Program PWSCF v.5.4.0 starts on 15Mar2017 at 12:40:32 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 116 81 22 5508 3219 458 Max 117 82 23 5513 3240 461 Sum 8383 5875 1597 396749 232313 33055 bravais-lattice index = 14 lattice parameter (alat) = 21.5051 a.u. unit-cell volume = 5507.6209 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 206.00 number of Kohn-Sham states= 248 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 21.505082 celldm(2)= 1.000000 celldm(3)= 0.639455 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.639455 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.563831 ) PseudoPot. # 1 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Sr 10.00 87.62000 Sr( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 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 ) ( 0.3197276 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3197276 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3197276 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3197276 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3197276 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3197276 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 9 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 0.3909578), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7819156), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3909578), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7819156), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3909578), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7819156), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 396749 G-vectors FFT dimensions: ( 120, 120, 72) Smooth grid: 232313 G-vectors FFT dimensions: ( 96, 96, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.07 Mb ( 812, 248) NL pseudopotentials 4.21 Mb ( 406, 680) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5510) G-vector shells 0.02 Mb ( 2723) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.29 Mb ( 812, 992) Each subspace H/S matrix 0.42 Mb ( 165, 165) Each matrix 5.15 Mb ( 680, 2, 248) Arrays for rho mixing 1.76 Mb ( 14400, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 205.89122, renormalised to 206.00000 Starting wfc are 332 randomized atomic wfcs total cpu time spent up to now is 12.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 6.1 total cpu time spent up to now is 67.7 secs total energy = -1488.81828581 Ry Harris-Foulkes estimate = -1489.04744843 Ry estimated scf accuracy < 0.35546925 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 5.7 total cpu time spent up to now is 98.4 secs total energy = -1488.74983501 Ry Harris-Foulkes estimate = -1489.15681229 Ry estimated scf accuracy < 1.08692822 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 5.7 total cpu time spent up to now is 127.9 secs total energy = -1488.90011841 Ry Harris-Foulkes estimate = -1489.03762649 Ry estimated scf accuracy < 0.58863533 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.9 total cpu time spent up to now is 149.1 secs total energy = -1488.96720619 Ry Harris-Foulkes estimate = -1488.97924935 Ry estimated scf accuracy < 0.03812256 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 4.9 total cpu time spent up to now is 174.6 secs total energy = -1488.97412066 Ry Harris-Foulkes estimate = -1488.97483466 Ry estimated scf accuracy < 0.00197691 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 4.7 total cpu time spent up to now is 201.8 secs total energy = -1488.97465046 Ry Harris-Foulkes estimate = -1488.97469855 Ry estimated scf accuracy < 0.00015281 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.42E-08, avg # of iterations = 3.6 total cpu time spent up to now is 225.2 secs total energy = -1488.97468329 Ry Harris-Foulkes estimate = -1488.97468672 Ry estimated scf accuracy < 0.00001143 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-09, avg # of iterations = 3.0 total cpu time spent up to now is 250.1 secs total energy = -1488.97468583 Ry Harris-Foulkes estimate = -1488.97468818 Ry estimated scf accuracy < 0.00000585 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 2.2 total cpu time spent up to now is 269.2 secs total energy = -1488.97468692 Ry Harris-Foulkes estimate = -1488.97468695 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-11, avg # of iterations = 4.0 total cpu time spent up to now is 294.9 secs total energy = -1488.97468698 Ry Harris-Foulkes estimate = -1488.97468700 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 3.2 total cpu time spent up to now is 316.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29027 PWs) bands (ev): -29.8265 -29.8265 -29.8216 -29.8216 -29.8216 -29.8216 -29.8149 -29.8149 -29.8107 -29.8107 -29.8107 -29.8107 -29.7941 -29.7941 -29.7896 -29.7896 -29.7896 -29.7896 -29.7884 -29.7884 -29.7863 -29.7863 -29.7863 -29.7863 -29.6324 -29.6324 -29.6322 -29.6322 -12.6423 -12.6423 -12.6414 -12.6414 -12.6236 -12.6236 -12.6092 -12.6092 -12.6069 -12.6069 -12.5929 -12.5929 -12.5870 -12.5870 -12.5860 -12.5860 -12.5846 -12.5846 -12.5780 -12.5780 -12.5770 -12.5770 -12.5393 -12.5393 -12.4371 -12.4371 -12.4281 -12.4281 -11.5514 -11.5514 -11.5275 -11.5275 -11.5241 -11.5241 -11.5016 -11.5016 -11.4900 -11.4900 -11.4850 -11.4850 -11.4714 -11.4714 -11.4704 -11.4704 -11.4702 -11.4702 -11.4662 -11.4662 -11.4597 -11.4597 -11.4577 -11.4577 -11.4449 -11.4449 -11.4408 -11.4408 -11.4335 -11.4335 -11.4303 -11.4303 -11.4275 -11.4275 -11.4239 -11.4239 -11.4134 -11.4134 -11.4022 -11.4022 -11.3832 -11.3832 -11.3798 -11.3798 -11.3762 -11.3762 -11.3731 -11.3731 -11.2914 -11.2914 -11.2787 -11.2787 -11.2767 -11.2767 -11.2648 -11.2648 1.4511 1.4511 1.4538 1.4538 1.4693 1.4693 1.4708 1.4708 1.4716 1.4716 1.4741 1.4741 1.5121 1.5121 1.5132 1.5132 1.5147 1.5147 1.5467 1.5467 1.5496 1.5496 1.5563 1.5563 1.9711 1.9711 1.9783 1.9783 1.9820 1.9820 1.9946 1.9946 1.9998 1.9998 2.0032 2.0032 2.0115 2.0115 2.0168 2.0168 2.0192 2.0192 2.0325 2.0325 2.0355 2.0355 2.0452 2.0452 2.0619 2.0619 2.0627 2.0627 2.0944 2.0944 2.0956 2.0956 2.1169 2.1169 2.1235 2.1235 2.1282 2.1282 3.4755 3.4755 3.4794 3.4794 3.5509 3.5509 3.6601 3.6601 3.6615 3.6615 4.4340 4.4340 5.1091 5.1091 5.1161 5.1161 5.1640 5.1640 5.3691 5.3691 5.8732 5.8732 6.2566 6.2566 6.2900 6.2900 6.5740 6.5740 6.5762 6.5762 6.6522 6.6522 6.7009 6.7009 6.7088 6.7088 6.7169 6.7169 6.8242 6.8242 6.9084 6.9084 6.9151 6.9151 6.9479 6.9479 7.0263 7.0263 7.0394 7.0394 7.0459 7.0459 7.1208 7.1208 7.2310 7.2310 7.2424 7.2424 7.4438 7.4438 7.4611 7.4611 7.5840 7.5840 7.8184 7.8184 7.8265 7.8265 8.0664 8.0664 8.0842 8.0842 8.0955 8.0955 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3910 ( 29076 PWs) bands (ev): -29.8248 -29.8248 -29.8200 -29.8200 -29.8200 -29.8200 -29.8166 -29.8166 -29.8123 -29.8123 -29.8123 -29.8123 -29.7933 -29.7933 -29.7892 -29.7892 -29.7891 -29.7891 -29.7891 -29.7891 -29.7867 -29.7867 -29.7867 -29.7867 -29.6324 -29.6324 -29.6323 -29.6323 -12.6361 -12.6361 -12.6354 -12.6354 -12.6183 -12.6183 -12.6112 -12.6112 -12.6094 -12.6094 -12.5967 -12.5967 -12.5884 -12.5884 -12.5864 -12.5864 -12.5806 -12.5806 -12.5797 -12.5797 -12.5787 -12.5787 -12.5454 -12.5454 -12.4372 -12.4372 -12.4308 -12.4308 -11.5414 -11.5414 -11.5190 -11.5190 -11.5165 -11.5165 -11.4979 -11.4979 -11.4905 -11.4905 -11.4901 -11.4901 -11.4750 -11.4750 -11.4744 -11.4744 -11.4734 -11.4734 -11.4645 -11.4645 -11.4627 -11.4627 -11.4546 -11.4546 -11.4514 -11.4514 -11.4403 -11.4403 -11.4393 -11.4393 -11.4277 -11.4277 -11.4234 -11.4234 -11.4233 -11.4233 -11.4099 -11.4099 -11.3982 -11.3982 -11.3899 -11.3899 -11.3811 -11.3811 -11.3781 -11.3781 -11.3769 -11.3769 -11.2889 -11.2889 -11.2804 -11.2804 -11.2767 -11.2767 -11.2710 -11.2710 1.4516 1.4516 1.4549 1.4549 1.4646 1.4646 1.4691 1.4691 1.4703 1.4703 1.4721 1.4721 1.5143 1.5143 1.5144 1.5144 1.5213 1.5213 1.5441 1.5441 1.5500 1.5500 1.5554 1.5554 1.9778 1.9778 1.9847 1.9847 1.9848 1.9848 1.9974 1.9974 1.9977 1.9977 2.0043 2.0043 2.0117 2.0117 2.0144 2.0144 2.0292 2.0292 2.0304 2.0304 2.0321 2.0321 2.0585 2.0585 2.0739 2.0739 2.0890 2.0890 2.0940 2.0940 2.1111 2.1111 2.1255 2.1255 2.1286 2.1286 2.2369 2.2369 3.3909 3.3909 3.5981 3.5981 3.6010 3.6010 3.7592 3.7592 3.7609 3.7609 4.6382 4.6382 4.6409 4.6409 4.9835 4.9835 4.9922 4.9922 5.4206 5.4206 5.5196 5.5196 5.5366 5.5366 5.8516 5.8516 6.4208 6.4208 6.5382 6.5382 6.5408 6.5408 6.8279 6.8279 6.8404 6.8404 6.9350 6.9350 6.9406 6.9406 7.0140 7.0140 7.0838 7.0838 7.1165 7.1165 7.1210 7.1210 7.1228 7.1228 7.2094 7.2094 7.2120 7.2120 7.2973 7.2973 7.3108 7.3108 7.4354 7.4354 7.4503 7.4503 7.7325 7.7325 7.8339 7.8339 7.8407 7.8407 8.0728 8.0728 8.0817 8.0817 8.1471 8.1471 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9597 0.9597 0.0043 0.0043 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7819 ( 29046 PWs) bands (ev): -29.8207 -29.8207 -29.8207 -29.8207 -29.8162 -29.8162 -29.8162 -29.8162 -29.8162 -29.8162 -29.8162 -29.8162 -29.7912 -29.7912 -29.7912 -29.7912 -29.7879 -29.7879 -29.7879 -29.7879 -29.7879 -29.7879 -29.7879 -29.7879 -29.6323 -29.6323 -29.6323 -29.6323 -12.6216 -12.6216 -12.6216 -12.6216 -12.6216 -12.6216 -12.6216 -12.6216 -12.6066 -12.6066 -12.6066 -12.6066 -12.5861 -12.5861 -12.5861 -12.5861 -12.5851 -12.5851 -12.5851 -12.5851 -12.5614 -12.5614 -12.5614 -12.5614 -12.4355 -12.4355 -12.4355 -12.4355 -11.5196 -11.5196 -11.5196 -11.5196 -11.4978 -11.4978 -11.4978 -11.4978 -11.4959 -11.4959 -11.4959 -11.4959 -11.4853 -11.4853 -11.4853 -11.4853 -11.4691 -11.4691 -11.4691 -11.4691 -11.4602 -11.4602 -11.4602 -11.4602 -11.4432 -11.4432 -11.4432 -11.4432 -11.4270 -11.4270 -11.4270 -11.4270 -11.4172 -11.4172 -11.4172 -11.4172 -11.4164 -11.4164 -11.4164 -11.4164 -11.3864 -11.3864 -11.3864 -11.3864 -11.3795 -11.3795 -11.3794 -11.3794 -11.2844 -11.2844 -11.2844 -11.2844 -11.2765 -11.2765 -11.2765 -11.2765 1.4562 1.4562 1.4562 1.4562 1.4605 1.4605 1.4605 1.4605 1.4708 1.4708 1.4708 1.4708 1.5161 1.5161 1.5161 1.5161 1.5345 1.5345 1.5345 1.5345 1.5522 1.5522 1.5522 1.5522 1.9814 1.9814 1.9814 1.9814 1.9938 1.9938 1.9938 1.9938 1.9991 1.9991 1.9991 1.9991 2.0097 2.0097 2.0097 2.0097 2.0284 2.0284 2.0284 2.0284 2.0467 2.0467 2.0467 2.0467 2.0919 2.0919 2.0919 2.0919 2.0948 2.0948 2.0948 2.0948 2.1282 2.1282 2.1282 2.1282 2.7962 2.7962 2.7962 2.7962 3.8212 3.8212 3.8212 3.8212 3.8226 3.8226 3.8226 3.8226 4.7219 4.7219 4.7219 4.7219 4.9438 4.9438 4.9438 4.9438 4.9559 4.9559 4.9559 4.9559 5.3383 5.3383 5.3383 5.3383 6.7484 6.7484 6.7484 6.7484 6.7500 6.7500 6.7500 6.7500 6.7934 6.7934 6.7934 6.7934 6.8873 6.8873 6.8873 6.8873 7.1242 7.1242 7.1242 7.1242 7.1269 7.1269 7.1269 7.1269 7.1826 7.1826 7.1826 7.1826 7.4193 7.4193 7.4193 7.4193 7.4250 7.4250 7.4250 7.4250 7.8479 7.8479 7.8479 7.8479 8.0749 8.0749 8.0749 8.0749 8.0795 8.0795 8.0795 8.0795 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 29024 PWs) bands (ev): -29.8256 -29.8256 -29.8230 -29.8230 -29.8216 -29.8216 -29.8137 -29.8137 -29.8114 -29.8114 -29.8107 -29.8107 -29.7944 -29.7944 -29.7894 -29.7894 -29.7892 -29.7892 -29.7884 -29.7884 -29.7864 -29.7864 -29.7863 -29.7863 -29.6324 -29.6324 -29.6322 -29.6322 -12.6419 -12.6419 -12.6392 -12.6392 -12.6293 -12.6293 -12.6063 -12.6061 -12.6046 -12.6043 -12.5995 -12.5983 -12.5930 -12.5925 -12.5869 -12.5866 -12.5864 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2.1148 2.1174 2.1201 2.1247 2.2326 2.2334 2.8247 2.8265 3.2534 3.2537 3.4229 3.4236 3.9257 3.9279 3.9849 3.9867 4.8706 4.8743 5.1437 5.1503 5.1883 5.1962 5.4194 5.4237 5.6161 5.6195 5.8072 5.8083 5.9570 5.9632 6.1692 6.1786 6.2769 6.2825 6.2941 6.3071 6.4350 6.4374 6.4642 6.4822 6.6244 6.6372 6.7291 6.7355 6.7966 6.7999 6.9223 6.9224 6.9325 6.9347 6.9587 6.9729 7.0345 7.0377 7.0552 7.0624 7.1406 7.1432 7.1981 7.2034 7.3353 7.3367 7.3665 7.3735 7.4329 7.4374 7.4643 7.4923 7.6471 7.6517 7.6863 7.6875 7.7141 7.7202 7.9762 7.9814 8.0590 8.0637 8.2110 8.2184 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 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1.0000 0.8940 0.8757 0.4965 0.2078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3910 ( 29026 PWs) bands (ev): -29.8240 -29.8240 -29.8215 -29.8215 -29.8200 -29.8200 -29.8152 -29.8152 -29.8129 -29.8129 -29.8123 -29.8123 -29.7935 -29.7935 -29.7893 -29.7893 -29.7890 -29.7890 -29.7888 -29.7888 -29.7868 -29.7868 -29.7867 -29.7867 -29.6324 -29.6324 -29.6323 -29.6323 -12.6359 -12.6359 -12.6338 -12.6336 -12.6252 -12.6251 -12.6096 -12.6095 -12.6060 -12.6059 -12.6017 -12.6007 -12.5916 -12.5912 -12.5869 -12.5866 -12.5801 -12.5800 -12.5770 -12.5769 -12.5708 -12.5705 -12.5488 -12.5487 -12.4361 -12.4358 -12.4325 -12.4322 -11.5405 -11.5372 -11.5279 -11.5262 -11.5168 -11.5148 -11.5009 -11.4972 -11.4956 -11.4943 -11.4909 -11.4867 -11.4828 -11.4824 -11.4800 -11.4736 -11.4720 -11.4709 -11.4668 -11.4633 -11.4554 -11.4546 -11.4516 -11.4509 -11.4490 -11.4470 -11.4436 -11.4400 -11.4349 -11.4324 -11.4295 -11.4275 -11.4202 -11.4198 -11.4138 -11.4137 -11.4071 -11.4056 -11.4010 -11.3989 -11.3948 -11.3931 -11.3856 -11.3852 -11.3804 -11.3797 -11.3781 -11.3777 -11.2896 -11.2896 -11.2856 -11.2855 -11.2751 -11.2741 -11.2713 -11.2703 1.4493 1.4516 1.4547 1.4589 1.4634 1.4635 1.4670 1.4673 1.4712 1.4743 1.4771 1.4776 1.5153 1.5176 1.5221 1.5224 1.5241 1.5254 1.5385 1.5430 1.5443 1.5473 1.5482 1.5527 1.9754 1.9767 1.9801 1.9813 1.9910 1.9920 1.9980 1.9982 2.0024 2.0031 2.0085 2.0093 2.0113 2.0145 2.0226 2.0227 2.0257 2.0279 2.0295 2.0328 2.0353 2.0389 2.0471 2.0493 2.0741 2.0746 2.0872 2.0903 2.0923 2.0990 2.1063 2.1076 2.1173 2.1185 2.1187 2.1235 2.4371 2.4375 2.9936 2.9945 3.4019 3.4020 3.4548 3.4560 3.7848 3.7874 3.9732 3.9746 4.6242 4.6265 5.0122 5.0127 5.1477 5.1513 5.1897 5.1900 5.3627 5.3725 5.6185 5.6191 5.6605 5.6715 6.0016 6.0053 6.0687 6.0862 6.2366 6.2391 6.4708 6.4736 6.6725 6.6749 6.7130 6.7261 6.8804 6.8917 6.9174 6.9237 6.9447 6.9489 7.0048 7.0154 7.0793 7.0817 7.0854 7.0903 7.1505 7.1601 7.2408 7.2417 7.2829 7.2849 7.3838 7.3891 7.4020 7.4107 7.4472 7.4640 7.4660 7.4780 7.6042 7.6079 7.7664 7.7743 7.7899 7.7907 7.9550 7.9599 8.1652 8.1710 8.2039 8.2065 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3772 0.3307 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7819 ( 29030 PWs) bands (ev): -29.8205 -29.8205 -29.8205 -29.8205 -29.8163 -29.8163 -29.8163 -29.8163 -29.8162 -29.8162 -29.8162 -29.8162 -29.7914 -29.7914 -29.7914 -29.7914 -29.7879 -29.7879 -29.7879 -29.7879 -29.7878 -29.7878 -29.7878 -29.7878 -29.6323 -29.6323 -29.6323 -29.6323 -12.6237 -12.6237 -12.6235 -12.6235 -12.6218 -12.6218 -12.6217 -12.6217 -12.6071 -12.6071 -12.6066 -12.6066 -12.5853 -12.5853 -12.5852 -12.5852 -12.5807 -12.5807 -12.5806 -12.5806 -12.5641 -12.5641 -12.5640 -12.5640 -12.4356 -12.4356 -12.4356 -12.4356 -11.5213 -11.5213 -11.5207 -11.5207 -11.5086 -11.5086 -11.5082 -11.5082 -11.4966 -11.4966 -11.4921 -11.4921 -11.4793 -11.4793 -11.4762 -11.4762 -11.4725 -11.4725 -11.4640 -11.4640 -11.4546 -11.4546 -11.4534 -11.4534 -11.4470 -11.4470 -11.4433 -11.4433 -11.4294 -11.4294 -11.4269 -11.4269 -11.4221 -11.4221 -11.4191 -11.4191 -11.4091 -11.4091 -11.4077 -11.4077 -11.3880 -11.3880 -11.3879 -11.3879 -11.3825 -11.3825 -11.3817 -11.3817 -11.2869 -11.2869 -11.2868 -11.2868 -11.2756 -11.2756 -11.2756 -11.2756 1.4535 1.4535 1.4548 1.4548 1.4607 1.4607 1.4631 1.4631 1.4728 1.4728 1.4749 1.4749 1.5221 1.5221 1.5221 1.5221 1.5336 1.5336 1.5341 1.5341 1.5470 1.5470 1.5485 1.5485 1.9766 1.9766 1.9790 1.9790 1.9947 1.9947 1.9952 1.9952 2.0042 2.0042 2.0062 2.0062 2.0134 2.0134 2.0196 2.0196 2.0254 2.0254 2.0302 2.0302 2.0419 2.0419 2.0445 2.0445 2.0861 2.0861 2.0879 2.0879 2.0955 2.0955 2.0963 2.0963 2.1191 2.1191 2.1216 2.1216 2.9589 2.9589 2.9598 2.9598 3.4862 3.4862 3.4878 3.4878 3.7531 3.7531 3.7536 3.7536 4.5658 4.5658 4.5659 4.5659 5.1552 5.1552 5.1576 5.1576 5.2262 5.2262 5.2291 5.2291 5.8054 5.8054 5.8054 5.8054 6.2350 6.2350 6.2409 6.2409 6.4249 6.4249 6.4303 6.4303 6.7088 6.7088 6.7152 6.7152 7.0273 7.0273 7.0293 7.0293 7.0592 7.0592 7.0612 7.0612 7.2202 7.2202 7.2293 7.2293 7.2431 7.2431 7.2441 7.2441 7.4281 7.4281 7.4283 7.4283 7.5758 7.5758 7.5852 7.5852 7.7921 7.7921 7.7949 7.7949 8.0840 8.0840 8.0883 8.0883 8.1025 8.1025 8.1058 8.1058 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9465 0.9465 0.9222 0.9222 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 28989 PWs) bands (ev): -29.8244 -29.8244 -29.8244 -29.8244 -29.8217 -29.8217 -29.8124 -29.8124 -29.8124 -29.8124 -29.8107 -29.8107 -29.7946 -29.7946 -29.7892 -29.7892 -29.7892 -29.7892 -29.7884 -29.7884 -29.7864 -29.7864 -29.7864 -29.7864 -29.6323 -29.6323 -29.6323 -29.6323 -12.6418 -12.6418 -12.6352 -12.6352 -12.6347 -12.6347 -12.6034 -12.6034 -12.6033 -12.6016 -12.6014 -12.6014 -12.5936 -12.5936 -12.5929 -12.5917 -12.5868 -12.5868 -12.5657 -12.5656 -12.5651 -12.5651 -12.5451 -12.5451 -12.4332 -12.4329 -12.4329 -12.4323 -11.5442 -11.5442 -11.5406 -11.5345 -11.5264 -11.5264 -11.5033 -11.5033 -11.4972 -11.4878 -11.4878 -11.4819 -11.4808 -11.4808 -11.4769 -11.4764 -11.4721 -11.4721 -11.4632 -11.4632 -11.4602 -11.4564 -11.4564 -11.4519 -11.4456 -11.4456 -11.4376 -11.4376 -11.4355 -11.4265 -11.4265 -11.4213 -11.4157 -11.4157 -11.4127 -11.4075 -11.4044 -11.4044 -11.3988 -11.3988 -11.3988 -11.3953 -11.3838 -11.3807 -11.3807 -11.3786 -11.3786 -11.3778 -11.2904 -11.2904 -11.2884 -11.2884 -11.2732 -11.2689 -11.2678 -11.2678 1.4508 1.4508 1.4563 1.4588 1.4659 1.4659 1.4697 1.4697 1.4723 1.4747 1.4820 1.4820 1.5165 1.5165 1.5171 1.5186 1.5320 1.5338 1.5338 1.5370 1.5370 1.5477 1.5477 1.5489 1.9769 1.9805 1.9805 1.9823 1.9950 1.9950 1.9999 2.0024 2.0024 2.0044 2.0080 2.0155 2.0155 2.0174 2.0174 2.0220 2.0220 2.0235 2.0370 2.0375 2.0379 2.0379 2.0413 2.0413 2.0683 2.0847 2.0847 2.0897 2.0930 2.0930 2.1065 2.1108 2.1108 2.1150 2.1197 2.1197 2.6206 2.6258 2.6276 2.6276 2.6585 2.6585 3.8535 3.8577 3.8577 3.8597 3.9894 3.9894 4.9044 4.9044 5.2426 5.2511 5.2613 5.2613 5.6851 5.7000 5.7000 5.7018 5.8083 5.8083 6.0188 6.0412 6.0412 6.0527 6.0617 6.0617 6.2905 6.3213 6.3213 6.3296 6.4296 6.4296 6.4356 6.4424 6.4428 6.4428 6.7819 6.7819 6.8707 6.8730 6.8730 6.8892 6.9696 6.9696 7.1506 7.1506 7.2288 7.2288 7.2355 7.2504 7.2568 7.2568 7.2856 7.3200 7.3200 7.3326 7.3726 7.3726 7.6658 7.6684 7.6726 7.6726 7.6809 7.6809 7.7391 7.7391 7.8046 7.8046 7.8090 7.8166 8.4412 8.4413 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9259 0.9259 0.8892 0.8302 0.8261 0.8261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3910 ( 29016 PWs) bands (ev): -29.8229 -29.8229 -29.8229 -29.8229 -29.8201 -29.8201 -29.8139 -29.8139 -29.8139 -29.8139 -29.8123 -29.8123 -29.7937 -29.7937 -29.7893 -29.7893 -29.7888 -29.7888 -29.7888 -29.7888 -29.7868 -29.7868 -29.7868 -29.7868 -29.6323 -29.6323 -29.6323 -29.6323 -12.6359 -12.6359 -12.6307 -12.6305 -12.6301 -12.6301 -12.6073 -12.6073 -12.6049 -12.6049 -12.6045 -12.6035 -12.5910 -12.5910 -12.5905 -12.5901 -12.5808 -12.5808 -12.5701 -12.5701 -12.5696 -12.5696 -12.5514 -12.5514 -12.4345 -12.4343 -12.4343 -12.4338 -11.5377 -11.5377 -11.5316 -11.5255 -11.5174 -11.5174 -11.5006 -11.5006 -11.4980 -11.4899 -11.4899 -11.4887 -11.4856 -11.4856 -11.4793 -11.4754 -11.4742 -11.4742 -11.4617 -11.4617 -11.4563 -11.4563 -11.4539 -11.4488 -11.4488 -11.4472 -11.4374 -11.4374 -11.4351 -11.4270 -11.4202 -11.4202 -11.4177 -11.4177 -11.4167 -11.4111 -11.4072 -11.4072 -11.4013 -11.4013 -11.3973 -11.3955 -11.3859 -11.3859 -11.3847 -11.3793 -11.3793 -11.3791 -11.2890 -11.2890 -11.2884 -11.2884 -11.2757 -11.2721 -11.2710 -11.2710 1.4503 1.4503 1.4559 1.4571 1.4629 1.4629 1.4708 1.4709 1.4709 1.4710 1.4791 1.4791 1.5195 1.5195 1.5205 1.5226 1.5335 1.5353 1.5353 1.5372 1.5372 1.5461 1.5477 1.5477 1.9755 1.9755 1.9781 1.9796 1.9952 1.9952 2.0018 2.0018 2.0023 2.0039 2.0123 2.0129 2.0129 2.0177 2.0177 2.0194 2.0266 2.0266 2.0336 2.0366 2.0366 2.0370 2.0429 2.0429 2.0696 2.0841 2.0841 2.0906 2.0955 2.0955 2.1065 2.1079 2.1079 2.1142 2.1179 2.1179 2.8022 2.8062 2.8081 2.8081 2.8492 2.8492 3.8207 3.8207 3.8216 3.8265 3.8278 3.8278 4.8493 4.8511 4.8537 4.8537 5.0453 5.0453 5.5452 5.5600 5.5622 5.5622 5.5710 5.5710 5.7356 5.7356 5.9227 5.9293 5.9363 5.9363 6.3692 6.3692 6.3796 6.3927 6.3932 6.3932 6.7977 6.8091 6.8091 6.8224 6.8371 6.8371 6.9691 6.9691 6.9858 7.0053 7.0053 7.0101 7.0656 7.0656 7.1492 7.1587 7.1587 7.1685 7.2780 7.2788 7.2788 7.2838 7.4807 7.4807 7.4963 7.4963 7.6501 7.6529 7.6608 7.6608 7.7725 7.7725 7.8650 7.8650 7.8660 7.8690 7.8908 7.8908 8.3853 8.3854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9980 0.9947 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7819 ( 29022 PWs) bands (ev): -29.8205 -29.8205 -29.8205 -29.8205 -29.8163 -29.8163 -29.8163 -29.8163 -29.8162 -29.8162 -29.8162 -29.8162 -29.7915 -29.7915 -29.7915 -29.7915 -29.7879 -29.7879 -29.7879 -29.7879 -29.7877 -29.7877 -29.7877 -29.7877 -29.6323 -29.6323 -29.6323 -29.6323 -12.6249 -12.6249 -12.6246 -12.6246 -12.6220 -12.6220 -12.6208 -12.6208 -12.6078 -12.6078 -12.6070 -12.6070 -12.5850 -12.5850 -12.5848 -12.5848 -12.5775 -12.5775 -12.5775 -12.5775 -12.5665 -12.5665 -12.5660 -12.5660 -12.4357 -12.4357 -12.4356 -12.4356 -11.5245 -11.5245 -11.5162 -11.5162 -11.5157 -11.5157 -11.5039 -11.5039 -11.5033 -11.5033 -11.4933 -11.4933 -11.4796 -11.4796 -11.4690 -11.4690 -11.4688 -11.4688 -11.4675 -11.4675 -11.4536 -11.4536 -11.4492 -11.4492 -11.4464 -11.4464 -11.4403 -11.4403 -11.4340 -11.4340 -11.4255 -11.4255 -11.4236 -11.4236 -11.4210 -11.4210 -11.4048 -11.4048 -11.4039 -11.4039 -11.3915 -11.3915 -11.3864 -11.3864 -11.3855 -11.3855 -11.3831 -11.3831 -11.2890 -11.2890 -11.2866 -11.2866 -11.2763 -11.2763 -11.2744 -11.2744 1.4510 1.4510 1.4562 1.4562 1.4598 1.4598 1.4679 1.4679 1.4705 1.4705 1.4769 1.4769 1.5256 1.5256 1.5273 1.5273 1.5301 1.5301 1.5383 1.5383 1.5389 1.5389 1.5479 1.5479 1.9724 1.9724 1.9805 1.9805 1.9976 1.9976 1.9989 1.9989 2.0007 2.0007 2.0119 2.0119 2.0177 2.0177 2.0191 2.0191 2.0275 2.0275 2.0315 2.0315 2.0334 2.0334 2.0457 2.0457 2.0811 2.0811 2.0875 2.0875 2.0970 2.0970 2.0996 2.0996 2.1111 2.1111 2.1187 2.1187 3.1294 3.1294 3.1331 3.1331 3.3356 3.3356 3.3367 3.3367 3.5848 3.5848 3.5872 3.5872 4.6259 4.6259 4.6304 4.6304 5.2704 5.2704 5.2837 5.2837 5.3358 5.3358 5.3407 5.3407 5.8510 5.8510 5.8644 5.8644 6.2284 6.2284 6.2529 6.2529 6.3272 6.3272 6.3401 6.3401 6.6662 6.6662 6.6693 6.6693 6.8499 6.8499 6.8646 6.8646 6.9487 6.9487 6.9550 6.9550 7.2460 7.2460 7.2531 7.2531 7.3637 7.3637 7.3640 7.3640 7.3791 7.3791 7.3913 7.3913 7.7496 7.7496 7.7521 7.7521 7.8336 7.8336 7.8453 7.8453 7.9738 7.9738 7.9771 7.9771 8.0990 8.0990 8.1002 8.1002 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4640 ev ! total energy = -1488.97468699 Ry Harris-Foulkes estimate = -1488.97468699 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -527.61074362 Ry hartree contribution = 344.54767724 Ry xc contribution = -389.68574255 Ry ewald contribution = -916.22480043 Ry smearing contrib. (-TS) = -0.00107762 Ry convergence has been achieved in 11 iterations Writing output data file Sr7Ag3.save init_run : 13.46s CPU 9.66s WALL ( 1 calls) electrons : 396.15s CPU 303.61s WALL ( 1 calls) Called by init_run: wfcinit : 11.19s CPU 8.22s WALL ( 1 calls) potinit : 0.38s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 305.67s CPU 255.08s WALL ( 12 calls) sum_band : 78.60s CPU 41.43s WALL ( 12 calls) v_of_rho : 0.49s CPU 0.26s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.47s CPU 0.24s WALL ( 12 calls) newd : 11.35s CPU 6.77s WALL ( 12 calls) mix_rho : 0.38s CPU 0.20s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.20s CPU 0.65s WALL ( 225 calls) cegterg : 287.56s CPU 245.69s WALL ( 108 calls) Called by sum_band: sum_band:bec : 9.62s CPU 4.89s WALL ( 108 calls) addusdens : 4.91s CPU 3.24s WALL ( 12 calls) Called by *egterg: h_psi : 175.33s CPU 132.62s WALL ( 590 calls) s_psi : 23.56s CPU 23.58s WALL ( 590 calls) g_psi : 0.28s CPU 0.27s WALL ( 473 calls) cdiaghg : 57.62s CPU 57.86s WALL ( 572 calls) cegterg:over : 14.26s CPU 14.21s WALL ( 473 calls) cegterg:upda : 11.17s CPU 11.28s WALL ( 473 calls) cegterg:last : 4.37s CPU 4.39s WALL ( 108 calls) cdiaghg:chol : 3.16s CPU 3.18s WALL ( 572 calls) cdiaghg:inve : 2.54s CPU 2.60s WALL ( 572 calls) cdiaghg:para : 5.18s CPU 5.22s WALL ( 1144 calls) Called by h_psi: h_psi:vloc : 137.37s CPU 94.84s WALL ( 590 calls) h_psi:vnl : 36.91s CPU 36.98s WALL ( 590 calls) add_vuspsi : 19.26s CPU 19.33s WALL ( 590 calls) General routines calbec : 35.35s CPU 26.66s WALL ( 698 calls) fft : 1.88s CPU 0.97s WALL ( 366 calls) ffts : 0.24s CPU 0.14s WALL ( 96 calls) fftw : 172.35s CPU 111.38s WALL ( 346108 calls) interpolate : 0.52s CPU 0.28s WALL ( 96 calls) Parallel routines fft_scatter : 83.41s CPU 62.47s WALL ( 346570 calls) PWSCF : 7m 2.13s CPU 5m28.49s WALL This run was terminated on: 12:46: 0 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=