Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:22 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 35 20 5 3389 1482 217 Max 36 21 6 3400 1517 234 Sum 2579 1491 423 244529 108127 16387 bravais-lattice index = 14 lattice parameter (alat) = 8.6279 a.u. unit-cell volume = 2482.1880 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 8.627922 celldm(2)= 1.340057 celldm(3)= 2.883983 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 1.340057 0.000000 ) a(3) = ( 0.000000 0.000000 2.883983 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.746237 -0.000000 ) b(3) = ( 0.000000 0.000000 0.346743 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) P 5.00 30.97380 P( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4419914 ) 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 ) ( -0.6700287 ) ( 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6700287 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4419914 ) 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 =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4419914 ) 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 ) ( -0.6700287 ) ( 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6700287 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.4419914 ) 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 0.1155809), wk = 0.0277778 k( 3) = ( 0.0000000 0.1865592 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1865592 0.1155809), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3731183 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3731183 0.1155809), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1155809), wk = 0.0555556 k( 9) = ( 0.1666667 0.1865592 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1865592 0.1155809), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3731183 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3731183 0.1155809), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1155809), wk = 0.0555556 k( 15) = ( 0.3333333 0.1865592 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1865592 0.1155809), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3731183 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3731183 0.1155809), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1155809), wk = 0.0277778 k( 21) = ( -0.5000000 0.1865592 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1865592 0.1155809), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3731183 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3731183 0.1155809), 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: 244529 G-vectors FFT dimensions: ( 50, 72, 144) Smooth grid: 108127 G-vectors FFT dimensions: ( 40, 54, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.97 Mb ( 412, 154) NL pseudopotentials 1.38 Mb ( 206, 440) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3400) G-vector shells 0.01 Mb ( 1718) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.87 Mb ( 412, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.07 Mb ( 440, 2, 154) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.90796, renormalised to 128.00000 Starting wfc are 192 randomized atomic wfcs total cpu time spent up to now is 11.7 secs per-process dynamical memory: 71.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 46.7 secs total energy = -680.89786376 Ry Harris-Foulkes estimate = -684.59156836 Ry estimated scf accuracy < 5.04509169 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-03, avg # of iterations = 4.9 total cpu time spent up to now is 77.3 secs total energy = -681.96256601 Ry Harris-Foulkes estimate = -684.29159595 Ry estimated scf accuracy < 4.69830758 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-03, avg # of iterations = 4.0 total cpu time spent up to now is 98.1 secs total energy = -682.57521032 Ry Harris-Foulkes estimate = -682.66524228 Ry estimated scf accuracy < 0.21152353 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 7.5 total cpu time spent up to now is 140.5 secs total energy = -683.00064195 Ry Harris-Foulkes estimate = -683.09816090 Ry estimated scf accuracy < 0.25937941 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 1.1 total cpu time spent up to now is 155.8 secs total energy = -682.96325313 Ry Harris-Foulkes estimate = -683.01051127 Ry estimated scf accuracy < 0.07841016 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-05, avg # of iterations = 6.0 total cpu time spent up to now is 190.3 secs total energy = -683.01844825 Ry Harris-Foulkes estimate = -683.04518719 Ry estimated scf accuracy < 0.07864389 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 205.5 secs total energy = -683.00510875 Ry Harris-Foulkes estimate = -683.02075410 Ry estimated scf accuracy < 0.02956295 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-05, avg # of iterations = 5.0 total cpu time spent up to now is 236.5 secs total energy = -683.02278372 Ry Harris-Foulkes estimate = -683.02558995 Ry estimated scf accuracy < 0.01050866 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-06, avg # of iterations = 1.2 total cpu time spent up to now is 252.0 secs total energy = -683.02115352 Ry Harris-Foulkes estimate = -683.02296932 Ry estimated scf accuracy < 0.00528569 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-06, avg # of iterations = 4.0 total cpu time spent up to now is 276.4 secs total energy = -683.02245769 Ry Harris-Foulkes estimate = -683.02247753 Ry estimated scf accuracy < 0.00003878 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 4.9 total cpu time spent up to now is 310.4 secs total energy = -683.02250427 Ry Harris-Foulkes estimate = -683.02250802 Ry estimated scf accuracy < 0.00001178 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.20E-09, avg # of iterations = 1.7 total cpu time spent up to now is 326.6 secs total energy = -683.02250483 Ry Harris-Foulkes estimate = -683.02250467 Ry estimated scf accuracy < 0.00000466 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 3.5 total cpu time spent up to now is 346.7 secs total energy = -683.02250518 Ry Harris-Foulkes estimate = -683.02250532 Ry estimated scf accuracy < 0.00000347 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-09, avg # of iterations = 1.0 total cpu time spent up to now is 361.9 secs total energy = -683.02250490 Ry Harris-Foulkes estimate = -683.02250525 Ry estimated scf accuracy < 0.00000283 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 377.1 secs total energy = -683.02250424 Ry Harris-Foulkes estimate = -683.02250496 Ry estimated scf accuracy < 0.00000197 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 4.3 total cpu time spent up to now is 398.0 secs total energy = -683.02250456 Ry Harris-Foulkes estimate = -683.02250454 Ry estimated scf accuracy < 0.00000018 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-10, avg # of iterations = 4.2 total cpu time spent up to now is 423.1 secs total energy = -683.02250468 Ry Harris-Foulkes estimate = -683.02250467 Ry estimated scf accuracy < 0.00000007 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 1.1 total cpu time spent up to now is 438.0 secs total energy = -683.02250473 Ry Harris-Foulkes estimate = -683.02250468 Ry estimated scf accuracy < 0.00000008 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 3.1 total cpu time spent up to now is 464.1 secs total energy = -683.02250464 Ry Harris-Foulkes estimate = -683.02250478 Ry estimated scf accuracy < 0.00000044 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 4.7 total cpu time spent up to now is 490.4 secs total energy = -683.02250464 Ry Harris-Foulkes estimate = -683.02250467 Ry estimated scf accuracy < 0.00000007 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.27E-11, avg # of iterations = 2.4 total cpu time spent up to now is 507.4 secs total energy = -683.02250464 Ry Harris-Foulkes estimate = -683.02250465 Ry estimated scf accuracy < 0.00000002 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-11, avg # of iterations = 4.0 total cpu time spent up to now is 534.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13521 PWs) bands (ev): -21.8023 -21.8023 -21.7940 -21.7940 -21.7890 -21.7890 -21.7817 -21.7817 -19.5891 -19.5891 -19.5855 -19.5855 -17.5307 -17.5307 -17.5285 -17.5285 -16.5774 -16.5774 -16.5766 -16.5766 -16.0721 -16.0721 -16.0718 -16.0718 -15.3787 -15.3787 -15.3677 -15.3677 -15.3170 -15.3170 -15.3059 -15.3059 -8.2899 -8.2899 -8.2871 -8.2871 -6.5490 -6.5490 -6.5055 -6.5055 -6.4805 -6.4805 -6.4440 -6.4440 -5.7487 -5.7487 -5.6791 -5.6791 -5.6541 -5.6541 -5.6442 -5.6442 -5.6082 -5.6082 -5.5923 -5.5923 -5.5706 -5.5706 -5.5421 -5.5421 -5.1690 -5.1690 -5.1491 -5.1491 -3.1260 -3.1260 -3.1253 -3.1253 -2.6223 -2.6223 -2.5770 -2.5770 -2.5089 -2.5089 -2.4368 -2.4368 -1.4929 -1.4929 -1.4897 -1.4897 -0.9426 -0.9426 -0.9250 -0.9250 -0.6050 -0.6050 -0.5844 -0.5844 -0.5801 -0.5801 -0.5311 -0.5311 0.0911 0.0911 0.1601 0.1601 0.1683 0.1683 0.1710 0.1710 0.3566 0.3566 0.4379 0.4379 0.5149 0.5149 0.5191 0.5191 1.0710 1.0710 1.1546 1.1546 1.1607 1.1607 1.1642 1.1642 1.7077 1.7077 1.7449 1.7449 2.0951 2.0951 2.2014 2.2014 2.4260 2.4260 2.5228 2.5228 7.3577 7.3577 8.5217 8.5217 9.0038 9.0038 9.5516 9.5516 9.8763 9.8763 9.8803 9.8803 10.5292 10.5292 10.6462 10.6462 10.9386 10.9386 11.0205 11.0205 11.0325 11.0325 11.2422 11.2422 11.3608 11.3609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1156 ( 13526 PWs) bands (ev): -21.8009 -21.8009 -21.7972 -21.7972 -21.7860 -21.7860 -21.7829 -21.7829 -19.5882 -19.5882 -19.5864 -19.5864 -17.5302 -17.5302 -17.5291 -17.5291 -16.5772 -16.5772 -16.5768 -16.5768 -16.0720 -16.0720 -16.0719 -16.0719 -15.3763 -15.3763 -15.3709 -15.3709 -15.3138 -15.3138 -15.3083 -15.3083 -8.2893 -8.2893 -8.2879 -8.2879 -6.5404 -6.5404 -6.5206 -6.5206 -6.4669 -6.4669 -6.4505 -6.4505 -5.7362 -5.7362 -5.7057 -5.7057 -5.6377 -5.6377 -5.6302 -5.6302 -5.6207 -5.6207 -5.6032 -5.6032 -5.5599 -5.5599 -5.5470 -5.5470 -5.1637 -5.1637 -5.1538 -5.1538 -3.1260 -3.1260 -3.1256 -3.1256 -2.6111 -2.6111 -2.5885 -2.5885 -2.4911 -2.4911 -2.4550 -2.4550 -1.4924 -1.4924 -1.4907 -1.4907 -0.9380 -0.9380 -0.9292 -0.9292 -0.5989 -0.5989 -0.5866 -0.5866 -0.5689 -0.5689 -0.5425 -0.5425 0.1136 0.1136 0.1507 0.1507 0.1662 0.1662 0.1677 0.1677 0.3704 0.3704 0.4107 0.4107 0.5158 0.5158 0.5177 0.5177 1.0905 1.0905 1.1322 1.1322 1.1627 1.1627 1.1646 1.1646 1.7181 1.7181 1.7365 1.7365 2.1182 2.1182 2.1700 2.1700 2.4555 2.4555 2.5026 2.5026 7.5422 7.5422 8.0329 8.0329 9.4384 9.4384 9.6607 9.6607 9.6839 9.6839 9.9463 9.9463 10.5141 10.5141 10.5621 10.5621 10.9908 10.9908 11.0024 11.0024 11.0997 11.0997 11.1389 11.1389 11.2510 11.2511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1866-0.0000 ( 13509 PWs) bands (ev): -21.7993 -21.7993 -21.7918 -21.7918 -21.7899 -21.7899 -21.7831 -21.7831 -19.5909 -19.5909 -19.5883 -19.5883 -17.5316 -17.5316 -17.5301 -17.5301 -16.5784 -16.5784 -16.5778 -16.5778 -16.0727 -16.0727 -16.0725 -16.0725 -15.3745 -15.3745 -15.3667 -15.3667 -15.3136 -15.3136 -15.3058 -15.3058 -8.2907 -8.2907 -8.2884 -8.2884 -6.5415 -6.5415 -6.5053 -6.5053 -6.4897 -6.4897 -6.4581 -6.4581 -5.7396 -5.7396 -5.6923 -5.6923 -5.6663 -5.6663 -5.6288 -5.6288 -5.6143 -5.6143 -5.5956 -5.5956 -5.5583 -5.5583 -5.5535 -5.5535 -5.1982 -5.1982 -5.1700 -5.1700 -3.1016 -3.1016 -3.1001 -3.1001 -2.6152 -2.6152 -2.5815 -2.5815 -2.3639 -2.3639 -2.3098 -2.3098 -1.4167 -1.4167 -1.4097 -1.4097 -0.9952 -0.9952 -0.9919 -0.9919 -0.5964 -0.5964 -0.5845 -0.5845 -0.5799 -0.5799 -0.5293 -0.5293 0.0124 0.0124 0.0312 0.0312 0.0871 0.0871 0.1207 0.1207 0.3510 0.3510 0.4211 0.4211 0.4662 0.4662 0.4667 0.4667 1.1275 1.1275 1.1602 1.1602 1.1936 1.1936 1.2183 1.2183 1.6920 1.6920 1.7144 1.7144 2.0890 2.0890 2.1679 2.1679 2.3788 2.3788 2.4475 2.4475 7.7590 7.7590 8.7999 8.7999 9.2452 9.2452 9.5118 9.5118 9.9774 9.9774 10.0156 10.0156 10.4520 10.4520 10.5158 10.5158 10.8753 10.8753 11.0400 11.0401 11.0459 11.0459 11.1711 11.1711 11.3568 11.3569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1866 0.1156 ( 13522 PWs) bands (ev): -21.7981 -21.7981 -21.7950 -21.7950 -21.7868 -21.7868 -21.7841 -21.7841 -19.5902 -19.5902 -19.5890 -19.5890 -17.5312 -17.5312 -17.5304 -17.5304 -16.5783 -16.5783 -16.5780 -16.5780 -16.0726 -16.0726 -16.0725 -16.0725 -15.3727 -15.3727 -15.3689 -15.3689 -15.3114 -15.3114 -15.3076 -15.3076 -8.2904 -8.2904 -8.2889 -8.2889 -6.5339 -6.5339 -6.5172 -6.5172 -6.4785 -6.4785 -6.4642 -6.4642 -5.7290 -5.7290 -5.7056 -5.7056 -5.6585 -5.6585 -5.6401 -5.6401 -5.6072 -5.6072 -5.5957 -5.5957 -5.5590 -5.5590 -5.5550 -5.5550 -5.1946 -5.1946 -5.1729 -5.1729 -3.1016 -3.1016 -3.1003 -3.1003 -2.6068 -2.6068 -2.5899 -2.5899 -2.3506 -2.3506 -2.3233 -2.3233 -1.4157 -1.4157 -1.4114 -1.4114 -0.9957 -0.9957 -0.9929 -0.9929 -0.5947 -0.5947 -0.5895 -0.5895 -0.5582 -0.5582 -0.5342 -0.5342 0.0024 0.0024 0.0074 0.0074 0.1072 0.1072 0.1198 0.1198 0.3698 0.3698 0.4050 0.4050 0.4659 0.4659 0.4663 0.4663 1.1395 1.1395 1.1567 1.1567 1.1956 1.1956 1.2073 1.2073 1.6976 1.6976 1.7091 1.7091 2.1071 2.1071 2.1460 2.1460 2.3988 2.3988 2.4326 2.4326 7.9256 7.9256 8.3696 8.3696 9.4569 9.4569 9.6937 9.6937 9.8183 9.8183 10.1835 10.1835 10.4225 10.4225 10.4375 10.4375 10.7809 10.7809 10.9038 10.9038 11.2756 11.2756 11.2856 11.2856 11.3874 11.3874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3731 0.0000 ( 13506 PWs) bands (ev): -21.7936 -21.7936 -21.7936 -21.7936 -21.7871 -21.7871 -21.7871 -21.7871 -19.5919 -19.5919 -19.5919 -19.5919 -17.5320 -17.5320 -17.5320 -17.5320 -16.5792 -16.5792 -16.5792 -16.5792 -16.0732 -16.0732 -16.0732 -16.0732 -15.3680 -15.3680 -15.3680 -15.3680 -15.3079 -15.3079 -15.3079 -15.3079 -8.2906 -8.2906 -8.2906 -8.2906 -6.5213 -6.5213 -6.5213 -6.5213 -6.4840 -6.4840 -6.4840 -6.4840 -5.7161 -5.7161 -5.7161 -5.7161 -5.6661 -5.6661 -5.6661 -5.6661 -5.5809 -5.5809 -5.5809 -5.5809 -5.5621 -5.5621 -5.5621 -5.5621 -5.2119 -5.2119 -5.2119 -5.2119 -3.0765 -3.0765 -3.0765 -3.0765 -2.5926 -2.5926 -2.5926 -2.5926 -2.1897 -2.1897 -2.1897 -2.1897 -1.2784 -1.2784 -1.2784 -1.2784 -1.1116 -1.1116 -1.1116 -1.1116 -0.5810 -0.5810 -0.5810 -0.5810 -0.5516 -0.5516 -0.5516 -0.5516 -0.1404 -0.1404 -0.1404 -0.1404 0.0655 0.0655 0.0655 0.0655 0.3842 0.3842 0.3842 0.3842 0.4258 0.4258 0.4258 0.4258 1.1527 1.1527 1.1527 1.1527 1.2632 1.2632 1.2632 1.2632 1.6575 1.6575 1.6575 1.6575 2.1317 2.1317 2.1317 2.1317 2.3562 2.3562 2.3562 2.3562 8.6596 8.6596 8.6596 8.6596 9.6540 9.6540 9.6540 9.6540 9.7908 9.7908 9.7908 9.7908 10.5360 10.5360 10.5360 10.5360 10.7591 10.7591 10.7591 10.7591 11.2171 11.2171 11.2171 11.2171 11.3473 11.3473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3731 0.1156 ( 13504 PWs) bands (ev): -21.7935 -21.7935 -21.7935 -21.7935 -21.7871 -21.7871 -21.7871 -21.7871 -19.5919 -19.5919 -19.5919 -19.5919 -17.5320 -17.5320 -17.5320 -17.5320 -16.5792 -16.5792 -16.5792 -16.5792 -16.0732 -16.0732 -16.0732 -16.0732 -15.3680 -15.3680 -15.3680 -15.3680 -15.3079 -15.3079 -15.3079 -15.3079 -8.2907 -8.2907 -8.2907 -8.2907 -6.5175 -6.5175 -6.5174 -6.5174 -6.4875 -6.4875 -6.4873 -6.4873 -5.7100 -5.7100 -5.7091 -5.7091 -5.6749 -5.6749 -5.6729 -5.6729 -5.5826 -5.5826 -5.5801 -5.5801 -5.5615 -5.5615 -5.5604 -5.5604 -5.2118 -5.2118 -5.2116 -5.2116 -3.0765 -3.0765 -3.0765 -3.0765 -2.5923 -2.5923 -2.5923 -2.5923 -2.1897 -2.1897 -2.1897 -2.1897 -1.2781 -1.2781 -1.2781 -1.2781 -1.1139 -1.1139 -1.1138 -1.1138 -0.5827 -0.5827 -0.5819 -0.5819 -0.5359 -0.5359 -0.5348 -0.5348 -0.1629 -0.1629 -0.1623 -0.1623 0.0691 0.0691 0.0693 0.0693 0.3892 0.3892 0.3898 0.3898 0.4258 0.4258 0.4261 0.4261 1.1542 1.1542 1.1549 1.1549 1.2610 1.2610 1.2615 1.2615 1.6576 1.6576 1.6576 1.6576 2.1320 2.1320 2.1320 2.1320 2.3560 2.3560 2.3560 2.3560 8.7575 8.7575 8.7575 8.7575 9.2615 9.2615 9.2616 9.2616 10.1492 10.1492 10.1514 10.1514 10.5362 10.5362 10.5409 10.5409 10.6862 10.6862 10.6883 10.6883 11.2358 11.2358 11.2362 11.2362 11.4000 11.4019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 13501 PWs) bands (ev): -21.7986 -21.7986 -21.7915 -21.7915 -21.7870 -21.7870 -21.7808 -21.7808 -19.4872 -19.4872 -19.4840 -19.4840 -17.7428 -17.7428 -17.7414 -17.7414 -16.5069 -16.5069 -16.5054 -16.5054 -16.0967 -16.0967 -16.0951 -16.0951 -15.3718 -15.3718 -15.3621 -15.3621 -15.3182 -15.3182 -15.3086 -15.3086 -8.0342 -8.0342 -8.0319 -8.0319 -6.5511 -6.5511 -6.5142 -6.5142 -6.4928 -6.4928 -6.4619 -6.4619 -5.7464 -5.7464 -5.6851 -5.6851 -5.6697 -5.6697 -5.6581 -5.6581 -5.6398 -5.6398 -5.6019 -5.6019 -5.5910 -5.5910 -5.5751 -5.5751 -5.3987 -5.3987 -5.3562 -5.3562 -2.9972 -2.9972 -2.9923 -2.9923 -2.5574 -2.5574 -2.5106 -2.5106 -2.3501 -2.3501 -2.2956 -2.2956 -1.5557 -1.5557 -1.5372 -1.5372 -1.1712 -1.1712 -1.1572 -1.1572 -0.6454 -0.6454 -0.5766 -0.5766 -0.4841 -0.4841 -0.4749 -0.4749 0.0316 0.0316 0.1149 0.1149 0.1195 0.1195 0.1576 0.1576 0.2776 0.2776 0.3219 0.3219 0.5177 0.5177 0.5283 0.5283 1.0507 1.0507 1.1031 1.1031 1.1361 1.1361 1.2121 1.2121 1.7082 1.7082 1.7355 1.7355 2.1547 2.1547 2.2419 2.2419 2.4411 2.4411 2.5177 2.5177 7.6696 7.6696 8.7155 8.7155 9.1656 9.1656 9.7486 9.7486 9.8293 9.8293 9.8382 9.8382 10.5923 10.5923 10.7057 10.7057 10.7851 10.7851 10.9639 10.9639 11.0667 11.0667 11.3004 11.3004 11.4251 11.4251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1156 ( 13534 PWs) bands (ev): -21.7974 -21.7974 -21.7942 -21.7942 -21.7845 -21.7845 -21.7818 -21.7818 -19.4864 -19.4864 -19.4848 -19.4848 -17.7424 -17.7424 -17.7417 -17.7417 -16.5065 -16.5065 -16.5058 -16.5058 -16.0963 -16.0963 -16.0955 -16.0955 -15.3696 -15.3696 -15.3649 -15.3649 -15.3154 -15.3154 -15.3107 -15.3107 -8.0337 -8.0337 -8.0326 -8.0326 -6.5433 -6.5433 -6.5262 -6.5262 -6.4819 -6.4819 -6.4678 -6.4678 -5.7346 -5.7346 -5.7072 -5.7072 -5.6564 -5.6564 -5.6474 -5.6474 -5.6438 -5.6438 -5.6180 -5.6180 -5.5856 -5.5856 -5.5784 -5.5784 -5.3862 -5.3862 -5.3652 -5.3652 -2.9961 -2.9961 -2.9936 -2.9936 -2.5459 -2.5459 -2.5224 -2.5224 -2.3368 -2.3368 -2.3096 -2.3096 -1.5512 -1.5512 -1.5419 -1.5419 -1.1675 -1.1675 -1.1605 -1.1605 -0.6264 -0.6264 -0.5921 -0.5921 -0.4819 -0.4819 -0.4773 -0.4773 0.0588 0.0588 0.1126 0.1126 0.1188 0.1188 0.1247 0.1247 0.2929 0.2929 0.3136 0.3136 0.5183 0.5183 0.5233 0.5233 1.0653 1.0653 1.0913 1.0913 1.1541 1.1541 1.1920 1.1920 1.7162 1.7162 1.7298 1.7298 2.1728 2.1728 2.2152 2.2152 2.4651 2.4651 2.5023 2.5023 7.8389 7.8389 8.2859 8.2859 9.5195 9.5195 9.7273 9.7273 9.7895 9.7895 9.8810 9.8810 10.6046 10.6046 10.6653 10.6653 10.8806 10.8806 11.0189 11.0189 11.0219 11.0219 11.1831 11.1832 11.2510 11.2510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1866-0.0000 ( 13524 PWs) bands (ev): -21.7961 -21.7961 -21.7896 -21.7896 -21.7879 -21.7879 -21.7821 -21.7821 -19.4886 -19.4886 -19.4862 -19.4862 -17.7425 -17.7425 -17.7415 -17.7415 -16.5079 -16.5079 -16.5068 -16.5068 -16.0960 -16.0960 -16.0948 -16.0948 -15.3700 -15.3700 -15.3632 -15.3632 -15.3172 -15.3172 -15.3104 -15.3104 -8.0313 -8.0313 -8.0291 -8.0291 -6.5446 -6.5446 -6.5168 -6.5168 -6.4996 -6.4996 -6.4764 -6.4764 -5.7434 -5.7434 -5.7330 -5.7330 -5.6743 -5.6743 -5.6684 -5.6684 -5.6314 -5.6314 -5.6242 -5.6242 -5.5885 -5.5885 -5.5785 -5.5785 -5.3399 -5.3399 -5.3251 -5.3251 -2.9940 -2.9940 -2.9905 -2.9905 -2.5419 -2.5419 -2.5098 -2.5098 -2.2789 -2.2789 -2.2370 -2.2370 -1.4897 -1.4897 -1.4740 -1.4740 -1.2139 -1.2139 -1.2052 -1.2052 -0.6335 -0.6335 -0.5719 -0.5719 -0.4661 -0.4661 -0.4625 -0.4625 -0.0275 -0.0275 0.0012 0.0012 0.0665 0.0665 0.1426 0.1426 0.2899 0.2899 0.3072 0.3072 0.4876 0.4876 0.5024 0.5024 1.0548 1.0548 1.0815 1.0815 1.2109 1.2109 1.2541 1.2541 1.6584 1.6584 1.6726 1.6726 2.1581 2.1581 2.2192 2.2192 2.3911 2.3911 2.4449 2.4449 8.0414 8.0414 8.9664 8.9664 9.3846 9.3846 9.7477 9.7477 9.9469 9.9469 9.9640 9.9640 10.4119 10.4119 10.5783 10.5783 10.8784 10.8784 10.9794 10.9794 11.0214 11.0214 11.1584 11.1584 11.1705 11.1705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1866 0.1156 ( 13520 PWs) bands (ev): -21.7951 -21.7951 -21.7924 -21.7924 -21.7853 -21.7853 -21.7829 -21.7829 -19.4880 -19.4880 -19.4868 -19.4868 -17.7423 -17.7423 -17.7418 -17.7418 -16.5076 -16.5076 -16.5071 -16.5071 -16.0957 -16.0957 -16.0951 -16.0951 -15.3685 -15.3685 -15.3651 -15.3651 -15.3154 -15.3154 -15.3120 -15.3120 -8.0312 -8.0312 -8.0294 -8.0294 -6.5380 -6.5380 -6.5242 -6.5242 -6.4930 -6.4930 -6.4817 -6.4817 -5.7356 -5.7356 -5.7293 -5.7293 -5.6832 -5.6832 -5.6795 -5.6795 -5.6257 -5.6257 -5.6173 -5.6173 -5.5905 -5.5905 -5.5825 -5.5825 -5.3368 -5.3368 -5.3268 -5.3268 -2.9934 -2.9934 -2.9912 -2.9912 -2.5338 -2.5338 -2.5178 -2.5178 -2.2687 -2.2687 -2.2477 -2.2477 -1.4863 -1.4863 -1.4777 -1.4777 -1.2119 -1.2119 -1.2076 -1.2076 -0.6143 -0.6143 -0.5835 -0.5835 -0.4646 -0.4646 -0.4626 -0.4626 -0.0339 -0.0339 -0.0242 -0.0242 0.0995 0.0995 0.1327 0.1327 0.2941 0.2941 0.3028 0.3028 0.4911 0.4911 0.4985 0.4985 1.0635 1.0635 1.0772 1.0772 1.2193 1.2193 1.2412 1.2412 1.6622 1.6622 1.6697 1.6697 2.1712 2.1712 2.2012 2.2012 2.4074 2.4074 2.4338 2.4338 8.1940 8.1940 8.5957 8.5957 9.5844 9.5844 9.7618 9.7618 9.9220 9.9220 10.0763 10.0763 10.4260 10.4260 10.5211 10.5211 10.8698 10.8698 10.9138 10.9138 11.0462 11.0462 11.1182 11.1183 11.3405 11.3405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3731 0.0000 ( 13526 PWs) bands (ev): -21.7912 -21.7912 -21.7912 -21.7912 -21.7856 -21.7856 -21.7856 -21.7856 -19.4892 -19.4892 -19.4892 -19.4892 -17.7420 -17.7420 -17.7420 -17.7420 -16.5086 -16.5086 -16.5086 -16.5086 -16.0949 -16.0949 -16.0949 -16.0949 -15.3663 -15.3663 -15.3663 -15.3663 -15.3143 -15.3143 -15.3143 -15.3143 -8.0273 -8.0273 -8.0273 -8.0273 -6.5287 -6.5287 -6.5287 -6.5287 -6.4993 -6.4993 -6.4993 -6.4993 -5.7544 -5.7544 -5.7544 -5.7544 -5.6932 -5.6932 -5.6932 -5.6932 -5.6095 -5.6095 -5.6095 -5.6095 -5.5858 -5.5858 -5.5858 -5.5858 -5.3029 -5.3029 -5.3029 -5.3029 -2.9899 -2.9899 -2.9899 -2.9899 -2.5165 -2.5165 -2.5165 -2.5165 -2.1875 -2.1875 -2.1875 -2.1875 -1.3630 -1.3630 -1.3630 -1.3630 -1.3075 -1.3075 -1.3075 -1.3075 -0.5884 -0.5884 -0.5884 -0.5884 -0.4446 -0.4446 -0.4446 -0.4446 -0.1417 -0.1417 -0.1417 -0.1417 0.1077 0.1077 0.1077 0.1077 0.2838 0.2838 0.2838 0.2838 0.4694 0.4694 0.4694 0.4694 1.0671 1.0671 1.0671 1.0671 1.2819 1.2819 1.2819 1.2819 1.5996 1.5996 1.5996 1.5996 2.1890 2.1890 2.1890 2.1890 2.3602 2.3602 2.3602 2.3602 8.8685 8.8685 8.8685 8.8685 9.8247 9.8247 9.8247 9.8247 9.8364 9.8364 9.8364 9.8364 10.3615 10.3615 10.3615 10.3615 10.9601 10.9601 10.9601 10.9601 11.0445 11.0445 11.0445 11.0445 11.4284 11.4284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3731 0.1156 ( 13518 PWs) bands (ev): -21.7912 -21.7912 -21.7912 -21.7912 -21.7856 -21.7856 -21.7856 -21.7856 -19.4892 -19.4892 -19.4892 -19.4892 -17.7420 -17.7420 -17.7420 -17.7420 -16.5086 -16.5086 -16.5086 -16.5086 -16.0949 -16.0949 -16.0949 -16.0949 -15.3663 -15.3663 -15.3663 -15.3663 -15.3143 -15.3143 -15.3143 -15.3143 -8.0274 -8.0274 -8.0274 -8.0274 -6.5240 -6.5240 -6.5240 -6.5240 -6.5036 -6.5036 -6.5035 -6.5035 -5.7501 -5.7501 -5.7487 -5.7487 -5.7012 -5.7012 -5.6977 -5.6977 -5.6123 -5.6123 -5.6076 -5.6076 -5.5863 -5.5863 -5.5839 -5.5839 -5.3025 -5.3025 -5.3023 -5.3023 -2.9900 -2.9900 -2.9900 -2.9900 -2.5163 -2.5163 -2.5163 -2.5163 -2.1876 -2.1876 -2.1876 -2.1876 -1.3625 -1.3625 -1.3625 -1.3625 -1.3090 -1.3090 -1.3089 -1.3089 -0.5803 -0.5803 -0.5801 -0.5801 -0.4434 -0.4434 -0.4433 -0.4433 -0.1592 -0.1592 -0.1588 -0.1588 0.1149 0.1149 0.1151 0.1151 0.2827 0.2827 0.2828 0.2828 0.4721 0.4721 0.4723 0.4723 1.0681 1.0681 1.0684 1.0684 1.2804 1.2804 1.2806 1.2806 1.5994 1.5994 1.5994 1.5994 2.1893 2.1893 2.1893 2.1893 2.3601 2.3601 2.3601 2.3601 8.9426 8.9426 8.9426 8.9426 9.4643 9.4643 9.4644 9.4644 10.1461 10.1461 10.1464 10.1464 10.3639 10.3639 10.3642 10.3642 10.9165 10.9165 10.9166 10.9166 11.0694 11.0694 11.0697 11.0697 11.4987 11.4995 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13487 PWs) bands (ev): -21.7904 -21.7904 -21.7863 -21.7863 -21.7833 -21.7833 -21.7799 -21.7799 -19.1930 -19.1930 -19.1906 -19.1906 -18.2170 -18.2170 -18.2166 -18.2166 -16.3818 -16.3818 -16.3794 -16.3794 -16.1643 -16.1643 -16.1616 -16.1616 -15.3543 -15.3543 -15.3482 -15.3482 -15.3233 -15.3233 -15.3174 -15.3174 -7.3993 -7.3993 -7.3978 -7.3978 -6.5504 -6.5504 -6.5385 -6.5385 -6.5175 -6.5175 -6.5026 -6.5026 -5.9331 -5.9331 -5.9306 -5.9306 -5.7256 -5.7256 -5.6937 -5.6937 -5.6831 -5.6831 -5.6807 -5.6807 -5.6449 -5.6449 -5.6341 -5.6341 -5.6254 -5.6254 -5.6155 -5.6155 -2.6511 -2.6511 -2.6378 -2.6378 -2.3558 -2.3558 -2.3079 -2.3079 -2.0869 -2.0869 -2.0612 -2.0612 -1.6267 -1.6267 -1.6048 -1.6048 -1.5931 -1.5931 -1.5626 -1.5626 -1.0860 -1.0860 -1.0339 -1.0339 -0.3338 -0.3338 -0.3271 -0.3271 -0.0102 -0.0102 -0.0098 -0.0098 -0.0075 -0.0075 0.0176 0.0176 0.0958 0.0958 0.1406 0.1406 0.6721 0.6721 0.7500 0.7500 0.9064 0.9064 1.0111 1.0111 1.3030 1.3030 1.3584 1.3584 1.6504 1.6504 1.6686 1.6686 2.2939 2.2939 2.3493 2.3493 2.4634 2.4634 2.4915 2.4915 8.4324 8.4324 9.0806 9.0806 9.4974 9.4974 9.6501 9.6501 9.7443 9.7443 10.1029 10.1029 10.4380 10.4380 10.6320 10.6320 11.0360 11.0360 11.0587 11.0587 11.0885 11.0885 11.3735 11.3735 11.5620 11.5620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1156 ( 13500 PWs) bands (ev): -21.7897 -21.7897 -21.7878 -21.7878 -21.7820 -21.7820 -21.7805 -21.7805 -19.1924 -19.1924 -19.1912 -19.1912 -18.2169 -18.2169 -18.2167 -18.2167 -16.3812 -16.3812 -16.3800 -16.3800 -16.1636 -16.1636 -16.1623 -16.1623 -15.3530 -15.3530 -15.3500 -15.3500 -15.3216 -15.3216 -15.3187 -15.3187 -7.3991 -7.3991 -7.3984 -7.3984 -6.5454 -6.5454 -6.5384 -6.5384 -6.5167 -6.5167 -6.5081 -6.5081 -5.9316 -5.9316 -5.9304 -5.9304 -5.7216 -5.7216 -5.7084 -5.7084 -5.6768 -5.6768 -5.6687 -5.6687 -5.6513 -5.6513 -5.6427 -5.6427 -5.6208 -5.6208 -5.6145 -5.6145 -2.6479 -2.6479 -2.6412 -2.6412 -2.3440 -2.3440 -2.3201 -2.3201 -2.0808 -2.0808 -2.0679 -2.0679 -1.6211 -1.6211 -1.6102 -1.6102 -1.5852 -1.5852 -1.5700 -1.5700 -1.0723 -1.0723 -1.0463 -1.0463 -0.3322 -0.3322 -0.3289 -0.3289 -0.0101 -0.0101 -0.0098 -0.0098 0.0068 0.0068 0.0204 0.0204 0.0958 0.0958 0.1201 0.1201 0.6869 0.6869 0.7237 0.7237 0.9406 0.9406 0.9906 0.9906 1.3162 1.3162 1.3438 1.3438 1.6560 1.6560 1.6650 1.6650 2.3050 2.3050 2.3320 2.3320 2.4737 2.4737 2.4870 2.4870 8.5552 8.5552 8.8559 8.8559 9.6047 9.6047 9.6883 9.6883 9.7818 9.7818 9.9745 9.9745 10.4813 10.4813 10.5839 10.5839 11.0997 11.0997 11.1264 11.1264 11.1271 11.1272 11.3098 11.3098 11.5426 11.5426 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1866-0.0000 ( 13507 PWs) bands (ev): -21.7890 -21.7890 -21.7852 -21.7852 -21.7839 -21.7839 -21.7807 -21.7807 -19.1932 -19.1932 -19.1915 -19.1915 -18.2158 -18.2158 -18.2155 -18.2155 -16.3811 -16.3811 -16.3794 -16.3794 -16.1616 -16.1616 -16.1597 -16.1597 -15.3577 -15.3577 -15.3534 -15.3534 -15.3272 -15.3272 -15.3230 -15.3230 -7.3866 -7.3866 -7.3825 -7.3825 -6.5512 -6.5512 -6.5436 -6.5436 -6.5229 -6.5229 -6.5133 -6.5133 -5.9822 -5.9822 -5.9558 -5.9558 -5.7201 -5.7201 -5.7005 -5.7005 -5.6723 -5.6723 -5.6672 -5.6672 -5.6358 -5.6358 -5.6177 -5.6177 -5.5726 -5.5726 -5.5502 -5.5502 -2.6660 -2.6660 -2.6559 -2.6559 -2.3421 -2.3421 -2.3141 -2.3141 -2.1176 -2.1176 -2.0999 -2.0999 -1.6583 -1.6583 -1.6318 -1.6318 -1.5674 -1.5674 -1.5547 -1.5547 -1.0549 -1.0549 -1.0149 -1.0149 -0.2959 -0.2959 -0.2901 -0.2901 -0.1094 -0.1094 -0.0723 -0.0723 0.0481 0.0481 0.0875 0.0875 0.1047 0.1047 0.1530 0.1530 0.6773 0.6773 0.7366 0.7366 0.9491 0.9491 1.0209 1.0209 1.3083 1.3083 1.3502 1.3502 1.5695 1.5695 1.5834 1.5834 2.2820 2.2820 2.3216 2.3216 2.4094 2.4094 2.4280 2.4280 8.7417 8.7417 9.3065 9.3065 9.6424 9.6424 9.7371 9.7371 9.8486 9.8486 10.1025 10.1025 10.6439 10.6439 10.7554 10.7554 10.8102 10.8102 10.8980 10.8980 11.0437 11.0437 11.1858 11.1858 11.3258 11.3258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1866 0.1156 ( 13506 PWs) bands (ev): -21.7884 -21.7884 -21.7868 -21.7868 -21.7825 -21.7825 -21.7812 -21.7812 -19.1928 -19.1928 -19.1920 -19.1920 -18.2158 -18.2158 -18.2156 -18.2156 -16.3807 -16.3807 -16.3798 -16.3798 -16.1611 -16.1611 -16.1601 -16.1601 -15.3567 -15.3567 -15.3546 -15.3546 -15.3260 -15.3260 -15.3240 -15.3240 -7.3868 -7.3868 -7.3827 -7.3827 -6.5491 -6.5491 -6.5403 -6.5403 -6.5249 -6.5249 -6.5158 -6.5158 -5.9818 -5.9818 -5.9553 -5.9553 -5.7157 -5.7157 -5.7038 -5.7038 -5.6755 -5.6755 -5.6691 -5.6691 -5.6333 -5.6333 -5.6223 -5.6223 -5.5694 -5.5694 -5.5489 -5.5489 -2.6639 -2.6639 -2.6581 -2.6581 -2.3350 -2.3350 -2.3209 -2.3209 -2.1139 -2.1139 -2.1046 -2.1046 -1.6516 -1.6516 -1.6384 -1.6384 -1.5644 -1.5644 -1.5576 -1.5576 -1.0441 -1.0441 -1.0241 -1.0241 -0.2945 -0.2945 -0.2915 -0.2915 -0.1024 -0.1024 -0.0844 -0.0844 0.0624 0.0624 0.0830 0.0830 0.1121 0.1121 0.1391 0.1391 0.6899 0.6899 0.7189 0.7189 0.9704 0.9704 1.0058 1.0058 1.3179 1.3179 1.3389 1.3389 1.5733 1.5733 1.5806 1.5806 2.2902 2.2902 2.3096 2.3096 2.4163 2.4163 2.4252 2.4252 8.8499 8.8499 9.1134 9.1134 9.7018 9.7018 9.7473 9.7473 9.9095 9.9095 10.0375 10.0375 10.6313 10.6313 10.6967 10.6967 10.8370 10.8370 10.9106 10.9106 11.1407 11.1407 11.2701 11.2701 11.2864 11.2864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.0000 ( 13512 PWs) bands (ev): -21.7860 -21.7860 -21.7860 -21.7860 -21.7828 -21.7828 -21.7828 -21.7828 -19.1929 -19.1929 -19.1929 -19.1929 -18.2146 -18.2146 -18.2146 -18.2146 -16.3799 -16.3799 -16.3799 -16.3799 -16.1583 -16.1583 -16.1583 -16.1583 -15.3599 -15.3599 -15.3599 -15.3599 -15.3299 -15.3299 -15.3299 -15.3299 -7.3706 -7.3706 -7.3706 -7.3706 -6.5511 -6.5511 -6.5511 -6.5511 -6.5259 -6.5259 -6.5259 -6.5259 -5.9946 -5.9946 -5.9946 -5.9946 -5.7083 -5.7083 -5.7083 -5.7083 -5.6582 -5.6582 -5.6582 -5.6582 -5.6229 -5.6229 -5.6229 -5.6229 -5.5058 -5.5058 -5.5058 -5.5058 -2.6783 -2.6783 -2.6783 -2.6783 -2.3129 -2.3129 -2.3129 -2.3129 -2.1572 -2.1572 -2.1572 -2.1572 -1.6661 -1.6661 -1.6661 -1.6661 -1.5501 -1.5501 -1.5501 -1.5501 -1.0045 -1.0045 -1.0045 -1.0045 -0.2554 -0.2554 -0.2554 -0.2554 -0.1474 -0.1474 -0.1474 -0.1474 0.1078 0.1078 0.1078 0.1078 0.1359 0.1359 0.1359 0.1359 0.7051 0.7051 0.7051 0.7051 1.0085 1.0085 1.0085 1.0085 1.3297 1.3297 1.3297 1.3297 1.4893 1.4893 1.4893 1.4893 2.2824 2.2824 2.2824 2.2824 2.3613 2.3613 2.3613 2.3613 9.3852 9.3852 9.3852 9.3852 9.8106 9.8106 9.8106 9.8106 9.9879 9.9879 9.9879 9.9879 10.5116 10.5116 10.5116 10.5116 10.8437 10.8437 10.8437 10.8437 11.3283 11.3283 11.3286 11.3287 11.3627 11.3627 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3731 0.1156 ( 13498 PWs) bands (ev): -21.7860 -21.7860 -21.7860 -21.7860 -21.7828 -21.7828 -21.7828 -21.7828 -19.1929 -19.1929 -19.1929 -19.1929 -18.2146 -18.2146 -18.2146 -18.2146 -16.3799 -16.3799 -16.3799 -16.3799 -16.1582 -16.1582 -16.1582 -16.1582 -15.3599 -15.3599 -15.3599 -15.3599 -15.3299 -15.3299 -15.3299 -15.3299 -7.3708 -7.3708 -7.3708 -7.3708 -6.5502 -6.5502 -6.5494 -6.5494 -6.5271 -6.5271 -6.5263 -6.5263 -5.9945 -5.9945 -5.9945 -5.9945 -5.7071 -5.7071 -5.7037 -5.7037 -5.6691 -5.6691 -5.6639 -5.6639 -5.6201 -5.6201 -5.6186 -5.6186 -5.5047 -5.5047 -5.5044 -5.5044 -2.6783 -2.6783 -2.6783 -2.6783 -2.3126 -2.3126 -2.3126 -2.3126 -2.1577 -2.1577 -2.1577 -2.1577 -1.6662 -1.6662 -1.6661 -1.6661 -1.5503 -1.5503 -1.5503 -1.5503 -1.0034 -1.0034 -1.0034 -1.0034 -0.2553 -0.2553 -0.2552 -0.2552 -0.1491 -0.1491 -0.1490 -0.1490 0.1003 0.1003 0.1011 0.1011 0.1439 0.1439 0.1447 0.1447 0.7052 0.7052 0.7052 0.7052 1.0087 1.0087 1.0088 1.0088 1.3289 1.3289 1.3290 1.3290 1.4889 1.4889 1.4889 1.4889 2.2828 2.2828 2.2828 2.2828 2.3614 2.3614 2.3615 2.3615 9.4108 9.4108 9.4109 9.4109 9.7337 9.7337 9.7337 9.7337 10.0838 10.0838 10.0839 10.0839 10.4248 10.4248 10.4257 10.4257 10.8218 10.8218 10.8229 10.8229 11.3171 11.3171 11.3189 11.3189 11.5250 11.5284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13506 PWs) bands (ev): -21.7841 -21.7841 -21.7841 -21.7841 -21.7814 -21.7814 -21.7814 -21.7814 -18.7443 -18.7443 -18.7443 -18.7443 -18.7430 -18.7430 -18.7430 -18.7430 -16.2633 -16.2633 -16.2633 -16.2633 -16.2604 -16.2604 -16.2604 -16.2604 -15.3349 -15.3349 -15.3349 -15.3349 -15.3324 -15.3324 -15.3324 -15.3324 -6.7093 -6.7093 -6.7093 -6.7093 -6.7062 -6.7062 -6.7062 -6.7062 -6.4623 -6.4623 -6.4623 -6.4623 -6.4434 -6.4434 -6.4434 -6.4434 -5.7030 -5.7030 -5.7030 -5.7030 -5.7014 -5.7014 -5.7014 -5.7014 -5.6615 -5.6615 -5.6615 -5.6615 -5.6397 -5.6397 -5.6397 -5.6397 -2.1699 -2.1699 -2.1699 -2.1699 -2.1465 -2.1465 -2.1465 -2.1465 -2.0194 -2.0194 -2.0194 -2.0194 -1.9759 -1.9759 -1.9759 -1.9759 -1.5820 -1.5820 -1.5820 -1.5820 -1.5724 -1.5724 -1.5724 -1.5724 -0.1753 -0.1753 -0.1753 -0.1753 -0.1697 -0.1697 -0.1697 -0.1697 -0.0083 -0.0083 -0.0083 -0.0083 0.1044 0.1044 0.1044 0.1044 0.7913 0.7913 0.7913 0.7913 0.9030 0.9030 0.9030 0.9030 1.5004 1.5004 1.5004 1.5004 1.5309 1.5309 1.5309 1.5309 2.4202 2.4202 2.4202 2.4202 2.4419 2.4419 2.4419 2.4419 9.3363 9.3363 9.3363 9.3363 9.4067 9.4067 9.4067 9.4067 9.8072 9.8072 9.8072 9.8072 10.4389 10.4389 10.4389 10.4389 11.2250 11.2251 11.2251 11.2251 11.6366 11.6366 11.6366 11.6366 11.7581 11.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1156 ( 13520 PWs) bands (ev): -21.7841 -21.7841 -21.7841 -21.7841 -21.7814 -21.7814 -21.7814 -21.7814 -18.7440 -18.7440 -18.7440 -18.7440 -18.7433 -18.7433 -18.7433 -18.7433 -16.2632 -16.2632 -16.2632 -16.2632 -16.2604 -16.2604 -16.2604 -16.2604 -15.3349 -15.3349 -15.3349 -15.3349 -15.3324 -15.3324 -15.3324 -15.3324 -6.7090 -6.7090 -6.7090 -6.7090 -6.7073 -6.7073 -6.7073 -6.7073 -6.4598 -6.4598 -6.4598 -6.4598 -6.4448 -6.4448 -6.4448 -6.4448 -5.7050 -5.7050 -5.7050 -5.7050 -5.6943 -5.6943 -5.6943 -5.6943 -5.6655 -5.6655 -5.6655 -5.6655 -5.6411 -5.6411 -5.6411 -5.6411 -2.1697 -2.1697 -2.1697 -2.1697 -2.1468 -2.1468 -2.1468 -2.1468 -2.0139 -2.0139 -2.0139 -2.0139 -1.9815 -1.9815 -1.9815 -1.9815 -1.5803 -1.5803 -1.5803 -1.5803 -1.5738 -1.5738 -1.5738 -1.5738 -0.1754 -0.1754 -0.1754 -0.1754 -0.1696 -0.1696 -0.1696 -0.1696 0.0078 0.0078 0.0078 0.0078 0.0859 0.0859 0.0859 0.0859 0.7973 0.7973 0.7973 0.7973 0.8990 0.8990 0.8990 0.8990 1.5009 1.5009 1.5009 1.5009 1.5306 1.5306 1.5306 1.5306 2.4255 2.4255 2.4255 2.4255 2.4364 2.4364 2.4364 2.4364 9.2887 9.2887 9.2887 9.2887 9.4693 9.4693 9.4693 9.4693 9.9231 9.9231 9.9231 9.9231 10.2440 10.2440 10.2440 10.2440 11.3033 11.3033 11.3034 11.3034 11.6258 11.6319 11.6322 11.6325 11.6376 11.7572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1866 0.0000 ( 13482 PWs) bands (ev): -21.7835 -21.7835 -21.7835 -21.7835 -21.7817 -21.7817 -21.7817 -21.7817 -18.7435 -18.7435 -18.7435 -18.7435 -18.7426 -18.7426 -18.7426 -18.7426 -16.2605 -16.2605 -16.2604 -16.2604 -16.2584 -16.2584 -16.2584 -16.2584 -15.3413 -15.3413 -15.3413 -15.3413 -15.3395 -15.3395 -15.3395 -15.3395 -6.7230 -6.7230 -6.6971 -6.6971 -6.6883 -6.6883 -6.6456 -6.6456 -6.5192 -6.5192 -6.4603 -6.4603 -6.4534 -6.4534 -6.4084 -6.4084 -5.7241 -5.7241 -5.7010 -5.7010 -5.6938 -5.6938 -5.6851 -5.6851 -5.6544 -5.6544 -5.6383 -5.6383 -5.6218 -5.6218 -5.6194 -5.6194 -2.2031 -2.2031 -2.2018 -2.2018 -2.1841 -2.1841 -2.1832 -2.1832 -2.0192 -2.0192 -2.0187 -2.0187 -1.9880 -1.9880 -1.9840 -1.9840 -1.5946 -1.5946 -1.5930 -1.5930 -1.5810 -1.5810 -1.5808 -1.5808 -0.1744 -0.1744 -0.1700 -0.1700 -0.1625 -0.1625 -0.1621 -0.1621 0.0508 0.0508 0.0513 0.0513 0.1181 0.1181 0.1222 0.1222 0.8362 0.8362 0.8409 0.8409 0.9211 0.9211 0.9224 0.9224 1.4463 1.4463 1.4470 1.4470 1.4716 1.4716 1.4718 1.4718 2.3771 2.3771 2.3780 2.3780 2.3940 2.3940 2.3945 2.3945 9.4979 9.4979 9.4986 9.4986 9.5970 9.5970 9.6008 9.6008 9.9547 9.9547 9.9570 9.9570 10.4356 10.4356 10.4418 10.4418 11.1072 11.1072 11.1117 11.1118 11.2823 11.2823 11.2899 11.2899 11.6071 11.6132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1866 0.1156 ( 13476 PWs) bands (ev): -21.7835 -21.7835 -21.7835 -21.7835 -21.7817 -21.7817 -21.7817 -21.7817 -18.7433 -18.7433 -18.7433 -18.7433 -18.7428 -18.7428 -18.7428 -18.7428 -16.2604 -16.2604 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11.1665 11.1665 11.2918 11.2918 11.2934 11.2934 11.5795 11.5834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3731 0.0000 ( 13496 PWs) bands (ev): -21.7824 -21.7824 -21.7824 -21.7824 -21.7824 -21.7824 -21.7824 -21.7824 -18.7424 -18.7424 -18.7424 -18.7424 -18.7424 -18.7424 -18.7424 -18.7424 -16.2570 -16.2570 -16.2570 -16.2570 -16.2570 -16.2570 -16.2570 -16.2570 -15.3472 -15.3472 -15.3472 -15.3472 -15.3472 -15.3472 -15.3472 -15.3472 -6.7060 -6.7060 -6.7060 -6.7060 -6.6400 -6.6400 -6.6400 -6.6400 -6.5083 -6.5083 -6.5083 -6.5083 -6.4196 -6.4196 -6.4196 -6.4196 -5.7131 -5.7131 -5.7131 -5.7131 -5.6822 -5.6822 -5.6822 -5.6822 -5.6219 -5.6219 -5.6219 -5.6219 -5.6143 -5.6143 -5.6143 -5.6143 -2.2236 -2.2236 -2.2236 -2.2236 -2.2232 -2.2232 -2.2232 -2.2232 -2.0195 -2.0195 -2.0195 -2.0195 -2.0175 -2.0175 -2.0175 -2.0175 -1.5900 -1.5900 -1.5900 -1.5900 -1.5889 -1.5889 -1.5889 -1.5889 -0.1595 -0.1595 -0.1595 -0.1595 -0.1559 -0.1559 -0.1559 -0.1559 0.1152 0.1152 0.1152 0.1152 0.1181 0.1181 0.1181 0.1181 0.9190 0.9190 0.9190 0.9190 0.9239 0.9239 0.9239 0.9239 1.3950 1.3950 1.3950 1.3950 1.3964 1.3964 1.3964 1.3964 2.3403 2.3403 2.3403 2.3403 2.3412 2.3412 2.3412 2.3412 9.7280 9.7280 9.7280 9.7280 9.7326 9.7326 9.7326 9.7326 10.3064 10.3064 10.3064 10.3064 10.3118 10.3118 10.3118 10.3118 11.0005 11.0005 11.0005 11.0005 11.0121 11.0121 11.0121 11.0121 11.6818 11.6823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3731 0.1156 ( 13460 PWs) bands (ev): -21.7824 -21.7824 -21.7824 -21.7824 -21.7824 -21.7824 -21.7824 -21.7824 -18.7424 -18.7424 -18.7424 -18.7424 -18.7424 -18.7424 -18.7424 -18.7424 -16.2570 -16.2570 -16.2570 -16.2570 -16.2570 -16.2570 -16.2570 -16.2570 -15.3472 -15.3472 -15.3472 -15.3472 -15.3472 -15.3472 -15.3472 -15.3472 -6.6959 -6.6959 -6.6917 -6.6917 -6.6656 -6.6656 -6.6596 -6.6596 -6.4838 -6.4838 -6.4763 -6.4763 -6.4404 -6.4404 -6.4347 -6.4347 -5.7082 -5.7082 -5.7052 -5.7052 -5.6936 -5.6936 -5.6894 -5.6894 -5.6212 -5.6212 -5.6172 -5.6172 -5.6156 -5.6156 -5.6126 -5.6126 -2.2235 -2.2235 -2.2233 -2.2233 -2.2230 -2.2230 -2.2228 -2.2228 -2.0199 -2.0199 -2.0191 -2.0191 -2.0190 -2.0190 -2.0180 -2.0180 -1.5897 -1.5897 -1.5896 -1.5896 -1.5891 -1.5891 -1.5890 -1.5890 -0.1588 -0.1588 -0.1587 -0.1587 -0.1571 -0.1571 -0.1567 -0.1567 0.1166 0.1166 0.1167 0.1167 0.1180 0.1180 0.1182 0.1182 0.9198 0.9198 0.9199 0.9199 0.9223 0.9223 0.9223 0.9223 1.3946 1.3946 1.3951 1.3951 1.3953 1.3953 1.3958 1.3958 2.3409 2.3409 2.3410 2.3410 2.3413 2.3413 2.3415 2.3415 9.7412 9.7412 9.7418 9.7418 9.7435 9.7435 9.7444 9.7444 10.2622 10.2622 10.2624 10.2624 10.2649 10.2649 10.2652 10.2652 11.0641 11.0641 11.0663 11.0663 11.0706 11.0706 11.0726 11.0726 11.6655 11.6666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.3816 ev ! total energy = -683.02250465 Ry Harris-Foulkes estimate = -683.02250465 Ry estimated scf accuracy < 4.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -392.54710826 Ry hartree contribution = 255.82978499 Ry xc contribution = -188.00075146 Ry ewald contribution = -358.30442991 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 22 iterations Writing output data file RbPO3.save init_run : 7.23s CPU 7.41s WALL ( 1 calls) electrons : 518.64s CPU 522.66s WALL ( 1 calls) Called by init_run: wfcinit : 6.70s CPU 6.79s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 459.28s CPU 462.69s WALL ( 22 calls) sum_band : 55.43s CPU 55.97s WALL ( 22 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 23 calls) v_h : 0.01s CPU 0.02s WALL ( 23 calls) v_xc : 0.17s CPU 0.17s WALL ( 23 calls) newd : 3.58s CPU 3.62s WALL ( 23 calls) mix_rho : 0.17s CPU 0.17s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.76s CPU 0.77s WALL ( 1080 calls) cegterg : 447.93s CPU 451.17s WALL ( 528 calls) Called by sum_band: sum_band:bec : 6.15s CPU 6.15s WALL ( 528 calls) addusdens : 2.30s CPU 2.32s WALL ( 22 calls) Called by *egterg: h_psi : 245.65s CPU 248.47s WALL ( 2396 calls) s_psi : 28.48s CPU 28.58s WALL ( 2396 calls) g_psi : 0.37s CPU 0.36s WALL ( 1844 calls) cdiaghg : 129.72s CPU 130.11s WALL ( 2372 calls) cegterg:over : 19.75s CPU 19.83s WALL ( 1844 calls) cegterg:upda : 13.90s CPU 13.89s WALL ( 1844 calls) cegterg:last : 4.96s CPU 4.97s WALL ( 529 calls) cdiaghg:chol : 5.56s CPU 5.53s WALL ( 2372 calls) cdiaghg:inve : 4.28s CPU 4.39s WALL ( 2372 calls) cdiaghg:para : 9.12s CPU 9.33s WALL ( 4744 calls) Called by h_psi: h_psi:vloc : 196.76s CPU 199.49s WALL ( 2396 calls) h_psi:vnl : 48.41s CPU 48.54s WALL ( 2396 calls) add_vuspsi : 24.54s CPU 24.57s WALL ( 2396 calls) General routines calbec : 32.63s CPU 32.71s WALL ( 2924 calls) fft : 0.46s CPU 0.49s WALL ( 697 calls) ffts : 0.09s CPU 0.08s WALL ( 180 calls) fftw : 225.20s CPU 228.27s WALL ( 1047132 calls) interpolate : 0.20s CPU 0.21s WALL ( 180 calls) Parallel routines fft_scatter : 151.69s CPU 153.71s WALL ( 1048009 calls) PWSCF : 8m59.78s CPU 9m 8.88s WALL This run was terminated on: 8:42:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=