Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59:12 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 file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 41 25 6 2473 1151 162 Max 42 26 7 2486 1180 173 Sum 3011 1819 499 178615 83967 12127 bravais-lattice index = 14 lattice parameter (alat) = 8.1069 a.u. unit-cell volume = 1523.3482 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 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)= 8.106924 celldm(2)= 1.585315 celldm(3)= 1.803497 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 1.585315 0.000000 ) a(3) = ( 0.000000 0.000000 1.803497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.630790 -0.000000 ) b(3) = ( 0.000000 0.000000 0.554478 ) PseudoPot. # 1 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 PseudoPot. # 2 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ga 13.00 69.72300 Ga( 1.00) Rh 17.00 102.90550 Rh( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7926573 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9017483 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7926573 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9017483 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7926573 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9017483 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7926573 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9017483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.1848262), wk = 0.0444444 k( 3) = ( 0.0000000 0.2102632 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2102632 0.1848262), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1848262), wk = 0.0888889 k( 7) = ( 0.2000000 0.2102632 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2102632 0.1848262), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1848262), wk = 0.0888889 k( 11) = ( 0.4000000 0.2102632 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2102632 0.1848262), wk = 0.1777778 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 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 178615 G-vectors FFT dimensions: ( 50, 80, 90) Smooth grid: 83967 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 318, 196) NL pseudopotentials 0.99 Mb ( 159, 408) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2475) G-vector shells 0.01 Mb ( 1258) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.80 Mb ( 318, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 0.98 Mb ( 8000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 163.97091, renormalised to 164.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 63.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 16.9 secs total energy = -1922.93912226 Ry Harris-Foulkes estimate = -1925.24682993 Ry estimated scf accuracy < 2.75099707 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 4.9 total cpu time spent up to now is 33.7 secs total energy = -1918.36064534 Ry Harris-Foulkes estimate = -1930.37545764 Ry estimated scf accuracy < 54.12038892 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-03, avg # of iterations = 3.3 total cpu time spent up to now is 47.3 secs total energy = -1924.75424105 Ry Harris-Foulkes estimate = -1924.85779914 Ry estimated scf accuracy < 0.45544157 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 2.0 total cpu time spent up to now is 56.1 secs total energy = -1924.74088866 Ry Harris-Foulkes estimate = -1924.78380078 Ry estimated scf accuracy < 0.18876288 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 2.5 total cpu time spent up to now is 65.4 secs total energy = -1924.74292573 Ry Harris-Foulkes estimate = -1924.75495735 Ry estimated scf accuracy < 0.03617444 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-05, avg # of iterations = 3.9 total cpu time spent up to now is 77.8 secs total energy = -1924.74995505 Ry Harris-Foulkes estimate = -1924.75064389 Ry estimated scf accuracy < 0.00205922 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 2.5 total cpu time spent up to now is 87.7 secs total energy = -1924.75024455 Ry Harris-Foulkes estimate = -1924.75026955 Ry estimated scf accuracy < 0.00005933 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-08, avg # of iterations = 3.6 total cpu time spent up to now is 101.7 secs total energy = -1924.75026283 Ry Harris-Foulkes estimate = -1924.75026844 Ry estimated scf accuracy < 0.00001986 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 110.4 secs total energy = -1924.75026409 Ry Harris-Foulkes estimate = -1924.75026460 Ry estimated scf accuracy < 0.00000150 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-10, avg # of iterations = 3.1 total cpu time spent up to now is 121.6 secs total energy = -1924.75026441 Ry Harris-Foulkes estimate = -1924.75026442 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 3.0 total cpu time spent up to now is 134.5 secs total energy = -1924.75026442 Ry Harris-Foulkes estimate = -1924.75026442 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-12, avg # of iterations = 2.6 total cpu time spent up to now is 144.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10483 PWs) bands (ev): -63.5422 -63.5422 -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -34.1573 -34.1573 -34.1569 -34.1569 -34.1568 -34.1568 -34.1556 -34.1556 -30.2697 -30.2697 -30.2687 -30.2687 -30.2687 -30.2687 -30.2673 -30.2673 -30.2580 -30.2580 -30.2555 -30.2555 -30.2541 -30.2541 -30.2523 -30.2523 -27.8221 -27.8221 -27.8055 -27.8055 -27.7854 -27.7854 -27.7772 -27.7772 -8.9166 -8.9166 -8.8798 -8.8798 -8.8349 -8.8349 -8.7719 -8.7719 -7.5626 -7.5626 -7.5376 -7.5376 -7.4952 -7.4952 -7.4378 -7.4378 -7.3794 -7.3794 -7.3453 -7.3453 -7.2895 -7.2895 -7.2746 -7.2746 -0.2565 -0.2565 -0.2484 -0.2484 -0.2427 -0.2427 -0.2399 -0.2399 -0.2234 -0.2234 -0.2215 -0.2215 -0.2169 -0.2169 -0.2068 -0.2068 0.1949 0.1949 0.1977 0.1977 0.2003 0.2003 0.2040 0.2040 0.2204 0.2204 0.2279 0.2279 0.2353 0.2353 0.2383 0.2383 0.2446 0.2446 0.2476 0.2476 0.2487 0.2487 0.2591 0.2591 5.8136 5.8136 7.3388 7.3388 8.0058 8.0058 8.1751 8.1751 10.0987 10.0987 10.7434 10.7434 10.9046 10.9046 10.9374 10.9374 11.0527 11.0527 11.1960 11.1960 11.4685 11.4685 11.4894 11.4894 11.6206 11.6206 11.6657 11.6657 11.8603 11.8603 11.9837 11.9837 12.0138 12.0138 12.1598 12.1598 12.2444 12.2444 12.3383 12.3383 12.3726 12.3726 12.3843 12.3843 12.5579 12.5579 12.9336 12.9336 13.0076 13.0076 13.2054 13.2054 13.4010 13.4010 14.0670 14.0670 14.2313 14.2313 14.5434 14.5434 14.5496 14.5496 15.0431 15.0431 15.5857 15.5857 15.8982 15.8982 16.2262 16.2262 16.4242 16.4242 16.7488 16.7488 17.2604 17.2604 17.2692 17.2692 17.4016 17.4016 17.5361 17.5361 17.5747 17.5747 17.7376 17.7376 17.9015 17.9015 18.0334 18.0334 18.2098 18.2098 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1848 ( 10514 PWs) bands (ev): -63.5422 -63.5422 -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -34.1572 -34.1572 -34.1571 -34.1571 -34.1563 -34.1563 -34.1558 -34.1558 -30.2694 -30.2694 -30.2690 -30.2690 -30.2683 -30.2683 -30.2676 -30.2676 -30.2573 -30.2573 -30.2560 -30.2560 -30.2538 -30.2538 -30.2528 -30.2528 -27.8186 -27.8186 -27.8106 -27.8106 -27.7824 -27.7824 -27.7786 -27.7786 -8.9104 -8.9104 -8.8940 -8.8940 -8.8140 -8.8140 -8.7844 -8.7844 -7.5574 -7.5574 -7.5457 -7.5457 -7.4786 -7.4786 -7.4502 -7.4502 -7.3719 -7.3719 -7.3545 -7.3545 -7.2862 -7.2862 -7.2788 -7.2788 -0.2554 -0.2554 -0.2516 -0.2516 -0.2416 -0.2416 -0.2403 -0.2403 -0.2214 -0.2214 -0.2196 -0.2196 -0.2163 -0.2163 -0.2102 -0.2102 0.1939 0.1939 0.1968 0.1968 0.2016 0.2016 0.2042 0.2042 0.2210 0.2210 0.2244 0.2244 0.2394 0.2394 0.2405 0.2405 0.2449 0.2449 0.2467 0.2467 0.2490 0.2490 0.2556 0.2556 6.1100 6.1100 6.8322 6.8322 8.0953 8.0953 8.1542 8.1542 10.2708 10.2708 10.6320 10.6320 10.9376 10.9376 11.0564 11.0564 11.1871 11.1871 11.2632 11.2632 11.3689 11.3689 11.4569 11.4569 11.5187 11.5187 11.6662 11.6662 11.7083 11.7083 11.7796 11.7796 12.0235 12.0235 12.1347 12.1347 12.1525 12.1525 12.2669 12.2669 12.4545 12.4545 12.5326 12.5326 12.6093 12.6093 12.8614 12.8614 13.0010 13.0010 13.4414 13.4414 13.6592 13.6592 14.2325 14.2325 14.3899 14.3899 14.6358 14.6358 14.6622 14.6622 15.2325 15.2325 15.5987 15.5987 15.7675 15.7675 15.9940 15.9940 16.0763 16.0763 16.2694 16.2694 16.5128 16.5128 16.9947 16.9947 17.3162 17.3162 17.3978 17.3978 17.5010 17.5010 17.6458 17.6458 18.2302 18.2302 18.5965 18.5965 18.8011 18.8011 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9783 0.9783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2103-0.0000 ( 10536 PWs) bands (ev): -63.5422 -63.5422 -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -34.1571 -34.1571 -34.1569 -34.1569 -34.1566 -34.1566 -34.1559 -34.1559 -30.2697 -30.2697 -30.2695 -30.2695 -30.2678 -30.2678 -30.2674 -30.2674 -30.2570 -30.2570 -30.2556 -30.2556 -30.2540 -30.2540 -30.2532 -30.2532 -27.8131 -27.8131 -27.7983 -27.7983 -27.7948 -27.7948 -27.7841 -27.7841 -8.8930 -8.8930 -8.8550 -8.8550 -8.8465 -8.8465 -8.7954 -8.7954 -7.5175 -7.5175 -7.5076 -7.5076 -7.4592 -7.4592 -7.4478 -7.4478 -7.3820 -7.3820 -7.3644 -7.3644 -7.3404 -7.3404 -7.3267 -7.3267 -0.2551 -0.2551 -0.2513 -0.2513 -0.2409 -0.2409 -0.2395 -0.2395 -0.2232 -0.2232 -0.2222 -0.2222 -0.2143 -0.2143 -0.2093 -0.2093 0.1963 0.1963 0.1990 0.1990 0.1994 0.1994 0.2025 0.2025 0.2211 0.2211 0.2247 0.2247 0.2384 0.2384 0.2393 0.2393 0.2444 0.2444 0.2471 0.2471 0.2509 0.2509 0.2566 0.2566 6.1787 6.1787 6.9812 6.9812 8.0437 8.0437 8.0553 8.0553 10.1672 10.1672 10.6057 10.6057 10.8957 10.8957 11.0001 11.0001 11.0264 11.0264 11.0868 11.0868 11.1934 11.1934 11.3393 11.3393 11.5704 11.5704 11.6494 11.6494 11.8426 11.8426 12.0206 12.0206 12.0276 12.0276 12.0351 12.0351 12.1708 12.1708 12.2964 12.2964 12.4517 12.4517 12.4941 12.4941 12.6585 12.6585 12.7695 12.7695 12.8615 12.8615 13.0666 13.0666 13.9200 13.9200 14.3562 14.3562 14.4821 14.4821 15.0798 15.0798 15.4112 15.4112 15.5805 15.5805 15.6294 15.6294 15.8842 15.8842 16.2089 16.2089 16.2576 16.2576 16.7682 16.7682 16.7970 16.7970 16.8862 16.8862 17.2773 17.2773 17.3479 17.3479 17.5060 17.5060 17.5479 17.5479 17.7400 17.7400 18.0580 18.0580 18.1387 18.1387 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9981 0.9981 0.0488 0.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2103 0.1848 ( 10511 PWs) bands (ev): -63.5422 -63.5422 -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -34.1570 -34.1570 -34.1569 -34.1569 -34.1564 -34.1564 -34.1561 -34.1561 -30.2695 -30.2695 -30.2694 -30.2694 -30.2678 -30.2678 -30.2676 -30.2676 -30.2564 -30.2564 -30.2555 -30.2555 -30.2543 -30.2543 -30.2537 -30.2537 -27.8105 -27.8105 -27.8042 -27.8042 -27.7900 -27.7900 -27.7857 -27.7857 -8.8870 -8.8870 -8.8719 -8.8719 -8.8261 -8.8261 -8.8044 -8.8044 -7.5129 -7.5129 -7.5073 -7.5073 -7.4556 -7.4556 -7.4487 -7.4487 -7.3828 -7.3828 -7.3758 -7.3758 -7.3345 -7.3345 -7.3291 -7.3291 -0.2542 -0.2542 -0.2522 -0.2522 -0.2411 -0.2411 -0.2403 -0.2403 -0.2213 -0.2213 -0.2202 -0.2202 -0.2148 -0.2148 -0.2117 -0.2117 0.1963 0.1963 0.1978 0.1978 0.2009 0.2009 0.2025 0.2025 0.2215 0.2215 0.2234 0.2234 0.2406 0.2406 0.2412 0.2412 0.2443 0.2443 0.2454 0.2454 0.2512 0.2512 0.2546 0.2546 6.4210 6.4210 6.8771 6.8771 7.8334 7.8334 7.9586 7.9586 10.3518 10.3518 10.4676 10.4676 10.6621 10.6621 10.8603 10.8603 11.1326 11.1326 11.2500 11.2500 11.4196 11.4196 11.4543 11.4543 11.4751 11.4751 11.5964 11.5964 11.7003 11.7003 11.8477 11.8477 12.0186 12.0186 12.1758 12.1758 12.2214 12.2214 12.3157 12.3157 12.4426 12.4426 12.4859 12.4859 12.5829 12.5829 12.8682 12.8682 13.0503 13.0503 13.4626 13.4626 14.1371 14.1371 14.4312 14.4312 14.5983 14.5983 14.7084 14.7084 15.1759 15.1759 15.3640 15.3640 15.6838 15.6838 15.8182 15.8182 15.9645 15.9645 16.1702 16.1702 16.2982 16.2982 16.4867 16.4867 16.9624 16.9624 17.1528 17.1528 17.3670 17.3670 17.4493 17.4493 18.0329 18.0329 18.1434 18.1434 18.4328 18.4328 18.5055 18.5055 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6834 0.6834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 10481 PWs) bands (ev): -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -34.1573 -34.1573 -34.1570 -34.1570 -34.1568 -34.1568 -34.1559 -34.1559 -30.2705 -30.2705 -30.2693 -30.2693 -30.2686 -30.2686 -30.2683 -30.2683 -30.2573 -30.2573 -30.2553 -30.2553 -30.2541 -30.2541 -30.2525 -30.2525 -27.8188 -27.8188 -27.8054 -27.8054 -27.7848 -27.7848 -27.7782 -27.7782 -8.9155 -8.9155 -8.8855 -8.8855 -8.8345 -8.8345 -8.7841 -8.7841 -7.5603 -7.5603 -7.5487 -7.5487 -7.4843 -7.4843 -7.4426 -7.4426 -7.3988 -7.3988 -7.3681 -7.3681 -7.2890 -7.2890 -7.2779 -7.2779 -0.2540 -0.2540 -0.2491 -0.2491 -0.2420 -0.2420 -0.2413 -0.2413 -0.2219 -0.2219 -0.2208 -0.2208 -0.2174 -0.2174 -0.2093 -0.2093 0.1977 0.1977 0.1984 0.1984 0.1987 0.1987 0.2072 0.2072 0.2200 0.2200 0.2259 0.2259 0.2353 0.2353 0.2371 0.2371 0.2439 0.2439 0.2483 0.2483 0.2508 0.2508 0.2557 0.2557 6.1763 6.1763 7.4864 7.4864 8.0965 8.0965 8.1045 8.1045 10.5166 10.5166 10.8408 10.8408 10.8915 10.8915 11.1016 11.1016 11.1474 11.1474 11.1998 11.1998 11.3896 11.3896 11.4289 11.4289 11.5084 11.5084 11.8099 11.8099 11.9298 11.9298 12.0351 12.0351 12.0463 12.0463 12.1436 12.1436 12.2181 12.2181 12.3768 12.3768 12.4687 12.4687 12.6009 12.6009 12.7102 12.7102 12.8021 12.8021 12.8511 12.8511 13.0084 13.0084 13.3369 13.3369 13.9601 13.9601 13.9828 13.9828 14.2100 14.2100 14.5370 14.5370 14.6297 14.6297 14.8804 14.8804 15.8663 15.8663 15.9232 15.9232 16.0009 16.0009 16.2033 16.2033 16.5820 16.5820 16.8095 16.8095 17.3391 17.3391 17.3881 17.3881 17.7969 17.7969 17.9849 17.9849 18.0917 18.0917 18.5044 18.5044 18.5534 18.5534 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1848 ( 10482 PWs) bands (ev): -63.5422 -63.5422 -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -34.1573 -34.1573 -34.1572 -34.1572 -34.1565 -34.1565 -34.1561 -34.1561 -30.2703 -30.2703 -30.2696 -30.2696 -30.2687 -30.2687 -30.2682 -30.2682 -30.2568 -30.2568 -30.2558 -30.2558 -30.2538 -30.2538 -30.2528 -30.2528 -27.8159 -27.8159 -27.8094 -27.8094 -27.7825 -27.7825 -27.7794 -27.7794 -8.9101 -8.9101 -8.8963 -8.8963 -8.8187 -8.8187 -8.7946 -8.7946 -7.5567 -7.5567 -7.5502 -7.5502 -7.4771 -7.4771 -7.4563 -7.4563 -7.3889 -7.3889 -7.3736 -7.3736 -7.2866 -7.2866 -7.2808 -7.2808 -0.2540 -0.2540 -0.2492 -0.2492 -0.2421 -0.2421 -0.2415 -0.2415 -0.2213 -0.2213 -0.2195 -0.2195 -0.2165 -0.2165 -0.2116 -0.2116 0.1951 0.1951 0.1993 0.1993 0.2020 0.2020 0.2056 0.2056 0.2209 0.2209 0.2241 0.2241 0.2353 0.2353 0.2383 0.2383 0.2454 0.2454 0.2474 0.2474 0.2514 0.2514 0.2539 0.2539 6.4433 6.4433 7.0756 7.0756 8.1029 8.1029 8.1128 8.1128 10.5886 10.5886 10.7620 10.7620 10.9334 10.9334 11.0893 11.0893 11.2050 11.2050 11.3153 11.3153 11.3630 11.3630 11.4378 11.4378 11.5151 11.5151 11.7750 11.7750 11.9035 11.9035 11.9434 11.9434 11.9932 11.9932 12.1437 12.1437 12.1889 12.1889 12.2824 12.2824 12.4640 12.4640 12.5423 12.5423 12.6337 12.6337 12.7785 12.7785 13.1110 13.1110 13.5624 13.5624 13.6381 13.6381 13.7028 13.7028 14.0427 14.0427 14.0769 14.0769 14.4273 14.4273 14.9309 14.9309 15.0973 15.0973 15.3050 15.3050 15.7207 15.7207 15.8439 15.8439 16.0745 16.0745 16.2873 16.2873 17.0450 17.0450 17.3677 17.3677 17.5796 17.5796 17.6230 17.6230 17.8724 17.8724 17.9970 17.9970 18.5945 18.5945 18.7671 18.7671 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7417 0.7417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2103-0.0000 ( 10507 PWs) bands (ev): -63.5422 -63.5422 -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -34.1571 -34.1571 -34.1570 -34.1570 -34.1567 -34.1567 -34.1562 -34.1562 -30.2705 -30.2705 -30.2696 -30.2696 -30.2685 -30.2685 -30.2682 -30.2682 -30.2565 -30.2565 -30.2553 -30.2553 -30.2541 -30.2541 -30.2533 -30.2533 -27.8105 -27.8105 -27.7985 -27.7985 -27.7935 -27.7935 -27.7848 -27.7848 -8.8922 -8.8922 -8.8583 -8.8583 -8.8499 -8.8499 -8.8060 -8.8060 -7.5162 -7.5162 -7.5125 -7.5125 -7.4587 -7.4587 -7.4491 -7.4491 -7.4004 -7.4004 -7.3824 -7.3824 -7.3407 -7.3407 -7.3327 -7.3327 -0.2527 -0.2527 -0.2502 -0.2502 -0.2429 -0.2429 -0.2389 -0.2389 -0.2230 -0.2230 -0.2210 -0.2210 -0.2157 -0.2157 -0.2105 -0.2105 0.1982 0.1982 0.1993 0.1993 0.2002 0.2002 0.2057 0.2057 0.2212 0.2212 0.2244 0.2244 0.2362 0.2362 0.2382 0.2382 0.2419 0.2419 0.2471 0.2471 0.2522 0.2522 0.2553 0.2553 6.4960 6.4960 7.1699 7.1699 8.1187 8.1187 8.1332 8.1332 10.4653 10.4653 10.6006 10.6006 10.8901 10.8901 11.0251 11.0251 11.0903 11.0903 11.1716 11.1716 11.2197 11.2197 11.3944 11.3944 11.5410 11.5410 11.6025 11.6025 11.8810 11.8810 11.9819 11.9819 12.1299 12.1299 12.1915 12.1915 12.2843 12.2843 12.3117 12.3117 12.4306 12.4306 12.5162 12.5162 12.6957 12.6957 12.7389 12.7389 12.8235 12.8235 13.0008 13.0008 13.8753 13.8753 13.9084 13.9084 14.3671 14.3671 14.7705 14.7705 14.8238 14.8238 15.1321 15.1321 15.3184 15.3184 15.3599 15.3599 15.7961 15.7961 15.9173 15.9173 16.2660 16.2660 16.4119 16.4119 17.0114 17.0114 17.0255 17.0255 17.5123 17.5123 17.8030 17.8030 18.0114 18.0114 18.0797 18.0797 18.3345 18.3345 18.4577 18.4577 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2103 0.1848 ( 10507 PWs) bands (ev): -63.5422 -63.5422 -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -34.1571 -34.1571 -34.1570 -34.1570 -34.1566 -34.1566 -34.1563 -34.1563 -30.2702 -30.2702 -30.2698 -30.2698 -30.2685 -30.2685 -30.2682 -30.2682 -30.2561 -30.2561 -30.2554 -30.2554 -30.2542 -30.2542 -30.2536 -30.2536 -27.8083 -27.8083 -27.8029 -27.8029 -27.7899 -27.7899 -27.7862 -27.7862 -8.8870 -8.8870 -8.8734 -8.8734 -8.8323 -8.8323 -8.8137 -8.8137 -7.5142 -7.5142 -7.5118 -7.5118 -7.4554 -7.4554 -7.4512 -7.4512 -7.3988 -7.3988 -7.3904 -7.3904 -7.3375 -7.3375 -7.3338 -7.3338 -0.2525 -0.2525 -0.2501 -0.2501 -0.2424 -0.2424 -0.2404 -0.2404 -0.2215 -0.2215 -0.2195 -0.2195 -0.2160 -0.2160 -0.2124 -0.2124 0.1972 0.1972 0.1997 0.1997 0.2020 0.2020 0.2046 0.2046 0.2216 0.2216 0.2234 0.2234 0.2365 0.2365 0.2381 0.2381 0.2442 0.2442 0.2478 0.2478 0.2512 0.2512 0.2536 0.2536 6.7056 6.7056 7.0824 7.0824 7.9629 7.9629 8.0469 8.0469 10.4317 10.4317 10.4915 10.4915 10.7469 10.7469 10.8758 10.8758 11.2618 11.2618 11.3272 11.3272 11.3641 11.3641 11.4719 11.4719 11.5491 11.5491 11.6461 11.6461 11.8158 11.8158 11.9542 11.9542 12.0798 12.0798 12.2606 12.2606 12.2885 12.2885 12.3691 12.3691 12.4737 12.4737 12.5446 12.5446 12.6929 12.6929 12.7756 12.7756 12.9842 12.9842 13.1177 13.1177 13.4872 13.4872 13.9848 13.9848 14.5088 14.5088 14.5989 14.5989 14.8080 14.8080 14.8924 14.8924 15.3735 15.3735 15.5451 15.5451 15.7662 15.7662 15.9199 15.9199 16.2588 16.2588 16.5725 16.5725 16.8145 16.8145 17.1462 17.1462 17.3418 17.3418 17.6810 17.6810 17.9871 17.9871 18.2289 18.2289 18.3963 18.3963 18.5807 18.5807 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 10485 PWs) bands (ev): -63.5422 -63.5422 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -34.1572 -34.1572 -34.1571 -34.1571 -34.1569 -34.1569 -34.1565 -34.1565 -30.2715 -30.2715 -30.2706 -30.2706 -30.2694 -30.2694 -30.2692 -30.2692 -30.2558 -30.2558 -30.2551 -30.2551 -30.2539 -30.2539 -30.2531 -30.2531 -27.8119 -27.8119 -27.8068 -27.8068 -27.7831 -27.7831 -27.7806 -27.7806 -8.9103 -8.9103 -8.8987 -8.8987 -8.8287 -8.8287 -8.8098 -8.8098 -7.5602 -7.5602 -7.5598 -7.5598 -7.4661 -7.4661 -7.4399 -7.4399 -7.4365 -7.4365 -7.4097 -7.4097 -7.2883 -7.2883 -7.2839 -7.2839 -0.2493 -0.2493 -0.2480 -0.2480 -0.2444 -0.2444 -0.2423 -0.2423 -0.2201 -0.2201 -0.2192 -0.2192 -0.2180 -0.2180 -0.2140 -0.2140 0.1995 0.1995 0.2004 0.2004 0.2033 0.2033 0.2074 0.2074 0.2214 0.2214 0.2263 0.2263 0.2291 0.2291 0.2310 0.2310 0.2478 0.2478 0.2496 0.2496 0.2512 0.2512 0.2525 0.2525 7.1015 7.1015 7.7866 7.7866 7.9700 7.9700 7.9822 7.9822 10.5383 10.5383 10.7985 10.7985 10.8941 10.8941 10.9906 10.9906 11.4002 11.4002 11.4660 11.4660 11.6346 11.6346 11.6584 11.6584 11.7591 11.7591 11.8842 11.8842 11.9706 11.9706 12.0322 12.0322 12.2474 12.2474 12.2539 12.2539 12.3660 12.3660 12.4617 12.4617 12.5593 12.5593 12.5888 12.5888 12.6821 12.6821 12.6953 12.6953 12.7527 12.7527 13.0643 13.0643 13.2649 13.2649 13.4869 13.4869 13.5945 13.5945 13.9302 13.9302 13.9888 13.9888 14.4031 14.4031 14.6370 14.6370 14.7288 14.7288 15.0911 15.0911 15.1640 15.1640 16.2416 16.2416 16.7714 16.7714 17.0258 17.0258 17.0487 17.0487 17.5325 17.5325 17.6921 17.6921 17.8241 17.8241 17.9784 17.9784 18.0150 18.0150 18.4543 18.4543 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9444 0.9444 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1848 ( 10464 PWs) bands (ev): -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -34.1572 -34.1572 -34.1571 -34.1571 -34.1568 -34.1568 -34.1566 -34.1566 -30.2714 -30.2714 -30.2709 -30.2709 -30.2693 -30.2693 -30.2691 -30.2691 -30.2557 -30.2557 -30.2554 -30.2554 -30.2536 -30.2536 -30.2532 -30.2532 -27.8107 -27.8107 -27.8081 -27.8081 -27.7824 -27.7824 -27.7811 -27.7811 -8.9077 -8.9077 -8.9019 -8.9019 -8.8240 -8.8240 -8.8145 -8.8145 -7.5574 -7.5574 -7.5567 -7.5567 -7.4728 -7.4728 -7.4652 -7.4652 -7.4143 -7.4143 -7.4059 -7.4059 -7.2869 -7.2869 -7.2844 -7.2844 -0.2494 -0.2494 -0.2470 -0.2470 -0.2440 -0.2440 -0.2430 -0.2430 -0.2210 -0.2210 -0.2200 -0.2200 -0.2161 -0.2161 -0.2141 -0.2141 0.1997 0.1997 0.2017 0.2017 0.2035 0.2035 0.2060 0.2060 0.2213 0.2213 0.2239 0.2239 0.2305 0.2305 0.2321 0.2321 0.2474 0.2474 0.2487 0.2487 0.2521 0.2521 0.2530 0.2530 7.2697 7.2697 7.6125 7.6125 7.9621 7.9621 7.9673 7.9673 10.3208 10.3208 10.4139 10.4139 10.9982 10.9982 11.1306 11.1306 11.4061 11.4061 11.5716 11.5716 11.6292 11.6292 11.7725 11.7725 11.8823 11.8823 11.9545 11.9545 12.0394 12.0394 12.0906 12.0906 12.2295 12.2295 12.2993 12.2993 12.3716 12.3716 12.4350 12.4350 12.4741 12.4741 12.5457 12.5457 12.6801 12.6801 12.7709 12.7709 12.7950 12.7950 13.1877 13.1877 13.2849 13.2849 13.5688 13.5688 13.6484 13.6484 14.1075 14.1075 14.1954 14.1954 14.2471 14.2471 14.5568 14.5568 14.6869 14.6869 14.8259 14.8259 15.0661 15.0661 16.0503 16.0503 16.2081 16.2081 16.9710 16.9710 17.0648 17.0648 17.5947 17.5947 17.6636 17.6636 18.0134 18.0134 18.1149 18.1149 18.4428 18.4428 18.5216 18.5216 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2103-0.0000 ( 10479 PWs) bands (ev): -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -34.1571 -34.1571 -34.1570 -34.1570 -34.1569 -34.1569 -34.1567 -34.1567 -30.2711 -30.2711 -30.2703 -30.2703 -30.2699 -30.2699 -30.2695 -30.2695 -30.2553 -30.2553 -30.2548 -30.2548 -30.2541 -30.2541 -30.2536 -30.2536 -27.8048 -27.8048 -27.8002 -27.8002 -27.7904 -27.7904 -27.7871 -27.7871 -8.8868 -8.8868 -8.8732 -8.8732 -8.8456 -8.8456 -8.8287 -8.8287 -7.5213 -7.5213 -7.5145 -7.5145 -7.4618 -7.4618 -7.4392 -7.4392 -7.4320 -7.4320 -7.4141 -7.4141 -7.3426 -7.3426 -7.3412 -7.3412 -0.2487 -0.2487 -0.2468 -0.2468 -0.2448 -0.2448 -0.2411 -0.2411 -0.2203 -0.2203 -0.2196 -0.2196 -0.2176 -0.2176 -0.2147 -0.2147 0.2009 0.2009 0.2020 0.2020 0.2034 0.2034 0.2071 0.2071 0.2225 0.2225 0.2256 0.2256 0.2298 0.2298 0.2310 0.2310 0.2446 0.2446 0.2498 0.2498 0.2514 0.2514 0.2524 0.2524 7.2917 7.2917 7.6292 7.6292 8.0296 8.0296 8.0487 8.0487 10.5335 10.5335 10.5739 10.5739 10.7659 10.7659 11.0025 11.0025 11.4081 11.4081 11.4455 11.4455 11.4841 11.4841 11.5126 11.5126 11.7350 11.7350 11.7921 11.7921 11.8511 11.8511 11.9794 11.9794 12.1917 12.1917 12.2810 12.2810 12.3864 12.3864 12.4480 12.4480 12.5627 12.5627 12.6483 12.6483 12.7062 12.7062 12.7792 12.7792 12.9890 12.9890 13.1053 13.1053 13.2338 13.2338 13.3567 13.3567 13.5819 13.5819 14.0616 14.0616 14.1405 14.1405 14.4507 14.4507 14.9374 14.9374 15.1007 15.1007 15.3280 15.3280 15.3533 15.3533 16.1531 16.1531 16.2649 16.2649 16.5557 16.5557 16.7910 16.7910 17.5859 17.5859 18.1672 18.1672 18.1790 18.1790 18.3093 18.3093 18.5419 18.5419 18.9490 18.9490 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3404 0.3404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2103 0.1848 ( 10461 PWs) bands (ev): -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -63.5421 -34.1571 -34.1571 -34.1571 -34.1571 -34.1569 -34.1569 -34.1567 -34.1567 -30.2710 -30.2710 -30.2707 -30.2707 -30.2697 -30.2697 -30.2695 -30.2695 -30.2553 -30.2553 -30.2550 -30.2550 -30.2539 -30.2539 -30.2536 -30.2536 -27.8038 -27.8038 -27.8016 -27.8016 -27.7894 -27.7894 -27.7877 -27.7877 -8.8842 -8.8842 -8.8776 -8.8776 -8.8406 -8.8406 -8.8324 -8.8324 -7.5206 -7.5206 -7.5175 -7.5175 -7.4573 -7.4573 -7.4490 -7.4490 -7.4236 -7.4236 -7.4170 -7.4170 -7.3410 -7.3410 -7.3400 -7.3400 -0.2482 -0.2482 -0.2465 -0.2465 -0.2442 -0.2442 -0.2423 -0.2423 -0.2204 -0.2204 -0.2193 -0.2193 -0.2172 -0.2172 -0.2153 -0.2153 0.2011 0.2011 0.2024 0.2024 0.2041 0.2041 0.2062 0.2062 0.2226 0.2226 0.2242 0.2242 0.2300 0.2300 0.2311 0.2311 0.2464 0.2464 0.2496 0.2496 0.2510 0.2510 0.2522 0.2522 7.4036 7.4036 7.5810 7.5810 8.0003 8.0003 8.0069 8.0069 10.3489 10.3489 10.4296 10.4296 10.6499 10.6499 10.8855 10.8855 11.5156 11.5156 11.5661 11.5661 11.6079 11.6079 11.6797 11.6797 11.8349 11.8349 11.9100 11.9100 11.9771 11.9771 12.0192 12.0192 12.2381 12.2381 12.3416 12.3416 12.3861 12.3861 12.4651 12.4651 12.5367 12.5367 12.5812 12.5812 12.7095 12.7095 12.7605 12.7605 12.8642 12.8642 12.9827 12.9827 13.0544 13.0544 13.3005 13.3005 13.7050 13.7050 13.9369 13.9369 14.3454 14.3454 14.3694 14.3694 14.9954 14.9954 15.0993 15.0993 15.4248 15.4248 15.5622 15.5622 16.2282 16.2282 16.2789 16.2789 16.5460 16.5460 16.7376 16.7376 17.7289 17.7289 17.9000 17.9000 18.0905 18.0905 18.3130 18.3130 18.3832 18.3832 18.7064 18.7064 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.4417 ev ! total energy = -1924.75026442 Ry Harris-Foulkes estimate = -1924.75026442 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -786.74209195 Ry hartree contribution = 511.51056323 Ry xc contribution = -365.12633585 Ry ewald contribution = -1284.39199159 Ry smearing contrib. (-TS) = -0.00040827 Ry convergence has been achieved in 12 iterations Writing output data file YGaRh.save init_run : 4.10s CPU 4.23s WALL ( 1 calls) electrons : 135.09s CPU 136.43s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 3.67s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 116.92s CPU 117.99s WALL ( 12 calls) sum_band : 15.68s CPU 15.91s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.09s WALL ( 13 calls) newd : 2.41s CPU 2.44s WALL ( 13 calls) mix_rho : 0.07s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.15s WALL ( 300 calls) cegterg : 113.96s CPU 114.96s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.35s CPU 2.36s WALL ( 144 calls) addusdens : 1.24s CPU 1.26s WALL ( 12 calls) Called by *egterg: h_psi : 59.05s CPU 59.90s WALL ( 583 calls) s_psi : 9.87s CPU 9.89s WALL ( 583 calls) g_psi : 0.12s CPU 0.09s WALL ( 427 calls) cdiaghg : 34.98s CPU 35.11s WALL ( 571 calls) cegterg:over : 5.41s CPU 5.34s WALL ( 427 calls) cegterg:upda : 3.26s CPU 3.29s WALL ( 427 calls) cegterg:last : 1.49s CPU 1.52s WALL ( 144 calls) cdiaghg:chol : 1.54s CPU 1.61s WALL ( 571 calls) cdiaghg:inve : 1.34s CPU 1.32s WALL ( 571 calls) cdiaghg:para : 2.77s CPU 2.74s WALL ( 1142 calls) Called by h_psi: h_psi:vloc : 44.43s CPU 45.29s WALL ( 583 calls) h_psi:vnl : 14.50s CPU 14.51s WALL ( 583 calls) add_vuspsi : 7.88s CPU 7.85s WALL ( 583 calls) General routines calbec : 9.21s CPU 9.21s WALL ( 727 calls) fft : 0.26s CPU 0.27s WALL ( 387 calls) ffts : 0.02s CPU 0.03s WALL ( 100 calls) fftw : 51.04s CPU 51.92s WALL ( 350932 calls) interpolate : 0.08s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 36.56s CPU 37.14s WALL ( 351419 calls) PWSCF : 2m27.96s CPU 2m31.40s WALL This run was terminated on: 21: 1:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=