Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:34:34 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 59 16 3223 3223 478 Max 60 60 18 3230 3230 485 Sum 2127 2127 605 116091 116091 17307 bravais-lattice index = 14 lattice parameter (alat) = 6.8843 a.u. unit-cell volume = 1200.0707 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 6.884272 celldm(2)= 1.766127 celldm(3)= 2.082624 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 1.766127 0.000000 ) a(3) = ( 0.000000 0.000000 2.082624 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.566211 -0.000000 ) b(3) = ( 0.000000 0.000000 0.480163 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 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 Cr 14.00 51.99610 Cr( 1.00) Zr 4.00 91.22400 Zr( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 28 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 0.1600545), wk = 0.0277778 k( 3) = ( 0.0000000 0.1415527 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1415527 0.1600545), wk = 0.0277778 k( 5) = ( 0.0000000 -0.2831054 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.2831054 0.1600545), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1600545), wk = 0.0555556 k( 9) = ( 0.1666667 0.1415527 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1415527 0.1600545), wk = 0.0555556 k( 11) = ( 0.1666667 -0.2831054 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.2831054 0.1600545), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1600545), wk = 0.0555556 k( 15) = ( 0.3333333 0.1415527 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1415527 0.1600545), wk = 0.0555556 k( 17) = ( 0.3333333 -0.2831054 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.2831054 0.1600545), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1600545), wk = 0.0277778 k( 21) = ( -0.5000000 0.1415527 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1415527 0.1600545), wk = 0.0277778 k( 23) = ( -0.5000000 -0.2831054 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.2831054 0.1600545), wk = 0.0277778 k( 25) = ( 0.0000000 0.1415527 -0.1600545), wk = 0.0277778 k( 26) = ( -0.1666667 0.1415527 -0.1600545), wk = 0.0555556 k( 27) = ( -0.3333333 0.1415527 -0.1600545), wk = 0.0555556 k( 28) = ( 0.5000000 0.1415527 -0.1600545), 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 = 0.0277778 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 = 0.0555556 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 = 0.0555556 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 = 0.0277778 k( 23) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 k( 25) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0277778 k( 26) = ( -0.1666667 0.2500000 -0.3333333), wk = 0.0555556 k( 27) = ( -0.3333333 0.2500000 -0.3333333), wk = 0.0555556 k( 28) = ( 0.5000000 0.2500000 -0.3333333), wk = 0.0277778 Dense grid: 116091 G-vectors FFT dimensions: ( 40, 72, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 820, 110) NL pseudopotentials 2.10 Mb ( 410, 336) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 3230) G-vector shells 0.01 Mb ( 1641) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.51 Mb ( 820, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.13 Mb ( 336, 2, 110) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 91.98504, renormalised to 92.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 9.7 secs per-process dynamical memory: 77.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 30.1 secs total energy = -771.48697438 Ry Harris-Foulkes estimate = -780.95504193 Ry estimated scf accuracy < 11.27856571 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 58.2 secs total energy = -769.89451550 Ry Harris-Foulkes estimate = -805.07064985 Ry estimated scf accuracy < 129.17706523 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 80.7 secs total energy = -779.08839551 Ry Harris-Foulkes estimate = -779.62226120 Ry estimated scf accuracy < 2.61947093 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-03, avg # of iterations = 3.2 total cpu time spent up to now is 95.7 secs total energy = -779.15811800 Ry Harris-Foulkes estimate = -779.31222302 Ry estimated scf accuracy < 0.57632271 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 5.4 total cpu time spent up to now is 121.8 secs total energy = -779.34076520 Ry Harris-Foulkes estimate = -779.44153371 Ry estimated scf accuracy < 1.37677693 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 135.0 secs total energy = -779.30748324 Ry Harris-Foulkes estimate = -779.40461462 Ry estimated scf accuracy < 0.54549207 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.8 total cpu time spent up to now is 149.4 secs total energy = -779.35883102 Ry Harris-Foulkes estimate = -779.36545750 Ry estimated scf accuracy < 0.03293773 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 7.0 total cpu time spent up to now is 179.8 secs total energy = -779.36672516 Ry Harris-Foulkes estimate = -779.37956449 Ry estimated scf accuracy < 0.08745071 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 2.5 total cpu time spent up to now is 194.0 secs total energy = -779.36957958 Ry Harris-Foulkes estimate = -779.37109329 Ry estimated scf accuracy < 0.00981434 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 4.7 total cpu time spent up to now is 213.4 secs total energy = -779.37149513 Ry Harris-Foulkes estimate = -779.37163221 Ry estimated scf accuracy < 0.00070366 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-07, avg # of iterations = 4.5 total cpu time spent up to now is 232.4 secs total energy = -779.37164428 Ry Harris-Foulkes estimate = -779.37165574 Ry estimated scf accuracy < 0.00007933 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-08, avg # of iterations = 4.1 total cpu time spent up to now is 250.8 secs total energy = -779.37165519 Ry Harris-Foulkes estimate = -779.37166065 Ry estimated scf accuracy < 0.00007189 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 1.0 total cpu time spent up to now is 263.4 secs total energy = -779.37165302 Ry Harris-Foulkes estimate = -779.37165772 Ry estimated scf accuracy < 0.00003636 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-08, avg # of iterations = 3.0 total cpu time spent up to now is 277.6 secs total energy = -779.37165497 Ry Harris-Foulkes estimate = -779.37165555 Ry estimated scf accuracy < 0.00000448 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-09, avg # of iterations = 4.9 total cpu time spent up to now is 298.4 secs total energy = -779.37165707 Ry Harris-Foulkes estimate = -779.37165723 Ry estimated scf accuracy < 0.00000258 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-09, avg # of iterations = 1.0 total cpu time spent up to now is 311.0 secs total energy = -779.37165701 Ry Harris-Foulkes estimate = -779.37165712 Ry estimated scf accuracy < 0.00000146 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-09, avg # of iterations = 1.0 total cpu time spent up to now is 323.6 secs total energy = -779.37165697 Ry Harris-Foulkes estimate = -779.37165703 Ry estimated scf accuracy < 0.00000073 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.93E-10, avg # of iterations = 1.0 total cpu time spent up to now is 336.2 secs total energy = -779.37165697 Ry Harris-Foulkes estimate = -779.37165699 Ry estimated scf accuracy < 0.00000033 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 3.9 total cpu time spent up to now is 353.2 secs total energy = -779.37165702 Ry Harris-Foulkes estimate = -779.37165702 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 5.1 total cpu time spent up to now is 377.2 secs total energy = -779.37165702 Ry Harris-Foulkes estimate = -779.37165704 Ry estimated scf accuracy < 0.00000020 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.5 total cpu time spent up to now is 394.3 secs total energy = -779.37165702 Ry Harris-Foulkes estimate = -779.37165703 Ry estimated scf accuracy < 0.00000005 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 1.2 total cpu time spent up to now is 407.0 secs total energy = -779.37165702 Ry Harris-Foulkes estimate = -779.37165702 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 4.0 total cpu time spent up to now is 422.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14501 PWs) bands (ev): -57.6993 -57.6993 -57.6986 -57.6986 -57.6796 -57.6796 -57.6787 -57.6787 -29.8743 -29.8743 -29.8718 -29.8718 -29.8216 -29.8216 -29.8195 -29.8195 -28.9577 -28.9577 -28.9547 -28.9547 -28.8949 -28.8949 -28.8920 -28.8920 -28.8473 -28.8473 -28.8463 -28.8463 -28.8020 -28.8020 -28.7997 -28.7997 0.4571 0.4571 1.4381 1.4381 1.9640 1.9640 1.9949 1.9949 7.3719 7.3719 7.4060 7.4060 7.7868 7.7868 7.8547 7.8547 8.0021 8.0021 8.1175 8.1175 8.1785 8.1785 8.4243 8.4243 8.5293 8.5293 9.3370 9.3370 9.6786 9.6786 9.6962 9.6962 10.2367 10.2367 10.4619 10.4619 11.3991 11.3991 11.5018 11.5018 11.5933 11.5933 11.7668 11.7668 11.9000 11.9000 12.2330 12.2330 12.2522 12.2522 12.2724 12.2724 12.4324 12.4324 12.6245 12.6245 12.7198 12.7198 12.7867 12.7867 12.9609 12.9609 13.0790 13.0790 13.2787 13.2787 13.6994 13.6994 14.4503 14.4503 14.4989 14.4989 14.5756 14.5756 14.6490 14.6490 14.9087 14.9087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.6581 0.6581 0.0000 0.0000 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 0.1601 ( 14455 PWs) bands (ev): -57.6990 -57.6990 -57.6979 -57.6979 -57.6785 -57.6785 -57.6761 -57.6761 -29.8735 -29.8735 -29.8721 -29.8721 -29.8210 -29.8210 -29.8200 -29.8200 -28.9565 -28.9565 -28.9551 -28.9551 -28.8940 -28.8940 -28.8926 -28.8926 -28.8468 -28.8468 -28.8464 -28.8464 -28.8013 -28.8013 -28.8002 -28.8002 0.7358 0.7358 1.4061 1.4061 1.6358 1.6358 1.9956 1.9956 7.2580 7.2580 7.2918 7.2918 7.7060 7.7060 7.7131 7.7131 7.9934 7.9934 8.0147 8.0147 8.4285 8.4285 8.8140 8.8140 8.8247 8.8247 9.0680 9.0680 9.5096 9.5096 9.5817 9.5817 10.2184 10.2184 11.0592 11.0592 11.0924 11.0924 11.3622 11.3622 11.3809 11.3809 11.5947 11.5947 11.7777 11.7777 11.8229 11.8229 12.1130 12.1130 12.1417 12.1417 12.5891 12.5891 12.6494 12.6494 13.1641 13.1641 13.3166 13.3166 13.3768 13.3768 13.4070 13.4070 13.7949 13.7949 13.9956 13.9956 14.3276 14.3276 14.4959 14.4959 14.6531 14.6531 14.6768 14.6768 14.8055 14.8055 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1416-0.0000 ( 14503 PWs) bands (ev): -57.6999 -57.6999 -57.6991 -57.6991 -57.6793 -57.6793 -57.6783 -57.6783 -29.8738 -29.8738 -29.8722 -29.8722 -29.8213 -29.8213 -29.8198 -29.8198 -28.9572 -28.9572 -28.9551 -28.9551 -28.8945 -28.8945 -28.8923 -28.8923 -28.8473 -28.8473 -28.8463 -28.8463 -28.8018 -28.8018 -28.8003 -28.8003 0.5824 0.5824 1.2637 1.2637 1.9960 1.9960 2.0308 2.0308 7.1436 7.1436 7.1553 7.1553 7.6919 7.6919 7.7396 7.7396 8.0039 8.0039 8.2009 8.2009 8.4339 8.4339 8.6410 8.6410 8.7018 8.7018 9.0955 9.0955 9.7045 9.7045 9.7502 9.7502 9.9959 9.9959 10.3634 10.3634 11.3829 11.3829 11.3918 11.3918 11.7515 11.7515 11.9962 11.9962 12.0858 12.0858 12.1225 12.1225 12.3618 12.3618 12.5495 12.5495 12.5733 12.5733 12.5856 12.5856 12.8235 12.8235 12.8828 12.8828 13.0512 13.0512 13.2296 13.2296 13.3124 13.3124 13.7554 13.7554 14.2338 14.2338 14.4132 14.4132 14.6357 14.6357 14.7639 14.7639 15.0282 15.0282 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9368 0.9368 0.0000 0.0000 0.0000 0.0000 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 0.1416 0.1601 ( 14508 PWs) bands (ev): -57.7005 -57.7005 -57.7000 -57.7000 -57.6789 -57.6789 -57.6777 -57.6777 -29.8734 -29.8734 -29.8725 -29.8725 -29.8211 -29.8211 -29.8203 -29.8203 -28.9565 -28.9565 -28.9555 -28.9555 -28.8941 -28.8941 -28.8930 -28.8930 -28.8470 -28.8470 -28.8465 -28.8465 -28.8016 -28.8016 -28.8008 -28.8008 0.8498 0.8498 1.3913 1.3913 1.6034 1.6034 1.9313 1.9313 7.0986 7.0986 7.1523 7.1523 7.5782 7.5782 7.6392 7.6392 8.0411 8.0411 8.2490 8.2490 8.4426 8.4426 8.6721 8.6721 8.9536 8.9536 9.1862 9.1862 9.3003 9.3003 9.4553 9.4553 10.3707 10.3707 10.9232 10.9232 11.1934 11.1934 11.3754 11.3754 11.4245 11.4245 11.6002 11.6002 11.9205 11.9205 12.0923 12.0923 12.1849 12.1849 12.2532 12.2532 12.6715 12.6715 12.7667 12.7667 12.9162 12.9162 13.2896 13.2896 13.4424 13.4424 13.7108 13.7108 13.8806 13.8806 14.1697 14.1697 14.3101 14.3101 14.3649 14.3649 14.7754 14.7754 14.8245 14.8245 14.9289 14.9289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.2831 0.0000 ( 14482 PWs) bands (ev): -57.6997 -57.6997 -57.6990 -57.6990 -57.6782 -57.6782 -57.6775 -57.6775 -29.8731 -29.8731 -29.8728 -29.8728 -29.8207 -29.8207 -29.8204 -29.8204 -28.9562 -28.9562 -28.9559 -28.9559 -28.8936 -28.8936 -28.8930 -28.8930 -28.8467 -28.8467 -28.8465 -28.8465 -28.8011 -28.8011 -28.8010 -28.8010 0.9032 0.9032 0.9032 0.9032 2.0431 2.0431 2.0431 2.0431 6.9435 6.9435 6.9435 6.9435 7.6957 7.6957 7.6957 7.6957 8.2855 8.2855 8.2855 8.2855 8.4018 8.4018 8.4019 8.4019 8.9486 8.9486 8.9486 8.9486 9.7580 9.7580 9.7580 9.7580 10.1247 10.1247 10.1247 10.1247 11.3498 11.3498 11.3498 11.3498 11.8555 11.8555 11.8556 11.8556 12.2546 12.2546 12.2547 12.2547 12.3268 12.3268 12.3269 12.3269 12.8659 12.8659 12.8661 12.8661 13.1567 13.1567 13.1567 13.1567 13.2214 13.2214 13.2215 13.2215 13.3846 13.3846 13.3846 13.3846 14.5280 14.5280 14.5280 14.5280 14.6280 14.6280 14.6281 14.6281 15.7678 15.7678 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 0.0063 0.0063 0.0063 0.0063 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 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 = 0.0000-0.2831 0.1601 ( 14506 PWs) bands (ev): -57.7002 -57.7002 -57.6995 -57.6995 -57.6790 -57.6790 -57.6783 -57.6783 -29.8731 -29.8731 -29.8728 -29.8728 -29.8208 -29.8208 -29.8205 -29.8205 -28.9563 -28.9563 -28.9559 -28.9559 -28.8937 -28.8937 -28.8932 -28.8932 -28.8469 -28.8469 -28.8467 -28.8467 -28.8012 -28.8012 -28.8011 -28.8011 1.1319 1.1319 1.1320 1.1320 1.7572 1.7572 1.7572 1.7572 7.0147 7.0147 7.0147 7.0147 7.5104 7.5104 7.5104 7.5104 8.2485 8.2485 8.2485 8.2485 8.5135 8.5135 8.5135 8.5135 9.0853 9.0853 9.0853 9.0853 9.3335 9.3335 9.3335 9.3335 10.6683 10.6683 10.6684 10.6684 11.3802 11.3802 11.3803 11.3803 11.4507 11.4507 11.4508 11.4508 12.1390 12.1390 12.1391 12.1391 12.3454 12.3454 12.3455 12.3455 12.8315 12.8315 12.8317 12.8317 12.9154 12.9154 12.9155 12.9155 13.7835 13.7835 13.7836 13.7836 14.1424 14.1424 14.1425 14.1425 14.4814 14.4814 14.4815 14.4815 14.8825 14.8825 14.8826 14.8826 15.5593 15.5594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 14537 PWs) bands (ev): -57.6967 -57.6967 -57.6945 -57.6945 -57.6775 -57.6775 -57.6767 -57.6767 -29.8710 -29.8710 -29.8684 -29.8684 -29.8197 -29.8197 -29.8186 -29.8186 -28.9538 -28.9538 -28.9525 -28.9525 -28.8970 -28.8970 -28.8957 -28.8957 -28.8424 -28.8424 -28.8411 -28.8411 -28.8002 -28.8002 -28.7991 -28.7991 0.6875 0.6875 1.5811 1.5811 1.9361 1.9361 1.9915 1.9915 7.2950 7.2950 7.6078 7.6078 7.8050 7.8050 8.0845 8.0845 8.0931 8.0931 8.1365 8.1365 8.1531 8.1531 8.4235 8.4235 8.6226 8.6226 9.0216 9.0216 9.1443 9.1443 9.8170 9.8170 10.3045 10.3045 11.0389 11.0389 11.2902 11.2902 11.4604 11.4604 11.6341 11.6341 11.6669 11.6669 11.7571 11.7571 12.0324 12.0324 12.0453 12.0453 12.4635 12.4635 12.4929 12.4929 12.6920 12.6920 12.8768 12.8768 12.9292 12.9292 13.0620 13.0620 13.2657 13.2657 13.3497 13.3497 13.7558 13.7558 14.1186 14.1186 14.2018 14.2018 14.5121 14.5121 14.5770 14.5770 14.6326 14.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8704 0.8704 0.0000 0.0000 0.0000 0.0000 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 0.1601 ( 14483 PWs) bands (ev): -57.6947 -57.6947 -57.6936 -57.6936 -57.6762 -57.6762 -57.6751 -57.6751 -29.8702 -29.8702 -29.8688 -29.8688 -29.8194 -29.8194 -29.8186 -29.8186 -28.9533 -28.9533 -28.9524 -28.9524 -28.8966 -28.8966 -28.8956 -28.8956 -28.8420 -28.8420 -28.8411 -28.8411 -28.8003 -28.8003 -28.7985 -28.7985 0.9307 0.9307 1.4972 1.4972 1.7364 1.7364 2.0006 2.0006 7.2288 7.2288 7.3586 7.3586 7.6598 7.6598 7.7677 7.7677 7.9659 7.9659 8.0762 8.0762 8.4528 8.4528 8.5643 8.5643 9.0538 9.0538 9.1270 9.1270 9.2208 9.2208 9.8103 9.8103 10.3664 10.3664 11.0667 11.0667 11.2480 11.2480 11.4467 11.4467 11.4852 11.4852 11.5789 11.5789 11.6812 11.6812 11.8623 11.8623 12.2000 12.2000 12.2075 12.2075 12.3616 12.3616 12.4901 12.4901 13.0843 13.0843 13.2687 13.2687 13.3725 13.3725 13.5270 13.5270 13.8137 13.8137 13.9241 13.9241 14.1477 14.1477 14.3083 14.3083 14.3793 14.3793 14.7546 14.7546 14.8103 14.8103 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 0.5660 0.5660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1416-0.0000 ( 14490 PWs) bands (ev): -57.6950 -57.6950 -57.6938 -57.6938 -57.6763 -57.6763 -57.6754 -57.6754 -29.8708 -29.8708 -29.8682 -29.8682 -29.8200 -29.8200 -29.8180 -29.8180 -28.9540 -28.9540 -28.9519 -28.9519 -28.8972 -28.8972 -28.8950 -28.8950 -28.8421 -28.8421 -28.8409 -28.8409 -28.8000 -28.8000 -28.7990 -28.7990 0.8022 0.8022 1.4209 1.4209 1.9661 1.9661 2.0218 2.0218 7.2647 7.2647 7.4401 7.4401 7.7206 7.7206 7.7959 7.7959 7.8357 7.8357 8.0915 8.0915 8.4811 8.4811 8.6545 8.6545 8.7358 8.7358 9.0942 9.0942 9.3705 9.3705 9.5482 9.5482 10.3705 10.3705 10.9115 10.9115 11.1951 11.1951 11.4029 11.4029 11.5831 11.5831 11.8764 11.8764 11.9533 11.9533 12.0274 12.0274 12.1111 12.1111 12.4863 12.4863 12.6355 12.6355 12.8157 12.8157 12.9255 12.9255 13.0282 13.0282 13.1617 13.1617 13.2627 13.2627 13.3851 13.3851 13.7289 13.7289 14.0131 14.0131 14.1188 14.1188 14.4260 14.4260 14.7649 14.7649 14.9073 14.9073 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 0.9877 0.9877 0.0044 0.0044 0.0000 0.0000 0.0000 0.0000 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 0.1416 0.1601 ( 14499 PWs) bands (ev): -57.6954 -57.6954 -57.6942 -57.6942 -57.6760 -57.6760 -57.6756 -57.6756 -29.8702 -29.8702 -29.8688 -29.8688 -29.8196 -29.8196 -29.8186 -29.8186 -28.9535 -28.9535 -28.9523 -28.9523 -28.8968 -28.8968 -28.8956 -28.8956 -28.8419 -28.8419 -28.8411 -28.8411 -28.8003 -28.8003 -28.7989 -28.7989 1.0335 1.0335 1.4988 1.4988 1.6910 1.6910 1.9485 1.9485 7.1470 7.1470 7.2285 7.2285 7.5257 7.5257 7.5919 7.5919 8.0699 8.0699 8.2681 8.2681 8.5052 8.5052 8.6407 8.6407 8.9251 8.9251 9.1685 9.1685 9.2724 9.2724 9.6423 9.6423 10.5058 10.5058 10.9644 10.9644 11.2118 11.2118 11.2989 11.2989 11.5740 11.5740 11.6765 11.6765 11.8180 11.8180 12.0603 12.0603 12.0934 12.0934 12.2282 12.2282 12.6028 12.6028 12.6678 12.6678 13.0580 13.0580 13.2205 13.2205 13.4954 13.4954 13.7383 13.7383 13.8848 13.8848 13.9176 13.9176 14.1248 14.1248 14.2889 14.2889 14.4499 14.4499 14.6806 14.6806 14.8852 14.8852 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 0.9000 0.9000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2831 0.0000 ( 14476 PWs) bands (ev): -57.6946 -57.6946 -57.6939 -57.6939 -57.6755 -57.6755 -57.6748 -57.6748 -29.8708 -29.8708 -29.8680 -29.8680 -29.8203 -29.8203 -29.8177 -29.8177 -28.9541 -28.9541 -28.9516 -28.9516 -28.8975 -28.8975 -28.8948 -28.8948 -28.8418 -28.8418 -28.8410 -28.8410 -28.7999 -28.7999 -28.7990 -28.7990 1.0932 1.0932 1.0951 1.0951 2.0033 2.0033 2.0347 2.0347 7.2034 7.2034 7.2187 7.2187 7.6862 7.6862 7.7148 7.7148 7.9205 7.9205 7.9293 7.9293 8.7481 8.7481 8.7482 8.7482 8.8244 8.8244 8.8275 8.8275 9.5235 9.5235 9.5440 9.5440 10.6156 10.6156 10.6247 10.6247 11.2678 11.2678 11.2815 11.2815 11.6974 11.6974 11.7194 11.7194 12.0340 12.0340 12.0432 12.0432 12.3912 12.3912 12.3971 12.3971 12.8093 12.8093 12.8136 12.8136 12.9776 12.9776 12.9781 12.9781 13.3663 13.3663 13.3729 13.3729 13.5385 13.5385 13.5555 13.5555 14.0035 14.0035 14.0051 14.0051 14.7293 14.7293 14.7420 14.7420 15.1879 15.1880 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 0.9997 0.9997 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.2831 0.1601 ( 14470 PWs) bands (ev): -57.6943 -57.6943 -57.6936 -57.6936 -57.6756 -57.6756 -57.6749 -57.6749 -29.8701 -29.8701 -29.8687 -29.8687 -29.8196 -29.8196 -29.8183 -29.8183 -28.9535 -28.9535 -28.9521 -28.9521 -28.8967 -28.8967 -28.8953 -28.8953 -28.8416 -28.8416 -28.8413 -28.8413 -28.7997 -28.7997 -28.7992 -28.7992 1.2833 1.2833 1.2864 1.2864 1.7946 1.7946 1.8141 1.8141 7.1167 7.1167 7.1211 7.1211 7.4101 7.4101 7.4231 7.4231 8.2384 8.2384 8.2416 8.2416 8.6944 8.6944 8.6999 8.6999 8.9660 8.9660 8.9712 8.9712 9.3968 9.3968 9.4137 9.4137 10.7621 10.7621 10.7683 10.7683 11.2642 11.2642 11.2734 11.2734 11.6317 11.6317 11.6423 11.6423 12.0056 12.0056 12.0137 12.0137 12.1906 12.1906 12.1941 12.1941 12.8473 12.8473 12.8512 12.8512 13.0252 13.0252 13.0287 13.0287 13.7361 13.7361 13.7396 13.7396 13.9490 13.9490 13.9591 13.9591 14.2512 14.2512 14.2590 14.2590 14.6441 14.6441 14.6510 14.6510 15.3118 15.3120 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 0.9901 0.9901 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14506 PWs) bands (ev): -57.6847 -57.6847 -57.6828 -57.6828 -57.6727 -57.6727 -57.6720 -57.6720 -29.8586 -29.8586 -29.8550 -29.8550 -29.8240 -29.8240 -29.8208 -29.8208 -28.9427 -28.9427 -28.9402 -28.9402 -28.9066 -28.9066 -28.9038 -28.9038 -28.8297 -28.8297 -28.8286 -28.8286 -28.8000 -28.8000 -28.7994 -28.7994 1.2177 1.2177 1.8668 1.8668 1.8693 1.8693 2.0061 2.0061 7.1243 7.1243 7.5170 7.5170 7.5346 7.5346 8.0300 8.0300 8.1375 8.1375 8.2748 8.2748 8.4161 8.4161 8.6739 8.6739 8.9877 8.9877 9.0746 9.0746 9.1933 9.1933 9.6460 9.6460 10.4207 10.4207 11.1272 11.1272 11.1600 11.1600 11.2819 11.2819 11.3272 11.3272 11.6367 11.6367 11.8174 11.8174 11.9579 11.9579 12.3924 12.3924 12.4279 12.4279 12.4419 12.4419 12.5782 12.5782 12.5972 12.5972 12.9051 12.9051 13.2035 13.2035 13.4871 13.4871 13.6315 13.6315 13.6549 13.6549 13.6925 13.6925 13.9421 13.9421 14.3471 14.3471 14.6233 14.6233 14.7780 14.7780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.1601 ( 14518 PWs) bands (ev): -57.6843 -57.6843 -57.6835 -57.6835 -57.6733 -57.6733 -57.6720 -57.6720 -29.8577 -29.8577 -29.8558 -29.8558 -29.8234 -29.8234 -29.8215 -29.8215 -28.9422 -28.9422 -28.9406 -28.9406 -28.9061 -28.9061 -28.9045 -28.9045 -28.8299 -28.8299 -28.8286 -28.8286 -28.8007 -28.8007 -28.7988 -28.7988 1.3672 1.3672 1.6845 1.6845 1.9216 1.9216 2.0003 2.0003 7.2064 7.2064 7.4730 7.4730 7.5990 7.5990 7.8634 7.8634 7.9520 7.9520 8.1660 8.1660 8.3191 8.3191 8.6196 8.6196 8.7756 8.7756 9.0727 9.0727 9.5799 9.5799 9.8815 9.8815 10.5680 10.5680 10.7925 10.7925 11.0905 11.0905 11.1798 11.1798 11.5627 11.5627 11.6460 11.6460 11.9290 11.9290 12.0362 12.0362 12.0832 12.0832 12.1733 12.1733 12.9075 12.9075 12.9378 12.9378 12.9472 12.9472 13.0441 13.0441 13.1308 13.1308 13.4226 13.4226 13.5474 13.5474 13.7361 13.7361 13.9782 13.9782 14.1002 14.1002 14.2448 14.2448 14.7113 14.7113 14.9002 14.9002 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 0.9615 0.9615 0.0409 0.0409 0.0000 0.0000 0.0000 0.0000 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 0.1416-0.0000 ( 14507 PWs) bands (ev): -57.6841 -57.6841 -57.6826 -57.6826 -57.6740 -57.6740 -57.6716 -57.6716 -29.8589 -29.8589 -29.8547 -29.8547 -29.8244 -29.8244 -29.8204 -29.8204 -28.9434 -28.9434 -28.9396 -28.9396 -28.9074 -28.9074 -28.9032 -28.9032 -28.8297 -28.8297 -28.8286 -28.8286 -28.8001 -28.8001 -28.7991 -28.7991 1.3026 1.3026 1.7487 1.7487 1.9005 1.9005 2.0142 2.0142 7.1836 7.1836 7.4498 7.4498 7.6740 7.6740 7.9140 7.9140 8.0774 8.0774 8.1257 8.1257 8.3574 8.3574 8.5183 8.5183 8.8350 8.8350 9.3519 9.3519 9.6326 9.6326 9.6593 9.6593 10.3701 10.3701 10.8360 10.8360 11.0666 11.0666 11.2034 11.2034 11.4354 11.4354 11.5668 11.5668 11.7942 11.7942 12.1131 12.1131 12.4222 12.4222 12.4698 12.4698 12.5069 12.5069 12.5794 12.5794 12.7097 12.7097 12.8309 12.8309 13.2171 13.2171 13.3736 13.3736 13.5186 13.5186 13.6737 13.6737 13.9811 13.9811 14.0645 14.0645 14.4674 14.4674 14.6946 14.6946 14.8779 14.8779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.1416 0.1601 ( 14499 PWs) bands (ev): -57.6838 -57.6838 -57.6827 -57.6827 -57.6731 -57.6731 -57.6719 -57.6719 -29.8578 -29.8578 -29.8557 -29.8557 -29.8234 -29.8234 -29.8213 -29.8213 -28.9424 -28.9424 -28.9404 -28.9404 -28.9064 -28.9064 -28.9042 -28.9042 -28.8296 -28.8296 -28.8286 -28.8286 -28.8003 -28.8003 -28.7988 -28.7988 1.4400 1.4400 1.7107 1.7107 1.8610 1.8610 1.9719 1.9719 7.1697 7.1697 7.4048 7.4048 7.4855 7.4855 7.6869 7.6869 8.0831 8.0831 8.3357 8.3357 8.4363 8.4363 8.6356 8.6356 8.8735 8.8735 9.0312 9.0312 9.5700 9.5700 9.7703 9.7703 10.4508 10.4508 10.7760 10.7760 10.9791 10.9791 11.1316 11.1316 11.5596 11.5596 11.7376 11.7376 11.8475 11.8475 12.0973 12.0973 12.2019 12.2019 12.2631 12.2631 12.7767 12.7767 12.9015 12.9015 12.9574 12.9574 13.0826 13.0826 13.2904 13.2904 13.3738 13.3738 13.6540 13.6540 13.8442 13.8442 14.0019 14.0019 14.1838 14.1838 14.4726 14.4726 14.6014 14.6014 14.8904 14.8904 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 0.9999 0.9999 0.5953 0.5953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2831-0.0000 ( 14514 PWs) bands (ev): -57.6837 -57.6837 -57.6830 -57.6830 -57.6737 -57.6737 -57.6728 -57.6728 -29.8591 -29.8591 -29.8546 -29.8546 -29.8247 -29.8247 -29.8200 -29.8200 -28.9437 -28.9437 -28.9392 -28.9392 -28.9080 -28.9080 -28.9027 -28.9027 -28.8293 -28.8293 -28.8291 -28.8291 -28.8003 -28.8003 -28.7989 -28.7989 1.5089 1.5089 1.5220 1.5220 1.9494 1.9494 1.9920 1.9920 7.3338 7.3338 7.3375 7.3375 7.7919 7.7919 7.8143 7.8143 8.0203 8.0203 8.0527 8.0527 8.2565 8.2565 8.2596 8.2596 9.1991 9.1991 9.2108 9.2108 9.8112 9.8112 9.8531 9.8531 10.5448 10.5448 10.5655 10.5655 10.9177 10.9177 10.9239 10.9239 11.6403 11.6403 11.6594 11.6594 11.9092 11.9092 11.9121 11.9121 12.4751 12.4751 12.4866 12.4866 12.5058 12.5058 12.5199 12.5199 12.7080 12.7080 12.7116 12.7116 13.3309 13.3309 13.3399 13.3399 13.6615 13.6615 13.6671 13.6671 14.1234 14.1234 14.1280 14.1280 14.6420 14.6420 14.6684 14.6684 15.0649 15.0649 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.2831 0.1601 ( 14492 PWs) bands (ev): -57.6835 -57.6835 -57.6828 -57.6828 -57.6727 -57.6727 -57.6720 -57.6720 -29.8579 -29.8579 -29.8556 -29.8556 -29.8235 -29.8235 -29.8212 -29.8212 -28.9425 -28.9425 -28.9402 -28.9402 -28.9066 -28.9066 -28.9040 -28.9040 -28.8292 -28.8292 -28.8290 -28.8290 -28.7999 -28.7999 -28.7992 -28.7992 1.6105 1.6105 1.6132 1.6132 1.8723 1.8723 1.8974 1.8974 7.2562 7.2562 7.2603 7.2603 7.4432 7.4432 7.4536 7.4536 8.3011 8.3011 8.3036 8.3036 8.5953 8.5953 8.6040 8.6040 9.1207 9.1207 9.1285 9.1285 9.4570 9.4570 9.4795 9.4795 10.5722 10.5722 10.5767 10.5767 10.9773 10.9773 10.9817 10.9817 11.6688 11.6688 11.6800 11.6800 12.0150 12.0150 12.0162 12.0162 12.2933 12.2933 12.3043 12.3043 12.7476 12.7476 12.7685 12.7685 12.9598 12.9598 12.9647 12.9647 13.3603 13.3603 13.3734 13.3734 13.8613 13.8613 13.8709 13.8709 14.2241 14.2241 14.2360 14.2360 14.6050 14.6050 14.6076 14.6076 15.0478 15.0479 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14520 PWs) bands (ev): -57.6750 -57.6750 -57.6750 -57.6750 -57.6742 -57.6742 -57.6742 -57.6742 -29.8401 -29.8401 -29.8401 -29.8401 -29.8347 -29.8347 -29.8347 -29.8347 -28.9260 -28.9260 -28.9260 -28.9260 -28.9196 -28.9196 -28.9196 -28.9196 -28.8124 -28.8124 -28.8124 -28.8124 -28.8100 -28.8100 -28.8100 -28.8100 1.6737 1.6737 1.6737 1.6737 2.0196 2.0196 2.0196 2.0196 7.3004 7.3004 7.3004 7.3004 7.3674 7.3674 7.3674 7.3674 8.2791 8.2791 8.2791 8.2791 8.7785 8.7785 8.7785 8.7785 9.2431 9.2431 9.2431 9.2431 9.3867 9.3867 9.3867 9.3867 11.0230 11.0230 11.0230 11.0230 11.1571 11.1571 11.1571 11.1571 11.7638 11.7638 11.7638 11.7638 11.8859 11.8859 11.8859 11.8859 12.2158 12.2158 12.2158 12.2158 12.2523 12.2523 12.2523 12.2523 12.6205 12.6205 12.6205 12.6205 12.8001 12.8001 12.8001 12.8001 13.5558 13.5558 13.5558 13.5558 14.3654 14.3654 14.3654 14.3654 14.5040 14.5040 14.5040 14.5040 14.9281 14.9281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1601 ( 14566 PWs) bands (ev): -57.6771 -57.6771 -57.6771 -57.6771 -57.6748 -57.6748 -57.6748 -57.6748 -29.8394 -29.8394 -29.8387 -29.8387 -29.8364 -29.8364 -29.8357 -29.8357 -28.9255 -28.9255 -28.9245 -28.9245 -28.9215 -28.9215 -28.9203 -28.9203 -28.8131 -28.8131 -28.8128 -28.8128 -28.8101 -28.8101 -28.8099 -28.8099 1.7031 1.7031 1.7036 1.7036 1.9944 1.9944 1.9947 1.9947 7.3497 7.3497 7.3585 7.3585 7.5897 7.5897 7.5937 7.5937 8.0917 8.0917 8.0960 8.0960 8.5362 8.5362 8.5388 8.5388 8.9264 8.9264 8.9318 8.9318 9.7808 9.7808 9.7877 9.7877 10.5635 10.5635 10.5760 10.5760 11.1521 11.1521 11.1638 11.1638 11.8517 11.8517 11.8584 11.8584 12.0588 12.0588 12.0628 12.0628 12.2939 12.2939 12.3148 12.3148 12.5001 12.5001 12.5072 12.5072 12.8114 12.8114 12.8233 12.8233 13.0595 13.0595 13.0595 13.0595 13.6892 13.6892 13.7038 13.7038 13.9532 13.9532 13.9859 13.9859 14.4726 14.4726 14.4821 14.4821 14.8820 14.8820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8894 0.8894 0.8892 0.8892 0.0000 0.0000 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 0.1416 0.0000 ( 14526 PWs) bands (ev): -57.6754 -57.6754 -57.6754 -57.6754 -57.6742 -57.6742 -57.6742 -57.6742 -29.8401 -29.8401 -29.8401 -29.8401 -29.8347 -29.8347 -29.8347 -29.8347 -28.9259 -28.9259 -28.9259 -28.9259 -28.9198 -28.9198 -28.9198 -28.9198 -28.8122 -28.8122 -28.8122 -28.8122 -28.8102 -28.8102 -28.8102 -28.8102 1.7240 1.7240 1.7240 1.7240 1.9699 1.9699 1.9699 1.9699 7.3556 7.3556 7.3556 7.3556 7.4140 7.4140 7.4140 7.4140 8.1977 8.1977 8.1977 8.1977 8.5349 8.5349 8.5349 8.5349 9.4879 9.4879 9.4879 9.4879 9.5856 9.5856 9.5856 9.5856 10.7051 10.7051 10.7051 10.7051 10.9225 10.9225 10.9225 10.9225 11.7661 11.7661 11.7661 11.7661 11.8231 11.8231 11.8231 11.8231 12.1984 12.1984 12.1984 12.1984 12.4636 12.4636 12.4636 12.4636 12.7089 12.7089 12.7089 12.7089 12.8362 12.8362 12.8362 12.8362 13.8035 13.8035 13.8035 13.8035 14.2371 14.2371 14.2371 14.2371 14.6453 14.6453 14.6453 14.6453 14.8597 14.8597 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1416 0.1601 ( 14508 PWs) bands (ev): -57.6750 -57.6750 -57.6750 -57.6750 -57.6739 -57.6739 -57.6739 -57.6739 -29.8390 -29.8390 -29.8384 -29.8384 -29.8363 -29.8363 -29.8356 -29.8356 -28.9250 -28.9250 -28.9240 -28.9240 -28.9215 -28.9215 -28.9205 -28.9205 -28.8126 -28.8126 -28.8121 -28.8121 -28.8101 -28.8101 -28.8096 -28.8096 1.7473 1.7473 1.7478 1.7478 1.9543 1.9543 1.9546 1.9546 7.3074 7.3074 7.3126 7.3126 7.5478 7.5478 7.5507 7.5507 8.2032 8.2032 8.2037 8.2037 8.5919 8.5919 8.5951 8.5951 8.9953 8.9953 8.9982 8.9982 9.7353 9.7353 9.7364 9.7364 10.4403 10.4403 10.4463 10.4463 10.9453 10.9453 10.9540 10.9540 11.8582 11.8582 11.8633 11.8633 12.0365 12.0365 12.0422 12.0422 12.2667 12.2667 12.2675 12.2675 12.5477 12.5477 12.5507 12.5507 12.9556 12.9556 12.9611 12.9611 13.0439 13.0439 13.0533 13.0533 13.8808 13.8808 13.8836 13.8836 14.0132 14.0132 14.0348 14.0348 14.5488 14.5488 14.5521 14.5521 14.7952 14.7952 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 0.9999 0.9999 0.9999 0.9999 0.9622 0.9622 0.9269 0.9269 0.0000 0.0000 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 =-0.5000-0.2831 0.0000 ( 14540 PWs) bands (ev): -57.6756 -57.6756 -57.6756 -57.6756 -57.6749 -57.6749 -57.6749 -57.6749 -29.8401 -29.8401 -29.8401 -29.8401 -29.8348 -29.8348 -29.8348 -29.8348 -28.9258 -28.9258 -28.9258 -28.9258 -28.9200 -28.9200 -28.9200 -28.9200 -28.8117 -28.8117 -28.8117 -28.8117 -28.8109 -28.8109 -28.8109 -28.8109 1.8311 1.8311 1.8311 1.8311 1.8633 1.8633 1.8633 1.8633 7.4422 7.4422 7.4422 7.4422 7.4508 7.4508 7.4508 7.4508 8.2108 8.2108 8.2108 8.2108 8.2300 8.2300 8.2300 8.2300 9.7994 9.7994 9.7994 9.7994 9.8468 9.8468 9.8468 9.8468 10.4715 10.4715 10.4715 10.4715 10.4722 10.4722 10.4722 10.4722 11.7856 11.7856 11.7856 11.7856 11.7985 11.7985 11.7985 11.7985 12.3107 12.3107 12.3107 12.3107 12.3375 12.3375 12.3375 12.3375 12.8631 12.8631 12.8631 12.8631 12.8701 12.8701 12.8701 12.8701 14.0281 14.0281 14.0281 14.0281 14.0469 14.0469 14.0469 14.0469 14.9509 14.9509 14.9528 14.9531 14.9550 14.9550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2831 0.1601 ( 14500 PWs) bands (ev): -57.6747 -57.6747 -57.6747 -57.6747 -57.6740 -57.6740 -57.6740 -57.6740 -29.8390 -29.8390 -29.8383 -29.8383 -29.8363 -29.8363 -29.8357 -29.8357 -28.9247 -28.9247 -28.9236 -28.9236 -28.9219 -28.9219 -28.9208 -28.9208 -28.8122 -28.8122 -28.8119 -28.8119 -28.8102 -28.8102 -28.8099 -28.8099 1.8434 1.8434 1.8464 1.8464 1.8597 1.8597 1.8624 1.8624 7.3803 7.3803 7.3827 7.3827 7.3858 7.3858 7.3864 7.3864 8.4260 8.4260 8.4305 8.4305 8.4350 8.4350 8.4380 8.4380 9.4188 9.4188 9.4239 9.4239 9.4420 9.4420 9.4455 9.4455 10.5176 10.5176 10.5183 10.5183 10.5192 10.5192 10.5199 10.5199 11.9129 11.9129 11.9133 11.9133 11.9208 11.9208 11.9245 11.9245 12.4374 12.4374 12.4452 12.4452 12.4529 12.4529 12.4591 12.4591 13.0380 13.0380 13.0424 13.0424 13.0440 13.0440 13.0656 13.0656 14.0381 14.0381 14.0554 14.0554 14.0639 14.0639 14.0693 14.0693 14.6668 14.6668 14.6675 14.6675 14.6717 14.6717 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 0.9751 0.9751 0.9659 0.9659 0.9617 0.9617 0.8372 0.8372 0.0000 0.0000 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 0.1416-0.1601 ( 14508 PWs) bands (ev): -57.7008 -57.7008 -57.6997 -57.6997 -57.6786 -57.6786 -57.6779 -57.6779 -29.8734 -29.8734 -29.8725 -29.8725 -29.8211 -29.8211 -29.8203 -29.8203 -28.9565 -28.9565 -28.9555 -28.9555 -28.8941 -28.8941 -28.8930 -28.8930 -28.8470 -28.8470 -28.8465 -28.8465 -28.8016 -28.8016 -28.8008 -28.8008 0.8498 0.8498 1.3913 1.3913 1.6034 1.6034 1.9313 1.9313 7.0986 7.0986 7.1523 7.1523 7.5782 7.5782 7.6392 7.6392 8.0411 8.0411 8.2490 8.2490 8.4426 8.4426 8.6721 8.6721 8.9536 8.9536 9.1862 9.1862 9.3003 9.3003 9.4553 9.4553 10.3707 10.3707 10.9232 10.9232 11.1935 11.1935 11.3754 11.3754 11.4244 11.4244 11.6002 11.6002 11.9204 11.9204 12.0923 12.0923 12.1849 12.1849 12.2532 12.2532 12.6714 12.6714 12.7668 12.7668 12.9161 12.9161 13.2897 13.2897 13.4423 13.4423 13.7108 13.7108 13.8806 13.8806 14.1698 14.1698 14.3103 14.3103 14.3648 14.3648 14.7754 14.7754 14.8245 14.8245 14.9289 14.9289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1416-0.1601 ( 14499 PWs) bands (ev): -57.6951 -57.6951 -57.6945 -57.6945 -57.6763 -57.6763 -57.6753 -57.6753 -29.8702 -29.8702 -29.8688 -29.8688 -29.8196 -29.8196 -29.8185 -29.8185 -28.9535 -28.9535 -28.9524 -28.9524 -28.8968 -28.8968 -28.8956 -28.8956 -28.8419 -28.8419 -28.8411 -28.8411 -28.8003 -28.8003 -28.7989 -28.7989 1.0335 1.0335 1.4988 1.4988 1.6910 1.6910 1.9485 1.9485 7.1470 7.1470 7.2285 7.2285 7.5257 7.5257 7.5919 7.5919 8.0699 8.0699 8.2681 8.2681 8.5052 8.5052 8.6407 8.6407 8.9251 8.9251 9.1685 9.1685 9.2724 9.2724 9.6423 9.6423 10.5058 10.5058 10.9644 10.9644 11.2119 11.2119 11.2989 11.2989 11.5740 11.5740 11.6765 11.6765 11.8180 11.8180 12.0603 12.0603 12.0934 12.0934 12.2282 12.2282 12.6028 12.6028 12.6677 12.6677 13.0580 13.0580 13.2205 13.2205 13.4953 13.4953 13.7383 13.7383 13.8849 13.8849 13.9177 13.9177 14.1248 14.1248 14.2889 14.2889 14.4501 14.4501 14.6807 14.6807 14.8851 14.8851 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 0.9001 0.9001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1416-0.1601 ( 14499 PWs) bands (ev): -57.6840 -57.6840 -57.6826 -57.6826 -57.6730 -57.6730 -57.6720 -57.6720 -29.8578 -29.8578 -29.8557 -29.8557 -29.8234 -29.8234 -29.8213 -29.8213 -28.9424 -28.9424 -28.9404 -28.9404 -28.9064 -28.9064 -28.9042 -28.9042 -28.8296 -28.8296 -28.8286 -28.8286 -28.8003 -28.8003 -28.7988 -28.7988 1.4400 1.4400 1.7107 1.7107 1.8610 1.8610 1.9719 1.9719 7.1697 7.1697 7.4048 7.4048 7.4855 7.4855 7.6869 7.6869 8.0832 8.0832 8.3357 8.3357 8.4363 8.4363 8.6356 8.6356 8.8735 8.8735 9.0312 9.0312 9.5700 9.5700 9.7702 9.7702 10.4508 10.4508 10.7760 10.7760 10.9792 10.9792 11.1315 11.1315 11.5596 11.5596 11.7376 11.7376 11.8475 11.8475 12.0972 12.0972 12.2019 12.2019 12.2631 12.2631 12.7767 12.7767 12.9014 12.9014 12.9574 12.9574 13.0826 13.0826 13.2905 13.2905 13.3737 13.3737 13.6540 13.6540 13.8444 13.8444 14.0019 14.0019 14.1838 14.1838 14.4726 14.4726 14.6014 14.6014 14.8903 14.8903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5959 0.5959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1416-0.1601 ( 14508 PWs) bands (ev): -57.6750 -57.6750 -57.6750 -57.6750 -57.6739 -57.6739 -57.6739 -57.6739 -29.8390 -29.8390 -29.8384 -29.8384 -29.8363 -29.8363 -29.8356 -29.8356 -28.9250 -28.9250 -28.9241 -28.9241 -28.9215 -28.9215 -28.9205 -28.9205 -28.8126 -28.8126 -28.8121 -28.8121 -28.8101 -28.8101 -28.8096 -28.8096 1.7473 1.7473 1.7478 1.7478 1.9543 1.9543 1.9546 1.9546 7.3074 7.3074 7.3127 7.3127 7.5478 7.5478 7.5507 7.5507 8.2032 8.2032 8.2037 8.2037 8.5919 8.5919 8.5951 8.5951 8.9953 8.9953 8.9982 8.9982 9.7353 9.7353 9.7364 9.7364 10.4402 10.4402 10.4463 10.4463 10.9453 10.9453 10.9540 10.9540 11.8582 11.8582 11.8632 11.8632 12.0366 12.0366 12.0423 12.0423 12.2667 12.2667 12.2675 12.2675 12.5477 12.5477 12.5508 12.5508 12.9555 12.9555 12.9610 12.9610 13.0439 13.0439 13.0533 13.0533 13.8808 13.8808 13.8836 13.8836 14.0132 14.0132 14.0348 14.0348 14.5488 14.5488 14.5521 14.5521 14.7952 14.7952 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 0.9999 0.9999 0.9999 0.9999 0.9621 0.9621 0.9268 0.9268 0.0000 0.0000 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 13.0879 ev ! total energy = -779.37165702 Ry Harris-Foulkes estimate = -779.37165702 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -458.98535845 Ry hartree contribution = 276.14199745 Ry xc contribution = -125.95300894 Ry ewald contribution = -470.57473621 Ry smearing contrib. (-TS) = -0.00055087 Ry convergence has been achieved in 23 iterations Writing output data file ZrCrP.save init_run : 7.96s CPU 8.40s WALL ( 1 calls) electrons : 409.09s CPU 412.98s WALL ( 1 calls) Called by init_run: wfcinit : 7.58s CPU 7.80s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 360.96s CPU 364.24s WALL ( 23 calls) sum_band : 45.29s CPU 45.70s WALL ( 23 calls) v_of_rho : 0.12s CPU 0.14s WALL ( 24 calls) v_h : 0.01s CPU 0.01s WALL ( 24 calls) v_xc : 0.11s CPU 0.13s WALL ( 24 calls) newd : 2.61s CPU 2.62s WALL ( 24 calls) mix_rho : 0.18s CPU 0.18s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.78s CPU 1.86s WALL ( 1316 calls) cegterg : 336.84s CPU 339.07s WALL ( 644 calls) Called by sum_band: sum_band:bec : 3.24s CPU 3.22s WALL ( 644 calls) addusdens : 1.07s CPU 1.08s WALL ( 23 calls) Called by *egterg: h_psi : 210.32s CPU 211.96s WALL ( 2840 calls) s_psi : 19.92s CPU 19.92s WALL ( 2840 calls) g_psi : 0.61s CPU 0.61s WALL ( 2168 calls) cdiaghg : 57.56s CPU 58.30s WALL ( 2812 calls) cegterg:over : 17.80s CPU 17.76s WALL ( 2168 calls) cegterg:upda : 16.45s CPU 16.50s WALL ( 2168 calls) cegterg:last : 6.41s CPU 6.40s WALL ( 672 calls) cdiaghg:chol : 3.38s CPU 3.55s WALL ( 2812 calls) cdiaghg:inve : 2.84s CPU 2.69s WALL ( 2812 calls) cdiaghg:para : 4.52s CPU 4.72s WALL ( 5624 calls) Called by h_psi: h_psi:vloc : 163.63s CPU 165.16s WALL ( 2840 calls) h_psi:vnl : 45.33s CPU 45.49s WALL ( 2840 calls) add_vuspsi : 23.44s CPU 23.62s WALL ( 2840 calls) General routines calbec : 29.68s CPU 29.73s WALL ( 3484 calls) fft : 0.16s CPU 0.17s WALL ( 452 calls) fftw : 182.46s CPU 184.37s WALL ( 908024 calls) Parallel routines fft_scatter : 62.09s CPU 61.14s WALL ( 908476 calls) PWSCF : 7m 4.40s CPU 7m11.68s WALL This run was terminated on: 17:41:45 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=