Program PWSCF v.5.4.0 starts on 15Mar2017 at 15:25:36 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 34 28 8 2665 1978 291 Max 35 29 9 2678 2006 299 Sum 2509 2069 577 192469 143361 21319 bravais-lattice index = 14 lattice parameter (alat) = 11.8410 a.u. unit-cell volume = 3400.5431 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 11.841023 celldm(2)= 1.003351 celldm(3)= 2.082190 celldm(4)= 0.196973 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 1.003351 0.000000 ) a(3) = ( 0.000000 0.410135 2.041397 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.996660 -0.200238 ) b(3) = ( 0.000000 0.000000 0.489861 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 inv. 180 deg rotation - cart. axis [1,0,0] 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 ) ( 0.2050675 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0206986 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E s 2 inv. 180 deg rotation - cart. axis [1,0,0] -s -2 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 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 0.1632869), wk = 0.0416667 k( 3) = ( 0.0000000 0.2491649 -0.0500595), wk = 0.0416667 k( 4) = ( 0.0000000 0.2491649 0.1132274), wk = 0.0416667 k( 5) = ( 0.0000000 0.2491649 -0.2133463), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4983299 0.1001189), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4983299 0.2634058), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0000000 0.1632869), wk = 0.0833333 k( 10) = ( 0.2500000 0.2491649 -0.0500595), wk = 0.0833333 k( 11) = ( 0.2500000 0.2491649 0.1132274), wk = 0.0833333 k( 12) = ( 0.2500000 0.2491649 -0.2133463), wk = 0.0833333 k( 13) = ( 0.2500000 -0.4983299 0.1001189), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4983299 0.2634058), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.1632869), wk = 0.0416667 k( 17) = ( -0.5000000 0.2491649 -0.0500595), wk = 0.0416667 k( 18) = ( -0.5000000 0.2491649 0.1132274), wk = 0.0416667 k( 19) = ( -0.5000000 0.2491649 -0.2133463), wk = 0.0416667 k( 20) = ( -0.5000000 -0.4983299 0.1001189), wk = 0.0208333 k( 21) = ( -0.5000000 -0.4983299 0.2634058), wk = 0.0416667 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 = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 11) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 12) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 192469 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 143361 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.17 Mb ( 550, 140) NL pseudopotentials 2.57 Mb ( 275, 612) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2677) G-vector shells 0.02 Mb ( 2620) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.70 Mb ( 550, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 2.61 Mb ( 612, 2, 140) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 115.99531, renormalised to 116.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 13.0 secs per-process dynamical memory: 10.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 1.1 total cpu time spent up to now is 54.4 secs total energy = -537.05725955 Ry Harris-Foulkes estimate = -537.79494367 Ry estimated scf accuracy < 1.02517140 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 5.1 total cpu time spent up to now is 83.3 secs total energy = -537.08646191 Ry Harris-Foulkes estimate = -537.76115594 Ry estimated scf accuracy < 1.40070239 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 5.1 total cpu time spent up to now is 109.0 secs total energy = -537.44117504 Ry Harris-Foulkes estimate = -537.47948067 Ry estimated scf accuracy < 0.09514565 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-05, avg # of iterations = 6.3 total cpu time spent up to now is 134.0 secs total energy = -537.45650298 Ry Harris-Foulkes estimate = -537.45884826 Ry estimated scf accuracy < 0.00484511 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.18E-06, avg # of iterations = 9.2 total cpu time spent up to now is 168.1 secs total energy = -537.45788208 Ry Harris-Foulkes estimate = -537.45803425 Ry estimated scf accuracy < 0.00035425 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 2.3 total cpu time spent up to now is 189.4 secs total energy = -537.45794630 Ry Harris-Foulkes estimate = -537.45796812 Ry estimated scf accuracy < 0.00005290 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-08, avg # of iterations = 2.0 total cpu time spent up to now is 210.3 secs total energy = -537.45795422 Ry Harris-Foulkes estimate = -537.45795886 Ry estimated scf accuracy < 0.00001032 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-09, avg # of iterations = 2.0 total cpu time spent up to now is 230.0 secs total energy = -537.45795632 Ry Harris-Foulkes estimate = -537.45795647 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-10, avg # of iterations = 3.0 total cpu time spent up to now is 253.6 secs total energy = -537.45795648 Ry Harris-Foulkes estimate = -537.45795654 Ry estimated scf accuracy < 0.00000014 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 274.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17909 PWs) bands (ev): -18.0281 -18.0281 -18.0258 -18.0258 -14.9727 -14.9727 -14.9664 -14.9664 -14.8448 -14.8448 -14.8427 -14.8427 -12.9236 -12.9236 -12.9028 -12.9028 -12.3539 -12.3539 -12.3082 -12.3082 -12.3070 -12.3070 -12.3043 -12.3043 -12.2122 -12.2122 -12.1945 -12.1945 -10.6497 -10.6497 -10.6362 -10.6362 -5.9865 -5.9865 -5.9739 -5.9739 -5.9215 -5.9215 -5.9139 -5.9139 -4.8960 -4.8960 -4.8674 -4.8674 -3.4193 -3.4193 -3.4173 -3.4173 -2.6396 -2.6396 -2.5644 -2.5644 -2.5524 -2.5524 -2.4706 -2.4706 -2.0401 -2.0401 -2.0262 -2.0262 -1.9135 -1.9135 -1.7117 -1.7117 -1.6743 -1.6743 -1.5807 -1.5807 -1.5439 -1.5439 -1.4780 -1.4780 -1.3719 -1.3719 -1.3127 -1.3127 -1.2059 -1.2059 -1.1819 -1.1819 -1.0827 -1.0827 -1.0260 -1.0260 -0.4316 -0.4316 -0.3993 -0.3993 -0.3836 -0.3836 -0.2830 -0.2830 -0.1381 -0.1381 -0.0876 -0.0876 -0.0273 -0.0273 0.0152 0.0152 0.0371 0.0371 0.0552 0.0552 0.1142 0.1142 0.1438 0.1438 0.1622 0.1622 0.3096 0.3096 0.3746 0.3746 0.5102 0.5102 3.4381 3.4381 3.5077 3.5077 3.7228 3.7228 3.7621 3.7621 3.8307 3.8307 3.8377 3.8377 6.5858 6.5858 7.3852 7.3852 8.0830 8.0830 8.1735 8.1735 8.2082 8.2082 8.3075 8.3075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1633 ( 17899 PWs) bands (ev): -18.0275 -18.0275 -18.0264 -18.0264 -14.9711 -14.9711 -14.9680 -14.9680 -14.8443 -14.8443 -14.8433 -14.8432 -12.9186 -12.9185 -12.9082 -12.9081 -12.3436 -12.3434 -12.3213 -12.3210 -12.3062 -12.3061 -12.3049 -12.3049 -12.2063 -12.2062 -12.1978 -12.1976 -10.6463 -10.6463 -10.6396 -10.6396 -5.9838 -5.9837 -5.9775 -5.9774 -5.9193 -5.9192 -5.9155 -5.9154 -4.8889 -4.8889 -4.8746 -4.8746 -3.4185 -3.4180 -3.4175 -3.4170 -2.6263 -2.6225 -2.5880 -2.5856 -2.5371 -2.5314 -2.4957 -2.4918 -2.0254 -2.0180 -2.0152 -2.0020 -1.8906 -1.8751 -1.8052 -1.7942 -1.6689 -1.6666 -1.6461 -1.6421 -1.4796 -1.4771 -1.4254 -1.4191 -1.3744 -1.3655 -1.3489 -1.3433 -1.1952 -1.1916 -1.1910 -1.1861 -1.0791 -1.0698 -1.0437 -1.0365 -0.4253 -0.4173 -0.4090 -0.3965 -0.3525 -0.3500 -0.3067 -0.2963 -0.1527 -0.1465 -0.1265 -0.1233 -0.0505 -0.0212 -0.0150 -0.0035 0.0312 0.0402 0.0476 0.0624 0.1172 0.1195 0.1284 0.1333 0.2562 0.2688 0.3322 0.3496 0.3699 0.3724 0.4473 0.4571 3.4519 3.4527 3.4869 3.4878 3.7369 3.7372 3.7561 3.7564 3.8295 3.8297 3.8331 3.8335 6.7465 6.7474 7.1280 7.1289 8.0287 8.0312 8.1206 8.1218 8.3036 8.3043 8.5401 8.5410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.0501 ( 17920 PWs) bands (ev): -18.0258 -18.0258 -18.0238 -18.0238 -14.9754 -14.9753 -14.9695 -14.9694 -14.8476 -14.8476 -14.8465 -14.8464 -12.9030 -12.9030 -12.8759 -12.8759 -12.3574 -12.3572 -12.3349 -12.3348 -12.3222 -12.3221 -12.3053 -12.3052 -12.2133 -12.2131 -12.2111 -12.2110 -10.6438 -10.6437 -10.6284 -10.6284 -5.9869 -5.9867 -5.9818 -5.9818 -5.9129 -5.9127 -5.9117 -5.9116 -4.9060 -4.9059 -4.8853 -4.8851 -3.4201 -3.4198 -3.3950 -3.3948 -2.5906 -2.5888 -2.5849 -2.5841 -2.5482 -2.5411 -2.4679 -2.4599 -2.0107 -2.0078 -1.9923 -1.9846 -1.8257 -1.8245 -1.7176 -1.7123 -1.6990 -1.6949 -1.6180 -1.6012 -1.4845 -1.4838 -1.4285 -1.4235 -1.3843 -1.3835 -1.3097 -1.3034 -1.2337 -1.2303 -1.1775 -1.1643 -1.0429 -1.0420 -1.0218 -1.0207 -0.4628 -0.4528 -0.4210 -0.4205 -0.3905 -0.3864 -0.3084 -0.2938 -0.2303 -0.2183 -0.1540 -0.1317 -0.0915 -0.0782 -0.0652 -0.0606 0.0489 0.0611 0.0874 0.0909 0.1133 0.1267 0.1470 0.1548 0.2186 0.2216 0.3185 0.3229 0.3712 0.3805 0.5021 0.5040 3.4303 3.4314 3.5114 3.5127 3.6996 3.7000 3.7205 3.7213 3.7938 3.7947 3.8031 3.8035 6.9397 6.9407 7.4124 7.4129 8.1590 8.1594 8.1773 8.1777 8.3292 8.3309 8.4420 8.4435 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2492 0.1132 ( 17918 PWs) bands (ev): -18.0254 -18.0254 -18.0242 -18.0242 -14.9739 -14.9738 -14.9711 -14.9710 -14.8475 -14.8474 -14.8466 -14.8465 -12.8913 -12.8913 -12.8885 -12.8884 -12.3467 -12.3463 -12.3387 -12.3385 -12.3190 -12.3187 -12.3153 -12.3151 -12.2126 -12.2126 -12.2114 -12.2112 -10.6384 -10.6383 -10.6338 -10.6338 -5.9901 -5.9900 -5.9802 -5.9801 -5.9144 -5.9141 -5.9087 -5.9085 -4.9039 -4.9038 -4.8875 -4.8874 -3.4195 -3.4195 -3.3926 -3.3923 -2.6403 -2.6395 -2.5466 -2.5453 -2.5125 -2.5011 -2.4914 -2.4864 -2.0290 -2.0194 -2.0052 -1.9910 -1.7919 -1.7807 -1.7389 -1.7272 -1.6761 -1.6686 -1.6587 -1.6391 -1.4683 -1.4650 -1.4261 -1.4237 -1.3976 -1.3939 -1.3208 -1.3144 -1.2147 -1.2124 -1.1602 -1.1511 -1.0778 -1.0767 -1.0011 -1.0004 -0.4585 -0.4575 -0.4113 -0.4046 -0.3711 -0.3573 -0.3271 -0.3216 -0.2299 -0.2292 -0.2040 -0.1647 -0.1090 -0.0909 -0.0383 -0.0341 0.0545 0.0623 0.0839 0.1068 0.1320 0.1535 0.1586 0.1673 0.2067 0.2105 0.3118 0.3151 0.4119 0.4224 0.4558 0.4581 3.4625 3.4647 3.4816 3.4818 3.6832 3.6836 3.7200 3.7224 3.7816 3.7829 3.8256 3.8274 6.9852 6.9875 7.3878 7.3888 8.1411 8.1437 8.1921 8.1927 8.2410 8.2445 8.3758 8.3759 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.2133 ( 17897 PWs) bands (ev): -18.0252 -18.0252 -18.0244 -18.0243 -14.9740 -14.9740 -14.9709 -14.9708 -14.8472 -14.8471 -14.8469 -14.8468 -12.9043 -12.9043 -12.8745 -12.8744 -12.3601 -12.3596 -12.3299 -12.3297 -12.3223 -12.3220 -12.3088 -12.3085 -12.2134 -12.2133 -12.2103 -12.2101 -10.6415 -10.6415 -10.6307 -10.6307 -5.9874 -5.9873 -5.9824 -5.9823 -5.9142 -5.9139 -5.9095 -5.9093 -4.8979 -4.8978 -4.8936 -4.8934 -3.4073 -3.4072 -3.4054 -3.4049 -2.6399 -2.6397 -2.5610 -2.5561 -2.5172 -2.5169 -2.4737 -2.4629 -2.0092 -2.0003 -1.9798 -1.9606 -1.8186 -1.8131 -1.7608 -1.7422 -1.7196 -1.7189 -1.6459 -1.6147 -1.4494 -1.4414 -1.4191 -1.4188 -1.3652 -1.3622 -1.3481 -1.3478 -1.2051 -1.2044 -1.1798 -1.1746 -1.0662 -1.0650 -0.9874 -0.9841 -0.4547 -0.4521 -0.4225 -0.4109 -0.4010 -0.3898 -0.3332 -0.3057 -0.2411 -0.2123 -0.1647 -0.1567 -0.0974 -0.0942 -0.0229 -0.0198 0.0433 0.0524 0.0693 0.0739 0.1230 0.1278 0.1351 0.1455 0.2693 0.2750 0.3005 0.3042 0.3889 0.3937 0.4759 0.4820 3.4394 3.4394 3.5023 3.5047 3.6740 3.6741 3.7298 3.7321 3.7851 3.7866 3.8233 3.8255 7.1348 7.1351 7.2167 7.2192 8.0999 8.1008 8.1468 8.1475 8.2739 8.2750 8.3595 8.3624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4983 0.1001 ( 17956 PWs) bands (ev): -18.0235 -18.0235 -18.0217 -18.0217 -14.9783 -14.9783 -14.9729 -14.9729 -14.8500 -14.8500 -14.8499 -14.8499 -12.8804 -12.8804 -12.8458 -12.8458 -12.3629 -12.3629 -12.3623 -12.3623 -12.3447 -12.3447 -12.3032 -12.3032 -12.2249 -12.2249 -12.2152 -12.2152 -10.6378 -10.6378 -10.6205 -10.6205 -5.9884 -5.9884 -5.9882 -5.9882 -5.9112 -5.9112 -5.9025 -5.9025 -4.9154 -4.9154 -4.9030 -4.9030 -3.4248 -3.4248 -3.3777 -3.3777 -2.5769 -2.5769 -2.5189 -2.5189 -2.4990 -2.4990 -2.4810 -2.4810 -2.1047 -2.1047 -1.9123 -1.9123 -1.8064 -1.8064 -1.7449 -1.7449 -1.6632 -1.6632 -1.5655 -1.5655 -1.4131 -1.4131 -1.3922 -1.3922 -1.3494 -1.3494 -1.2650 -1.2650 -1.2356 -1.2356 -1.1631 -1.1631 -1.0615 -1.0615 -0.9748 -0.9748 -0.5427 -0.5427 -0.4626 -0.4626 -0.3501 -0.3501 -0.3342 -0.3342 -0.3188 -0.3188 -0.2520 -0.2520 -0.1685 -0.1685 -0.0975 -0.0975 0.0746 0.0746 0.0988 0.0988 0.1596 0.1596 0.1997 0.1997 0.2106 0.2106 0.2713 0.2713 0.4612 0.4612 0.5112 0.5112 3.4259 3.4259 3.5171 3.5171 3.6339 3.6339 3.7213 3.7213 3.7597 3.7597 3.7715 3.7715 7.3883 7.3883 7.4600 7.4600 8.0770 8.0770 8.1575 8.1575 8.3826 8.3828 8.4032 8.4679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4983 0.2634 ( 17903 PWs) bands (ev): -18.0231 -18.0231 -18.0222 -18.0222 -14.9770 -14.9770 -14.9742 -14.9742 -14.8500 -14.8500 -14.8499 -14.8499 -12.8723 -12.8723 -12.8551 -12.8550 -12.3624 -12.3622 -12.3618 -12.3613 -12.3344 -12.3340 -12.3131 -12.3129 -12.2229 -12.2228 -12.2181 -12.2180 -10.6335 -10.6335 -10.6248 -10.6248 -5.9888 -5.9888 -5.9887 -5.9887 -5.9086 -5.9085 -5.9042 -5.9042 -4.9124 -4.9124 -4.9062 -4.9062 -3.4110 -3.4109 -3.3873 -3.3872 -2.5779 -2.5773 -2.5562 -2.5551 -2.4821 -2.4795 -2.4758 -2.4740 -2.0739 -2.0677 -1.9919 -1.9842 -1.7555 -1.7555 -1.7400 -1.7388 -1.6339 -1.6285 -1.5803 -1.5762 -1.4190 -1.4126 -1.4005 -1.4004 -1.3520 -1.3505 -1.2958 -1.2944 -1.1999 -1.1920 -1.1634 -1.1555 -1.0606 -1.0598 -1.0231 -1.0220 -0.5023 -0.4944 -0.4571 -0.4560 -0.3804 -0.3614 -0.3539 -0.3373 -0.3036 -0.2941 -0.2771 -0.2651 -0.1622 -0.1571 -0.1255 -0.1214 0.0923 0.0957 0.1121 0.1184 0.1476 0.1728 0.1912 0.1924 0.2148 0.2212 0.2507 0.2533 0.4744 0.4782 0.4980 0.5013 3.4484 3.4494 3.4942 3.4952 3.6514 3.6532 3.6941 3.6966 3.7634 3.7661 3.7687 3.7707 7.3935 7.3959 7.4347 7.4375 8.1601 8.1634 8.1831 8.1869 8.2760 8.2773 8.4085 8.4090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 17908 PWs) bands (ev): -18.0251 -18.0251 -18.0231 -18.0231 -14.9741 -14.9739 -14.9681 -14.9679 -14.8558 -14.8555 -14.8523 -14.8521 -12.8968 -12.8968 -12.8754 -12.8753 -12.3528 -12.3526 -12.3297 -12.3295 -12.3230 -12.3228 -12.3054 -12.3054 -12.2205 -12.2203 -12.2058 -12.2056 -10.6406 -10.6406 -10.6248 -10.6248 -5.9920 -5.9918 -5.9802 -5.9798 -5.9324 -5.9319 -5.9108 -5.9105 -4.8982 -4.8979 -4.8905 -4.8901 -3.4511 -3.4499 -3.4103 -3.4097 -2.6098 -2.6017 -2.5822 -2.5774 -2.5541 -2.5498 -2.4522 -2.4427 -2.0148 -2.0099 -1.8870 -1.8746 -1.7774 -1.7551 -1.7453 -1.7332 -1.6798 -1.6506 -1.6082 -1.5883 -1.5468 -1.5237 -1.5052 -1.5010 -1.4401 -1.4151 -1.2811 -1.2481 -1.2223 -1.2162 -1.1843 -1.1739 -1.1303 -1.1115 -1.0674 -1.0577 -0.5405 -0.5382 -0.3820 -0.3778 -0.3624 -0.3466 -0.3074 -0.2943 -0.2388 -0.2197 -0.1203 -0.0804 -0.0689 -0.0540 -0.0328 -0.0034 0.0421 0.0522 0.0692 0.0924 0.1154 0.1295 0.1651 0.1896 0.2032 0.2167 0.3386 0.3575 0.3686 0.3881 0.5479 0.5566 3.4135 3.4195 3.4838 3.4865 3.6615 3.6670 3.7237 3.7352 3.7642 3.7750 3.7838 3.7913 6.9678 6.9696 7.4709 7.4733 7.9702 7.9720 8.1173 8.1192 8.2886 8.2912 8.4396 8.4445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1633 ( 17901 PWs) bands (ev): -18.0246 -18.0246 -18.0236 -18.0236 -14.9726 -14.9724 -14.9696 -14.9694 -14.8549 -14.8547 -14.8532 -14.8530 -12.8917 -12.8916 -12.8809 -12.8809 -12.3439 -12.3435 -12.3310 -12.3308 -12.3230 -12.3227 -12.3151 -12.3148 -12.2157 -12.2154 -12.2085 -12.2083 -10.6367 -10.6367 -10.6287 -10.6287 -5.9893 -5.9891 -5.9833 -5.9830 -5.9268 -5.9264 -5.9160 -5.9157 -4.8962 -4.8960 -4.8924 -4.8920 -3.4407 -3.4398 -3.4203 -3.4196 -2.6084 -2.6016 -2.5926 -2.5859 -2.5294 -2.5232 -2.4790 -2.4706 -1.9906 -1.9783 -1.9266 -1.9107 -1.7497 -1.7309 -1.6955 -1.6886 -1.6768 -1.6668 -1.6157 -1.6090 -1.5672 -1.5394 -1.5172 -1.4904 -1.4353 -1.4185 -1.3377 -1.3104 -1.2017 -1.1925 -1.1756 -1.1657 -1.1185 -1.1028 -1.0803 -1.0677 -0.5002 -0.4943 -0.4218 -0.4030 -0.3471 -0.3362 -0.3024 -0.2783 -0.2288 -0.2049 -0.1584 -0.1235 -0.0702 -0.0589 -0.0439 -0.0294 0.0467 0.0560 0.0686 0.0827 0.1256 0.1344 0.1560 0.1673 0.2996 0.3191 0.3480 0.3565 0.3685 0.3894 0.4837 0.4895 3.4341 3.4395 3.4691 3.4728 3.6817 3.6865 3.7199 3.7263 3.7602 3.7642 3.7756 3.7801 7.0806 7.0819 7.3305 7.3319 8.0289 8.0300 8.1143 8.1164 8.3065 8.3079 8.3837 8.3849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.0501 ( 17912 PWs) bands (ev): -18.0230 -18.0230 -18.0211 -18.0211 -14.9764 -14.9761 -14.9707 -14.9706 -14.8582 -14.8582 -14.8540 -14.8536 -12.8771 -12.8771 -12.8481 -12.8481 -12.3594 -12.3593 -12.3413 -12.3409 -12.3290 -12.3287 -12.3198 -12.3195 -12.2390 -12.2388 -12.2234 -12.2230 -10.6316 -10.6316 -10.6108 -10.6107 -5.9884 -5.9875 -5.9782 -5.9776 -5.9344 -5.9333 -5.9131 -5.9126 -4.9119 -4.9111 -4.8962 -4.8958 -3.4444 -3.4439 -3.4094 -3.4092 -2.5918 -2.5900 -2.5642 -2.5597 -2.5213 -2.5164 -2.4491 -2.4436 -1.9422 -1.9185 -1.8767 -1.8629 -1.7881 -1.7728 -1.7043 -1.6978 -1.6720 -1.6615 -1.6170 -1.6136 -1.5176 -1.5130 -1.4871 -1.4832 -1.4033 -1.3855 -1.3074 -1.2933 -1.1771 -1.1692 -1.1321 -1.1267 -1.0898 -1.0677 -1.0488 -1.0332 -0.5145 -0.5083 -0.4791 -0.4741 -0.3769 -0.3619 -0.3205 -0.3015 -0.2639 -0.2452 -0.1871 -0.1757 -0.1417 -0.1280 -0.0823 -0.0683 -0.0520 -0.0254 -0.0120 0.0119 0.1669 0.1799 0.1927 0.2107 0.2861 0.2952 0.3304 0.3506 0.3885 0.4082 0.5358 0.5398 3.3826 3.3847 3.5012 3.5034 3.6380 3.6433 3.7356 3.7407 3.7467 3.7532 3.8318 3.8346 7.2349 7.2366 7.5432 7.5446 7.9627 7.9639 8.0828 8.0845 8.2667 8.2688 8.3111 8.3118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2492 0.1132 ( 17895 PWs) bands (ev): -18.0226 -18.0226 -18.0215 -18.0215 -14.9753 -14.9749 -14.9718 -14.9718 -14.8581 -14.8580 -14.8542 -14.8537 -12.8686 -12.8686 -12.8576 -12.8575 -12.3506 -12.3503 -12.3388 -12.3385 -12.3333 -12.3331 -12.3253 -12.3251 -12.2377 -12.2376 -12.2251 -12.2247 -10.6291 -10.6290 -10.6133 -10.6133 -5.9894 -5.9886 -5.9778 -5.9773 -5.9332 -5.9322 -5.9135 -5.9130 -4.9059 -4.9055 -4.9020 -4.9015 -3.4511 -3.4504 -3.4012 -3.4007 -2.6085 -2.6059 -2.5599 -2.5544 -2.5085 -2.5026 -2.4522 -2.4466 -1.9269 -1.8993 -1.8648 -1.8489 -1.7881 -1.7742 -1.7403 -1.7349 -1.7096 -1.7003 -1.6148 -1.6060 -1.5213 -1.5115 -1.4623 -1.4440 -1.3538 -1.3453 -1.3286 -1.3139 -1.1891 -1.1828 -1.1435 -1.1322 -1.1027 -1.0834 -1.0295 -1.0187 -0.5179 -0.5112 -0.4635 -0.4555 -0.3876 -0.3841 -0.3311 -0.3069 -0.2561 -0.2310 -0.2081 -0.1846 -0.1505 -0.1249 -0.0874 -0.0511 -0.0449 -0.0181 0.0280 0.0314 0.1604 0.1821 0.1902 0.2079 0.2621 0.2808 0.3647 0.3814 0.4055 0.4144 0.4909 0.4961 3.3919 3.3937 3.4946 3.4970 3.6598 3.6608 3.7037 3.7133 3.7521 3.7594 3.8349 3.8374 7.2802 7.2829 7.4954 7.4959 7.9395 7.9412 8.1816 8.1833 8.2169 8.2184 8.2940 8.2961 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.2133 ( 17905 PWs) bands (ev): -18.0225 -18.0225 -18.0216 -18.0216 -14.9752 -14.9748 -14.9719 -14.9718 -14.8579 -14.8578 -14.8543 -14.8539 -12.8769 -12.8769 -12.8484 -12.8484 -12.3563 -12.3560 -12.3430 -12.3424 -12.3309 -12.3306 -12.3199 -12.3196 -12.2364 -12.2362 -12.2255 -12.2251 -10.6288 -10.6288 -10.6136 -10.6136 -5.9873 -5.9863 -5.9796 -5.9791 -5.9311 -5.9300 -5.9161 -5.9155 -4.9117 -4.9110 -4.8963 -4.8959 -3.4357 -3.4351 -3.4173 -3.4169 -2.6044 -2.6018 -2.5727 -2.5685 -2.4907 -2.4860 -2.4610 -2.4529 -1.9498 -1.9145 -1.8377 -1.8328 -1.7774 -1.7730 -1.7536 -1.7412 -1.6904 -1.6795 -1.6027 -1.5893 -1.5602 -1.5444 -1.4686 -1.4560 -1.3653 -1.3528 -1.3186 -1.3008 -1.1677 -1.1614 -1.1405 -1.1313 -1.1028 -1.0832 -1.0393 -1.0306 -0.5171 -0.5093 -0.4801 -0.4631 -0.3718 -0.3490 -0.3175 -0.2997 -0.2681 -0.2601 -0.1962 -0.1811 -0.1305 -0.1243 -0.0902 -0.0832 -0.0430 -0.0245 -0.0058 0.0121 0.1569 0.1746 0.1894 0.1995 0.2862 0.2972 0.3734 0.3956 0.4010 0.4189 0.4910 0.4980 3.3819 3.3837 3.5060 3.5081 3.6420 3.6469 3.7199 3.7272 3.7576 3.7626 3.8302 3.8322 7.3348 7.3350 7.4497 7.4527 7.9859 7.9886 8.0874 8.0897 8.2239 8.2249 8.3372 8.3395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4983 0.1001 ( 17948 PWs) bands (ev): -18.0209 -18.0209 -18.0192 -18.0192 -14.9787 -14.9785 -14.9738 -14.9737 -14.8584 -14.8583 -14.8573 -14.8572 -12.8559 -12.8558 -12.8164 -12.8164 -12.3729 -12.3727 -12.3526 -12.3525 -12.3476 -12.3475 -12.3247 -12.3245 -12.2621 -12.2620 -12.2317 -12.2315 -10.6191 -10.6191 -10.6004 -10.6003 -5.9850 -5.9839 -5.9782 -5.9775 -5.9284 -5.9270 -5.9205 -5.9197 -4.9263 -4.9253 -4.9015 -4.9013 -3.4406 -3.4394 -3.4102 -3.4097 -2.5627 -2.5568 -2.5144 -2.4979 -2.4864 -2.4720 -2.4663 -2.4622 -1.9944 -1.9884 -1.8526 -1.8429 -1.7601 -1.7415 -1.7101 -1.7054 -1.6876 -1.6707 -1.5856 -1.5720 -1.5585 -1.5475 -1.3859 -1.3681 -1.3207 -1.3024 -1.2188 -1.1980 -1.1694 -1.1523 -1.1128 -1.1045 -1.0733 -1.0563 -0.9868 -0.9743 -0.5771 -0.5685 -0.5109 -0.5078 -0.4274 -0.4182 -0.3566 -0.3471 -0.3217 -0.3144 -0.2950 -0.2844 -0.2353 -0.2028 -0.1308 -0.1242 -0.0760 -0.0646 -0.0537 -0.0416 0.1748 0.1903 0.2110 0.2218 0.2762 0.2893 0.3811 0.4091 0.4537 0.4617 0.5371 0.5376 3.3978 3.4005 3.4579 3.4608 3.6259 3.6310 3.7547 3.7636 3.7806 3.7832 3.8172 3.8198 7.5321 7.5341 7.6047 7.6062 7.9157 7.9181 8.0976 8.0987 8.1207 8.1219 8.2330 8.2337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4983 0.2634 ( 17923 PWs) bands (ev): -18.0204 -18.0204 -18.0196 -18.0196 -14.9774 -14.9773 -14.9750 -14.9749 -14.8581 -14.8580 -14.8576 -14.8574 -12.8467 -12.8467 -12.8271 -12.8271 -12.3669 -12.3667 -12.3581 -12.3579 -12.3405 -12.3402 -12.3295 -12.3293 -12.2553 -12.2551 -12.2401 -12.2398 -10.6144 -10.6144 -10.6050 -10.6050 -5.9832 -5.9822 -5.9798 -5.9790 -5.9266 -5.9254 -5.9226 -5.9217 -4.9201 -4.9193 -4.9076 -4.9073 -3.4319 -3.4309 -3.4165 -3.4159 -2.5627 -2.5554 -2.5406 -2.5306 -2.4693 -2.4624 -2.4572 -2.4534 -1.9595 -1.9477 -1.8858 -1.8739 -1.7631 -1.7490 -1.7432 -1.7332 -1.6523 -1.6401 -1.6214 -1.5997 -1.4998 -1.4953 -1.3983 -1.3870 -1.3074 -1.3009 -1.2469 -1.2315 -1.1673 -1.1492 -1.1260 -1.1107 -1.0492 -1.0293 -1.0052 -0.9910 -0.5379 -0.5306 -0.4991 -0.4890 -0.4330 -0.4267 -0.3997 -0.3846 -0.3250 -0.3133 -0.3017 -0.2958 -0.2007 -0.1803 -0.1523 -0.1446 -0.0609 -0.0512 -0.0385 -0.0360 0.1778 0.1903 0.1982 0.2136 0.3034 0.3177 0.3576 0.3742 0.4727 0.4785 0.5136 0.5169 3.4121 3.4152 3.4426 3.4457 3.6611 3.6664 3.7267 3.7331 3.7874 3.7907 3.8052 3.8091 7.5479 7.5502 7.5862 7.5888 7.9560 7.9580 8.0459 8.0473 8.1627 8.1646 8.2253 8.2268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 17890 PWs) bands (ev): -18.0221 -18.0221 -18.0203 -18.0203 -14.9757 -14.9757 -14.9701 -14.9701 -14.8657 -14.8657 -14.8614 -14.8614 -12.8642 -12.8642 -12.8481 -12.8481 -12.3592 -12.3592 -12.3530 -12.3530 -12.3411 -12.3411 -12.3039 -12.3039 -12.2235 -12.2235 -12.2187 -12.2187 -10.6314 -10.6314 -10.6132 -10.6132 -5.9979 -5.9979 -5.9860 -5.9860 -5.9420 -5.9420 -5.9078 -5.9078 -4.9122 -4.9122 -4.9010 -4.9010 -3.4833 -3.4833 -3.4044 -3.4044 -2.6217 -2.6217 -2.5629 -2.5629 -2.4520 -2.4520 -2.4019 -2.4019 -1.9996 -1.9996 -1.8793 -1.8793 -1.8451 -1.8451 -1.6828 -1.6828 -1.6658 -1.6658 -1.5785 -1.5785 -1.4449 -1.4449 -1.4398 -1.4398 -1.3436 -1.3436 -1.3305 -1.3305 -1.1984 -1.1984 -1.1865 -1.1865 -1.1386 -1.1386 -1.1230 -1.1230 -0.5108 -0.5108 -0.4759 -0.4759 -0.4407 -0.4407 -0.3482 -0.3482 -0.2255 -0.2255 -0.1411 -0.1411 -0.1088 -0.1088 -0.0067 -0.0067 0.0556 0.0556 0.0948 0.0948 0.1382 0.1382 0.2087 0.2087 0.2869 0.2869 0.3011 0.3011 0.4401 0.4401 0.5799 0.5799 3.4311 3.4311 3.4518 3.4518 3.6139 3.6139 3.6904 3.6904 3.7037 3.7037 3.7320 3.7320 7.4739 7.4739 7.5407 7.5407 7.8744 7.8744 8.1655 8.1655 8.3041 8.3041 8.4100 8.4100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1633 ( 17940 PWs) bands (ev): -18.0217 -18.0217 -18.0208 -18.0208 -14.9743 -14.9743 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7.5370 7.9801 7.9806 8.1811 8.1816 8.3330 8.3335 8.3443 8.3454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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0.2465 0.3133 0.3217 0.3779 0.3793 0.4041 0.4105 0.5727 0.5734 3.4102 3.4114 3.4358 3.4372 3.6581 3.6615 3.6945 3.6981 3.7547 3.7578 3.7887 3.7912 7.5761 7.5761 7.6691 7.6704 7.8736 7.8737 8.0262 8.0293 8.1282 8.1295 8.2709 8.2720 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 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-0.5162 -0.5082 -0.4888 -0.4816 -0.4148 -0.4098 -0.2911 -0.2896 -0.2107 -0.1893 -0.1658 -0.1612 -0.1015 -0.0968 -0.0804 -0.0698 -0.0534 -0.0422 0.2145 0.2337 0.2400 0.2534 0.3325 0.3575 0.3709 0.3811 0.4428 0.4439 0.5168 0.5169 3.4206 3.4209 3.4252 3.4287 3.6473 3.6532 3.7162 3.7169 3.7453 3.7479 3.7867 3.7898 7.5893 7.5895 7.6233 7.6238 7.8574 7.8575 8.1257 8.1274 8.1591 8.1606 8.2595 8.2614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2492-0.2133 ( 17924 PWs) bands (ev): -18.0197 -18.0197 -18.0189 -18.0189 -14.9760 -14.9758 -14.9739 -14.9738 -14.8651 -14.8650 -14.8641 -14.8639 -12.8455 -12.8455 -12.8195 -12.8195 -12.3664 -12.3663 -12.3585 -12.3585 -12.3427 -12.3423 -12.3250 -12.3249 -12.2511 -12.2508 -12.2416 -12.2415 -10.6065 -10.6065 -10.6060 -10.6060 -5.9816 -5.9814 -5.9794 -5.9791 -5.9406 -5.9404 -5.9306 -5.9305 -4.9163 -4.9158 -4.9082 -4.9079 -3.4634 -3.4626 -3.4301 -3.4297 -2.5842 -2.5827 -2.5490 -2.5430 -2.4251 -2.4234 -2.4178 -2.4153 -1.9689 -1.9421 -1.9282 -1.9243 -1.7494 -1.7467 -1.7402 -1.7241 -1.6066 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.4983 0.1001 ( 17908 PWs) bands (ev): -18.0182 -18.0182 -18.0166 -18.0166 -14.9792 -14.9792 -14.9749 -14.9749 -14.8662 -14.8662 -14.8643 -14.8643 -12.8276 -12.8276 -12.7826 -12.7826 -12.3724 -12.3724 -12.3656 -12.3656 -12.3506 -12.3506 -12.3472 -12.3472 -12.2974 -12.2974 -12.2438 -12.2438 -10.5952 -10.5952 -10.5856 -10.5856 -5.9749 -5.9749 -5.9653 -5.9653 -5.9557 -5.9557 -5.9335 -5.9335 -4.9225 -4.9225 -4.9143 -4.9143 -3.4451 -3.4451 -3.4449 -3.4449 -2.5615 -2.5615 -2.5020 -2.5020 -2.4186 -2.4186 -2.4151 -2.4151 -1.9574 -1.9574 -1.9110 -1.9110 -1.7965 -1.7965 -1.7907 -1.7907 -1.5570 -1.5570 -1.4855 -1.4855 -1.4042 -1.4042 -1.3648 -1.3648 -1.2810 -1.2810 -1.1878 -1.1878 -1.0783 -1.0783 -1.0651 -1.0651 -1.0161 -1.0161 -0.9693 -0.9693 -0.6132 -0.6132 -0.5851 -0.5851 -0.5235 -0.5235 -0.5054 -0.5054 -0.3665 -0.3665 -0.3306 -0.3306 -0.2435 -0.2435 -0.2380 -0.2380 -0.1353 -0.1353 -0.0853 -0.0853 0.1995 0.1995 0.2382 0.2382 0.3255 0.3255 0.4578 0.4578 0.4686 0.4686 0.5796 0.5796 3.3894 3.3894 3.4109 3.4109 3.6985 3.6985 3.7113 3.7113 3.8106 3.8106 3.8525 3.8525 7.7049 7.7049 7.7262 7.7262 7.8546 7.8546 7.8943 7.8943 7.9301 7.9301 8.2207 8.2207 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4983 0.2634 ( 17938 PWs) bands (ev): -18.0178 -18.0178 -18.0170 -18.0170 -14.9781 -14.9781 -14.9760 -14.9760 -14.8658 -14.8657 -14.8648 -14.8648 -12.8172 -12.8172 -12.7948 -12.7948 -12.3701 -12.3699 -12.3670 -12.3668 -12.3499 -12.3499 -12.3484 -12.3484 -12.2835 -12.2833 -12.2567 -12.2565 -10.5928 -10.5928 -10.5880 -10.5880 -5.9717 -5.9717 -5.9671 -5.9671 -5.9511 -5.9510 -5.9398 -5.9397 -4.9202 -4.9201 -4.9161 -4.9160 -3.4450 -3.4449 -3.4446 -3.4445 -2.5494 -2.5469 -2.5208 -2.5187 -2.4198 -2.4160 -2.4150 -2.4135 -1.9667 -1.9586 -1.9442 -1.9363 -1.7730 -1.7667 -1.7667 -1.7624 -1.5541 -1.5527 -1.5210 -1.5128 -1.3957 -1.3935 -1.3774 -1.3752 -1.2538 -1.2497 -1.2065 -1.2012 -1.0640 -1.0583 -1.0556 -1.0490 -1.0242 -1.0182 -0.9929 -0.9887 -0.6097 -0.5980 -0.5893 -0.5849 -0.5371 -0.5242 -0.5211 -0.5073 -0.3902 -0.3653 -0.3581 -0.3471 -0.2344 -0.2223 -0.2092 -0.1932 -0.1481 -0.1324 -0.1115 -0.0955 0.2036 0.2188 0.2189 0.2404 0.3591 0.3884 0.4292 0.4498 0.4786 0.4881 0.5371 0.5445 3.3942 3.3960 3.4049 3.4067 3.7048 3.7086 3.7122 3.7160 3.8147 3.8160 3.8371 3.8377 7.7126 7.7126 7.7233 7.7238 7.8560 7.8564 7.8769 7.8774 7.9740 7.9740 8.1120 8.1133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.9123 ev ! total energy = -537.45795650 Ry Harris-Foulkes estimate = -537.45795651 Ry estimated scf accuracy < 6.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.81665309 Ry hartree contribution = 110.94554020 Ry xc contribution = -166.91228467 Ry ewald contribution = -344.67455894 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file AlSCl7.save init_run : 15.35s CPU 8.76s WALL ( 1 calls) electrons : 380.91s CPU 261.45s WALL ( 1 calls) Called by init_run: wfcinit : 13.27s CPU 7.45s WALL ( 1 calls) potinit : 0.19s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 301.24s CPU 219.79s WALL ( 11 calls) sum_band : 70.48s CPU 36.58s WALL ( 11 calls) v_of_rho : 0.26s CPU 0.14s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.24s CPU 0.13s WALL ( 11 calls) newd : 9.24s CPU 5.03s WALL ( 11 calls) mix_rho : 0.30s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.36s CPU 0.72s WALL ( 483 calls) cegterg : 279.50s CPU 208.62s WALL ( 231 calls) Called by sum_band: sum_band:bec : 16.37s CPU 8.29s WALL ( 231 calls) addusdens : 2.24s CPU 1.40s WALL ( 11 calls) Called by *egterg: h_psi : 198.90s CPU 130.49s WALL ( 1137 calls) s_psi : 23.59s CPU 18.84s WALL ( 1137 calls) g_psi : 0.19s CPU 0.18s WALL ( 885 calls) cdiaghg : 42.85s CPU 41.97s WALL ( 1095 calls) cegterg:over : 8.52s CPU 8.52s WALL ( 885 calls) cegterg:upda : 7.67s CPU 7.28s WALL ( 885 calls) cegterg:last : 2.40s CPU 2.39s WALL ( 231 calls) cdiaghg:chol : 2.02s CPU 2.02s WALL ( 1095 calls) cdiaghg:inve : 1.48s CPU 1.51s WALL ( 1095 calls) cdiaghg:para : 3.29s CPU 3.20s WALL ( 2190 calls) Called by h_psi: h_psi:vloc : 147.02s CPU 93.09s WALL ( 1137 calls) h_psi:vnl : 51.52s CPU 37.13s WALL ( 1137 calls) add_vuspsi : 27.78s CPU 20.14s WALL ( 1137 calls) General routines calbec : 37.75s CPU 24.08s WALL ( 1368 calls) fft : 0.82s CPU 0.42s WALL ( 335 calls) ffts : 0.12s CPU 0.08s WALL ( 88 calls) fftw : 175.55s CPU 106.97s WALL ( 419348 calls) interpolate : 0.26s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 96.51s CPU 64.24s WALL ( 419771 calls) PWSCF : 6m48.21s CPU 4m47.55s WALL This run was terminated on: 15:30:23 15Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=