Program PWSCF v.5.4.0 starts on 24Mar2017 at 9:47:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 45 12 2995 2995 419 Max 46 46 13 3005 3005 427 Sum 3289 3289 881 215957 215957 30391 bravais-lattice index = 14 lattice parameter (alat) = 9.5100 a.u. unit-cell volume = 1529.6094 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.510046 celldm(2)= 1.110343 celldm(3)= 1.680894 celldm(4)= 0.303368 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 1.110343 0.000000 ) a(3) = ( 0.000000 0.509929 1.601680 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.900623 -0.286733 ) b(3) = ( 0.000000 0.000000 0.624345 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Se 6.00 78.96000 Se( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2081149), wk = 0.0266667 k( 3) = ( 0.0000000 0.1801246 -0.0573466), wk = 0.0266667 k( 4) = ( 0.0000000 0.1801246 0.1507683), wk = 0.0266667 k( 5) = ( 0.0000000 0.1801246 -0.2654614), wk = 0.0266667 k( 6) = ( 0.0000000 0.3602491 -0.1146931), wk = 0.0266667 k( 7) = ( 0.0000000 0.3602491 0.0934218), wk = 0.0266667 k( 8) = ( 0.0000000 0.3602491 -0.3228080), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.2081149), wk = 0.0533333 k( 11) = ( 0.2000000 0.1801246 -0.0573466), wk = 0.0533333 k( 12) = ( 0.2000000 0.1801246 0.1507683), wk = 0.0533333 k( 13) = ( 0.2000000 0.1801246 -0.2654614), wk = 0.0533333 k( 14) = ( 0.2000000 0.3602491 -0.1146931), wk = 0.0533333 k( 15) = ( 0.2000000 0.3602491 0.0934218), wk = 0.0533333 k( 16) = ( 0.2000000 0.3602491 -0.3228080), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.2081149), wk = 0.0533333 k( 19) = ( 0.4000000 0.1801246 -0.0573466), wk = 0.0533333 k( 20) = ( 0.4000000 0.1801246 0.1507683), wk = 0.0533333 k( 21) = ( 0.4000000 0.1801246 -0.2654614), wk = 0.0533333 k( 22) = ( 0.4000000 0.3602491 -0.1146931), wk = 0.0533333 k( 23) = ( 0.4000000 0.3602491 0.0934218), wk = 0.0533333 k( 24) = ( 0.4000000 0.3602491 -0.3228080), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0266667 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0266667 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0266667 k( 9) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0533333 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0533333 k( 15) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 16) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0533333 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0533333 k( 22) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 23) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 24) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0533333 Dense grid: 215957 G-vectors FFT dimensions: ( 64, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 756, 106) NL pseudopotentials 1.34 Mb ( 378, 232) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 3001) G-vector shells 0.02 Mb ( 2954) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.89 Mb ( 756, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.75 Mb ( 232, 2, 106) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 87.98137, renormalised to 88.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 29.7 secs total energy = -427.12920291 Ry Harris-Foulkes estimate = -431.08890751 Ry estimated scf accuracy < 5.30520131 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 3.5 total cpu time spent up to now is 51.8 secs total energy = -428.47989808 Ry Harris-Foulkes estimate = -431.34956373 Ry estimated scf accuracy < 5.95348739 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-03, avg # of iterations = 3.1 total cpu time spent up to now is 67.0 secs total energy = -429.16266555 Ry Harris-Foulkes estimate = -429.28073266 Ry estimated scf accuracy < 0.34755830 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 4.0 total cpu time spent up to now is 89.2 secs total energy = -429.70319950 Ry Harris-Foulkes estimate = -429.74057525 Ry estimated scf accuracy < 0.17715313 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 1.0 total cpu time spent up to now is 104.4 secs total energy = -429.68092181 Ry Harris-Foulkes estimate = -429.70591488 Ry estimated scf accuracy < 0.09739009 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 2.0 total cpu time spent up to now is 120.7 secs total energy = -429.69112985 Ry Harris-Foulkes estimate = -429.69266073 Ry estimated scf accuracy < 0.01828056 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 1.2 total cpu time spent up to now is 133.6 secs total energy = -429.68823857 Ry Harris-Foulkes estimate = -429.69160353 Ry estimated scf accuracy < 0.01332928 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 2.8 total cpu time spent up to now is 147.9 secs total energy = -429.68892804 Ry Harris-Foulkes estimate = -429.68939813 Ry estimated scf accuracy < 0.00361857 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.11E-06, avg # of iterations = 10.4 total cpu time spent up to now is 170.5 secs total energy = -429.68897388 Ry Harris-Foulkes estimate = -429.68945714 Ry estimated scf accuracy < 0.00131583 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 4.0 total cpu time spent up to now is 190.7 secs total energy = -429.68922478 Ry Harris-Foulkes estimate = -429.68925486 Ry estimated scf accuracy < 0.00008995 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 3.7 total cpu time spent up to now is 210.8 secs total energy = -429.68927764 Ry Harris-Foulkes estimate = -429.68928511 Ry estimated scf accuracy < 0.00001511 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 4.0 total cpu time spent up to now is 231.2 secs total energy = -429.68928210 Ry Harris-Foulkes estimate = -429.68928441 Ry estimated scf accuracy < 0.00000642 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-09, avg # of iterations = 1.9 total cpu time spent up to now is 244.8 secs total energy = -429.68928223 Ry Harris-Foulkes estimate = -429.68928276 Ry estimated scf accuracy < 0.00000113 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.8 total cpu time spent up to now is 264.8 secs total energy = -429.68928295 Ry Harris-Foulkes estimate = -429.68928307 Ry estimated scf accuracy < 0.00000037 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 1.3 total cpu time spent up to now is 278.1 secs total energy = -429.68928293 Ry Harris-Foulkes estimate = -429.68928297 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 298.1 secs total energy = -429.68928298 Ry Harris-Foulkes estimate = -429.68928298 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-11, avg # of iterations = 1.7 total cpu time spent up to now is 312.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26965 PWs) bands (ev): -41.4182 -41.4182 -41.4129 -41.4129 -41.1563 -41.1563 -41.1510 -41.1510 -20.3655 -20.3655 -20.3094 -20.3094 -19.3155 -19.3155 -19.1274 -19.1274 -16.8270 -16.8270 -16.7359 -16.7359 -16.6202 -16.6202 -16.5957 -16.5957 -16.5711 -16.5711 -16.5454 -16.5454 -8.9607 -8.9607 -8.9195 -8.9195 -8.1345 -8.1345 -7.9529 -7.9529 -4.6459 -4.6459 -4.5891 -4.5891 -4.4342 -4.4342 -4.3226 -4.3226 -4.2554 -4.2554 -4.1017 -4.1017 -1.4603 -1.4603 -1.3819 -1.3819 -1.3539 -1.3539 -1.1363 -1.1363 -1.1199 -1.1199 -1.0861 -1.0861 -0.9109 -0.9109 -0.8953 -0.8953 -0.5767 -0.5767 -0.5604 -0.5604 -0.3962 -0.3962 -0.3320 -0.3320 -0.2705 -0.2705 -0.0982 -0.0982 0.0552 0.0552 0.3053 0.3053 0.3448 0.3448 0.4605 0.4605 0.5589 0.5589 0.6346 0.6346 5.3146 5.3146 6.4241 6.4241 7.8824 7.8824 8.3552 8.3552 8.8174 8.8174 8.9524 8.9524 9.0195 9.0195 9.5517 9.5518 9.7313 9.7313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2081 ( 27009 PWs) bands (ev): -41.4182 -41.4182 -41.4129 -41.4129 -41.1563 -41.1563 -41.1510 -41.1510 -20.3529 -20.3529 -20.3225 -20.3225 -19.3157 -19.3157 -19.1272 -19.1272 -16.8042 -16.8034 -16.7566 -16.7548 -16.6258 -16.6192 -16.5987 -16.5930 -16.5741 -16.5720 -16.5446 -16.5433 -8.9632 -8.9632 -8.9198 -8.9198 -8.0895 -8.0894 -7.9985 -7.9984 -4.6743 -4.6482 -4.6121 -4.5894 -4.4479 -4.4204 -4.3254 -4.3103 -4.2300 -4.2226 -4.1051 -4.0967 -1.4103 -1.4088 -1.3693 -1.3675 -1.3407 -1.3382 -1.2541 -1.2518 -1.0478 -1.0417 -0.9989 -0.9908 -0.9519 -0.9490 -0.8526 -0.8494 -0.6114 -0.6105 -0.5539 -0.5514 -0.5204 -0.5155 -0.3941 -0.3905 -0.2748 -0.2737 -0.0146 -0.0111 0.0478 0.0484 0.2272 0.2323 0.4015 0.4064 0.4663 0.4719 0.5511 0.5551 0.6036 0.6097 5.6176 5.6184 6.1893 6.1906 7.7760 7.7774 8.3779 8.3824 8.8006 8.8135 8.9583 8.9969 9.0681 9.1183 9.4393 9.4672 9.7687 9.7783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1801-0.0573 ( 27004 PWs) bands (ev): -41.4182 -41.4182 -41.4129 -41.4129 -41.1563 -41.1563 -41.1510 -41.1510 -20.3574 -20.3574 -20.3120 -20.3120 -19.3176 -19.3175 -19.1281 -19.1281 -16.8242 -16.8222 -16.7410 -16.7381 -16.6260 -16.6145 -16.6057 -16.5974 -16.5780 -16.5714 -16.5518 -16.5473 -8.9604 -8.9604 -8.9211 -8.9210 -8.1071 -8.1071 -7.9435 -7.9435 -4.6569 -4.6419 -4.5877 -4.5771 -4.4632 -4.4435 -4.2914 -4.2783 -4.2199 -4.2160 -4.0804 -4.0760 -1.4843 -1.4836 -1.4111 -1.4071 -1.3256 -1.3232 -1.2189 -1.2165 -1.1382 -1.1355 -1.0726 -1.0681 -0.9570 -0.9477 -0.7434 -0.7377 -0.6365 -0.6304 -0.5847 -0.5791 -0.4462 -0.4438 -0.3841 -0.3745 -0.2861 -0.2802 -0.1273 -0.1253 0.0756 0.0783 0.2927 0.2989 0.3591 0.3656 0.4482 0.4556 0.5363 0.5392 0.6053 0.6105 5.5678 5.5681 6.4385 6.4395 7.8599 7.8691 8.2991 8.3313 8.7924 8.8810 8.9448 8.9776 9.0033 9.0481 9.4743 9.4964 9.6544 9.7123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1801 0.1508 ( 27021 PWs) bands (ev): -41.4182 -41.4182 -41.4129 -41.4129 -41.1563 -41.1563 -41.1510 -41.1510 -20.3524 -20.3524 -20.3171 -20.3171 -19.3178 -19.3178 -19.1280 -19.1280 -16.8129 -16.8106 -16.7538 -16.7506 -16.6249 -16.6130 -16.6069 -16.5935 -16.5800 -16.5749 -16.5520 -16.5439 -8.9631 -8.9630 -8.9211 -8.9211 -8.0624 -8.0624 -7.9884 -7.9884 -4.6642 -4.6360 -4.6039 -4.5785 -4.4180 -4.3866 -4.3333 -4.3058 -4.2220 -4.2117 -4.0969 -4.0796 -1.4269 -1.4239 -1.3907 -1.3886 -1.3640 -1.3609 -1.1632 -1.1623 -1.1513 -1.1470 -0.9943 -0.9882 -0.9584 -0.9544 -0.8297 -0.8209 -0.7455 -0.7445 -0.6083 -0.5981 -0.4746 -0.4651 -0.3564 -0.3461 -0.2712 -0.2710 -0.0564 -0.0501 0.1012 0.1033 0.1689 0.1753 0.4246 0.4337 0.4341 0.4430 0.5493 0.5518 0.6022 0.6058 5.7104 5.7108 6.3358 6.3374 7.7888 7.7959 8.3907 8.4097 8.7609 8.8151 8.9606 8.9678 9.0057 9.0980 9.3908 9.4531 9.6599 9.6922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1801-0.2655 ( 26998 PWs) bands (ev): -41.4182 -41.4182 -41.4129 -41.4129 -41.1563 -41.1563 -41.1510 -41.1510 -20.3423 -20.3423 -20.3275 -20.3275 -19.3180 -19.3180 -19.1280 -19.1280 -16.7969 -16.7956 -16.7643 -16.7614 -16.6299 -16.6156 -16.6024 -16.5976 -16.5821 -16.5706 -16.5530 -16.5472 -8.9609 -8.9608 -8.9215 -8.9214 -8.0720 -8.0720 -7.9811 -7.9811 -4.6702 -4.6568 -4.5976 -4.5842 -4.4590 -4.4334 -4.3048 -4.2677 -4.2116 -4.2016 -4.0691 -4.0610 -1.4405 -1.4365 -1.3715 -1.3689 -1.3067 -1.3014 -1.2522 -1.2506 -1.1244 -1.1233 -1.0341 -1.0271 -0.8789 -0.8691 -0.8249 -0.8186 -0.7985 -0.7931 -0.5525 -0.5471 -0.4853 -0.4742 -0.4324 -0.4236 -0.2725 -0.2691 -0.0151 -0.0126 0.0466 0.0499 0.2173 0.2194 0.4200 0.4250 0.4625 0.4739 0.5390 0.5413 0.5669 0.5698 5.9104 5.9115 6.1778 6.1789 7.7971 7.8022 8.2734 8.3056 8.7583 8.7935 8.9502 8.9963 9.1206 9.1825 9.3009 9.3973 9.6705 9.7244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3602-0.1147 ( 27031 PWs) bands (ev): -41.4182 -41.4182 -41.4129 -41.4129 -41.1562 -41.1562 -41.1511 -41.1511 -20.3390 -20.3390 -20.3215 -20.3215 -19.3210 -19.3210 -19.1294 -19.1294 -16.8168 -16.8152 -16.7477 -16.7455 -16.6296 -16.6233 -16.6092 -16.6033 -16.5793 -16.5760 -16.5594 -16.5558 -8.9596 -8.9596 -8.9237 -8.9237 -8.0574 -8.0574 -7.9343 -7.9342 -4.6648 -4.6564 -4.5803 -4.5743 -4.4840 -4.4720 -4.2305 -4.2224 -4.1271 -4.1146 -4.0591 -4.0516 -1.4729 -1.4726 -1.4160 -1.4118 -1.3514 -1.3508 -1.3036 -1.2988 -1.1931 -1.1925 -1.0675 -1.0663 -0.9158 -0.9145 -0.7846 -0.7734 -0.7312 -0.7268 -0.5918 -0.5831 -0.4852 -0.4797 -0.4030 -0.3960 -0.3212 -0.3134 -0.1341 -0.1334 0.1506 0.1536 0.2474 0.2521 0.4049 0.4098 0.4466 0.4548 0.5092 0.5158 0.5396 0.5475 6.0402 6.0407 6.4263 6.4271 7.8349 7.8409 8.2729 8.2894 8.7341 8.8014 8.9136 8.9916 9.1136 9.1280 9.3190 9.3670 9.4978 9.5469 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3602 0.0934 ( 27052 PWs) bands (ev): -41.4182 -41.4182 -41.4129 -41.4129 -41.1562 -41.1562 -41.1511 -41.1511 -20.3435 -20.3435 -20.3168 -20.3168 -19.3214 -19.3214 -19.1293 -19.1293 -16.8124 -16.8091 -16.7587 -16.7536 -16.6234 -16.6192 -16.6088 -16.5991 -16.5818 -16.5785 -16.5614 -16.5547 -8.9604 -8.9604 -8.9236 -8.9235 -8.0261 -8.0260 -7.9677 -7.9675 -4.6570 -4.6436 -4.5913 -4.5702 -4.4173 -4.4070 -4.3133 -4.2918 -4.1264 -4.1221 -4.0578 -4.0528 -1.5013 -1.4993 -1.4159 -1.4142 -1.3512 -1.3495 -1.2078 -1.2050 -1.1282 -1.1265 -1.0600 -1.0583 -0.9549 -0.9526 -0.9229 -0.9188 -0.6511 -0.6390 -0.6230 -0.6177 -0.5288 -0.5157 -0.4175 -0.4097 -0.2513 -0.2493 -0.0908 -0.0860 0.0952 0.1021 0.1576 0.1584 0.4046 0.4054 0.4752 0.4802 0.5337 0.5377 0.5815 0.5855 6.0554 6.0555 6.4351 6.4362 7.8345 7.8412 8.2717 8.2804 8.8133 8.8926 8.9202 8.9775 9.0921 9.1319 9.2515 9.3376 9.4838 9.5707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3602-0.3228 ( 27046 PWs) bands (ev): -41.4182 -41.4182 -41.4129 -41.4129 -41.1562 -41.1562 -41.1511 -41.1511 -20.3348 -20.3348 -20.3256 -20.3256 -19.3216 -19.3216 -19.1292 -19.1292 -16.8028 -16.7998 -16.7652 -16.7596 -16.6300 -16.6139 -16.6078 -16.6045 -16.5836 -16.5754 -16.5611 -16.5568 -8.9591 -8.9591 -8.9238 -8.9238 -8.0317 -8.0317 -7.9634 -7.9633 -4.6635 -4.6539 -4.5879 -4.5719 -4.4424 -4.4309 -4.2979 -4.2674 -4.1251 -4.1114 -4.0525 -4.0339 -1.4911 -1.4877 -1.3863 -1.3824 -1.3185 -1.3164 -1.1906 -1.1893 -1.1635 -1.1579 -1.1385 -1.1374 -0.9782 -0.9719 -0.8907 -0.8856 -0.6772 -0.6664 -0.6028 -0.5926 -0.5343 -0.5276 -0.4235 -0.4155 -0.2586 -0.2573 -0.0484 -0.0455 0.0738 0.0807 0.1731 0.1737 0.4152 0.4159 0.4967 0.5005 0.5271 0.5347 0.5405 0.5447 6.2166 6.2174 6.3090 6.3096 7.8448 7.8512 8.2168 8.2528 8.6989 8.7422 8.9341 9.0108 9.1418 9.1865 9.2148 9.3212 9.6169 9.6912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 26981 PWs) bands (ev): -41.4177 -41.4177 -41.4134 -41.4134 -41.1558 -41.1558 -41.1515 -41.1515 -20.3497 -20.3497 -20.3039 -20.3039 -19.2985 -19.2985 -19.1465 -19.1465 -16.8208 -16.8204 -16.7523 -16.7491 -16.6413 -16.6341 -16.6220 -16.6141 -16.5774 -16.5724 -16.5527 -16.5512 -8.9570 -8.9569 -8.9228 -8.9227 -8.1160 -8.1159 -7.9577 -7.9576 -4.5112 -4.5010 -4.4600 -4.4473 -4.3827 -4.3785 -4.3200 -4.3009 -4.2414 -4.2275 -4.1169 -4.0833 -1.5643 -1.5593 -1.4660 -1.4648 -1.4026 -1.4008 -1.2359 -1.2350 -1.1843 -1.1838 -1.0358 -1.0295 -0.8553 -0.8544 -0.8110 -0.8105 -0.6812 -0.6781 -0.6377 -0.6357 -0.4683 -0.4585 -0.4491 -0.4444 -0.3198 -0.3084 -0.0269 -0.0244 0.0145 0.0173 0.3522 0.3561 0.3719 0.3728 0.4825 0.4853 0.5908 0.5912 0.6500 0.6504 5.6253 5.6256 6.3725 6.3726 7.9648 7.9668 8.3915 8.4057 8.7494 8.8376 8.9140 8.9411 8.9971 9.0472 9.2708 9.2828 9.4705 9.5802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.2081 ( 26997 PWs) bands (ev): -41.4177 -41.4177 -41.4134 -41.4134 -41.1558 -41.1558 -41.1515 -41.1515 -20.3394 -20.3394 -20.3145 -20.3145 -19.2988 -19.2988 -19.1464 -19.1464 -16.8041 -16.8025 -16.7679 -16.7650 -16.6435 -16.6363 -16.6204 -16.6145 -16.5771 -16.5737 -16.5520 -16.5495 -8.9592 -8.9591 -8.9232 -8.9231 -8.0775 -8.0775 -7.9982 -7.9981 -4.5510 -4.5225 -4.4890 -4.4643 -4.3815 -4.3512 -4.2873 -4.2673 -4.2211 -4.2013 -4.1141 -4.0963 -1.4948 -1.4932 -1.4158 -1.4135 -1.3921 -1.3901 -1.3103 -1.3090 -1.1544 -1.1526 -1.0161 -1.0128 -0.9419 -0.9361 -0.8081 -0.8022 -0.7352 -0.7294 -0.5903 -0.5876 -0.5280 -0.5202 -0.4292 -0.4234 -0.3881 -0.3843 -0.0082 -0.0050 0.0975 0.0993 0.2731 0.2766 0.4357 0.4382 0.4944 0.4969 0.5853 0.5888 0.6123 0.6165 5.8566 5.8570 6.2477 6.2481 7.8356 7.8416 8.4081 8.4115 8.7582 8.8107 8.8793 8.9535 9.0591 9.1446 9.2754 9.3424 9.5039 9.5303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1801-0.0573 ( 27007 PWs) bands (ev): -41.4177 -41.4177 -41.4134 -41.4134 -41.1557 -41.1557 -41.1515 -41.1515 -20.3427 -20.3427 -20.3056 -20.3056 -19.3002 -19.3002 -19.1471 -19.1471 -16.8189 -16.8165 -16.7551 -16.7520 -16.6441 -16.6334 -16.6232 -16.6143 -16.5873 -16.5764 -16.5589 -16.5552 -8.9572 -8.9571 -8.9246 -8.9245 -8.0896 -8.0896 -7.9471 -7.9471 -4.5310 -4.5011 -4.4570 -4.4399 -4.4006 -4.3746 -4.2897 -4.2689 -4.2098 -4.1881 -4.0917 -4.0636 -1.5760 -1.5716 -1.4373 -1.4343 -1.3947 -1.3905 -1.2535 -1.2519 -1.1961 -1.1901 -1.0496 -1.0453 -0.9137 -0.9090 -0.8055 -0.8006 -0.6929 -0.6840 -0.6224 -0.6152 -0.5705 -0.5628 -0.4272 -0.4192 -0.3662 -0.3605 -0.0369 -0.0345 0.0597 0.0621 0.3124 0.3198 0.3967 0.4038 0.4760 0.4800 0.5749 0.5786 0.6151 0.6180 5.8326 5.8330 6.4024 6.4038 7.9550 7.9640 8.3409 8.3723 8.7228 8.8228 8.8915 8.9442 8.9618 9.0226 9.2929 9.3350 9.4180 9.4986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1801 0.1508 ( 27004 PWs) bands (ev): -41.4177 -41.4177 -41.4134 -41.4134 -41.1557 -41.1557 -41.1515 -41.1515 -20.3386 -20.3386 -20.3098 -20.3098 -19.3005 -19.3005 -19.1470 -19.1470 -16.8101 -16.8077 -16.7651 -16.7608 -16.6431 -16.6313 -16.6246 -16.6139 -16.5867 -16.5790 -16.5592 -16.5529 -8.9595 -8.9594 -8.9248 -8.9247 -8.0516 -8.0515 -7.9861 -7.9860 -4.5259 -4.5096 -4.4813 -4.4517 -4.3666 -4.3375 -4.2979 -4.2718 -4.2068 -4.1856 -4.0946 -4.0723 -1.5238 -1.5222 -1.4429 -1.4405 -1.4247 -1.4233 -1.2378 -1.2343 -1.1636 -1.1557 -1.0331 -1.0260 -0.9752 -0.9715 -0.8489 -0.8440 -0.7194 -0.7156 -0.6392 -0.6294 -0.5636 -0.5576 -0.4011 -0.3940 -0.3614 -0.3582 -0.0049 -0.0016 0.0886 0.0902 0.2388 0.2444 0.4315 0.4382 0.4699 0.4754 0.5857 0.5873 0.6121 0.6145 5.9388 5.9394 6.3536 6.3549 7.8632 7.8708 8.3696 8.3923 8.7539 8.7989 8.8871 8.9308 8.9962 9.0356 9.2995 9.3797 9.4515 9.4894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.1801-0.2655 ( 27008 PWs) bands (ev): -41.4177 -41.4177 -41.4134 -41.4134 -41.1557 -41.1557 -41.1515 -41.1515 -20.3303 -20.3303 -20.3182 -20.3182 -19.3007 -19.3007 -19.1470 -19.1470 -16.7990 -16.7957 -16.7736 -16.7708 -16.6458 -16.6361 -16.6211 -16.6144 -16.5867 -16.5750 -16.5602 -16.5556 -8.9580 -8.9579 -8.9252 -8.9250 -8.0590 -8.0589 -7.9809 -7.9809 -4.5511 -4.5281 -4.4859 -4.4600 -4.3759 -4.3549 -4.2742 -4.2403 -4.1956 -4.1711 -4.0829 -4.0712 -1.4913 -1.4889 -1.4202 -1.4163 -1.3888 -1.3858 -1.2905 -1.2898 -1.1333 -1.1307 -1.0510 -1.0478 -0.9980 -0.9903 -0.8294 -0.8238 -0.7634 -0.7569 -0.6732 -0.6653 -0.5159 -0.5128 -0.4636 -0.4569 -0.3535 -0.3481 -0.0059 -0.0037 0.1206 0.1229 0.2517 0.2532 0.4367 0.4406 0.4912 0.4954 0.5657 0.5709 0.5845 0.5876 6.0840 6.0844 6.2623 6.2633 7.8766 7.8830 8.3317 8.3603 8.6898 8.7337 8.8846 8.9532 9.0016 9.0701 9.2619 9.3529 9.4435 9.4722 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3602-0.1147 ( 27015 PWs) bands (ev): -41.4177 -41.4177 -41.4134 -41.4134 -41.1557 -41.1557 -41.1516 -41.1516 -20.3270 -20.3270 -20.3127 -20.3127 -19.3031 -19.3031 -19.1481 -19.1480 -16.8138 -16.8100 -16.7601 -16.7583 -16.6477 -16.6380 -16.6243 -16.6145 -16.5963 -16.5836 -16.5682 -16.5653 -8.9570 -8.9569 -8.9276 -8.9275 -8.0424 -8.0423 -7.9354 -7.9354 -4.5446 -4.5260 -4.4572 -4.4443 -4.4027 -4.3932 -4.2396 -4.2322 -4.1085 -4.0912 -4.0577 -4.0396 -1.5228 -1.5187 -1.4246 -1.4196 -1.3863 -1.3831 -1.3310 -1.3291 -1.1918 -1.1910 -1.1151 -1.1124 -0.9704 -0.9657 -0.8477 -0.8388 -0.7934 -0.7867 -0.6796 -0.6676 -0.5244 -0.5206 -0.4353 -0.4304 -0.3879 -0.3855 -0.0578 -0.0558 0.1462 0.1490 0.2860 0.2908 0.4275 0.4327 0.4642 0.4662 0.5207 0.5268 0.5756 0.5779 6.2095 6.2103 6.4326 6.4339 7.9581 7.9652 8.2920 8.3090 8.6815 8.7687 8.8439 8.9298 9.0429 9.0701 9.1860 9.2599 9.3627 9.4108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3602 0.0934 ( 27022 PWs) bands (ev): -41.4177 -41.4177 -41.4134 -41.4134 -41.1557 -41.1557 -41.1516 -41.1516 -20.3307 -20.3307 -20.3089 -20.3089 -19.3035 -19.3035 -19.1480 -19.1480 -16.8095 -16.8060 -16.7682 -16.7630 -16.6450 -16.6300 -16.6246 -16.6165 -16.5946 -16.5860 -16.5707 -16.5653 -8.9582 -8.9581 -8.9277 -8.9276 -8.0150 -8.0149 -7.9639 -7.9638 -4.5258 -4.5111 -4.4743 -4.4520 -4.3629 -4.3421 -4.2760 -4.2688 -4.1194 -4.1108 -4.0502 -4.0336 -1.5665 -1.5637 -1.4505 -1.4451 -1.4206 -1.4172 -1.2500 -1.2471 -1.1723 -1.1712 -1.0578 -1.0548 -0.9885 -0.9859 -0.9457 -0.9412 -0.7332 -0.7261 -0.6408 -0.6363 -0.5754 -0.5730 -0.4494 -0.4445 -0.3482 -0.3442 -0.0086 -0.0044 0.1264 0.1281 0.1814 0.1871 0.4304 0.4334 0.4669 0.4709 0.5748 0.5813 0.5859 0.5913 6.2164 6.2172 6.4427 6.4441 7.9366 7.9454 8.2655 8.2849 8.7593 8.8370 8.8828 8.9107 8.9934 9.0469 9.1261 9.1800 9.4594 9.5084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3602-0.3228 ( 27010 PWs) bands (ev): -41.4177 -41.4177 -41.4134 -41.4134 -41.1557 -41.1557 -41.1516 -41.1516 -20.3236 -20.3236 -20.3160 -20.3160 -19.3036 -19.3036 -19.1480 -19.1480 -16.8026 -16.7989 -16.7735 -16.7684 -16.6471 -16.6336 -16.6231 -16.6155 -16.5959 -16.5825 -16.5706 -16.5674 -8.9572 -8.9571 -8.9280 -8.9279 -8.0192 -8.0191 -7.9611 -7.9611 -4.5398 -4.5272 -4.4708 -4.4533 -4.3728 -4.3524 -4.2656 -4.2523 -4.1074 -4.0887 -4.0563 -4.0340 -1.5093 -1.5048 -1.4528 -1.4521 -1.4052 -1.4015 -1.2509 -1.2485 -1.1859 -1.1820 -1.1290 -1.1263 -1.0224 -1.0182 -0.8562 -0.8483 -0.7659 -0.7626 -0.6884 -0.6790 -0.5637 -0.5611 -0.4689 -0.4608 -0.3296 -0.3256 -0.0040 -0.0016 0.1424 0.1463 0.1985 0.2005 0.4340 0.4372 0.4751 0.4783 0.5409 0.5464 0.5888 0.5899 6.3276 6.3283 6.3715 6.3718 7.9561 7.9658 8.2502 8.2815 8.6684 8.7054 8.8449 8.9420 8.9839 9.0796 9.1298 9.2293 9.4137 9.4992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 26964 PWs) bands (ev): -41.4163 -41.4163 -41.4147 -41.4147 -41.1544 -41.1544 -41.1528 -41.1528 -20.3182 -20.3182 -20.3004 -20.3004 -19.2533 -19.2532 -19.1953 -19.1953 -16.8057 -16.8056 -16.7837 -16.7814 -16.6686 -16.6657 -16.6624 -16.6587 -16.5716 -16.5689 -16.5620 -16.5619 -8.9469 -8.9467 -8.9334 -8.9332 -8.0604 -8.0604 -7.9933 -7.9933 -4.4488 -4.4237 -4.4101 -4.3696 -4.2294 -4.1970 -4.1871 -4.1302 -4.0587 -4.0479 -4.0357 -4.0325 -1.6523 -1.6492 -1.6081 -1.6066 -1.4856 -1.4843 -1.4078 -1.4065 -1.2739 -1.2721 -1.1499 -1.1488 -0.9523 -0.9514 -0.8609 -0.8573 -0.6975 -0.6898 -0.6729 -0.6724 -0.5688 -0.5648 -0.5472 -0.5345 -0.3034 -0.2983 -0.1734 -0.1719 0.2334 0.2354 0.3575 0.3585 0.4666 0.4676 0.5216 0.5228 0.6569 0.6579 0.6676 0.6678 6.1646 6.1651 6.3437 6.3441 8.1455 8.1467 8.3519 8.3632 8.6674 8.7199 8.7618 8.7619 8.8549 8.9168 8.9519 8.9993 9.3813 9.4549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2081 ( 26981 PWs) bands (ev): -41.4163 -41.4163 -41.4147 -41.4147 -41.1544 -41.1544 -41.1528 -41.1528 -20.3140 -20.3140 -20.3044 -20.3044 -19.2536 -19.2536 -19.1954 -19.1954 -16.8033 -16.8020 -16.7914 -16.7896 -16.6673 -16.6636 -16.6582 -16.6556 -16.5711 -16.5696 -16.5619 -16.5609 -8.9482 -8.9480 -8.9340 -8.9338 -8.0458 -8.0458 -8.0122 -8.0122 -4.4442 -4.4303 -4.3992 -4.3898 -4.2212 -4.2088 -4.1799 -4.1452 -4.0430 -4.0325 -4.0252 -4.0178 -1.6145 -1.6127 -1.5737 -1.5733 -1.4660 -1.4631 -1.4067 -1.4051 -1.2893 -1.2875 -1.2301 -1.2262 -0.9158 -0.9120 -0.8669 -0.8645 -0.7546 -0.7475 -0.6596 -0.6469 -0.6063 -0.5981 -0.5620 -0.5556 -0.3169 -0.3156 -0.1332 -0.1299 0.2710 0.2727 0.3358 0.3372 0.4802 0.4814 0.5192 0.5208 0.6501 0.6510 0.6553 0.6559 6.2733 6.2736 6.3669 6.3674 8.0423 8.0541 8.3187 8.3321 8.6577 8.7031 8.7426 8.7871 8.9130 8.9536 9.0283 9.0711 9.3859 9.4271 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1801-0.0573 ( 26988 PWs) bands (ev): -41.4163 -41.4163 -41.4147 -41.4147 -41.1544 -41.1544 -41.1528 -41.1528 -20.3140 -20.3140 -20.2996 -20.2996 -19.2542 -19.2542 -19.1958 -19.1958 -16.8064 -16.8042 -16.7845 -16.7835 -16.6717 -16.6644 -16.6615 -16.6562 -16.5811 -16.5753 -16.5699 -16.5665 -8.9479 -8.9477 -8.9350 -8.9348 -8.0387 -8.0387 -7.9784 -7.9784 -4.4477 -4.4384 -4.3803 -4.3624 -4.2215 -4.2066 -4.1673 -4.1347 -4.0364 -4.0218 -4.0112 -4.0031 -1.6277 -1.6245 -1.5836 -1.5822 -1.4649 -1.4609 -1.4048 -1.4025 -1.2584 -1.2566 -1.1568 -1.1549 -1.0045 -1.0022 -0.9119 -0.9067 -0.7940 -0.7916 -0.7241 -0.7206 -0.5685 -0.5638 -0.5340 -0.5244 -0.2964 -0.2948 -0.1223 -0.1189 0.2204 0.2233 0.3326 0.3362 0.4640 0.4680 0.5069 0.5090 0.6371 0.6403 0.6464 0.6475 6.2821 6.2827 6.4043 6.4059 8.1637 8.1690 8.3490 8.3634 8.6022 8.6759 8.7159 8.7848 8.8596 8.8984 8.9391 8.9909 9.2822 9.3701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1801 0.1508 ( 26993 PWs) bands (ev): -41.4163 -41.4163 -41.4147 -41.4147 -41.1544 -41.1544 -41.1528 -41.1528 -20.3123 -20.3123 -20.3011 -20.3011 -19.2545 -19.2545 -19.1959 -19.1959 -16.8038 -16.8022 -16.7893 -16.7862 -16.6685 -16.6631 -16.6598 -16.6560 -16.5813 -16.5767 -16.5705 -16.5664 -8.9493 -8.9491 -8.9356 -8.9354 -8.0235 -8.0235 -7.9952 -7.9952 -4.4426 -4.4390 -4.3962 -4.3753 -4.2095 -4.2041 -4.1478 -4.1226 -4.0315 -4.0170 -4.0081 -3.9963 -1.6527 -1.6498 -1.6073 -1.6067 -1.4560 -1.4525 -1.3554 -1.3520 -1.2901 -1.2850 -1.2129 -1.2086 -0.9865 -0.9769 -0.9241 -0.9165 -0.7893 -0.7824 -0.6929 -0.6864 -0.5911 -0.5857 -0.4963 -0.4942 -0.3051 -0.3028 -0.1261 -0.1232 0.2473 0.2489 0.3136 0.3167 0.4661 0.4694 0.5093 0.5106 0.6319 0.6348 0.6470 0.6483 6.3323 6.3332 6.4242 6.4260 8.0691 8.0803 8.2888 8.3043 8.6332 8.6439 8.6874 8.7363 8.8805 8.9135 9.0070 9.0253 9.4718 9.4983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1801-0.2655 ( 27003 PWs) bands (ev): -41.4163 -41.4163 -41.4147 -41.4147 -41.1544 -41.1544 -41.1528 -41.1528 -20.3091 -20.3091 -20.3044 -20.3044 -19.2546 -19.2546 -19.1959 -19.1959 -16.8030 -16.7992 -16.7941 -16.7919 -16.6693 -16.6628 -16.6580 -16.6531 -16.5804 -16.5745 -16.5702 -16.5668 -8.9491 -8.9489 -8.9360 -8.9358 -8.0265 -8.0265 -7.9941 -7.9941 -4.4487 -4.4264 -4.3860 -4.3816 -4.2233 -4.2017 -4.1579 -4.1387 -4.0229 -4.0111 -4.0039 -3.9934 -1.5995 -1.5986 -1.5635 -1.5618 -1.4503 -1.4461 -1.3932 -1.3902 -1.2696 -1.2671 -1.2318 -1.2262 -0.9708 -0.9686 -0.8891 -0.8881 -0.8268 -0.8196 -0.7769 -0.7666 -0.5878 -0.5841 -0.5315 -0.5291 -0.2956 -0.2920 -0.1042 -0.1004 0.2633 0.2663 0.3193 0.3201 0.4655 0.4681 0.4981 0.5010 0.6277 0.6314 0.6445 0.6448 6.3849 6.3853 6.4273 6.4286 8.0972 8.1055 8.3236 8.3408 8.5885 8.6601 8.7103 8.7931 8.8633 8.9190 8.9379 8.9856 9.3848 9.4149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3602-0.1147 ( 27000 PWs) bands (ev): -41.4163 -41.4163 -41.4147 -41.4147 -41.1544 -41.1544 -41.1528 -41.1528 -20.3055 -20.3055 -20.3000 -20.3000 -19.2558 -19.2558 -19.1966 -19.1966 -16.8067 -16.8014 -16.7882 -16.7856 -16.6741 -16.6636 -16.6617 -16.6525 -16.5930 -16.5856 -16.5815 -16.5778 -8.9491 -8.9489 -8.9376 -8.9375 -8.0017 -8.0017 -7.9567 -7.9567 -4.4525 -4.4410 -4.3656 -4.3621 -4.2069 -4.1903 -4.1782 -4.1567 -3.9666 -3.9580 -3.9474 -3.9464 -1.5811 -1.5786 -1.5732 -1.5717 -1.4183 -1.4148 -1.3466 -1.3453 -1.2468 -1.2438 -1.1941 -1.1907 -1.1159 -1.1121 -1.0109 -1.0050 -0.8895 -0.8836 -0.8501 -0.8466 -0.5602 -0.5572 -0.5420 -0.5392 -0.2465 -0.2434 -0.0589 -0.0566 0.2142 0.2173 0.3115 0.3150 0.4527 0.4566 0.4639 0.4643 0.6026 0.6071 0.6295 0.6319 6.4754 6.4760 6.5073 6.5087 8.2223 8.2363 8.3256 8.3516 8.5936 8.6600 8.7327 8.7433 8.8641 8.8790 8.9480 8.9792 9.1178 9.1760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3602 0.0934 ( 26992 PWs) bands (ev): -41.4163 -41.4163 -41.4147 -41.4147 -41.1544 -41.1544 -41.1528 -41.1528 -20.3069 -20.3069 -20.2985 -20.2984 -19.2561 -19.2561 -19.1967 -19.1967 -16.8031 -16.8011 -16.7895 -16.7865 -16.6713 -16.6620 -16.6586 -16.6560 -16.5936 -16.5875 -16.5829 -16.5789 -8.9505 -8.9504 -8.9386 -8.9384 -7.9897 -7.9897 -7.9679 -7.9678 -4.4506 -4.4390 -4.3904 -4.3815 -4.1926 -4.1766 -4.1268 -4.1165 -3.9825 -3.9695 -3.9573 -3.9459 -1.6543 -1.6506 -1.6099 -1.6079 -1.4623 -1.4589 -1.3490 -1.3460 -1.2354 -1.2340 -1.2191 -1.2177 -1.0285 -1.0200 -0.9818 -0.9742 -0.8967 -0.8915 -0.8107 -0.8039 -0.5757 -0.5731 -0.5147 -0.5122 -0.2499 -0.2448 -0.0543 -0.0509 0.2166 0.2189 0.2700 0.2735 0.4684 0.4705 0.4851 0.4881 0.5989 0.6018 0.6266 0.6274 6.4855 6.4861 6.5163 6.5180 8.1388 8.1587 8.2469 8.2736 8.5967 8.6376 8.6751 8.6913 8.8998 8.9400 9.0349 9.0652 9.2635 9.2937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.3602-0.3228 ( 26979 PWs) bands (ev): -41.4163 -41.4163 -41.4147 -41.4147 -41.1544 -41.1544 -41.1528 -41.1528 -20.3042 -20.3041 -20.3012 -20.3012 -19.2561 -19.2561 -19.1967 -19.1967 -16.8026 -16.7996 -16.7923 -16.7898 -16.6713 -16.6629 -16.6582 -16.6532 -16.5931 -16.5850 -16.5834 -16.5792 -8.9504 -8.9503 -8.9389 -8.9387 -7.9913 -7.9912 -7.9675 -7.9675 -4.4530 -4.4339 -4.3863 -4.3787 -4.2035 -4.1826 -4.1337 -4.1248 -3.9753 -3.9587 -3.9569 -3.9435 -1.6209 -1.6200 -1.6004 -1.5981 -1.4487 -1.4450 -1.3519 -1.3489 -1.2335 -1.2301 -1.2032 -1.1985 -1.0591 -1.0565 -1.0129 -1.0087 -0.8873 -0.8820 -0.8173 -0.8126 -0.5889 -0.5867 -0.5252 -0.5214 -0.2491 -0.2441 -0.0558 -0.0528 0.2404 0.2428 0.2796 0.2823 0.4505 0.4541 0.4786 0.4801 0.5947 0.5983 0.6320 0.6336 6.5103 6.5118 6.5269 6.5289 8.1665 8.1823 8.2630 8.2885 8.6165 8.6483 8.6882 8.7436 8.8170 8.8712 8.9777 9.0154 9.2737 9.3141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.3992 ev ! total energy = -429.68928297 Ry Harris-Foulkes estimate = -429.68928298 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -240.97003377 Ry hartree contribution = 154.07645292 Ry xc contribution = -106.18454824 Ry ewald contribution = -236.61115388 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Li2H2SeO5.save init_run : 16.15s CPU 9.20s WALL ( 1 calls) electrons : 463.30s CPU 301.66s WALL ( 1 calls) Called by init_run: wfcinit : 14.98s CPU 8.40s WALL ( 1 calls) potinit : 0.36s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 387.65s CPU 262.35s WALL ( 17 calls) sum_band : 73.73s CPU 38.30s WALL ( 17 calls) v_of_rho : 0.39s CPU 0.21s WALL ( 18 calls) v_h : 0.05s CPU 0.03s WALL ( 18 calls) v_xc : 0.34s CPU 0.18s WALL ( 18 calls) newd : 1.04s CPU 0.53s WALL ( 18 calls) mix_rho : 0.34s CPU 0.18s WALL ( 17 calls) Called by c_bands: init_us_2 : 1.62s CPU 0.85s WALL ( 840 calls) cegterg : 377.47s CPU 256.96s WALL ( 408 calls) Called by sum_band: sum_band:bec : 2.32s CPU 1.17s WALL ( 408 calls) addusdens : 0.78s CPU 0.45s WALL ( 17 calls) Called by *egterg: h_psi : 274.14s CPU 169.82s WALL ( 1754 calls) s_psi : 13.23s CPU 8.91s WALL ( 1754 calls) g_psi : 0.44s CPU 0.33s WALL ( 1322 calls) cdiaghg : 52.10s CPU 47.05s WALL ( 1730 calls) cegterg:over : 12.47s CPU 12.27s WALL ( 1322 calls) cegterg:upda : 16.42s CPU 11.92s WALL ( 1322 calls) cegterg:last : 3.66s CPU 3.68s WALL ( 408 calls) cdiaghg:chol : 2.09s CPU 1.94s WALL ( 1730 calls) cdiaghg:inve : 1.33s CPU 1.31s WALL ( 1730 calls) cdiaghg:para : 3.40s CPU 3.06s WALL ( 3460 calls) Called by h_psi: h_psi:vloc : 242.22s CPU 148.65s WALL ( 1754 calls) h_psi:vnl : 30.63s CPU 20.43s WALL ( 1754 calls) add_vuspsi : 14.15s CPU 9.31s WALL ( 1754 calls) General routines calbec : 25.85s CPU 15.90s WALL ( 2162 calls) fft : 0.86s CPU 0.47s WALL ( 338 calls) fftw : 284.75s CPU 169.66s WALL ( 541188 calls) Parallel routines fft_scatter : 185.44s CPU 116.75s WALL ( 541526 calls) PWSCF : 8m13.20s CPU 5m28.41s WALL This run was terminated on: 9:52:41 24Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=