 0.2500000 -0.3333333), wk = 0.0833333 Dense grid: 1017357 G-vectors FFT dimensions: ( 81, 81, 320) Smooth grid: 118091 G-vectors FFT dimensions: ( 40, 40, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.73 Mb ( 844, 212) NL pseudopotentials 5.25 Mb ( 422, 816) Each V/rho on FFT grid 0.90 Mb ( 59049) Each G-vector array 0.22 Mb ( 28252) G-vector shells 0.10 Mb ( 13491) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.92 Mb ( 844, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 5.28 Mb ( 816, 2, 212) Arrays for rho mixing 7.21 Mb ( 59049, 8) Initial potential from superposition of free atoms starting charge 175.96654, renormalised to 176.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 17.6 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 4.5 total cpu time spent up to now is 101.6 secs total energy = -1027.49711025 Ry Harris-Foulkes estimate = -1027.72466309 Ry estimated scf accuracy < 0.54152400 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 2.1 total cpu time spent up to now is 135.2 secs total energy = -1027.54880816 Ry Harris-Foulkes estimate = -1027.59597986 Ry estimated scf accuracy < 0.07646788 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 6.0 total cpu time spent up to now is 199.8 secs total energy = -1027.57724230 Ry Harris-Foulkes estimate = -1027.59137300 Ry estimated scf accuracy < 0.02613161 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 3.0 total cpu time spent up to now is 238.2 secs total energy = -1027.58325178 Ry Harris-Foulkes estimate = -1027.58405465 Ry estimated scf accuracy < 0.00156091 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-07, avg # of iterations = 3.6 total cpu time spent up to now is 276.6 secs total energy = -1027.58374810 Ry Harris-Foulkes estimate = -1027.58380142 Ry estimated scf accuracy < 0.00014244 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.09E-08, avg # of iterations = 3.0 total cpu time spent up to now is 313.0 secs total energy = -1027.58378643 Ry Harris-Foulkes estimate = -1027.58379011 Ry estimated scf accuracy < 0.00000870 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-09, avg # of iterations = 3.3 total cpu time spent up to now is 355.4 secs total energy = -1027.58378950 Ry Harris-Foulkes estimate = -1027.58379106 Ry estimated scf accuracy < 0.00000351 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-09, avg # of iterations = 3.0 total cpu time spent up to now is 388.5 secs total energy = -1027.58379009 Ry Harris-Foulkes estimate = -1027.58379057 Ry estimated scf accuracy < 0.00000128 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 421.7 secs total energy = -1027.58379038 Ry Harris-Foulkes estimate = -1027.58379046 Ry estimated scf accuracy < 0.00000031 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-10, avg # of iterations = 2.7 total cpu time spent up to now is 453.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14685 PWs) bands (ev): -6.4627 -6.4627 -6.3457 -6.3457 -6.3451 -6.3451 -6.2109 -6.2109 -4.4870 -4.4870 -4.4816 -4.4816 -4.4734 -4.4734 -4.4655 -4.4655 -3.7898 -3.7898 -3.7098 -3.7098 -3.6988 -3.6988 -3.6320 -3.6320 -2.8721 -2.8721 -2.8024 -2.8024 -2.7360 -2.7360 -2.6367 -2.6367 -2.3328 -2.3328 -2.3299 -2.3299 -2.3158 -2.3158 -2.2997 -2.2997 -2.2833 -2.2833 -2.2677 -2.2677 -2.2565 -2.2565 -2.2295 -2.2295 -2.0784 -2.0784 -1.9991 -1.9991 -1.9957 -1.9957 -1.9652 -1.9652 -1.9022 -1.9022 -1.8139 -1.8139 -1.7365 -1.7365 -1.7206 -1.7206 -1.6965 -1.6965 -1.6803 -1.6803 -1.6709 -1.6709 -1.6533 -1.6533 -1.6325 -1.6325 -1.6291 -1.6291 -1.5844 -1.5844 -1.5746 -1.5746 -1.5739 -1.5739 -1.5476 -1.5476 -1.5341 -1.5341 -1.5288 -1.5288 -1.4888 -1.4888 -1.3599 -1.3599 -1.3351 -1.3351 -1.1663 -1.1663 -1.1301 -1.1301 -1.0537 -1.0537 -1.0091 -1.0091 -0.9438 -0.9438 -0.4223 -0.4223 -0.1305 -0.1305 -0.1115 -0.1115 0.3906 0.3906 1.4001 1.4001 1.4242 1.4242 1.4270 1.4270 1.6924 1.6924 1.8745 1.8745 2.4540 2.4540 2.4582 2.4582 2.5742 2.5742 2.6095 2.6095 2.9003 2.9003 2.9179 2.9179 3.6680 3.6680 3.8802 3.8802 3.8972 3.8972 4.2785 4.2785 4.2825 4.2825 4.3425 4.3425 4.4090 4.4090 4.4108 4.4108 4.4429 4.4429 4.4957 4.4957 4.6485 4.6485 4.6738 4.6738 4.7735 4.7735 4.9992 4.9992 5.2931 5.2931 5.3137 5.3137 5.6746 5.6746 5.6800 5.6800 5.7955 5.7955 5.8400 5.8400 6.1712 6.1712 7.4226 7.4226 7.5653 7.5653 7.6483 7.6483 7.6533 7.6533 7.8342 7.8342 7.8516 7.8516 7.8734 7.8734 7.9718 7.9718 8.7850 8.7850 9.2776 9.2776 9.4447 9.4447 9.4530 9.4530 9.4657 9.4657 9.6794 9.6795 9.6808 9.6808 9.7949 9.7949 10.0598 10.0598 10.2358 10.2368 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0889 ( 14758 PWs) bands (ev): -6.4480 -6.4477 -6.4061 -6.4056 -6.2810 -6.2804 -6.2303 -6.2300 -4.4870 -4.4852 -4.4838 -4.4785 -4.4761 -4.4698 -4.4689 -4.4654 -3.7805 -3.7747 -3.7503 -3.7405 -3.6712 -3.6617 -3.6436 -3.6381 -2.8750 -2.8509 -2.8439 -2.7958 -2.7384 -2.6768 -2.6756 -2.6377 -2.3335 -2.3301 -2.3267 -2.3206 -2.3182 -2.3088 -2.2948 -2.2917 -2.2906 -2.2832 -2.2791 -2.2788 -2.2594 -2.2582 -2.2553 -2.2382 -2.0772 -2.0272 -2.0113 -2.0016 -1.9925 -1.9807 -1.9545 -1.9482 -1.9162 -1.8787 -1.8491 -1.8266 -1.7750 -1.7342 -1.7161 -1.7103 -1.7002 -1.6914 -1.6880 -1.6774 -1.6573 -1.6554 -1.6484 -1.6437 -1.6382 -1.6363 -1.6360 -1.6190 -1.6066 -1.6015 -1.5780 -1.5702 -1.5662 -1.5607 -1.5604 -1.5465 -1.5316 -1.5295 -1.5243 -1.5215 -1.4881 -1.4691 -1.4461 -1.4172 -1.2620 -1.2493 -1.1907 -1.1890 -1.1252 -1.1079 -1.0951 -1.0634 -1.0094 -0.9692 -0.9635 -0.9407 -0.3971 -0.3833 -0.3007 -0.2804 0.0921 0.1058 0.3002 0.3072 1.4001 1.4024 1.4056 1.4088 1.4716 1.4724 1.5704 1.5728 2.0532 2.0579 2.2878 2.2887 2.5483 2.5535 2.5949 2.5978 2.6087 2.6114 2.7147 2.7241 3.1544 3.1761 3.4423 3.4639 3.9771 3.9810 4.0741 4.0905 4.1996 4.2134 4.2419 4.2457 4.3354 4.3423 4.3464 4.3490 4.4194 4.4254 4.4316 4.4399 4.4843 4.4903 4.5112 4.5289 4.7466 4.7502 4.7654 4.7707 5.0386 5.0419 5.1345 5.1444 5.5522 5.5723 5.7259 5.7261 5.7284 5.7370 5.7693 5.7852 5.8060 5.8066 6.0348 6.0404 7.4491 7.4532 7.5327 7.5397 7.6088 7.6163 7.6990 7.7063 7.8247 7.8351 7.8671 7.8713 7.8813 7.9057 7.9193 7.9341 8.8946 8.9080 9.1620 9.1763 9.3167 9.3208 9.4354 9.4430 9.5689 9.5720 9.6815 9.6874 9.7720 9.7782 9.8228 9.8284 10.0688 10.0903 10.1102 10.1233 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 14760 PWs) bands (ev): -6.2978 -6.2970 -6.2296 -6.2285 -6.1514 -6.1506 -6.0718 -6.0709 -4.9367 -4.9348 -4.9337 -4.9309 -4.5588 -4.5588 -4.5581 -4.5580 -3.7822 -3.7811 -3.7642 -3.7591 -3.3794 -3.3678 -3.3498 -3.3444 -2.8844 -2.8834 -2.8447 -2.8263 -2.7871 -2.7730 -2.7259 -2.6991 -2.3507 -2.3344 -2.3339 -2.3205 -2.3044 -2.3037 -2.3023 -2.2931 -2.2742 -2.2633 -2.2558 -2.2531 -2.2167 -2.2116 -2.2023 -2.1635 -2.0958 -2.0867 -2.0645 -2.0353 -2.0333 -2.0161 -1.9846 -1.9738 -1.9629 -1.8499 -1.8442 -1.8242 -1.8163 -1.7707 -1.7647 -1.7139 -1.7128 -1.7027 -1.6831 -1.6771 -1.6626 -1.6519 -1.6512 -1.6445 -1.6394 -1.6122 -1.6112 -1.6047 -1.5904 -1.5847 -1.5758 -1.5544 -1.5524 -1.5504 -1.5391 -1.5258 -1.5174 -1.5034 -1.4942 -1.4938 -1.4842 -1.4459 -1.4279 -1.4044 -1.3450 -1.3370 -1.3013 -1.2940 -1.2871 -1.2762 -1.2361 -1.2070 -1.0131 -0.9601 -0.9574 -0.8647 -0.3751 -0.3281 -0.2597 -0.2390 0.1338 0.1646 0.4049 0.4306 1.5262 1.5359 1.5854 1.5864 1.5964 1.6003 1.7034 1.7079 2.1054 2.1063 2.2617 2.2624 2.2932 2.3007 2.3799 2.3896 2.5355 2.5398 2.9241 2.9285 3.0030 3.0220 3.4255 3.4422 3.6387 3.6566 3.6648 3.6742 3.7098 3.7214 3.7963 3.7990 3.8667 3.8815 4.1174 4.1277 4.3289 4.3345 4.4575 4.4575 4.6543 4.6610 4.7164 4.7452 4.7543 4.7679 4.8306 4.8545 4.9327 4.9543 4.9936 4.9959 5.2303 5.2396 5.6022 5.6129 5.8210 5.8332 6.0204 6.0397 6.0916 6.0953 6.2528 6.2740 7.8707 7.8837 7.9677 7.9811 8.0690 8.0803 8.1053 8.1215 8.1384 8.1495 8.4524 8.4581 8.8397 8.8398 8.8466 8.8521 9.0942 9.1020 9.2621 9.2653 9.3377 9.3496 9.5984 9.6044 9.6717 9.6831 9.8300 9.8466 9.8708 9.8718 9.9010 9.9129 9.9553 9.9697 10.1176 10.1306 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.0889 ( 14755 PWs) bands (ev): -6.2860 -6.2850 -6.2548 -6.2538 -6.1234 -6.1225 -6.0865 -6.0856 -4.9360 -4.9345 -4.9337 -4.9319 -4.5588 -4.5588 -4.5581 -4.5580 -3.7778 -3.7757 -3.7687 -3.7646 -3.3765 -3.3707 -3.3483 -3.3457 -2.8860 -2.8706 -2.8620 -2.8293 -2.7862 -2.7474 -2.7354 -2.7075 -2.3455 -2.3368 -2.3307 -2.3230 -2.3111 -2.3056 -2.2947 -2.2933 -2.2757 -2.2674 -2.2526 -2.2508 -2.2224 -2.2202 -2.1969 -2.1815 -2.0955 -2.0735 -2.0414 -2.0343 -2.0292 -2.0086 -1.9813 -1.9719 -1.9576 -1.8946 -1.8468 -1.8383 -1.7973 -1.7760 -1.7443 -1.7203 -1.7098 -1.7033 -1.6859 -1.6779 -1.6635 -1.6578 -1.6520 -1.6478 -1.6302 -1.6195 -1.6017 -1.5990 -1.5903 -1.5882 -1.5656 -1.5622 -1.5587 -1.5400 -1.5351 -1.5313 -1.5184 -1.5099 -1.4988 -1.4936 -1.4716 -1.4522 -1.4265 -1.4120 -1.3397 -1.3322 -1.3122 -1.3027 -1.2701 -1.2586 -1.2474 -1.2245 -0.9998 -0.9749 -0.9330 -0.8887 -0.3513 -0.3156 -0.2870 -0.2641 0.2078 0.2360 0.3416 0.3675 1.5381 1.5455 1.5654 1.5692 1.6160 1.6234 1.6636 1.6679 2.1702 2.1730 2.2406 2.2429 2.3136 2.3231 2.3619 2.3714 2.5768 2.5803 2.7275 2.7313 3.2040 3.2155 3.3645 3.3789 3.6377 3.6501 3.6618 3.6644 3.7685 3.7751 3.8362 3.8484 3.8843 3.8866 4.0673 4.0756 4.2671 4.2766 4.3705 4.3787 4.6481 4.6569 4.6664 4.6712 4.8156 4.8304 4.8884 4.9057 4.9667 4.9890 5.0144 5.0318 5.2817 5.2907 5.4863 5.4912 5.9057 5.9164 6.0023 6.0097 6.1224 6.1376 6.2081 6.2297 7.8876 7.8989 7.9409 7.9528 8.0270 8.0421 8.0730 8.0863 8.2688 8.2788 8.4329 8.4415 8.8275 8.8371 8.8417 8.8490 9.0765 9.0895 9.1567 9.1710 9.4462 9.4538 9.6176 9.6205 9.6810 9.6889 9.7481 9.7578 9.8701 9.8932 9.9363 9.9581 9.9862 9.9953 10.0494 10.0807 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 14820 PWs) bands (ev): -6.0897 -6.0897 -6.0895 -6.0895 -5.6236 -5.6236 -5.6222 -5.6222 -5.6216 -5.6216 -5.6203 -5.6203 -4.6890 -4.6890 -4.6886 -4.6886 -3.8069 -3.8069 -3.8064 -3.8064 -3.0210 -3.0210 -3.0127 -3.0127 -2.9823 -2.9823 -2.9704 -2.9704 -2.8190 -2.8190 -2.8104 -2.8104 -2.3392 -2.3392 -2.3349 -2.3349 -2.2776 -2.2776 -2.2768 -2.2768 -2.2538 -2.2538 -2.2351 -2.2351 -2.1683 -2.1683 -2.1568 -2.1568 -2.1218 -2.1218 -2.0948 -2.0948 -2.0276 -2.0276 -1.9913 -1.9913 -1.9119 -1.9119 -1.8805 -1.8805 -1.8192 -1.8192 -1.8169 -1.8169 -1.7005 -1.7005 -1.6944 -1.6944 -1.6492 -1.6492 -1.6270 -1.6270 -1.6186 -1.6186 -1.5826 -1.5826 -1.5560 -1.5560 -1.5514 -1.5514 -1.5260 -1.5260 -1.5222 -1.5222 -1.5026 -1.5026 -1.4992 -1.4992 -1.4702 -1.4702 -1.4598 -1.4598 -1.4230 -1.4230 -1.4218 -1.4218 -1.2908 -1.2908 -1.2896 -1.2896 -0.7528 -0.7528 -0.6919 -0.6919 -0.6371 -0.6371 -0.5717 -0.5717 0.4573 0.4573 0.4608 0.4608 1.7792 1.7792 1.7859 1.7859 1.8266 1.8266 1.8319 1.8319 2.1020 2.1020 2.1072 2.1072 2.2129 2.2129 2.2227 2.2227 2.7801 2.7801 2.7913 2.7913 2.9332 2.9332 2.9523 2.9523 3.0181 3.0181 3.0386 3.0386 3.4884 3.4884 3.5058 3.5058 3.7987 3.7987 3.8070 3.8070 4.4039 4.4039 4.4124 4.4124 4.7850 4.7850 4.7913 4.7913 4.8290 4.8290 4.8635 4.8635 5.2767 5.2767 5.2778 5.2778 5.5471 5.5471 5.5541 5.5541 5.7529 5.7529 5.7858 5.7858 6.1035 6.1035 6.1155 6.1155 8.4666 8.4666 8.4794 8.4794 8.5401 8.5401 8.5455 8.5455 8.8263 8.8263 8.8281 8.8281 9.1465 9.1465 9.1548 9.1548 9.4234 9.4234 9.4301 9.4301 9.6453 9.6453 9.6552 9.6552 9.8854 9.8854 9.8910 9.8910 10.1412 10.1412 10.1481 10.1481 10.4637 10.4637 10.4787 10.4787 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0889 ( 14794 PWs) bands (ev): -6.0896 -6.0896 -6.0895 -6.0895 -5.6262 -5.6262 -5.6260 -5.6260 -5.6178 -5.6178 -5.6176 -5.6176 -4.6890 -4.6890 -4.6888 -4.6888 -3.8067 -3.8067 -3.8065 -3.8065 -3.0192 -3.0192 -3.0151 -3.0151 -2.9791 -2.9791 -2.9732 -2.9732 -2.8167 -2.8167 -2.8125 -2.8125 -2.3374 -2.3374 -2.3348 -2.3348 -2.2837 -2.2837 -2.2765 -2.2765 -2.2498 -2.2498 -2.2366 -2.2366 -2.1683 -2.1683 -2.1596 -2.1596 -2.1104 -2.1104 -2.0959 -2.0959 -2.0243 -2.0243 -2.0056 -2.0056 -1.9005 -1.9005 -1.8848 -1.8847 -1.8210 -1.8210 -1.8174 -1.8174 -1.6991 -1.6991 -1.6959 -1.6959 -1.6454 -1.6453 -1.6361 -1.6361 -1.6046 -1.6046 -1.5884 -1.5884 -1.5573 -1.5572 -1.5536 -1.5536 -1.5275 -1.5275 -1.5218 -1.5217 -1.5059 -1.5059 -1.4941 -1.4941 -1.4700 -1.4700 -1.4576 -1.4576 -1.4290 -1.4290 -1.4235 -1.4234 -1.2882 -1.2882 -1.2852 -1.2852 -0.7499 -0.7499 -0.7251 -0.7251 -0.6024 -0.6024 -0.5756 -0.5756 0.4568 0.4568 0.4585 0.4585 1.7809 1.7809 1.7843 1.7843 1.8283 1.8283 1.8310 1.8310 2.0948 2.0948 2.0976 2.0976 2.2236 2.2236 2.2283 2.2283 2.7939 2.7939 2.8011 2.8011 2.9020 2.9020 2.9093 2.9093 3.0889 3.0889 3.0980 3.0980 3.3894 3.3894 3.3984 3.3984 3.8974 3.8974 3.9028 3.9028 4.3715 4.3715 4.3770 4.3770 4.7806 4.7806 4.7967 4.7967 4.8092 4.8092 4.8344 4.8344 5.3042 5.3042 5.3061 5.3061 5.5346 5.5346 5.5379 5.5379 5.8234 5.8234 5.8474 5.8474 6.0417 6.0417 6.0547 6.0547 8.4747 8.4747 8.4830 8.4830 8.5874 8.5874 8.5988 8.5988 8.7442 8.7442 8.7560 8.7560 9.2071 9.2071 9.2134 9.2134 9.4439 9.4439 9.4550 9.4550 9.5527 9.5527 9.5666 9.5666 9.8533 9.8533 9.8556 9.8556 10.2289 10.2289 10.2366 10.2366 10.4894 10.4894 10.4993 10.4994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 14726 PWs) bands (ev): -6.1350 -6.1337 -6.0572 -6.0568 -6.0426 -6.0421 -5.9587 -5.9577 -4.9932 -4.9872 -4.9811 -4.9801 -4.9252 -4.9245 -4.9176 -4.9094 -3.5210 -3.4909 -3.4723 -3.4667 -3.4252 -3.3744 -3.3612 -3.3465 -2.9055 -2.8974 -2.8888 -2.8488 -2.8342 -2.8072 -2.7835 -2.7341 -2.3422 -2.3326 -2.3225 -2.3124 -2.3064 -2.3005 -2.2798 -2.2702 -2.2549 -2.2489 -2.2206 -2.2165 -2.1868 -2.1784 -2.1617 -2.1406 -2.1169 -2.0932 -2.0784 -2.0569 -2.0401 -2.0306 -1.9970 -1.9783 -1.9721 -1.9127 -1.8549 -1.8286 -1.8029 -1.7907 -1.7695 -1.7493 -1.7152 -1.6942 -1.6777 -1.6723 -1.6574 -1.6456 -1.6408 -1.6270 -1.6237 -1.6156 -1.6120 -1.5973 -1.5748 -1.5681 -1.5617 -1.5498 -1.5449 -1.5386 -1.5208 -1.5089 -1.5045 -1.4834 -1.4776 -1.4712 -1.4467 -1.4297 -1.3983 -1.3883 -1.3659 -1.3606 -1.3020 -1.2969 -1.2905 -1.2882 -1.2645 -1.1930 -1.1806 -1.1804 -1.0994 -1.0710 -0.4261 -0.4100 -0.2806 -0.2390 -0.1422 -0.1352 -0.0344 0.0111 1.1201 1.1215 1.2405 1.2446 1.8016 1.8066 1.9354 1.9390 1.9540 1.9588 2.2549 2.2685 2.2730 2.2789 2.3725 2.3798 2.7999 2.8127 2.9639 2.9662 3.0454 3.0464 3.2435 3.2457 3.2833 3.2908 3.5883 3.5905 3.7148 3.7205 3.7927 3.7932 4.0186 4.0330 4.4152 4.4165 4.4476 4.4503 4.4694 4.4731 4.7737 4.7817 4.8542 4.8561 4.9519 4.9565 5.0933 5.1106 5.2064 5.2117 5.2639 5.2661 5.5445 5.5459 5.5483 5.5610 5.8397 5.8635 5.8636 5.8902 5.9010 5.9331 6.2641 6.2846 7.8557 7.8620 7.8629 7.8691 8.0741 8.0754 8.2269 8.2271 8.6285 8.6381 8.9774 8.9890 9.0205 9.0277 9.1280 9.1399 9.1490 9.1598 9.2052 9.2130 9.3334 9.3471 9.4554 9.4590 9.5296 9.5330 9.8116 9.8201 9.9162 9.9378 10.1566 10.1584 10.2936 10.3094 10.3231 10.3421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.0889 ( 14740 PWs) bands (ev): -6.1241 -6.1228 -6.0938 -6.0927 -6.0048 -6.0041 -5.9713 -5.9704 -4.9907 -4.9864 -4.9837 -4.9826 -4.9232 -4.9202 -4.9192 -4.9126 -3.5126 -3.4901 -3.4862 -3.4763 -3.4013 -3.3729 -3.3661 -3.3526 -2.9064 -2.8990 -2.8825 -2.8565 -2.8325 -2.8096 -2.7692 -2.7442 -2.3385 -2.3312 -2.3248 -2.3206 -2.3030 -2.3004 -2.2769 -2.2716 -2.2525 -2.2456 -2.2268 -2.2247 -2.1872 -2.1832 -2.1558 -2.1460 -2.1029 -2.0852 -2.0691 -2.0559 -2.0410 -2.0305 -2.0019 -1.9834 -1.9632 -1.9364 -1.8478 -1.8350 -1.7968 -1.7877 -1.7659 -1.7541 -1.7128 -1.7032 -1.6754 -1.6658 -1.6598 -1.6511 -1.6404 -1.6301 -1.6198 -1.6162 -1.6002 -1.5948 -1.5853 -1.5753 -1.5591 -1.5534 -1.5367 -1.5324 -1.5202 -1.5144 -1.5004 -1.4901 -1.4786 -1.4766 -1.4400 -1.4270 -1.4040 -1.3934 -1.3523 -1.3479 -1.3139 -1.3042 -1.2869 -1.2775 -1.2647 -1.2298 -1.1732 -1.1591 -1.1000 -1.0832 -0.3913 -0.3757 -0.3173 -0.2928 -0.1129 -0.0841 -0.0589 -0.0172 1.1452 1.1475 1.2039 1.2075 1.8698 1.8728 1.9282 1.9295 1.9768 1.9876 2.1344 2.1466 2.3020 2.3085 2.3464 2.3533 2.8451 2.8563 2.9121 2.9216 3.1147 3.1245 3.1872 3.1901 3.3610 3.3731 3.5262 3.5329 3.7926 3.8014 3.8071 3.8161 4.0256 4.0373 4.2131 4.2228 4.4568 4.4624 4.5423 4.5451 4.7091 4.7230 4.7784 4.7941 5.0313 5.0433 5.0934 5.1155 5.2937 5.3072 5.3238 5.3351 5.5134 5.5249 5.5943 5.6137 5.7037 5.7223 5.8073 5.8183 6.0498 6.0743 6.2033 6.2248 7.8442 7.8480 7.8558 7.8604 8.1298 8.1307 8.2007 8.2019 8.7113 8.7215 8.8864 8.9033 9.0134 9.0268 9.0358 9.0389 9.2051 9.2175 9.2828 9.2860 9.3237 9.3292 9.4284 9.4331 9.5625 9.5676 9.6682 9.6720 10.0515 10.0607 10.1193 10.1270 10.2828 10.2925 10.3574 10.3633 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 14768 PWs) bands (ev): -5.9317 -5.9317 -5.9311 -5.9311 -5.5716 -5.5716 -5.5708 -5.5708 -5.5660 -5.5660 -5.5650 -5.5650 -4.9899 -4.9899 -4.9891 -4.9891 -3.5196 -3.5196 -3.5055 -3.5055 -3.0594 -3.0594 -3.0467 -3.0467 -3.0065 -3.0065 -2.9928 -2.9928 -2.8755 -2.8755 -2.8240 -2.8240 -2.3256 -2.3256 -2.3074 -2.3074 -2.2876 -2.2876 -2.2635 -2.2635 -2.2224 -2.2223 -2.1982 -2.1982 -2.1427 -2.1426 -2.1216 -2.1216 -2.1151 -2.1150 -2.0903 -2.0902 -2.0217 -2.0217 -1.9936 -1.9936 -1.9068 -1.9068 -1.8861 -1.8861 -1.8606 -1.8605 -1.7832 -1.7831 -1.7105 -1.7104 -1.6690 -1.6690 -1.6416 -1.6416 -1.6307 -1.6307 -1.6161 -1.6161 -1.5840 -1.5840 -1.5522 -1.5522 -1.5350 -1.5350 -1.5124 -1.5124 -1.4959 -1.4959 -1.4840 -1.4840 -1.4725 -1.4725 -1.4556 -1.4555 -1.4394 -1.4394 -1.4011 -1.4011 -1.3775 -1.3775 -1.2912 -1.2912 -1.2558 -1.2558 -0.9659 -0.9659 -0.9347 -0.9347 -0.8393 -0.8393 -0.7971 -0.7971 -0.2439 -0.2439 -0.2011 -0.2011 1.2364 1.2364 1.2438 1.2438 1.4829 1.4829 1.4838 1.4838 1.9547 1.9547 1.9674 1.9675 2.4321 2.4321 2.4423 2.4423 2.8152 2.8152 2.8287 2.8287 3.4164 3.4164 3.4281 3.4281 3.4950 3.4950 3.5022 3.5022 3.8689 3.8689 3.8833 3.8833 4.2890 4.2890 4.3053 4.3053 4.4076 4.4076 4.4198 4.4198 4.6735 4.6735 4.6880 4.6880 5.0198 5.0198 5.0293 5.0294 5.3575 5.3575 5.3921 5.3921 5.7325 5.7325 5.7453 5.7453 5.8153 5.8153 5.8307 5.8307 6.0644 6.0644 6.0811 6.0811 8.6723 8.6723 8.6933 8.6933 8.7254 8.7254 8.7344 8.7344 8.9337 8.9337 8.9502 8.9502 8.9911 8.9911 9.0030 9.0030 9.4281 9.4281 9.4453 9.4453 9.6371 9.6371 9.6515 9.6515 9.7994 9.7994 9.8158 9.8158 10.0997 10.0997 10.1133 10.1133 10.2698 10.2698 10.2810 10.2810 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0889 ( 14762 PWs) bands (ev): -5.9317 -5.9317 -5.9311 -5.9311 -5.5729 -5.5729 -5.5725 -5.5725 -5.5642 -5.5642 -5.5638 -5.5638 -4.9898 -4.9898 -4.9893 -4.9893 -3.5195 -3.5195 -3.5055 -3.5055 -3.0571 -3.0571 -3.0502 -3.0502 -3.0030 -3.0030 -2.9961 -2.9961 -2.8732 -2.8732 -2.8254 -2.8254 -2.3205 -2.3205 -2.3114 -2.3114 -2.2831 -2.2831 -2.2709 -2.2709 -2.2160 -2.2159 -2.2028 -2.2028 -2.1443 -2.1443 -2.1243 -2.1243 -2.1101 -2.1101 -2.0878 -2.0877 -2.0275 -2.0275 -1.9908 -1.9908 -1.9009 -1.9008 -1.8906 -1.8906 -1.8617 -1.8617 -1.7838 -1.7838 -1.7062 -1.7062 -1.6706 -1.6705 -1.6462 -1.6461 -1.6280 -1.6280 -1.6168 -1.6168 -1.5858 -1.5858 -1.5491 -1.5491 -1.5317 -1.5317 -1.5194 -1.5194 -1.4922 -1.4922 -1.4858 -1.4857 -1.4722 -1.4722 -1.4521 -1.4521 -1.4416 -1.4415 -1.3999 -1.3999 -1.3858 -1.3858 -1.2838 -1.2838 -1.2596 -1.2596 -0.9651 -0.9651 -0.9400 -0.9400 -0.8275 -0.8275 -0.7967 -0.7967 -0.2467 -0.2467 -0.2046 -0.2046 1.2598 1.2598 1.2681 1.2681 1.4268 1.4268 1.4284 1.4284 2.0631 2.0631 2.0726 2.0726 2.3202 2.3202 2.3293 2.3293 2.9111 2.9111 2.9257 2.9257 3.2501 3.2501 3.2554 3.2554 3.5867 3.5867 3.5961 3.5961 3.8594 3.8595 3.8732 3.8732 4.3003 4.3003 4.3103 4.3103 4.4755 4.4755 4.4861 4.4861 4.7233 4.7233 4.7337 4.7337 4.9281 4.9281 4.9368 4.9368 5.3875 5.3875 5.4131 5.4131 5.5768 5.5768 5.5937 5.5937 5.9363 5.9363 5.9477 5.9477 6.0740 6.0740 6.0859 6.0859 8.6797 8.6797 8.6905 8.6905 8.7351 8.7351 8.7442 8.7442 8.9350 8.9350 8.9540 8.9541 8.9866 8.9866 8.9959 8.9959 9.4628 9.4628 9.4765 9.4765 9.5880 9.5880 9.6001 9.6001 9.7784 9.7784 9.7877 9.7877 10.1618 10.1618 10.1728 10.1729 10.2783 10.2783 10.2853 10.2853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 14724 PWs) bands (ev): -5.5525 -5.5525 -5.5525 -5.5525 -5.5381 -5.5381 -5.5381 -5.5381 -5.4823 -5.4823 -5.4823 -5.4823 -5.4672 -5.4672 -5.4672 -5.4672 -3.1781 -3.1781 -3.1781 -3.1781 -3.1089 -3.1089 -3.1089 -3.1089 -3.0013 -3.0013 -3.0013 -3.0013 -2.9614 -2.9614 -2.9614 -2.9614 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5.5909 5.6914 5.6914 5.6914 5.6914 6.2053 6.2053 6.2053 6.2053 6.2592 6.2592 6.2592 6.2592 7.8533 7.8533 7.8533 7.8533 8.4656 8.4656 8.4656 8.4656 8.6345 8.6345 8.6345 8.6345 8.7753 8.7753 8.7753 8.7753 9.4735 9.4735 9.4735 9.4735 9.7760 9.7760 9.7760 9.7760 10.2656 10.2656 10.2656 10.2656 10.3413 10.3413 10.3413 10.3413 10.4088 10.4089 10.4089 10.4089 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0889 ( 14764 PWs) bands (ev): -5.5504 -5.5504 -5.5490 -5.5490 -5.5421 -5.5421 -5.5419 -5.5419 -5.4784 -5.4784 -5.4779 -5.4779 -5.4709 -5.4709 -5.4695 -5.4695 -3.1816 -3.1816 -3.1616 -3.1616 -3.1334 -3.1334 -3.1058 -3.1058 -2.9939 -2.9939 -2.9856 -2.9856 -2.9705 -2.9705 -2.9672 -2.9672 -2.2977 -2.2976 -2.2947 -2.2947 -2.2839 -2.2839 -2.2797 -2.2797 -2.1391 -2.1391 -2.1236 -2.1235 -2.1058 -2.1058 -2.0833 -2.0833 -2.0564 -2.0564 -2.0357 -2.0356 -2.0120 -2.0120 -2.0048 -2.0048 -1.9474 -1.9474 -1.9176 -1.9176 -1.8721 -1.8720 -1.7980 -1.7980 -1.6776 -1.6776 -1.6596 -1.6596 -1.6562 -1.6562 -1.6409 -1.6408 -1.5355 -1.5355 -1.5334 -1.5333 -1.5260 -1.5260 -1.5096 -1.5095 -1.4897 -1.4897 -1.4587 -1.4587 -1.4237 -1.4237 -1.4216 -1.4215 -1.3775 -1.3775 -1.3753 -1.3753 -1.3528 -1.3528 -1.3364 -1.3363 -1.2816 -1.2816 -1.2779 -1.2779 -1.2711 -1.2711 -1.2601 -1.2601 -1.0759 -1.0759 -1.0506 -1.0505 -0.9456 -0.9456 -0.9371 -0.9371 1.2104 1.2104 1.2111 1.2111 1.3337 1.3337 1.3351 1.3351 2.1662 2.1662 2.1676 2.1676 2.4014 2.4014 2.4031 2.4032 2.5839 2.5839 2.5867 2.5867 2.7887 2.7887 2.7931 2.7931 3.7284 3.7284 3.7300 3.7300 4.0164 4.0164 4.0171 4.0171 4.5123 4.5123 4.5187 4.5187 4.6914 4.6914 4.7023 4.7023 5.5096 5.5096 5.5269 5.5269 5.5292 5.5292 5.5368 5.5368 5.7824 5.7824 5.7888 5.7888 5.8222 5.8223 5.8236 5.8236 6.0830 6.0830 6.0876 6.0876 6.1007 6.1007 6.1014 6.1014 8.0272 8.0272 8.0280 8.0280 8.3223 8.3223 8.3241 8.3241 8.6812 8.6812 8.6840 8.6840 8.7465 8.7465 8.7478 8.7478 9.5192 9.5192 9.5238 9.5238 9.6598 9.6598 9.6637 9.6637 10.2846 10.2847 10.2876 10.2876 10.3247 10.3247 10.3330 10.3330 10.5041 10.5042 10.5055 10.5055 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500 0.0000 ( 14726 PWs) bands (ev): -6.1350 -6.1337 -6.0572 -6.0568 -6.0426 -6.0421 -5.9587 -5.9577 -4.9932 -4.9872 -4.9811 -4.9801 -4.9252 -4.9245 -4.9176 -4.9094 -3.5210 -3.4909 -3.4723 -3.4667 -3.4252 -3.3744 -3.3612 -3.3465 -2.9055 -2.8974 -2.8888 -2.8488 -2.8342 -2.8072 -2.7835 -2.7341 -2.3422 -2.3326 -2.3225 -2.3124 -2.3064 -2.3005 -2.2798 -2.2702 -2.2549 -2.2489 -2.2206 -2.2166 -2.1868 -2.1784 -2.1616 -2.1406 -2.1170 -2.0932 -2.0783 -2.0569 -2.0401 -2.0306 -1.9971 -1.9783 -1.9721 -1.9126 -1.8549 -1.8286 -1.8029 -1.7907 -1.7695 -1.7493 -1.7152 -1.6942 -1.6778 -1.6723 -1.6575 -1.6456 -1.6408 -1.6270 -1.6237 -1.6156 -1.6120 -1.5973 -1.5748 -1.5681 -1.5616 -1.5497 -1.5450 -1.5386 -1.5208 -1.5088 -1.5044 -1.4834 -1.4777 -1.4712 -1.4467 -1.4297 -1.3983 -1.3883 -1.3659 -1.3606 -1.3020 -1.2969 -1.2905 -1.2882 -1.2645 -1.1930 -1.1806 -1.1804 -1.0994 -1.0710 -0.4261 -0.4100 -0.2806 -0.2390 -0.1422 -0.1352 -0.0344 0.0111 1.1201 1.1215 1.2405 1.2446 1.8016 1.8066 1.9354 1.9390 1.9540 1.9588 2.2549 2.2685 2.2730 2.2789 2.3725 2.3798 2.7999 2.8127 2.9639 2.9662 3.0454 3.0464 3.2435 3.2457 3.2833 3.2908 3.5883 3.5905 3.7148 3.7205 3.7927 3.7932 4.0185 4.0330 4.4152 4.4165 4.4476 4.4503 4.4694 4.4731 4.7738 4.7817 4.8542 4.8561 4.9519 4.9565 5.0933 5.1106 5.2064 5.2117 5.2639 5.2661 5.5445 5.5459 5.5483 5.5610 5.8397 5.8635 5.8636 5.8902 5.9010 5.9331 6.2641 6.2846 7.8557 7.8620 7.8629 7.8691 8.0741 8.0754 8.2269 8.2271 8.6285 8.6381 8.9774 8.9890 9.0205 9.0277 9.1280 9.1399 9.1490 9.1598 9.2052 9.2130 9.3334 9.3471 9.4554 9.4590 9.5296 9.5330 9.8115 9.8201 9.9162 9.9378 10.1566 10.1584 10.2936 10.3094 10.3232 10.3421 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2500-0.0889 ( 14740 PWs) bands (ev): -6.1241 -6.1228 -6.0938 -6.0927 -6.0048 -6.0041 -5.9713 -5.9704 -4.9907 -4.9864 -4.9837 -4.9826 -4.9232 -4.9202 -4.9192 -4.9126 -3.5126 -3.4901 -3.4862 -3.4763 -3.4013 -3.3729 -3.3661 -3.3526 -2.9064 -2.8990 -2.8825 -2.8565 -2.8325 -2.8095 -2.7692 -2.7442 -2.3385 -2.3312 -2.3248 -2.3205 -2.3030 -2.3004 -2.2769 -2.2716 -2.2526 -2.2457 -2.2268 -2.2247 -2.1872 -2.1832 -2.1558 -2.1459 -2.1029 -2.0852 -2.0691 -2.0559 -2.0410 -2.0306 -2.0020 -1.9835 -1.9632 -1.9364 -1.8478 -1.8350 -1.7968 -1.7877 -1.7659 -1.7541 -1.7128 -1.7031 -1.6754 -1.6657 -1.6598 -1.6511 -1.6404 -1.6301 -1.6198 -1.6162 -1.6002 -1.5948 -1.5853 -1.5752 -1.5591 -1.5534 -1.5367 -1.5324 -1.5202 -1.5144 -1.5004 -1.4901 -1.4786 -1.4767 -1.4400 -1.4270 -1.4040 -1.3934 -1.3523 -1.3479 -1.3139 -1.3042 -1.2869 -1.2775 -1.2647 -1.2298 -1.1731 -1.1590 -1.1000 -1.0832 -0.3913 -0.3757 -0.3173 -0.2928 -0.1129 -0.0841 -0.0589 -0.0172 1.1452 1.1475 1.2039 1.2075 1.8698 1.8728 1.9282 1.9296 1.9768 1.9876 2.1344 2.1466 2.3020 2.3085 2.3464 2.3533 2.8451 2.8562 2.9121 2.9216 3.1147 3.1245 3.1872 3.1901 3.3610 3.3731 3.5262 3.5329 3.7926 3.8014 3.8071 3.8161 4.0256 4.0373 4.2131 4.2228 4.4568 4.4624 4.5423 4.5451 4.7091 4.7230 4.7784 4.7941 5.0313 5.0433 5.0934 5.1155 5.2937 5.3072 5.3238 5.3351 5.5134 5.5249 5.5943 5.6137 5.7037 5.7223 5.8073 5.8183 6.0498 6.0743 6.2033 6.2248 7.8442 7.8480 7.8558 7.8604 8.1298 8.1307 8.2007 8.2019 8.7113 8.7215 8.8864 8.9033 9.0134 9.0268 9.0358 9.0389 9.2051 9.2175 9.2828 9.2860 9.3237 9.3292 9.4284 9.4331 9.5625 9.5676 9.6682 9.6720 10.0515 10.0607 10.1193 10.1270 10.2828 10.2925 10.3575 10.3633 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8090 ev ! total energy = -1027.58379043 Ry Harris-Foulkes estimate = -1027.58379043 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -330.78418761 Ry hartree contribution = 278.84893945 Ry xc contribution = -252.71596767 Ry ewald contribution = -722.93257460 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CdP2.save init_run : 18.97s CPU 14.09s WALL ( 1 calls) electrons : 593.96s CPU 435.85s WALL ( 1 calls) Called by init_run: wfcinit : 14.14s CPU 10.50s WALL ( 1 calls) potinit : 0.62s CPU 0.54s WALL ( 1 calls) Called by electrons: c_bands : 383.91s CPU 320.94s WALL ( 11 calls) sum_band : 186.24s CPU 98.44s WALL ( 11 calls) v_of_rho : 1.24s CPU 0.65s WALL ( 11 calls) v_h : 0.10s CPU 0.05s WALL ( 11 calls) v_xc : 1.13s CPU 0.60s WALL ( 11 calls) newd : 22.82s CPU 15.83s WALL ( 11 calls) mix_rho : 0.51s CPU 0.31s WALL ( 11 calls) Called by c_bands: init_us_2 : 2.23s CPU 1.18s WALL ( 322 calls) cegterg : 353.30s CPU 305.12s WALL ( 154 calls) Called by sum_band: sum_band:bec : 15.78s CPU 8.01s WALL ( 154 calls) addusdens : 22.94s CPU 14.79s WALL ( 11 calls) Called by *egterg: h_psi : 216.32s CPU 165.45s WALL ( 692 calls) s_psi : 35.86s CPU 35.89s WALL ( 692 calls) g_psi : 0.32s CPU 0.37s WALL ( 524 calls) cdiaghg : 69.72s CPU 70.85s WALL ( 664 calls) cegterg:over : 15.78s CPU 15.79s WALL ( 524 calls) cegterg:upda : 12.20s CPU 12.32s WALL ( 524 calls) cegterg:last : 4.85s CPU 4.87s WALL ( 154 calls) cdiaghg:chol : 4.68s CPU 4.82s WALL ( 664 calls) cdiaghg:inve : 3.67s CPU 3.68s WALL ( 664 calls) cdiaghg:para : 7.02s CPU 7.14s WALL ( 1328 calls) Called by h_psi: h_psi:vloc : 159.54s CPU 108.80s WALL ( 692 calls) h_psi:vnl : 55.24s CPU 55.54s WALL ( 692 calls) add_vuspsi : 29.15s CPU 29.37s WALL ( 692 calls) General routines calbec : 52.23s CPU 39.44s WALL ( 846 calls) fft : 5.68s CPU 2.99s WALL ( 335 calls) ffts : 0.30s CPU 0.16s WALL ( 88 calls) fftw : 191.06s CPU 116.57s WALL ( 441404 calls) interpolate : 1.03s CPU 0.55s WALL ( 88 calls) Parallel routines fft_scatter : 65.70s CPU 45.56s WALL ( 441827 calls) PWSCF : 10m21.28s CPU 7m43.26s WALL This run was terminated on: 0:35:32 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=