Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:46:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 66 55 14 3934 2951 410 Max 67 56 15 3943 2971 417 Sum 4801 3973 1079 283577 213233 29845 bravais-lattice index = 14 lattice parameter (alat) = 17.5178 a.u. unit-cell volume = 2877.3590 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 67.0000 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)= 17.517760 celldm(2)= 0.606451 celldm(3)= 0.891230 celldm(4)= 0.138845 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 0.606451 0.000000 ) a(3) = ( 0.000000 0.123743 0.882597 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.648938 -0.231186 ) b(3) = ( 0.000000 0.000000 1.133019 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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) Na 9.00 22.98980 Na( 1.00) Ga 13.00 69.72300 Ga( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3776731), wk = 0.0444444 k( 3) = ( 0.0000000 0.3297876 -0.0462371), wk = 0.0444444 k( 4) = ( 0.0000000 0.3297876 0.3314360), wk = 0.0444444 k( 5) = ( 0.0000000 0.3297876 -0.4239102), wk = 0.0444444 k( 6) = ( 0.0000000 0.6595752 -0.0924742), wk = 0.0444444 k( 7) = ( 0.0000000 0.6595752 0.2851989), wk = 0.0444444 k( 8) = ( 0.0000000 0.6595752 -0.4701473), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3776731), wk = 0.0888889 k( 11) = ( 0.3333333 0.3297876 -0.0462371), wk = 0.0888889 k( 12) = ( 0.3333333 0.3297876 0.3314360), wk = 0.0888889 k( 13) = ( 0.3333333 0.3297876 -0.4239102), wk = 0.0888889 k( 14) = ( 0.3333333 0.6595752 -0.0924742), wk = 0.0888889 k( 15) = ( 0.3333333 0.6595752 0.2851989), wk = 0.0888889 k( 16) = ( 0.3333333 0.6595752 -0.4701473), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 283577 G-vectors FFT dimensions: ( 108, 64, 90) Smooth grid: 213233 G-vectors FFT dimensions: ( 96, 60, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.81 Mb ( 750, 158) NL pseudopotentials 1.51 Mb ( 375, 264) Each V/rho on FFT grid 0.21 Mb ( 13824) Each G-vector array 0.03 Mb ( 3943) G-vector shells 0.03 Mb ( 3913) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.23 Mb ( 750, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.27 Mb ( 264, 2, 158) Arrays for rho mixing 1.69 Mb ( 13824, 8) Initial potential from superposition of free atoms starting charge 131.92885, renormalised to 132.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 92.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 3.9 total cpu time spent up to now is 59.2 secs total energy = -1362.38035553 Ry Harris-Foulkes estimate = -1362.74881907 Ry estimated scf accuracy < 0.59197387 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-04, avg # of iterations = 4.2 total cpu time spent up to now is 86.6 secs total energy = -1362.51756777 Ry Harris-Foulkes estimate = -1362.65742431 Ry estimated scf accuracy < 0.26759175 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 2.2 total cpu time spent up to now is 108.7 secs total energy = -1362.56927420 Ry Harris-Foulkes estimate = -1362.57797819 Ry estimated scf accuracy < 0.01697891 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 5.2 total cpu time spent up to now is 136.4 secs total energy = -1362.57212479 Ry Harris-Foulkes estimate = -1362.57862591 Ry estimated scf accuracy < 0.01879899 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 2.8 total cpu time spent up to now is 159.6 secs total energy = -1362.57503178 Ry Harris-Foulkes estimate = -1362.57551356 Ry estimated scf accuracy < 0.00114249 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.66E-07, avg # of iterations = 2.5 total cpu time spent up to now is 181.9 secs total energy = -1362.57527781 Ry Harris-Foulkes estimate = -1362.57532364 Ry estimated scf accuracy < 0.00012011 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-08, avg # of iterations = 2.0 total cpu time spent up to now is 204.1 secs total energy = -1362.57530181 Ry Harris-Foulkes estimate = -1362.57530230 Ry estimated scf accuracy < 0.00000242 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-09, avg # of iterations = 3.0 total cpu time spent up to now is 235.7 secs total energy = -1362.57530340 Ry Harris-Foulkes estimate = -1362.57530332 Ry estimated scf accuracy < 0.00000016 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 259.0 secs total energy = -1362.57530345 Ry Harris-Foulkes estimate = -1362.57530345 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 281.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26627 PWs) bands (ev): -49.2041 -49.2041 -49.2032 -49.2032 -49.2015 -49.2015 -49.2007 -49.2007 -49.0069 -49.0069 -49.0069 -49.0069 -48.9897 -48.9897 -48.9879 -48.9879 -48.9876 -48.9876 -48.9858 -48.9858 -21.2584 -21.2584 -21.2541 -21.2541 -21.2494 -21.2494 -21.2445 -21.2445 -21.0877 -21.0877 -21.0859 -21.0859 -21.0840 -21.0840 -21.0763 -21.0763 -21.0757 -21.0757 -21.0679 -21.0679 -21.0624 -21.0624 -21.0608 -21.0608 -21.0560 -21.0560 -21.0516 -21.0516 -21.0468 -21.0468 -21.0430 -21.0430 -21.0413 -21.0413 -21.0349 -21.0349 -20.8962 -20.8962 -20.8949 -20.8949 -20.8835 -20.8835 -20.8786 -20.8786 -20.8774 -20.8774 -20.8705 -20.8705 -20.8654 -20.8654 -20.8632 -20.8632 -20.8603 -20.8603 -20.8434 -20.8434 -20.8403 -20.8403 -20.8295 -20.8295 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1513 -11.1513 -11.1512 -11.1512 -5.3831 -5.3831 -5.1429 -5.1429 -4.2652 -4.2652 -4.2425 -4.2425 -1.2633 -1.2633 -1.1832 -1.1832 0.4539 0.4539 2.2580 2.2580 2.2809 2.2809 2.3730 2.3730 2.4491 2.4491 2.4696 2.4696 2.6225 2.6225 2.6705 2.6705 2.7285 2.7285 2.7566 2.7566 3.2627 3.2627 4.0687 4.0687 4.2029 4.2029 4.3903 4.3903 4.5430 4.5430 5.0665 5.0665 5.5471 5.5471 5.5715 5.5715 6.7579 6.7579 7.0029 7.0029 7.0429 7.0429 7.0431 7.0431 7.1471 7.1471 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7815 0.7815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3777 ( 26645 PWs) bands (ev): -49.2041 -49.2041 -49.2032 -49.2032 -49.2015 -49.2015 -49.2007 -49.2007 -49.0069 -49.0069 -49.0069 -49.0069 -48.9897 -48.9897 -48.9879 -48.9879 -48.9876 -48.9876 -48.9858 -48.9858 -21.2585 -21.2585 -21.2541 -21.2541 -21.2495 -21.2495 -21.2444 -21.2444 -21.0877 -21.0877 -21.0860 -21.0860 -21.0827 -21.0827 -21.0772 -21.0772 -21.0748 -21.0748 -21.0689 -21.0689 -21.0628 -21.0628 -21.0617 -21.0617 -21.0555 -21.0555 -21.0535 -21.0535 -21.0450 -21.0450 -21.0419 -21.0419 -21.0415 -21.0415 -21.0354 -21.0354 -20.8959 -20.8959 -20.8951 -20.8951 -20.8836 -20.8836 -20.8787 -20.8787 -20.8774 -20.8774 -20.8703 -20.8703 -20.8649 -20.8649 -20.8637 -20.8637 -20.8608 -20.8608 -20.8432 -20.8432 -20.8402 -20.8402 -20.8296 -20.8296 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1513 -11.1513 -11.1512 -11.1512 -5.3048 -5.3048 -5.1108 -5.1108 -4.4392 -4.4392 -4.3212 -4.3212 -0.9182 -0.9182 -0.8645 -0.8645 0.6309 0.6309 1.3736 1.3736 1.5317 1.5317 1.5501 1.5501 2.1535 2.1535 2.5025 2.5025 2.6974 2.6974 2.7458 2.7458 2.9012 2.9012 3.2166 3.2166 4.1020 4.1020 4.2542 4.2542 4.4613 4.4613 4.7462 4.7462 5.2659 5.2659 5.3251 5.3251 5.5294 5.5294 6.1414 6.1414 6.5381 6.5381 6.5719 6.5719 6.6479 6.6479 6.7642 6.7642 7.0018 7.0018 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3298-0.0462 ( 26657 PWs) bands (ev): -49.2041 -49.2041 -49.2032 -49.2032 -49.2015 -49.2015 -49.2007 -49.2007 -49.0069 -49.0069 -49.0069 -49.0069 -48.9896 -48.9896 -48.9878 -48.9878 -48.9876 -48.9876 -48.9858 -48.9858 -21.2584 -21.2584 -21.2542 -21.2542 -21.2495 -21.2495 -21.2444 -21.2444 -21.0877 -21.0877 -21.0868 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6.9060 6.9060 7.0656 7.0656 7.3009 7.3011 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3298 0.3314 ( 26612 PWs) bands (ev): -49.2041 -49.2041 -49.2032 -49.2032 -49.2015 -49.2015 -49.2006 -49.2006 -49.0069 -49.0069 -49.0069 -49.0069 -48.9896 -48.9896 -48.9878 -48.9878 -48.9876 -48.9876 -48.9858 -48.9858 -21.2584 -21.2584 -21.2542 -21.2542 -21.2495 -21.2495 -21.2444 -21.2444 -21.0880 -21.0880 -21.0866 -21.0866 -21.0833 -21.0833 -21.0776 -21.0776 -21.0748 -21.0748 -21.0692 -21.0692 -21.0625 -21.0625 -21.0605 -21.0605 -21.0557 -21.0557 -21.0534 -21.0534 -21.0454 -21.0454 -21.0420 -21.0420 -21.0409 -21.0409 -21.0351 -21.0351 -20.8959 -20.8959 -20.8951 -20.8951 -20.8831 -20.8831 -20.8786 -20.8786 -20.8773 -20.8773 -20.8707 -20.8707 -20.8649 -20.8649 -20.8639 -20.8639 -20.8609 -20.8609 -20.8431 -20.8431 -20.8402 -20.8402 -20.8295 -20.8295 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1513 -11.1513 -11.1512 -11.1512 -5.2762 -5.2762 -5.0971 -5.0971 -4.3763 -4.3763 -4.2535 -4.2535 -1.1720 -1.1720 -1.0817 -1.0817 0.7389 0.7389 1.3796 1.3796 1.5138 1.5138 1.7793 1.7793 2.1315 2.1315 2.2694 2.2694 2.4780 2.4780 2.6864 2.6864 2.8754 2.8754 3.2214 3.2214 4.3154 4.3154 4.3746 4.3746 4.5398 4.5398 4.7333 4.7333 5.0683 5.0683 5.1264 5.1264 5.3666 5.3666 5.9030 5.9030 6.0125 6.0125 6.2394 6.2394 6.7686 6.7686 7.1663 7.1663 7.4704 7.4704 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9868 0.9868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3298-0.4239 ( 26633 PWs) bands (ev): -49.2041 -49.2041 -49.2032 -49.2032 -49.2015 -49.2015 -49.2006 -49.2006 -49.0069 -49.0069 -49.0069 -49.0069 -48.9896 -48.9896 -48.9878 -48.9878 -48.9876 -48.9876 -48.9858 -48.9858 -21.2584 -21.2584 -21.2542 -21.2542 -21.2495 -21.2495 -21.2444 -21.2444 -21.0878 -21.0878 -21.0868 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6.7527 6.7527 7.1597 7.1597 7.2342 7.2342 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.6363 0.6363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6596-0.0925 ( 26689 PWs) bands (ev): -49.2041 -49.2041 -49.2032 -49.2032 -49.2015 -49.2015 -49.2006 -49.2006 -49.0069 -49.0069 -49.0069 -49.0069 -48.9896 -48.9896 -48.9878 -48.9878 -48.9877 -48.9877 -48.9859 -48.9859 -21.2584 -21.2584 -21.2543 -21.2543 -21.2496 -21.2496 -21.2444 -21.2444 -21.0886 -21.0886 -21.0877 -21.0877 -21.0850 -21.0850 -21.0775 -21.0775 -21.0768 -21.0768 -21.0670 -21.0670 -21.0618 -21.0618 -21.0606 -21.0606 -21.0560 -21.0560 -21.0519 -21.0519 -21.0457 -21.0457 -21.0416 -21.0416 -21.0406 -21.0406 -21.0355 -21.0355 -20.8959 -20.8959 -20.8950 -20.8950 -20.8824 -20.8824 -20.8789 -20.8789 -20.8769 -20.8769 -20.8716 -20.8716 -20.8653 -20.8653 -20.8643 -20.8643 -20.8606 -20.8606 -20.8432 -20.8432 -20.8402 -20.8402 -20.8294 -20.8294 -11.6616 -11.6616 -11.6615 -11.6615 -11.6292 -11.6292 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1741 -11.1741 -11.1739 -11.1739 -11.1513 -11.1513 -11.1511 -11.1511 -5.1539 -5.1539 -5.0623 -5.0623 -4.3498 -4.3498 -4.3084 -4.3084 -1.0750 -1.0750 -0.8310 -0.8310 1.0127 1.0127 1.0738 1.0738 1.1140 1.1140 1.4417 1.4417 1.5917 1.5917 1.7616 1.7616 1.8423 1.8423 2.1539 2.1539 2.6134 2.6134 2.8694 2.8694 3.9954 3.9954 5.3180 5.3180 5.4261 5.4261 5.7495 5.7495 5.9647 5.9647 6.0832 6.0832 6.1776 6.1776 6.3660 6.3660 6.4831 6.4831 6.8110 6.8110 6.8688 6.8688 7.0973 7.0973 7.1529 7.1529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6596 0.2852 ( 26629 PWs) bands (ev): -49.2041 -49.2041 -49.2032 -49.2032 -49.2015 -49.2015 -49.2006 -49.2006 -49.0069 -49.0069 -49.0069 -49.0069 -48.9896 -48.9896 -48.9878 -48.9878 -48.9877 -48.9877 -48.9859 -48.9859 -21.2584 -21.2584 -21.2543 -21.2543 -21.2495 -21.2495 -21.2444 -21.2444 -21.0886 -21.0886 -21.0877 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7.0750 7.0750 7.1293 7.1293 7.2759 7.2759 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6596-0.4701 ( 26657 PWs) bands (ev): -49.2041 -49.2041 -49.2032 -49.2032 -49.2015 -49.2015 -49.2006 -49.2006 -49.0069 -49.0069 -49.0069 -49.0069 -48.9896 -48.9896 -48.9878 -48.9878 -48.9877 -48.9877 -48.9859 -48.9859 -21.2584 -21.2584 -21.2543 -21.2543 -21.2495 -21.2495 -21.2444 -21.2444 -21.0884 -21.0884 -21.0879 -21.0879 -21.0840 -21.0840 -21.0778 -21.0778 -21.0757 -21.0757 -21.0687 -21.0687 -21.0620 -21.0620 -21.0604 -21.0604 -21.0566 -21.0566 -21.0516 -21.0516 -21.0460 -21.0460 -21.0421 -21.0421 -21.0402 -21.0402 -21.0347 -21.0347 -20.8957 -20.8957 -20.8952 -20.8952 -20.8820 -20.8820 -20.8790 -20.8790 -20.8769 -20.8769 -20.8718 -20.8718 -20.8651 -20.8651 -20.8642 -20.8642 -20.8609 -20.8609 -20.8431 -20.8431 -20.8402 -20.8402 -20.8294 -20.8294 -11.6615 -11.6615 -11.6615 -11.6615 -11.6292 -11.6292 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1741 -11.1741 -11.1739 -11.1739 -11.1513 -11.1513 -11.1511 -11.1511 -5.1121 -5.1121 -5.0767 -5.0767 -4.4016 -4.4016 -4.2825 -4.2825 -1.1431 -1.1431 -0.9304 -0.9304 0.7871 0.7871 0.9628 0.9628 1.3171 1.3171 1.5228 1.5228 1.5973 1.5973 1.7754 1.7754 2.1452 2.1452 2.6459 2.6459 2.8988 2.8988 3.1934 3.1934 4.0929 4.0929 4.5897 4.5897 4.7196 4.7196 5.3632 5.3632 5.3874 5.3874 5.6394 5.6394 5.7937 5.7937 5.9438 5.9438 6.6471 6.6471 6.6601 6.6601 6.8044 6.8044 6.8919 6.8919 7.3551 7.3551 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 26626 PWs) bands (ev): -49.2039 -49.2039 -49.2035 -49.2035 -49.2012 -49.2012 -49.2008 -49.2008 -49.0069 -49.0069 -49.0069 -49.0069 -48.9894 -48.9894 -48.9887 -48.9887 -48.9867 -48.9867 -48.9861 -48.9861 -21.2577 -21.2577 -21.2557 -21.2557 -21.2477 -21.2477 -21.2454 -21.2454 -21.0873 -21.0873 -21.0864 -21.0864 -21.0828 -21.0828 -21.0798 -21.0798 -21.0723 -21.0723 -21.0694 -21.0694 -21.0618 -21.0618 -21.0611 -21.0611 -21.0548 -21.0548 -21.0522 -21.0522 -21.0468 -21.0468 -21.0454 -21.0454 -21.0384 -21.0384 -21.0358 -21.0358 -20.8959 -20.8959 -20.8952 -20.8952 -20.8826 -20.8826 -20.8804 -20.8804 -20.8755 -20.8755 -20.8726 -20.8726 -20.8650 -20.8650 -20.8642 -20.8642 -20.8561 -20.8561 -20.8491 -20.8491 -20.8354 -20.8354 -20.8311 -20.8311 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1513 -11.1513 -11.1512 -11.1512 -5.3266 -5.3266 -5.2067 -5.2067 -4.2593 -4.2593 -4.2477 -4.2477 -1.2526 -1.2526 -1.2130 -1.2130 0.7808 0.7808 1.6296 1.6296 2.2882 2.2882 2.3052 2.3052 2.3469 2.3469 2.3965 2.3965 2.5096 2.5096 2.5736 2.5736 2.9309 2.9309 3.0438 3.0438 3.7767 3.7767 3.8737 3.8737 4.1207 4.1207 4.3880 4.3880 4.9713 4.9713 5.0360 5.0360 5.6346 5.6346 5.7460 5.7460 6.4056 6.4056 6.5540 6.5540 6.6594 6.6594 6.9916 6.9916 7.4480 7.4480 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3777 ( 26646 PWs) bands (ev): -49.2039 -49.2039 -49.2035 -49.2035 -49.2012 -49.2012 -49.2008 -49.2008 -49.0069 -49.0069 -49.0069 -49.0069 -48.9894 -48.9894 -48.9887 -48.9887 -48.9868 -48.9868 -48.9861 -48.9861 -21.2577 -21.2577 -21.2557 -21.2557 -21.2477 -21.2477 -21.2454 -21.2454 -21.0873 -21.0873 -21.0864 -21.0864 -21.0818 -21.0818 -21.0793 -21.0793 -21.0727 -21.0727 -21.0702 -21.0702 -21.0625 -21.0625 -21.0619 -21.0619 -21.0546 -21.0546 -21.0531 -21.0531 -21.0458 -21.0458 -21.0446 -21.0446 -21.0384 -21.0384 -21.0361 -21.0361 -20.8957 -20.8957 -20.8953 -20.8953 -20.8827 -20.8827 -20.8805 -20.8805 -20.8756 -20.8756 -20.8726 -20.8726 -20.8647 -20.8647 -20.8643 -20.8643 -20.8564 -20.8564 -20.8492 -20.8492 -20.8353 -20.8353 -20.8311 -20.8311 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1513 -11.1513 -11.1512 -11.1512 -5.2566 -5.2566 -5.1590 -5.1590 -4.4151 -4.4151 -4.3553 -4.3553 -0.9095 -0.9095 -0.8822 -0.8822 0.8946 0.8946 1.2585 1.2585 1.4420 1.4420 1.8734 1.8734 2.0397 2.0397 2.2793 2.2793 2.3716 2.3716 2.6728 2.6728 2.9916 2.9916 3.1060 3.1060 4.0429 4.0429 4.1703 4.1703 4.8622 4.8622 5.1365 5.1365 5.3266 5.3266 5.4494 5.4494 5.8373 5.8373 6.1303 6.1303 6.2644 6.2644 6.5274 6.5274 6.6688 6.6688 6.7788 6.7788 6.9987 6.9987 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3298-0.0462 ( 26661 PWs) bands (ev): -49.2039 -49.2039 -49.2035 -49.2035 -49.2012 -49.2012 -49.2008 -49.2008 -49.0069 -49.0069 -49.0069 -49.0069 -48.9894 -48.9894 -48.9887 -48.9887 -48.9868 -48.9868 -48.9861 -48.9861 -21.2577 -21.2577 -21.2557 -21.2557 -21.2477 -21.2477 -21.2454 -21.2454 -21.0876 -21.0876 -21.0869 -21.0869 -21.0835 -21.0835 -21.0801 -21.0801 -21.0727 -21.0727 -21.0693 -21.0693 -21.0617 -21.0617 -21.0607 -21.0607 -21.0547 -21.0547 -21.0520 -21.0520 -21.0467 -21.0467 -21.0453 -21.0453 -21.0381 -21.0381 -21.0359 -21.0359 -20.8958 -20.8958 -20.8952 -20.8952 -20.8822 -20.8822 -20.8801 -20.8801 -20.8758 -20.8758 -20.8730 -20.8730 -20.8650 -20.8650 -20.8644 -20.8644 -20.8563 -20.8563 -20.8492 -20.8492 -20.8354 -20.8354 -20.8311 -20.8311 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1512 -11.1512 -11.1512 -11.1512 -5.2621 -5.2621 -5.1592 -5.1592 -4.2822 -4.2822 -4.2735 -4.2735 -1.1801 -1.1801 -1.0987 -1.0987 0.8622 0.8622 1.3900 1.3900 1.6443 1.6443 1.7604 1.7604 1.9958 1.9958 2.1320 2.1320 2.3366 2.3366 2.5698 2.5698 2.8792 2.8792 2.9385 2.9385 4.1001 4.1001 4.4730 4.4730 4.7679 4.7679 4.9905 4.9905 5.3063 5.3063 5.4821 5.4821 5.7712 5.7712 6.0231 6.0231 6.0305 6.0305 6.2406 6.2406 6.3825 6.3825 6.7697 6.7697 7.2834 7.2834 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3298 0.3314 ( 26639 PWs) bands (ev): -49.2039 -49.2039 -49.2035 -49.2035 -49.2012 -49.2012 -49.2008 -49.2008 -49.0069 -49.0069 -49.0069 -49.0069 -48.9894 -48.9894 -48.9887 -48.9887 -48.9868 -48.9868 -48.9861 -48.9861 -21.2577 -21.2577 -21.2557 -21.2557 -21.2477 -21.2477 -21.2454 -21.2454 -21.0877 -21.0877 -21.0869 -21.0869 -21.0824 -21.0824 -21.0796 -21.0796 -21.0729 -21.0729 -21.0704 -21.0704 -21.0618 -21.0618 -21.0609 -21.0609 -21.0549 -21.0549 -21.0530 -21.0530 -21.0462 -21.0462 -21.0446 -21.0446 -21.0379 -21.0379 -21.0357 -21.0357 -20.8957 -20.8957 -20.8953 -20.8953 -20.8823 -20.8823 -20.8801 -20.8801 -20.8758 -20.8758 -20.8730 -20.8730 -20.8647 -20.8647 -20.8644 -20.8644 -20.8565 -20.8565 -20.8492 -20.8492 -20.8353 -20.8353 -20.8311 -20.8311 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1512 -11.1512 -11.1512 -11.1512 -5.2325 -5.2325 -5.1428 -5.1428 -4.3476 -4.3476 -4.2860 -4.2860 -1.1566 -1.1566 -1.1122 -1.1122 0.8638 0.8638 1.1979 1.1979 1.6780 1.6780 1.9716 1.9716 2.1257 2.1257 2.2126 2.2126 2.4120 2.4120 2.6131 2.6131 2.7990 2.7990 3.0470 3.0470 4.2160 4.2160 4.3770 4.3770 4.6236 4.6236 4.8398 4.8398 5.0032 5.0032 5.2459 5.2459 5.6041 5.6041 6.0426 6.0426 6.2572 6.2572 6.3852 6.3852 6.6600 6.6600 6.7798 6.7798 7.0813 7.0813 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3298-0.4239 ( 26650 PWs) bands (ev): -49.2039 -49.2039 -49.2035 -49.2035 -49.2012 -49.2012 -49.2008 -49.2008 -49.0069 -49.0069 -49.0069 -49.0069 -48.9894 -48.9894 -48.9887 -48.9887 -48.9868 -48.9868 -48.9861 -48.9861 -21.2577 -21.2577 -21.2557 -21.2557 -21.2477 -21.2477 -21.2453 -21.2453 -21.0877 -21.0877 -21.0869 -21.0869 -21.0825 -21.0825 -21.0796 -21.0796 -21.0731 -21.0731 -21.0701 -21.0701 -21.0619 -21.0619 -21.0611 -21.0611 -21.0553 -21.0553 -21.0522 -21.0522 -21.0462 -21.0462 -21.0447 -21.0447 -21.0379 -21.0379 -21.0358 -21.0358 -20.8956 -20.8956 -20.8953 -20.8953 -20.8822 -20.8822 -20.8801 -20.8801 -20.8758 -20.8758 -20.8730 -20.8730 -20.8648 -20.8648 -20.8645 -20.8645 -20.8565 -20.8565 -20.8492 -20.8492 -20.8353 -20.8353 -20.8311 -20.8311 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1512 -11.1512 -11.1512 -11.1512 -5.1869 -5.1869 -5.1153 -5.1153 -4.4274 -4.4274 -4.3751 -4.3751 -0.8518 -0.8518 -0.7731 -0.7731 0.9223 0.9223 1.0126 1.0126 1.1353 1.1353 1.4754 1.4754 1.6610 1.6610 2.0015 2.0015 2.3985 2.3985 2.7424 2.7424 3.0575 3.0575 3.1876 3.1876 4.4187 4.4187 4.6614 4.6614 5.0390 5.0390 5.1562 5.1562 5.2759 5.2759 5.6430 5.6430 5.6835 5.6835 5.8581 5.8581 6.1716 6.1716 6.3908 6.3908 6.8413 6.8413 6.9781 6.9781 7.0382 7.0382 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6596-0.0925 ( 26684 PWs) bands (ev): -49.2039 -49.2039 -49.2035 -49.2035 -49.2012 -49.2012 -49.2008 -49.2008 -49.0069 -49.0069 -49.0069 -49.0069 -48.9894 -48.9894 -48.9887 -48.9887 -48.9868 -48.9868 -48.9861 -48.9861 -21.2577 -21.2577 -21.2558 -21.2558 -21.2478 -21.2478 -21.2454 -21.2454 -21.0886 -21.0886 -21.0880 -21.0880 -21.0837 -21.0837 -21.0806 -21.0806 -21.0732 -21.0732 -21.0692 -21.0692 -21.0613 -21.0613 -21.0607 -21.0607 -21.0544 -21.0544 -21.0521 -21.0521 -21.0463 -21.0463 -21.0448 -21.0448 -21.0377 -21.0377 -21.0359 -21.0359 -20.8957 -20.8957 -20.8952 -20.8952 -20.8815 -20.8815 -20.8797 -20.8797 -20.8762 -20.8762 -20.8738 -20.8738 -20.8650 -20.8650 -20.8647 -20.8647 -20.8565 -20.8565 -20.8493 -20.8493 -20.8352 -20.8352 -20.8310 -20.8310 -11.6616 -11.6616 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1512 -11.1512 -11.1512 -11.1512 -5.1291 -5.1291 -5.0831 -5.0831 -4.3424 -4.3424 -4.3217 -4.3217 -1.0194 -1.0194 -0.8979 -0.8979 0.8340 0.8340 0.9032 0.9032 1.3728 1.3728 1.4226 1.4226 1.5233 1.5233 1.8055 1.8055 1.9891 1.9891 2.2555 2.2555 2.8403 2.8403 2.8949 2.8949 4.3533 4.3533 5.0644 5.0644 5.2157 5.2157 5.3343 5.3343 5.4028 5.4028 5.8747 5.8747 5.9463 5.9463 5.9884 5.9884 6.5287 6.5287 6.6047 6.6047 6.8387 6.8387 6.8873 6.8873 7.4432 7.4433 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6596 0.2852 ( 26655 PWs) bands (ev): -49.2039 -49.2039 -49.2035 -49.2035 -49.2012 -49.2012 -49.2008 -49.2008 -49.0069 -49.0069 -49.0069 -49.0069 -48.9893 -48.9893 -48.9887 -48.9887 -48.9868 -48.9868 -48.9861 -48.9861 -21.2577 -21.2577 -21.2558 -21.2558 -21.2478 -21.2478 -21.2454 -21.2454 -21.0885 -21.0885 -21.0879 -21.0879 -21.0830 -21.0830 -21.0800 -21.0800 -21.0733 -21.0733 -21.0705 -21.0705 -21.0610 -21.0610 -21.0603 -21.0603 -21.0553 -21.0553 -21.0528 -21.0528 -21.0463 -21.0463 -21.0448 -21.0448 -21.0373 -21.0373 -21.0352 -21.0352 -20.8956 -20.8956 -20.8953 -20.8953 -20.8814 -20.8814 -20.8796 -20.8796 -20.8762 -20.8762 -20.8738 -20.8738 -20.8649 -20.8649 -20.8646 -20.8646 -20.8566 -20.8566 -20.8492 -20.8492 -20.8352 -20.8352 -20.8310 -20.8310 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1512 -11.1512 -11.1511 -11.1511 -5.1422 -5.1422 -5.0929 -5.0929 -4.3173 -4.3173 -4.2570 -4.2570 -1.2756 -1.2756 -1.1766 -1.1766 0.6647 0.6647 0.7722 0.7722 1.6607 1.6607 1.9926 1.9926 2.1016 2.1016 2.2192 2.2192 2.3640 2.3640 2.5453 2.5453 2.7184 2.7184 3.0589 3.0589 3.9469 3.9469 4.2520 4.2520 4.5322 4.5322 4.7248 4.7248 4.9797 4.9797 5.1191 5.1191 5.4507 5.4507 5.6109 5.6109 6.3292 6.3292 6.8871 6.8871 7.1523 7.1523 7.2538 7.2538 7.5646 7.5647 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6596-0.4701 ( 26627 PWs) bands (ev): -49.2039 -49.2039 -49.2035 -49.2035 -49.2012 -49.2012 -49.2008 -49.2008 -49.0069 -49.0069 -49.0069 -49.0069 -48.9893 -48.9893 -48.9887 -48.9887 -48.9868 -48.9868 -48.9861 -48.9861 -21.2577 -21.2577 -21.2558 -21.2558 -21.2477 -21.2477 -21.2453 -21.2453 -21.0884 -21.0884 -21.0879 -21.0879 -21.0829 -21.0829 -21.0801 -21.0801 -21.0733 -21.0733 -21.0703 -21.0703 -21.0611 -21.0611 -21.0604 -21.0604 -21.0554 -21.0554 -21.0523 -21.0523 -21.0463 -21.0463 -21.0449 -21.0449 -21.0373 -21.0373 -21.0353 -21.0353 -20.8956 -20.8956 -20.8953 -20.8953 -20.8813 -20.8813 -20.8796 -20.8796 -20.8762 -20.8762 -20.8738 -20.8738 -20.8650 -20.8650 -20.8647 -20.8647 -20.8566 -20.8566 -20.8492 -20.8492 -20.8352 -20.8352 -20.8310 -20.8310 -11.6615 -11.6615 -11.6615 -11.6615 -11.6291 -11.6291 -11.6290 -11.6290 -11.2155 -11.2155 -11.2155 -11.2155 -11.1740 -11.1740 -11.1739 -11.1739 -11.1512 -11.1512 -11.1511 -11.1511 -5.1010 -5.1010 -5.0833 -5.0833 -4.3749 -4.3749 -4.3154 -4.3154 -1.0972 -1.0972 -0.9915 -0.9915 0.6645 0.6645 0.7403 0.7403 1.4641 1.4641 1.5345 1.5345 1.8589 1.8589 1.9913 1.9913 2.4116 2.4116 2.6035 2.6035 2.8042 2.8042 3.0752 3.0752 4.1332 4.1332 4.5496 4.5496 4.6877 4.6877 4.9074 4.9074 5.0183 5.0183 5.4091 5.4091 5.7341 5.7341 5.8889 5.8889 6.2418 6.2418 6.4598 6.4598 7.3033 7.3033 7.4290 7.4290 7.4592 7.4592 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.2800 ev ! total energy = -1362.57530345 Ry Harris-Foulkes estimate = -1362.57530345 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1145.46012614 Ry hartree contribution = 616.24306403 Ry xc contribution = -261.28797084 Ry ewald contribution = -572.07017485 Ry smearing contrib. (-TS) = -0.00009565 Ry convergence has been achieved in 10 iterations Writing output data file Na5GaGe2.save init_run : 8.27s CPU 8.46s WALL ( 1 calls) electrons : 266.19s CPU 271.56s WALL ( 1 calls) Called by init_run: wfcinit : 7.56s CPU 7.66s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 228.68s CPU 232.98s WALL ( 11 calls) sum_band : 36.09s CPU 36.75s WALL ( 11 calls) v_of_rho : 0.17s CPU 0.17s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.16s CPU 0.16s WALL ( 11 calls) newd : 1.03s CPU 1.45s WALL ( 11 calls) mix_rho : 0.15s CPU 0.15s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.36s WALL ( 368 calls) cegterg : 224.96s CPU 229.18s WALL ( 176 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.83s WALL ( 176 calls) addusdens : 0.80s CPU 1.14s WALL ( 11 calls) Called by *egterg: h_psi : 164.07s CPU 165.45s WALL ( 750 calls) s_psi : 6.01s CPU 6.01s WALL ( 750 calls) g_psi : 0.21s CPU 0.19s WALL ( 558 calls) cdiaghg : 38.21s CPU 38.46s WALL ( 718 calls) cegterg:over : 8.86s CPU 8.79s WALL ( 558 calls) cegterg:upda : 6.29s CPU 6.27s WALL ( 558 calls) cegterg:last : 2.92s CPU 2.90s WALL ( 176 calls) cdiaghg:chol : 1.28s CPU 1.44s WALL ( 718 calls) cdiaghg:inve : 1.24s CPU 1.22s WALL ( 718 calls) cdiaghg:para : 3.07s CPU 3.18s WALL ( 1436 calls) Called by h_psi: h_psi:vloc : 150.74s CPU 152.12s WALL ( 750 calls) h_psi:vnl : 12.78s CPU 12.77s WALL ( 750 calls) add_vuspsi : 5.61s CPU 5.64s WALL ( 750 calls) General routines calbec : 9.95s CPU 9.84s WALL ( 926 calls) fft : 0.49s CPU 0.53s WALL ( 335 calls) ffts : 0.09s CPU 0.10s WALL ( 88 calls) fftw : 174.98s CPU 176.88s WALL ( 331300 calls) interpolate : 0.22s CPU 0.23s WALL ( 88 calls) Parallel routines fft_scatter : 108.98s CPU 110.43s WALL ( 331723 calls) PWSCF : 4m50.67s CPU 5m 1.04s WALL This run was terminated on: 21:51:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=