Program PWSCF v.5.4.0 starts on 20Mar2017 at 21:35:10 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 23 6 2178 1030 151 Max 39 24 7 2185 1058 161 Sum 2775 1689 475 157053 75181 11195 bravais-lattice index = 14 lattice parameter (alat) = 10.8735 a.u. unit-cell volume = 1572.6701 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 5 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 10.873483 celldm(2)= 0.899027 celldm(3)= 1.377650 celldm(4)= 0.156434 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 0.899027 0.000000 ) a(3) = ( 0.000000 0.215512 1.360689 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.112314 -0.176173 ) b(3) = ( 0.000000 0.000000 0.734922 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c 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 1059 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. # 4 for C read from file: /users/gautes/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. # 5 for F read from file: /users/gautes/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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) B 3.00 10.81100 B( 1.00) C 4.00 12.01070 C( 1.00) F 7.00 18.99840 F( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2449739), wk = 0.0333333 k( 3) = ( 0.0000000 0.2224628 -0.0352346), wk = 0.0333333 k( 4) = ( 0.0000000 0.2224628 0.2097393), wk = 0.0333333 k( 5) = ( 0.0000000 0.2224628 -0.2802085), wk = 0.0333333 k( 6) = ( 0.0000000 0.4449256 -0.0704693), wk = 0.0333333 k( 7) = ( 0.0000000 0.4449256 0.1745046), wk = 0.0333333 k( 8) = ( 0.0000000 0.4449256 -0.3154432), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2449739), wk = 0.0666667 k( 11) = ( 0.2500000 0.2224628 -0.0352346), wk = 0.0666667 k( 12) = ( 0.2500000 0.2224628 0.2097393), wk = 0.0666667 k( 13) = ( 0.2500000 0.2224628 -0.2802085), wk = 0.0666667 k( 14) = ( 0.2500000 0.4449256 -0.0704693), wk = 0.0666667 k( 15) = ( 0.2500000 0.4449256 0.1745046), wk = 0.0666667 k( 16) = ( 0.2500000 0.4449256 -0.3154432), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2449739), wk = 0.0333333 k( 19) = ( -0.5000000 0.2224628 -0.0352346), wk = 0.0333333 k( 20) = ( -0.5000000 0.2224628 0.2097393), wk = 0.0333333 k( 21) = ( -0.5000000 0.2224628 -0.2802085), wk = 0.0333333 k( 22) = ( -0.5000000 0.4449256 -0.0704693), wk = 0.0333333 k( 23) = ( -0.5000000 0.4449256 0.1745046), wk = 0.0333333 k( 24) = ( -0.5000000 0.4449256 -0.3154432), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0666667 k( 11) = ( 0.2500000 0.2000000 -0.0000000), wk = 0.0666667 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0666667 k( 14) = ( 0.2500000 0.4000000 -0.0000000), wk = 0.0666667 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0666667 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0666667 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 Dense grid: 157053 G-vectors FFT dimensions: ( 64, 60, 90) Smooth grid: 75181 G-vectors FFT dimensions: ( 50, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 278, 110) NL pseudopotentials 0.49 Mb ( 139, 232) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.02 Mb ( 2182) G-vector shells 0.02 Mb ( 2099) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 278, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 0.78 Mb ( 232, 2, 110) Arrays for rho mixing 0.94 Mb ( 7680, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 91.99922, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 19.3 secs total energy = -497.60216029 Ry Harris-Foulkes estimate = -498.75890292 Ry estimated scf accuracy < 1.89223534 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-03, avg # of iterations = 2.2 total cpu time spent up to now is 30.5 secs total energy = -497.84355840 Ry Harris-Foulkes estimate = -498.41151356 Ry estimated scf accuracy < 1.05245688 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 2.4 total cpu time spent up to now is 41.3 secs total energy = -498.07959943 Ry Harris-Foulkes estimate = -498.19479514 Ry estimated scf accuracy < 0.25705376 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 2.8 total cpu time spent up to now is 51.4 secs total energy = -498.13209838 Ry Harris-Foulkes estimate = -498.15029574 Ry estimated scf accuracy < 0.04267183 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-05, avg # of iterations = 3.1 total cpu time spent up to now is 62.8 secs total energy = -498.14049186 Ry Harris-Foulkes estimate = -498.14104337 Ry estimated scf accuracy < 0.00140088 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-06, avg # of iterations = 5.7 total cpu time spent up to now is 77.5 secs total energy = -498.14077340 Ry Harris-Foulkes estimate = -498.14078353 Ry estimated scf accuracy < 0.00004076 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-08, avg # of iterations = 2.4 total cpu time spent up to now is 88.5 secs total energy = -498.14078310 Ry Harris-Foulkes estimate = -498.14078480 Ry estimated scf accuracy < 0.00000367 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-09, avg # of iterations = 2.9 total cpu time spent up to now is 99.9 secs total energy = -498.14078415 Ry Harris-Foulkes estimate = -498.14078471 Ry estimated scf accuracy < 0.00000129 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.1 total cpu time spent up to now is 110.0 secs total energy = -498.14078442 Ry Harris-Foulkes estimate = -498.14078442 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.0 total cpu time spent up to now is 121.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9389 PWs) bands (ev): -24.5718 -24.5718 -24.5350 -24.5350 -24.0202 -24.0202 -24.0012 -24.0012 -22.8684 -22.8684 -22.8625 -22.8625 -22.6957 -22.6957 -22.6845 -22.6845 -18.2981 -18.2981 -18.2801 -18.2801 -13.3260 -13.3260 -13.2807 -13.2807 -9.0515 -9.0515 -9.0002 -9.0002 -7.8697 -7.8697 -7.6694 -7.6694 -7.1585 -7.1585 -7.0254 -7.0254 -6.9281 -6.9281 -6.8803 -6.8803 -6.6265 -6.6265 -6.6009 -6.6009 -6.0582 -6.0582 -6.0353 -6.0353 -5.9343 -5.9343 -5.8859 -5.8859 -4.2494 -4.2494 -4.1603 -4.1603 -4.0592 -4.0592 -4.0129 -4.0129 -3.5066 -3.5066 -3.2923 -3.2923 -3.2639 -3.2639 -3.1903 -3.1903 -3.1245 -3.1245 -3.0607 -3.0607 -2.9727 -2.9727 -2.9550 -2.9550 -2.7291 -2.7291 -2.6864 -2.6864 -2.6752 -2.6752 -2.4882 -2.4882 -2.2601 -2.2601 -2.1884 -2.1884 -2.0259 -2.0259 -2.0134 -2.0134 4.2605 4.2605 4.2824 4.2824 5.0085 5.0085 5.1384 5.1384 6.4224 6.4224 8.1986 8.1986 8.4439 8.4439 9.1412 9.1412 9.6109 9.6109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2450 ( 9372 PWs) bands (ev): -24.5709 -24.5709 -24.5354 -24.5354 -24.0229 -24.0229 -23.9991 -23.9991 -22.8689 -22.8689 -22.8617 -22.8617 -22.6945 -22.6945 -22.6859 -22.6859 -18.2941 -18.2941 -18.2837 -18.2837 -13.3281 -13.3280 -13.2777 -13.2777 -9.0538 -9.0537 -9.0078 -9.0077 -7.9045 -7.9041 -7.6345 -7.6340 -7.1578 -7.1570 -7.0444 -7.0433 -6.9589 -6.9555 -6.8922 -6.8891 -6.5978 -6.5975 -6.5521 -6.5507 -6.0819 -6.0706 -6.0108 -6.0072 -5.9304 -5.9187 -5.8989 -5.8939 -4.3106 -4.3104 -4.0998 -4.0990 -4.0424 -4.0414 -3.9672 -3.9663 -3.5707 -3.5702 -3.3007 -3.2899 -3.2742 -3.2689 -3.2292 -3.2222 -3.1212 -3.1139 -3.0655 -3.0639 -2.9526 -2.9483 -2.9230 -2.9181 -2.7872 -2.7817 -2.6985 -2.6937 -2.6306 -2.6234 -2.5325 -2.5297 -2.2510 -2.2386 -2.2070 -2.1989 -2.0310 -2.0296 -1.9944 -1.9932 4.2266 4.2271 4.3199 4.3204 5.0058 5.0059 5.1481 5.1483 6.6493 6.6500 7.4232 7.4241 9.0636 9.0646 9.2197 9.2207 9.5121 9.5125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225-0.0352 ( 9388 PWs) bands (ev): -24.5697 -24.5697 -24.5347 -24.5347 -24.0185 -24.0185 -24.0016 -24.0016 -22.8706 -22.8706 -22.8624 -22.8624 -22.6959 -22.6959 -22.6847 -22.6847 -18.3007 -18.3007 -18.2854 -18.2854 -13.3246 -13.3246 -13.2725 -13.2725 -9.0947 -9.0944 -9.0346 -9.0344 -7.8314 -7.8304 -7.6564 -7.6557 -7.1732 -7.1721 -7.0198 -7.0178 -6.9796 -6.9761 -6.8655 -6.8613 -6.6286 -6.6268 -6.5698 -6.5682 -6.0690 -6.0595 -6.0280 -6.0154 -5.9371 -5.9237 -5.8629 -5.8528 -4.2027 -4.2013 -4.1300 -4.1293 -4.0268 -4.0254 -3.9556 -3.9543 -3.4908 -3.4893 -3.3904 -3.3745 -3.3215 -3.3121 -3.2020 -3.1915 -3.1504 -3.1452 -3.1328 -3.1171 -2.9390 -2.9342 -2.8994 -2.8887 -2.7280 -2.7216 -2.6863 -2.6763 -2.6636 -2.6568 -2.4736 -2.4668 -2.3060 -2.2979 -2.2108 -2.2027 -2.0608 -2.0532 -2.0123 -2.0046 4.2134 4.2144 4.3334 4.3338 5.0397 5.0399 5.1427 5.1434 6.6078 6.6088 8.3101 8.3108 8.6118 8.6120 9.0913 9.0917 9.4003 9.4012 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225 0.2097 ( 9394 PWs) bands (ev): -24.5690 -24.5690 -24.5352 -24.5352 -24.0210 -24.0210 -23.9994 -23.9994 -22.8713 -22.8713 -22.8617 -22.8617 -22.6951 -22.6951 -22.6856 -22.6856 -18.2986 -18.2986 -18.2871 -18.2871 -13.3230 -13.3230 -13.2730 -13.2730 -9.1224 -9.1221 -9.0107 -9.0105 -7.8407 -7.8392 -7.6719 -7.6698 -7.1785 -7.1774 -7.0542 -7.0510 -7.0067 -7.0039 -6.8428 -6.8397 -6.5941 -6.5924 -6.5066 -6.5039 -6.0803 -6.0786 -6.0036 -6.0011 -5.9237 -5.9140 -5.8883 -5.8803 -4.1953 -4.1940 -4.0878 -4.0873 -4.0555 -4.0542 -3.8867 -3.8844 -3.5489 -3.5465 -3.3981 -3.3894 -3.3604 -3.3518 -3.2225 -3.2131 -3.1682 -3.1610 -3.1141 -3.1011 -2.9329 -2.9286 -2.8707 -2.8600 -2.7528 -2.7515 -2.7039 -2.6963 -2.6289 -2.6200 -2.5167 -2.5114 -2.2778 -2.2673 -2.2156 -2.2151 -2.0450 -2.0420 -2.0159 -2.0105 4.2365 4.2376 4.3120 4.3122 5.0401 5.0401 5.1517 5.1528 6.8872 6.8878 7.6113 7.6127 8.8298 8.8306 9.2487 9.2505 9.3972 9.3987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225-0.2802 ( 9394 PWs) bands (ev): -24.5689 -24.5689 -24.5352 -24.5352 -24.0188 -24.0188 -24.0018 -24.0018 -22.8709 -22.8709 -22.8619 -22.8619 -22.6930 -22.6930 -22.6876 -22.6876 -18.2956 -18.2956 -18.2901 -18.2901 -13.3260 -13.3260 -13.2701 -13.2701 -9.0954 -9.0952 -9.0435 -9.0433 -7.8634 -7.8622 -7.6284 -7.6269 -7.1738 -7.1730 -7.0439 -7.0419 -6.9789 -6.9765 -6.8804 -6.8774 -6.6239 -6.6219 -6.5060 -6.5025 -6.0736 -6.0604 -6.0224 -6.0194 -5.9494 -5.9445 -5.8387 -5.8338 -4.2542 -4.2537 -4.1086 -4.1067 -3.9789 -3.9772 -3.9138 -3.9131 -3.5430 -3.5410 -3.3736 -3.3594 -3.3403 -3.3254 -3.2533 -3.2395 -3.1612 -3.1444 -3.1115 -3.0987 -2.9234 -2.9205 -2.8725 -2.8688 -2.7856 -2.7790 -2.6851 -2.6774 -2.6006 -2.5975 -2.5436 -2.5360 -2.2857 -2.2816 -2.2249 -2.2210 -2.0492 -2.0462 -1.9958 -1.9930 4.2019 4.2029 4.3445 4.3447 5.0370 5.0372 5.1487 5.1494 6.8241 6.8253 7.6439 7.6441 9.0222 9.0230 9.1442 9.1449 9.3850 9.3858 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449-0.0705 ( 9380 PWs) bands (ev): -24.5662 -24.5662 -24.5344 -24.5344 -24.0150 -24.0150 -24.0028 -24.0028 -22.8735 -22.8735 -22.8629 -22.8629 -22.6961 -22.6961 -22.6848 -22.6848 -18.3039 -18.3039 -18.2949 -18.2949 -13.3218 -13.3218 -13.2597 -13.2597 -9.1461 -9.1458 -9.1006 -9.1005 -7.7646 -7.7638 -7.6476 -7.6469 -7.2007 -7.1998 -7.0446 -7.0426 -6.9637 -6.9629 -6.8964 -6.8942 -6.6080 -6.6072 -6.5301 -6.5293 -6.0668 -6.0556 -6.0402 -6.0275 -5.8848 -5.8745 -5.8428 -5.8341 -4.2111 -4.2102 -4.0010 -4.0005 -3.9311 -3.9310 -3.8618 -3.8606 -3.4727 -3.4631 -3.4506 -3.4426 -3.4372 -3.4293 -3.2622 -3.2538 -3.2326 -3.2287 -3.1453 -3.1447 -2.8867 -2.8858 -2.8146 -2.8092 -2.7541 -2.7517 -2.6745 -2.6711 -2.6009 -2.5995 -2.5208 -2.5176 -2.3454 -2.3414 -2.2215 -2.2175 -2.0783 -2.0759 -2.0433 -2.0409 4.2215 4.2219 4.3062 4.3064 5.0992 5.0993 5.1421 5.1427 7.2326 7.2342 8.1474 8.1491 8.7822 8.7827 9.0323 9.0325 9.1409 9.1419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449 0.1745 ( 9391 PWs) bands (ev): -24.5657 -24.5657 -24.5348 -24.5348 -24.0149 -24.0149 -24.0030 -24.0030 -22.8743 -22.8743 -22.8622 -22.8622 -22.6942 -22.6942 -22.6868 -22.6868 -18.3034 -18.3034 -18.2951 -18.2951 -13.3180 -13.3180 -13.2622 -13.2622 -9.1963 -9.1961 -9.0482 -9.0481 -7.7527 -7.7515 -7.7042 -7.7028 -7.1942 -7.1930 -7.0881 -7.0855 -6.9896 -6.9876 -6.8764 -6.8741 -6.5412 -6.5398 -6.4811 -6.4808 -6.0877 -6.0847 -5.9965 -5.9926 -5.9325 -5.9259 -5.8225 -5.8157 -4.1239 -4.1225 -4.0525 -4.0514 -3.9415 -3.9408 -3.8000 -3.7956 -3.4916 -3.4909 -3.4781 -3.4669 -3.4473 -3.4399 -3.2974 -3.2895 -3.2385 -3.2288 -3.1891 -3.1845 -2.9102 -2.9076 -2.7980 -2.7883 -2.7163 -2.7140 -2.6794 -2.6712 -2.6129 -2.6104 -2.5333 -2.5278 -2.3249 -2.3149 -2.2577 -2.2482 -2.0637 -2.0586 -2.0405 -2.0331 4.2365 4.2371 4.3005 4.3008 5.1016 5.1020 5.1518 5.1527 7.4415 7.4426 8.1193 8.1199 8.5418 8.5425 8.6518 8.6526 9.2595 9.2599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449-0.3154 ( 9394 PWs) bands (ev): -24.5656 -24.5656 -24.5348 -24.5348 -24.0114 -24.0114 -24.0067 -24.0067 -22.8741 -22.8741 -22.8623 -22.8623 -22.6926 -22.6926 -22.6884 -22.6884 -18.3003 -18.3003 -18.2981 -18.2981 -13.3198 -13.3197 -13.2606 -13.2606 -9.1839 -9.1838 -9.0648 -9.0647 -7.7778 -7.7758 -7.6676 -7.6651 -7.1977 -7.1961 -7.0707 -7.0672 -6.9875 -6.9849 -6.8867 -6.8848 -6.5740 -6.5718 -6.4698 -6.4664 -6.0616 -6.0601 -6.0204 -6.0140 -5.9513 -5.9486 -5.7983 -5.7914 -4.1831 -4.1820 -4.0091 -4.0062 -3.9369 -3.9354 -3.8095 -3.8076 -3.4903 -3.4838 -3.4717 -3.4596 -3.4211 -3.4094 -3.3158 -3.3135 -3.2265 -3.2202 -3.1926 -3.1838 -2.8892 -2.8879 -2.8065 -2.8027 -2.7394 -2.7321 -2.6657 -2.6590 -2.5867 -2.5857 -2.5696 -2.5663 -2.3252 -2.3196 -2.2567 -2.2496 -2.0696 -2.0628 -2.0279 -2.0201 4.2200 4.2204 4.3118 4.3119 5.0964 5.0965 5.1529 5.1536 7.4887 7.4902 8.0350 8.0355 8.3495 8.3506 8.9202 8.9208 9.3196 9.3204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9376 PWs) bands (ev): -24.5647 -24.5647 -24.5386 -24.5386 -24.0188 -24.0188 -24.0054 -24.0054 -22.8678 -22.8677 -22.8636 -22.8636 -22.6943 -22.6943 -22.6864 -22.6864 -18.2970 -18.2970 -18.2843 -18.2843 -13.3145 -13.3144 -13.2824 -13.2824 -9.0858 -9.0856 -9.0487 -9.0486 -7.7963 -7.7960 -7.6526 -7.6526 -7.1599 -7.1565 -7.0355 -7.0286 -6.9425 -6.9353 -6.9256 -6.9201 -6.5976 -6.5964 -6.5584 -6.5573 -6.0535 -6.0465 -6.0405 -6.0309 -5.9347 -5.9265 -5.8975 -5.8868 -4.1974 -4.1967 -4.1410 -4.1404 -4.0347 -4.0344 -4.0079 -4.0057 -3.4444 -3.4410 -3.3298 -3.3281 -3.3199 -3.3153 -3.2197 -3.2181 -3.1937 -3.1882 -3.1389 -3.1321 -2.9610 -2.9580 -2.9491 -2.9482 -2.7049 -2.6981 -2.6760 -2.6713 -2.6328 -2.6259 -2.4873 -2.4854 -2.2730 -2.2697 -2.2117 -2.2099 -2.0401 -2.0383 -2.0303 -2.0294 4.2410 4.2413 4.2465 4.2474 5.0558 5.0572 5.1458 5.1461 6.7471 6.7472 8.4198 8.4198 8.5285 8.5288 8.7209 8.7214 9.5579 9.5588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2450 ( 9368 PWs) bands (ev): -24.5641 -24.5641 -24.5389 -24.5389 -24.0208 -24.0208 -24.0039 -24.0039 -22.8681 -22.8681 -22.8630 -22.8630 -22.6934 -22.6934 -22.6874 -22.6874 -18.2941 -18.2941 -18.2868 -18.2868 -13.3158 -13.3158 -13.2802 -13.2801 -9.0876 -9.0875 -9.0582 -9.0581 -7.8184 -7.8178 -7.6271 -7.6267 -7.1551 -7.1525 -7.0431 -7.0391 -6.9790 -6.9756 -6.9340 -6.9303 -6.5629 -6.5614 -6.5272 -6.5241 -6.0709 -6.0602 -6.0198 -6.0139 -5.9268 -5.9159 -5.8989 -5.8918 -4.2237 -4.2235 -4.0874 -4.0866 -4.0255 -4.0242 -3.9824 -3.9812 -3.4943 -3.4930 -3.3454 -3.3344 -3.3149 -3.3092 -3.2908 -3.2868 -3.1673 -3.1597 -3.1427 -3.1398 -2.9547 -2.9498 -2.9184 -2.9140 -2.7272 -2.7211 -2.6849 -2.6798 -2.5979 -2.5922 -2.5247 -2.5215 -2.2703 -2.2626 -2.2308 -2.2295 -2.0378 -2.0363 -2.0097 -2.0069 4.2166 4.2173 4.2734 4.2741 5.0615 5.0630 5.1499 5.1503 6.9625 6.9632 7.6929 7.6937 8.8436 8.8441 9.0326 9.0329 9.4459 9.4474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225-0.0352 ( 9391 PWs) bands (ev): -24.5631 -24.5631 -24.5383 -24.5383 -24.0171 -24.0171 -24.0052 -24.0052 -22.8696 -22.8696 -22.8638 -22.8638 -22.6945 -22.6945 -22.6866 -22.6866 -18.3000 -18.3000 -18.2892 -18.2892 -13.3154 -13.3154 -13.2779 -13.2778 -9.1188 -9.1186 -9.0217 -9.0215 -7.8182 -7.8177 -7.6549 -7.6543 -7.1488 -7.1456 -7.0612 -7.0546 -6.9629 -6.9586 -6.9229 -6.9159 -6.6008 -6.6000 -6.5363 -6.5347 -6.0674 -6.0593 -6.0270 -6.0200 -5.9327 -5.9255 -5.8726 -5.8638 -4.1614 -4.1602 -4.0960 -4.0936 -4.0411 -4.0394 -3.9349 -3.9327 -3.4429 -3.4384 -3.3864 -3.3780 -3.3365 -3.3301 -3.2493 -3.2427 -3.2058 -3.1939 -3.1230 -3.1132 -2.9508 -2.9462 -2.9043 -2.9008 -2.7362 -2.7326 -2.6734 -2.6644 -2.6123 -2.6050 -2.4995 -2.4931 -2.3020 -2.2967 -2.2240 -2.2185 -2.0688 -2.0655 -2.0266 -2.0216 4.2248 4.2259 4.3075 4.3085 5.0536 5.0547 5.1417 5.1428 6.9006 6.9015 8.4909 8.4916 8.5855 8.5862 8.8852 8.8865 9.4225 9.4234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225 0.2097 ( 9392 PWs) bands (ev): -24.5626 -24.5626 -24.5386 -24.5386 -24.0190 -24.0190 -24.0036 -24.0036 -22.8700 -22.8700 -22.8633 -22.8633 -22.6940 -22.6940 -22.6873 -22.6873 -18.2985 -18.2985 -18.2904 -18.2904 -13.3141 -13.3140 -13.2780 -13.2780 -9.1314 -9.1312 -9.0155 -9.0154 -7.8253 -7.8241 -7.6644 -7.6630 -7.1617 -7.1593 -7.0926 -7.0889 -6.9792 -6.9760 -6.9035 -6.8989 -6.5526 -6.5506 -6.4998 -6.4966 -6.0750 -6.0677 -6.0206 -6.0101 -5.9113 -5.9086 -5.8895 -5.8854 -4.1498 -4.1482 -4.0858 -4.0838 -4.0176 -4.0160 -3.9094 -3.9074 -3.4890 -3.4836 -3.3947 -3.3844 -3.3689 -3.3650 -3.2757 -3.2674 -3.2048 -3.1901 -3.1320 -3.1290 -2.9407 -2.9348 -2.8866 -2.8850 -2.7152 -2.7102 -2.6866 -2.6803 -2.6259 -2.6189 -2.5221 -2.5176 -2.3014 -2.2948 -2.2197 -2.2148 -2.0508 -2.0501 -2.0258 -2.0201 4.2409 4.2419 4.2942 4.2953 5.0546 5.0557 5.1457 5.1468 7.1822 7.1826 7.8342 7.8352 8.7562 8.7572 9.1302 9.1311 9.2890 9.2905 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225-0.2802 ( 9382 PWs) bands (ev): -24.5624 -24.5624 -24.5385 -24.5385 -24.0174 -24.0174 -24.0054 -24.0054 -22.8698 -22.8698 -22.8634 -22.8634 -22.6925 -22.6925 -22.6887 -22.6887 -18.2963 -18.2963 -18.2925 -18.2925 -13.3162 -13.3162 -13.2761 -13.2760 -9.1224 -9.1222 -9.0290 -9.0288 -7.8358 -7.8349 -7.6366 -7.6355 -7.1519 -7.1502 -7.0733 -7.0697 -6.9780 -6.9756 -6.9311 -6.9280 -6.5789 -6.5774 -6.4912 -6.4879 -6.0710 -6.0591 -6.0218 -6.0181 -5.9464 -5.9377 -5.8620 -5.8545 -4.1693 -4.1682 -4.0834 -4.0810 -3.9847 -3.9835 -3.9257 -3.9242 -3.4961 -3.4924 -3.3831 -3.3775 -3.3345 -3.3279 -3.2901 -3.2830 -3.2143 -3.2129 -3.1323 -3.1273 -2.9383 -2.9341 -2.8809 -2.8796 -2.7405 -2.7342 -2.6700 -2.6589 -2.5896 -2.5799 -2.5442 -2.5391 -2.3064 -2.3043 -2.2391 -2.2371 -2.0552 -2.0523 -2.0081 -2.0057 4.2195 4.2204 4.3128 4.3138 5.0552 5.0564 5.1464 5.1474 7.0996 7.1007 7.8987 7.8990 8.8061 8.8070 9.0154 9.0159 9.3780 9.3798 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449-0.0705 ( 9388 PWs) bands (ev): -24.5603 -24.5603 -24.5378 -24.5378 -24.0140 -24.0140 -24.0053 -24.0053 -22.8721 -22.8721 -22.8646 -22.8646 -22.6948 -22.6948 -22.6868 -22.6868 -18.3042 -18.3042 -18.2977 -18.2977 -13.3158 -13.3158 -13.2716 -13.2716 -9.1096 -9.1094 -9.0472 -9.0472 -7.8043 -7.8038 -7.6998 -7.6992 -7.1327 -7.1313 -7.0958 -7.0905 -7.0106 -7.0095 -6.8911 -6.8849 -6.5978 -6.5968 -6.5307 -6.5294 -6.0638 -6.0549 -6.0331 -6.0243 -5.9049 -5.8961 -5.8558 -5.8462 -4.1561 -4.1549 -4.0187 -4.0169 -3.9164 -3.9156 -3.8650 -3.8623 -3.4541 -3.4508 -3.4350 -3.4268 -3.3972 -3.3882 -3.2746 -3.2683 -3.2105 -3.2016 -3.1443 -3.1323 -2.9169 -2.9141 -2.8630 -2.8613 -2.7561 -2.7538 -2.6371 -2.6322 -2.5876 -2.5817 -2.5550 -2.5462 -2.3438 -2.3382 -2.2353 -2.2326 -2.0809 -2.0798 -2.0471 -2.0456 4.2592 4.2599 4.3208 4.3218 5.0690 5.0696 5.1198 5.1213 7.4423 7.4436 8.2829 8.2845 8.7532 8.7537 8.9637 8.9653 9.2299 9.2308 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449 0.1745 ( 9400 PWs) bands (ev): -24.5599 -24.5599 -24.5381 -24.5381 -24.0139 -24.0139 -24.0055 -24.0055 -22.8726 -22.8726 -22.8641 -22.8641 -22.6935 -22.6935 -22.6883 -22.6883 -18.3037 -18.3037 -18.2978 -18.2978 -13.3129 -13.3129 -13.2732 -13.2732 -9.1396 -9.1395 -9.0186 -9.0186 -7.8026 -7.8019 -7.7327 -7.7319 -7.1421 -7.1386 -7.1292 -7.1266 -7.0290 -7.0245 -6.8787 -6.8733 -6.5261 -6.5246 -6.4922 -6.4912 -6.0709 -6.0664 -6.0271 -6.0136 -5.9187 -5.9092 -5.8484 -5.8419 -4.1057 -4.1038 -4.0540 -4.0516 -3.9120 -3.9086 -3.8064 -3.8045 -3.4948 -3.4885 -3.4404 -3.4355 -3.4202 -3.4077 -3.3145 -3.3087 -3.2193 -3.2083 -3.1555 -3.1460 -2.9274 -2.9245 -2.8537 -2.8509 -2.7306 -2.7249 -2.6550 -2.6503 -2.6022 -2.5963 -2.5608 -2.5533 -2.3199 -2.3125 -2.2588 -2.2505 -2.0629 -2.0603 -2.0452 -2.0390 4.2713 4.2720 4.3170 4.3181 5.0656 5.0662 5.1219 5.1233 7.6773 7.6782 8.2965 8.2971 8.5274 8.5280 8.8036 8.8040 9.2921 9.2924 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449-0.3154 ( 9405 PWs) bands (ev): -24.5599 -24.5599 -24.5380 -24.5380 -24.0114 -24.0114 -24.0082 -24.0082 -22.8725 -22.8725 -22.8642 -22.8642 -22.6923 -22.6923 -22.6894 -22.6894 -18.3015 -18.3015 -18.3000 -18.3000 -13.3142 -13.3142 -13.2721 -13.2720 -9.1317 -9.1316 -9.0298 -9.0297 -7.8140 -7.8127 -7.7115 -7.7099 -7.1506 -7.1483 -7.1117 -7.1091 -7.0257 -7.0225 -6.8850 -6.8801 -6.5577 -6.5563 -6.4749 -6.4722 -6.0538 -6.0461 -6.0326 -6.0261 -5.9472 -5.9376 -5.8332 -5.8253 -4.1323 -4.1305 -4.0096 -4.0073 -3.9144 -3.9125 -3.8214 -3.8199 -3.4998 -3.4923 -3.4344 -3.4293 -3.3994 -3.3841 -3.3275 -3.3215 -3.2267 -3.2122 -3.1650 -3.1485 -2.9120 -2.9103 -2.8609 -2.8580 -2.7170 -2.7128 -2.6554 -2.6470 -2.5974 -2.5891 -2.5704 -2.5664 -2.3328 -2.3287 -2.2589 -2.2540 -2.0690 -2.0644 -2.0325 -2.0277 4.2626 4.2631 4.3215 4.3226 5.0628 5.0635 5.1263 5.1275 7.6797 7.6807 8.2659 8.2665 8.4616 8.4621 8.8513 8.8523 9.2300 9.2306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9384 PWs) bands (ev): -24.5500 -24.5500 -24.5500 -24.5500 -24.0135 -24.0135 -24.0135 -24.0135 -22.8659 -22.8659 -22.8659 -22.8659 -22.6906 -22.6906 -22.6906 -22.6906 -18.2922 -18.2922 -18.2922 -18.2922 -13.2935 -13.2935 -13.2935 -13.2935 -9.1063 -9.1063 -9.1060 -9.1060 -7.6828 -7.6828 -7.6827 -7.6827 -7.1083 -7.1083 -7.1023 -7.1023 -6.9480 -6.9480 -6.9405 -6.9405 -6.5459 -6.5459 -6.5457 -6.5457 -6.0446 -6.0446 -6.0316 -6.0316 -5.9213 -5.9213 -5.9069 -5.9069 -4.1402 -4.1402 -4.1395 -4.1395 -3.9894 -3.9894 -3.9879 -3.9879 -3.3792 -3.3792 -3.3778 -3.3778 -3.3203 -3.3203 -3.3075 -3.3075 -3.2276 -3.2276 -3.2130 -3.2130 -2.9602 -2.9602 -2.9585 -2.9585 -2.6449 -2.6449 -2.6407 -2.6407 -2.5605 -2.5605 -2.5573 -2.5573 -2.2557 -2.2557 -2.2527 -2.2527 -2.0502 -2.0502 -2.0500 -2.0500 4.2238 4.2238 4.2241 4.2241 5.1191 5.1191 5.1198 5.1198 7.6169 7.6169 7.6171 7.6171 8.7129 8.7129 8.7130 8.7130 9.4288 9.4289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2450 ( 9336 PWs) bands (ev): -24.5498 -24.5498 -24.5498 -24.5498 -24.0138 -24.0138 -24.0138 -24.0138 -22.8658 -22.8658 -22.8658 -22.8658 -22.6906 -22.6906 -22.6906 -22.6906 -18.2920 -18.2920 -18.2920 -18.2920 -13.2930 -13.2930 -13.2930 -13.2930 -9.1123 -9.1123 -9.1122 -9.1122 -7.6798 -7.6798 -7.6793 -7.6793 -7.1050 -7.1050 -7.0997 -7.0997 -6.9749 -6.9749 -6.9697 -6.9697 -6.5182 -6.5182 -6.5144 -6.5144 -6.0485 -6.0485 -6.0355 -6.0355 -5.9107 -5.9107 -5.8987 -5.8987 -4.1020 -4.1020 -4.1005 -4.1005 -3.9971 -3.9971 -3.9955 -3.9955 -3.3989 -3.3989 -3.3897 -3.3897 -3.3606 -3.3606 -3.3525 -3.3525 -3.2171 -3.2171 -3.2105 -3.2105 -2.9437 -2.9437 -2.9404 -2.9404 -2.6434 -2.6434 -2.6399 -2.6399 -2.5703 -2.5703 -2.5665 -2.5665 -2.2744 -2.2744 -2.2689 -2.2689 -2.0342 -2.0342 -2.0315 -2.0315 4.2251 4.2251 4.2253 4.2253 5.1249 5.1249 5.1256 5.1256 7.8042 7.8042 7.8051 7.8051 8.3963 8.3963 8.3977 8.3977 9.3662 9.3672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225-0.0352 ( 9396 PWs) bands (ev): -24.5491 -24.5491 -24.5491 -24.5491 -24.0123 -24.0123 -24.0123 -24.0123 -22.8669 -22.8669 -22.8669 -22.8669 -22.6908 -22.6908 -22.6908 -22.6908 -18.2962 -18.2962 -18.2962 -18.2962 -13.2947 -13.2947 -13.2947 -13.2947 -9.0793 -9.0793 -9.0790 -9.0790 -7.7255 -7.7255 -7.7249 -7.7249 -7.0947 -7.0947 -7.0866 -7.0866 -6.9810 -6.9810 -6.9718 -6.9718 -6.5423 -6.5423 -6.5400 -6.5400 -6.0532 -6.0532 -6.0393 -6.0393 -5.9071 -5.9071 -5.8919 -5.8919 -4.1063 -4.1063 -4.1042 -4.1042 -3.9626 -3.9626 -3.9589 -3.9589 -3.4006 -3.4006 -3.3904 -3.3904 -3.3256 -3.3256 -3.3078 -3.3078 -3.2052 -3.2052 -3.1887 -3.1887 -2.9320 -2.9320 -2.9277 -2.9277 -2.6769 -2.6769 -2.6722 -2.6722 -2.5673 -2.5673 -2.5608 -2.5608 -2.2624 -2.2624 -2.2585 -2.2585 -2.0614 -2.0614 -2.0591 -2.0591 4.2636 4.2636 4.2641 4.2641 5.0984 5.0984 5.0993 5.0993 7.7041 7.7041 7.7048 7.7048 8.8084 8.8085 8.8096 8.8096 9.4645 9.4655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225 0.2097 ( 9398 PWs) bands (ev): -24.5490 -24.5490 -24.5490 -24.5490 -24.0125 -24.0125 -24.0125 -24.0125 -22.8668 -22.8668 -22.8668 -22.8668 -22.6909 -22.6909 -22.6909 -22.6909 -18.2960 -18.2960 -18.2960 -18.2960 -13.2941 -13.2941 -13.2941 -13.2941 -9.0836 -9.0836 -9.0833 -9.0833 -7.7303 -7.7303 -7.7296 -7.7296 -7.1235 -7.1235 -7.1159 -7.1159 -6.9724 -6.9724 -6.9635 -6.9635 -6.5078 -6.5078 -6.5039 -6.5039 -6.0492 -6.0492 -6.0370 -6.0370 -5.9023 -5.9023 -5.8916 -5.8916 -4.0960 -4.0960 -4.0936 -4.0936 -3.9429 -3.9429 -3.9409 -3.9409 -3.4280 -3.4280 -3.4125 -3.4125 -3.3563 -3.3563 -3.3447 -3.3447 -3.2013 -3.2013 -3.1842 -3.1842 -2.9170 -2.9170 -2.9129 -2.9129 -2.6823 -2.6823 -2.6773 -2.6773 -2.5784 -2.5784 -2.5722 -2.5722 -2.2698 -2.2698 -2.2628 -2.2628 -2.0470 -2.0470 -2.0425 -2.0425 4.2650 4.2650 4.2656 4.2656 5.1003 5.1003 5.1010 5.1010 7.9441 7.9441 7.9451 7.9451 8.4959 8.4959 8.4974 8.4974 9.2607 9.2615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2225-0.2802 ( 9396 PWs) bands (ev): -24.5490 -24.5490 -24.5490 -24.5490 -24.0126 -24.0126 -24.0126 -24.0126 -22.8669 -22.8669 -22.8668 -22.8668 -22.6909 -22.6909 -22.6909 -22.6909 -18.2959 -18.2959 -18.2959 -18.2959 -13.2943 -13.2943 -13.2942 -13.2942 -9.0852 -9.0852 -9.0850 -9.0850 -7.7235 -7.7235 -7.7228 -7.7228 -7.1030 -7.1030 -7.0966 -7.0966 -6.9936 -6.9936 -6.9871 -6.9871 -6.5081 -6.5081 -6.5043 -6.5043 -6.0539 -6.0539 -6.0391 -6.0391 -5.9111 -5.9111 -5.8956 -5.8956 -4.0458 -4.0458 -4.0437 -4.0437 -3.9816 -3.9816 -3.9800 -3.9800 -3.4109 -3.4109 -3.3968 -3.3968 -3.3717 -3.3717 -3.3626 -3.3626 -3.2114 -3.2114 -3.1977 -3.1977 -2.9149 -2.9149 -2.9106 -2.9106 -2.6578 -2.6578 -2.6526 -2.6526 -2.5839 -2.5839 -2.5785 -2.5785 -2.2832 -2.2832 -2.2811 -2.2811 -2.0419 -2.0419 -2.0401 -2.0401 4.2644 4.2644 4.2648 4.2648 5.1025 5.1025 5.1034 5.1034 7.8663 7.8663 7.8673 7.8673 8.5431 8.5431 8.5440 8.5440 9.2950 9.2954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449-0.0705 ( 9402 PWs) bands (ev): -24.5478 -24.5478 -24.5478 -24.5478 -24.0104 -24.0104 -24.0104 -24.0104 -22.8685 -22.8685 -22.8685 -22.8685 -22.6912 -22.6912 -22.6912 -22.6912 -18.3025 -18.3025 -18.3025 -18.3025 -13.2967 -13.2967 -13.2966 -13.2966 -9.0316 -9.0316 -9.0314 -9.0314 -7.7983 -7.7983 -7.7979 -7.7979 -7.1108 -7.1108 -7.1055 -7.1055 -6.9721 -6.9721 -6.9662 -6.9662 -6.5555 -6.5555 -6.5540 -6.5540 -6.0545 -6.0545 -6.0409 -6.0409 -5.8919 -5.8919 -5.8775 -5.8775 -4.0672 -4.0672 -4.0652 -4.0652 -3.8837 -3.8837 -3.8806 -3.8806 -3.4028 -3.4028 -3.3966 -3.3966 -3.3452 -3.3452 -3.3304 -3.3304 -3.2017 -3.2017 -3.1919 -3.1919 -2.8774 -2.8774 -2.8749 -2.8749 -2.7137 -2.7137 -2.7104 -2.7104 -2.5739 -2.5739 -2.5710 -2.5710 -2.2841 -2.2841 -2.2819 -2.2819 -2.0690 -2.0690 -2.0677 -2.0677 4.3197 4.3197 4.3204 4.3204 5.0675 5.0675 5.0687 5.0687 8.0350 8.0350 8.0356 8.0356 8.6857 8.6857 8.6864 8.6864 9.3003 9.3019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449 0.1745 ( 9412 PWs) bands (ev): -24.5478 -24.5478 -24.5478 -24.5478 -24.0105 -24.0105 -24.0104 -24.0104 -22.8685 -22.8685 -22.8685 -22.8685 -22.6913 -22.6913 -22.6913 -22.6913 -18.3023 -18.3023 -18.3023 -18.3023 -13.2960 -13.2960 -13.2960 -13.2960 -9.0346 -9.0346 -9.0345 -9.0345 -7.8067 -7.8067 -7.8064 -7.8064 -7.1509 -7.1509 -7.1456 -7.1456 -6.9570 -6.9570 -6.9508 -6.9508 -6.5062 -6.5062 -6.5042 -6.5042 -6.0473 -6.0473 -6.0354 -6.0354 -5.8969 -5.8969 -5.8856 -5.8856 -4.0697 -4.0697 -4.0677 -4.0677 -3.8512 -3.8512 -3.8481 -3.8481 -3.4261 -3.4261 -3.4136 -3.4136 -3.3719 -3.3719 -3.3602 -3.3602 -3.2033 -3.2033 -3.1915 -3.1915 -2.8808 -2.8808 -2.8777 -2.8777 -2.7225 -2.7225 -2.7201 -2.7201 -2.5754 -2.5754 -2.5725 -2.5725 -2.2831 -2.2831 -2.2784 -2.2784 -2.0572 -2.0572 -2.0544 -2.0544 4.3225 4.3225 4.3232 4.3232 5.0620 5.0620 5.0627 5.0627 8.2261 8.2261 8.2271 8.2271 8.7744 8.7744 8.7758 8.7759 9.1453 9.1458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449-0.3154 ( 9412 PWs) bands (ev): -24.5477 -24.5477 -24.5477 -24.5477 -24.0105 -24.0105 -24.0105 -24.0105 -22.8685 -22.8685 -22.8685 -22.8685 -22.6912 -22.6912 -22.6912 -22.6912 -18.3023 -18.3023 -18.3023 -18.3023 -13.2961 -13.2961 -13.2960 -13.2960 -9.0356 -9.0356 -9.0355 -9.0355 -7.8032 -7.8032 -7.8027 -7.8027 -7.1458 -7.1458 -7.1407 -7.1407 -6.9607 -6.9607 -6.9551 -6.9551 -6.5085 -6.5085 -6.5065 -6.5065 -6.0472 -6.0472 -6.0343 -6.0343 -5.9051 -5.9051 -5.8912 -5.8912 -4.0448 -4.0448 -4.0422 -4.0422 -3.8652 -3.8652 -3.8635 -3.8635 -3.4197 -3.4197 -3.4056 -3.4056 -3.3833 -3.3833 -3.3721 -3.3721 -3.2141 -3.2141 -3.2044 -3.2044 -2.8726 -2.8726 -2.8707 -2.8707 -2.7043 -2.7043 -2.7013 -2.7013 -2.5828 -2.5828 -2.5804 -2.5804 -2.2916 -2.2916 -2.2898 -2.2898 -2.0536 -2.0536 -2.0525 -2.0525 4.3214 4.3214 4.3221 4.3221 5.0648 5.0648 5.0657 5.0657 8.1957 8.1957 8.1967 8.1967 8.7821 8.7821 8.7829 8.7829 8.9724 8.9739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0788 ev ! total energy = -498.14078442 Ry Harris-Foulkes estimate = -498.14078443 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -345.67086162 Ry hartree contribution = 212.51588235 Ry xc contribution = -115.80904230 Ry ewald contribution = -249.17676286 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BH2C2NF4.save init_run : 8.95s CPU 4.83s WALL ( 1 calls) electrons : 191.43s CPU 114.62s WALL ( 1 calls) Called by init_run: wfcinit : 7.69s CPU 4.02s WALL ( 1 calls) potinit : 0.38s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 165.74s CPU 100.82s WALL ( 10 calls) sum_band : 24.65s CPU 13.24s WALL ( 10 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.09s WALL ( 11 calls) newd : 0.58s CPU 0.29s WALL ( 11 calls) mix_rho : 0.13s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.19s WALL ( 504 calls) cegterg : 163.50s CPU 99.66s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.28s CPU 0.67s WALL ( 240 calls) addusdens : 0.36s CPU 0.19s WALL ( 10 calls) Called by *egterg: h_psi : 109.38s CPU 62.59s WALL ( 961 calls) s_psi : 6.33s CPU 3.53s WALL ( 961 calls) g_psi : 0.12s CPU 0.08s WALL ( 697 calls) cdiaghg : 36.04s CPU 25.73s WALL ( 937 calls) cegterg:over : 7.47s CPU 4.71s WALL ( 697 calls) cegterg:upda : 5.14s CPU 2.94s WALL ( 697 calls) cegterg:last : 0.98s CPU 0.96s WALL ( 240 calls) cdiaghg:chol : 1.62s CPU 1.15s WALL ( 937 calls) cdiaghg:inve : 0.99s CPU 0.77s WALL ( 937 calls) cdiaghg:para : 2.10s CPU 1.60s WALL ( 1874 calls) Called by h_psi: h_psi:vloc : 94.15s CPU 54.03s WALL ( 961 calls) h_psi:vnl : 15.00s CPU 8.44s WALL ( 961 calls) add_vuspsi : 7.33s CPU 4.10s WALL ( 961 calls) General routines calbec : 10.76s CPU 5.94s WALL ( 1201 calls) fft : 0.47s CPU 0.27s WALL ( 325 calls) ffts : 0.10s CPU 0.04s WALL ( 84 calls) fftw : 107.78s CPU 61.33s WALL ( 351544 calls) interpolate : 0.20s CPU 0.10s WALL ( 84 calls) Parallel routines fft_scatter : 74.48s CPU 42.58s WALL ( 351953 calls) PWSCF : 3m27.55s CPU 2m10.53s WALL This run was terminated on: 21:37:21 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=