Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 5:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 27 7 2432 1061 167 Max 47 28 8 2441 1094 177 Sum 3377 1957 575 175473 77561 12509 bravais-lattice index = 14 lattice parameter (alat) = 15.9637 a.u. unit-cell volume = 1781.1532 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.963650 celldm(2)= 1.000000 celldm(3)= 0.859179 celldm(4)= 0.111461 celldm(5)= 0.111461 celldm(6)= 0.858370 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.858370 0.513031 0.000000 ) a(3) = ( 0.095765 0.026437 0.853416 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.673133 -0.060383 ) b(2) = ( 0.000000 1.949198 -0.060383 ) b(3) = ( 0.000000 0.000000 1.171762 ) 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 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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) Se 6.00 78.96000 Se( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 38 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 0.3905873), wk = 0.0266667 k( 3) = ( 0.0000000 0.3898396 -0.0120766), wk = 0.0266667 k( 4) = ( 0.0000000 0.3898396 0.3785107), wk = 0.0266667 k( 5) = ( 0.0000000 0.3898396 -0.4026639), wk = 0.0266667 k( 6) = ( 0.0000000 0.7796793 -0.0241532), wk = 0.0266667 k( 7) = ( 0.0000000 0.7796793 0.3664341), wk = 0.0266667 k( 8) = ( 0.0000000 0.7796793 -0.4147405), wk = 0.0266667 k( 9) = ( 0.2000000 -0.3346266 -0.0120766), wk = 0.0266667 k( 10) = ( 0.2000000 -0.3346266 0.3785107), wk = 0.0266667 k( 11) = ( 0.2000000 -0.3346266 -0.4026639), wk = 0.0266667 k( 12) = ( 0.2000000 0.0552131 -0.0241532), wk = 0.0266667 k( 13) = ( 0.2000000 0.0552131 0.3664341), wk = 0.0266667 k( 14) = ( 0.2000000 0.0552131 -0.4147405), wk = 0.0266667 k( 15) = ( 0.2000000 0.4450527 -0.0362298), wk = 0.0266667 k( 16) = ( 0.2000000 0.4450527 0.3543575), wk = 0.0266667 k( 17) = ( 0.2000000 0.4450527 -0.4268171), wk = 0.0266667 k( 18) = ( 0.2000000 -1.1143058 0.0120766), wk = 0.0266667 k( 19) = ( 0.2000000 -1.1143058 0.4026639), wk = 0.0266667 k( 20) = ( 0.2000000 -1.1143058 -0.3785107), wk = 0.0266667 k( 21) = ( 0.2000000 -0.7244662 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.7244662 0.3905873), wk = 0.0266667 k( 23) = ( 0.2000000 -0.7244662 -0.3905873), wk = 0.0266667 k( 24) = ( 0.4000000 -0.6692531 -0.0241532), wk = 0.0266667 k( 25) = ( 0.4000000 -0.6692531 0.3664341), wk = 0.0266667 k( 26) = ( 0.4000000 -0.6692531 -0.4147405), wk = 0.0266667 k( 27) = ( 0.4000000 -0.2794135 -0.0362298), wk = 0.0266667 k( 28) = ( 0.4000000 -0.2794135 0.3543575), wk = 0.0266667 k( 29) = ( 0.4000000 -0.2794135 -0.4268171), wk = 0.0266667 k( 30) = ( 0.4000000 0.1104261 -0.0483064), wk = 0.0266667 k( 31) = ( 0.4000000 0.1104261 0.3422809), wk = 0.0266667 k( 32) = ( 0.4000000 0.1104261 -0.4388937), wk = 0.0266667 k( 33) = ( 0.4000000 -1.4489324 0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -1.4489324 0.3905873), wk = 0.0266667 k( 35) = ( 0.4000000 -1.4489324 -0.3905873), wk = 0.0266667 k( 36) = ( 0.4000000 -1.0590928 -0.0120766), wk = 0.0266667 k( 37) = ( 0.4000000 -1.0590928 0.3785107), wk = 0.0266667 k( 38) = ( 0.4000000 -1.0590928 -0.4026639), wk = 0.0266667 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 = 0.0266667 k( 11) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0266667 k( 12) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0266667 k( 13) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0266667 k( 14) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0266667 k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0266667 k( 17) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0266667 k( 18) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 19) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0266667 k( 20) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 21) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0266667 k( 23) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0266667 k( 24) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0266667 k( 25) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0266667 k( 26) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0266667 k( 27) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 28) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0266667 k( 29) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0266667 k( 30) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0266667 k( 31) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0266667 k( 32) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0266667 k( 33) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 34) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0266667 k( 35) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0266667 k( 36) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0266667 k( 37) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0266667 k( 38) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0266667 Dense grid: 175473 G-vectors FFT dimensions: ( 96, 96, 80) Smooth grid: 77561 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 274, 96) NL pseudopotentials 0.58 Mb ( 137, 276) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.02 Mb ( 2440) G-vector shells 0.02 Mb ( 2251) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.61 Mb ( 274, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.81 Mb ( 276, 2, 96) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 79.99969, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 79.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 31.1 secs total energy = -334.76898302 Ry Harris-Foulkes estimate = -337.07853649 Ry estimated scf accuracy < 3.08266095 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 3.1 total cpu time spent up to now is 58.9 secs total energy = -335.31031271 Ry Harris-Foulkes estimate = -337.58832505 Ry estimated scf accuracy < 5.05677192 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 3.1 total cpu time spent up to now is 78.8 secs total energy = -336.24196533 Ry Harris-Foulkes estimate = -336.29843691 Ry estimated scf accuracy < 0.11794377 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.1 total cpu time spent up to now is 100.1 secs total energy = -336.27216216 Ry Harris-Foulkes estimate = -336.30963576 Ry estimated scf accuracy < 0.12809081 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.9 total cpu time spent up to now is 113.7 secs total energy = -336.28745234 Ry Harris-Foulkes estimate = -336.28983779 Ry estimated scf accuracy < 0.00453251 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.67E-06, avg # of iterations = 4.0 total cpu time spent up to now is 137.1 secs total energy = -336.29010727 Ry Harris-Foulkes estimate = -336.29089600 Ry estimated scf accuracy < 0.00194145 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 2.0 total cpu time spent up to now is 151.3 secs total energy = -336.29034285 Ry Harris-Foulkes estimate = -336.29040628 Ry estimated scf accuracy < 0.00022321 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-07, avg # of iterations = 4.0 total cpu time spent up to now is 172.5 secs total energy = -336.29042883 Ry Harris-Foulkes estimate = -336.29044087 Ry estimated scf accuracy < 0.00003095 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 187.7 secs total energy = -336.29043234 Ry Harris-Foulkes estimate = -336.29043310 Ry estimated scf accuracy < 0.00000179 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 4.0 total cpu time spent up to now is 213.4 secs total energy = -336.29043427 Ry Harris-Foulkes estimate = -336.29043518 Ry estimated scf accuracy < 0.00000278 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-09, avg # of iterations = 1.0 total cpu time spent up to now is 226.0 secs total energy = -336.29043430 Ry Harris-Foulkes estimate = -336.29043447 Ry estimated scf accuracy < 0.00000080 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 245.1 secs total energy = -336.29043449 Ry Harris-Foulkes estimate = -336.29043451 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.1 total cpu time spent up to now is 266.7 secs total energy = -336.29043450 Ry Harris-Foulkes estimate = -336.29043451 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-11, avg # of iterations = 1.0 total cpu time spent up to now is 279.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9723 PWs) bands (ev): -19.4907 -19.4907 -19.4072 -19.4072 -19.3814 -19.3814 -19.3764 -19.3764 -15.7736 -15.7736 -15.6825 -15.6825 -14.8594 -14.8594 -14.8334 -14.8334 -11.1728 -11.1728 -11.1153 -11.1153 -7.0588 -7.0588 -7.0574 -7.0574 -5.4769 -5.4769 -5.4764 -5.4764 -4.2444 -4.2444 -4.1350 -4.1350 -3.8198 -3.8198 -3.7826 -3.7826 -3.7264 -3.7264 -3.5860 -3.5860 -3.4900 -3.4900 -2.9471 -2.9471 -2.9451 -2.9451 -2.8094 -2.8094 -2.7579 -2.7579 -2.3471 -2.3471 -1.0764 -1.0764 -0.8809 -0.8809 -0.3167 -0.3167 -0.2064 -0.2064 -0.1653 -0.1653 -0.0484 -0.0484 0.1804 0.1804 0.2359 0.2359 0.4746 0.4746 0.4998 0.4998 0.5982 0.5982 0.7028 0.7028 1.7475 1.7475 2.4766 2.4766 4.8941 4.8941 4.9801 4.9801 5.0817 5.0817 5.2523 5.2523 5.8122 5.8122 6.0451 6.0451 6.1735 6.1735 6.6398 6.6398 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 0.0000 0.0000 0.0000 0.0000 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 0.3906 ( 9705 PWs) bands (ev): -19.4731 -19.4731 -19.4335 -19.4335 -19.3770 -19.3770 -19.3724 -19.3724 -15.7515 -15.7515 -15.7059 -15.7059 -14.8525 -14.8525 -14.8395 -14.8395 -11.1579 -11.1579 -11.1292 -11.1292 -7.0589 -7.0589 -7.0582 -7.0582 -5.4757 -5.4757 -5.4754 -5.4754 -4.2158 -4.2158 -4.1626 -4.1626 -3.7458 -3.7458 -3.7186 -3.7186 -3.6304 -3.6304 -3.6134 -3.6134 -3.5479 -3.5479 -3.2197 -3.2197 -2.9571 -2.9571 -2.8510 -2.8510 -2.5983 -2.5983 -2.4147 -2.4147 -0.9949 -0.9949 -0.8736 -0.8736 -0.3081 -0.3081 -0.2585 -0.2585 -0.0953 -0.0953 0.0288 0.0288 0.1531 0.1531 0.2292 0.2292 0.4163 0.4163 0.4218 0.4218 0.6526 0.6526 0.6965 0.6965 1.9360 1.9360 2.3047 2.3047 4.9184 4.9184 4.9549 4.9549 5.1371 5.1371 5.1920 5.1920 5.7629 5.7629 5.8746 5.8746 6.4265 6.4265 6.6449 6.6449 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 0.0000 0.0000 0.0000 0.0000 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 0.3898-0.0121 ( 9679 PWs) bands (ev): -19.4692 -19.4692 -19.3968 -19.3968 -19.3777 -19.3777 -19.3684 -19.3684 -15.7693 -15.7693 -15.6884 -15.6884 -14.8782 -14.8782 -14.8423 -14.8423 -11.2094 -11.2094 -11.1399 -11.1399 -7.1549 -7.1549 -7.1446 -7.1446 -5.6919 -5.6919 -5.6514 -5.6514 -4.1264 -4.1264 -4.0748 -4.0748 -4.0025 -4.0025 -3.8613 -3.8613 -3.7118 -3.7118 -3.5094 -3.5094 -3.2003 -3.2003 -2.9151 -2.9151 -2.8749 -2.8749 -2.8251 -2.8251 -2.6909 -2.6909 -2.4238 -2.4238 -1.1186 -1.1186 -0.8033 -0.8033 -0.3780 -0.3780 -0.2540 -0.2540 -0.0668 -0.0668 0.0993 0.0993 0.3175 0.3175 0.3842 0.3842 0.5479 0.5479 0.6149 0.6149 0.7766 0.7766 0.9247 0.9247 1.7174 1.7174 2.4683 2.4683 4.7347 4.7347 4.8162 4.8162 4.9853 4.9853 5.1985 5.1985 5.9929 5.9929 6.2481 6.2481 6.3498 6.3498 6.6486 6.6486 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 0.0000 0.0000 0.0000 0.0000 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 0.3898 0.3785 ( 9695 PWs) bands (ev): -19.4516 -19.4516 -19.4237 -19.4237 -19.3736 -19.3736 -19.3634 -19.3634 -15.7489 -15.7489 -15.7098 -15.7098 -14.8690 -14.8690 -14.8511 -14.8511 -11.1936 -11.1936 -11.1557 -11.1557 -7.1545 -7.1545 -7.1464 -7.1464 -5.6741 -5.6741 -5.6590 -5.6590 -4.1189 -4.1189 -4.0898 -4.0898 -4.0206 -4.0206 -3.9340 -3.9340 -3.4913 -3.4913 -3.4301 -3.4301 -3.2787 -3.2787 -3.1382 -3.1382 -2.8784 -2.8784 -2.8380 -2.8380 -2.5310 -2.5310 -2.5117 -2.5117 -1.0270 -1.0270 -0.8461 -0.8461 -0.3604 -0.3604 -0.3186 -0.3186 0.0241 0.0241 0.1057 0.1057 0.3332 0.3332 0.3696 0.3696 0.4990 0.4990 0.5711 0.5711 0.8389 0.8389 0.8949 0.8949 1.8709 1.8709 2.2549 2.2549 4.7576 4.7576 4.8398 4.8398 5.0185 5.0185 5.1712 5.1712 5.9741 5.9741 6.0830 6.0830 6.5881 6.5881 6.6433 6.6433 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 0.0000 0.0000 0.0000 0.0000 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 0.3898-0.4027 ( 9699 PWs) bands (ev): -19.4564 -19.4564 -19.4156 -19.4156 -19.3733 -19.3733 -19.3670 -19.3670 -15.7503 -15.7503 -15.7084 -15.7084 -14.8691 -14.8691 -14.8510 -14.8510 -11.1908 -11.1908 -11.1587 -11.1587 -7.1570 -7.1570 -7.1428 -7.1428 -5.6835 -5.6835 -5.6513 -5.6513 -4.1260 -4.1260 -4.0709 -4.0709 -4.0190 -4.0190 -3.9342 -3.9342 -3.5796 -3.5796 -3.3819 -3.3819 -3.2710 -3.2710 -3.1081 -3.1081 -2.8648 -2.8648 -2.8082 -2.8082 -2.6665 -2.6665 -2.4239 -2.4239 -1.0147 -1.0147 -0.8496 -0.8496 -0.4096 -0.4096 -0.2854 -0.2854 -0.0017 -0.0017 0.1363 0.1363 0.2736 0.2736 0.4272 0.4272 0.4760 0.4760 0.6180 0.6180 0.7648 0.7648 0.9409 0.9409 1.8727 1.8727 2.2577 2.2577 4.7765 4.7765 4.8200 4.8200 5.0504 5.0504 5.1377 5.1377 5.9687 5.9687 6.0922 6.0922 6.4911 6.4911 6.7453 6.7453 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 0.0000 0.0000 0.0000 0.0000 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 0.7797-0.0242 ( 9675 PWs) bands (ev): -19.4247 -19.4247 -19.3919 -19.3919 -19.3683 -19.3683 -19.3560 -19.3560 -15.7630 -15.7630 -15.6988 -15.6988 -14.9055 -14.9055 -14.8599 -14.8599 -11.2653 -11.2653 -11.1796 -11.1796 -7.2870 -7.2870 -7.2745 -7.2745 -5.9709 -5.9709 -5.9144 -5.9144 -4.1967 -4.1967 -4.1285 -4.1285 -3.9591 -3.9591 -3.9275 -3.9275 -3.4842 -3.4842 -3.2060 -3.2060 -3.1652 -3.1652 -2.9818 -2.9818 -2.8828 -2.8828 -2.8040 -2.8040 -2.5363 -2.5363 -2.4666 -2.4666 -1.0383 -1.0383 -0.8438 -0.8438 -0.4387 -0.4387 -0.2808 -0.2808 -0.0403 -0.0403 0.1181 0.1181 0.5801 0.5801 0.7093 0.7093 0.8676 0.8676 0.9113 0.9113 1.0763 1.0763 1.2445 1.2445 1.7025 1.7025 2.4384 2.4384 4.5632 4.5632 4.5957 4.5957 4.8170 4.8170 5.0456 5.0456 6.2614 6.2614 6.4636 6.4636 6.6145 6.6145 6.6643 6.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.7797 0.3664 ( 9707 PWs) bands (ev): -19.4119 -19.4119 -19.4055 -19.4055 -19.3698 -19.3698 -19.3537 -19.3537 -15.7470 -15.7470 -15.7153 -15.7153 -14.8938 -14.8938 -14.8716 -14.8716 -11.2462 -11.2462 -11.2004 -11.2004 -7.2943 -7.2943 -7.2676 -7.2676 -5.9561 -5.9561 -5.9138 -5.9138 -4.2434 -4.2434 -4.1953 -4.1953 -3.9646 -3.9646 -3.9134 -3.9134 -3.2869 -3.2869 -3.1948 -3.1948 -3.1725 -3.1725 -3.0917 -3.0917 -2.8893 -2.8893 -2.7430 -2.7430 -2.5332 -2.5332 -2.4651 -2.4651 -1.0229 -1.0229 -0.8687 -0.8687 -0.4668 -0.4668 -0.2926 -0.2926 -0.0010 -0.0010 0.0908 0.0908 0.5497 0.5497 0.7513 0.7513 0.8403 0.8403 0.9281 0.9281 1.0635 1.0635 1.2537 1.2537 1.8152 1.8152 2.1714 2.1714 4.5767 4.5767 4.6110 4.6110 4.9178 4.9178 5.0359 5.0359 6.2840 6.2840 6.3637 6.3637 6.6230 6.6230 6.8109 6.8109 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 0.0000 0.0000 0.0000 0.0000 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 0.7797-0.4147 ( 9691 PWs) bands (ev): -19.4222 -19.4222 -19.3852 -19.3852 -19.3786 -19.3786 -19.3549 -19.3549 -15.7474 -15.7474 -15.7149 -15.7149 -14.8944 -14.8944 -14.8709 -14.8709 -11.2445 -11.2445 -11.2023 -11.2023 -7.2968 -7.2968 -7.2641 -7.2641 -5.9632 -5.9632 -5.9084 -5.9084 -4.2431 -4.2431 -4.1865 -4.1865 -3.9683 -3.9683 -3.9095 -3.9095 -3.3849 -3.3849 -3.1619 -3.1619 -3.1367 -3.1367 -3.0686 -3.0686 -2.8752 -2.8752 -2.7514 -2.7514 -2.5277 -2.5277 -2.4728 -2.4728 -0.9814 -0.9814 -0.9047 -0.9047 -0.4999 -0.4999 -0.2728 -0.2728 -0.0245 -0.0245 0.1099 0.1099 0.5808 0.5808 0.7058 0.7058 0.8456 0.8456 0.9488 0.9488 1.0378 1.0378 1.2755 1.2755 1.7933 1.7933 2.1950 2.1950 4.5619 4.5619 4.6319 4.6319 4.9189 4.9189 5.0241 5.0241 6.2710 6.2710 6.4063 6.4063 6.6091 6.6091 6.7898 6.7898 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3346-0.0121 ( 9679 PWs) bands (ev): -19.4692 -19.4692 -19.3968 -19.3968 -19.3778 -19.3778 -19.3684 -19.3684 -15.7693 -15.7693 -15.6884 -15.6884 -14.8782 -14.8782 -14.8423 -14.8423 -11.2094 -11.2094 -11.1399 -11.1399 -7.1549 -7.1549 -7.1446 -7.1446 -5.6919 -5.6919 -5.6514 -5.6514 -4.1264 -4.1264 -4.0748 -4.0748 -4.0024 -4.0024 -3.8613 -3.8613 -3.7117 -3.7117 -3.5094 -3.5094 -3.2003 -3.2003 -2.9151 -2.9151 -2.8749 -2.8749 -2.8251 -2.8251 -2.6909 -2.6909 -2.4238 -2.4238 -1.1186 -1.1186 -0.8033 -0.8033 -0.3780 -0.3780 -0.2540 -0.2540 -0.0668 -0.0668 0.0993 0.0993 0.3175 0.3175 0.3842 0.3842 0.5479 0.5479 0.6149 0.6149 0.7766 0.7766 0.9247 0.9247 1.7174 1.7174 2.4683 2.4683 4.7347 4.7347 4.8162 4.8162 4.9853 4.9853 5.1985 5.1985 5.9929 5.9929 6.2481 6.2481 6.3498 6.3498 6.6486 6.6486 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3346 0.3785 ( 9695 PWs) bands (ev): -19.4516 -19.4516 -19.4237 -19.4237 -19.3736 -19.3736 -19.3634 -19.3634 -15.7489 -15.7489 -15.7098 -15.7098 -14.8690 -14.8690 -14.8511 -14.8511 -11.1936 -11.1936 -11.1557 -11.1557 -7.1545 -7.1545 -7.1464 -7.1464 -5.6741 -5.6741 -5.6590 -5.6590 -4.1189 -4.1189 -4.0898 -4.0898 -4.0206 -4.0206 -3.9340 -3.9340 -3.4913 -3.4913 -3.4301 -3.4301 -3.2787 -3.2787 -3.1382 -3.1382 -2.8784 -2.8784 -2.8380 -2.8380 -2.5310 -2.5310 -2.5116 -2.5116 -1.0270 -1.0270 -0.8461 -0.8461 -0.3604 -0.3604 -0.3186 -0.3186 0.0241 0.0241 0.1057 0.1057 0.3332 0.3332 0.3696 0.3696 0.4991 0.4991 0.5711 0.5711 0.8389 0.8389 0.8949 0.8949 1.8709 1.8709 2.2549 2.2549 4.7576 4.7576 4.8398 4.8398 5.0185 5.0185 5.1712 5.1712 5.9741 5.9741 6.0830 6.0830 6.5881 6.5881 6.6433 6.6433 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.3346-0.4027 ( 9699 PWs) bands (ev): -19.4564 -19.4564 -19.4156 -19.4156 -19.3732 -19.3732 -19.3670 -19.3670 -15.7503 -15.7503 -15.7084 -15.7084 -14.8691 -14.8691 -14.8510 -14.8510 -11.1908 -11.1908 -11.1587 -11.1587 -7.1570 -7.1570 -7.1428 -7.1428 -5.6835 -5.6835 -5.6513 -5.6513 -4.1260 -4.1260 -4.0709 -4.0709 -4.0190 -4.0190 -3.9342 -3.9342 -3.5796 -3.5796 -3.3820 -3.3820 -3.2710 -3.2710 -3.1081 -3.1081 -2.8648 -2.8648 -2.8082 -2.8082 -2.6665 -2.6665 -2.4239 -2.4239 -1.0147 -1.0147 -0.8496 -0.8496 -0.4096 -0.4096 -0.2854 -0.2854 -0.0017 -0.0017 0.1363 0.1363 0.2736 0.2736 0.4272 0.4272 0.4760 0.4760 0.6180 0.6180 0.7648 0.7648 0.9409 0.9409 1.8727 1.8727 2.2577 2.2577 4.7765 4.7765 4.8200 4.8200 5.0504 5.0504 5.1377 5.1377 5.9687 5.9687 6.0922 6.0922 6.4911 6.4911 6.7453 6.7453 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 0.0000 0.0000 0.0000 0.0000 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 0.0552-0.0242 ( 9698 PWs) bands (ev): -19.4824 -19.4824 -19.4053 -19.4053 -19.3903 -19.3903 -19.3782 -19.3782 -15.7736 -15.7736 -15.6854 -15.6854 -14.8561 -14.8561 -14.8290 -14.8290 -11.1819 -11.1819 -11.1193 -11.1193 -7.0362 -7.0362 -7.0277 -7.0277 -5.5310 -5.5310 -5.5204 -5.5204 -4.2100 -4.2100 -4.1510 -4.1510 -3.9311 -3.9311 -3.7535 -3.7535 -3.6366 -3.6366 -3.4974 -3.4974 -3.4768 -3.4768 -3.0183 -3.0183 -2.9518 -2.9518 -2.7903 -2.7903 -2.6177 -2.6177 -2.4363 -2.4363 -1.1597 -1.1597 -0.8557 -0.8557 -0.3766 -0.3766 -0.3314 -0.3314 -0.0774 -0.0774 -0.0044 -0.0044 0.1747 0.1747 0.2164 0.2164 0.4107 0.4107 0.4306 0.4306 0.7112 0.7112 0.7464 0.7464 1.7726 1.7726 2.5357 2.5357 4.7530 4.7530 4.8421 4.8421 5.2154 5.2154 5.3505 5.3505 5.8037 5.8037 6.0532 6.0532 6.3378 6.3378 6.5679 6.5679 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 0.0000 0.0000 0.0000 0.0000 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 0.0552 0.3664 ( 9695 PWs) bands (ev): -19.4616 -19.4616 -19.4348 -19.4348 -19.3892 -19.3892 -19.3709 -19.3709 -15.7504 -15.7504 -15.7098 -15.7098 -14.8499 -14.8499 -14.8346 -14.8346 -11.1688 -11.1688 -11.1315 -11.1315 -7.0380 -7.0380 -7.0266 -7.0266 -5.5296 -5.5296 -5.5195 -5.5195 -4.1925 -4.1925 -4.1667 -4.1667 -3.8831 -3.8831 -3.6982 -3.6982 -3.6374 -3.6374 -3.4365 -3.4365 -3.4180 -3.4180 -3.2461 -3.2461 -3.0081 -3.0081 -2.8573 -2.8573 -2.5727 -2.5727 -2.4457 -2.4457 -1.0508 -1.0508 -0.8712 -0.8712 -0.3958 -0.3958 -0.3617 -0.3617 0.0173 0.0173 0.0890 0.0890 0.1566 0.1566 0.1871 0.1871 0.2975 0.2975 0.4499 0.4499 0.6689 0.6689 0.7749 0.7749 1.9549 1.9549 2.3722 2.3722 4.7402 4.7402 4.8854 4.8854 5.1825 5.1825 5.3504 5.3504 5.7687 5.7687 5.8885 5.8885 6.5192 6.5192 6.6282 6.6282 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 0.0000 0.0000 0.0000 0.0000 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 0.0552-0.4147 ( 9689 PWs) bands (ev): -19.4697 -19.4697 -19.4213 -19.4213 -19.3850 -19.3850 -19.3806 -19.3806 -15.7538 -15.7538 -15.7063 -15.7063 -14.8482 -14.8482 -14.8364 -14.8364 -11.1630 -11.1630 -11.1375 -11.1375 -7.0329 -7.0329 -7.0300 -7.0300 -5.5268 -5.5268 -5.5243 -5.5243 -4.2219 -4.2219 -4.1426 -4.1426 -3.7770 -3.7770 -3.7368 -3.7368 -3.6803 -3.6803 -3.5919 -3.5919 -3.3963 -3.3963 -3.1160 -3.1160 -2.9255 -2.9255 -2.8686 -2.8686 -2.7179 -2.7179 -2.3776 -2.3776 -1.0521 -1.0521 -0.8578 -0.8578 -0.4321 -0.4321 -0.3713 -0.3713 -0.0017 -0.0017 0.0713 0.0713 0.1889 0.1889 0.2457 0.2457 0.2758 0.2758 0.4374 0.4374 0.6498 0.6498 0.7924 0.7924 1.9909 1.9909 2.3427 2.3427 4.7885 4.7885 4.8319 4.8319 5.2395 5.2395 5.2989 5.2989 5.7642 5.7642 5.8877 5.8877 6.4281 6.4281 6.7325 6.7325 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 0.0000 0.0000 0.0000 0.0000 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 0.4451-0.0362 ( 9695 PWs) bands (ev): -19.4548 -19.4548 -19.3981 -19.3981 -19.3885 -19.3885 -19.3714 -19.3714 -15.7700 -15.7700 -15.6918 -15.6918 -14.8725 -14.8725 -14.8375 -14.8375 -11.2212 -11.2212 -11.1452 -11.1452 -7.1268 -7.1268 -7.1085 -7.1085 -5.7443 -5.7443 -5.7051 -5.7051 -4.1143 -4.1143 -4.0472 -4.0472 -3.9746 -3.9746 -3.8815 -3.8815 -3.8060 -3.8060 -3.3954 -3.3954 -3.1718 -3.1718 -2.9208 -2.9208 -2.8418 -2.8418 -2.8167 -2.8167 -2.5604 -2.5604 -2.5148 -2.5148 -1.1840 -1.1840 -0.8466 -0.8466 -0.4945 -0.4945 -0.3411 -0.3411 -0.0296 -0.0296 0.0847 0.0847 0.2803 0.2803 0.4199 0.4199 0.5320 0.5320 0.5867 0.5867 0.8965 0.8965 0.9674 0.9674 1.7614 1.7614 2.5378 2.5378 4.6003 4.6003 4.6870 4.6870 5.1199 5.1199 5.2717 5.2717 5.9773 5.9773 6.2463 6.2463 6.5036 6.5036 6.6157 6.6157 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 0.0000 0.0000 0.0000 0.0000 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 0.4451 0.3544 ( 9696 PWs) bands (ev): -19.4354 -19.4354 -19.4209 -19.4209 -19.3903 -19.3903 -19.3666 -19.3666 -15.7498 -15.7498 -15.7129 -15.7129 -14.8635 -14.8635 -14.8461 -14.8461 -11.2051 -11.2051 -11.1615 -11.1615 -7.1304 -7.1304 -7.1047 -7.1047 -5.7405 -5.7405 -5.7007 -5.7007 -4.1405 -4.1405 -4.0491 -4.0491 -4.0185 -4.0185 -3.9399 -3.9399 -3.5442 -3.5442 -3.3019 -3.3019 -3.2839 -3.2839 -3.0628 -3.0628 -2.8669 -2.8669 -2.8200 -2.8200 -2.6142 -2.6142 -2.4549 -2.4549 -1.0814 -1.0814 -0.8822 -0.8822 -0.5110 -0.5110 -0.3856 -0.3856 0.0533 0.0533 0.0991 0.0991 0.2697 0.2697 0.4199 0.4199 0.5131 0.5131 0.5614 0.5614 0.8594 0.8594 0.9998 0.9998 1.9286 1.9286 2.3217 2.3217 4.6204 4.6204 4.6925 4.6925 5.1468 5.1468 5.2735 5.2735 5.9770 5.9770 6.0911 6.0911 6.5218 6.5218 6.7957 6.7957 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 0.0000 0.0000 0.0000 0.0000 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 0.4451-0.4268 ( 9687 PWs) bands (ev): -19.4470 -19.4470 -19.4003 -19.4003 -19.3884 -19.3884 -19.3774 -19.3774 -15.7520 -15.7520 -15.7107 -15.7107 -14.8636 -14.8636 -14.8460 -14.8460 -11.2001 -11.2001 -11.1668 -11.1668 -7.1221 -7.1221 -7.1112 -7.1112 -5.7308 -5.7308 -5.7135 -5.7135 -4.1108 -4.1108 -4.0834 -4.0834 -3.9771 -3.9771 -3.9478 -3.9478 -3.6376 -3.6376 -3.3106 -3.3106 -3.2444 -3.2444 -3.0382 -3.0382 -2.8465 -2.8465 -2.7601 -2.7601 -2.6819 -2.6819 -2.4451 -2.4451 -1.0697 -1.0697 -0.8833 -0.8833 -0.5193 -0.5193 -0.4246 -0.4246 0.0199 0.0199 0.1314 0.1314 0.3393 0.3393 0.3689 0.3689 0.4892 0.4892 0.5760 0.5760 0.8748 0.8748 0.9984 0.9984 1.9282 1.9282 2.3275 2.3275 4.6493 4.6493 4.6706 4.6706 5.1687 5.1687 5.2412 5.2412 5.9656 5.9656 6.1060 6.1060 6.5690 6.5690 6.7196 6.7196 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-1.1143 0.0121 ( 9671 PWs) bands (ev): -19.4099 -19.4099 -19.4004 -19.4004 -19.3766 -19.3766 -19.3543 -19.3543 -15.7638 -15.7638 -15.6998 -15.6998 -14.9027 -14.9027 -14.8584 -14.8584 -11.2700 -11.2700 -11.1813 -11.1813 -7.2856 -7.2856 -7.2537 -7.2537 -6.0023 -6.0023 -5.9148 -5.9148 -4.2001 -4.2001 -4.1109 -4.1109 -3.9834 -3.9834 -3.8920 -3.8920 -3.5488 -3.5488 -3.1596 -3.1596 -3.1364 -3.1364 -2.9678 -2.9678 -2.9537 -2.9537 -2.7122 -2.7122 -2.5574 -2.5574 -2.4397 -2.4397 -1.0401 -1.0401 -0.9016 -0.9016 -0.5406 -0.5406 -0.2372 -0.2372 -0.0657 -0.0657 0.1132 0.1132 0.5235 0.5235 0.7588 0.7588 0.8747 0.8747 0.9589 0.9589 1.0735 1.0735 1.2691 1.2691 1.7270 1.7270 2.4568 2.4568 4.5257 4.5257 4.5531 4.5531 4.8631 4.8631 5.0614 5.0614 6.2595 6.2595 6.4249 6.4249 6.5423 6.5423 6.8108 6.8108 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-1.1143 0.4027 ( 9700 PWs) bands (ev): -19.4072 -19.4072 -19.3960 -19.3960 -19.3819 -19.3819 -19.3562 -19.3562 -15.7480 -15.7480 -15.7162 -15.7162 -14.8915 -14.8915 -14.8696 -14.8696 -11.2499 -11.2499 -11.2033 -11.2033 -7.2861 -7.2861 -7.2525 -7.2525 -5.9845 -5.9845 -5.9193 -5.9193 -4.2484 -4.2484 -4.1838 -4.1838 -3.9714 -3.9714 -3.8956 -3.8956 -3.3475 -3.3475 -3.1799 -3.1799 -3.1365 -3.1365 -3.0758 -3.0758 -2.8894 -2.8894 -2.7097 -2.7097 -2.5286 -2.5286 -2.4526 -2.4526 -1.0206 -1.0206 -0.9175 -0.9175 -0.5437 -0.5437 -0.3092 -0.3092 -0.0019 -0.0019 0.0757 0.0757 0.5413 0.5413 0.7280 0.7280 0.8806 0.8806 0.9615 0.9615 1.0752 1.0752 1.2808 1.2808 1.8373 1.8373 2.1991 2.1991 4.5331 4.5331 4.5609 4.5609 4.9695 4.9695 5.0563 5.0563 6.2883 6.2883 6.3746 6.3746 6.5621 6.5621 6.8523 6.8523 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-1.1143-0.3785 ( 9693 PWs) bands (ev): -19.4114 -19.4114 -19.3953 -19.3953 -19.3694 -19.3694 -19.3651 -19.3651 -15.7482 -15.7482 -15.7159 -15.7159 -14.8918 -14.8918 -14.8692 -14.8692 -11.2481 -11.2481 -11.2053 -11.2053 -7.2729 -7.2729 -7.2656 -7.2656 -5.9666 -5.9666 -5.9384 -5.9384 -4.2189 -4.2189 -4.2073 -4.2073 -3.9496 -3.9496 -3.9213 -3.9213 -3.3943 -3.3943 -3.1629 -3.1629 -3.1259 -3.1259 -3.0646 -3.0646 -2.8275 -2.8275 -2.7702 -2.7702 -2.5098 -2.5098 -2.4623 -2.4623 -0.9944 -0.9944 -0.9420 -0.9420 -0.4847 -0.4847 -0.3944 -0.3944 -0.0255 -0.0255 0.1042 0.1042 0.5894 0.5894 0.6745 0.6745 0.8981 0.8981 0.9299 0.9299 1.1577 1.1577 1.2363 1.2363 1.8226 1.8226 2.2132 2.2132 4.5309 4.5309 4.5640 4.5640 4.9619 4.9619 5.0611 5.0611 6.2771 6.2771 6.3919 6.3919 6.6593 6.6593 6.7240 6.7240 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.7245-0.0000 ( 9677 PWs) bands (ev): -19.4310 -19.4310 -19.3799 -19.3799 -19.3781 -19.3781 -19.3517 -19.3517 -15.7625 -15.7625 -15.6982 -15.6982 -14.9072 -14.9072 -14.8608 -14.8608 -11.2628 -11.2628 -11.1781 -11.1781 -7.3018 -7.3018 -7.2726 -7.2726 -5.9762 -5.9762 -5.8891 -5.8891 -4.2290 -4.2290 -4.0907 -4.0907 -3.9906 -3.9906 -3.9129 -3.9129 -3.4148 -3.4148 -3.2695 -3.2695 -3.1732 -3.1732 -2.9988 -2.9988 -2.9217 -2.9217 -2.7562 -2.7562 -2.5446 -2.5446 -2.4835 -2.4835 -1.0406 -1.0406 -0.8055 -0.8055 -0.4343 -0.4343 -0.1828 -0.1828 -0.0574 -0.0574 0.0946 0.0946 0.5791 0.5791 0.6928 0.6928 0.8607 0.8607 0.9477 0.9477 1.0111 1.0111 1.2459 1.2459 1.6901 1.6901 2.4248 2.4248 4.5775 4.5775 4.6665 4.6665 4.7467 4.7467 5.0425 5.0425 6.2617 6.2617 6.4831 6.4831 6.5361 6.5361 6.7332 6.7332 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.7245 0.3906 ( 9712 PWs) bands (ev): -19.4216 -19.4216 -19.3999 -19.3999 -19.3643 -19.3643 -19.3549 -19.3549 -15.7467 -15.7467 -15.7146 -15.7146 -14.8956 -14.8956 -14.8724 -14.8724 -11.2425 -11.2425 -11.2001 -11.2001 -7.2950 -7.2950 -7.2805 -7.2805 -5.9467 -5.9467 -5.9032 -5.9032 -4.2512 -4.2512 -4.1819 -4.1819 -3.9619 -3.9619 -3.9267 -3.9267 -3.3085 -3.3085 -3.2063 -3.2063 -3.1444 -3.1444 -3.1167 -3.1167 -2.8391 -2.8391 -2.7852 -2.7852 -2.5187 -2.5187 -2.4933 -2.4933 -0.9987 -0.9987 -0.8679 -0.8679 -0.4093 -0.4093 -0.2806 -0.2806 -0.0064 -0.0064 0.0761 0.0761 0.6011 0.6011 0.6688 0.6688 0.8560 0.8560 0.9389 0.9389 1.0902 1.0902 1.2019 1.2019 1.7896 1.7896 2.1640 2.1640 4.6095 4.6095 4.6603 4.6603 4.8752 4.8752 5.0058 5.0058 6.2752 6.2752 6.3762 6.3762 6.6721 6.6721 6.7675 6.7675 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.7245-0.3906 ( 9712 PWs) bands (ev): -19.4216 -19.4216 -19.4000 -19.4000 -19.3643 -19.3643 -19.3549 -19.3549 -15.7467 -15.7467 -15.7146 -15.7146 -14.8956 -14.8956 -14.8724 -14.8724 -11.2425 -11.2425 -11.2001 -11.2001 -7.2950 -7.2950 -7.2805 -7.2805 -5.9467 -5.9467 -5.9032 -5.9032 -4.2512 -4.2512 -4.1819 -4.1819 -3.9619 -3.9619 -3.9267 -3.9267 -3.3085 -3.3085 -3.2063 -3.2063 -3.1444 -3.1444 -3.1167 -3.1167 -2.8391 -2.8391 -2.7852 -2.7852 -2.5187 -2.5187 -2.4933 -2.4933 -0.9987 -0.9987 -0.8679 -0.8679 -0.4093 -0.4093 -0.2806 -0.2806 -0.0064 -0.0064 0.0761 0.0761 0.6011 0.6011 0.6688 0.6688 0.8560 0.8560 0.9389 0.9389 1.0902 1.0902 1.2019 1.2019 1.7896 1.7896 2.1640 2.1640 4.6095 4.6095 4.6603 4.6603 4.8752 4.8752 5.0058 5.0058 6.2752 6.2752 6.3762 6.3762 6.6721 6.6721 6.7675 6.7675 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.6693-0.0242 ( 9675 PWs) bands (ev): -19.4248 -19.4248 -19.3919 -19.3919 -19.3684 -19.3684 -19.3559 -19.3559 -15.7630 -15.7630 -15.6988 -15.6988 -14.9055 -14.9055 -14.8599 -14.8599 -11.2653 -11.2653 -11.1796 -11.1796 -7.2870 -7.2870 -7.2745 -7.2745 -5.9709 -5.9709 -5.9144 -5.9144 -4.1967 -4.1967 -4.1285 -4.1285 -3.9591 -3.9591 -3.9275 -3.9275 -3.4842 -3.4842 -3.2060 -3.2060 -3.1652 -3.1652 -2.9817 -2.9817 -2.8828 -2.8828 -2.8039 -2.8039 -2.5363 -2.5363 -2.4665 -2.4665 -1.0383 -1.0383 -0.8438 -0.8438 -0.4387 -0.4387 -0.2808 -0.2808 -0.0403 -0.0403 0.1181 0.1181 0.5801 0.5801 0.7093 0.7093 0.8676 0.8676 0.9113 0.9113 1.0763 1.0763 1.2445 1.2445 1.7025 1.7025 2.4384 2.4384 4.5632 4.5632 4.5956 4.5956 4.8170 4.8170 5.0456 5.0456 6.2614 6.2614 6.4636 6.4636 6.6145 6.6145 6.6643 6.6643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.6693 0.3664 ( 9707 PWs) bands (ev): -19.4119 -19.4119 -19.4054 -19.4054 -19.3698 -19.3698 -19.3537 -19.3537 -15.7470 -15.7470 -15.7153 -15.7153 -14.8938 -14.8938 -14.8716 -14.8716 -11.2462 -11.2462 -11.2004 -11.2004 -7.2943 -7.2943 -7.2676 -7.2676 -5.9561 -5.9561 -5.9138 -5.9138 -4.2434 -4.2434 -4.1953 -4.1953 -3.9646 -3.9646 -3.9134 -3.9134 -3.2869 -3.2869 -3.1948 -3.1948 -3.1726 -3.1726 -3.0917 -3.0917 -2.8893 -2.8893 -2.7430 -2.7430 -2.5333 -2.5333 -2.4651 -2.4651 -1.0229 -1.0229 -0.8687 -0.8687 -0.4668 -0.4668 -0.2926 -0.2926 -0.0010 -0.0010 0.0908 0.0908 0.5497 0.5497 0.7513 0.7513 0.8403 0.8403 0.9281 0.9281 1.0635 1.0635 1.2537 1.2537 1.8152 1.8152 2.1714 2.1714 4.5767 4.5767 4.6110 4.6110 4.9178 4.9178 5.0359 5.0359 6.2840 6.2840 6.3637 6.3637 6.6230 6.6230 6.8109 6.8109 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.6693-0.4147 ( 9691 PWs) bands (ev): -19.4222 -19.4222 -19.3852 -19.3852 -19.3786 -19.3786 -19.3549 -19.3549 -15.7474 -15.7474 -15.7149 -15.7149 -14.8944 -14.8944 -14.8709 -14.8709 -11.2445 -11.2445 -11.2023 -11.2023 -7.2968 -7.2968 -7.2641 -7.2641 -5.9632 -5.9632 -5.9084 -5.9084 -4.2431 -4.2431 -4.1865 -4.1865 -3.9683 -3.9683 -3.9095 -3.9095 -3.3849 -3.3849 -3.1619 -3.1619 -3.1367 -3.1367 -3.0686 -3.0686 -2.8752 -2.8752 -2.7514 -2.7514 -2.5277 -2.5277 -2.4727 -2.4727 -0.9814 -0.9814 -0.9047 -0.9047 -0.4999 -0.4999 -0.2728 -0.2728 -0.0244 -0.0244 0.1099 0.1099 0.5808 0.5808 0.7058 0.7058 0.8456 0.8456 0.9488 0.9488 1.0378 1.0378 1.2755 1.2755 1.7933 1.7933 2.1950 2.1950 4.5619 4.5619 4.6319 4.6319 4.9189 4.9189 5.0241 5.0241 6.2710 6.2710 6.4063 6.4063 6.6091 6.6091 6.7898 6.7898 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2794-0.0362 ( 9695 PWs) bands (ev): -19.4549 -19.4549 -19.3981 -19.3981 -19.3886 -19.3886 -19.3714 -19.3714 -15.7700 -15.7700 -15.6918 -15.6918 -14.8725 -14.8725 -14.8375 -14.8375 -11.2212 -11.2212 -11.1452 -11.1452 -7.1268 -7.1268 -7.1085 -7.1085 -5.7443 -5.7443 -5.7051 -5.7051 -4.1143 -4.1143 -4.0472 -4.0472 -3.9746 -3.9746 -3.8815 -3.8815 -3.8060 -3.8060 -3.3954 -3.3954 -3.1718 -3.1718 -2.9208 -2.9208 -2.8418 -2.8418 -2.8167 -2.8167 -2.5604 -2.5604 -2.5148 -2.5148 -1.1840 -1.1840 -0.8466 -0.8466 -0.4945 -0.4945 -0.3411 -0.3411 -0.0296 -0.0296 0.0847 0.0847 0.2803 0.2803 0.4199 0.4199 0.5320 0.5320 0.5867 0.5867 0.8964 0.8964 0.9674 0.9674 1.7614 1.7614 2.5378 2.5378 4.6003 4.6003 4.6870 4.6870 5.1199 5.1199 5.2717 5.2717 5.9773 5.9773 6.2463 6.2463 6.5036 6.5036 6.6157 6.6157 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2794 0.3544 ( 9696 PWs) bands (ev): -19.4354 -19.4354 -19.4208 -19.4208 -19.3903 -19.3903 -19.3666 -19.3666 -15.7498 -15.7498 -15.7129 -15.7129 -14.8635 -14.8635 -14.8461 -14.8461 -11.2051 -11.2051 -11.1615 -11.1615 -7.1304 -7.1304 -7.1047 -7.1047 -5.7405 -5.7405 -5.7007 -5.7007 -4.1405 -4.1405 -4.0491 -4.0491 -4.0184 -4.0184 -3.9399 -3.9399 -3.5442 -3.5442 -3.3019 -3.3019 -3.2839 -3.2839 -3.0628 -3.0628 -2.8669 -2.8669 -2.8200 -2.8200 -2.6142 -2.6142 -2.4549 -2.4549 -1.0814 -1.0814 -0.8822 -0.8822 -0.5110 -0.5110 -0.3856 -0.3856 0.0533 0.0533 0.0991 0.0991 0.2697 0.2697 0.4199 0.4199 0.5131 0.5131 0.5614 0.5614 0.8594 0.8594 0.9998 0.9998 1.9286 1.9286 2.3217 2.3217 4.6204 4.6204 4.6925 4.6925 5.1468 5.1468 5.2735 5.2735 5.9770 5.9770 6.0911 6.0911 6.5218 6.5218 6.7957 6.7957 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.2794-0.4268 ( 9687 PWs) bands (ev): -19.4470 -19.4470 -19.4003 -19.4003 -19.3884 -19.3884 -19.3774 -19.3774 -15.7520 -15.7520 -15.7107 -15.7107 -14.8636 -14.8636 -14.8460 -14.8460 -11.2001 -11.2001 -11.1668 -11.1668 -7.1221 -7.1221 -7.1112 -7.1112 -5.7308 -5.7308 -5.7135 -5.7135 -4.1108 -4.1108 -4.0834 -4.0834 -3.9771 -3.9771 -3.9478 -3.9478 -3.6376 -3.6376 -3.3106 -3.3106 -3.2444 -3.2444 -3.0382 -3.0382 -2.8465 -2.8465 -2.7601 -2.7601 -2.6819 -2.6819 -2.4451 -2.4451 -1.0697 -1.0697 -0.8833 -0.8833 -0.5192 -0.5192 -0.4246 -0.4246 0.0199 0.0199 0.1314 0.1314 0.3393 0.3393 0.3689 0.3689 0.4893 0.4893 0.5760 0.5760 0.8748 0.8748 0.9984 0.9984 1.9282 1.9282 2.3275 2.3275 4.6493 4.6493 4.6706 4.6706 5.1687 5.1687 5.2412 5.2412 5.9656 5.9656 6.1060 6.1060 6.5690 6.5690 6.7196 6.7196 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 0.0000 0.0000 0.0000 0.0000 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 0.1104-0.0483 ( 9676 PWs) bands (ev): -19.4639 -19.4639 -19.4098 -19.4098 -19.4016 -19.4016 -19.3819 -19.3819 -15.7735 -15.7735 -15.6901 -15.6901 -14.8507 -14.8507 -14.8220 -14.8220 -11.1967 -11.1967 -11.1256 -11.1256 -6.9976 -6.9976 -6.9768 -6.9768 -5.6186 -5.6186 -5.5911 -5.5911 -4.1670 -4.1670 -4.1546 -4.1546 -3.9828 -3.9828 -3.7465 -3.7465 -3.6710 -3.6710 -3.4754 -3.4754 -3.2626 -3.2626 -2.9554 -2.9554 -2.9341 -2.9341 -2.8001 -2.8001 -2.6203 -2.6203 -2.5093 -2.5093 -1.3073 -1.3073 -0.8090 -0.8090 -0.4714 -0.4714 -0.3338 -0.3338 -0.0593 -0.0593 -0.0148 -0.0148 0.1194 0.1194 0.1631 0.1631 0.3731 0.3731 0.4681 0.4681 0.7707 0.7707 0.7931 0.7931 1.8212 1.8212 2.6377 2.6377 4.5797 4.5797 4.7264 4.7264 5.3230 5.3230 5.4492 5.4492 5.7884 5.7884 6.0755 6.0755 6.4638 6.4638 6.6491 6.6491 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 0.0000 0.0000 0.0000 0.0000 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 0.1104 0.3423 ( 9703 PWs) bands (ev): -19.4450 -19.4450 -19.4247 -19.4247 -19.4066 -19.4066 -19.3813 -19.3813 -15.7521 -15.7521 -15.7125 -15.7125 -14.8438 -14.8438 -14.8283 -14.8283 -11.1805 -11.1805 -11.1413 -11.1413 -6.9939 -6.9939 -6.9790 -6.9790 -5.6129 -5.6129 -5.5964 -5.5964 -4.1819 -4.1819 -4.1608 -4.1608 -3.8858 -3.8858 -3.7271 -3.7271 -3.6699 -3.6699 -3.3897 -3.3897 -3.3465 -3.3465 -3.0240 -3.0240 -2.9357 -2.9357 -2.8729 -2.8729 -2.7033 -2.7033 -2.4756 -2.4756 -1.1699 -1.1699 -0.8857 -0.8857 -0.4749 -0.4749 -0.3902 -0.3902 -0.0009 -0.0009 0.0774 0.0774 0.1501 0.1501 0.1901 0.1901 0.3518 0.3518 0.3590 0.3590 0.7504 0.7504 0.8104 0.8104 2.0273 2.0273 2.4570 2.4570 4.6059 4.6059 4.7239 4.7239 5.3235 5.3235 5.4287 5.4287 5.7727 5.7727 5.9087 5.9087 6.5214 6.5214 6.7849 6.7849 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 0.0000 0.0000 0.0000 0.0000 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 0.1104-0.4389 ( 9675 PWs) bands (ev): -19.4536 -19.4536 -19.4099 -19.4099 -19.3976 -19.3976 -19.3965 -19.3965 -15.7541 -15.7541 -15.7104 -15.7104 -14.8428 -14.8428 -14.8294 -14.8294 -11.1770 -11.1770 -11.1450 -11.1450 -6.9887 -6.9887 -6.9829 -6.9829 -5.6107 -5.6107 -5.5998 -5.5998 -4.1941 -4.1941 -4.1562 -4.1562 -3.8353 -3.8353 -3.7567 -3.7567 -3.6294 -3.6294 -3.5276 -3.5276 -3.3228 -3.3228 -3.0382 -3.0382 -2.8612 -2.8612 -2.8236 -2.8236 -2.6656 -2.6656 -2.5570 -2.5570 -1.1668 -1.1668 -0.8834 -0.8834 -0.5133 -0.5133 -0.3877 -0.3877 0.0432 0.0432 0.0528 0.0528 0.1689 0.1689 0.2056 0.2056 0.2773 0.2773 0.3996 0.3996 0.7585 0.7585 0.8044 0.8044 2.0487 2.0487 2.4385 2.4385 4.6448 4.6448 4.6867 4.6867 5.3717 5.3717 5.3806 5.3806 5.7702 5.7702 5.9066 5.9066 6.6337 6.6337 6.6505 6.6505 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.4489 0.0000 ( 9676 PWs) bands (ev): -19.4408 -19.4408 -19.4061 -19.4061 -19.3948 -19.3948 -19.3718 -19.3718 -15.7704 -15.7704 -15.6939 -15.6939 -14.8690 -14.8690 -14.8345 -14.8345 -11.2286 -11.2286 -11.1483 -11.1483 -7.1130 -7.1130 -7.0806 -7.0806 -5.7905 -5.7905 -5.7248 -5.7248 -4.1082 -4.1082 -4.0290 -4.0290 -3.9691 -3.9691 -3.8718 -3.8718 -3.8522 -3.8522 -3.3674 -3.3674 -3.1393 -3.1393 -2.9001 -2.9001 -2.8088 -2.8088 -2.7952 -2.7952 -2.5884 -2.5884 -2.5061 -2.5061 -1.2534 -1.2534 -0.8500 -0.8500 -0.5876 -0.5876 -0.2969 -0.2969 -0.0670 -0.0670 0.0685 0.0685 0.2441 0.2441 0.4053 0.4053 0.5482 0.5482 0.6338 0.6338 0.9029 0.9029 1.0054 1.0054 1.7944 1.7944 2.5844 2.5844 4.5222 4.5222 4.6375 4.6375 5.1740 5.1740 5.3078 5.3078 5.9670 5.9670 6.2487 6.2487 6.4537 6.4537 6.7781 6.7781 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.4489 0.3906 ( 9688 PWs) bands (ev): -19.4300 -19.4300 -19.4087 -19.4087 -19.3952 -19.3952 -19.3797 -19.3797 -15.7517 -15.7517 -15.7135 -15.7135 -14.8602 -14.8602 -14.8430 -14.8430 -11.2088 -11.2088 -11.1687 -11.1687 -7.1039 -7.1039 -7.0876 -7.0876 -5.7716 -5.7716 -5.7391 -5.7391 -4.1134 -4.1134 -4.0752 -4.0752 -3.9862 -3.9862 -3.9449 -3.9449 -3.6076 -3.6076 -3.2987 -3.2987 -3.2427 -3.2427 -3.0146 -3.0146 -2.8014 -2.8014 -2.7915 -2.7915 -2.5769 -2.5769 -2.5285 -2.5285 -1.1355 -1.1355 -0.9123 -0.9123 -0.5709 -0.5709 -0.4160 -0.4160 0.0101 0.0101 0.0862 0.0862 0.3125 0.3125 0.3999 0.3999 0.5154 0.5154 0.5675 0.5675 0.9429 0.9429 0.9921 0.9921 1.9674 1.9674 2.3701 2.3701 4.5601 4.5601 4.6190 4.6190 5.2290 5.2290 5.2858 5.2858 5.9717 5.9717 6.1035 6.1035 6.5805 6.5805 6.7663 6.7663 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.4489-0.3906 ( 9688 PWs) bands (ev): -19.4300 -19.4300 -19.4087 -19.4087 -19.3952 -19.3952 -19.3797 -19.3797 -15.7517 -15.7517 -15.7135 -15.7135 -14.8602 -14.8602 -14.8430 -14.8430 -11.2088 -11.2088 -11.1687 -11.1687 -7.1039 -7.1039 -7.0876 -7.0876 -5.7716 -5.7716 -5.7391 -5.7391 -4.1135 -4.1135 -4.0752 -4.0752 -3.9861 -3.9861 -3.9449 -3.9449 -3.6076 -3.6076 -3.2987 -3.2987 -3.2427 -3.2427 -3.0146 -3.0146 -2.8014 -2.8014 -2.7915 -2.7915 -2.5769 -2.5769 -2.5285 -2.5285 -1.1355 -1.1355 -0.9123 -0.9123 -0.5709 -0.5709 -0.4160 -0.4160 0.0101 0.0101 0.0862 0.0862 0.3125 0.3125 0.3999 0.3999 0.5154 0.5154 0.5675 0.5675 0.9429 0.9429 0.9921 0.9921 1.9674 1.9674 2.3701 2.3701 4.5601 4.5601 4.6190 4.6190 5.2290 5.2290 5.2858 5.2858 5.9717 5.9717 6.1035 6.1035 6.5805 6.5805 6.7663 6.7663 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.0591-0.0121 ( 9671 PWs) bands (ev): -19.4099 -19.4099 -19.4003 -19.4003 -19.3767 -19.3767 -19.3543 -19.3543 -15.7638 -15.7638 -15.6998 -15.6998 -14.9027 -14.9027 -14.8584 -14.8584 -11.2700 -11.2700 -11.1813 -11.1813 -7.2856 -7.2856 -7.2537 -7.2537 -6.0023 -6.0023 -5.9148 -5.9148 -4.2001 -4.2001 -4.1109 -4.1109 -3.9834 -3.9834 -3.8920 -3.8920 -3.5488 -3.5488 -3.1596 -3.1596 -3.1365 -3.1365 -2.9678 -2.9678 -2.9537 -2.9537 -2.7122 -2.7122 -2.5574 -2.5574 -2.4397 -2.4397 -1.0401 -1.0401 -0.9016 -0.9016 -0.5406 -0.5406 -0.2372 -0.2372 -0.0657 -0.0657 0.1132 0.1132 0.5235 0.5235 0.7588 0.7588 0.8747 0.8747 0.9589 0.9589 1.0735 1.0735 1.2691 1.2691 1.7270 1.7270 2.4568 2.4568 4.5257 4.5257 4.5531 4.5531 4.8631 4.8631 5.0614 5.0614 6.2595 6.2595 6.4249 6.4249 6.5423 6.5423 6.8108 6.8108 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.0591 0.3785 ( 9693 PWs) bands (ev): -19.4114 -19.4114 -19.3953 -19.3953 -19.3694 -19.3694 -19.3651 -19.3651 -15.7482 -15.7482 -15.7159 -15.7159 -14.8918 -14.8918 -14.8692 -14.8692 -11.2481 -11.2481 -11.2053 -11.2053 -7.2729 -7.2729 -7.2656 -7.2656 -5.9666 -5.9666 -5.9384 -5.9384 -4.2189 -4.2189 -4.2073 -4.2073 -3.9496 -3.9496 -3.9213 -3.9213 -3.3943 -3.3943 -3.1629 -3.1629 -3.1259 -3.1259 -3.0646 -3.0646 -2.8275 -2.8275 -2.7702 -2.7702 -2.5099 -2.5099 -2.4622 -2.4622 -0.9944 -0.9944 -0.9420 -0.9420 -0.4847 -0.4847 -0.3944 -0.3944 -0.0255 -0.0255 0.1043 0.1043 0.5893 0.5893 0.6746 0.6746 0.8981 0.8981 0.9299 0.9299 1.1577 1.1577 1.2363 1.2363 1.8226 1.8226 2.2132 2.2132 4.5309 4.5309 4.5639 4.5639 4.9619 4.9619 5.0611 5.0611 6.2771 6.2771 6.3919 6.3919 6.6593 6.6593 6.7240 6.7240 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 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-1.0591-0.4027 ( 9700 PWs) bands (ev): -19.4072 -19.4072 -19.3960 -19.3960 -19.3819 -19.3819 -19.3562 -19.3562 -15.7480 -15.7480 -15.7162 -15.7162 -14.8915 -14.8915 -14.8696 -14.8696 -11.2499 -11.2499 -11.2033 -11.2033 -7.2861 -7.2861 -7.2525 -7.2525 -5.9845 -5.9845 -5.9193 -5.9193 -4.2484 -4.2484 -4.1838 -4.1838 -3.9714 -3.9714 -3.8956 -3.8956 -3.3475 -3.3475 -3.1799 -3.1799 -3.1365 -3.1365 -3.0758 -3.0758 -2.8894 -2.8894 -2.7097 -2.7097 -2.5286 -2.5286 -2.4526 -2.4526 -1.0206 -1.0206 -0.9175 -0.9175 -0.5437 -0.5437 -0.3092 -0.3092 -0.0019 -0.0019 0.0757 0.0757 0.5413 0.5413 0.7280 0.7280 0.8806 0.8806 0.9615 0.9615 1.0752 1.0752 1.2808 1.2808 1.8373 1.8373 2.1991 2.1991 4.5331 4.5331 4.5609 4.5609 4.9695 4.9695 5.0563 5.0563 6.2883 6.2883 6.3746 6.3746 6.5621 6.5621 6.8523 6.8523 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 0.0000 0.0000 0.0000 0.0000 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 3.5798 ev ! total energy = -336.29043450 Ry Harris-Foulkes estimate = -336.29043450 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -159.31441301 Ry hartree contribution = 112.92663565 Ry xc contribution = -85.95952473 Ry ewald contribution = -203.94313241 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file SeS2xNOx2.save init_run : 6.28s CPU 6.50s WALL ( 1 calls) electrons : 267.66s CPU 270.27s WALL ( 1 calls) Called by init_run: wfcinit : 5.61s CPU 5.74s WALL ( 1 calls) potinit : 0.12s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 232.63s CPU 234.79s WALL ( 14 calls) sum_band : 33.26s CPU 33.65s WALL ( 14 calls) v_of_rho : 0.26s CPU 0.25s WALL ( 15 calls) v_h : 0.04s CPU 0.03s WALL ( 15 calls) v_xc : 0.22s CPU 0.22s WALL ( 15 calls) newd : 1.33s CPU 1.34s WALL ( 15 calls) mix_rho : 0.16s CPU 0.17s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.46s WALL ( 1102 calls) cegterg : 228.29s CPU 230.17s WALL ( 532 calls) Called by sum_band: sum_band:bec : 2.97s CPU 3.09s WALL ( 532 calls) addusdens : 0.84s CPU 0.85s WALL ( 14 calls) Called by *egterg: h_psi : 153.18s CPU 154.92s WALL ( 2069 calls) s_psi : 7.22s CPU 7.33s WALL ( 2069 calls) g_psi : 0.17s CPU 0.16s WALL ( 1499 calls) cdiaghg : 51.94s CPU 52.17s WALL ( 2031 calls) cegterg:over : 9.30s CPU 9.20s WALL ( 1499 calls) cegterg:upda : 4.88s CPU 4.91s WALL ( 1499 calls) cegterg:last : 1.90s CPU 1.85s WALL ( 532 calls) cdiaghg:chol : 1.91s CPU 2.15s WALL ( 2031 calls) cdiaghg:inve : 1.64s CPU 1.52s WALL ( 2031 calls) cdiaghg:para : 3.65s CPU 3.89s WALL ( 4062 calls) Called by h_psi: h_psi:vloc : 135.21s CPU 137.07s WALL ( 2069 calls) h_psi:vnl : 17.68s CPU 17.57s WALL ( 2069 calls) add_vuspsi : 8.50s CPU 8.39s WALL ( 2069 calls) General routines calbec : 12.42s CPU 12.31s WALL ( 2601 calls) fft : 0.61s CPU 0.60s WALL ( 449 calls) ffts : 0.04s CPU 0.05s WALL ( 116 calls) fftw : 149.26s CPU 151.36s WALL ( 689260 calls) interpolate : 0.18s CPU 0.18s WALL ( 116 calls) Parallel routines fft_scatter : 94.05s CPU 96.08s WALL ( 689825 calls) PWSCF : 4m45.58s CPU 4m54.17s WALL This run was terminated on: 7:10:47 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=