Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:34 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 68 68 19 3300 3300 487 Max 69 69 20 3307 3307 492 Sum 2475 2475 691 118965 118965 17609 bravais-lattice index = 14 lattice parameter (alat) = 9.1073 a.u. unit-cell volume = 842.4839 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 9.107308 celldm(2)= 1.000000 celldm(3)= 1.222149 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.408915 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.408915 0.912573 0.000000 ) a(3) = ( 0.000000 0.000000 1.222149 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.448090 -0.000000 ) b(2) = ( 0.000000 1.095803 -0.000000 ) b(3) = ( 0.000000 0.000000 0.818231 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6110744 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6110744 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2045577), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4091155), wk = 0.0100000 k( 4) = ( 0.0000000 0.2191606 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2191606 0.2045577), wk = 0.0400000 k( 6) = ( 0.0000000 0.2191606 -0.4091155), wk = 0.0200000 k( 7) = ( 0.0000000 0.4383213 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4383213 0.2045577), wk = 0.0400000 k( 9) = ( 0.0000000 0.4383213 -0.4091155), wk = 0.0200000 k( 10) = ( 0.2000000 0.0896180 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0896180 0.2045577), wk = 0.0400000 k( 12) = ( 0.2000000 0.0896180 -0.4091155), wk = 0.0200000 k( 13) = ( 0.2000000 0.3087786 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.3087786 0.2045577), wk = 0.0400000 k( 15) = ( 0.2000000 0.3087786 -0.4091155), wk = 0.0200000 k( 16) = ( 0.2000000 0.5279393 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.5279393 0.2045577), wk = 0.0400000 k( 18) = ( 0.2000000 0.5279393 -0.4091155), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3487033 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3487033 0.2045577), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3487033 -0.4091155), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1295426 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1295426 0.2045577), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1295426 -0.4091155), wk = 0.0200000 k( 25) = ( 0.4000000 0.1792360 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.1792360 0.2045577), wk = 0.0400000 k( 27) = ( 0.4000000 0.1792360 -0.4091155), wk = 0.0200000 k( 28) = ( 0.4000000 0.3983966 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.3983966 0.2045577), wk = 0.0400000 k( 30) = ( 0.4000000 0.3983966 -0.4091155), wk = 0.0200000 k( 31) = ( 0.4000000 0.6175573 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.6175573 0.2045577), wk = 0.0400000 k( 33) = ( 0.4000000 0.6175573 -0.4091155), wk = 0.0200000 k( 34) = ( 0.4000000 -0.2590853 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.2590853 0.2045577), wk = 0.0400000 k( 36) = ( 0.4000000 -0.2590853 -0.4091155), wk = 0.0200000 k( 37) = ( 0.4000000 -0.0399247 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.0399247 0.2045577), wk = 0.0400000 k( 39) = ( 0.4000000 -0.0399247 -0.4091155), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 118965 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 844, 86) NL pseudopotentials 1.52 Mb ( 422, 236) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.03 Mb ( 3307) G-vector shells 0.01 Mb ( 1638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.43 Mb ( 844, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.62 Mb ( 236, 2, 86) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.98149, renormalised to 72.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 84.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 28.4 secs total energy = -359.91378120 Ry Harris-Foulkes estimate = -362.05645038 Ry estimated scf accuracy < 2.93554779 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 4.1 total cpu time spent up to now is 50.6 secs total energy = -360.59602039 Ry Harris-Foulkes estimate = -362.10100141 Ry estimated scf accuracy < 3.07565097 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 2.7 total cpu time spent up to now is 63.4 secs total energy = -360.88858265 Ry Harris-Foulkes estimate = -360.97867569 Ry estimated scf accuracy < 0.20414155 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 4.4 total cpu time spent up to now is 87.2 secs total energy = -361.22886254 Ry Harris-Foulkes estimate = -361.31481335 Ry estimated scf accuracy < 0.24279662 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-04, avg # of iterations = 1.0 total cpu time spent up to now is 98.6 secs total energy = -361.21644421 Ry Harris-Foulkes estimate = -361.23998112 Ry estimated scf accuracy < 0.06950244 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 3.0 total cpu time spent up to now is 116.3 secs total energy = -361.24359817 Ry Harris-Foulkes estimate = -361.24399250 Ry estimated scf accuracy < 0.00058608 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 5.9 total cpu time spent up to now is 142.7 secs total energy = -361.24410403 Ry Harris-Foulkes estimate = -361.24414854 Ry estimated scf accuracy < 0.00049703 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 1.0 total cpu time spent up to now is 154.2 secs total energy = -361.24396566 Ry Harris-Foulkes estimate = -361.24410832 Ry estimated scf accuracy < 0.00036678 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-07, avg # of iterations = 1.9 total cpu time spent up to now is 166.2 secs total energy = -361.24398027 Ry Harris-Foulkes estimate = -361.24399503 Ry estimated scf accuracy < 0.00005849 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-08, avg # of iterations = 3.9 total cpu time spent up to now is 186.1 secs total energy = -361.24401636 Ry Harris-Foulkes estimate = -361.24401575 Ry estimated scf accuracy < 0.00000074 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 208.6 secs total energy = -361.24401464 Ry Harris-Foulkes estimate = -361.24401764 Ry estimated scf accuracy < 0.00000700 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 229.8 secs total energy = -361.24401576 Ry Harris-Foulkes estimate = -361.24401570 Ry estimated scf accuracy < 0.00000025 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 1.1 total cpu time spent up to now is 241.8 secs total energy = -361.24401577 Ry Harris-Foulkes estimate = -361.24401577 Ry estimated scf accuracy < 0.00000042 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 1.2 total cpu time spent up to now is 253.4 secs total energy = -361.24401574 Ry Harris-Foulkes estimate = -361.24401579 Ry estimated scf accuracy < 0.00000048 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 264.8 secs total energy = -361.24401568 Ry Harris-Foulkes estimate = -361.24401575 Ry estimated scf accuracy < 0.00000038 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-10, avg # of iterations = 1.0 total cpu time spent up to now is 276.3 secs total energy = -361.24401564 Ry Harris-Foulkes estimate = -361.24401568 Ry estimated scf accuracy < 0.00000022 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-10, avg # of iterations = 1.0 total cpu time spent up to now is 287.7 secs total energy = -361.24401563 Ry Harris-Foulkes estimate = -361.24401565 Ry estimated scf accuracy < 0.00000011 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 1.4 total cpu time spent up to now is 299.4 secs total energy = -361.24401560 Ry Harris-Foulkes estimate = -361.24401563 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-11, avg # of iterations = 3.3 total cpu time spent up to now is 318.9 secs total energy = -361.24401563 Ry Harris-Foulkes estimate = -361.24401564 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 1.0 total cpu time spent up to now is 330.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14861 PWs) bands (ev): -38.0460 -38.0460 -38.0444 -38.0444 -37.7481 -37.7481 -37.7363 -37.7363 -18.5232 -18.5232 -18.1980 -18.1980 -14.5067 -14.5067 -14.0744 -14.0744 -13.9899 -13.9899 -13.9865 -13.9865 -13.9134 -13.9134 -13.7597 -13.7597 -4.5431 -4.5431 -3.8131 -3.8131 -2.1553 -2.1553 -1.8713 -1.8713 -1.5422 -1.5422 -1.4461 -1.4461 -1.2785 -1.2785 -1.1905 -1.1905 0.7162 0.7162 0.9566 0.9566 1.2325 1.2325 1.4066 1.4066 1.8690 1.8690 2.0588 2.0588 2.3770 2.3770 2.4074 2.4074 2.9983 2.9983 3.2698 3.2698 3.6569 3.6569 3.7150 3.7150 4.3120 4.3120 4.3381 4.3381 4.4722 4.4722 4.5975 4.5975 11.5234 11.5234 12.8965 12.8965 13.1947 13.1947 13.3515 13.3515 13.5183 13.5183 14.1435 14.1435 14.4159 14.4619 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 0.0000 0.0000 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 0.2046 ( 14870 PWs) bands (ev): -38.0458 -38.0458 -38.0446 -38.0446 -37.7464 -37.7464 -37.7380 -37.7380 -18.4835 -18.4835 -18.2550 -18.2550 -14.4199 -14.4199 -14.1132 -14.1132 -13.9958 -13.9958 -13.9948 -13.9948 -13.8913 -13.8913 -13.7826 -13.7826 -4.4624 -4.4624 -3.9494 -3.9494 -2.1918 -2.1918 -1.9034 -1.9034 -1.8015 -1.8015 -1.3302 -1.3302 -1.2774 -1.2774 -1.2380 -1.2380 0.8595 0.8595 1.2890 1.2890 1.3649 1.3649 1.4297 1.4297 1.8345 1.8345 2.2223 2.2223 2.2700 2.2700 2.4140 2.4140 2.8307 2.8307 3.1596 3.1596 3.6748 3.6748 3.7177 3.7177 4.1794 4.1794 4.3999 4.3999 4.4421 4.4421 4.5729 4.5729 11.8675 11.8675 12.9586 12.9586 13.1351 13.1351 13.3513 13.3513 13.5328 13.5328 14.1254 14.1254 14.3208 14.3208 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 0.0000 0.0000 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 0.0000-0.4091 ( 14848 PWs) bands (ev): -38.0452 -38.0452 -38.0452 -38.0452 -37.7422 -37.7422 -37.7422 -37.7422 -18.3778 -18.3778 -18.3778 -18.3778 -14.2426 -14.2426 -14.2426 -14.2426 -14.0025 -14.0025 -14.0025 -14.0025 -13.8373 -13.8373 -13.8373 -13.8373 -4.2338 -4.2338 -4.2338 -4.2338 -2.1605 -2.1605 -2.1605 -2.1605 -1.5985 -1.5985 -1.5985 -1.5985 -1.2382 -1.2382 -1.2382 -1.2382 1.2400 1.2400 1.2400 1.2400 1.6279 1.6279 1.6279 1.6279 1.9188 1.9188 1.9188 1.9188 2.4750 2.4750 2.4750 2.4750 2.7191 2.7191 2.7191 2.7191 3.7352 3.7352 3.7352 3.7352 4.2370 4.2370 4.2370 4.2370 4.5156 4.5156 4.5156 4.5156 12.6474 12.6474 12.6474 12.6474 13.1124 13.1124 13.1124 13.1124 13.9111 13.9111 13.9111 13.9111 14.2024 14.2024 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 0.0000 0.0000 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 0.2192-0.0000 ( 14861 PWs) bands (ev): -38.0458 -38.0458 -38.0445 -38.0445 -37.7482 -37.7482 -37.7363 -37.7363 -18.4878 -18.4878 -18.2099 -18.2099 -14.4668 -14.4668 -14.1162 -14.1162 -14.0478 -14.0478 -14.0096 -14.0096 -13.9050 -13.9050 -13.7828 -13.7828 -4.3814 -4.3814 -3.7496 -3.7496 -2.0196 -2.0196 -1.7199 -1.7199 -1.5980 -1.5980 -1.5614 -1.5614 -1.3344 -1.3344 -1.0579 -1.0579 0.7785 0.7785 0.9303 0.9303 1.2607 1.2607 1.5724 1.5724 1.8135 1.8135 2.0504 2.0504 2.2557 2.2557 2.4187 2.4187 2.7938 2.7938 3.0939 3.0939 3.7023 3.7023 3.7731 3.7731 4.1089 4.1089 4.1830 4.1830 4.4331 4.4331 4.4656 4.4656 11.8826 11.8826 12.9542 12.9542 13.1647 13.1647 13.3877 13.3877 13.6936 13.6936 14.0169 14.0169 14.0536 14.0536 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 0.0000 0.0000 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 0.2192 0.2046 ( 14877 PWs) bands (ev): -38.0456 -38.0456 -38.0447 -38.0447 -37.7464 -37.7464 -37.7380 -37.7380 -18.4539 -18.4539 -18.2584 -18.2584 -14.3987 -14.3987 -14.1594 -14.1594 -14.0299 -14.0299 -14.0096 -14.0096 -13.8954 -13.8954 -13.8051 -13.8051 -4.3146 -4.3146 -3.8707 -3.8707 -2.0592 -2.0592 -1.8278 -1.8278 -1.7044 -1.7044 -1.5040 -1.5040 -1.3259 -1.3259 -1.0721 -1.0721 0.9198 0.9198 1.1690 1.1690 1.3023 1.3023 1.6040 1.6040 1.7140 1.7140 2.1753 2.1753 2.2902 2.2902 2.3050 2.3050 2.7946 2.7946 3.0140 3.0140 3.7278 3.7278 3.7813 3.7813 4.0608 4.0608 4.2479 4.2479 4.3393 4.3393 4.4361 4.4361 12.1738 12.1738 13.0674 13.0674 13.2307 13.2307 13.3671 13.3671 13.6319 13.6319 14.0104 14.0104 14.1835 14.1835 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 0.0000 0.0000 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 0.2192-0.4091 ( 14896 PWs) bands (ev): -38.0451 -38.0451 -38.0451 -38.0451 -37.7422 -37.7422 -37.7422 -37.7422 -18.3634 -18.3634 -18.3634 -18.3634 -14.2632 -14.2632 -14.2630 -14.2630 -14.0149 -14.0149 -14.0137 -14.0137 -13.8571 -13.8571 -13.8560 -13.8560 -4.1200 -4.1200 -4.1200 -4.1200 -2.0382 -2.0382 -2.0331 -2.0331 -1.6178 -1.6178 -1.6154 -1.6154 -1.1964 -1.1964 -1.1884 -1.1884 1.2338 1.2338 1.2364 1.2364 1.5122 1.5122 1.5133 1.5133 1.8080 1.8080 1.8099 1.8099 2.4582 2.4582 2.4709 2.4709 2.7434 2.7434 2.7535 2.7535 3.7887 3.7887 3.7929 3.7929 4.1503 4.1503 4.1530 4.1530 4.3504 4.3504 4.3523 4.3523 12.7931 12.7931 12.7972 12.7972 13.3454 13.3454 13.3654 13.3654 13.8197 13.8197 13.8346 13.8346 14.2337 14.2349 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 0.0000 0.0000 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 0.4383-0.0000 ( 14872 PWs) bands (ev): -38.0453 -38.0453 -38.0448 -38.0448 -37.7482 -37.7482 -37.7363 -37.7363 -18.4134 -18.4134 -18.2460 -18.2460 -14.3627 -14.3627 -14.2236 -14.2236 -14.1364 -14.1364 -14.0364 -14.0364 -13.8857 -13.8857 -13.8405 -13.8405 -4.0802 -4.0802 -3.6830 -3.6830 -1.7177 -1.7177 -1.6764 -1.6764 -1.6461 -1.6461 -1.4239 -1.4239 -1.4062 -1.4062 -1.0512 -1.0512 0.8618 0.8618 1.1078 1.1078 1.4017 1.4017 1.4460 1.4460 1.6613 1.6613 1.8717 1.8717 2.2979 2.2979 2.3083 2.3083 2.4401 2.4401 3.0006 3.0006 3.7561 3.7561 3.7584 3.7584 3.8305 3.8305 4.1154 4.1154 4.2010 4.2010 4.3903 4.3903 12.1709 12.1709 12.7700 12.7700 13.2068 13.2068 13.5573 13.5573 13.6649 13.6649 13.7776 13.7776 14.7121 14.7121 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 0.0000 0.0000 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 0.4383 0.2046 ( 14884 PWs) bands (ev): -38.0452 -38.0452 -38.0449 -38.0449 -37.7465 -37.7465 -37.7380 -37.7380 -18.3936 -18.3936 -18.2756 -18.2756 -14.3454 -14.3454 -14.2555 -14.2555 -14.0862 -14.0862 -14.0304 -14.0304 -13.8902 -13.8902 -13.8515 -13.8515 -4.0515 -4.0515 -3.7718 -3.7718 -1.7774 -1.7774 -1.7124 -1.7124 -1.6097 -1.6097 -1.4882 -1.4882 -1.3415 -1.3415 -1.0871 -1.0871 0.9037 0.9037 1.0780 1.0780 1.3553 1.3553 1.5677 1.5677 1.7568 1.7568 1.9009 1.9009 1.9839 1.9839 2.4117 2.4117 2.7246 2.7246 2.9112 2.9112 3.7785 3.7785 3.7919 3.7919 3.8433 3.8433 4.1140 4.1140 4.1681 4.1681 4.3276 4.3276 12.4653 12.4653 12.9146 12.9146 13.2328 13.2328 13.5847 13.5847 13.8234 13.8234 13.9163 13.9163 14.6435 14.6435 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 0.0000 0.0000 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 0.4383-0.4091 ( 14876 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7422 -37.7422 -37.7422 -37.7422 -18.3395 -18.3395 -18.3395 -18.3395 -14.3040 -14.3040 -14.3039 -14.3039 -14.0319 -14.0319 -14.0312 -14.0312 -13.8815 -13.8815 -13.8809 -13.8809 -3.9421 -3.9421 -3.9420 -3.9420 -1.7856 -1.7856 -1.7819 -1.7819 -1.5716 -1.5716 -1.5650 -1.5650 -1.2076 -1.2076 -1.1965 -1.1965 1.0319 1.0319 1.0350 1.0350 1.4729 1.4729 1.4752 1.4752 1.6857 1.6857 1.6860 1.6860 2.4525 2.4525 2.4598 2.4598 2.7123 2.7123 2.7185 2.7185 3.8226 3.8226 3.8250 3.8250 3.9863 3.9863 3.9865 3.9865 4.2168 4.2168 4.2195 4.2195 12.9474 12.9474 12.9523 12.9523 13.4304 13.4304 13.4424 13.4424 14.0437 14.0437 14.0475 14.0475 14.4648 14.4654 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 0.0000 0.0000 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 0.0896-0.0000 ( 14861 PWs) bands (ev): -38.0458 -38.0458 -38.0445 -38.0445 -37.7482 -37.7482 -37.7363 -37.7363 -18.4878 -18.4878 -18.2099 -18.2099 -14.4668 -14.4668 -14.1162 -14.1162 -14.0478 -14.0478 -14.0096 -14.0096 -13.9050 -13.9050 -13.7828 -13.7828 -4.3814 -4.3814 -3.7496 -3.7496 -2.0196 -2.0196 -1.7199 -1.7199 -1.5980 -1.5980 -1.5614 -1.5614 -1.3344 -1.3344 -1.0579 -1.0579 0.7785 0.7785 0.9303 0.9303 1.2608 1.2608 1.5724 1.5724 1.8135 1.8135 2.0504 2.0504 2.2557 2.2557 2.4187 2.4187 2.7938 2.7938 3.0939 3.0939 3.7023 3.7023 3.7731 3.7731 4.1089 4.1089 4.1830 4.1830 4.4331 4.4331 4.4656 4.4656 11.8826 11.8826 12.9542 12.9542 13.1647 13.1647 13.3877 13.3877 13.6936 13.6936 14.0169 14.0169 14.0536 14.0536 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 0.0000 0.0000 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 0.0896 0.2046 ( 14877 PWs) bands (ev): -38.0456 -38.0456 -38.0447 -38.0447 -37.7464 -37.7464 -37.7380 -37.7380 -18.4539 -18.4539 -18.2584 -18.2584 -14.3987 -14.3987 -14.1594 -14.1594 -14.0299 -14.0299 -14.0096 -14.0096 -13.8954 -13.8954 -13.8051 -13.8051 -4.3146 -4.3146 -3.8707 -3.8707 -2.0592 -2.0592 -1.8278 -1.8278 -1.7044 -1.7044 -1.5040 -1.5040 -1.3259 -1.3259 -1.0721 -1.0721 0.9198 0.9198 1.1690 1.1690 1.3023 1.3023 1.6040 1.6040 1.7140 1.7140 2.1753 2.1753 2.2902 2.2902 2.3050 2.3050 2.7946 2.7946 3.0140 3.0140 3.7278 3.7278 3.7813 3.7813 4.0608 4.0608 4.2479 4.2479 4.3393 4.3393 4.4361 4.4361 12.1738 12.1738 13.0674 13.0674 13.2307 13.2307 13.3671 13.3671 13.6319 13.6319 14.0104 14.0104 14.1835 14.1835 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 0.0000 0.0000 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 0.0896-0.4091 ( 14896 PWs) bands (ev): -38.0451 -38.0451 -38.0451 -38.0451 -37.7422 -37.7422 -37.7422 -37.7422 -18.3634 -18.3634 -18.3634 -18.3634 -14.2632 -14.2632 -14.2630 -14.2630 -14.0149 -14.0149 -14.0137 -14.0137 -13.8571 -13.8571 -13.8560 -13.8560 -4.1200 -4.1200 -4.1200 -4.1200 -2.0382 -2.0382 -2.0331 -2.0331 -1.6178 -1.6178 -1.6154 -1.6154 -1.1964 -1.1964 -1.1884 -1.1884 1.2338 1.2338 1.2364 1.2364 1.5122 1.5122 1.5133 1.5133 1.8080 1.8080 1.8099 1.8099 2.4582 2.4582 2.4708 2.4708 2.7434 2.7434 2.7535 2.7535 3.7887 3.7887 3.7929 3.7929 4.1503 4.1503 4.1530 4.1530 4.3504 4.3504 4.3523 4.3523 12.7931 12.7931 12.7972 12.7972 13.3454 13.3454 13.3654 13.3654 13.8197 13.8197 13.8346 13.8346 14.2337 14.2350 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 0.0000 0.0000 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 0.3088-0.0000 ( 14880 PWs) bands (ev): -38.0455 -38.0455 -38.0447 -38.0447 -37.7482 -37.7482 -37.7363 -37.7363 -18.4336 -18.4336 -18.2358 -18.2358 -14.3703 -14.3703 -14.2170 -14.2170 -14.1137 -14.1137 -14.0302 -14.0302 -13.8852 -13.8852 -13.8336 -13.8336 -4.1078 -4.1078 -3.7050 -3.7050 -1.7404 -1.7404 -1.6409 -1.6409 -1.5774 -1.5774 -1.4870 -1.4870 -1.4716 -1.4716 -1.1571 -1.1571 0.8184 0.8184 1.0120 1.0120 1.5348 1.5348 1.6730 1.6730 1.7632 1.7632 1.8121 1.8121 2.0739 2.0739 2.5486 2.5486 2.5712 2.5712 2.8066 2.8066 3.7355 3.7355 3.7905 3.7905 3.8298 3.8298 4.1381 4.1381 4.2119 4.2119 4.2642 4.2642 12.4133 12.4133 12.6466 12.6466 13.4193 13.4193 13.4634 13.4634 13.6516 13.6516 13.9701 13.9701 14.6157 14.6158 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 0.0000 0.0000 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 0.3088 0.2046 ( 14895 PWs) bands (ev): -38.0454 -38.0454 -38.0448 -38.0448 -37.7465 -37.7465 -37.7380 -37.7380 -18.4098 -18.4098 -18.2704 -18.2704 -14.3416 -14.3416 -14.2431 -14.2431 -14.0836 -14.0836 -14.0227 -14.0227 -13.8785 -13.8785 -13.8532 -13.8532 -4.0763 -4.0763 -3.7934 -3.7934 -1.7514 -1.7514 -1.6929 -1.6929 -1.6611 -1.6611 -1.5804 -1.5804 -1.3747 -1.3747 -1.1381 -1.1381 1.0093 1.0093 1.0985 1.0985 1.4014 1.4014 1.5164 1.5164 1.8150 1.8150 1.9310 1.9310 2.2142 2.2142 2.3225 2.3225 2.7080 2.7080 2.7952 2.7952 3.7835 3.7835 3.8363 3.8363 3.8556 3.8556 4.1267 4.1267 4.1660 4.1660 4.2027 4.2027 12.5897 12.5897 12.7778 12.7778 13.4378 13.4378 13.6146 13.6146 13.8097 13.8097 14.1183 14.1183 14.5346 14.5346 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 0.0000 0.0000 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 0.3088-0.4091 ( 14878 PWs) bands (ev): -38.0451 -38.0451 -38.0451 -38.0451 -37.7422 -37.7422 -37.7422 -37.7422 -18.3455 -18.3455 -18.3455 -18.3455 -14.2902 -14.2902 -14.2896 -14.2896 -14.0354 -14.0354 -14.0300 -14.0300 -13.8776 -13.8776 -13.8727 -13.8727 -3.9640 -3.9640 -3.9637 -3.9637 -1.7638 -1.7638 -1.7505 -1.7505 -1.6809 -1.6809 -1.6777 -1.6777 -1.2287 -1.2287 -1.2176 -1.2176 1.1810 1.1810 1.1888 1.1888 1.5036 1.5036 1.5047 1.5047 1.7358 1.7358 1.7396 1.7396 2.2998 2.2998 2.3147 2.3147 2.7520 2.7520 2.7634 2.7634 3.8346 3.8346 3.8449 3.8449 4.0040 4.0040 4.0074 4.0074 4.1498 4.1498 4.1578 4.1578 12.8361 12.8361 12.8482 12.8482 13.5909 13.5909 13.6170 13.6170 14.2199 14.2199 14.2242 14.2242 14.3395 14.3398 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 0.0000 0.0000 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 0.5279-0.0000 ( 14856 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7482 -37.7482 -37.7363 -37.7363 -18.3695 -18.3695 -18.2738 -18.2738 -14.3447 -14.3447 -14.2400 -14.2400 -14.1641 -14.1641 -14.0561 -14.0561 -13.8853 -13.8853 -13.8525 -13.8525 -3.9385 -3.9385 -3.7395 -3.7395 -1.7727 -1.7727 -1.6253 -1.6253 -1.4924 -1.4924 -1.4249 -1.4249 -1.3838 -1.3838 -1.0503 -1.0503 0.7117 0.7117 1.1709 1.1709 1.2390 1.2390 1.5252 1.5252 1.7272 1.7272 1.9901 1.9901 2.1438 2.1438 2.2296 2.2296 2.6845 2.6845 2.7841 2.7841 3.6880 3.6880 3.8024 3.8024 3.8886 3.8886 4.0742 4.0742 4.1311 4.1311 4.4437 4.4437 12.0568 12.0568 13.0281 13.0281 13.1270 13.1270 13.5538 13.5538 13.6743 13.6743 14.0108 14.0108 14.6400 14.6400 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 0.0000 0.0000 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 0.5279 0.2046 ( 14876 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7465 -37.7465 -37.7380 -37.7380 -18.3594 -18.3594 -18.2920 -18.2920 -14.3372 -14.3372 -14.2674 -14.2674 -14.1297 -14.1297 -14.0514 -14.0514 -13.8792 -13.8792 -13.8538 -13.8538 -3.9385 -3.9385 -3.7979 -3.7979 -1.7387 -1.7387 -1.5918 -1.5918 -1.5504 -1.5504 -1.4583 -1.4583 -1.3470 -1.3470 -1.1355 -1.1355 0.7899 0.7899 1.1464 1.1464 1.3154 1.3154 1.3570 1.3570 1.6838 1.6838 1.8431 1.8431 2.2122 2.2122 2.4641 2.4641 2.6846 2.6846 2.7899 2.7899 3.7745 3.7745 3.8378 3.8378 3.9098 3.9098 4.1009 4.1009 4.1315 4.1315 4.3654 4.3654 12.3238 12.3238 13.0726 13.0726 13.2228 13.2228 13.7130 13.7130 13.7607 13.7607 14.1091 14.1091 14.5315 14.5315 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 0.0000 0.0000 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 0.5279-0.4091 ( 14884 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7423 -37.7423 -37.7423 -37.7423 -18.3298 -18.3298 -18.3298 -18.3298 -14.3097 -14.3097 -14.3085 -14.3085 -14.0798 -14.0798 -14.0723 -14.0723 -13.8656 -13.8656 -13.8589 -13.8589 -3.8979 -3.8979 -3.8977 -3.8977 -1.6639 -1.6639 -1.6636 -1.6636 -1.5119 -1.5119 -1.5021 -1.5021 -1.2777 -1.2777 -1.2684 -1.2684 0.9925 0.9925 0.9969 0.9969 1.3396 1.3396 1.3420 1.3420 1.6315 1.6315 1.6339 1.6339 2.4507 2.4507 2.4608 2.4608 2.7441 2.7441 2.7542 2.7542 3.8731 3.8731 3.8760 3.8760 4.0062 4.0062 4.0084 4.0084 4.2299 4.2299 4.2359 4.2359 12.8415 12.8415 12.8561 12.8561 13.5382 13.5382 13.5568 13.5568 14.0788 14.0788 14.0796 14.0796 14.4564 14.4566 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 0.0000 0.0000 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 = 0.2000-0.3487 0.0000 ( 14838 PWs) bands (ev): -38.0454 -38.0454 -38.0446 -38.0446 -37.7482 -37.7482 -37.7362 -37.7362 -18.4160 -18.4160 -18.2396 -18.2396 -14.4498 -14.4498 -14.1304 -14.1304 -14.1163 -14.1163 -14.0729 -14.0729 -13.9150 -13.9150 -13.7948 -13.7948 -4.2080 -4.2080 -3.6981 -3.6981 -1.9742 -1.9742 -1.8234 -1.8234 -1.4337 -1.4337 -1.3874 -1.3874 -1.2815 -1.2815 -0.8972 -0.8972 0.6981 0.6981 0.8397 0.8397 1.2292 1.2292 1.4002 1.4002 1.8324 1.8324 2.0179 2.0179 2.3144 2.3144 2.3288 2.3288 2.6219 2.6219 3.0509 3.0509 3.7825 3.7825 3.9198 3.9198 4.0148 4.0148 4.0281 4.0281 4.2965 4.2965 4.6837 4.6837 12.0685 12.0685 12.5905 12.5905 13.3452 13.3452 13.4605 13.4605 13.4822 13.4822 13.7055 13.7055 14.0841 14.0841 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 0.0000 0.0000 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 = 0.2000-0.3487 0.2046 ( 14868 PWs) bands (ev): -38.0453 -38.0453 -38.0447 -38.0447 -37.7465 -37.7465 -37.7380 -37.7380 -18.3952 -18.3952 -18.2710 -18.2710 -14.4032 -14.4032 -14.1982 -14.1982 -14.0784 -14.0784 -14.0625 -14.0625 -13.9011 -13.9011 -13.8111 -13.8111 -4.1583 -4.1583 -3.8012 -3.8012 -1.9885 -1.9885 -1.7718 -1.7718 -1.5146 -1.5146 -1.4156 -1.4156 -1.2530 -1.2530 -0.9714 -0.9714 0.8037 0.8037 0.8671 0.8671 1.2260 1.2260 1.4903 1.4903 1.7119 1.7119 1.7721 1.7721 2.2727 2.2727 2.6171 2.6171 2.7340 2.7340 2.9612 2.9612 3.8624 3.8624 3.9286 3.9286 4.0220 4.0220 4.1480 4.1480 4.2789 4.2789 4.5777 4.5777 12.3470 12.3470 12.7741 12.7741 13.3289 13.3289 13.4159 13.4159 13.5901 13.5901 13.7953 13.7953 14.0265 14.0265 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 0.0000 0.0000 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 = 0.2000-0.3487-0.4091 ( 14884 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7423 -37.7423 -37.7423 -37.7423 -18.3383 -18.3383 -18.3383 -18.3383 -14.3002 -14.3002 -14.2993 -14.2993 -14.0618 -14.0618 -14.0563 -14.0563 -13.8584 -13.8584 -13.8535 -13.8535 -4.0064 -4.0064 -4.0063 -4.0063 -1.8993 -1.8993 -1.8961 -1.8961 -1.4941 -1.4941 -1.4866 -1.4866 -1.1271 -1.1271 -1.1159 -1.1159 0.9624 0.9624 0.9650 0.9650 1.2594 1.2594 1.2640 1.2640 1.6395 1.6395 1.6419 1.6419 2.6074 2.6074 2.6101 2.6101 2.7917 2.7917 2.7947 2.7947 3.9536 3.9536 3.9550 3.9550 4.1615 4.1615 4.1637 4.1637 4.3535 4.3535 4.3540 4.3540 12.9564 12.9564 12.9644 12.9644 13.2370 13.2370 13.2428 13.2428 13.6310 13.6310 13.6458 13.6458 14.1854 14.1869 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 0.0000 0.0000 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 = 0.2000-0.1295-0.0000 ( 14835 PWs) bands (ev): -38.0457 -38.0457 -38.0445 -38.0445 -37.7482 -37.7482 -37.7363 -37.7363 -18.4794 -18.4794 -18.2099 -18.2099 -14.4963 -14.4963 -14.0816 -14.0816 -14.0438 -14.0438 -14.0317 -14.0317 -13.9325 -13.9325 -13.7605 -13.7605 -4.4365 -4.4365 -3.7349 -3.7349 -2.1510 -2.1510 -1.7347 -1.7347 -1.6502 -1.6502 -1.3513 -1.3513 -1.2263 -1.2263 -1.0565 -1.0565 0.6247 0.6247 0.8353 0.8353 1.0555 1.0555 1.7725 1.7725 1.8247 1.8247 2.1573 2.1573 2.3586 2.3586 2.3738 2.3738 2.6056 2.6056 3.2532 3.2532 3.7272 3.7272 3.8313 3.8313 4.0904 4.0904 4.2532 4.2532 4.4995 4.4995 4.6991 4.6991 11.9907 11.9907 12.6294 12.6294 13.0859 13.0859 13.2111 13.2111 13.4692 13.4692 13.7150 13.7150 14.1486 14.1486 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 0.0000 0.0000 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 = 0.2000-0.1295 0.2046 ( 14848 PWs) bands (ev): -38.0455 -38.0455 -38.0447 -38.0447 -37.7464 -37.7464 -37.7380 -37.7380 -18.4466 -18.4466 -18.2571 -18.2571 -14.4231 -14.4231 -14.1404 -14.1404 -14.0388 -14.0388 -14.0213 -14.0213 -13.9078 -13.9078 -13.7862 -13.7862 -4.3605 -4.3605 -3.8693 -3.8693 -2.1681 -2.1681 -1.8340 -1.8340 -1.5872 -1.5872 -1.3913 -1.3913 -1.2261 -1.2261 -1.1731 -1.1731 0.8103 0.8103 1.0014 1.0014 1.2388 1.2388 1.6234 1.6234 1.6792 1.6792 2.0875 2.0875 2.2695 2.2695 2.5096 2.5096 2.7497 2.7497 3.1470 3.1470 3.8063 3.8063 3.8309 3.8309 4.1030 4.1030 4.3315 4.3315 4.4625 4.4625 4.5995 4.5995 12.2299 12.2299 12.8715 12.8715 13.0602 13.0602 13.1592 13.1592 13.3616 13.3616 13.9763 13.9763 13.9873 13.9873 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 0.0000 0.0000 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 = 0.2000-0.1295-0.4091 ( 14880 PWs) bands (ev): -38.0451 -38.0451 -38.0451 -38.0451 -37.7422 -37.7422 -37.7422 -37.7422 -18.3590 -18.3590 -18.3590 -18.3590 -14.2697 -14.2697 -14.2697 -14.2697 -14.0274 -14.0274 -14.0274 -14.0274 -13.8476 -13.8476 -13.8476 -13.8476 -4.1437 -4.1437 -4.1437 -4.1437 -2.0794 -2.0794 -2.0794 -2.0794 -1.4060 -1.4060 -1.4060 -1.4060 -1.2982 -1.2982 -1.2982 -1.2982 1.2076 1.2076 1.2076 1.2076 1.3572 1.3572 1.3572 1.3572 1.6570 1.6570 1.6570 1.6570 2.5968 2.5968 2.5968 2.5968 2.8327 2.8327 2.8327 2.8327 3.8723 3.8723 3.8723 3.8723 4.2857 4.2857 4.2857 4.2857 4.4499 4.4499 4.4499 4.4499 12.7601 12.7601 12.7601 12.7601 13.2305 13.2305 13.2305 13.2305 13.4566 13.4566 13.4566 13.4566 14.1588 14.1588 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 0.0000 0.0000 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 0.1792-0.0000 ( 14872 PWs) bands (ev): -38.0453 -38.0453 -38.0448 -38.0448 -37.7482 -37.7482 -37.7363 -37.7363 -18.4134 -18.4134 -18.2460 -18.2460 -14.3627 -14.3627 -14.2236 -14.2236 -14.1365 -14.1365 -14.0364 -14.0364 -13.8857 -13.8857 -13.8405 -13.8405 -4.0802 -4.0802 -3.6830 -3.6830 -1.7177 -1.7177 -1.6764 -1.6764 -1.6461 -1.6461 -1.4239 -1.4239 -1.4062 -1.4062 -1.0512 -1.0512 0.8618 0.8618 1.1078 1.1078 1.4017 1.4017 1.4460 1.4460 1.6613 1.6613 1.8717 1.8717 2.2979 2.2979 2.3083 2.3083 2.4401 2.4401 3.0006 3.0006 3.7561 3.7561 3.7584 3.7584 3.8305 3.8305 4.1154 4.1154 4.2010 4.2010 4.3903 4.3903 12.1709 12.1709 12.7700 12.7700 13.2068 13.2068 13.5573 13.5573 13.6649 13.6649 13.7776 13.7776 14.7121 14.7121 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 0.0000 0.0000 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 0.1792 0.2046 ( 14884 PWs) bands (ev): -38.0452 -38.0452 -38.0449 -38.0449 -37.7465 -37.7465 -37.7380 -37.7380 -18.3936 -18.3936 -18.2756 -18.2756 -14.3454 -14.3454 -14.2555 -14.2555 -14.0862 -14.0862 -14.0304 -14.0304 -13.8902 -13.8902 -13.8515 -13.8515 -4.0515 -4.0515 -3.7718 -3.7718 -1.7774 -1.7774 -1.7124 -1.7124 -1.6097 -1.6097 -1.4882 -1.4882 -1.3415 -1.3415 -1.0871 -1.0871 0.9037 0.9037 1.0780 1.0780 1.3553 1.3553 1.5677 1.5677 1.7568 1.7568 1.9008 1.9008 1.9839 1.9839 2.4117 2.4117 2.7246 2.7246 2.9112 2.9112 3.7785 3.7785 3.7919 3.7919 3.8433 3.8433 4.1140 4.1140 4.1680 4.1680 4.3276 4.3276 12.4653 12.4653 12.9146 12.9146 13.2328 13.2328 13.5847 13.5847 13.8234 13.8234 13.9163 13.9163 14.6435 14.6435 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 0.0000 0.0000 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 0.1792-0.4091 ( 14876 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7422 -37.7422 -37.7422 -37.7422 -18.3395 -18.3395 -18.3395 -18.3395 -14.3040 -14.3040 -14.3039 -14.3039 -14.0319 -14.0319 -14.0312 -14.0312 -13.8815 -13.8815 -13.8809 -13.8809 -3.9421 -3.9421 -3.9420 -3.9420 -1.7856 -1.7856 -1.7819 -1.7819 -1.5716 -1.5716 -1.5650 -1.5650 -1.2076 -1.2076 -1.1965 -1.1965 1.0319 1.0319 1.0350 1.0350 1.4728 1.4728 1.4752 1.4752 1.6857 1.6857 1.6860 1.6860 2.4525 2.4525 2.4598 2.4598 2.7123 2.7123 2.7185 2.7185 3.8226 3.8226 3.8250 3.8250 3.9863 3.9863 3.9865 3.9865 4.2168 4.2168 4.2195 4.2195 12.9474 12.9474 12.9523 12.9523 13.4304 13.4304 13.4424 13.4424 14.0437 14.0437 14.0475 14.0475 14.4647 14.4656 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 0.0000 0.0000 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 0.3984-0.0000 ( 14856 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7482 -37.7482 -37.7363 -37.7363 -18.3695 -18.3695 -18.2738 -18.2738 -14.3447 -14.3447 -14.2400 -14.2400 -14.1641 -14.1641 -14.0561 -14.0561 -13.8853 -13.8853 -13.8525 -13.8525 -3.9385 -3.9385 -3.7395 -3.7395 -1.7727 -1.7727 -1.6253 -1.6253 -1.4924 -1.4924 -1.4249 -1.4249 -1.3838 -1.3838 -1.0503 -1.0503 0.7117 0.7117 1.1709 1.1709 1.2390 1.2390 1.5252 1.5252 1.7272 1.7272 1.9901 1.9901 2.1438 2.1438 2.2296 2.2296 2.6845 2.6845 2.7841 2.7841 3.6880 3.6880 3.8024 3.8024 3.8886 3.8886 4.0742 4.0742 4.1311 4.1311 4.4437 4.4437 12.0568 12.0568 13.0281 13.0281 13.1270 13.1270 13.5538 13.5538 13.6743 13.6743 14.0108 14.0108 14.6400 14.6400 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 0.0000 0.0000 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 0.3984 0.2046 ( 14876 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7465 -37.7465 -37.7380 -37.7380 -18.3594 -18.3594 -18.2920 -18.2920 -14.3372 -14.3372 -14.2674 -14.2674 -14.1297 -14.1297 -14.0514 -14.0514 -13.8791 -13.8791 -13.8538 -13.8538 -3.9385 -3.9385 -3.7979 -3.7979 -1.7387 -1.7387 -1.5918 -1.5918 -1.5504 -1.5504 -1.4583 -1.4583 -1.3470 -1.3470 -1.1355 -1.1355 0.7899 0.7899 1.1464 1.1464 1.3154 1.3154 1.3570 1.3570 1.6838 1.6838 1.8431 1.8431 2.2122 2.2122 2.4641 2.4641 2.6846 2.6846 2.7899 2.7899 3.7745 3.7745 3.8378 3.8378 3.9098 3.9098 4.1009 4.1009 4.1315 4.1315 4.3654 4.3654 12.3238 12.3238 13.0726 13.0726 13.2228 13.2228 13.7130 13.7130 13.7607 13.7607 14.1091 14.1091 14.5315 14.5315 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 0.0000 0.0000 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 0.3984-0.4091 ( 14884 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7423 -37.7423 -37.7423 -37.7423 -18.3298 -18.3298 -18.3298 -18.3298 -14.3097 -14.3097 -14.3085 -14.3085 -14.0798 -14.0798 -14.0723 -14.0723 -13.8656 -13.8656 -13.8589 -13.8589 -3.8979 -3.8979 -3.8977 -3.8977 -1.6639 -1.6639 -1.6636 -1.6636 -1.5119 -1.5119 -1.5021 -1.5021 -1.2777 -1.2777 -1.2684 -1.2684 0.9925 0.9925 0.9969 0.9969 1.3396 1.3396 1.3420 1.3420 1.6315 1.6315 1.6339 1.6339 2.4507 2.4507 2.4608 2.4608 2.7441 2.7441 2.7542 2.7542 3.8731 3.8731 3.8760 3.8760 4.0062 4.0062 4.0084 4.0084 4.2299 4.2299 4.2359 4.2359 12.8415 12.8415 12.8561 12.8561 13.5382 13.5382 13.5568 13.5568 14.0788 14.0788 14.0796 14.0796 14.4565 14.4568 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 0.0000 0.0000 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 0.6176-0.0000 ( 14902 PWs) bands (ev): -38.0452 -38.0452 -38.0447 -38.0447 -37.7483 -37.7483 -37.7363 -37.7363 -18.3274 -18.3274 -18.3021 -18.3021 -14.4377 -14.4377 -14.1560 -14.1560 -14.1365 -14.1365 -14.1164 -14.1164 -13.9257 -13.9257 -13.7997 -13.7997 -4.0463 -4.0463 -3.7357 -3.7357 -1.9236 -1.9236 -1.9022 -1.9022 -1.3089 -1.3089 -1.2802 -1.2802 -1.1877 -1.1877 -0.8248 -0.8248 0.5213 0.5213 0.9799 0.9799 1.2977 1.2977 1.3664 1.3664 1.6113 1.6113 1.7949 1.7949 2.2016 2.2016 2.2580 2.2580 2.8939 2.8939 2.9703 2.9703 3.8112 3.8112 3.8696 3.8696 3.9834 3.9834 4.1684 4.1684 4.1848 4.1848 4.7522 4.7522 11.7982 11.7982 12.7626 12.7626 13.2300 13.2300 13.2835 13.2835 13.7900 13.7900 14.0209 14.0209 14.1155 14.1155 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 0.0000 0.0000 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 0.6176 0.2046 ( 14858 PWs) bands (ev): -38.0451 -38.0451 -38.0448 -38.0448 -37.7465 -37.7465 -37.7380 -37.7380 -18.3275 -18.3275 -18.3097 -18.3097 -14.4074 -14.4074 -14.2204 -14.2204 -14.1309 -14.1309 -14.0758 -14.0758 -13.9008 -13.9008 -13.8153 -13.8153 -4.0222 -4.0222 -3.8049 -3.8049 -1.8783 -1.8783 -1.8484 -1.8484 -1.3682 -1.3682 -1.3489 -1.3489 -1.1208 -1.1208 -0.9239 -0.9239 0.6405 0.6405 0.9580 0.9580 0.9680 0.9680 1.3752 1.3752 1.5194 1.5194 1.8164 1.8164 2.2309 2.2309 2.6003 2.6003 2.8843 2.8843 2.8877 2.8877 3.8940 3.8940 3.9608 3.9608 4.0589 4.0589 4.1823 4.1823 4.2194 4.2194 4.6420 4.6420 12.0997 12.0997 12.9733 12.9733 13.3184 13.3184 13.4643 13.4643 13.8173 13.8173 13.8466 13.8466 14.0244 14.0244 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 0.0000 0.0000 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 0.6176-0.4091 ( 14868 PWs) bands (ev): -38.0449 -38.0449 -38.0449 -38.0449 -37.7423 -37.7423 -37.7423 -37.7423 -18.3225 -18.3225 -18.3225 -18.3225 -14.3256 -14.3256 -14.3247 -14.3247 -14.0899 -14.0899 -14.0831 -14.0831 -13.8561 -13.8561 -13.8499 -13.8499 -3.9364 -3.9364 -3.9361 -3.9361 -1.8064 -1.8064 -1.8038 -1.8038 -1.4259 -1.4259 -1.4179 -1.4179 -1.0483 -1.0483 -1.0373 -1.0373 0.8943 0.8943 0.8991 0.8991 0.9407 0.9407 0.9466 0.9466 1.6192 1.6192 1.6210 1.6210 2.6187 2.6187 2.6252 2.6252 2.8483 2.8483 2.8549 2.8549 3.9939 3.9939 3.9955 3.9955 4.1812 4.1812 4.1820 4.1820 4.3903 4.3903 4.3936 4.3936 12.8118 12.8118 12.8246 12.8246 13.4837 13.4837 13.4926 13.4926 13.8715 13.8715 13.8749 13.8749 13.9396 13.9396 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 0.0000 0.0000 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 = 0.4000-0.2591-0.0000 ( 14870 PWs) bands (ev): -38.0453 -38.0453 -38.0446 -38.0446 -37.7483 -37.7483 -37.7362 -37.7362 -18.3790 -18.3790 -18.2580 -18.2580 -14.4777 -14.4777 -14.1301 -14.1301 -14.1082 -14.1082 -14.0916 -14.0916 -13.9613 -13.9613 -13.7637 -13.7637 -4.2241 -4.2241 -3.6874 -3.6874 -2.0847 -2.0847 -1.9365 -1.9365 -1.2397 -1.2397 -1.2100 -1.2100 -1.1942 -1.1942 -0.8053 -0.8053 0.4960 0.4960 0.8972 0.8972 1.2392 1.2392 1.3183 1.3183 1.6639 1.6639 1.7940 1.7940 2.2290 2.2290 2.2693 2.2693 2.8651 2.8651 3.2005 3.2005 3.7972 3.7972 3.8991 3.8991 4.1416 4.1416 4.1838 4.1838 4.3176 4.3176 4.8855 4.8855 11.8695 11.8695 12.4810 12.4810 13.2359 13.2359 13.2773 13.2773 13.3535 13.3535 13.7683 13.7683 14.0319 14.0319 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 0.0000 0.0000 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 = 0.4000-0.2591 0.2046 ( 14855 PWs) bands (ev): -38.0452 -38.0452 -38.0447 -38.0447 -37.7465 -37.7465 -37.7380 -37.7380 -18.3658 -18.3658 -18.2806 -18.2806 -14.4343 -14.4343 -14.2099 -14.2099 -14.0872 -14.0872 -14.0531 -14.0531 -13.9331 -13.9331 -13.7934 -13.7934 -4.1670 -4.1670 -3.7909 -3.7909 -2.0628 -2.0628 -1.8711 -1.8711 -1.3405 -1.3405 -1.2465 -1.2465 -1.1549 -1.1549 -0.8693 -0.8693 0.6211 0.6211 0.7578 0.7578 1.1982 1.1982 1.2048 1.2048 1.6184 1.6184 1.7396 1.7396 2.2145 2.2145 2.6660 2.6660 2.8603 2.8603 3.0871 3.0871 3.9093 3.9093 4.0615 4.0615 4.1322 4.1322 4.2238 4.2238 4.3284 4.3284 4.7625 4.7625 12.1792 12.1792 12.6897 12.6897 13.2635 13.2635 13.4219 13.4219 13.5581 13.5581 13.6919 13.6919 13.7307 13.7307 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 0.0000 0.0000 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 = 0.4000-0.2591-0.4091 ( 14894 PWs) bands (ev): -38.0449 -38.0449 -38.0449 -38.0449 -37.7423 -37.7423 -37.7423 -37.7423 -18.3278 -18.3278 -18.3278 -18.3278 -14.3289 -14.3289 -14.3289 -14.3289 -14.0518 -14.0518 -14.0518 -14.0518 -13.8640 -13.8640 -13.8640 -13.8640 -4.0021 -4.0021 -4.0021 -4.0021 -1.9373 -1.9373 -1.9373 -1.9373 -1.3522 -1.3522 -1.3522 -1.3522 -1.0171 -1.0171 -1.0171 -1.0171 0.8713 0.8713 0.8713 0.8713 0.9177 0.9177 0.9177 0.9177 1.6170 1.6170 1.6170 1.6170 2.6549 2.6549 2.6549 2.6549 2.9239 2.9239 2.9239 2.9239 4.0757 4.0757 4.0757 4.0757 4.2482 4.2482 4.2482 4.2482 4.4763 4.4763 4.4763 4.4763 12.9501 12.9501 12.9501 12.9501 13.1757 13.1757 13.1757 13.1757 13.5192 13.5192 13.5192 13.5192 13.9294 13.9294 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 0.0000 0.0000 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 = 0.4000-0.0399-0.0000 ( 14838 PWs) bands (ev): -38.0454 -38.0454 -38.0446 -38.0446 -37.7482 -37.7482 -37.7362 -37.7362 -18.4160 -18.4160 -18.2396 -18.2396 -14.4498 -14.4498 -14.1304 -14.1304 -14.1163 -14.1163 -14.0729 -14.0729 -13.9150 -13.9150 -13.7948 -13.7948 -4.2080 -4.2080 -3.6981 -3.6981 -1.9742 -1.9742 -1.8234 -1.8234 -1.4337 -1.4337 -1.3874 -1.3874 -1.2815 -1.2815 -0.8972 -0.8972 0.6981 0.6981 0.8397 0.8397 1.2292 1.2292 1.4002 1.4002 1.8324 1.8324 2.0179 2.0179 2.3144 2.3144 2.3288 2.3288 2.6219 2.6219 3.0509 3.0509 3.7825 3.7825 3.9198 3.9198 4.0148 4.0148 4.0281 4.0281 4.2965 4.2965 4.6837 4.6837 12.0685 12.0685 12.5905 12.5905 13.3452 13.3452 13.4605 13.4605 13.4822 13.4822 13.7055 13.7055 14.0841 14.0841 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 0.0000 0.0000 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 = 0.4000-0.0399 0.2046 ( 14868 PWs) bands (ev): -38.0453 -38.0453 -38.0447 -38.0447 -37.7465 -37.7465 -37.7380 -37.7380 -18.3952 -18.3952 -18.2710 -18.2710 -14.4032 -14.4032 -14.1982 -14.1982 -14.0784 -14.0784 -14.0625 -14.0625 -13.9011 -13.9011 -13.8111 -13.8111 -4.1583 -4.1583 -3.8012 -3.8012 -1.9885 -1.9885 -1.7718 -1.7718 -1.5146 -1.5146 -1.4156 -1.4156 -1.2530 -1.2530 -0.9714 -0.9714 0.8037 0.8037 0.8671 0.8671 1.2260 1.2260 1.4903 1.4903 1.7119 1.7119 1.7721 1.7721 2.2727 2.2727 2.6171 2.6171 2.7340 2.7340 2.9612 2.9612 3.8624 3.8624 3.9286 3.9286 4.0220 4.0220 4.1480 4.1480 4.2789 4.2789 4.5777 4.5777 12.3470 12.3470 12.7741 12.7741 13.3289 13.3289 13.4159 13.4159 13.5901 13.5901 13.7953 13.7953 14.0265 14.0265 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 0.0000 0.0000 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 = 0.4000-0.0399-0.4091 ( 14884 PWs) bands (ev): -38.0450 -38.0450 -38.0450 -38.0450 -37.7423 -37.7423 -37.7423 -37.7423 -18.3383 -18.3383 -18.3383 -18.3383 -14.3002 -14.3002 -14.2993 -14.2993 -14.0618 -14.0618 -14.0563 -14.0563 -13.8584 -13.8584 -13.8535 -13.8535 -4.0064 -4.0064 -4.0063 -4.0063 -1.8993 -1.8993 -1.8961 -1.8961 -1.4941 -1.4941 -1.4866 -1.4866 -1.1271 -1.1271 -1.1159 -1.1159 0.9624 0.9624 0.9650 0.9650 1.2594 1.2594 1.2640 1.2640 1.6395 1.6395 1.6419 1.6419 2.6074 2.6074 2.6101 2.6101 2.7917 2.7917 2.7947 2.7947 3.9536 3.9536 3.9550 3.9550 4.1615 4.1615 4.1637 4.1637 4.3535 4.3535 4.3540 4.3540 12.9564 12.9564 12.9644 12.9644 13.2370 13.2370 13.2428 13.2428 13.6310 13.6310 13.6458 13.6458 14.1857 14.1859 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 0.0000 0.0000 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 8.1378 ev ! total energy = -361.24401563 Ry Harris-Foulkes estimate = -361.24401563 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -122.53271965 Ry hartree contribution = 96.66153884 Ry xc contribution = -86.24153940 Ry ewald contribution = -249.13129541 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 20 iterations Writing output data file Li2SO4.save init_run : 6.18s CPU 6.31s WALL ( 1 calls) electrons : 319.56s CPU 322.42s WALL ( 1 calls) Called by init_run: wfcinit : 5.68s CPU 5.75s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 279.65s CPU 282.18s WALL ( 20 calls) sum_band : 38.24s CPU 38.51s WALL ( 20 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 21 calls) v_h : 0.01s CPU 0.01s WALL ( 21 calls) v_xc : 0.09s CPU 0.09s WALL ( 21 calls) newd : 1.47s CPU 1.50s WALL ( 21 calls) mix_rho : 0.15s CPU 0.15s WALL ( 20 calls) Called by c_bands: init_us_2 : 1.47s CPU 1.60s WALL ( 1599 calls) cegterg : 265.29s CPU 267.41s WALL ( 780 calls) Called by sum_band: sum_band:bec : 2.96s CPU 2.96s WALL ( 780 calls) addusdens : 1.22s CPU 1.24s WALL ( 20 calls) Called by *egterg: h_psi : 170.86s CPU 172.39s WALL ( 2829 calls) s_psi : 13.06s CPU 13.03s WALL ( 2829 calls) g_psi : 0.60s CPU 0.61s WALL ( 2010 calls) cdiaghg : 38.96s CPU 39.44s WALL ( 2790 calls) cegterg:over : 15.75s CPU 15.88s WALL ( 2010 calls) cegterg:upda : 13.24s CPU 13.31s WALL ( 2010 calls) cegterg:last : 4.86s CPU 4.83s WALL ( 782 calls) cdiaghg:chol : 2.37s CPU 2.38s WALL ( 2790 calls) cdiaghg:inve : 1.65s CPU 1.60s WALL ( 2790 calls) cdiaghg:para : 3.18s CPU 3.09s WALL ( 5580 calls) Called by h_psi: h_psi:vloc : 141.40s CPU 142.67s WALL ( 2829 calls) h_psi:vnl : 28.37s CPU 28.61s WALL ( 2829 calls) add_vuspsi : 13.90s CPU 13.90s WALL ( 2829 calls) General routines calbec : 19.65s CPU 19.87s WALL ( 3609 calls) fft : 0.11s CPU 0.13s WALL ( 395 calls) fftw : 158.42s CPU 159.90s WALL ( 871604 calls) Parallel routines fft_scatter : 54.10s CPU 54.86s WALL ( 871999 calls) PWSCF : 5m34.07s CPU 5m39.67s WALL This run was terminated on: 20:21:14 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=