Program PWSCF v.5.4.0 starts on 20Mar2017 at 20:36:37 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file B.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 31 19 5 2139 1025 151 Max 32 20 6 2150 1050 162 Sum 2295 1397 391 154555 74531 11229 bravais-lattice index = 14 lattice parameter (alat) = 8.9460 a.u. unit-cell volume = 1561.7748 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 325.0000 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)= 8.945963 celldm(2)= 1.104351 celldm(3)= 1.975285 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.104351 0.000000 ) a(3) = ( 0.000000 0.000000 1.975285 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.905509 -0.000000 ) b(3) = ( 0.000000 0.000000 0.506256 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) B 3.00 10.81100 B( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops. (no inversion) found ( 2 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5521757 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5521757 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [1,0,0] s_v -s_v 4 -4 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] 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 = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.1687520), wk = 0.0222222 k( 3) = ( 0.0000000 0.1811018 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.1811018 0.1687520), wk = 0.0444444 k( 5) = ( 0.0000000 0.3622035 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.3622035 0.1687520), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.1687520), wk = 0.0444444 k( 9) = ( 0.1666667 0.1811018 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.1811018 0.1687520), wk = 0.0888889 k( 11) = ( 0.1666667 0.3622035 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.3622035 0.1687520), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.1687520), wk = 0.0444444 k( 15) = ( 0.3333333 0.1811018 -0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.1811018 0.1687520), wk = 0.0888889 k( 17) = ( 0.3333333 0.3622035 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.3622035 0.1687520), wk = 0.0888889 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 0.0000000 0.1687520), wk = 0.0222222 k( 21) = ( -0.5000000 0.1811018 0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.1811018 0.1687520), wk = 0.0444444 k( 23) = ( -0.5000000 0.3622035 0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.3622035 0.1687520), wk = 0.0444444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0111111 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0222222 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0222222 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0222222 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0444444 k( 9) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.1666667 0.2000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0444444 k( 12) = ( 0.1666667 0.4000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0222222 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0444444 k( 15) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0444444 k( 16) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 17) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0444444 k( 18) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 19) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0111111 k( 20) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0222222 k( 21) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0222222 k( 22) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0444444 k( 23) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0222222 k( 24) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0444444 Dense grid: 154555 G-vectors FFT dimensions: ( 54, 60, 108) Smooth grid: 74531 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 276, 116) NL pseudopotentials 0.59 Mb ( 138, 278) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2150) G-vector shells 0.01 Mb ( 1091) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 276, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 0.98 Mb ( 278, 2, 116) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.96535, renormalised to 96.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 10.2 secs per-process dynamical memory: 11.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.70E-04, avg # of iterations = 1.1 total cpu time spent up to now is 50.2 secs total energy = -598.60462796 Ry Harris-Foulkes estimate = -599.19741014 Ry estimated scf accuracy < 0.92120354 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-04, avg # of iterations = 3.3 total cpu time spent up to now is 69.7 secs total energy = -598.83052496 Ry Harris-Foulkes estimate = -599.10430364 Ry estimated scf accuracy < 0.51967398 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-04, avg # of iterations = 2.4 total cpu time spent up to now is 87.8 secs total energy = -598.94634607 Ry Harris-Foulkes estimate = -598.94738871 Ry estimated scf accuracy < 0.00823385 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-06, avg # of iterations = 5.2 total cpu time spent up to now is 112.3 secs total energy = -598.94804203 Ry Harris-Foulkes estimate = -598.94919597 Ry estimated scf accuracy < 0.00244400 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-06, avg # of iterations = 3.0 total cpu time spent up to now is 130.5 secs total energy = -598.94851193 Ry Harris-Foulkes estimate = -598.94852475 Ry estimated scf accuracy < 0.00004440 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-08, avg # of iterations = 3.0 total cpu time spent up to now is 151.5 secs total energy = -598.94852885 Ry Harris-Foulkes estimate = -598.94853450 Ry estimated scf accuracy < 0.00001815 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 3.0 total cpu time spent up to now is 170.0 secs total energy = -598.94853229 Ry Harris-Foulkes estimate = -598.94853264 Ry estimated scf accuracy < 0.00000253 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 186.5 secs total energy = -598.94853267 Ry Harris-Foulkes estimate = -598.94853277 Ry estimated scf accuracy < 0.00000098 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 3.0 total cpu time spent up to now is 203.7 secs total energy = -598.94853278 Ry Harris-Foulkes estimate = -598.94853280 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-11, avg # of iterations = 2.1 total cpu time spent up to now is 220.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9269 PWs) bands (ev): -21.9230 -21.9230 -21.8442 -21.8442 -21.3701 -21.3701 -21.3334 -21.3334 -20.2131 -20.2131 -20.2100 -20.2100 -19.8374 -19.8374 -19.8092 -19.8092 -18.8766 -18.8766 -18.8445 -18.8445 -9.7033 -9.7033 -8.9911 -8.9911 -8.3743 -8.3743 -8.2446 -8.2446 -6.4354 -6.4354 -6.4190 -6.4190 -6.3676 -6.3676 -6.3118 -6.3118 -4.7430 -4.7430 -4.6067 -4.6067 -3.4631 -3.4631 -3.3686 -3.3686 -3.3229 -3.3229 -3.2567 -3.2567 -3.1496 -3.1496 -3.0238 -3.0238 -1.0939 -1.0939 -0.9813 -0.9813 -0.7578 -0.7578 -0.6914 -0.6914 -0.5056 -0.5056 -0.4760 -0.4760 -0.3689 -0.3689 -0.0613 -0.0613 0.3454 0.3454 0.5361 0.5361 0.5668 0.5668 0.6432 0.6432 1.0788 1.0788 1.1170 1.1170 1.1511 1.1511 1.2331 1.2331 1.7714 1.7714 1.9513 1.9513 2.3610 2.3610 2.4418 2.4418 3.2033 3.2033 3.3531 3.3531 9.5647 9.5647 9.7443 9.7443 10.0885 10.0885 10.1175 10.1175 10.3555 10.3555 10.7100 10.7100 11.0629 11.0629 11.2704 11.2704 11.3788 11.3788 11.4947 11.4947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1688 ( 9272 PWs) bands (ev): -21.9178 -21.9178 -21.8504 -21.8504 -21.3705 -21.3705 -21.3321 -21.3321 -20.2131 -20.2131 -20.2100 -20.2100 -19.8373 -19.8373 -19.8092 -19.8092 -18.8766 -18.8766 -18.8445 -18.8445 -9.7057 -9.7053 -8.9911 -8.9911 -8.3837 -8.3785 -8.2398 -8.2354 -6.4777 -6.4677 -6.4270 -6.4266 -6.3700 -6.3681 -6.2434 -6.2363 -4.7407 -4.7400 -4.6413 -4.6402 -3.4633 -3.4632 -3.3681 -3.3675 -3.3213 -3.3212 -3.2650 -3.2629 -3.1530 -3.1521 -3.0184 -3.0181 -1.0925 -1.0924 -0.9829 -0.9829 -0.8008 -0.8004 -0.6759 -0.6756 -0.5014 -0.5013 -0.4838 -0.4811 -0.3016 -0.2998 -0.0629 -0.0628 0.3361 0.3370 0.5345 0.5354 0.5487 0.5501 0.6430 0.6441 1.0888 1.0900 1.1081 1.1094 1.1487 1.1495 1.2631 1.2635 1.7716 1.7717 1.9513 1.9545 2.3154 2.3155 2.4427 2.4446 3.2029 3.2039 3.3546 3.3548 9.7681 9.7684 9.8927 9.8944 10.0349 10.0366 10.1789 10.1804 10.3542 10.3544 10.6990 10.7057 10.8800 10.8849 11.0330 11.0352 11.2676 11.2698 11.3064 11.3098 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1811-0.0000 ( 9282 PWs) bands (ev): -21.8920 -21.8920 -21.8222 -21.8222 -21.3984 -21.3984 -21.3625 -21.3625 -20.2157 -20.2156 -20.2131 -20.2131 -19.8337 -19.8337 -19.8110 -19.8110 -18.8717 -18.8717 -18.8460 -18.8460 -9.6764 -9.6729 -9.1306 -9.1206 -8.3600 -8.3569 -8.2158 -8.1892 -6.4588 -6.4560 -6.4262 -6.4234 -6.3965 -6.3548 -6.2269 -6.2130 -4.6527 -4.6421 -4.5463 -4.5397 -3.5177 -3.5152 -3.4614 -3.4587 -3.3207 -3.3201 -3.2137 -3.2088 -3.1420 -3.1410 -3.0243 -3.0173 -1.0673 -1.0467 -0.9956 -0.9832 -0.7340 -0.7288 -0.6602 -0.6596 -0.6154 -0.6086 -0.4846 -0.4667 -0.3260 -0.3103 -0.1829 -0.1821 0.3603 0.3624 0.5171 0.5265 0.5634 0.5743 0.6035 0.6048 1.1043 1.1061 1.1176 1.1196 1.1385 1.1444 1.2268 1.2355 1.8609 1.8625 2.0418 2.0459 2.4096 2.4106 2.4719 2.4744 3.0328 3.0460 3.1512 3.1652 9.8334 9.8352 9.9244 9.9277 10.0847 10.0907 10.1225 10.1343 10.4571 10.4909 10.7080 10.7211 10.8358 10.8538 10.9973 11.0159 11.4095 11.4097 11.5653 11.6204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1811 0.1688 ( 9299 PWs) bands (ev): -21.8874 -21.8874 -21.8275 -21.8275 -21.3984 -21.3984 -21.3620 -21.3619 -20.2157 -20.2157 -20.2131 -20.2130 -19.8336 -19.8336 -19.8109 -19.8109 -18.8717 -18.8717 -18.8460 -18.8460 -9.6792 -9.6759 -9.1314 -9.1211 -8.3646 -8.3593 -8.2109 -8.1799 -6.4791 -6.4699 -6.4168 -6.4036 -6.3786 -6.3619 -6.2149 -6.2073 -4.6541 -4.6442 -4.5614 -4.5537 -3.5171 -3.5147 -3.4567 -3.4546 -3.3191 -3.3181 -3.2248 -3.2206 -3.1458 -3.1435 -3.0212 -3.0137 -1.0744 -1.0566 -0.9909 -0.9767 -0.7619 -0.7542 -0.6434 -0.6417 -0.5975 -0.5929 -0.4846 -0.4665 -0.2925 -0.2797 -0.1892 -0.1887 0.3540 0.3550 0.5096 0.5228 0.5656 0.5773 0.6081 0.6101 1.0878 1.0978 1.1120 1.1169 1.1380 1.1430 1.2265 1.2361 1.8717 1.8731 2.0422 2.0471 2.3847 2.3850 2.4728 2.4759 3.0321 3.0481 3.1563 3.1732 9.8572 9.8596 9.9925 9.9943 10.1301 10.1530 10.2811 10.2890 10.4771 10.5003 10.6839 10.7038 10.8023 10.8213 11.0100 11.0477 11.2630 11.2745 11.4155 11.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3622-0.0000 ( 9334 PWs) bands (ev): -21.8227 -21.8227 -21.7898 -21.7898 -21.4450 -21.4450 -21.4250 -21.4250 -20.2191 -20.2191 -20.2181 -20.2181 -19.8252 -19.8252 -19.8166 -19.8166 -18.8611 -18.8610 -18.8514 -18.8514 -9.5754 -9.5682 -9.3799 -9.3700 -8.2927 -8.2780 -8.2220 -8.1948 -6.4824 -6.4717 -6.4606 -6.4484 -6.2813 -6.2574 -6.1970 -6.1856 -4.4641 -4.4527 -4.4214 -4.4170 -3.6145 -3.6132 -3.6090 -3.6075 -3.2756 -3.2756 -3.2361 -3.2344 -3.0868 -3.0853 -3.0312 -3.0275 -0.9959 -0.9837 -0.9812 -0.9744 -0.7247 -0.7244 -0.7149 -0.7094 -0.6082 -0.6050 -0.5401 -0.5363 -0.3201 -0.3186 -0.3094 -0.3039 0.4028 0.4091 0.4587 0.4705 0.5554 0.5662 0.5680 0.5812 1.0615 1.0654 1.1157 1.1217 1.1789 1.1852 1.1941 1.1979 2.1989 2.2019 2.3010 2.3115 2.4857 2.4857 2.5152 2.5214 2.6637 2.6772 2.7264 2.7427 9.9680 9.9702 10.1788 10.1841 10.2781 10.3012 10.3471 10.3925 10.4546 10.4795 10.6159 10.6537 10.7055 10.7165 10.9194 10.9362 11.2389 11.2603 11.5913 11.6135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3622 0.1688 ( 9334 PWs) bands (ev): -21.8204 -21.8204 -21.7919 -21.7919 -21.4450 -21.4450 -21.4254 -21.4254 -20.2191 -20.2191 -20.2181 -20.2180 -19.8251 -19.8251 -19.8165 -19.8165 -18.8610 -18.8610 -18.8514 -18.8514 -9.5790 -9.5718 -9.3826 -9.3723 -8.2883 -8.2770 -8.2156 -8.1875 -6.4569 -6.4472 -6.4249 -6.4168 -6.3157 -6.2952 -6.2305 -6.2201 -4.4616 -4.4505 -4.4094 -4.4048 -3.6147 -3.6137 -3.6087 -3.6043 -3.2755 -3.2751 -3.2413 -3.2392 -3.0908 -3.0889 -3.0337 -3.0306 -1.0011 -0.9925 -0.9782 -0.9650 -0.7259 -0.7216 -0.7076 -0.7057 -0.6060 -0.6024 -0.5352 -0.5304 -0.3305 -0.3254 -0.3046 -0.2995 0.3971 0.4043 0.4522 0.4646 0.5670 0.5769 0.5790 0.5919 1.0489 1.0543 1.1142 1.1182 1.1734 1.1797 1.1891 1.1931 2.2073 2.2101 2.3003 2.3130 2.4751 2.4770 2.5116 2.5174 2.6635 2.6820 2.7287 2.7498 10.0241 10.0280 10.1702 10.1743 10.3079 10.3304 10.3820 10.4356 10.5367 10.5786 10.6360 10.6724 10.7660 10.7861 10.8922 10.9120 11.1982 11.2291 11.5374 11.5560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 9308 PWs) bands (ev): -21.8974 -21.8974 -21.8242 -21.8242 -21.3886 -21.3886 -21.3516 -21.3516 -20.2122 -20.2122 -20.2095 -20.2095 -19.8376 -19.8376 -19.8126 -19.8126 -18.8819 -18.8819 -18.8537 -18.8537 -9.6730 -9.6730 -9.0673 -9.0673 -8.3895 -8.3895 -8.2230 -8.2230 -6.4894 -6.4894 -6.4436 -6.4436 -6.4056 -6.4056 -6.2653 -6.2653 -4.6949 -4.6949 -4.5803 -4.5803 -3.4571 -3.4571 -3.3664 -3.3664 -3.3322 -3.3322 -3.2647 -3.2647 -3.0570 -3.0570 -2.9403 -2.9403 -1.0885 -1.0885 -0.9878 -0.9878 -0.7841 -0.7841 -0.7205 -0.7205 -0.4723 -0.4723 -0.4545 -0.4545 -0.4020 -0.4020 -0.0805 -0.0805 0.2738 0.2738 0.4288 0.4288 0.5877 0.5877 0.6407 0.6407 1.0864 1.0864 1.1487 1.1487 1.1748 1.1748 1.2602 1.2602 1.8399 1.8399 1.9771 1.9771 2.4283 2.4283 2.4493 2.4493 3.0804 3.0804 3.2098 3.2098 9.8276 9.8276 9.9265 9.9265 10.1743 10.1743 10.2069 10.2069 10.3523 10.3523 10.7263 10.7263 11.0338 11.0338 11.1554 11.1554 11.4109 11.4109 11.4723 11.4723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000 0.1688 ( 9314 PWs) bands (ev): -21.8926 -21.8926 -21.8297 -21.8297 -21.3887 -21.3887 -21.3508 -21.3508 -20.2122 -20.2122 -20.2095 -20.2095 -19.8375 -19.8375 -19.8126 -19.8126 -18.8819 -18.8819 -18.8538 -18.8538 -9.6760 -9.6757 -9.0675 -9.0672 -8.3960 -8.3920 -8.2175 -8.2150 -6.5152 -6.5088 -6.4345 -6.4314 -6.3982 -6.3944 -6.2492 -6.2450 -4.6933 -4.6931 -4.6052 -4.6037 -3.4568 -3.4568 -3.3607 -3.3600 -3.3308 -3.3307 -3.2729 -3.2716 -3.0581 -3.0578 -2.9374 -2.9372 -1.0894 -1.0894 -0.9864 -0.9864 -0.8304 -0.8299 -0.7069 -0.7068 -0.4761 -0.4752 -0.4578 -0.4559 -0.3394 -0.3359 -0.0825 -0.0825 0.2682 0.2691 0.4262 0.4270 0.5637 0.5648 0.6402 0.6415 1.1062 1.1075 1.1394 1.1409 1.1729 1.1733 1.2792 1.2794 1.8437 1.8438 1.9771 1.9794 2.3961 2.3980 2.4441 2.4468 3.0839 3.0851 3.2123 3.2127 9.8987 9.9037 10.0594 10.0623 10.1795 10.1932 10.2886 10.2925 10.3504 10.3513 10.6674 10.6759 11.0167 11.0230 11.0893 11.0986 11.1428 11.1490 11.4123 11.4145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1811-0.0000 ( 9310 PWs) bands (ev): -21.8699 -21.8699 -21.8057 -21.8057 -21.4092 -21.4091 -21.3744 -21.3743 -20.2189 -20.2188 -20.2165 -20.2164 -19.8334 -19.8334 -19.8134 -19.8134 -18.8780 -18.8780 -18.8555 -18.8555 -9.6534 -9.6504 -9.1816 -9.1727 -8.3839 -8.3717 -8.1943 -8.1812 -6.4973 -6.4947 -6.4517 -6.4489 -6.3910 -6.3719 -6.2167 -6.2099 -4.6201 -4.6178 -4.5321 -4.5319 -3.5065 -3.4992 -3.4520 -3.4427 -3.3166 -3.3162 -3.2152 -3.2114 -3.0492 -3.0482 -2.9468 -2.9430 -1.0758 -1.0569 -1.0197 -1.0080 -0.7512 -0.7464 -0.7218 -0.7205 -0.5389 -0.5327 -0.4758 -0.4588 -0.3485 -0.3340 -0.2055 -0.2037 0.2936 0.2967 0.4241 0.4307 0.5720 0.5787 0.6034 0.6045 1.1257 1.1289 1.1392 1.1418 1.1700 1.1752 1.2434 1.2509 1.7873 1.7878 2.1958 2.1992 2.4654 2.4724 2.4969 2.5012 2.7107 2.7135 3.3025 3.3053 9.8545 9.8587 10.0977 10.1028 10.2163 10.2321 10.2804 10.2905 10.4405 10.4530 10.7542 10.7724 10.8403 10.8533 10.9470 10.9478 11.4166 11.4341 11.5218 11.5273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1811 0.1688 ( 9321 PWs) bands (ev): -21.8657 -21.8657 -21.8104 -21.8104 -21.4091 -21.4090 -21.3740 -21.3740 -20.2189 -20.2188 -20.2165 -20.2164 -19.8333 -19.8333 -19.8133 -19.8133 -18.8780 -18.8780 -18.8556 -18.8556 -9.6564 -9.6538 -9.1819 -9.1726 -8.3849 -8.3770 -8.1902 -8.1709 -6.5149 -6.5098 -6.4310 -6.4207 -6.3791 -6.3692 -6.2284 -6.2172 -4.6197 -4.6183 -4.5432 -4.5417 -3.5045 -3.4965 -3.4498 -3.4418 -3.3123 -3.3112 -3.2239 -3.2201 -3.0509 -3.0491 -2.9448 -2.9403 -1.0871 -1.0712 -1.0090 -0.9954 -0.7785 -0.7698 -0.7096 -0.7066 -0.5292 -0.5239 -0.4830 -0.4649 -0.3176 -0.3058 -0.2115 -0.2101 0.2916 0.2936 0.4149 0.4228 0.5733 0.5794 0.6070 0.6089 1.1209 1.1270 1.1404 1.1446 1.1653 1.1684 1.2413 1.2471 1.8027 1.8041 2.1912 2.1956 2.4534 2.4593 2.4895 2.4940 2.7215 2.7255 3.3031 3.3066 9.9162 9.9227 10.0476 10.0560 10.2221 10.2371 10.3841 10.4089 10.5053 10.5149 10.7114 10.7294 10.7690 10.8112 11.0746 11.0937 11.4196 11.4354 11.4803 11.4927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3622-0.0000 ( 9342 PWs) bands (ev): -21.8096 -21.8096 -21.7804 -21.7804 -21.4417 -21.4417 -21.4237 -21.4236 -20.2287 -20.2286 -20.2277 -20.2276 -19.8246 -19.8246 -19.8171 -19.8171 -18.8694 -18.8694 -18.8610 -18.8610 -9.5726 -9.5672 -9.3944 -9.3842 -8.3309 -8.3034 -8.1917 -8.1832 -6.5080 -6.4917 -6.4705 -6.4700 -6.2908 -6.2850 -6.1880 -6.1800 -4.4761 -4.4707 -4.4430 -4.4426 -3.5748 -3.5708 -3.5682 -3.5615 -3.2586 -3.2579 -3.2163 -3.2145 -3.0104 -3.0081 -2.9651 -2.9623 -1.0326 -1.0287 -1.0078 -1.0078 -0.7551 -0.7542 -0.7314 -0.7243 -0.5853 -0.5821 -0.5398 -0.5372 -0.3282 -0.3267 -0.3163 -0.3105 0.3472 0.3494 0.3900 0.3966 0.5589 0.5670 0.5677 0.5746 1.0911 1.0940 1.1283 1.1337 1.2021 1.2073 1.2231 1.2250 1.9286 1.9301 2.2527 2.2530 2.5059 2.5093 2.5367 2.5424 2.6835 2.6837 3.0862 3.0882 9.8999 9.9025 10.1164 10.1292 10.2751 10.2876 10.4594 10.4644 10.6412 10.6447 10.7444 10.7490 10.8107 10.8613 10.9097 10.9315 11.2121 11.2397 11.5318 11.5484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.3622 0.1688 ( 9327 PWs) bands (ev): -21.8076 -21.8076 -21.7822 -21.7822 -21.4417 -21.4417 -21.4241 -21.4240 -20.2287 -20.2287 -20.2276 -20.2276 -19.8245 -19.8245 -19.8169 -19.8169 -18.8694 -18.8694 -18.8610 -18.8610 -9.5755 -9.5707 -9.3963 -9.3855 -8.3263 -8.3060 -8.1883 -8.1735 -6.4863 -6.4802 -6.4568 -6.4446 -6.3051 -6.2910 -6.2262 -6.2160 -4.4714 -4.4666 -4.4335 -4.4319 -3.5753 -3.5707 -3.5666 -3.5626 -3.2569 -3.2550 -3.2195 -3.2171 -3.0123 -3.0099 -2.9655 -2.9632 -1.0369 -1.0324 -1.0108 -1.0009 -0.7527 -0.7475 -0.7393 -0.7300 -0.5866 -0.5827 -0.5408 -0.5370 -0.3395 -0.3340 -0.3148 -0.3095 0.3445 0.3471 0.3835 0.3906 0.5702 0.5767 0.5805 0.5870 1.0840 1.0880 1.1289 1.1342 1.1990 1.2049 1.2165 1.2190 1.9411 1.9435 2.2656 2.2662 2.4958 2.4992 2.5300 2.5342 2.6822 2.6835 3.0865 3.0890 9.9736 9.9807 10.1210 10.1335 10.2969 10.3074 10.4842 10.4901 10.5941 10.6222 10.6487 10.6811 10.8662 10.8930 10.9775 10.9979 11.2020 11.2319 11.4708 11.4885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 9346 PWs) bands (ev): -21.8341 -21.8341 -21.7831 -21.7831 -21.4285 -21.4285 -21.3982 -21.3982 -20.2103 -20.2103 -20.2087 -20.2087 -19.8362 -19.8362 -19.8212 -19.8212 -18.8906 -18.8906 -18.8740 -18.8740 -9.5829 -9.5829 -9.2461 -9.2461 -8.3685 -8.3685 -8.2357 -8.2357 -6.5602 -6.5602 -6.4996 -6.4996 -6.4066 -6.4066 -6.2826 -6.2826 -4.5802 -4.5802 -4.5182 -4.5182 -3.4356 -3.4356 -3.3666 -3.3666 -3.3445 -3.3445 -3.2881 -3.2881 -2.8618 -2.8618 -2.7828 -2.7828 -1.0741 -1.0741 -1.0131 -1.0131 -0.8221 -0.8221 -0.7831 -0.7831 -0.4708 -0.4708 -0.4614 -0.4614 -0.3542 -0.3542 -0.1386 -0.1386 0.1337 0.1337 0.1995 0.1995 0.6221 0.6221 0.6382 0.6382 1.1274 1.1274 1.1950 1.1950 1.2321 1.2321 1.2993 1.2993 2.0544 2.0544 2.0811 2.0811 2.4105 2.4105 2.5694 2.5694 2.8151 2.8151 2.8933 2.8933 10.0801 10.0801 10.3236 10.3236 10.4105 10.4105 10.4521 10.4521 10.6691 10.6691 10.7038 10.7038 10.8118 10.8118 11.3442 11.3442 11.4310 11.4310 11.7998 11.7998 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1688 ( 9343 PWs) bands (ev): -21.8308 -21.8308 -21.7865 -21.7865 -21.4283 -21.4283 -21.3982 -21.3982 -20.2103 -20.2103 -20.2087 -20.2087 -19.8360 -19.8360 -19.8211 -19.8211 -18.8906 -18.8906 -18.8740 -18.8740 -9.5870 -9.5866 -9.2480 -9.2476 -8.3690 -8.3662 -8.2287 -8.2283 -6.5457 -6.5408 -6.4725 -6.4712 -6.4285 -6.4281 -6.3102 -6.3093 -4.5777 -4.5776 -4.5242 -4.5229 -3.4346 -3.4345 -3.3638 -3.3636 -3.3358 -3.3347 -3.2929 -3.2916 -2.8603 -2.8601 -2.7836 -2.7834 -1.0773 -1.0773 -1.0102 -1.0102 -0.8612 -0.8608 -0.7788 -0.7788 -0.4791 -0.4783 -0.4251 -0.4205 -0.3552 -0.3545 -0.1403 -0.1403 0.1304 0.1311 0.1903 0.1906 0.6085 0.6098 0.6361 0.6373 1.1557 1.1569 1.1916 1.1926 1.2343 1.2355 1.3042 1.3049 2.0607 2.0612 2.0829 2.0840 2.4035 2.4043 2.5536 2.5538 2.8173 2.8188 2.8987 2.8992 10.1520 10.1544 10.3181 10.3190 10.4027 10.4056 10.4536 10.4565 10.6331 10.6462 10.6770 10.6789 10.8826 10.9018 11.3062 11.3216 11.3841 11.3899 11.8719 11.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1811-0.0000 ( 9320 PWs) bands (ev): -21.8166 -21.8166 -21.7735 -21.7735 -21.4317 -21.4316 -21.4055 -21.4054 -20.2250 -20.2249 -20.2235 -20.2234 -19.8314 -19.8314 -19.8195 -19.8194 -18.8893 -18.8892 -18.8760 -18.8760 -9.5836 -9.5823 -9.3105 -9.3046 -8.3804 -8.3632 -8.2013 -8.1982 -6.5630 -6.5535 -6.4744 -6.4692 -6.4048 -6.4019 -6.2368 -6.2352 -4.5575 -4.5485 -4.5122 -4.5037 -3.4743 -3.4569 -3.4363 -3.4164 -3.3028 -3.2999 -3.2346 -3.2313 -2.8496 -2.8474 -2.7863 -2.7831 -1.0919 -1.0785 -1.0568 -1.0471 -0.7927 -0.7909 -0.7819 -0.7765 -0.4749 -0.4646 -0.4386 -0.4316 -0.3958 -0.3894 -0.2733 -0.2678 0.1655 0.1696 0.2336 0.2395 0.5861 0.5898 0.6018 0.6031 1.1624 1.1625 1.2041 1.2049 1.2218 1.2240 1.2763 1.2767 1.8020 1.8028 2.2745 2.2759 2.3834 2.3847 2.5260 2.5262 2.7090 2.7106 3.2398 3.2415 9.9500 9.9660 10.2415 10.2452 10.3859 10.3925 10.5386 10.5627 10.7410 10.7647 10.7874 10.7983 11.0242 11.0272 11.1669 11.1883 11.2560 11.2609 11.6729 11.6736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1811 0.1688 ( 9332 PWs) bands (ev): -21.8138 -21.8138 -21.7763 -21.7763 -21.4316 -21.4315 -21.4057 -21.4056 -20.2250 -20.2249 -20.2235 -20.2234 -19.8313 -19.8313 -19.8194 -19.8193 -18.8892 -18.8892 -18.8761 -18.8760 -9.5868 -9.5859 -9.3113 -9.3049 -8.3783 -8.3671 -8.1957 -8.1896 -6.5510 -6.5398 -6.4819 -6.4637 -6.3888 -6.3862 -6.2761 -6.2636 -4.5545 -4.5451 -4.5130 -4.5043 -3.4707 -3.4520 -3.4363 -3.4178 -3.2957 -3.2911 -3.2363 -3.2333 -2.8489 -2.8469 -2.7863 -2.7828 -1.1031 -1.0891 -1.0489 -1.0350 -0.8094 -0.8008 -0.7841 -0.7795 -0.4949 -0.4816 -0.4425 -0.4358 -0.3793 -0.3736 -0.2771 -0.2719 0.1662 0.1701 0.2262 0.2318 0.5895 0.5926 0.6043 0.6062 1.1683 1.1783 1.1932 1.2102 1.2232 1.2292 1.2714 1.2736 1.8196 1.8213 2.2893 2.2929 2.3750 2.3776 2.5187 2.5203 2.7032 2.7051 3.2410 3.2429 9.9880 10.0033 10.2419 10.2473 10.3555 10.3793 10.5578 10.5755 10.6744 10.7034 10.7256 10.7389 11.0853 11.1208 11.1530 11.1613 11.3655 11.3756 11.5653 11.5818 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3622-0.0000 ( 9328 PWs) bands (ev): -21.7808 -21.7808 -21.7629 -21.7629 -21.4341 -21.4340 -21.4228 -21.4227 -20.2480 -20.2480 -20.2472 -20.2472 -19.8229 -19.8229 -19.8184 -19.8184 -18.8857 -18.8857 -18.8808 -18.8808 -9.5534 -9.5524 -9.4400 -9.4313 -8.3401 -8.3096 -8.2027 -8.1924 -6.5416 -6.5292 -6.5127 -6.5066 -6.2973 -6.2848 -6.2113 -6.1896 -4.5089 -4.5045 -4.4940 -4.4880 -3.4968 -3.4871 -3.4847 -3.4736 -3.2384 -3.2359 -3.2044 -3.2029 -2.8174 -2.8173 -2.7944 -2.7916 -1.0994 -1.0984 -1.0765 -1.0743 -0.7952 -0.7946 -0.7675 -0.7619 -0.5593 -0.5574 -0.5331 -0.5317 -0.3567 -0.3563 -0.3415 -0.3385 0.2238 0.2259 0.2480 0.2515 0.5586 0.5630 0.5639 0.5658 1.1463 1.1478 1.1655 1.1686 1.2513 1.2538 1.2746 1.2749 1.7457 1.7463 1.9154 1.9155 2.5535 2.5549 2.5760 2.5817 3.0491 3.0492 3.3083 3.3092 9.8913 9.8973 10.0545 10.0608 10.2807 10.2925 10.5875 10.5912 10.8552 10.8557 10.8939 10.8942 10.9946 11.0013 11.0619 11.0842 11.3846 11.3985 11.4952 11.5078 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3622 0.1688 ( 9333 PWs) bands (ev): -21.7795 -21.7795 -21.7638 -21.7638 -21.4342 -21.4342 -21.4231 -21.4230 -20.2480 -20.2479 -20.2473 -20.2472 -19.8228 -19.8228 -19.8183 -19.8183 -18.8857 -18.8857 -18.8808 -18.8808 -9.5555 -9.5545 -9.4407 -9.4311 -8.3358 -8.3156 -8.1968 -8.1896 -6.5367 -6.5261 -6.5107 -6.4899 -6.2908 -6.2799 -6.2377 -6.2201 -4.5035 -4.4973 -4.4872 -4.4798 -3.4965 -3.4880 -3.4820 -3.4760 -3.2332 -3.2278 -3.2008 -3.1988 -2.8179 -2.8174 -2.7941 -2.7916 -1.1038 -1.1003 -1.0820 -1.0750 -0.8002 -0.7952 -0.7801 -0.7719 -0.5714 -0.5642 -0.5413 -0.5356 -0.3702 -0.3639 -0.3522 -0.3473 0.2230 0.2253 0.2434 0.2470 0.5725 0.5757 0.5777 0.5789 1.1461 1.1480 1.1688 1.1731 1.2478 1.2540 1.2670 1.2718 1.7670 1.7690 1.9397 1.9411 2.5420 2.5437 2.5661 2.5706 3.0486 3.0489 3.3085 3.3097 9.9295 9.9374 10.0787 10.0924 10.2609 10.2802 10.5775 10.5853 10.8036 10.8287 10.8588 10.8890 10.9676 11.0006 11.0206 11.0560 11.3146 11.3315 11.4584 11.4705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9316 PWs) bands (ev): -21.7777 -21.7777 -21.7777 -21.7777 -21.4397 -21.4397 -21.4397 -21.4397 -20.2088 -20.2088 -20.2088 -20.2088 -19.8304 -19.8304 -19.8304 -19.8304 -18.8895 -18.8895 -18.8895 -18.8895 -9.4357 -9.4357 -9.4357 -9.4357 -8.3013 -8.3013 -8.3013 -8.3013 -6.5580 -6.5580 -6.5580 -6.5580 -6.3538 -6.3538 -6.3538 -6.3538 -4.4986 -4.4986 -4.4986 -4.4986 -3.4002 -3.4002 -3.4002 -3.4002 -3.3192 -3.3192 -3.3192 -3.3192 -2.7330 -2.7330 -2.7330 -2.7330 -1.0481 -1.0481 -1.0481 -1.0481 -0.8266 -0.8266 -0.8266 -0.8266 -0.4914 -0.4914 -0.4914 -0.4914 -0.2344 -0.2344 -0.2344 -0.2344 0.0764 0.0764 0.0764 0.0764 0.6366 0.6366 0.6366 0.6366 1.1831 1.1831 1.1831 1.1831 1.2901 1.2901 1.2901 1.2901 2.2560 2.2560 2.2560 2.2560 2.4056 2.4056 2.4056 2.4056 2.7169 2.7169 2.7169 2.7169 10.3575 10.3575 10.3575 10.3575 10.4436 10.4436 10.4436 10.4436 10.7531 10.7531 10.7531 10.7531 11.2214 11.2214 11.2214 11.2214 11.6614 11.6614 11.6614 11.6614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1688 ( 9310 PWs) bands (ev): -21.7775 -21.7775 -21.7775 -21.7775 -21.4400 -21.4400 -21.4400 -21.4400 -20.2088 -20.2088 -20.2088 -20.2088 -19.8303 -19.8303 -19.8303 -19.8303 -18.8895 -18.8895 -18.8895 -18.8895 -9.4395 -9.4395 -9.4391 -9.4391 -8.2962 -8.2962 -8.2949 -8.2949 -6.5214 -6.5214 -6.5200 -6.5200 -6.3981 -6.3981 -6.3976 -6.3976 -4.4948 -4.4948 -4.4946 -4.4946 -3.3990 -3.3990 -3.3988 -3.3988 -3.3152 -3.3152 -3.3131 -3.3131 -2.7329 -2.7329 -2.7329 -2.7329 -1.0490 -1.0490 -1.0488 -1.0488 -0.8433 -0.8433 -0.8432 -0.8432 -0.4871 -0.4871 -0.4841 -0.4841 -0.2355 -0.2355 -0.2354 -0.2354 0.0722 0.0722 0.0726 0.0726 0.6308 0.6308 0.6309 0.6309 1.1985 1.1985 1.1988 1.1988 1.2936 1.2936 1.2937 1.2937 2.2555 2.2555 2.2568 2.2568 2.4109 2.4109 2.4109 2.4109 2.7114 2.7114 2.7115 2.7115 10.3568 10.3568 10.3584 10.3584 10.4627 10.4627 10.4642 10.4642 10.8171 10.8171 10.8372 10.8372 11.1028 11.1028 11.1224 11.1224 11.6669 11.6669 11.6670 11.6670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1811 0.0000 ( 9360 PWs) bands (ev): -21.7709 -21.7709 -21.7709 -21.7709 -21.4348 -21.4348 -21.4347 -21.4347 -20.2275 -20.2275 -20.2275 -20.2275 -19.8264 -19.8264 -19.8264 -19.8264 -18.8906 -18.8906 -18.8904 -18.8904 -9.4924 -9.4924 -9.4298 -9.4298 -8.3453 -8.3453 -8.2285 -8.2285 -6.5803 -6.5803 -6.4790 -6.4790 -6.4131 -6.4131 -6.2620 -6.2620 -4.5119 -4.5119 -4.5002 -4.5002 -3.4421 -3.4421 -3.4150 -3.4150 -3.2772 -3.2772 -3.2605 -3.2605 -2.7244 -2.7244 -2.7185 -2.7185 -1.0960 -1.0960 -1.0672 -1.0672 -0.8131 -0.8131 -0.8002 -0.8002 -0.4738 -0.4738 -0.4477 -0.4477 -0.3612 -0.3612 -0.3314 -0.3314 0.1224 0.1224 0.1306 0.1306 0.5967 0.5967 0.5994 0.5994 1.1928 1.1928 1.2127 1.2127 1.2637 1.2637 1.2839 1.2839 1.9551 1.9551 1.9919 1.9919 2.4674 2.4674 2.5135 2.5135 2.9667 2.9667 3.0296 3.0296 10.1019 10.1019 10.1500 10.1500 10.5902 10.5902 10.6547 10.6547 10.8747 10.8747 10.9481 10.9481 11.0557 11.0557 11.0752 11.0752 11.4535 11.4535 11.5511 11.5511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1811 0.1688 ( 9328 PWs) bands (ev): -21.7707 -21.7707 -21.7707 -21.7707 -21.4351 -21.4351 -21.4350 -21.4350 -20.2275 -20.2275 -20.2274 -20.2274 -19.8263 -19.8263 -19.8263 -19.8263 -18.8906 -18.8906 -18.8904 -18.8904 -9.4953 -9.4953 -9.4316 -9.4316 -8.3437 -8.3437 -8.2223 -8.2223 -6.5408 -6.5408 -6.5030 -6.5030 -6.3970 -6.3970 -6.3059 -6.3059 -4.5074 -4.5074 -4.4946 -4.4946 -3.4398 -3.4398 -3.4127 -3.4127 -3.2729 -3.2729 -3.2555 -3.2555 -2.7243 -2.7243 -2.7185 -2.7185 -1.0966 -1.0966 -1.0678 -1.0678 -0.8215 -0.8215 -0.8099 -0.8099 -0.4855 -0.4855 -0.4620 -0.4620 -0.3609 -0.3609 -0.3335 -0.3335 0.1217 0.1217 0.1288 0.1288 0.5994 0.5994 0.6020 0.6020 1.2005 1.2005 1.2218 1.2218 1.2633 1.2633 1.2845 1.2845 1.9742 1.9742 2.0125 2.0125 2.4570 2.4570 2.5027 2.5027 2.9677 2.9677 3.0295 3.0295 10.1155 10.1155 10.1564 10.1564 10.5881 10.5881 10.6411 10.6411 10.8488 10.8488 10.9308 10.9308 11.1017 11.1017 11.1187 11.1187 11.3912 11.3912 11.4763 11.4763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3622 0.0000 ( 9314 PWs) bands (ev): -21.7598 -21.7598 -21.7598 -21.7598 -21.4265 -21.4265 -21.4265 -21.4265 -20.2575 -20.2575 -20.2575 -20.2575 -19.8206 -19.8206 -19.8205 -19.8205 -18.8924 -18.8924 -18.8922 -18.8922 -9.5208 -9.5208 -9.4844 -9.4844 -8.3017 -8.3017 -8.2278 -8.2278 -6.5547 -6.5547 -6.5232 -6.5232 -6.2870 -6.2870 -6.2165 -6.2165 -4.5269 -4.5269 -4.5134 -4.5134 -3.4537 -3.4537 -3.4370 -3.4370 -3.2215 -3.2215 -3.2079 -3.2079 -2.7024 -2.7024 -2.6980 -2.6980 -1.1274 -1.1274 -1.1139 -1.1139 -0.8056 -0.8056 -0.7868 -0.7868 -0.5530 -0.5530 -0.5279 -0.5279 -0.3796 -0.3796 -0.3631 -0.3631 0.1645 0.1645 0.1735 0.1735 0.5596 0.5596 0.5613 0.5613 1.1731 1.1731 1.1925 1.1925 1.2767 1.2767 1.2966 1.2966 1.7251 1.7251 1.7476 1.7476 2.5792 2.5792 2.5883 2.5883 3.2811 3.2811 3.2977 3.2977 9.9860 9.9860 10.0051 10.0051 10.4282 10.4282 10.4484 10.4484 10.8527 10.8527 10.8962 10.8962 11.1808 11.1808 11.2365 11.2365 11.4820 11.4820 11.4927 11.4927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3622 0.1688 ( 9340 PWs) bands (ev): -21.7596 -21.7596 -21.7596 -21.7596 -21.4268 -21.4268 -21.4267 -21.4267 -20.2575 -20.2575 -20.2575 -20.2575 -19.8205 -19.8205 -19.8204 -19.8204 -18.8924 -18.8924 -18.8922 -18.8922 -9.5220 -9.5220 -9.4845 -9.4845 -8.3007 -8.3007 -8.2273 -8.2273 -6.5489 -6.5489 -6.5235 -6.5235 -6.2805 -6.2805 -6.2367 -6.2367 -4.5209 -4.5209 -4.5061 -4.5061 -3.4525 -3.4525 -3.4364 -3.4364 -3.2152 -3.2152 -3.1995 -3.1995 -2.7026 -2.7026 -2.6979 -2.6979 -1.1316 -1.1316 -1.1181 -1.1181 -0.8146 -0.8146 -0.7975 -0.7975 -0.5616 -0.5616 -0.5328 -0.5328 -0.3931 -0.3931 -0.3830 -0.3830 0.1631 0.1631 0.1703 0.1703 0.5737 0.5737 0.5756 0.5756 1.1752 1.1752 1.1943 1.1943 1.2746 1.2746 1.2936 1.2936 1.7539 1.7539 1.7777 1.7777 2.5680 2.5680 2.5769 2.5769 3.2816 3.2816 3.2980 3.2980 9.9990 9.9990 10.0122 10.0122 10.4398 10.4398 10.4617 10.4617 10.8253 10.8253 10.8676 10.8676 11.1016 11.1016 11.1717 11.1717 11.4790 11.4790 11.4905 11.4905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.6718 ev ! total energy = -598.94853279 Ry Harris-Foulkes estimate = -598.94853279 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -327.53227385 Ry hartree contribution = 214.69063796 Ry xc contribution = -145.91391147 Ry ewald contribution = -340.19298542 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaBClF4.save init_run : 12.49s CPU 6.70s WALL ( 1 calls) electrons : 316.08s CPU 209.83s WALL ( 1 calls) Called by init_run: wfcinit : 10.60s CPU 5.57s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 260.88s CPU 180.86s WALL ( 11 calls) sum_band : 51.21s CPU 26.70s WALL ( 11 calls) v_of_rho : 0.18s CPU 0.09s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.09s WALL ( 11 calls) newd : 3.80s CPU 2.19s WALL ( 11 calls) mix_rho : 0.17s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.26s WALL ( 552 calls) cegterg : 256.50s CPU 178.60s WALL ( 264 calls) Called by sum_band: sum_band:bec : 5.46s CPU 2.76s WALL ( 264 calls) addusdens : 1.54s CPU 1.00s WALL ( 11 calls) Called by *egterg: h_psi : 183.04s CPU 113.17s WALL ( 1151 calls) s_psi : 8.01s CPU 5.27s WALL ( 1151 calls) g_psi : 0.19s CPU 0.08s WALL ( 863 calls) cdiaghg : 54.90s CPU 49.77s WALL ( 1103 calls) cegterg:over : 6.38s CPU 6.17s WALL ( 863 calls) cegterg:upda : 5.24s CPU 3.73s WALL ( 863 calls) cegterg:last : 1.24s CPU 1.29s WALL ( 264 calls) cdiaghg:chol : 1.87s CPU 1.68s WALL ( 1103 calls) cdiaghg:inve : 1.32s CPU 1.26s WALL ( 1103 calls) cdiaghg:para : 3.49s CPU 3.26s WALL ( 2206 calls) Called by h_psi: h_psi:vloc : 164.21s CPU 100.92s WALL ( 1151 calls) h_psi:vnl : 18.51s CPU 12.08s WALL ( 1151 calls) add_vuspsi : 9.52s CPU 6.12s WALL ( 1151 calls) General routines calbec : 13.62s CPU 8.32s WALL ( 1415 calls) fft : 0.67s CPU 0.38s WALL ( 335 calls) ffts : 0.14s CPU 0.07s WALL ( 88 calls) fftw : 196.82s CPU 117.38s WALL ( 390080 calls) interpolate : 0.26s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 147.98s CPU 91.01s WALL ( 390503 calls) PWSCF : 5m41.31s CPU 3m52.76s WALL This run was terminated on: 20:40:29 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=