Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:46:37 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 29 8 2647 1445 214 Max 44 30 9 2656 1464 219 Sum 3137 2107 591 190851 104977 15541 bravais-lattice index = 14 lattice parameter (alat) = 9.3523 a.u. unit-cell volume = 2491.8147 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 9.352254 celldm(2)= 1.641544 celldm(3)= 1.855728 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.641544 0.000000 ) a(3) = ( 0.000000 0.000000 1.855728 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.609183 -0.000000 ) b(3) = ( 0.000000 0.000000 0.538872 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) Sr 10.00 87.62000 Sr( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1796240), wk = 0.0370370 k( 3) = ( 0.0000000 0.2030609 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2030609 0.1796240), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1796240), wk = 0.0740741 k( 7) = ( 0.1666667 0.2030609 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2030609 0.1796240), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1796240), wk = 0.0740741 k( 11) = ( 0.3333333 0.2030609 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2030609 0.1796240), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1796240), wk = 0.0370370 k( 15) = ( -0.5000000 0.2030609 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2030609 0.1796240), wk = 0.0370370 k( 17) = ( 0.0000000 0.2030609 -0.1796240), wk = 0.0370370 k( 18) = ( -0.1666667 0.2030609 -0.1796240), wk = 0.0740741 k( 19) = ( -0.3333333 0.2030609 -0.1796240), wk = 0.0740741 k( 20) = ( 0.5000000 0.2030609 -0.1796240), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 5) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0370370 k( 18) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 19) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 20) = ( 0.5000000 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 190851 G-vectors FFT dimensions: ( 50, 81, 96) Smooth grid: 104977 G-vectors FFT dimensions: ( 45, 72, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 386, 116) NL pseudopotentials 0.97 Mb ( 193, 328) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2649) G-vector shells 0.01 Mb ( 1346) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.73 Mb ( 386, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.16 Mb ( 328, 2, 116) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.94738, renormalised to 96.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 15.1 secs per-process dynamical memory: 62.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.89E-04, avg # of iterations = 6.5 total cpu time spent up to now is 90.1 secs total energy = -628.65556057 Ry Harris-Foulkes estimate = -628.92759563 Ry estimated scf accuracy < 0.48951562 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.10E-04, avg # of iterations = 7.2 total cpu time spent up to now is 131.3 secs total energy = -628.74796461 Ry Harris-Foulkes estimate = -628.91209032 Ry estimated scf accuracy < 0.31038693 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 3.3 total cpu time spent up to now is 157.8 secs total energy = -628.81829167 Ry Harris-Foulkes estimate = -628.82281284 Ry estimated scf accuracy < 0.01110405 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 11.7 total cpu time spent up to now is 218.9 secs total energy = -628.82389096 Ry Harris-Foulkes estimate = -628.82684584 Ry estimated scf accuracy < 0.00795469 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.29E-06, avg # of iterations = 3.0 total cpu time spent up to now is 244.5 secs total energy = -628.82480468 Ry Harris-Foulkes estimate = -628.82498663 Ry estimated scf accuracy < 0.00037314 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-07, avg # of iterations = 5.0 total cpu time spent up to now is 284.7 secs total energy = -628.82499724 Ry Harris-Foulkes estimate = -628.82501853 Ry estimated scf accuracy < 0.00004344 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 4.8 total cpu time spent up to now is 318.1 secs total energy = -628.82499897 Ry Harris-Foulkes estimate = -628.82501523 Ry estimated scf accuracy < 0.00004527 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-08, avg # of iterations = 3.9 total cpu time spent up to now is 346.4 secs total energy = -628.82500767 Ry Harris-Foulkes estimate = -628.82500879 Ry estimated scf accuracy < 0.00000407 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 5.0 total cpu time spent up to now is 377.2 secs total energy = -628.82500853 Ry Harris-Foulkes estimate = -628.82500885 Ry estimated scf accuracy < 0.00000075 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-10, avg # of iterations = 4.2 total cpu time spent up to now is 405.9 secs total energy = -628.82500865 Ry Harris-Foulkes estimate = -628.82500881 Ry estimated scf accuracy < 0.00000050 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-10, avg # of iterations = 2.6 total cpu time spent up to now is 430.1 secs total energy = -628.82500871 Ry Harris-Foulkes estimate = -628.82500872 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-11, avg # of iterations = 5.0 total cpu time spent up to now is 471.9 secs total energy = -628.82500873 Ry Harris-Foulkes estimate = -628.82500873 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 2.6 total cpu time spent up to now is 495.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13109 PWs) bands (ev): -34.2712 -34.2712 -34.2710 -34.2710 -34.2613 -34.2613 -34.2612 -34.2612 -28.8840 -28.8840 -28.8792 -28.8792 -28.8763 -28.8763 -28.8713 -28.8713 -15.5757 -15.5757 -15.5737 -15.5737 -15.5428 -15.5428 -15.5400 -15.5400 -15.2152 -15.2152 -15.2150 -15.2150 -15.1824 -15.1824 -15.1797 -15.1797 -15.1792 -15.1792 -15.1758 -15.1758 -15.1490 -15.1490 -15.1486 -15.1486 -11.7233 -11.7233 -11.7022 -11.7022 -11.6906 -11.6906 -11.6611 -11.6611 -10.6186 -10.6186 -10.6092 -10.6092 -10.5842 -10.5842 -10.5573 -10.5573 -10.5339 -10.5339 -10.5149 -10.5149 -10.5033 -10.5033 -10.4879 -10.4879 -0.9935 -0.9935 -0.3447 -0.3447 -0.3195 -0.3195 -0.2773 -0.2773 4.1623 4.1623 4.2654 4.2654 4.8636 4.8636 5.3897 5.3897 5.4915 5.4915 6.0098 6.0098 6.1136 6.1136 6.1827 6.1827 6.2703 6.2703 6.2919 6.2919 6.5828 6.5828 6.5883 6.5883 7.0208 7.0208 7.4914 7.4914 7.7869 7.7869 7.8796 7.8796 8.0079 8.0079 8.1685 8.1685 8.6609 8.6609 8.6742 8.6742 8.8252 8.8253 8.9302 8.9302 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1796 ( 13120 PWs) bands (ev): -34.2712 -34.2712 -34.2710 -34.2710 -34.2613 -34.2613 -34.2612 -34.2612 -28.8833 -28.8833 -28.8812 -28.8812 -28.8742 -28.8742 -28.8721 -28.8721 -15.5752 -15.5752 -15.5742 -15.5742 -15.5421 -15.5421 -15.5406 -15.5406 -15.2152 -15.2152 -15.2150 -15.2150 -15.1820 -15.1820 -15.1805 -15.1805 -15.1783 -15.1783 -15.1764 -15.1764 -15.1489 -15.1489 -15.1487 -15.1487 -11.7201 -11.7201 -11.7113 -11.7113 -11.6794 -11.6794 -11.6664 -11.6664 -10.6161 -10.6161 -10.6114 -10.6114 -10.5780 -10.5780 -10.5647 -10.5647 -10.5299 -10.5299 -10.5214 -10.5214 -10.4975 -10.4975 -10.4907 -10.4907 -0.8685 -0.8685 -0.5793 -0.5793 -0.2616 -0.2616 -0.2487 -0.2487 4.3403 4.3403 4.6395 4.6395 4.8715 4.8715 5.0041 5.0041 5.3368 5.3368 5.5517 5.5517 6.0232 6.0232 6.0762 6.0762 6.3230 6.3230 6.3573 6.3573 6.5107 6.5107 6.5272 6.5272 7.3413 7.3413 7.7669 7.7669 8.0263 8.0263 8.2046 8.2046 8.2513 8.2513 8.3751 8.3751 8.4827 8.4827 8.4936 8.4936 8.6100 8.6100 8.8134 8.8134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031-0.0000 ( 13111 PWs) bands (ev): -34.2712 -34.2712 -34.2710 -34.2710 -34.2613 -34.2613 -34.2612 -34.2612 -28.8828 -28.8828 -28.8804 -28.8804 -28.8750 -28.8750 -28.8725 -28.8725 -15.5752 -15.5752 -15.5742 -15.5742 -15.5421 -15.5421 -15.5406 -15.5406 -15.2153 -15.2153 -15.2151 -15.2151 -15.1818 -15.1818 -15.1807 -15.1807 -15.1779 -15.1779 -15.1763 -15.1763 -15.1490 -15.1490 -15.1487 -15.1487 -11.7178 -11.7178 -11.7074 -11.7074 -11.6830 -11.6830 -11.6683 -11.6683 -10.6144 -10.6144 -10.6108 -10.6108 -10.5685 -10.5685 -10.5523 -10.5523 -10.5380 -10.5380 -10.5191 -10.5191 -10.5100 -10.5100 -10.4982 -10.4982 -0.8332 -0.8332 -0.4850 -0.4850 -0.3274 -0.3274 -0.3072 -0.3072 4.1828 4.1828 4.3427 4.3427 4.5504 4.5504 5.4732 5.4732 5.7795 5.7795 5.9096 5.9096 6.0678 6.0678 6.1594 6.1594 6.2036 6.2036 6.2147 6.2147 6.2522 6.2522 6.4733 6.4733 7.3539 7.3539 7.6938 7.6938 7.9798 7.9798 8.0355 8.0355 8.3262 8.3263 8.4541 8.4541 8.4585 8.4585 8.5757 8.5757 8.7475 8.7476 8.8625 8.8625 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2031 0.1796 ( 13102 PWs) bands (ev): -34.2712 -34.2712 -34.2710 -34.2710 -34.2613 -34.2613 -34.2612 -34.2612 -28.8824 -28.8824 -28.8812 -28.8812 -28.8742 -28.8742 -28.8730 -28.8730 -15.5750 -15.5750 -15.5745 -15.5745 -15.5418 -15.5418 -15.5410 -15.5410 -15.2152 -15.2152 -15.2150 -15.2150 -15.1814 -15.1814 -15.1805 -15.1805 -15.1781 -15.1781 -15.1769 -15.1769 -15.1489 -15.1489 -15.1487 -15.1487 -11.7155 -11.7155 -11.7104 -11.7104 -11.6789 -11.6789 -11.6717 -11.6717 -10.6123 -10.6123 -10.6103 -10.6103 -10.5663 -10.5663 -10.5582 -10.5582 -10.5344 -10.5344 -10.5264 -10.5264 -10.5043 -10.5043 -10.4995 -10.4995 -0.7294 -0.7294 -0.5087 -0.5087 -0.4090 -0.4090 -0.3231 -0.3231 4.3892 4.3892 4.4405 4.4405 4.5373 4.5373 4.9749 4.9749 5.7448 5.7448 5.9170 5.9170 6.1016 6.1016 6.1809 6.1809 6.2140 6.2140 6.2726 6.2726 6.3052 6.3052 6.4149 6.4149 7.4637 7.4637 7.7465 7.7465 8.0769 8.0769 8.0981 8.0981 8.3156 8.3156 8.3907 8.3907 8.4833 8.4833 8.5438 8.5438 8.7224 8.7224 8.8640 8.8644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 13108 PWs) bands (ev): -34.2705 -34.2705 -34.2703 -34.2703 -34.2619 -34.2619 -34.2618 -34.2618 -28.8834 -28.8834 -28.8785 -28.8785 -28.8767 -28.8767 -28.8717 -28.8717 -15.5740 -15.5740 -15.5729 -15.5729 -15.5461 -15.5461 -15.5432 -15.5432 -15.2154 -15.2154 -15.2144 -15.2144 -15.1879 -15.1879 -15.1869 -15.1869 -15.1728 -15.1728 -15.1715 -15.1715 -15.1504 -15.1504 -15.1498 -15.1498 -11.7222 -11.7222 -11.7011 -11.7011 -11.6937 -11.6937 -11.6656 -11.6656 -10.6168 -10.6168 -10.6107 -10.6107 -10.5818 -10.5818 -10.5627 -10.5627 -10.5376 -10.5376 -10.5230 -10.5230 -10.5018 -10.5018 -10.4895 -10.4895 -0.8806 -0.8806 -0.3075 -0.3075 -0.3001 -0.3001 -0.2670 -0.2670 4.2935 4.2935 4.4178 4.4178 4.9179 4.9179 5.4720 5.4720 5.5485 5.5485 5.6086 5.6086 5.7204 5.7204 5.8061 5.8061 6.0277 6.0277 6.1952 6.1952 6.2148 6.2148 6.5273 6.5273 7.7271 7.7271 7.7983 7.7983 7.8039 7.8039 7.9263 7.9263 8.1112 8.1112 8.3118 8.3118 8.3175 8.3175 8.6653 8.6653 8.9571 8.9571 8.9687 8.9687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1796 ( 13147 PWs) bands (ev): -34.2705 -34.2705 -34.2703 -34.2703 -34.2620 -34.2620 -34.2618 -34.2618 -28.8826 -28.8826 -28.8806 -28.8806 -28.8745 -28.8745 -28.8724 -28.8724 -15.5739 -15.5739 -15.5731 -15.5731 -15.5454 -15.5454 -15.5439 -15.5439 -15.2157 -15.2157 -15.2141 -15.2141 -15.1885 -15.1885 -15.1861 -15.1861 -15.1730 -15.1730 -15.1714 -15.1714 -15.1504 -15.1504 -15.1500 -15.1500 -11.7191 -11.7191 -11.7107 -11.7107 -11.6825 -11.6825 -11.6705 -11.6705 -10.6148 -10.6148 -10.6115 -10.6115 -10.5794 -10.5794 -10.5672 -10.5672 -10.5376 -10.5376 -10.5231 -10.5231 -10.4998 -10.4998 -10.4908 -10.4908 -0.7685 -0.7685 -0.5136 -0.5136 -0.2522 -0.2522 -0.2377 -0.2377 4.5034 4.5034 4.6301 4.6301 5.0166 5.0166 5.0871 5.0871 5.1252 5.1252 5.5718 5.5718 5.7752 5.7752 5.7947 5.7947 6.0468 6.0468 6.1080 6.1080 6.3943 6.3943 6.5073 6.5073 7.7870 7.7870 7.8158 7.8158 7.8521 7.8521 8.0210 8.0210 8.1105 8.1105 8.1752 8.1752 8.4828 8.4828 8.5029 8.5029 8.8882 8.8882 9.1165 9.1165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2031-0.0000 ( 13130 PWs) bands (ev): -34.2705 -34.2705 -34.2703 -34.2703 -34.2620 -34.2620 -34.2618 -34.2618 -28.8821 -28.8821 -28.8797 -28.8797 -28.8754 -28.8754 -28.8729 -28.8729 -15.5739 -15.5739 -15.5732 -15.5732 -15.5454 -15.5454 -15.5438 -15.5438 -15.2161 -15.2161 -15.2139 -15.2139 -15.1876 -15.1876 -15.1870 -15.1870 -15.1728 -15.1728 -15.1714 -15.1714 -15.1504 -15.1504 -15.1500 -15.1500 -11.7167 -11.7167 -11.7062 -11.7062 -11.6865 -11.6865 -11.6725 -11.6725 -10.6131 -10.6131 -10.6096 -10.6096 -10.5712 -10.5712 -10.5595 -10.5595 -10.5382 -10.5382 -10.5204 -10.5204 -10.5131 -10.5131 -10.5006 -10.5006 -0.7397 -0.7397 -0.4406 -0.4406 -0.2967 -0.2967 -0.2865 -0.2865 4.3499 4.3499 4.4720 4.4720 4.5823 4.5823 5.1852 5.1852 5.5936 5.5936 5.8240 5.8240 5.9199 5.9199 5.9854 5.9854 6.0030 6.0030 6.1653 6.1653 6.2122 6.2122 6.2737 6.2737 7.7953 7.7953 7.8124 7.8124 7.8986 7.8986 8.1276 8.1276 8.1622 8.1622 8.3992 8.3992 8.5574 8.5574 8.6706 8.6706 8.7003 8.7003 8.8116 8.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2031 0.1796 ( 13113 PWs) bands (ev): -34.2705 -34.2705 -34.2703 -34.2703 -34.2619 -34.2619 -34.2618 -34.2618 -28.8817 -28.8817 -28.8806 -28.8806 -28.8745 -28.8745 -28.8734 -28.8734 -15.5737 -15.5737 -15.5733 -15.5733 -15.5450 -15.5450 -15.5442 -15.5442 -15.2156 -15.2156 -15.2143 -15.2143 -15.1878 -15.1878 -15.1866 -15.1866 -15.1727 -15.1727 -15.1716 -15.1716 -15.1503 -15.1503 -15.1500 -15.1500 -11.7146 -11.7146 -11.7095 -11.7095 -11.6824 -11.6824 -11.6756 -11.6756 -10.6114 -10.6114 -10.6096 -10.6096 -10.5703 -10.5703 -10.5622 -10.5622 -10.5380 -10.5380 -10.5251 -10.5251 -10.5085 -10.5085 -10.5009 -10.5009 -0.6477 -0.6477 -0.4567 -0.4567 -0.3716 -0.3716 -0.2987 -0.2987 4.4958 4.4958 4.5307 4.5307 4.5793 4.5793 4.8806 4.8806 5.7088 5.7088 5.7303 5.7303 5.8774 5.8774 5.9437 5.9437 6.1020 6.1020 6.1429 6.1429 6.2785 6.2785 6.3269 6.3269 7.7320 7.7320 7.7939 7.7939 7.9757 7.9757 8.0416 8.0416 8.1523 8.1523 8.2229 8.2229 8.4628 8.4628 8.5625 8.5625 8.8569 8.8569 8.9783 8.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 13126 PWs) bands (ev): -34.2686 -34.2686 -34.2684 -34.2684 -34.2636 -34.2636 -34.2635 -34.2635 -28.8817 -28.8817 -28.8778 -28.8778 -28.8767 -28.8767 -28.8728 -28.8728 -15.5699 -15.5699 -15.5690 -15.5690 -15.5542 -15.5542 -15.5513 -15.5513 -15.2137 -15.2137 -15.2115 -15.2115 -15.1975 -15.1975 -15.1959 -15.1959 -15.1664 -15.1664 -15.1648 -15.1648 -15.1544 -15.1544 -15.1530 -15.1530 -11.7182 -11.7182 -11.7018 -11.7018 -11.6969 -11.6969 -11.6767 -11.6767 -10.6145 -10.6145 -10.6091 -10.6091 -10.5829 -10.5829 -10.5706 -10.5706 -10.5470 -10.5470 -10.5356 -10.5356 -10.5000 -10.5000 -10.4928 -10.4928 -0.6056 -0.6056 -0.2630 -0.2630 -0.2576 -0.2576 -0.2468 -0.2468 4.5536 4.5536 4.6132 4.6132 4.7594 4.7594 5.1267 5.1267 5.1836 5.1836 5.1993 5.1993 5.8521 5.8521 5.8856 5.8856 5.9426 5.9426 5.9628 5.9628 6.1633 6.1633 6.3419 6.3419 7.4125 7.4125 7.8723 7.8723 7.9122 7.9122 7.9698 7.9698 8.1157 8.1157 8.4855 8.4855 8.5858 8.5858 8.7207 8.7207 8.7259 8.7259 8.7349 8.7349 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1796 ( 13135 PWs) bands (ev): -34.2686 -34.2686 -34.2684 -34.2684 -34.2636 -34.2636 -34.2635 -34.2635 -28.8811 -28.8811 -28.8796 -28.8796 -28.8750 -28.8750 -28.8734 -28.8734 -15.5699 -15.5699 -15.5692 -15.5692 -15.5534 -15.5534 -15.5520 -15.5520 -15.2135 -15.2135 -15.2117 -15.2117 -15.1976 -15.1976 -15.1959 -15.1959 -15.1667 -15.1667 -15.1643 -15.1643 -15.1546 -15.1546 -15.1529 -15.1529 -11.7159 -11.7159 -11.7093 -11.7093 -11.6886 -11.6886 -11.6801 -11.6801 -10.6123 -10.6123 -10.6090 -10.6090 -10.5852 -10.5852 -10.5751 -10.5751 -10.5456 -10.5456 -10.5326 -10.5326 -10.4996 -10.4996 -10.4930 -10.4930 -0.5310 -0.5310 -0.3730 -0.3730 -0.2389 -0.2389 -0.2307 -0.2307 4.3578 4.3578 4.4954 4.4954 4.9278 4.9278 5.2155 5.2155 5.2954 5.2954 5.4153 5.4153 5.5673 5.5673 5.8857 5.8857 6.0004 6.0004 6.0850 6.0850 6.2094 6.2094 6.2726 6.2726 7.4647 7.4647 7.6530 7.6530 7.7008 7.7008 7.9245 7.9245 8.0312 8.0312 8.1525 8.1525 8.3812 8.3812 8.5041 8.5041 9.2307 9.2310 9.2435 9.2435 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2031-0.0000 ( 13138 PWs) bands (ev): -34.2686 -34.2686 -34.2684 -34.2684 -34.2636 -34.2636 -34.2635 -34.2635 -28.8804 -28.8804 -28.8780 -28.8780 -28.8766 -28.8766 -28.8740 -28.8740 -15.5699 -15.5699 -15.5691 -15.5691 -15.5537 -15.5537 -15.5519 -15.5519 -15.2144 -15.2144 -15.2111 -15.2111 -15.1973 -15.1973 -15.1961 -15.1961 -15.1663 -15.1663 -15.1647 -15.1647 -15.1542 -15.1542 -15.1533 -15.1533 -11.7128 -11.7128 -11.7020 -11.7020 -11.6952 -11.6952 -11.6827 -11.6827 -10.6093 -10.6093 -10.6043 -10.6043 -10.5820 -10.5820 -10.5730 -10.5730 -10.5393 -10.5393 -10.5269 -10.5269 -10.5139 -10.5139 -10.5054 -10.5054 -0.5174 -0.5174 -0.3416 -0.3416 -0.2554 -0.2554 -0.2518 -0.2518 4.5767 4.5767 4.6030 4.6030 4.7036 4.7036 4.8719 4.8719 4.9514 4.9514 5.4884 5.4884 5.8468 5.8468 5.9194 5.9194 6.0145 6.0145 6.1001 6.1001 6.1668 6.1668 6.2261 6.2261 7.7213 7.7213 8.0025 8.0025 8.0250 8.0250 8.0693 8.0693 8.0927 8.0927 8.2675 8.2675 8.3691 8.3691 8.4130 8.4130 8.7256 8.7256 8.7541 8.7541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2031 0.1796 ( 13140 PWs) bands (ev): -34.2686 -34.2686 -34.2684 -34.2684 -34.2636 -34.2636 -34.2635 -34.2635 -28.8801 -28.8801 -28.8790 -28.8790 -28.8755 -28.8755 -28.8744 -28.8744 -15.5697 -15.5697 -15.5692 -15.5692 -15.5532 -15.5532 -15.5523 -15.5523 -15.2136 -15.2136 -15.2118 -15.2118 -15.1972 -15.1972 -15.1962 -15.1962 -15.1662 -15.1662 -15.1648 -15.1648 -15.1542 -15.1542 -15.1533 -15.1533 -11.7111 -11.7111 -11.7064 -11.7064 -11.6906 -11.6906 -11.6850 -11.6850 -10.6085 -10.6085 -10.6060 -10.6060 -10.5808 -10.5808 -10.5743 -10.5743 -10.5395 -10.5395 -10.5285 -10.5285 -10.5117 -10.5117 -10.5049 -10.5049 -0.4586 -0.4586 -0.3464 -0.3464 -0.2978 -0.2978 -0.2600 -0.2600 4.4117 4.4117 4.4761 4.4761 4.6327 4.6327 4.7870 4.7870 5.3888 5.3888 5.6754 5.6754 5.7987 5.7987 5.9259 5.9259 6.0855 6.0855 6.1458 6.1458 6.2226 6.2226 6.2504 6.2504 7.5470 7.5470 7.7273 7.7273 7.8834 7.8834 7.9765 7.9765 7.9947 7.9947 8.0728 8.0728 8.3456 8.3456 8.4073 8.4073 8.8049 8.8049 9.0551 9.0552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 13132 PWs) bands (ev): -34.2661 -34.2661 -34.2661 -34.2661 -34.2659 -34.2659 -34.2659 -34.2659 -28.8796 -28.8796 -28.8796 -28.8796 -28.8746 -28.8746 -28.8746 -28.8746 -15.5634 -15.5634 -15.5634 -15.5634 -15.5609 -15.5609 -15.5609 -15.5609 -15.2077 -15.2077 -15.2077 -15.2077 -15.2047 -15.2047 -15.2047 -15.2047 -15.1602 -15.1602 -15.1602 -15.1602 -15.1581 -15.1581 -15.1581 -15.1581 -11.7110 -11.7110 -11.7110 -11.7110 -11.6886 -11.6886 -11.6886 -11.6886 -10.6101 -10.6101 -10.6101 -10.6101 -10.5810 -10.5810 -10.5810 -10.5810 -10.5454 -10.5454 -10.5454 -10.5454 -10.4968 -10.4968 -10.4968 -10.4968 -0.3443 -0.3443 -0.3443 -0.3443 -0.2400 -0.2400 -0.2400 -0.2400 4.4344 4.4344 4.4344 4.4344 4.8187 4.8187 4.8187 4.8187 5.5270 5.5270 5.5270 5.5270 5.6650 5.6650 5.6650 5.6650 6.0445 6.0445 6.0445 6.0445 6.1492 6.1492 6.1492 6.1492 7.4454 7.4454 7.4454 7.4454 8.0502 8.0502 8.0502 8.0502 8.2693 8.2693 8.2693 8.2693 8.4365 8.4365 8.4365 8.4365 8.8647 8.8648 8.8648 8.8648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1796 ( 13134 PWs) bands (ev): -34.2661 -34.2661 -34.2661 -34.2661 -34.2659 -34.2659 -34.2659 -34.2659 -28.8796 -28.8796 -28.8796 -28.8796 -28.8746 -28.8746 -28.8746 -28.8746 -15.5635 -15.5635 -15.5634 -15.5634 -15.5609 -15.5609 -15.5608 -15.5608 -15.2075 -15.2075 -15.2068 -15.2068 -15.2055 -15.2055 -15.2049 -15.2049 -15.1609 -15.1609 -15.1602 -15.1602 -15.1579 -15.1579 -15.1574 -15.1574 -11.7111 -11.7111 -11.7110 -11.7110 -11.6887 -11.6887 -11.6887 -11.6887 -10.6089 -10.6089 -10.6072 -10.6072 -10.5872 -10.5872 -10.5856 -10.5856 -10.5423 -10.5423 -10.5421 -10.5421 -10.4966 -10.4966 -10.4965 -10.4965 -0.3236 -0.3236 -0.3236 -0.3236 -0.2557 -0.2557 -0.2554 -0.2554 4.1731 4.1731 4.1739 4.1739 5.0845 5.0845 5.1030 5.1030 5.5350 5.5350 5.5729 5.5729 5.8540 5.8540 5.8668 5.8668 5.9892 5.9892 6.0269 6.0269 6.1181 6.1181 6.1220 6.1220 7.4221 7.4221 7.4249 7.4249 7.6351 7.6351 7.6429 7.6429 8.0927 8.0927 8.1023 8.1023 8.3557 8.3557 8.3665 8.3665 9.3090 9.3090 9.3090 9.3090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2031 0.0000 ( 13172 PWs) bands (ev): -34.2661 -34.2661 -34.2661 -34.2661 -34.2659 -34.2659 -34.2659 -34.2659 -28.8784 -28.8784 -28.8784 -28.8784 -28.8759 -28.8759 -28.8759 -28.8759 -15.5630 -15.5630 -15.5630 -15.5630 -15.5614 -15.5614 -15.5614 -15.5614 -15.2077 -15.2077 -15.2077 -15.2077 -15.2049 -15.2049 -15.2049 -15.2049 -15.1599 -15.1599 -15.1599 -15.1599 -15.1583 -15.1583 -15.1583 -15.1583 -11.7052 -11.7052 -11.7052 -11.7052 -11.6939 -11.6939 -11.6939 -11.6939 -10.6018 -10.6018 -10.6018 -10.6018 -10.5871 -10.5871 -10.5871 -10.5871 -10.5348 -10.5348 -10.5348 -10.5348 -10.5103 -10.5103 -10.5103 -10.5103 -0.3153 -0.3153 -0.3153 -0.3153 -0.2630 -0.2630 -0.2630 -0.2630 4.4939 4.4939 4.4939 4.4939 4.6525 4.6525 4.6525 4.6525 5.4815 5.4815 5.4815 5.4815 5.7255 5.7255 5.7255 5.7255 5.9809 5.9809 5.9809 5.9809 6.2155 6.2155 6.2155 6.2155 7.7876 7.7876 7.7876 7.7876 8.0807 8.0807 8.0807 8.0807 8.1834 8.1834 8.1834 8.1834 8.2436 8.2436 8.2436 8.2436 8.8202 8.8202 8.8202 8.8202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2031 0.1796 ( 13144 PWs) bands (ev): -34.2661 -34.2661 -34.2661 -34.2661 -34.2659 -34.2659 -34.2659 -34.2659 -28.8784 -28.8784 -28.8784 -28.8784 -28.8759 -28.8759 -28.8759 -28.8759 -15.5629 -15.5629 -15.5629 -15.5629 -15.5615 -15.5615 -15.5614 -15.5614 -15.2073 -15.2073 -15.2070 -15.2070 -15.2056 -15.2056 -15.2052 -15.2052 -15.1602 -15.1602 -15.1596 -15.1596 -15.1584 -15.1584 -15.1579 -15.1579 -11.7054 -11.7054 -11.7052 -11.7052 -11.6941 -11.6941 -11.6940 -11.6940 -10.6035 -10.6035 -10.6031 -10.6031 -10.5863 -10.5863 -10.5861 -10.5861 -10.5354 -10.5354 -10.5350 -10.5350 -10.5093 -10.5093 -10.5091 -10.5091 -0.3033 -0.3033 -0.3033 -0.3033 -0.2692 -0.2692 -0.2689 -0.2689 4.2737 4.2737 4.2745 4.2745 4.6638 4.6638 4.6702 4.6702 5.6851 5.6851 5.7173 5.7173 5.9546 5.9546 5.9553 5.9553 6.0224 6.0224 6.0443 6.0443 6.2038 6.2038 6.2079 6.2079 7.5603 7.5603 7.5732 7.5732 7.7382 7.7382 7.7548 7.7548 8.0585 8.0585 8.0678 8.0678 8.2278 8.2278 8.2356 8.2356 8.9358 8.9358 8.9389 8.9389 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 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-10.6123 -10.6103 -10.6103 -10.5663 -10.5663 -10.5582 -10.5582 -10.5345 -10.5345 -10.5264 -10.5264 -10.5043 -10.5043 -10.4995 -10.4995 -0.7294 -0.7294 -0.5088 -0.5088 -0.4090 -0.4090 -0.3231 -0.3231 4.3892 4.3892 4.4405 4.4405 4.5373 4.5373 4.9749 4.9749 5.7448 5.7448 5.9170 5.9170 6.1016 6.1016 6.1809 6.1809 6.2140 6.2140 6.2726 6.2726 6.3052 6.3052 6.4149 6.4149 7.4637 7.4637 7.7465 7.7465 8.0769 8.0769 8.0981 8.0981 8.3156 8.3156 8.3907 8.3907 8.4833 8.4833 8.5438 8.5438 8.7224 8.7224 8.8637 8.8641 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 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-0.3715 -0.3715 -0.2987 -0.2987 4.4958 4.4958 4.5307 4.5307 4.5793 4.5793 4.8806 4.8806 5.7088 5.7088 5.7303 5.7303 5.8774 5.8774 5.9437 5.9437 6.1020 6.1020 6.1429 6.1429 6.2784 6.2784 6.3269 6.3269 7.7320 7.7320 7.7939 7.7939 7.9757 7.9757 8.0415 8.0415 8.1523 8.1523 8.2229 8.2229 8.4628 8.4628 8.5625 8.5625 8.8569 8.8569 8.9783 8.9783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.2031-0.1796 ( 13140 PWs) bands (ev): -34.2686 -34.2686 -34.2684 -34.2684 -34.2636 -34.2636 -34.2635 -34.2635 -28.8801 -28.8801 -28.8790 -28.8790 -28.8755 -28.8755 -28.8744 -28.8744 -15.5697 -15.5697 -15.5692 -15.5692 -15.5532 -15.5532 -15.5523 -15.5523 -15.2136 -15.2136 -15.2118 -15.2118 -15.1972 -15.1972 -15.1962 -15.1962 -15.1662 -15.1662 -15.1648 -15.1648 -15.1542 -15.1542 -15.1533 -15.1533 -11.7111 -11.7111 -11.7064 -11.7064 -11.6906 -11.6906 -11.6850 -11.6850 -10.6085 -10.6085 -10.6060 -10.6060 -10.5808 -10.5808 -10.5743 -10.5743 -10.5395 -10.5395 -10.5285 -10.5285 -10.5117 -10.5117 -10.5049 -10.5049 -0.4586 -0.4586 -0.3465 -0.3465 -0.2977 -0.2977 -0.2600 -0.2600 4.4117 4.4117 4.4761 4.4761 4.6327 4.6327 4.7870 4.7870 5.3888 5.3888 5.6755 5.6755 5.7988 5.7988 5.9260 5.9260 6.0854 6.0854 6.1458 6.1458 6.2226 6.2226 6.2503 6.2503 7.5470 7.5470 7.7273 7.7273 7.8834 7.8834 7.9765 7.9765 7.9947 7.9947 8.0728 8.0728 8.3456 8.3456 8.4074 8.4074 8.8049 8.8049 9.0551 9.0551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2031-0.1796 ( 13144 PWs) bands (ev): -34.2661 -34.2661 -34.2661 -34.2661 -34.2659 -34.2659 -34.2659 -34.2659 -28.8784 -28.8784 -28.8784 -28.8784 -28.8759 -28.8759 -28.8759 -28.8759 -15.5629 -15.5629 -15.5629 -15.5629 -15.5615 -15.5615 -15.5614 -15.5614 -15.2073 -15.2073 -15.2070 -15.2070 -15.2056 -15.2056 -15.2053 -15.2053 -15.1602 -15.1602 -15.1596 -15.1596 -15.1584 -15.1584 -15.1579 -15.1579 -11.7054 -11.7054 -11.7052 -11.7052 -11.6941 -11.6941 -11.6940 -11.6940 -10.6035 -10.6035 -10.6031 -10.6031 -10.5863 -10.5863 -10.5861 -10.5861 -10.5354 -10.5354 -10.5350 -10.5350 -10.5093 -10.5093 -10.5091 -10.5091 -0.3033 -0.3033 -0.3033 -0.3033 -0.2692 -0.2692 -0.2689 -0.2689 4.2737 4.2737 4.2745 4.2745 4.6638 4.6638 4.6702 4.6702 5.6851 5.6851 5.7173 5.7173 5.9546 5.9546 5.9553 5.9553 6.0224 6.0224 6.0443 6.0443 6.2038 6.2038 6.2079 6.2079 7.5604 7.5604 7.5732 7.5732 7.7382 7.7382 7.7548 7.7548 8.0586 8.0586 8.0678 8.0678 8.2278 8.2278 8.2356 8.2356 8.9358 8.9358 8.9389 8.9389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8083 ev ! total energy = -628.82500873 Ry Harris-Foulkes estimate = -628.82500873 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -204.45472138 Ry hartree contribution = 124.09210628 Ry xc contribution = -148.52692685 Ry ewald contribution = -399.93546677 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SrCaGe.save init_run : 11.48s CPU 11.65s WALL ( 1 calls) electrons : 477.98s CPU 480.50s WALL ( 1 calls) Called by init_run: wfcinit : 10.87s CPU 10.93s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 425.45s CPU 427.65s WALL ( 14 calls) sum_band : 50.06s CPU 50.34s WALL ( 14 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.20s CPU 0.20s WALL ( 14 calls) newd : 1.90s CPU 1.94s WALL ( 14 calls) mix_rho : 0.21s CPU 0.21s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.28s WALL ( 580 calls) cegterg : 420.64s CPU 422.71s WALL ( 280 calls) Called by sum_band: sum_band:bec : 2.84s CPU 2.90s WALL ( 280 calls) addusdens : 1.18s CPU 1.18s WALL ( 14 calls) Called by *egterg: h_psi : 247.24s CPU 248.84s WALL ( 1748 calls) s_psi : 8.14s CPU 8.20s WALL ( 1748 calls) g_psi : 0.15s CPU 0.14s WALL ( 1448 calls) cdiaghg : 145.30s CPU 145.70s WALL ( 1708 calls) cegterg:over : 13.96s CPU 14.07s WALL ( 1448 calls) cegterg:upda : 6.57s CPU 6.57s WALL ( 1448 calls) cegterg:last : 2.31s CPU 2.34s WALL ( 280 calls) cdiaghg:chol : 5.22s CPU 5.13s WALL ( 1708 calls) cdiaghg:inve : 4.11s CPU 4.19s WALL ( 1708 calls) cdiaghg:para : 13.26s CPU 13.49s WALL ( 3416 calls) Called by h_psi: h_psi:vloc : 228.64s CPU 230.21s WALL ( 1748 calls) h_psi:vnl : 18.42s CPU 18.45s WALL ( 1748 calls) add_vuspsi : 8.02s CPU 7.90s WALL ( 1748 calls) General routines calbec : 14.40s CPU 14.53s WALL ( 2028 calls) fft : 0.91s CPU 0.93s WALL ( 428 calls) ffts : 0.21s CPU 0.21s WALL ( 112 calls) fftw : 265.14s CPU 266.94s WALL ( 429540 calls) interpolate : 0.48s CPU 0.49s WALL ( 112 calls) Parallel routines fft_scatter : 221.82s CPU 222.99s WALL ( 430080 calls) PWSCF : 8m26.48s CPU 8m31.78s WALL This run was terminated on: 5:55: 9 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=