Program PWSCF v.5.1.1 starts on 28Nov2015 at 21:36: 8 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), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 40 11 2253 1068 165 Max 67 41 12 2257 1091 170 Sum 3187 1951 561 108197 51741 8081 bravais-lattice index = 14 lattice parameter (alat) = 11.2993 a.u. unit-cell volume = 1083.5811 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.299258 celldm(2)= 1.000000 celldm(3)= 0.782548 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.280536 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.280536 0.959843 0.000000 ) a(3) = ( 0.000000 0.000000 0.782548 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.292273 -0.000000 ) b(2) = ( 0.000000 1.041837 -0.000000 ) b(3) = ( 0.000000 0.000000 1.277876 ) PseudoPot. # 1 for F read from file: /home/autes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/autes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cl read from file: /home/autes/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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) C 4.00 12.01070 C( 1.00) Cl 7.00 35.45300 Cl( 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 = 2 180 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 ) ( 0.3912742 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 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: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2555752), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5111505), wk = 0.0250000 k( 4) = ( 0.0000000 0.2604591 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2604591 0.2555752), wk = 0.0500000 k( 6) = ( 0.0000000 0.2604591 0.5111505), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5209183 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5209183 0.2555752), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5209183 0.5111505), wk = 0.0250000 k( 10) = ( 0.2500000 0.0730682 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0730682 0.2555752), wk = 0.0500000 k( 12) = ( 0.2500000 0.0730682 0.5111505), wk = 0.0500000 k( 13) = ( 0.2500000 0.3335274 -0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.3335274 0.2555752), wk = 0.0500000 k( 15) = ( 0.2500000 0.3335274 0.5111505), wk = 0.0500000 k( 16) = ( 0.2500000 -0.4478501 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.4478501 0.2555752), wk = 0.0500000 k( 18) = ( 0.2500000 -0.4478501 0.5111505), wk = 0.0500000 k( 19) = ( 0.2500000 -0.1873909 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.1873909 0.2555752), wk = 0.0500000 k( 21) = ( 0.2500000 -0.1873909 0.5111505), wk = 0.0500000 k( 22) = ( -0.5000000 -0.1461364 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 -0.1461364 0.2555752), wk = 0.0250000 k( 24) = ( -0.5000000 -0.1461364 0.5111505), wk = 0.0250000 k( 25) = ( -0.5000000 0.1143227 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.1143227 0.2555752), wk = 0.0500000 k( 27) = ( -0.5000000 0.1143227 0.5111505), wk = 0.0500000 k( 28) = ( -0.5000000 -0.6670547 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.6670547 0.2555752), wk = 0.0250000 k( 30) = ( -0.5000000 -0.6670547 0.5111505), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0250000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0250000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0250000 k( 10) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0250000 k( 11) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0500000 k( 12) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0500000 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0250000 k( 14) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0500000 k( 15) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0500000 k( 16) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0500000 k( 18) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0500000 k( 19) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0250000 k( 20) = ( 0.2500000 -0.2500000 0.2000000), wk = 0.0500000 k( 21) = ( 0.2500000 -0.2500000 0.4000000), wk = 0.0500000 k( 22) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0125000 k( 23) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0250000 k( 24) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0250000 k( 25) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0250000 k( 26) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0500000 k( 27) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0500000 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 108197 G-vectors FFT dimensions: ( 72, 72, 54) Smooth grid: 51741 G-vectors FFT dimensions: ( 54, 54, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 286, 76) NL pseudopotentials 0.39 Mb ( 143, 180) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2254) G-vector shells 0.01 Mb ( 1137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 286, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.42 Mb ( 180, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 63.99991, renormalised to 64.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 61.0 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 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 = 9.27E-04, avg # of iterations = 1.1 total cpu time spent up to now is 96.8 secs total energy = -386.31086905 Ry Harris-Foulkes estimate = -386.52762883 Ry estimated scf accuracy < 0.57751013 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 110.2 secs total energy = -386.35684181 Ry Harris-Foulkes estimate = -386.37351642 Ry estimated scf accuracy < 0.07576386 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 4.6 total cpu time spent up to now is 126.8 secs total energy = -386.35997509 Ry Harris-Foulkes estimate = -386.36216648 Ry estimated scf accuracy < 0.01933487 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.02E-05, avg # of iterations = 4.3 total cpu time spent up to now is 141.6 secs total energy = -386.36107125 Ry Harris-Foulkes estimate = -386.36106702 Ry estimated scf accuracy < 0.00090417 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.41E-06, avg # of iterations = 6.5 total cpu time spent up to now is 162.1 secs total energy = -386.36111819 Ry Harris-Foulkes estimate = -386.36114909 Ry estimated scf accuracy < 0.00010076 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.57E-07, avg # of iterations = 2.0 total cpu time spent up to now is 179.1 secs total energy = -386.36113534 Ry Harris-Foulkes estimate = -386.36113706 Ry estimated scf accuracy < 0.00001243 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.0 total cpu time spent up to now is 195.9 secs total energy = -386.36113729 Ry Harris-Foulkes estimate = -386.36113743 Ry estimated scf accuracy < 0.00000355 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.54E-09, avg # of iterations = 2.0 total cpu time spent up to now is 212.4 secs total energy = -386.36113823 Ry Harris-Foulkes estimate = -386.36113778 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.7 total cpu time spent up to now is 228.6 secs total energy = -386.36113846 Ry Harris-Foulkes estimate = -386.36113824 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-11, avg # of iterations = 2.0 total cpu time spent up to now is 245.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6449 PWs) bands (ev): -27.3639 -27.3639 -27.3039 -27.3039 -24.6516 -24.6516 -24.6438 -24.6438 -24.6428 -24.6428 -24.6083 -24.6083 -14.8370 -14.8370 -14.7691 -14.7691 -10.5760 -10.5760 -10.3122 -10.3122 -8.4750 -8.4750 -8.4337 -8.4337 -8.3914 -8.3914 -8.2908 -8.2908 -7.6132 -7.6132 -7.2077 -7.2077 -4.7955 -4.7955 -4.7501 -4.7501 -4.5600 -4.5600 -4.4886 -4.4886 -4.0956 -4.0956 -3.7898 -3.7898 -3.5703 -3.5703 -3.5311 -3.5311 -3.0513 -3.0513 -2.9181 -2.9181 -2.8915 -2.8915 -2.3885 -2.3885 -0.9710 -0.9710 -0.8527 -0.8527 -0.6129 -0.6129 -0.5654 -0.5654 6.0771 6.0771 6.3998 6.3998 7.1856 7.1856 8.9843 8.9843 9.2843 9.2843 9.8285 9.8285 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 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 0.2556 ( 6468 PWs) bands (ev): -27.3520 -27.3520 -27.3032 -27.3032 -24.6593 -24.6593 -24.6434 -24.6434 -24.6425 -24.6425 -24.6240 -24.6240 -14.8316 -14.8316 -14.7773 -14.7773 -10.5269 -10.5269 -10.3029 -10.3029 -8.4194 -8.4194 -8.3968 -8.3968 -8.3726 -8.3726 -8.3126 -8.3126 -7.5778 -7.5778 -7.2547 -7.2547 -4.8126 -4.8126 -4.7750 -4.7750 -4.6447 -4.6447 -4.5817 -4.5817 -3.9838 -3.9838 -3.8615 -3.8615 -3.6528 -3.6528 -3.5632 -3.5632 -2.9913 -2.9913 -2.8953 -2.8953 -2.8538 -2.8538 -2.4316 -2.4316 -0.9534 -0.9534 -0.8323 -0.8323 -0.6461 -0.6461 -0.6272 -0.6272 6.1390 6.1390 6.4185 6.4185 7.5958 7.5958 8.9205 8.9205 9.2980 9.2980 9.5871 9.5871 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 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 0.5112 ( 6518 PWs) bands (ev): -27.3268 -27.3268 -27.3080 -27.3080 -24.6676 -24.6676 -24.6539 -24.6539 -24.6425 -24.6425 -24.6422 -24.6422 -14.8168 -14.8168 -14.7964 -14.7964 -10.4163 -10.4163 -10.3245 -10.3245 -8.3884 -8.3884 -8.3588 -8.3588 -8.3053 -8.3053 -8.2844 -8.2844 -7.4840 -7.4840 -7.3645 -7.3645 -4.8196 -4.8196 -4.8076 -4.8076 -4.7619 -4.7619 -4.7438 -4.7438 -3.9485 -3.9485 -3.8547 -3.8547 -3.7967 -3.7967 -3.6515 -3.6515 -2.8937 -2.8937 -2.8635 -2.8635 -2.7236 -2.7236 -2.5563 -2.5563 -0.8943 -0.8943 -0.8102 -0.8102 -0.7373 -0.7373 -0.6904 -0.6904 6.2605 6.2605 6.3810 6.3810 8.6044 8.6044 8.9068 8.9068 9.1539 9.1539 9.3148 9.3148 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 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 0.2605-0.0000 ( 6463 PWs) bands (ev): -27.3584 -27.3584 -27.3092 -27.3092 -24.6534 -24.6534 -24.6449 -24.6449 -24.6366 -24.6366 -24.6117 -24.6117 -14.8468 -14.8468 -14.7719 -14.7719 -10.5229 -10.5228 -10.3360 -10.3360 -8.4668 -8.4657 -8.4401 -8.4383 -8.3779 -8.3760 -8.3032 -8.3022 -7.5558 -7.5553 -7.2632 -7.2621 -4.7661 -4.7654 -4.7460 -4.7435 -4.5720 -4.5693 -4.4876 -4.4868 -4.0286 -4.0238 -3.7463 -3.7408 -3.6583 -3.6376 -3.5686 -3.5452 -3.0402 -3.0382 -2.9459 -2.9443 -2.8625 -2.8556 -2.5092 -2.5032 -0.9924 -0.9891 -0.8939 -0.8903 -0.6610 -0.6605 -0.5724 -0.5666 6.2001 6.2033 6.3952 6.3971 7.5875 7.5885 9.1031 9.1041 9.4081 9.4084 9.8888 9.8903 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 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 0.2605 0.2556 ( 6468 PWs) bands (ev): -27.3475 -27.3475 -27.3075 -27.3075 -24.6594 -24.6593 -24.6467 -24.6467 -24.6387 -24.6387 -24.6247 -24.6246 -14.8410 -14.8410 -14.7808 -14.7808 -10.4784 -10.4784 -10.3198 -10.3197 -8.4148 -8.4130 -8.3987 -8.3948 -8.3670 -8.3629 -8.3187 -8.3172 -7.5293 -7.5289 -7.2959 -7.2949 -4.8022 -4.8008 -4.7686 -4.7663 -4.6383 -4.6352 -4.5705 -4.5684 -4.0024 -3.9981 -3.7751 -3.7700 -3.7512 -3.7449 -3.5637 -3.5551 -2.9858 -2.9840 -2.9172 -2.9157 -2.8367 -2.8318 -2.5429 -2.5386 -0.9686 -0.9632 -0.8724 -0.8657 -0.6813 -0.6782 -0.6296 -0.6219 6.2396 6.2420 6.4265 6.4276 7.9600 7.9615 9.0618 9.0630 9.4056 9.4070 9.7596 9.7616 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 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 0.2605 0.5112 ( 6476 PWs) bands (ev): -27.3249 -27.3249 -27.3094 -27.3094 -24.6692 -24.6692 -24.6595 -24.6595 -24.6411 -24.6410 -24.6367 -24.6367 -14.8246 -14.8246 -14.8018 -14.8018 -10.3849 -10.3849 -10.3198 -10.3197 -8.3849 -8.3840 -8.3652 -8.3643 -8.2954 -8.2945 -8.2838 -8.2827 -7.4590 -7.4590 -7.3727 -7.3720 -4.8473 -4.8443 -4.8204 -4.8172 -4.7292 -4.7253 -4.7033 -4.6994 -4.0343 -4.0337 -3.9531 -3.9515 -3.6999 -3.6989 -3.6080 -3.6060 -2.8948 -2.8934 -2.8729 -2.8716 -2.7508 -2.7491 -2.6348 -2.6333 -0.9001 -0.8872 -0.8344 -0.8102 -0.7547 -0.7354 -0.7199 -0.7088 6.3314 6.3327 6.4187 6.4195 8.7885 8.7909 9.0919 9.0930 9.2625 9.2635 9.6148 9.6191 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 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 = 0.0000-0.5209 0.0000 ( 6456 PWs) bands (ev): -27.3514 -27.3514 -27.3161 -27.3161 -24.6564 -24.6564 -24.6379 -24.6379 -24.6370 -24.6370 -24.6157 -24.6157 -14.8563 -14.8563 -14.7750 -14.7750 -10.4151 -10.4151 -10.4143 -10.4143 -8.4521 -8.4521 -8.4506 -8.4506 -8.3479 -8.3479 -8.3284 -8.3284 -7.4489 -7.4489 -7.3666 -7.3666 -4.7606 -4.7606 -4.6951 -4.6951 -4.6021 -4.6021 -4.4848 -4.4848 -3.8533 -3.8533 -3.8263 -3.8263 -3.6603 -3.6603 -3.6216 -3.6216 -3.0002 -3.0002 -2.9968 -2.9968 -2.7337 -2.7337 -2.7234 -2.7234 -1.0215 -1.0215 -0.9112 -0.9112 -0.7108 -0.7108 -0.5728 -0.5728 6.3353 6.3353 6.3612 6.3612 8.5571 8.5571 8.6154 8.6154 9.4803 9.4803 10.1052 10.1052 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 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 = 0.0000-0.5209 0.2556 ( 6470 PWs) bands (ev): -27.3417 -27.3417 -27.3130 -27.3130 -24.6604 -24.6604 -24.6435 -24.6435 -24.6414 -24.6414 -24.6245 -24.6244 -14.8500 -14.8500 -14.7846 -14.7846 -10.3835 -10.3835 -10.3832 -10.3831 -8.4080 -8.4051 -8.4036 -8.4014 -8.3459 -8.3432 -8.3331 -8.3308 -7.4417 -7.4416 -7.3750 -7.3749 -4.8079 -4.8073 -4.7032 -4.7025 -4.6753 -4.6734 -4.5529 -4.5501 -3.9211 -3.9181 -3.9164 -3.9093 -3.6464 -3.6388 -3.6290 -3.6199 -2.9595 -2.9578 -2.9548 -2.9533 -2.7390 -2.7388 -2.7304 -2.7294 -0.9879 -0.9840 -0.8927 -0.8871 -0.7240 -0.7215 -0.6197 -0.6176 6.3717 6.3727 6.3914 6.3933 8.7003 8.7017 8.8840 8.8840 9.5075 9.5076 10.0666 10.0670 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 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 = 0.0000-0.5209 0.5112 ( 6464 PWs) bands (ev): -27.3225 -27.3225 -27.3114 -27.3114 -24.6705 -24.6705 -24.6635 -24.6635 -24.6395 -24.6394 -24.6334 -24.6334 -14.8322 -14.8322 -14.8074 -14.8074 -10.3344 -10.3344 -10.3343 -10.3343 -8.3800 -8.3774 -8.3748 -8.3721 -8.2847 -8.2833 -8.2819 -8.2808 -7.4201 -7.4201 -7.3944 -7.3943 -4.8594 -4.8574 -4.8081 -4.8053 -4.7172 -4.7145 -4.6707 -4.6671 -4.0658 -4.0632 -4.0585 -4.0554 -3.6150 -3.6097 -3.6084 -3.6024 -2.8915 -2.8890 -2.8870 -2.8853 -2.7475 -2.7471 -2.7379 -2.7376 -0.9047 -0.8970 -0.8402 -0.8327 -0.7640 -0.7631 -0.7187 -0.7144 6.4115 6.4134 6.4408 6.4432 8.9903 8.9932 9.1763 9.1774 9.6326 9.6330 9.7234 9.7262 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 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 0.0731-0.0000 ( 6463 PWs) bands (ev): -27.3584 -27.3584 -27.3092 -27.3092 -24.6534 -24.6534 -24.6449 -24.6449 -24.6366 -24.6366 -24.6117 -24.6117 -14.8468 -14.8468 -14.7719 -14.7719 -10.5229 -10.5228 -10.3360 -10.3360 -8.4668 -8.4657 -8.4401 -8.4383 -8.3779 -8.3760 -8.3032 -8.3022 -7.5558 -7.5553 -7.2632 -7.2621 -4.7661 -4.7654 -4.7460 -4.7435 -4.5720 -4.5693 -4.4876 -4.4868 -4.0286 -4.0238 -3.7463 -3.7408 -3.6583 -3.6376 -3.5686 -3.5452 -3.0402 -3.0382 -2.9459 -2.9443 -2.8625 -2.8556 -2.5092 -2.5032 -0.9924 -0.9891 -0.8939 -0.8903 -0.6610 -0.6605 -0.5724 -0.5666 6.2001 6.2033 6.3952 6.3971 7.5875 7.5885 9.1031 9.1041 9.4081 9.4084 9.8888 9.8903 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 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 0.0731 0.2556 ( 6468 PWs) bands (ev): -27.3475 -27.3475 -27.3075 -27.3075 -24.6594 -24.6593 -24.6467 -24.6467 -24.6387 -24.6387 -24.6247 -24.6246 -14.8410 -14.8410 -14.7808 -14.7808 -10.4784 -10.4784 -10.3198 -10.3197 -8.4148 -8.4130 -8.3987 -8.3948 -8.3670 -8.3629 -8.3187 -8.3172 -7.5293 -7.5289 -7.2959 -7.2949 -4.8022 -4.8008 -4.7686 -4.7663 -4.6383 -4.6352 -4.5705 -4.5684 -4.0024 -3.9981 -3.7751 -3.7700 -3.7512 -3.7449 -3.5637 -3.5551 -2.9858 -2.9840 -2.9172 -2.9157 -2.8367 -2.8318 -2.5429 -2.5386 -0.9686 -0.9632 -0.8724 -0.8657 -0.6813 -0.6782 -0.6296 -0.6219 6.2396 6.2420 6.4265 6.4276 7.9600 7.9615 9.0618 9.0630 9.4056 9.4070 9.7596 9.7616 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 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 0.0731 0.5112 ( 6476 PWs) bands (ev): -27.3249 -27.3249 -27.3094 -27.3094 -24.6692 -24.6692 -24.6595 -24.6595 -24.6411 -24.6410 -24.6367 -24.6367 -14.8246 -14.8246 -14.8018 -14.8018 -10.3849 -10.3849 -10.3198 -10.3197 -8.3849 -8.3840 -8.3652 -8.3643 -8.2954 -8.2945 -8.2838 -8.2827 -7.4590 -7.4590 -7.3727 -7.3720 -4.8473 -4.8443 -4.8204 -4.8172 -4.7292 -4.7253 -4.7033 -4.6994 -4.0343 -4.0337 -3.9531 -3.9515 -3.6999 -3.6989 -3.6080 -3.6060 -2.8948 -2.8934 -2.8729 -2.8716 -2.7508 -2.7491 -2.6348 -2.6333 -0.9001 -0.8872 -0.8344 -0.8102 -0.7547 -0.7354 -0.7199 -0.7088 6.3314 6.3327 6.4187 6.4195 8.7885 8.7909 9.0919 9.0930 9.2625 9.2635 9.6148 9.6191 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 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 0.3335-0.0000 ( 6451 PWs) bands (ev): -27.3514 -27.3514 -27.3161 -27.3161 -24.6543 -24.6542 -24.6460 -24.6459 -24.6297 -24.6296 -24.6170 -24.6170 -14.8744 -14.8744 -14.7556 -14.7556 -10.4607 -10.4607 -10.3725 -10.3725 -8.4516 -8.4514 -8.4494 -8.4490 -8.3495 -8.3465 -8.3302 -8.3284 -7.5574 -7.5573 -7.2381 -7.2380 -4.7567 -4.7527 -4.7130 -4.7126 -4.5935 -4.5896 -4.4834 -4.4832 -3.8597 -3.8469 -3.8327 -3.8232 -3.6757 -3.6620 -3.6351 -3.6212 -3.0471 -3.0442 -2.9983 -2.9976 -2.9746 -2.9733 -2.4192 -2.4185 -1.0143 -1.0134 -0.9502 -0.9437 -0.7074 -0.7052 -0.5655 -0.5574 6.2775 6.2794 6.3709 6.3714 8.3010 8.3024 9.0707 9.0719 9.4918 9.4918 9.9560 9.9591 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 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 0.3335 0.2556 ( 6472 PWs) bands (ev): -27.3418 -27.3418 -27.3130 -27.3130 -24.6556 -24.6556 -24.6546 -24.6546 -24.6311 -24.6311 -24.6284 -24.6284 -14.8649 -14.8649 -14.7689 -14.7689 -10.4221 -10.4220 -10.3470 -10.3469 -8.4072 -8.4030 -8.4023 -8.3998 -8.3476 -8.3420 -8.3351 -8.3326 -7.5278 -7.5276 -7.2755 -7.2754 -4.8022 -4.7982 -4.7572 -4.7560 -4.6262 -4.6223 -4.5641 -4.5630 -3.9336 -3.9277 -3.9053 -3.8999 -3.6588 -3.6515 -3.6222 -3.6148 -2.9969 -2.9940 -2.9575 -2.9570 -2.9258 -2.9257 -2.4762 -2.4760 -0.9924 -0.9860 -0.9206 -0.9122 -0.7210 -0.7138 -0.6215 -0.6119 6.3182 6.3194 6.4339 6.4341 8.6164 8.6176 9.0877 9.0890 9.3744 9.3757 9.9354 9.9378 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 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 0.3335 0.5112 ( 6484 PWs) bands (ev): -27.3225 -27.3225 -27.3114 -27.3114 -24.6696 -24.6695 -24.6649 -24.6649 -24.6378 -24.6378 -24.6347 -24.6347 -14.8381 -14.8381 -14.8014 -14.8014 -10.3498 -10.3497 -10.3189 -10.3188 -8.3791 -8.3766 -8.3715 -8.3714 -8.2859 -8.2851 -8.2830 -8.2811 -7.4519 -7.4516 -7.3603 -7.3601 -4.8674 -4.8646 -4.8419 -4.8417 -4.6821 -4.6798 -4.6749 -4.6741 -4.0717 -4.0708 -4.0557 -4.0542 -3.6178 -3.6165 -3.6040 -3.6022 -2.8938 -2.8921 -2.8875 -2.8868 -2.8085 -2.8082 -2.6274 -2.6268 -0.9173 -0.8976 -0.8649 -0.8407 -0.7663 -0.7569 -0.7377 -0.7236 6.4067 6.4071 6.4738 6.4738 9.0742 9.0760 9.2677 9.2679 9.4525 9.4538 9.7902 9.7912 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 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 = 0.2500-0.4479 0.0000 ( 6455 PWs) bands (ev): -27.3467 -27.3467 -27.3206 -27.3206 -24.6590 -24.6590 -24.6384 -24.6384 -24.6300 -24.6299 -24.6197 -24.6197 -14.8887 -14.8887 -14.7549 -14.7549 -10.4309 -10.4308 -10.3659 -10.3658 -8.4620 -8.4607 -8.4370 -8.4354 -8.3597 -8.3585 -8.3063 -8.3049 -7.4898 -7.4883 -7.3086 -7.3078 -4.7541 -4.7522 -4.6936 -4.6919 -4.6144 -4.6128 -4.4845 -4.4834 -4.0069 -4.0033 -3.7125 -3.7058 -3.6724 -3.6507 -3.5982 -3.5738 -3.0476 -3.0465 -3.0308 -3.0225 -2.9458 -2.9442 -2.5219 -2.5164 -1.0364 -1.0356 -0.9419 -0.9358 -0.7327 -0.7309 -0.5666 -0.5626 6.2814 6.2832 6.4087 6.4102 8.4886 8.4893 9.2598 9.2607 9.5861 9.5873 10.0734 10.0767 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 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 = 0.2500-0.4479 0.2556 ( 6468 PWs) bands (ev): -27.3379 -27.3379 -27.3166 -27.3166 -24.6585 -24.6585 -24.6470 -24.6469 -24.6375 -24.6374 -24.6271 -24.6270 -14.8778 -14.8778 -14.7694 -14.7693 -10.3939 -10.3938 -10.3388 -10.3387 -8.4118 -8.4094 -8.3922 -8.3899 -8.3562 -8.3544 -8.3186 -8.3161 -7.4706 -7.4693 -7.3289 -7.3282 -4.7971 -4.7956 -4.7206 -4.7189 -4.6702 -4.6673 -4.5700 -4.5669 -3.9883 -3.9846 -3.7832 -3.7757 -3.7344 -3.7290 -3.5867 -3.5785 -2.9996 -2.9982 -2.9792 -2.9734 -2.9110 -2.9098 -2.5736 -2.5698 -1.0129 -1.0100 -0.9229 -0.9163 -0.7486 -0.7444 -0.6167 -0.6128 6.3747 6.3773 6.4286 6.4303 8.6820 8.6832 9.5073 9.5100 9.5916 9.5932 10.0117 10.0150 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 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 = 0.2500-0.4479 0.5112 ( 6467 PWs) bands (ev): -27.3209 -27.3209 -27.3127 -27.3127 -24.6670 -24.6670 -24.6620 -24.6620 -24.6431 -24.6431 -24.6352 -24.6351 -14.8470 -14.8470 -14.8055 -14.8055 -10.3276 -10.3276 -10.3050 -10.3049 -8.3743 -8.3737 -8.3627 -8.3597 -8.2963 -8.2930 -8.2859 -8.2851 -7.4239 -7.4230 -7.3732 -7.3730 -4.8504 -4.8488 -4.8051 -4.8026 -4.7322 -4.7296 -4.7004 -4.6969 -4.0208 -4.0199 -3.9634 -3.9616 -3.6982 -3.6970 -3.6219 -3.6200 -2.9015 -2.9013 -2.8789 -2.8779 -2.8452 -2.8442 -2.7023 -2.7010 -0.9262 -0.9174 -0.8758 -0.8642 -0.7948 -0.7832 -0.7404 -0.7338 6.4678 6.4695 6.4843 6.4857 9.1301 9.1339 9.4922 9.4961 9.7354 9.7375 9.8368 9.8395 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 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 = 0.2500-0.1874-0.0000 ( 6454 PWs) bands (ev): -27.3552 -27.3552 -27.3122 -27.3122 -24.6562 -24.6562 -24.6453 -24.6453 -24.6307 -24.6307 -24.6146 -24.6146 -14.8649 -14.8649 -14.7675 -14.7675 -10.4995 -10.4994 -10.3228 -10.3228 -8.4676 -8.4673 -8.4350 -8.4343 -8.3788 -8.3783 -8.2891 -8.2887 -7.4735 -7.4732 -7.3469 -7.3460 -4.7525 -4.7520 -4.7489 -4.7483 -4.5835 -4.5829 -4.4904 -4.4896 -4.0812 -4.0794 -3.7584 -3.7579 -3.5764 -3.5744 -3.5421 -3.5418 -3.0573 -3.0541 -2.9264 -2.9234 -2.7892 -2.7815 -2.6839 -2.6771 -1.0044 -1.0013 -0.9006 -0.8987 -0.6852 -0.6846 -0.5738 -0.5723 6.2397 6.2440 6.4165 6.4192 7.6554 7.6558 9.4744 9.4748 9.4835 9.4865 10.0648 10.0660 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 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 = 0.2500-0.1874 0.2556 ( 6466 PWs) bands (ev): -27.3449 -27.3449 -27.3099 -27.3099 -24.6542 -24.6542 -24.6534 -24.6534 -24.6328 -24.6327 -24.6293 -24.6293 -14.8570 -14.8570 -14.7782 -14.7782 -10.4560 -10.4558 -10.3058 -10.3058 -8.4141 -8.4137 -8.3882 -8.3882 -8.3729 -8.3718 -8.3092 -8.3089 -7.4617 -7.4614 -7.3587 -7.3578 -4.7782 -4.7778 -4.7750 -4.7748 -4.6530 -4.6529 -4.5811 -4.5802 -3.9824 -3.9811 -3.8305 -3.8302 -3.6647 -3.6645 -3.5754 -3.5743 -2.9982 -2.9955 -2.8996 -2.8973 -2.7852 -2.7802 -2.7010 -2.6965 -0.9842 -0.9813 -0.8838 -0.8815 -0.7072 -0.7059 -0.6258 -0.6242 6.2994 6.3033 6.4334 6.4350 8.0147 8.0162 9.4177 9.4197 9.6128 9.6143 9.8938 9.8945 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 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 = 0.2500-0.1874 0.5112 ( 6471 PWs) bands (ev): -27.3238 -27.3238 -27.3103 -27.3103 -24.6657 -24.6657 -24.6560 -24.6560 -24.6465 -24.6465 -24.6386 -24.6386 -14.8348 -14.8348 -14.8047 -14.8047 -10.3651 -10.3651 -10.3035 -10.3034 -8.3786 -8.3785 -8.3522 -8.3520 -8.3067 -8.3060 -8.2897 -8.2890 -7.4283 -7.4278 -7.3885 -7.3877 -4.8152 -4.8150 -4.7945 -4.7942 -4.7532 -4.7516 -4.7472 -4.7454 -3.9256 -3.9251 -3.8551 -3.8538 -3.8070 -3.8067 -3.6640 -3.6636 -2.8979 -2.8966 -2.8638 -2.8632 -2.7686 -2.7673 -2.7344 -2.7334 -0.9045 -0.9024 -0.8443 -0.8412 -0.7617 -0.7568 -0.7393 -0.7358 6.3875 6.3897 6.4435 6.4441 8.8727 8.8767 9.3800 9.3809 9.5633 9.5638 9.5801 9.5859 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 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 =-0.5000-0.1461 0.0000 ( 6456 PWs) bands (ev): -27.3514 -27.3514 -27.3161 -27.3161 -24.6564 -24.6564 -24.6379 -24.6379 -24.6370 -24.6370 -24.6157 -24.6157 -14.8563 -14.8563 -14.7750 -14.7750 -10.4151 -10.4151 -10.4143 -10.4143 -8.4521 -8.4521 -8.4506 -8.4506 -8.3479 -8.3479 -8.3284 -8.3284 -7.4489 -7.4489 -7.3666 -7.3666 -4.7606 -4.7606 -4.6951 -4.6951 -4.6021 -4.6021 -4.4848 -4.4848 -3.8533 -3.8533 -3.8263 -3.8263 -3.6603 -3.6603 -3.6216 -3.6216 -3.0002 -3.0002 -2.9968 -2.9968 -2.7337 -2.7337 -2.7234 -2.7234 -1.0215 -1.0215 -0.9112 -0.9112 -0.7108 -0.7108 -0.5728 -0.5728 6.3353 6.3353 6.3612 6.3612 8.5571 8.5571 8.6154 8.6154 9.4803 9.4803 10.1053 10.1053 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 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 =-0.5000-0.1461 0.2556 ( 6470 PWs) bands (ev): -27.3417 -27.3417 -27.3130 -27.3130 -24.6604 -24.6604 -24.6435 -24.6435 -24.6414 -24.6414 -24.6245 -24.6244 -14.8500 -14.8500 -14.7846 -14.7846 -10.3835 -10.3835 -10.3832 -10.3831 -8.4080 -8.4051 -8.4036 -8.4014 -8.3459 -8.3432 -8.3331 -8.3308 -7.4417 -7.4416 -7.3750 -7.3749 -4.8079 -4.8073 -4.7032 -4.7025 -4.6753 -4.6734 -4.5529 -4.5501 -3.9211 -3.9181 -3.9164 -3.9093 -3.6464 -3.6388 -3.6290 -3.6199 -2.9595 -2.9578 -2.9548 -2.9533 -2.7390 -2.7388 -2.7304 -2.7294 -0.9879 -0.9840 -0.8927 -0.8871 -0.7240 -0.7215 -0.6197 -0.6176 6.3717 6.3727 6.3914 6.3933 8.7003 8.7017 8.8840 8.8840 9.5075 9.5076 10.0666 10.0670 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 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 =-0.5000-0.1461 0.5112 ( 6464 PWs) bands (ev): -27.3225 -27.3225 -27.3114 -27.3114 -24.6705 -24.6705 -24.6635 -24.6635 -24.6395 -24.6394 -24.6334 -24.6334 -14.8322 -14.8322 -14.8074 -14.8074 -10.3344 -10.3344 -10.3343 -10.3343 -8.3800 -8.3774 -8.3748 -8.3721 -8.2847 -8.2833 -8.2819 -8.2808 -7.4201 -7.4201 -7.3944 -7.3943 -4.8594 -4.8574 -4.8081 -4.8053 -4.7172 -4.7145 -4.6707 -4.6671 -4.0658 -4.0632 -4.0585 -4.0554 -3.6150 -3.6097 -3.6084 -3.6024 -2.8915 -2.8890 -2.8870 -2.8853 -2.7475 -2.7471 -2.7379 -2.7376 -0.9047 -0.8970 -0.8402 -0.8327 -0.7640 -0.7631 -0.7187 -0.7144 6.4115 6.4134 6.4408 6.4432 8.9903 8.9932 9.1763 9.1774 9.6326 9.6330 9.7234 9.7262 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 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 0.1143 0.0000 ( 6455 PWs) bands (ev): -27.3467 -27.3467 -27.3206 -27.3206 -24.6590 -24.6590 -24.6384 -24.6384 -24.6300 -24.6299 -24.6197 -24.6197 -14.8887 -14.8887 -14.7549 -14.7549 -10.4309 -10.4308 -10.3659 -10.3658 -8.4620 -8.4607 -8.4370 -8.4354 -8.3597 -8.3585 -8.3063 -8.3049 -7.4898 -7.4883 -7.3086 -7.3078 -4.7541 -4.7522 -4.6936 -4.6919 -4.6144 -4.6128 -4.4845 -4.4834 -4.0069 -4.0033 -3.7125 -3.7058 -3.6724 -3.6507 -3.5982 -3.5738 -3.0476 -3.0465 -3.0308 -3.0225 -2.9458 -2.9442 -2.5219 -2.5164 -1.0364 -1.0356 -0.9419 -0.9358 -0.7327 -0.7309 -0.5666 -0.5626 6.2814 6.2832 6.4087 6.4102 8.4886 8.4893 9.2598 9.2607 9.5861 9.5873 10.0734 10.0766 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 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 0.1143 0.2556 ( 6468 PWs) bands (ev): -27.3379 -27.3379 -27.3166 -27.3166 -24.6585 -24.6585 -24.6470 -24.6469 -24.6375 -24.6374 -24.6271 -24.6270 -14.8778 -14.8778 -14.7694 -14.7693 -10.3939 -10.3938 -10.3388 -10.3387 -8.4118 -8.4094 -8.3922 -8.3899 -8.3562 -8.3544 -8.3186 -8.3161 -7.4706 -7.4693 -7.3289 -7.3282 -4.7971 -4.7956 -4.7206 -4.7189 -4.6702 -4.6673 -4.5700 -4.5669 -3.9883 -3.9846 -3.7832 -3.7757 -3.7344 -3.7290 -3.5867 -3.5785 -2.9996 -2.9982 -2.9792 -2.9734 -2.9110 -2.9098 -2.5736 -2.5698 -1.0129 -1.0100 -0.9229 -0.9163 -0.7486 -0.7444 -0.6167 -0.6128 6.3747 6.3773 6.4286 6.4303 8.6820 8.6832 9.5073 9.5100 9.5916 9.5932 10.0118 10.0150 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 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 0.1143 0.5112 ( 6467 PWs) bands (ev): -27.3209 -27.3209 -27.3127 -27.3127 -24.6670 -24.6670 -24.6620 -24.6620 -24.6431 -24.6431 -24.6352 -24.6351 -14.8470 -14.8470 -14.8055 -14.8055 -10.3276 -10.3276 -10.3050 -10.3049 -8.3743 -8.3737 -8.3627 -8.3597 -8.2963 -8.2930 -8.2859 -8.2851 -7.4239 -7.4230 -7.3732 -7.3730 -4.8504 -4.8488 -4.8051 -4.8026 -4.7322 -4.7296 -4.7004 -4.6969 -4.0208 -4.0199 -3.9634 -3.9616 -3.6982 -3.6970 -3.6219 -3.6200 -2.9015 -2.9013 -2.8789 -2.8779 -2.8452 -2.8442 -2.7023 -2.7010 -0.9262 -0.9174 -0.8758 -0.8642 -0.7948 -0.7832 -0.7404 -0.7338 6.4678 6.4695 6.4843 6.4857 9.1301 9.1339 9.4922 9.4961 9.7354 9.7375 9.8368 9.8395 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 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 =-0.5000-0.6671 0.0000 ( 6460 PWs) bands (ev): -27.3389 -27.3389 -27.3281 -27.3281 -24.6617 -24.6617 -24.6314 -24.6314 -24.6286 -24.6286 -24.6256 -24.6256 -14.9131 -14.9131 -14.7427 -14.7427 -10.4297 -10.4297 -10.3344 -10.3344 -8.4655 -8.4655 -8.4268 -8.4268 -8.3649 -8.3649 -8.2876 -8.2876 -7.5144 -7.5144 -7.2643 -7.2643 -4.7477 -4.7477 -4.6678 -4.6678 -4.6468 -4.6468 -4.4851 -4.4851 -4.0635 -4.0635 -3.7369 -3.7369 -3.6019 -3.6019 -3.5582 -3.5582 -3.1734 -3.1734 -3.0612 -3.0612 -2.9310 -2.9310 -2.4571 -2.4571 -1.0625 -1.0625 -0.9499 -0.9499 -0.7524 -0.7524 -0.5576 -0.5576 6.2144 6.2144 6.4526 6.4526 9.0580 9.0580 9.0764 9.0764 9.7058 9.7058 10.2741 10.2741 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 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 =-0.5000-0.6671 0.2556 ( 6484 PWs) bands (ev): -27.3315 -27.3315 -27.3228 -27.3228 -24.6579 -24.6579 -24.6430 -24.6430 -24.6407 -24.6407 -24.6287 -24.6287 -14.8990 -14.8990 -14.7606 -14.7606 -10.3898 -10.3898 -10.3089 -10.3089 -8.4134 -8.4134 -8.3799 -8.3799 -8.3634 -8.3634 -8.3059 -8.3059 -7.4874 -7.4874 -7.2928 -7.2928 -4.7842 -4.7842 -4.7133 -4.7133 -4.6846 -4.6846 -4.5903 -4.5903 -3.9795 -3.9795 -3.8029 -3.8029 -3.6911 -3.6911 -3.5879 -3.5879 -3.1012 -3.1012 -3.0041 -3.0041 -2.9005 -2.9005 -2.5265 -2.5265 -1.0443 -1.0443 -0.9372 -0.9372 -0.7715 -0.7715 -0.6114 -0.6114 6.3509 6.3509 6.4779 6.4779 9.1534 9.1534 9.1747 9.1747 10.0938 10.0939 10.2626 10.2626 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 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 =-0.5000-0.6671 0.5112 ( 6478 PWs) bands (ev): -27.3184 -27.3184 -27.3150 -27.3150 -24.6615 -24.6615 -24.6606 -24.6606 -24.6483 -24.6483 -24.6371 -24.6371 -14.8593 -14.8593 -14.8061 -14.8061 -10.3149 -10.3149 -10.2816 -10.2816 -8.3687 -8.3687 -8.3456 -8.3456 -8.3089 -8.3089 -8.2897 -8.2897 -7.4234 -7.4234 -7.3549 -7.3549 -4.8342 -4.8342 -4.7730 -4.7730 -4.7602 -4.7602 -4.7466 -4.7466 -3.9094 -3.9094 -3.8646 -3.8646 -3.8176 -3.8176 -3.6767 -3.6767 -2.9206 -2.9206 -2.9015 -2.9015 -2.8629 -2.8629 -2.7038 -2.7038 -0.9476 -0.9476 -0.8991 -0.8991 -0.8181 -0.8181 -0.7515 -0.7515 6.5160 6.5160 6.5266 6.5266 9.3740 9.3740 9.3907 9.3907 10.2146 10.2146 10.2226 10.2226 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 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 0.8782 ev ! total energy = -386.36113868 Ry Harris-Foulkes estimate = -386.36113847 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -281.60847856 Ry hartree contribution = 167.93919884 Ry xc contribution = -88.39557953 Ry ewald contribution = -184.29627942 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CClF3.save init_run : 10.54s CPU 25.41s WALL ( 1 calls) electrons : 177.75s CPU 184.58s WALL ( 1 calls) Called by init_run: wfcinit : 4.42s CPU 5.23s WALL ( 1 calls) potinit : 0.59s CPU 2.61s WALL ( 1 calls) Called by electrons: c_bands : 151.93s CPU 155.18s WALL ( 11 calls) sum_band : 21.91s CPU 22.92s WALL ( 11 calls) v_of_rho : 0.45s CPU 1.69s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.42s CPU 1.04s WALL ( 11 calls) newd : 3.35s CPU 3.71s WALL ( 11 calls) mix_rho : 0.39s CPU 1.63s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.42s WALL ( 690 calls) cegterg : 146.76s CPU 149.69s WALL ( 330 calls) Called by sum_band: sum_band:bec : 1.84s CPU 1.91s WALL ( 330 calls) addusdens : 1.34s CPU 1.44s WALL ( 11 calls) Called by *egterg: h_psi : 74.55s CPU 75.96s WALL ( 1360 calls) s_psi : 8.52s CPU 8.57s WALL ( 1360 calls) g_psi : 0.17s CPU 0.31s WALL ( 1000 calls) cdiaghg : 40.11s CPU 40.00s WALL ( 1300 calls) cegterg:over : 11.28s CPU 11.07s WALL ( 1000 calls) cegterg:upda : 2.93s CPU 3.19s WALL ( 1000 calls) cegterg:last : 1.66s CPU 1.75s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 56.61s CPU 57.36s WALL ( 1360 calls) h_psi:vnl : 17.78s CPU 18.37s WALL ( 1360 calls) add_vuspsi : 6.75s CPU 7.16s WALL ( 1360 calls) General routines calbec : 15.21s CPU 15.18s WALL ( 1690 calls) fft : 1.01s CPU 2.46s WALL ( 335 calls) ffts : 0.04s CPU 0.04s WALL ( 88 calls) fftw : 63.06s CPU 64.03s WALL ( 298904 calls) interpolate : 0.18s CPU 0.21s WALL ( 88 calls) Parallel routines fft_scatter : 40.06s CPU 40.54s WALL ( 299327 calls) PWSCF : 3m19.97s CPU 4m26.06s WALL This run was terminated on: 21:40:30 28Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=