Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:55: 5 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 55 40 11 3863 2417 349 Max 56 41 12 3870 2444 353 Sum 3973 2929 801 278441 175045 25259 bravais-lattice index = 14 lattice parameter (alat) = 11.4971 a.u. unit-cell volume = 4436.0063 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 240.0000 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)= 11.497093 celldm(2)= 1.575279 celldm(3)= 1.945924 celldm(4)= 0.305363 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 1.575279 0.000000 ) a(3) = ( 0.000000 0.594213 1.852979 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.634808 -0.203570 ) b(3) = ( 0.000000 0.000000 0.539672 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 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 I 7.00 126.90450 I( 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 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.2971065 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9264894 ) 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 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.2971065 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9264894 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1798905), wk = 0.0555556 k( 3) = ( 0.0000000 0.2116027 -0.0678567), wk = 0.0555556 k( 4) = ( 0.0000000 0.2116027 0.1120338), wk = 0.0555556 k( 5) = ( 0.0000000 0.2116027 -0.2477473), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.1798905), wk = 0.1111111 k( 8) = ( 0.2500000 0.2116027 -0.0678567), wk = 0.1111111 k( 9) = ( 0.2500000 0.2116027 0.1120338), wk = 0.1111111 k( 10) = ( 0.2500000 0.2116027 -0.2477473), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.1798905), wk = 0.0555556 k( 13) = ( -0.5000000 0.2116027 -0.0678567), wk = 0.0555556 k( 14) = ( -0.5000000 0.2116027 0.1120338), wk = 0.0555556 k( 15) = ( -0.5000000 0.2116027 -0.2477473), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 -0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 278441 G-vectors FFT dimensions: ( 60, 90, 120) Smooth grid: 175045 G-vectors FFT dimensions: ( 50, 80, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.65 Mb ( 660, 164) NL pseudopotentials 2.74 Mb ( 330, 544) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3868) G-vector shells 0.03 Mb ( 3852) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.61 Mb ( 660, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.72 Mb ( 544, 2, 164) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 135.98821, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 63.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 4.0 total cpu time spent up to now is 48.3 secs total energy = -1085.16278819 Ry Harris-Foulkes estimate = -1085.30307340 Ry estimated scf accuracy < 0.23720178 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 3.8 total cpu time spent up to now is 72.8 secs total energy = -1085.16993970 Ry Harris-Foulkes estimate = -1085.30666305 Ry estimated scf accuracy < 0.27121902 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.1 total cpu time spent up to now is 92.6 secs total energy = -1085.23702115 Ry Harris-Foulkes estimate = -1085.24888371 Ry estimated scf accuracy < 0.02764276 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 2.1 total cpu time spent up to now is 112.2 secs total energy = -1085.24242168 Ry Harris-Foulkes estimate = -1085.24381348 Ry estimated scf accuracy < 0.00277450 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-06, avg # of iterations = 2.9 total cpu time spent up to now is 134.6 secs total energy = -1085.24312419 Ry Harris-Foulkes estimate = -1085.24327513 Ry estimated scf accuracy < 0.00033300 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 2.0 total cpu time spent up to now is 153.5 secs total energy = -1085.24320027 Ry Harris-Foulkes estimate = -1085.24320352 Ry estimated scf accuracy < 0.00000984 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-09, avg # of iterations = 3.0 total cpu time spent up to now is 175.9 secs total energy = -1085.24320319 Ry Harris-Foulkes estimate = -1085.24320311 Ry estimated scf accuracy < 0.00000039 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-10, avg # of iterations = 2.1 total cpu time spent up to now is 197.6 secs total energy = -1085.24320331 Ry Harris-Foulkes estimate = -1085.24320329 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.7 total cpu time spent up to now is 218.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21887 PWs) bands (ev): -12.4518 -12.4518 -12.4512 -12.4512 -12.4502 -12.4502 -12.4499 -12.4499 -12.4381 -12.4381 -12.4379 -12.4379 -12.4173 -12.4173 -12.4172 -12.4172 -12.0410 -12.0410 -12.0403 -12.0403 -12.0239 -12.0239 -12.0230 -12.0230 -11.9645 -11.9645 -11.9640 -11.9640 -11.9568 -11.9568 -11.9567 -11.9567 -11.9498 -11.9498 -11.9495 -11.9495 -11.9483 -11.9483 -11.9479 -11.9479 -10.3232 -10.3232 -10.1646 -10.1646 -9.5521 -9.5521 -9.4283 -9.4283 -9.1949 -9.1949 -9.1566 -9.1566 -9.1519 -9.1519 -8.9995 -8.9995 -8.9029 -8.9029 -8.8828 -8.8828 -8.7656 -8.7656 -8.7437 -8.7437 -3.3256 -3.3256 -3.2781 -3.2781 -3.2246 -3.2246 -3.1175 -3.1175 -0.9245 -0.9245 -0.7703 -0.7703 -0.6915 -0.6915 -0.5634 -0.5634 -0.5466 -0.5466 -0.3203 -0.3203 -0.1838 -0.1838 -0.1540 -0.1540 -0.0641 -0.0641 0.1083 0.1083 0.3345 0.3345 0.4069 0.4069 0.4466 0.4466 0.5069 0.5069 0.7380 0.7380 0.7941 0.7941 1.0065 1.0065 1.1141 1.1141 1.1886 1.1886 1.3087 1.3087 1.3508 1.3508 1.5180 1.5180 1.5764 1.5764 1.6165 1.6165 1.7487 1.7487 1.8547 1.8547 1.8708 1.8708 2.0120 2.0120 2.0796 2.0796 2.1992 2.1992 2.5735 2.5735 2.5807 2.5807 4.5384 4.5384 4.7082 4.7082 4.9029 4.9029 5.0647 5.0647 5.9094 5.9094 6.7670 6.7670 6.8255 6.8255 6.9790 6.9790 7.2268 7.2268 7.2772 7.2772 7.4143 7.4143 7.4838 7.4838 7.7792 7.7792 7.8317 7.8317 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1799 ( 21862 PWs) bands (ev): -12.4517 -12.4517 -12.4514 -12.4514 -12.4501 -12.4501 -12.4500 -12.4500 -12.4381 -12.4381 -12.4380 -12.4380 -12.4173 -12.4173 -12.4172 -12.4172 -12.0409 -12.0409 -12.0405 -12.0405 -12.0236 -12.0236 -12.0232 -12.0232 -11.9644 -11.9644 -11.9641 -11.9641 -11.9568 -11.9568 -11.9567 -11.9567 -11.9497 -11.9497 -11.9496 -11.9496 -11.9482 -11.9482 -11.9480 -11.9480 -10.2890 -10.2890 -10.2108 -10.2108 -9.5138 -9.5138 -9.4531 -9.4531 -9.2124 -9.2124 -9.1917 -9.1917 -9.0946 -9.0946 -9.0160 -9.0160 -8.8779 -8.8779 -8.8357 -8.8357 -8.7892 -8.7892 -8.7822 -8.7822 -3.3147 -3.3147 -3.2910 -3.2910 -3.2004 -3.2004 -3.1468 -3.1468 -0.8963 -0.8963 -0.8231 -0.8231 -0.6501 -0.6501 -0.5910 -0.5910 -0.5114 -0.5114 -0.3772 -0.3772 -0.1641 -0.1641 -0.1389 -0.1389 -0.0353 -0.0353 0.0724 0.0724 0.2678 0.2678 0.3288 0.3288 0.5520 0.5520 0.5869 0.5869 0.8013 0.8013 0.9083 0.9083 1.0364 1.0364 1.1303 1.1303 1.1673 1.1673 1.2921 1.2921 1.3455 1.3455 1.3961 1.3961 1.6211 1.6211 1.6637 1.6637 1.7319 1.7319 1.8156 1.8156 1.8903 1.8903 1.9886 1.9886 2.0094 2.0094 2.2181 2.2181 2.3589 2.3589 2.4910 2.4910 4.6346 4.6346 4.7218 4.7218 5.0740 5.0740 5.1366 5.1366 6.1294 6.1294 6.5577 6.5577 6.9566 6.9566 7.1624 7.1624 7.2368 7.2368 7.2834 7.2834 7.4170 7.4171 7.5062 7.5062 7.6142 7.6142 7.7771 7.7772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116-0.0679 ( 21856 PWs) bands (ev): -12.4519 -12.4519 -12.4512 -12.4512 -12.4501 -12.4501 -12.4498 -12.4498 -12.4383 -12.4383 -12.4380 -12.4380 -12.4172 -12.4172 -12.4170 -12.4170 -12.0411 -12.0411 -12.0406 -12.0406 -12.0237 -12.0237 -12.0229 -12.0229 -11.9646 -11.9646 -11.9639 -11.9639 -11.9567 -11.9567 -11.9565 -11.9565 -11.9497 -11.9497 -11.9495 -11.9495 -11.9484 -11.9484 -11.9480 -11.9480 -10.3039 -10.3039 -10.1643 -10.1643 -9.5519 -9.5519 -9.4283 -9.4283 -9.3832 -9.3832 -9.1571 -9.1571 -9.0023 -9.0023 -8.9748 -8.9748 -8.9057 -8.9057 -8.8769 -8.8769 -8.7615 -8.7615 -8.7480 -8.7480 -3.3503 -3.3503 -3.3368 -3.3368 -3.1996 -3.1996 -3.0929 -3.0929 -0.9035 -0.9035 -0.7748 -0.7748 -0.7012 -0.7012 -0.5599 -0.5599 -0.5044 -0.5044 -0.3493 -0.3493 -0.1325 -0.1325 -0.1074 -0.1074 -0.0138 -0.0138 0.0415 0.0415 0.2548 0.2548 0.3842 0.3842 0.4477 0.4477 0.4867 0.4867 0.7602 0.7602 0.8270 0.8270 1.0256 1.0256 1.1733 1.1733 1.2525 1.2525 1.3181 1.3181 1.3772 1.3772 1.4642 1.4642 1.5717 1.5717 1.6550 1.6550 1.7847 1.7847 1.8069 1.8069 1.9142 1.9142 1.9917 1.9917 2.0726 2.0726 2.2301 2.2301 2.2760 2.2760 2.4714 2.4714 4.5548 4.5548 4.6540 4.6540 5.1096 5.1096 5.1927 5.1927 5.8946 5.8946 6.6546 6.6546 6.7524 6.7524 7.0524 7.0524 7.1351 7.1351 7.4986 7.4986 7.5684 7.5684 7.5835 7.5835 7.7531 7.7531 7.7817 7.7817 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116 0.1120 ( 21842 PWs) bands (ev): -12.4517 -12.4517 -12.4514 -12.4514 -12.4500 -12.4500 -12.4499 -12.4499 -12.4382 -12.4382 -12.4381 -12.4381 -12.4171 -12.4171 -12.4171 -12.4171 -12.0411 -12.0411 -12.0407 -12.0407 -12.0235 -12.0235 -12.0231 -12.0231 -11.9645 -11.9645 -11.9642 -11.9642 -11.9566 -11.9566 -11.9565 -11.9565 -11.9497 -11.9497 -11.9495 -11.9495 -11.9483 -11.9483 -11.9481 -11.9481 -10.2791 -10.2791 -10.2000 -10.2000 -9.5137 -9.5137 -9.4532 -9.4532 -9.3123 -9.3123 -9.2794 -9.2794 -9.0001 -9.0001 -8.9288 -8.9288 -8.8763 -8.8763 -8.8439 -8.8439 -8.7880 -8.7880 -8.7839 -8.7839 -3.3543 -3.3543 -3.3334 -3.3334 -3.1717 -3.1717 -3.1113 -3.1113 -0.8880 -0.8880 -0.8114 -0.8114 -0.7048 -0.7048 -0.6178 -0.6178 -0.4209 -0.4209 -0.2959 -0.2959 -0.1374 -0.1374 -0.1160 -0.1160 -0.0661 -0.0661 0.0190 0.0190 0.2462 0.2462 0.2883 0.2883 0.5446 0.5446 0.5858 0.5858 0.7308 0.7308 0.8532 0.8532 0.9545 0.9545 1.0630 1.0630 1.1551 1.1551 1.2891 1.2891 1.3928 1.3928 1.4434 1.4434 1.6758 1.6758 1.7161 1.7161 1.7619 1.7619 1.8256 1.8256 1.9072 1.9072 2.0205 2.0205 2.1742 2.1742 2.2086 2.2086 2.3332 2.3332 2.5026 2.5026 4.5721 4.5721 4.5751 4.5751 5.1115 5.1115 5.1878 5.1878 6.0943 6.0943 6.4407 6.4407 6.8750 6.8750 7.0616 7.0616 7.2075 7.2075 7.3267 7.3267 7.3520 7.3520 7.4890 7.4890 7.6321 7.6321 7.6984 7.6985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2116-0.2477 ( 21865 PWs) bands (ev): -12.4517 -12.4517 -12.4514 -12.4514 -12.4501 -12.4501 -12.4498 -12.4498 -12.4384 -12.4384 -12.4380 -12.4380 -12.4172 -12.4172 -12.4170 -12.4170 -12.0411 -12.0411 -12.0407 -12.0407 -12.0235 -12.0235 -12.0231 -12.0231 -11.9645 -11.9645 -11.9641 -11.9641 -11.9567 -11.9567 -11.9565 -11.9565 -11.9497 -11.9497 -11.9496 -11.9496 -11.9483 -11.9483 -11.9481 -11.9481 -10.2690 -10.2690 -10.2106 -10.2106 -9.5138 -9.5138 -9.4530 -9.4530 -9.3718 -9.3718 -9.1930 -9.1930 -9.0163 -9.0163 -8.9460 -8.9460 -8.8774 -8.8774 -8.8347 -8.8347 -8.7915 -8.7915 -8.7815 -8.7815 -3.3481 -3.3481 -3.3395 -3.3395 -3.1686 -3.1686 -3.1222 -3.1222 -0.8802 -0.8802 -0.8178 -0.8178 -0.6949 -0.6949 -0.5932 -0.5932 -0.4748 -0.4748 -0.3491 -0.3491 -0.1166 -0.1166 -0.0684 -0.0684 -0.0471 -0.0471 0.0460 0.0460 0.2138 0.2138 0.3198 0.3198 0.5277 0.5277 0.5738 0.5738 0.7686 0.7686 0.8782 0.8782 0.9967 0.9967 1.0942 1.0942 1.1735 1.1735 1.2927 1.2927 1.4111 1.4111 1.4458 1.4458 1.6532 1.6532 1.7133 1.7133 1.7766 1.7766 1.7939 1.7939 1.8702 1.8702 2.0025 2.0025 2.0450 2.0450 2.2033 2.2033 2.3080 2.3080 2.4247 2.4247 4.5720 4.5720 4.6630 4.6630 5.1609 5.1609 5.2270 5.2270 6.0529 6.0529 6.5363 6.5363 6.8769 6.8769 7.0494 7.0494 7.3021 7.3021 7.3407 7.3407 7.4200 7.4200 7.5470 7.5470 7.6429 7.6429 7.7536 7.7536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 21886 PWs) bands (ev): -12.4521 -12.4521 -12.4517 -12.4517 -12.4503 -12.4503 -12.4501 -12.4501 -12.4382 -12.4382 -12.4380 -12.4380 -12.4173 -12.4173 -12.4173 -12.4173 -12.0414 -12.0414 -12.0409 -12.0409 -12.0240 -12.0240 -12.0234 -12.0234 -11.9645 -11.9645 -11.9641 -11.9641 -11.9568 -11.9568 -11.9567 -11.9567 -11.9497 -11.9497 -11.9495 -11.9495 -11.9483 -11.9483 -11.9480 -11.9480 -10.2600 -10.2600 -10.1411 -10.1411 -9.5542 -9.5542 -9.4748 -9.4748 -9.1640 -9.1640 -9.1391 -9.1391 -9.1115 -9.1115 -8.9909 -8.9909 -8.9300 -8.9300 -8.8974 -8.8974 -8.8322 -8.8322 -8.7822 -8.7822 -3.3759 -3.3759 -3.3388 -3.3388 -3.1923 -3.1923 -3.0937 -3.0937 -1.0157 -1.0157 -0.9029 -0.9029 -0.8055 -0.8055 -0.7465 -0.7465 -0.6001 -0.6001 -0.4991 -0.4991 -0.1707 -0.1707 -0.0719 -0.0719 -0.0089 -0.0089 0.0523 0.0523 0.2720 0.2720 0.4104 0.4104 0.5270 0.5270 0.7923 0.7923 0.8842 0.8842 0.9117 0.9117 1.0403 1.0403 1.1501 1.1501 1.2277 1.2277 1.2935 1.2935 1.4312 1.4312 1.5289 1.5289 1.5925 1.5925 1.6489 1.6489 1.7918 1.7918 1.8987 1.8987 1.9652 1.9652 2.0106 2.0106 2.1393 2.1393 2.2118 2.2118 2.3149 2.3149 2.4277 2.4277 4.5651 4.5651 4.6796 4.6796 5.1034 5.1034 5.2382 5.2382 6.1825 6.1825 6.8215 6.8215 7.1811 7.1811 7.2505 7.2505 7.2823 7.2823 7.3011 7.3011 7.5238 7.5238 7.6480 7.6480 7.6962 7.6962 7.8428 7.8428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1799 ( 21853 PWs) bands (ev): -12.4520 -12.4520 -12.4518 -12.4518 -12.4503 -12.4503 -12.4501 -12.4501 -12.4382 -12.4382 -12.4380 -12.4380 -12.4173 -12.4173 -12.4173 -12.4173 -12.0413 -12.0413 -12.0410 -12.0410 -12.0238 -12.0238 -12.0235 -12.0235 -11.9644 -11.9644 -11.9642 -11.9642 -11.9568 -11.9568 -11.9567 -11.9567 -11.9497 -11.9497 -11.9496 -11.9496 -11.9482 -11.9482 -11.9480 -11.9480 -10.2332 -10.2332 -10.1742 -10.1742 -9.5307 -9.5307 -9.4914 -9.4914 -9.1762 -9.1762 -9.1624 -9.1624 -9.0711 -9.0711 -9.0138 -9.0138 -8.8938 -8.8938 -8.8717 -8.8717 -8.8475 -8.8475 -8.8110 -8.8110 -3.3686 -3.3686 -3.3500 -3.3500 -3.1708 -3.1708 -3.1217 -3.1217 -0.9900 -0.9900 -0.9333 -0.9333 -0.7847 -0.7847 -0.7401 -0.7401 -0.6623 -0.6623 -0.5582 -0.5582 -0.1065 -0.1065 -0.0296 -0.0296 0.0524 0.0524 0.1013 0.1013 0.3686 0.3686 0.4386 0.4386 0.5315 0.5315 0.6795 0.6795 0.8926 0.8926 0.9235 0.9235 0.9888 0.9888 1.1178 1.1178 1.2313 1.2313 1.3209 1.3209 1.4035 1.4035 1.4960 1.4960 1.5865 1.5865 1.6335 1.6335 1.7377 1.7377 1.8650 1.8650 1.9447 1.9447 2.0281 2.0281 2.0932 2.0932 2.1778 2.1778 2.3190 2.3190 2.4856 2.4856 4.6377 4.6377 4.7017 4.7017 5.1538 5.1538 5.2313 5.2313 6.3652 6.3652 6.6931 6.6931 7.1729 7.1729 7.2587 7.2587 7.3082 7.3082 7.3517 7.3517 7.4552 7.4552 7.5652 7.5652 7.5938 7.5938 7.8321 7.8321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2116-0.0679 ( 21871 PWs) bands (ev): -12.4522 -12.4522 -12.4517 -12.4517 -12.4503 -12.4503 -12.4500 -12.4500 -12.4383 -12.4383 -12.4381 -12.4381 -12.4173 -12.4173 -12.4171 -12.4171 -12.0415 -12.0415 -12.0411 -12.0411 -12.0240 -12.0240 -12.0234 -12.0234 -11.9645 -11.9645 -11.9640 -11.9640 -11.9567 -11.9567 -11.9566 -11.9566 -11.9497 -11.9497 -11.9495 -11.9495 -11.9484 -11.9484 -11.9481 -11.9481 -10.2449 -10.2449 -10.1402 -10.1402 -9.5539 -9.5539 -9.4743 -9.4743 -9.3180 -9.3180 -9.1422 -9.1422 -8.9997 -8.9997 -8.9746 -8.9746 -8.9118 -8.9118 -8.8995 -8.8995 -8.8293 -8.8293 -8.7841 -8.7841 -3.3854 -3.3854 -3.3487 -3.3487 -3.1871 -3.1871 -3.0927 -3.0927 -1.0142 -1.0142 -0.9285 -0.9285 -0.8136 -0.8136 -0.7222 -0.7222 -0.5604 -0.5604 -0.4549 -0.4549 -0.1795 -0.1795 -0.0714 -0.0714 0.0132 0.0132 0.0879 0.0879 0.2837 0.2837 0.3938 0.3938 0.5132 0.5132 0.6893 0.6893 0.7999 0.7999 0.9029 0.9029 1.0410 1.0410 1.1115 1.1115 1.2731 1.2731 1.3437 1.3437 1.4214 1.4214 1.4983 1.4983 1.6048 1.6048 1.7119 1.7119 1.8048 1.8048 1.8749 1.8749 1.9269 1.9269 2.0209 2.0209 2.0866 2.0866 2.2216 2.2216 2.3034 2.3034 2.4197 2.4197 4.6434 4.6434 4.7331 4.7331 5.1270 5.1270 5.2509 5.2509 6.2635 6.2635 6.8031 6.8031 7.0635 7.0635 7.2474 7.2474 7.3159 7.3159 7.5143 7.5143 7.6279 7.6279 7.6711 7.6711 7.7677 7.7678 7.9351 7.9351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2116 0.1120 ( 21876 PWs) bands (ev): -12.4520 -12.4520 -12.4518 -12.4518 -12.4503 -12.4503 -12.4501 -12.4501 -12.4383 -12.4383 -12.4381 -12.4381 -12.4172 -12.4172 -12.4172 -12.4172 -12.0414 -12.0414 -12.0411 -12.0411 -12.0239 -12.0239 -12.0235 -12.0235 -11.9644 -11.9644 -11.9642 -11.9642 -11.9567 -11.9567 -11.9566 -11.9566 -11.9497 -11.9497 -11.9496 -11.9496 -11.9483 -11.9483 -11.9481 -11.9481 -10.2253 -10.2253 -10.1661 -10.1661 -9.5303 -9.5303 -9.4911 -9.4911 -9.2615 -9.2615 -9.2325 -9.2325 -8.9946 -8.9946 -8.9416 -8.9416 -8.8954 -8.8954 -8.8769 -8.8769 -8.8430 -8.8430 -8.8149 -8.8149 -3.3831 -3.3831 -3.3459 -3.3459 -3.1686 -3.1686 -3.1056 -3.1056 -1.0054 -1.0054 -0.9384 -0.9384 -0.7970 -0.7970 -0.6778 -0.6778 -0.5903 -0.5903 -0.5290 -0.5290 -0.1967 -0.1967 -0.0838 -0.0838 0.0156 0.0156 0.0924 0.0924 0.3277 0.3277 0.4115 0.4115 0.4926 0.4926 0.6233 0.6233 0.8295 0.8295 0.8940 0.8940 1.0273 1.0273 1.0644 1.0644 1.2344 1.2344 1.3330 1.3330 1.4202 1.4202 1.5276 1.5276 1.6131 1.6131 1.6986 1.6986 1.8073 1.8073 1.8866 1.8866 1.9579 1.9579 2.0313 2.0313 2.1665 2.1665 2.2574 2.2574 2.3672 2.3672 2.5175 2.5175 4.5704 4.5704 4.6743 4.6743 5.0586 5.0586 5.2266 5.2266 6.3710 6.3710 6.6221 6.6221 7.1015 7.1015 7.2202 7.2202 7.2689 7.2689 7.3210 7.3210 7.4771 7.4771 7.6446 7.6446 7.7086 7.7086 7.8175 7.8176 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 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5.2339 6.3902 6.3902 6.6784 6.6784 7.0833 7.0833 7.2008 7.2008 7.3440 7.3440 7.4154 7.4154 7.5382 7.5382 7.5952 7.5952 7.7126 7.7126 7.8115 7.8115 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 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-1.0456 -1.0456 -0.8785 -0.8785 -0.8785 -0.8785 -0.6739 -0.6739 -0.6739 -0.6739 -0.0186 -0.0186 -0.0186 -0.0186 0.0746 0.0746 0.0746 0.0746 0.3537 0.3537 0.3537 0.3537 0.5261 0.5261 0.5261 0.5261 0.9676 0.9676 0.9676 0.9676 1.1444 1.1444 1.1444 1.1444 1.3765 1.3765 1.3765 1.3765 1.4365 1.4365 1.4365 1.4365 1.7152 1.7152 1.7152 1.7152 1.8553 1.8553 1.8553 1.8553 1.9664 1.9664 1.9664 1.9664 2.1946 2.1946 2.1946 2.1946 2.4472 2.4472 2.4472 2.4472 4.6002 4.6002 4.6002 4.6002 5.2416 5.2416 5.2416 5.2416 6.7374 6.7374 6.7374 6.7374 7.3919 7.3919 7.3919 7.3919 7.4761 7.4761 7.4761 7.4761 7.6248 7.6248 7.6248 7.6248 7.6842 7.6842 7.6842 7.6842 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 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6.7808 6.7808 6.7834 6.7834 7.4316 7.4316 7.4404 7.4404 7.4984 7.4984 7.5063 7.5063 7.6506 7.6506 7.6567 7.6567 7.7186 7.7186 7.7365 7.7365 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2116-0.0679 ( 21856 PWs) bands (ev): -12.4523 -12.4523 -12.4522 -12.4522 -12.4504 -12.4504 -12.4503 -12.4503 -12.4383 -12.4383 -12.4381 -12.4381 -12.4173 -12.4173 -12.4172 -12.4172 -12.0418 -12.0418 -12.0415 -12.0415 -12.0241 -12.0241 -12.0239 -12.0239 -11.9643 -11.9643 -11.9643 -11.9643 -11.9567 -11.9567 -11.9567 -11.9567 -11.9496 -11.9496 -11.9496 -11.9496 -11.9483 -11.9483 -11.9482 -11.9482 -10.1457 -10.1457 -10.1456 -10.1456 -9.5444 -9.5444 -9.5444 -9.5444 -9.1812 -9.1812 -9.1807 -9.1807 -8.9874 -8.9874 -8.9862 -8.9862 -8.9335 -8.9335 -8.9330 -8.9330 -8.8528 -8.8528 -8.8517 -8.8517 -3.3933 -3.3933 -3.3919 -3.3919 -3.1341 -3.1341 -3.1335 -3.1335 -1.0729 -1.0729 -1.0518 -1.0518 -0.8682 -0.8682 -0.8627 -0.8627 -0.5876 -0.5876 -0.5820 -0.5820 -0.1793 -0.1793 -0.1365 -0.1365 0.0932 0.0932 0.1082 0.1082 0.3430 0.3430 0.3672 0.3672 0.4828 0.4828 0.5307 0.5307 0.9555 0.9555 0.9599 0.9599 1.0964 1.0964 1.1523 1.1523 1.3044 1.3044 1.3274 1.3274 1.5186 1.5186 1.5502 1.5502 1.6726 1.6726 1.7062 1.7062 1.8159 1.8159 1.8357 1.8357 2.0118 2.0118 2.0449 2.0449 2.2011 2.2011 2.2197 2.2197 2.4171 2.4171 2.4298 2.4298 4.7135 4.7135 4.7237 4.7237 5.1575 5.1575 5.1689 5.1689 6.8219 6.8219 6.8256 6.8256 7.3910 7.3910 7.4088 7.4088 7.4929 7.4929 7.5236 7.5236 7.7364 7.7364 7.7367 7.7367 7.8614 7.8614 7.8889 7.8889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2116 0.1120 ( 21880 PWs) bands (ev): -12.4522 -12.4522 -12.4522 -12.4522 -12.4505 -12.4505 -12.4503 -12.4503 -12.4383 -12.4383 -12.4381 -12.4381 -12.4173 -12.4173 -12.4173 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5.1468 6.7774 6.7774 6.7811 6.7811 7.3820 7.3820 7.3899 7.3899 7.4599 7.4599 7.4805 7.4805 7.7836 7.7836 7.7845 7.7845 7.8448 7.8448 7.8513 7.8513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2116-0.2477 ( 21902 PWs) bands (ev): -12.4522 -12.4522 -12.4522 -12.4522 -12.4504 -12.4504 -12.4504 -12.4504 -12.4382 -12.4382 -12.4382 -12.4382 -12.4173 -12.4173 -12.4173 -12.4173 -12.0417 -12.0417 -12.0416 -12.0416 -12.0241 -12.0241 -12.0240 -12.0240 -11.9643 -11.9643 -11.9643 -11.9643 -11.9567 -11.9567 -11.9567 -11.9567 -11.9496 -11.9496 -11.9496 -11.9496 -11.9483 -11.9483 -11.9482 -11.9482 -10.1453 -10.1453 -10.1453 -10.1453 -9.5455 -9.5455 -9.5455 -9.5455 -9.1808 -9.1808 -9.1807 -9.1807 -8.9935 -8.9935 -8.9915 -8.9915 -8.9228 -8.9228 -8.9198 -8.9198 -8.8584 -8.8584 -8.8574 -8.8574 -3.3911 -3.3911 -3.3910 -3.3910 -3.1336 -3.1336 -3.1332 -3.1332 -1.0629 -1.0629 -1.0475 -1.0475 -0.8622 -0.8622 -0.8452 -0.8452 -0.6496 -0.6496 -0.6436 -0.6436 -0.1821 -0.1821 -0.1673 -0.1673 0.0923 0.0923 0.1348 0.1348 0.3375 0.3375 0.3575 0.3575 0.5430 0.5430 0.5614 0.5614 1.0288 1.0288 1.0451 1.0451 1.1519 1.1519 1.1595 1.1595 1.3094 1.3094 1.3288 1.3288 1.5125 1.5125 1.5398 1.5398 1.6024 1.6024 1.6772 1.6772 1.8097 1.8097 1.8756 1.8756 1.9987 1.9987 2.0494 2.0494 2.1442 2.1442 2.2224 2.2224 2.3353 2.3353 2.3790 2.3790 4.7453 4.7453 4.7460 4.7460 5.1734 5.1734 5.1784 5.1784 6.8225 6.8225 6.8229 6.8229 7.4095 7.4095 7.4145 7.4145 7.5015 7.5015 7.5091 7.5091 7.7658 7.7658 7.7704 7.7704 7.8911 7.8911 7.9177 7.9178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.1295 ev ! total energy = -1085.24320331 Ry Harris-Foulkes estimate = -1085.24320331 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -689.36625545 Ry hartree contribution = 424.13073475 Ry xc contribution = -363.32472251 Ry ewald contribution = -456.68296011 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file GaI3.save init_run : 5.96s CPU 6.27s WALL ( 1 calls) electrons : 207.40s CPU 210.27s WALL ( 1 calls) Called by init_run: wfcinit : 5.32s CPU 5.53s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 178.54s CPU 180.03s WALL ( 10 calls) sum_band : 26.37s CPU 27.12s WALL ( 10 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.10s WALL ( 10 calls) newd : 2.41s CPU 3.07s WALL ( 10 calls) mix_rho : 0.07s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.48s CPU 0.49s WALL ( 315 calls) cegterg : 169.61s CPU 171.02s WALL ( 150 calls) Called by sum_band: sum_band:bec : 3.02s CPU 3.02s WALL ( 150 calls) addusdens : 1.03s CPU 1.63s WALL ( 10 calls) Called by *egterg: h_psi : 113.37s CPU 114.57s WALL ( 595 calls) s_psi : 15.60s CPU 15.59s WALL ( 595 calls) g_psi : 0.12s CPU 0.16s WALL ( 430 calls) cdiaghg : 25.04s CPU 25.10s WALL ( 565 calls) cegterg:over : 7.98s CPU 7.90s WALL ( 430 calls) cegterg:upda : 5.48s CPU 5.50s WALL ( 430 calls) cegterg:last : 2.38s CPU 2.37s WALL ( 150 calls) cdiaghg:chol : 1.08s CPU 1.18s WALL ( 565 calls) cdiaghg:inve : 0.96s CPU 0.92s WALL ( 565 calls) cdiaghg:para : 1.94s CPU 1.95s WALL ( 1130 calls) Called by h_psi: h_psi:vloc : 89.51s CPU 90.67s WALL ( 595 calls) h_psi:vnl : 23.42s CPU 23.50s WALL ( 595 calls) add_vuspsi : 12.00s CPU 12.13s WALL ( 595 calls) General routines calbec : 15.50s CPU 15.42s WALL ( 745 calls) fft : 0.29s CPU 0.33s WALL ( 304 calls) ffts : 0.06s CPU 0.06s WALL ( 80 calls) fftw : 102.65s CPU 103.97s WALL ( 318716 calls) interpolate : 0.14s CPU 0.14s WALL ( 80 calls) Parallel routines fft_scatter : 60.50s CPU 61.58s WALL ( 319100 calls) PWSCF : 3m57.48s CPU 4m 3.14s WALL This run was terminated on: 21:59: 8 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=