Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6: 8:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 48 47 13 3378 3261 468 Max 49 48 15 3387 3286 471 Sum 3527 3443 947 243581 235913 33791 bravais-lattice index = 14 lattice parameter (alat) = 9.0590 a.u. unit-cell volume = 2439.6582 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 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)= 9.058968 celldm(2)= 1.650069 celldm(3)= 1.988798 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 1.650069 0.000000 ) a(3) = ( 0.000000 0.000000 1.988798 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.606035 -0.000000 ) b(3) = ( 0.000000 0.000000 0.502816 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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. # 3 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8250344 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9943990 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8250344 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9943990 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8250344 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9943990 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8250344 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9943990 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1676054), wk = 0.0277778 k( 3) = ( 0.0000000 0.1515088 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1515088 0.1676054), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3030177 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3030177 0.1676054), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1676054), wk = 0.0555556 k( 9) = ( 0.1666667 0.1515088 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1515088 0.1676054), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3030177 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3030177 0.1676054), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1676054), wk = 0.0555556 k( 15) = ( 0.3333333 0.1515088 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1515088 0.1676054), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3030177 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3030177 0.1676054), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1676054), wk = 0.0277778 k( 21) = ( -0.5000000 0.1515088 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1515088 0.1676054), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3030177 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3030177 0.1676054), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 243581 G-vectors FFT dimensions: ( 54, 90, 108) Smooth grid: 235913 G-vectors FFT dimensions: ( 54, 90, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.60 Mb ( 846, 124) NL pseudopotentials 2.74 Mb ( 423, 424) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.03 Mb ( 3381) G-vector shells 0.01 Mb ( 1672) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.40 Mb ( 846, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.60 Mb ( 424, 2, 124) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 103.84703, renormalised to 104.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 136.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.3 total cpu time spent up to now is 44.7 secs total energy = -470.78191923 Ry Harris-Foulkes estimate = -473.01662744 Ry estimated scf accuracy < 3.16979666 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 3.9 total cpu time spent up to now is 73.5 secs total energy = -471.24243723 Ry Harris-Foulkes estimate = -472.68848711 Ry estimated scf accuracy < 2.86352290 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-03, avg # of iterations = 3.3 total cpu time spent up to now is 94.9 secs total energy = -471.53854868 Ry Harris-Foulkes estimate = -471.62678188 Ry estimated scf accuracy < 0.17983357 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 4.9 total cpu time spent up to now is 132.4 secs total energy = -471.91509906 Ry Harris-Foulkes estimate = -472.09374422 Ry estimated scf accuracy < 0.47249141 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-04, avg # of iterations = 3.4 total cpu time spent up to now is 157.2 secs total energy = -471.94274806 Ry Harris-Foulkes estimate = -471.96192967 Ry estimated scf accuracy < 0.03721593 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.58E-05, avg # of iterations = 6.6 total cpu time spent up to now is 188.5 secs total energy = -471.95540898 Ry Harris-Foulkes estimate = -471.95606346 Ry estimated scf accuracy < 0.00225867 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.17E-06, avg # of iterations = 7.8 total cpu time spent up to now is 217.9 secs total energy = -471.95569465 Ry Harris-Foulkes estimate = -471.95627558 Ry estimated scf accuracy < 0.00149810 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 4.1 total cpu time spent up to now is 241.7 secs total energy = -471.95595713 Ry Harris-Foulkes estimate = -471.95596668 Ry estimated scf accuracy < 0.00007633 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 4.3 total cpu time spent up to now is 272.1 secs total energy = -471.95601621 Ry Harris-Foulkes estimate = -471.95602142 Ry estimated scf accuracy < 0.00001793 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 2.4 total cpu time spent up to now is 292.4 secs total energy = -471.95601575 Ry Harris-Foulkes estimate = -471.95601840 Ry estimated scf accuracy < 0.00000590 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-09, avg # of iterations = 3.9 total cpu time spent up to now is 318.8 secs total energy = -471.95601797 Ry Harris-Foulkes estimate = -471.95601821 Ry estimated scf accuracy < 0.00000088 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-10, avg # of iterations = 2.2 total cpu time spent up to now is 339.2 secs total energy = -471.95601797 Ry Harris-Foulkes estimate = -471.95601810 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 4.0 total cpu time spent up to now is 368.7 secs total energy = -471.95601810 Ry Harris-Foulkes estimate = -471.95601814 Ry estimated scf accuracy < 0.00000009 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.26E-11, avg # of iterations = 2.0 total cpu time spent up to now is 388.3 secs total energy = -471.95601810 Ry Harris-Foulkes estimate = -471.95601811 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-11, avg # of iterations = 4.0 total cpu time spent up to now is 421.3 secs total energy = -471.95601812 Ry Harris-Foulkes estimate = -471.95601812 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 1.0 total cpu time spent up to now is 439.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29453 PWs) bands (ev): -18.1027 -18.1027 -18.0540 -18.0540 -18.0473 -18.0473 -18.0446 -18.0446 -15.9211 -15.9211 -15.7322 -15.7322 -15.7095 -15.7095 -15.7069 -15.7069 -15.5840 -15.5840 -15.5194 -15.5194 -15.5000 -15.5000 -15.4199 -15.4199 -6.6174 -6.6174 -6.5435 -6.5435 -6.4429 -6.4429 -6.4376 -6.4376 -4.7011 -4.7011 -4.6592 -4.6592 -4.4522 -4.4522 -4.3157 -4.3157 -3.7178 -3.7178 -3.6343 -3.6343 -3.5525 -3.5525 -3.2980 -3.2980 -3.1020 -3.1020 -2.9507 -2.9507 -2.8809 -2.8809 -2.7692 -2.7692 -2.6583 -2.6583 -2.5922 -2.5922 -2.4709 -2.4709 -2.3947 -2.3947 -2.1978 -2.1978 -2.1567 -2.1567 -2.1478 -2.1478 -2.1137 -2.1137 -1.8778 -1.8778 -1.7744 -1.7744 -1.4006 -1.4006 -1.3706 -1.3706 1.2441 1.2441 1.3383 1.3383 1.5073 1.5073 1.5864 1.5864 1.8268 1.8268 1.8578 1.8578 1.8671 1.8671 2.0096 2.0096 2.1644 2.1644 2.2537 2.2537 2.2817 2.2817 2.3633 2.3633 7.3273 7.3273 7.5736 7.5736 7.5761 7.5761 7.6192 7.6192 8.1479 8.1479 8.3347 8.3347 8.7233 8.7233 8.9491 8.9491 9.0340 9.0340 9.3850 9.3850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 29453 PWs) bands (ev): -18.0907 -18.0907 -18.0650 -18.0650 -18.0500 -18.0500 -18.0433 -18.0433 -15.8823 -15.8823 -15.7863 -15.7863 -15.7263 -15.7263 -15.7147 -15.7147 -15.5173 -15.5173 -15.5146 -15.5146 -15.5048 -15.5048 -15.4460 -15.4460 -6.5807 -6.5807 -6.5139 -6.5139 -6.4985 -6.4985 -6.4562 -6.4562 -4.6833 -4.6833 -4.6617 -4.6617 -4.4129 -4.4129 -4.3460 -4.3460 -3.6719 -3.6719 -3.6560 -3.6560 -3.5025 -3.5025 -3.3058 -3.3058 -3.1389 -3.1389 -2.9537 -2.9537 -2.9245 -2.9245 -2.8198 -2.8198 -2.7921 -2.7921 -2.6555 -2.6555 -2.4424 -2.4424 -2.3954 -2.3954 -2.1508 -2.1508 -2.1353 -2.1353 -2.0410 -2.0410 -1.9418 -1.9418 -1.8542 -1.8542 -1.8153 -1.8153 -1.4514 -1.4514 -1.4375 -1.4375 1.3316 1.3316 1.3812 1.3812 1.4687 1.4687 1.5063 1.5063 1.8405 1.8405 1.9237 1.9237 1.9432 1.9432 1.9555 1.9555 2.1294 2.1294 2.1861 2.1861 2.2878 2.2878 2.3358 2.3358 7.3858 7.3858 7.5088 7.5088 7.6951 7.6951 7.8347 7.8347 7.9711 7.9711 8.2063 8.2063 8.8163 8.8163 8.9603 8.9603 9.2582 9.2582 9.3807 9.3808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1515-0.0000 ( 29479 PWs) bands (ev): -18.0955 -18.0955 -18.0611 -18.0611 -18.0468 -18.0468 -18.0449 -18.0449 -15.8983 -15.8983 -15.7678 -15.7678 -15.7091 -15.7091 -15.7073 -15.7073 -15.5749 -15.5749 -15.5292 -15.5292 -15.4807 -15.4807 -15.4271 -15.4271 -6.6053 -6.6053 -6.5532 -6.5532 -6.4412 -6.4412 -6.4372 -6.4372 -4.6483 -4.6483 -4.5952 -4.5952 -4.4629 -4.4629 -4.3334 -4.3334 -3.6972 -3.6972 -3.6472 -3.6472 -3.5509 -3.5509 -3.2492 -3.2492 -3.1966 -3.1966 -2.9610 -2.9610 -2.8815 -2.8815 -2.8167 -2.8167 -2.7104 -2.7104 -2.6118 -2.6118 -2.5327 -2.5327 -2.4237 -2.4237 -2.1952 -2.1952 -2.1646 -2.1646 -2.0459 -2.0459 -2.0226 -2.0226 -1.8932 -1.8932 -1.7060 -1.7060 -1.5119 -1.5119 -1.4285 -1.4285 1.2802 1.2802 1.3672 1.3672 1.4637 1.4637 1.5346 1.5346 1.8718 1.8718 1.9167 1.9167 1.9535 1.9535 2.0544 2.0544 2.1329 2.1329 2.2261 2.2261 2.2351 2.2351 2.3173 2.3173 7.2997 7.2997 7.4772 7.4772 7.6325 7.6325 7.7255 7.7255 8.1093 8.1093 8.5546 8.5546 8.7127 8.7127 9.2106 9.2107 9.4288 9.4288 9.4598 9.6126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1515 0.1676 ( 29443 PWs) bands (ev): -18.0848 -18.0848 -18.0618 -18.0618 -18.0560 -18.0560 -18.0465 -18.0465 -15.8630 -15.8630 -15.7761 -15.7761 -15.7546 -15.7546 -15.7254 -15.7254 -15.5170 -15.5170 -15.5150 -15.5150 -15.4912 -15.4912 -15.4515 -15.4515 -6.5696 -6.5696 -6.5226 -6.5226 -6.4911 -6.4911 -6.4613 -6.4613 -4.6331 -4.6331 -4.5834 -4.5834 -4.4358 -4.4358 -4.3563 -4.3563 -3.6601 -3.6601 -3.6392 -3.6392 -3.5339 -3.5339 -3.3438 -3.3438 -3.1547 -3.1547 -3.0288 -3.0288 -2.9713 -2.9713 -2.8973 -2.8973 -2.6859 -2.6859 -2.5916 -2.5916 -2.5037 -2.5037 -2.3794 -2.3794 -2.1471 -2.1471 -2.0980 -2.0980 -2.0581 -2.0581 -1.9095 -1.9095 -1.8773 -1.8773 -1.7467 -1.7467 -1.5473 -1.5473 -1.5023 -1.5023 1.3434 1.3434 1.3890 1.3890 1.4398 1.4398 1.4744 1.4744 1.9074 1.9074 1.9782 1.9782 1.9861 1.9861 2.0143 2.0143 2.1214 2.1214 2.1663 2.1663 2.2369 2.2369 2.2875 2.2875 7.3731 7.3731 7.5327 7.5327 7.5855 7.5855 7.7880 7.7880 8.1222 8.1222 8.4449 8.4449 9.0127 9.0127 9.2588 9.2588 9.3385 9.3386 9.4841 9.4842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3030 0.0000 ( 29494 PWs) bands (ev): -18.0783 -18.0783 -18.0783 -18.0783 -18.0458 -18.0458 -18.0458 -18.0458 -15.8386 -15.8386 -15.8386 -15.8386 -15.7082 -15.7082 -15.7082 -15.7082 -15.5523 -15.5523 -15.5523 -15.5523 -15.4489 -15.4489 -15.4489 -15.4489 -6.5781 -6.5781 -6.5781 -6.5781 -6.4381 -6.4381 -6.4381 -6.4381 -4.5598 -4.5598 -4.5598 -4.5598 -4.4121 -4.4121 -4.4121 -4.4121 -3.6825 -3.6825 -3.6825 -3.6825 -3.4286 -3.4286 -3.4286 -3.4286 -3.0344 -3.0344 -3.0344 -3.0344 -2.9274 -2.9274 -2.9274 -2.9274 -2.7097 -2.7097 -2.7097 -2.7097 -2.4726 -2.4726 -2.4726 -2.4726 -2.1812 -2.1812 -2.1812 -2.1812 -1.9594 -1.9594 -1.9594 -1.9594 -1.7611 -1.7611 -1.7611 -1.7611 -1.5618 -1.5618 -1.5618 -1.5618 1.3689 1.3689 1.3689 1.3689 1.4433 1.4433 1.4433 1.4433 1.9586 1.9586 1.9586 1.9586 2.0827 2.0827 2.0827 2.0827 2.1312 2.1312 2.1312 2.1312 2.2173 2.2173 2.2173 2.2173 7.3321 7.3321 7.3321 7.3321 7.7605 7.7605 7.7605 7.7605 8.2811 8.2811 8.2811 8.2811 9.0670 9.0670 9.0670 9.0670 9.6298 9.6298 9.6298 9.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.3030 0.1676 ( 29460 PWs) bands (ev): -18.0703 -18.0703 -18.0703 -18.0703 -18.0541 -18.0541 -18.0541 -18.0541 -15.8128 -15.8128 -15.8128 -15.8128 -15.7510 -15.7510 -15.7510 -15.7510 -15.5161 -15.5161 -15.5161 -15.5161 -15.4678 -15.4678 -15.4678 -15.4678 -6.5450 -6.5450 -6.5450 -6.5450 -6.4750 -6.4750 -6.4750 -6.4750 -4.5271 -4.5271 -4.5271 -4.5271 -4.4258 -4.4258 -4.4258 -4.4258 -3.6335 -3.6335 -3.6335 -3.6335 -3.4947 -3.4947 -3.4947 -3.4947 -3.1227 -3.1227 -3.1227 -3.1227 -2.9579 -2.9579 -2.9579 -2.9579 -2.6252 -2.6252 -2.6252 -2.6252 -2.4332 -2.4332 -2.4332 -2.4332 -2.1056 -2.1056 -2.1056 -2.1056 -1.9964 -1.9964 -1.9964 -1.9964 -1.7381 -1.7381 -1.7381 -1.7381 -1.6285 -1.6285 -1.6285 -1.6285 1.3841 1.3841 1.3841 1.3841 1.4216 1.4216 1.4216 1.4216 2.0107 2.0107 2.0107 2.0107 2.0820 2.0820 2.0820 2.0820 2.1312 2.1312 2.1312 2.1312 2.1691 2.1691 2.1691 2.1691 7.4283 7.4283 7.4283 7.4283 7.6399 7.6399 7.6399 7.6399 8.5364 8.5364 8.5364 8.5364 8.9535 8.9535 8.9535 8.9535 9.6642 9.6642 9.6643 9.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 29500 PWs) bands (ev): -18.0911 -18.0911 -18.0501 -18.0501 -18.0426 -18.0426 -18.0404 -18.0404 -15.9190 -15.9190 -15.7349 -15.7349 -15.7133 -15.7133 -15.7123 -15.7123 -15.5937 -15.5937 -15.5147 -15.5147 -15.4955 -15.4955 -15.4257 -15.4257 -6.6585 -6.6585 -6.5927 -6.5927 -6.4803 -6.4803 -6.4781 -6.4781 -4.7298 -4.7298 -4.6399 -4.6399 -4.4328 -4.4328 -4.3457 -4.3457 -3.7288 -3.7288 -3.6706 -3.6706 -3.4832 -3.4832 -3.3022 -3.3022 -3.1112 -3.1112 -3.0825 -3.0825 -2.9322 -2.9322 -2.8593 -2.8593 -2.6947 -2.6947 -2.5572 -2.5572 -2.4683 -2.4683 -2.4097 -2.4097 -2.1152 -2.1152 -2.0974 -2.0974 -2.0500 -2.0500 -1.9556 -1.9556 -1.8058 -1.8058 -1.7315 -1.7315 -1.5236 -1.5236 -1.4087 -1.4087 1.2903 1.2903 1.3793 1.3793 1.5094 1.5094 1.5846 1.5846 1.7899 1.7899 1.8952 1.8952 1.9012 1.9012 2.1297 2.1297 2.2175 2.2175 2.2722 2.2722 2.2959 2.2959 2.3386 2.3386 7.2023 7.2023 7.4758 7.4758 7.5388 7.5388 7.8323 7.8323 8.0853 8.0853 8.6487 8.6487 8.7619 8.7619 8.7795 8.7795 9.1147 9.1148 9.2724 9.2724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 29467 PWs) bands (ev): -18.0806 -18.0806 -18.0583 -18.0583 -18.0459 -18.0459 -18.0399 -18.0399 -15.8823 -15.8823 -15.7903 -15.7903 -15.7292 -15.7292 -15.7185 -15.7185 -15.5255 -15.5255 -15.5099 -15.5099 -15.5003 -15.5003 -15.4526 -15.4526 -6.6201 -6.6201 -6.5620 -6.5620 -6.5354 -6.5354 -6.5000 -6.5000 -4.7027 -4.7027 -4.6578 -4.6578 -4.4087 -4.4087 -4.3668 -4.3668 -3.6907 -3.6907 -3.6328 -3.6328 -3.4842 -3.4842 -3.3197 -3.3197 -3.1503 -3.1503 -3.0310 -3.0310 -3.0155 -3.0155 -2.8401 -2.8401 -2.7617 -2.7617 -2.6701 -2.6701 -2.4539 -2.4539 -2.3890 -2.3890 -2.1043 -2.1043 -2.0648 -2.0648 -1.9988 -1.9988 -1.8606 -1.8606 -1.7970 -1.7970 -1.6978 -1.6978 -1.5512 -1.5512 -1.4834 -1.4834 1.3659 1.3659 1.4115 1.4115 1.4766 1.4766 1.5137 1.5137 1.8745 1.8745 1.9163 1.9163 1.9641 1.9641 2.0743 2.0743 2.1561 2.1561 2.2102 2.2102 2.2911 2.2911 2.3325 2.3325 7.2661 7.2661 7.4062 7.4062 7.6608 7.6608 7.9337 7.9337 8.0655 8.0655 8.4555 8.4555 8.8801 8.8801 9.0295 9.0295 9.0503 9.0503 9.4620 9.4621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1515-0.0000 ( 29456 PWs) bands (ev): -18.0850 -18.0850 -18.0558 -18.0558 -18.0425 -18.0425 -18.0408 -18.0408 -15.8965 -15.8965 -15.7690 -15.7690 -15.7132 -15.7132 -15.7126 -15.7126 -15.5819 -15.5819 -15.5238 -15.5238 -15.4812 -15.4812 -15.4324 -15.4324 -6.6472 -6.6472 -6.6009 -6.6009 -6.4797 -6.4797 -6.4774 -6.4774 -4.6715 -4.6715 -4.5820 -4.5820 -4.4472 -4.4472 -4.3570 -4.3570 -3.7295 -3.7295 -3.6548 -3.6548 -3.4945 -3.4945 -3.2561 -3.2561 -3.1903 -3.1903 -3.0970 -3.0970 -2.9236 -2.9236 -2.8889 -2.8889 -2.7063 -2.7063 -2.5800 -2.5800 -2.5224 -2.5224 -2.4191 -2.4191 -2.1368 -2.1368 -2.1146 -2.1146 -2.0086 -2.0086 -1.9220 -1.9220 -1.8470 -1.8470 -1.6522 -1.6522 -1.5757 -1.5757 -1.4547 -1.4547 1.3162 1.3162 1.3960 1.3960 1.4674 1.4674 1.5301 1.5301 1.8981 1.8981 1.9468 1.9468 1.9621 1.9621 2.1466 2.1466 2.1849 2.1849 2.2491 2.2491 2.2563 2.2563 2.3122 2.3122 7.1795 7.1795 7.3886 7.3886 7.5506 7.5506 7.8519 7.8519 8.1535 8.1535 8.8415 8.8415 8.9867 8.9867 9.0278 9.0278 9.2488 9.2488 9.4890 9.4892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1515 0.1676 ( 29482 PWs) bands (ev): -18.0755 -18.0755 -18.0557 -18.0557 -18.0508 -18.0508 -18.0426 -18.0426 -15.8630 -15.8630 -15.7796 -15.7796 -15.7563 -15.7563 -15.7287 -15.7287 -15.5235 -15.5235 -15.5115 -15.5115 -15.4905 -15.4905 -15.4572 -15.4572 -6.6101 -6.6101 -6.5692 -6.5692 -6.5293 -6.5293 -6.5044 -6.5044 -4.6507 -4.6507 -4.5824 -4.5824 -4.4367 -4.4367 -4.3713 -4.3713 -3.6856 -3.6856 -3.6146 -3.6146 -3.5120 -3.5120 -3.3421 -3.3421 -3.1689 -3.1689 -3.0800 -3.0800 -3.0024 -3.0024 -2.9183 -2.9183 -2.6910 -2.6910 -2.6396 -2.6396 -2.5221 -2.5221 -2.3865 -2.3865 -2.0989 -2.0989 -2.0393 -2.0393 -2.0065 -2.0065 -1.9045 -1.9045 -1.7773 -1.7773 -1.6702 -1.6702 -1.5997 -1.5997 -1.5277 -1.5277 1.3730 1.3730 1.4136 1.4136 1.4495 1.4495 1.4823 1.4823 1.9449 1.9449 1.9739 1.9739 2.0184 2.0184 2.1047 2.1047 2.1512 2.1512 2.1858 2.1858 2.2569 2.2569 2.2984 2.2984 7.2685 7.2685 7.4426 7.4426 7.5266 7.5266 7.7686 7.7686 8.3280 8.3280 8.6931 8.6931 9.1784 9.1784 9.2545 9.2545 9.3217 9.3217 9.4163 9.4163 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3030 0.0000 ( 29466 PWs) bands (ev): -18.0703 -18.0703 -18.0703 -18.0703 -18.0417 -18.0417 -18.0417 -18.0417 -15.8379 -15.8379 -15.8378 -15.8378 -15.7129 -15.7129 -15.7129 -15.7129 -15.5529 -15.5529 -15.5529 -15.5529 -15.4525 -15.4525 -15.4525 -15.4525 -6.6229 -6.6229 -6.6223 -6.6223 -6.4791 -6.4791 -6.4767 -6.4767 -4.5819 -4.5819 -4.5452 -4.5452 -4.4477 -4.4477 -4.3831 -4.3831 -3.7263 -3.7263 -3.6597 -3.6597 -3.4307 -3.4307 -3.3791 -3.3791 -3.1692 -3.1692 -3.0251 -3.0251 -3.0137 -3.0137 -2.8929 -2.8929 -2.7169 -2.7169 -2.7076 -2.7076 -2.4871 -2.4871 -2.4127 -2.4127 -2.1452 -2.1452 -2.1393 -2.1393 -1.9698 -1.9698 -1.9470 -1.9470 -1.7357 -1.7357 -1.7270 -1.7270 -1.5947 -1.5947 -1.4876 -1.4876 1.3813 1.3813 1.3889 1.3889 1.4433 1.4433 1.4583 1.4583 2.0161 2.0161 2.0201 2.0201 2.0892 2.0892 2.1044 2.1044 2.1343 2.1343 2.1612 2.1612 2.2566 2.2566 2.2709 2.2709 7.2196 7.2196 7.2196 7.2196 7.7007 7.7007 7.7019 7.7019 8.5422 8.5422 8.5440 8.5440 9.1997 9.1997 9.2116 9.2116 9.6603 9.6604 9.6790 9.6791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.3030 0.1676 ( 29472 PWs) bands (ev): -18.0633 -18.0633 -18.0632 -18.0632 -18.0490 -18.0490 -18.0489 -18.0489 -15.8132 -15.8132 -15.8132 -15.8132 -15.7539 -15.7539 -15.7539 -15.7539 -15.5179 -15.5179 -15.5179 -15.5179 -15.4710 -15.4710 -15.4709 -15.4709 -6.5885 -6.5885 -6.5883 -6.5883 -6.5167 -6.5167 -6.5153 -6.5153 -4.5639 -4.5639 -4.5116 -4.5116 -4.4525 -4.4525 -4.4096 -4.4096 -3.6565 -3.6565 -3.6206 -3.6206 -3.4788 -3.4788 -3.4676 -3.4676 -3.1810 -3.1810 -3.0746 -3.0746 -3.0287 -3.0287 -2.9502 -2.9502 -2.6701 -2.6701 -2.6379 -2.6379 -2.4638 -2.4638 -2.4630 -2.4630 -2.0826 -2.0826 -2.0410 -2.0410 -1.9870 -1.9870 -1.9583 -1.9583 -1.7263 -1.7263 -1.6949 -1.6949 -1.6404 -1.6404 -1.5599 -1.5599 1.4009 1.4009 1.4030 1.4030 1.4315 1.4315 1.4404 1.4404 2.0366 2.0366 2.0533 2.0533 2.0909 2.0909 2.0970 2.0970 2.1602 2.1602 2.1620 2.1620 2.2101 2.2101 2.2292 2.2292 7.3386 7.3386 7.3393 7.3393 7.5752 7.5752 7.5764 7.5764 8.7771 8.7771 8.7794 8.7794 9.1367 9.1367 9.1507 9.1507 9.6288 9.6288 9.6334 9.6334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 29494 PWs) bands (ev): -18.0651 -18.0651 -18.0421 -18.0421 -18.0346 -18.0346 -18.0333 -18.0333 -15.9162 -15.9162 -15.7398 -15.7398 -15.7238 -15.7238 -15.7216 -15.7216 -15.6114 -15.6114 -15.5051 -15.5051 -15.4865 -15.4865 -15.4373 -15.4373 -6.7330 -6.7330 -6.6859 -6.6859 -6.5569 -6.5569 -6.5503 -6.5503 -4.8031 -4.8031 -4.6237 -4.6237 -4.4456 -4.4456 -4.3507 -4.3507 -3.7954 -3.7954 -3.6295 -3.6295 -3.5210 -3.5210 -3.3018 -3.3018 -3.2745 -3.2745 -3.0409 -3.0409 -2.9753 -2.9753 -2.9039 -2.9039 -2.6795 -2.6795 -2.5546 -2.5546 -2.5060 -2.5060 -2.3610 -2.3610 -2.0121 -2.0121 -1.9522 -1.9522 -1.9255 -1.9255 -1.8237 -1.8237 -1.7382 -1.7382 -1.7167 -1.7167 -1.5935 -1.5935 -1.5195 -1.5195 1.3771 1.3771 1.4490 1.4490 1.5124 1.5124 1.5839 1.5839 1.7780 1.7780 2.0011 2.0011 2.0936 2.0936 2.1514 2.1514 2.2801 2.2801 2.3064 2.3064 2.3290 2.3290 2.3702 2.3702 6.9772 6.9772 7.3198 7.3198 7.4719 7.4719 7.9641 7.9641 8.0908 8.0908 8.2391 8.2391 8.9372 8.9372 9.1897 9.1897 9.2245 9.2245 9.2453 9.2453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 29476 PWs) bands (ev): -18.0583 -18.0583 -18.0448 -18.0448 -18.0378 -18.0378 -18.0344 -18.0344 -15.8837 -15.8837 -15.7992 -15.7992 -15.7349 -15.7349 -15.7260 -15.7260 -15.5408 -15.5408 -15.5005 -15.5005 -15.4912 -15.4912 -15.4653 -15.4653 -6.6927 -6.6927 -6.6529 -6.6529 -6.6065 -6.6065 -6.5832 -6.5832 -4.7577 -4.7577 -4.6678 -4.6678 -4.4202 -4.4202 -4.3738 -4.3738 -3.7379 -3.7379 -3.6313 -3.6313 -3.5177 -3.5177 -3.3620 -3.3620 -3.2527 -3.2527 -3.1108 -3.1108 -2.9530 -2.9530 -2.7868 -2.7868 -2.7475 -2.7475 -2.6447 -2.6447 -2.4212 -2.4212 -2.3731 -2.3731 -2.0563 -2.0563 -1.9830 -1.9830 -1.8929 -1.8929 -1.8350 -1.8350 -1.7707 -1.7707 -1.7008 -1.7008 -1.5537 -1.5537 -1.4852 -1.4852 1.4094 1.4094 1.4478 1.4478 1.5116 1.5116 1.5491 1.5491 1.8664 1.8664 1.9986 1.9986 2.0935 2.0935 2.1316 2.1316 2.2131 2.2131 2.3046 2.3046 2.3371 2.3371 2.3473 2.3473 7.0489 7.0489 7.2197 7.2197 7.5975 7.5975 7.8453 7.8453 8.2465 8.2465 8.4977 8.4977 8.9348 8.9348 9.0165 9.0165 9.1757 9.1757 9.3830 9.3830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1515-0.0000 ( 29489 PWs) bands (ev): -18.0615 -18.0615 -18.0449 -18.0449 -18.0346 -18.0346 -18.0340 -18.0340 -15.8943 -15.8943 -15.7717 -15.7717 -15.7237 -15.7237 -15.7220 -15.7220 -15.5945 -15.5945 -15.5112 -15.5112 -15.4835 -15.4835 -15.4429 -15.4429 -6.7246 -6.7246 -6.6916 -6.6916 -6.5558 -6.5558 -6.5511 -6.5511 -4.7257 -4.7257 -4.5752 -4.5752 -4.4562 -4.4562 -4.3779 -4.3779 -3.7774 -3.7774 -3.6227 -3.6227 -3.4626 -3.4626 -3.3104 -3.3104 -3.2597 -3.2597 -3.1592 -3.1592 -3.0665 -3.0665 -2.8499 -2.8499 -2.7157 -2.7157 -2.5219 -2.5219 -2.4861 -2.4861 -2.3987 -2.3987 -2.0550 -2.0550 -2.0215 -2.0215 -1.9795 -1.9795 -1.8857 -1.8857 -1.7180 -1.7180 -1.6896 -1.6896 -1.5551 -1.5551 -1.4677 -1.4677 1.3831 1.3831 1.4576 1.4576 1.4697 1.4697 1.5517 1.5517 1.8971 1.8971 2.0603 2.0603 2.1140 2.1140 2.1649 2.1649 2.2689 2.2689 2.2839 2.2839 2.2976 2.2976 2.3497 2.3497 6.9699 6.9699 7.2442 7.2442 7.3868 7.3868 7.7984 7.7984 8.4351 8.4351 8.4821 8.4821 9.2807 9.2807 9.3500 9.3500 9.4763 9.4763 9.5845 9.5845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1515 0.1676 ( 29486 PWs) bands (ev): -18.0553 -18.0553 -18.0439 -18.0439 -18.0400 -18.0400 -18.0359 -18.0359 -15.8643 -15.8643 -15.7875 -15.7875 -15.7601 -15.7601 -15.7355 -15.7355 -15.5355 -15.5355 -15.5031 -15.5031 -15.4895 -15.4895 -15.4681 -15.4681 -6.6856 -6.6856 -6.6577 -6.6577 -6.6025 -6.6025 -6.5861 -6.5861 -4.6955 -4.6955 -4.5958 -4.5958 -4.4533 -4.4533 -4.3860 -4.3860 -3.7326 -3.7326 -3.5905 -3.5905 -3.5125 -3.5125 -3.3548 -3.3548 -3.2492 -3.2492 -3.1447 -3.1447 -3.0212 -3.0212 -2.8614 -2.8614 -2.7075 -2.7075 -2.6304 -2.6304 -2.5122 -2.5122 -2.3891 -2.3891 -2.0549 -2.0549 -1.9857 -1.9857 -1.9216 -1.9216 -1.8781 -1.8781 -1.7308 -1.7308 -1.6564 -1.6564 -1.5755 -1.5755 -1.4882 -1.4882 1.4093 1.4093 1.4478 1.4478 1.4784 1.4784 1.5180 1.5180 1.9596 1.9596 2.0570 2.0570 2.1321 2.1321 2.1647 2.1647 2.2021 2.2021 2.2754 2.2754 2.3080 2.3080 2.3299 2.3299 7.0651 7.0651 7.2637 7.2637 7.3954 7.3954 7.6669 7.6669 8.5484 8.5484 8.7677 8.7677 9.1159 9.1159 9.3999 9.3999 9.4400 9.4401 9.5220 9.5220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3030-0.0000 ( 29460 PWs) bands (ev): -18.0529 -18.0529 -18.0529 -18.0529 -18.0346 -18.0346 -18.0345 -18.0345 -15.8374 -15.8374 -15.8374 -15.8374 -15.7229 -15.7229 -15.7228 -15.7228 -15.5528 -15.5528 -15.5528 -15.5528 -15.4598 -15.4598 -15.4598 -15.4598 -6.7069 -6.7069 -6.7066 -6.7066 -6.5542 -6.5542 -6.5524 -6.5524 -4.5989 -4.5989 -4.5545 -4.5545 -4.4729 -4.4729 -4.4130 -4.4130 -3.7173 -3.7173 -3.6504 -3.6504 -3.3744 -3.3744 -3.3668 -3.3668 -3.2927 -3.2927 -3.1870 -3.1870 -3.0721 -3.0721 -2.9978 -2.9978 -2.6210 -2.6210 -2.6146 -2.6146 -2.4241 -2.4241 -2.3928 -2.3928 -2.1019 -2.1019 -2.0961 -2.0961 -1.9840 -1.9840 -1.9711 -1.9711 -1.6969 -1.6969 -1.6724 -1.6724 -1.5232 -1.5232 -1.4289 -1.4289 1.4087 1.4087 1.4151 1.4151 1.4861 1.4861 1.5051 1.5051 2.0854 2.0854 2.1095 2.1095 2.1366 2.1366 2.1598 2.1598 2.2010 2.2010 2.2143 2.2143 2.3159 2.3159 2.3245 2.3245 7.0330 7.0330 7.0332 7.0332 7.5499 7.5499 7.5515 7.5515 8.8531 8.8531 8.8582 8.8582 9.2547 9.2547 9.2551 9.2551 9.5737 9.5737 9.5968 9.5968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3030 0.1676 ( 29504 PWs) bands (ev): -18.0484 -18.0484 -18.0483 -18.0483 -18.0392 -18.0392 -18.0391 -18.0391 -15.8149 -15.8149 -15.8149 -15.8149 -15.7603 -15.7603 -15.7603 -15.7603 -15.5207 -15.5207 -15.5207 -15.5207 -15.4769 -15.4769 -15.4768 -15.4768 -6.6707 -6.6707 -6.6704 -6.6704 -6.5943 -6.5943 -6.5932 -6.5932 -4.5921 -4.5921 -4.5365 -4.5365 -4.4740 -4.4740 -4.4312 -4.4312 -3.6663 -3.6663 -3.6265 -3.6265 -3.4680 -3.4680 -3.4181 -3.4181 -3.2025 -3.2025 -3.1198 -3.1198 -3.0802 -3.0802 -3.0233 -3.0233 -2.6504 -2.6504 -2.6410 -2.6410 -2.5034 -2.5034 -2.4885 -2.4885 -2.0202 -2.0202 -1.9998 -1.9998 -1.9357 -1.9357 -1.9330 -1.9330 -1.6886 -1.6886 -1.6423 -1.6423 -1.5759 -1.5759 -1.5001 -1.5001 1.4274 1.4274 1.4295 1.4295 1.4652 1.4652 1.4757 1.4757 2.1031 2.1031 2.1217 2.1217 2.1567 2.1567 2.1641 2.1641 2.2134 2.2134 2.2245 2.2245 2.2790 2.2790 2.2910 2.2910 7.1621 7.1621 7.1630 7.1630 7.4186 7.4186 7.4200 7.4200 9.0052 9.0052 9.0128 9.0128 9.2892 9.2892 9.3067 9.3067 9.5893 9.5893 9.6006 9.6007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 29578 PWs) bands (ev): -18.0466 -18.0466 -18.0381 -18.0381 -18.0369 -18.0369 -18.0287 -18.0287 -15.9156 -15.9156 -15.7417 -15.7417 -15.7302 -15.7302 -15.7261 -15.7261 -15.6194 -15.6194 -15.5003 -15.5003 -15.4820 -15.4820 -15.4430 -15.4430 -6.7670 -6.7670 -6.7305 -6.7305 -6.5932 -6.5932 -6.5851 -6.5851 -4.8434 -4.8434 -4.6333 -4.6333 -4.4665 -4.4665 -4.3339 -4.3339 -3.8218 -3.8218 -3.6169 -3.6169 -3.5895 -3.5895 -3.3185 -3.3185 -3.2665 -3.2665 -3.0240 -3.0240 -2.9525 -2.9525 -2.9073 -2.9073 -2.6473 -2.6473 -2.5825 -2.5825 -2.5096 -2.5096 -2.3398 -2.3398 -1.9349 -1.9349 -1.8964 -1.8964 -1.8885 -1.8885 -1.8321 -1.8321 -1.8319 -1.8319 -1.6971 -1.6971 -1.5950 -1.5950 -1.4826 -1.4826 1.4154 1.4154 1.4802 1.4802 1.5132 1.5132 1.5847 1.5847 1.8641 1.8641 2.0113 2.0113 2.1096 2.1096 2.2316 2.2316 2.2628 2.2628 2.2707 2.2707 2.3476 2.3476 2.4670 2.4670 6.8748 6.8748 7.2497 7.2497 7.4465 7.4465 7.8462 7.8462 7.9054 7.9054 8.4155 8.4155 9.0491 9.0491 9.1250 9.1250 9.1294 9.1294 9.4164 9.4164 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1676 ( 29508 PWs) bands (ev): -18.0427 -18.0427 -18.0377 -18.0377 -18.0372 -18.0372 -18.0326 -18.0326 -15.8851 -15.8851 -15.8042 -15.8042 -15.7377 -15.7377 -15.7297 -15.7297 -15.5479 -15.5479 -15.4958 -15.4958 -15.4866 -15.4866 -15.4714 -15.4714 -6.7264 -6.7264 -6.6964 -6.6964 -6.6405 -6.6405 -6.6228 -6.6228 -4.7904 -4.7904 -4.6844 -4.6844 -4.4302 -4.4302 -4.3643 -4.3643 -3.7738 -3.7738 -3.6689 -3.6689 -3.5422 -3.5422 -3.3757 -3.3757 -3.2739 -3.2739 -3.1190 -3.1190 -2.8934 -2.8934 -2.7518 -2.7518 -2.7332 -2.7332 -2.6098 -2.6098 -2.4214 -2.4214 -2.3243 -2.3243 -2.0128 -2.0128 -1.9964 -1.9964 -1.9244 -1.9244 -1.8369 -1.8369 -1.7840 -1.7840 -1.7685 -1.7685 -1.4893 -1.4893 -1.4249 -1.4249 1.4196 1.4196 1.4553 1.4553 1.5389 1.5389 1.5740 1.5740 1.9128 1.9128 2.0007 2.0007 2.0925 2.0925 2.1617 2.1617 2.2783 2.2783 2.2833 2.2833 2.3835 2.3835 2.4367 2.4367 6.9493 6.9493 7.1339 7.1339 7.5677 7.5677 7.7987 7.7987 8.0442 8.0442 8.6035 8.6035 8.7951 8.7951 9.1204 9.1204 9.2392 9.2392 9.5392 9.5392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1515 0.0000 ( 29506 PWs) bands (ev): -18.0454 -18.0454 -18.0393 -18.0393 -18.0356 -18.0356 -18.0298 -18.0298 -15.8940 -15.8940 -15.7730 -15.7730 -15.7295 -15.7295 -15.7266 -15.7266 -15.6000 -15.6000 -15.5028 -15.5028 -15.4865 -15.4865 -15.4480 -15.4480 -6.7605 -6.7605 -6.7349 -6.7349 -6.5920 -6.5920 -6.5863 -6.5863 -4.7549 -4.7549 -4.5805 -4.5805 -4.4846 -4.4846 -4.3713 -4.3713 -3.7920 -3.7920 -3.5983 -3.5983 -3.5114 -3.5114 -3.3197 -3.3197 -3.2686 -3.2686 -3.1614 -3.1614 -3.1276 -3.1276 -2.8090 -2.8090 -2.7034 -2.7034 -2.5242 -2.5242 -2.4718 -2.4718 -2.3474 -2.3474 -2.0267 -2.0267 -2.0129 -2.0129 -1.9463 -1.9463 -1.9373 -1.9373 -1.7293 -1.7293 -1.6509 -1.6509 -1.5216 -1.5216 -1.4463 -1.4463 1.4176 1.4176 1.4789 1.4789 1.4901 1.4901 1.5564 1.5564 1.9572 1.9572 2.0821 2.0821 2.1616 2.1616 2.2372 2.2372 2.2460 2.2460 2.2502 2.2502 2.3180 2.3180 2.4260 2.4260 6.8727 6.8727 7.1808 7.1808 7.3016 7.3016 7.7403 7.7403 8.2419 8.2419 8.6219 8.6219 9.1640 9.1640 9.4257 9.4257 9.4556 9.4556 9.7547 9.7969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1515 0.1676 ( 29502 PWs) bands (ev): -18.0419 -18.0419 -18.0380 -18.0380 -18.0370 -18.0370 -18.0333 -18.0333 -15.8656 -15.8656 -15.7918 -15.7918 -15.7622 -15.7622 -15.7389 -15.7389 -15.5410 -15.5410 -15.4978 -15.4978 -15.4898 -15.4898 -15.4733 -15.4733 -6.7210 -6.7210 -6.7000 -6.7000 -6.6374 -6.6374 -6.6250 -6.6250 -4.7210 -4.7210 -4.6103 -4.6103 -4.4679 -4.4679 -4.3849 -4.3849 -3.7660 -3.7660 -3.5858 -3.5858 -3.5367 -3.5367 -3.3606 -3.3606 -3.2870 -3.2870 -3.1596 -3.1596 -3.0081 -3.0081 -2.8217 -2.8217 -2.6970 -2.6970 -2.6053 -2.6053 -2.4917 -2.4917 -2.3867 -2.3867 -2.0520 -2.0520 -1.9793 -1.9793 -1.9201 -1.9201 -1.8755 -1.8755 -1.7411 -1.7411 -1.6580 -1.6580 -1.5264 -1.5264 -1.4410 -1.4410 1.4209 1.4209 1.4533 1.4533 1.5026 1.5026 1.5390 1.5390 2.0033 2.0033 2.0939 2.0939 2.1304 2.1304 2.1949 2.1949 2.2602 2.2602 2.2670 2.2670 2.3459 2.3459 2.3951 2.3951 6.9679 6.9679 7.1789 7.1789 7.3238 7.3238 7.6060 7.6060 8.3922 8.3922 8.8302 8.8302 9.0091 9.0091 9.4712 9.4712 9.4960 9.4960 9.6192 9.6192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3030 0.0000 ( 29472 PWs) bands (ev): -18.0423 -18.0423 -18.0423 -18.0423 -18.0327 -18.0327 -18.0327 -18.0327 -15.8378 -15.8378 -15.8378 -15.8378 -15.7280 -15.7280 -15.7280 -15.7280 -15.5521 -15.5521 -15.5521 -15.5521 -15.4634 -15.4634 -15.4634 -15.4634 -6.7467 -6.7467 -6.7467 -6.7467 -6.5891 -6.5891 -6.5891 -6.5891 -4.5853 -4.5853 -4.5853 -4.5853 -4.4644 -4.4644 -4.4644 -4.4644 -3.6628 -3.6628 -3.6628 -3.6628 -3.3861 -3.3861 -3.3861 -3.3861 -3.2921 -3.2921 -3.2921 -3.2921 -3.0650 -3.0650 -3.0650 -3.0650 -2.5514 -2.5514 -2.5514 -2.5514 -2.3970 -2.3970 -2.3970 -2.3970 -2.0688 -2.0688 -2.0688 -2.0688 -2.0141 -2.0141 -2.0141 -2.0141 -1.6658 -1.6658 -1.6658 -1.6658 -1.4374 -1.4374 -1.4374 -1.4374 1.4370 1.4370 1.4370 1.4370 1.5128 1.5128 1.5128 1.5128 2.1279 2.1279 2.1279 2.1279 2.1770 2.1770 2.1770 2.1770 2.2749 2.2749 2.2749 2.2749 2.3109 2.3109 2.3109 2.3109 6.9476 6.9476 6.9476 6.9476 7.4730 7.4730 7.4730 7.4730 8.7632 8.7632 8.7632 8.7632 9.4266 9.4266 9.4266 9.4266 9.4587 9.4587 9.4587 9.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.3030 0.1676 ( 29452 PWs) bands (ev): -18.0399 -18.0399 -18.0399 -18.0399 -18.0351 -18.0351 -18.0351 -18.0351 -15.8163 -15.8163 -15.8163 -15.8163 -15.7638 -15.7638 -15.7638 -15.7638 -15.5215 -15.5215 -15.5215 -15.5215 -15.4797 -15.4797 -15.4797 -15.4797 -6.7096 -6.7096 -6.7096 -6.7096 -6.6308 -6.6308 -6.6308 -6.6308 -4.5799 -4.5799 -4.5799 -4.5799 -4.4664 -4.4664 -4.4664 -4.4664 -3.6544 -3.6544 -3.6544 -3.6544 -3.4371 -3.4371 -3.4371 -3.4371 -3.1828 -3.1828 -3.1828 -3.1828 -3.0781 -3.0781 -3.0781 -3.0781 -2.6075 -2.6075 -2.6075 -2.6075 -2.5076 -2.5076 -2.5076 -2.5076 -1.9963 -1.9963 -1.9963 -1.9963 -1.9247 -1.9247 -1.9247 -1.9247 -1.6450 -1.6450 -1.6450 -1.6450 -1.5053 -1.5053 -1.5053 -1.5053 1.4442 1.4442 1.4442 1.4442 1.4822 1.4822 1.4822 1.4822 2.1640 2.1640 2.1640 2.1640 2.1987 2.1987 2.1987 2.1987 2.2653 2.2653 2.2653 2.2653 2.2819 2.2819 2.2819 2.2819 7.0757 7.0757 7.0757 7.0757 7.3367 7.3367 7.3367 7.3367 8.9124 8.9124 8.9124 8.9124 9.2327 9.2327 9.2327 9.2327 9.7013 9.7013 9.7013 9.7013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.8356 ev ! total energy = -471.95601812 Ry Harris-Foulkes estimate = -471.95601812 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.56152960 Ry hartree contribution = 164.92435874 Ry xc contribution = -107.05211431 Ry ewald contribution = -290.26673294 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file CsHCO2.save init_run : 8.22s CPU 8.42s WALL ( 1 calls) electrons : 421.82s CPU 430.17s WALL ( 1 calls) Called by init_run: wfcinit : 7.41s CPU 7.53s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 371.52s CPU 379.42s WALL ( 16 calls) sum_band : 43.78s CPU 44.18s WALL ( 16 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 17 calls) v_h : 0.01s CPU 0.01s WALL ( 17 calls) v_xc : 0.14s CPU 0.14s WALL ( 17 calls) newd : 6.34s CPU 6.35s WALL ( 17 calls) mix_rho : 0.18s CPU 0.19s WALL ( 16 calls) Called by c_bands: init_us_2 : 1.48s CPU 1.49s WALL ( 792 calls) cegterg : 346.92s CPU 354.10s WALL ( 384 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.92s WALL ( 384 calls) addusdens : 0.26s CPU 0.28s WALL ( 16 calls) Called by *egterg: h_psi : 235.51s CPU 237.94s WALL ( 1948 calls) s_psi : 14.68s CPU 14.66s WALL ( 1948 calls) g_psi : 0.44s CPU 0.45s WALL ( 1540 calls) cdiaghg : 55.17s CPU 55.35s WALL ( 1924 calls) cegterg:over : 18.14s CPU 18.16s WALL ( 1540 calls) cegterg:upda : 15.46s CPU 15.51s WALL ( 1540 calls) cegterg:last : 5.70s CPU 5.71s WALL ( 404 calls) cdiaghg:chol : 2.51s CPU 2.63s WALL ( 1924 calls) cdiaghg:inve : 1.97s CPU 1.95s WALL ( 1924 calls) cdiaghg:para : 4.17s CPU 4.06s WALL ( 3848 calls) Called by h_psi: h_psi:vloc : 189.59s CPU 191.87s WALL ( 1948 calls) h_psi:vnl : 44.99s CPU 45.14s WALL ( 1948 calls) add_vuspsi : 23.96s CPU 24.08s WALL ( 1948 calls) General routines calbec : 28.06s CPU 28.15s WALL ( 2332 calls) fft : 0.42s CPU 0.38s WALL ( 511 calls) ffts : 0.10s CPU 0.10s WALL ( 132 calls) fftw : 213.21s CPU 215.44s WALL ( 635288 calls) interpolate : 0.23s CPU 0.21s WALL ( 132 calls) Parallel routines fft_scatter : 106.57s CPU 107.84s WALL ( 635931 calls) PWSCF : 7m24.04s CPU 7m36.95s WALL This run was terminated on: 6:16:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=