Program PWSCF v.5.4.0 starts on 21Mar2017 at 15: 7:11 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 103 30 8 5842 931 138 Max 104 31 9 5845 962 144 Sum 7423 2209 613 420793 68105 10081 bravais-lattice index = 14 lattice parameter (alat) = 12.9014 a.u. unit-cell volume = 1518.4250 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 12.901378 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) V 13.00 50.94150 V( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 420793 G-vectors FFT dimensions: ( 108, 108, 108) Smooth grid: 68105 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 248, 124) NL pseudopotentials 0.80 Mb ( 124, 422) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5845) G-vector shells 0.01 Mb ( 1464) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.88 Mb ( 248, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.60 Mb ( 422, 2, 124) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 103.99540, renormalised to 104.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 11.0 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.90E-04, avg # of iterations = 1.1 total cpu time spent up to now is 38.9 secs total energy = -761.78147594 Ry Harris-Foulkes estimate = -762.44603496 Ry estimated scf accuracy < 0.91210230 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 4.3 total cpu time spent up to now is 62.1 secs total energy = -761.44611706 Ry Harris-Foulkes estimate = -762.66762658 Ry estimated scf accuracy < 3.23484410 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 5.3 total cpu time spent up to now is 86.7 secs total energy = -761.87217396 Ry Harris-Foulkes estimate = -762.50049774 Ry estimated scf accuracy < 3.16908543 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 3.8 total cpu time spent up to now is 104.7 secs total energy = -762.18683123 Ry Harris-Foulkes estimate = -762.21078913 Ry estimated scf accuracy < 0.06038972 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-05, avg # of iterations = 5.5 total cpu time spent up to now is 126.0 secs total energy = -762.19613369 Ry Harris-Foulkes estimate = -762.19929270 Ry estimated scf accuracy < 0.00729015 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 7.1 total cpu time spent up to now is 154.0 secs total energy = -762.18739783 Ry Harris-Foulkes estimate = -762.20964459 Ry estimated scf accuracy < 0.26059868 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 6.1 total cpu time spent up to now is 178.9 secs total energy = -762.19826507 Ry Harris-Foulkes estimate = -762.19871266 Ry estimated scf accuracy < 0.00248818 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-06, avg # of iterations = 2.0 total cpu time spent up to now is 194.1 secs total energy = -762.19851931 Ry Harris-Foulkes estimate = -762.19858224 Ry estimated scf accuracy < 0.00016962 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-07, avg # of iterations = 3.9 total cpu time spent up to now is 212.1 secs total energy = -762.19855535 Ry Harris-Foulkes estimate = -762.19855774 Ry estimated scf accuracy < 0.00001703 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.9 total cpu time spent up to now is 231.7 secs total energy = -762.19855863 Ry Harris-Foulkes estimate = -762.19855884 Ry estimated scf accuracy < 0.00000096 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 4.2 total cpu time spent up to now is 252.7 secs total energy = -762.19855896 Ry Harris-Foulkes estimate = -762.19855905 Ry estimated scf accuracy < 0.00000027 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 2.3 total cpu time spent up to now is 268.5 secs total energy = -762.19855899 Ry Harris-Foulkes estimate = -762.19855901 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-11, avg # of iterations = 3.1 total cpu time spent up to now is 286.4 secs total energy = -762.19855900 Ry Harris-Foulkes estimate = -762.19855901 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 302.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8609 PWs) bands (ev): -55.0658 -55.0658 -55.0348 -55.0348 -55.0348 -55.0348 -55.0348 -55.0348 -29.5011 -29.5011 -29.4739 -29.4739 -29.4739 -29.4739 -29.3982 -29.3982 -28.7227 -28.7227 -28.7053 -28.7053 -28.6473 -28.6473 -28.6473 -28.6473 -28.5674 -28.5674 -28.5674 -28.5674 -28.5446 -28.5446 -28.5446 -28.5446 -5.8600 -5.8600 -3.7931 -3.7931 -3.7650 -3.7650 -3.7559 -3.7559 -3.7559 -3.7559 -3.1930 -3.1930 -3.1909 -3.1909 -3.1908 -3.1908 -0.3906 -0.3906 2.8748 2.8748 2.8870 2.8870 2.8870 2.8870 3.7515 3.7515 4.1981 4.1981 4.1981 4.1981 5.5569 5.5569 5.6030 5.6030 5.6030 5.6030 6.3552 6.3552 6.3552 6.3552 6.3579 6.3579 6.4702 6.4702 6.4702 6.4702 6.5998 6.5998 6.6236 6.6236 6.6236 6.6236 6.9638 6.9638 7.0135 7.0135 7.0135 7.0135 7.3943 7.3943 8.0686 8.0686 8.1634 8.1634 8.1634 8.1634 8.5735 8.5735 8.5735 8.5735 9.4524 9.4524 9.4524 9.4524 9.4756 9.4756 9.7443 9.7443 10.8344 10.8344 10.8437 10.8437 10.8437 10.8437 11.0397 11.0397 11.0901 11.0901 11.0901 11.0901 11.7068 11.7068 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 0.9952 0.9952 0.9952 0.9952 0.9741 0.9741 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 8510 PWs) bands (ev): -55.0657 -55.0657 -55.0348 -55.0348 -55.0348 -55.0348 -55.0348 -55.0348 -29.5005 -29.5005 -29.4739 -29.4739 -29.4736 -29.4736 -29.3988 -29.3988 -28.7222 -28.7222 -28.7049 -28.7049 -28.6475 -28.6475 -28.6466 -28.6465 -28.5686 -28.5686 -28.5676 -28.5676 -28.5453 -28.5452 -28.5447 -28.5447 -5.7424 -5.7424 -4.0672 -4.0672 -3.7657 -3.7657 -3.7593 -3.7590 -3.7409 -3.7409 -3.2414 -3.2414 -3.1995 -3.1995 -3.1985 -3.1982 -0.0851 -0.0851 3.0639 3.0639 3.0712 3.0718 3.2034 3.2034 3.8476 3.8476 4.2535 4.2535 4.2539 4.2540 4.9824 4.9824 5.4565 5.4565 5.4767 5.4813 6.1401 6.1401 6.1844 6.1844 6.1892 6.2013 6.4319 6.4319 6.4390 6.4433 6.4739 6.4739 6.5228 6.5315 6.5315 6.5474 6.9271 6.9271 6.9494 6.9663 7.1797 7.1797 7.2855 7.2855 7.9348 7.9348 7.9942 7.9942 7.9961 7.9971 8.7742 8.7745 8.7745 8.7789 9.5224 9.5224 9.5242 9.5244 9.5556 9.5556 9.8805 9.8805 10.7156 10.7156 10.7262 10.7265 10.8576 10.8576 11.0836 11.0836 11.1158 11.1220 11.2487 11.2487 11.4367 11.4422 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 0.5473 0.5473 0.5136 0.5099 0.0955 0.0955 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 8553 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4994 -29.4994 -29.4738 -29.4738 -29.4730 -29.4730 -29.3998 -29.3998 -28.7214 -28.7214 -28.7042 -28.7042 -28.6479 -28.6479 -28.6454 -28.6454 -28.5705 -28.5705 -28.5680 -28.5680 -28.5462 -28.5462 -28.5449 -28.5449 -5.4547 -5.4547 -4.5566 -4.5566 -3.7713 -3.7713 -3.7644 -3.7643 -3.7366 -3.7366 -3.3078 -3.3078 -3.2113 -3.2113 -3.2106 -3.2104 0.4502 0.4502 3.4998 3.4998 3.5261 3.5275 3.5336 3.5336 4.0701 4.0701 4.2662 4.2662 4.2662 4.2688 4.7512 4.7512 5.0352 5.0352 5.0566 5.0568 5.7658 5.7658 6.0233 6.0233 6.0534 6.0547 6.0547 6.0625 6.2417 6.2417 6.2645 6.2684 6.3394 6.3394 6.4463 6.4463 6.4475 6.4559 7.1443 7.1443 7.1671 7.1763 7.3848 7.3848 7.6245 7.6245 7.6741 7.6759 8.4482 8.4482 8.9723 8.9723 8.9731 8.9762 9.4620 9.4620 9.5732 9.5735 9.5837 9.5837 9.9853 9.9853 10.6473 10.6473 10.6598 10.6624 10.8951 10.8951 11.1215 11.1258 11.1291 11.1291 11.2311 11.2311 11.2595 11.2617 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 0.9903 0.9903 0.0282 0.0275 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 8510 PWs) bands (ev): -55.0657 -55.0657 -55.0348 -55.0348 -55.0348 -55.0348 -55.0348 -55.0348 -29.5005 -29.5005 -29.4739 -29.4739 -29.4736 -29.4736 -29.3988 -29.3988 -28.7222 -28.7222 -28.7049 -28.7049 -28.6475 -28.6475 -28.6466 -28.6465 -28.5686 -28.5686 -28.5676 -28.5676 -28.5453 -28.5452 -28.5447 -28.5447 -5.7424 -5.7424 -4.0672 -4.0672 -3.7657 -3.7657 -3.7593 -3.7590 -3.7409 -3.7409 -3.2414 -3.2414 -3.1995 -3.1995 -3.1985 -3.1982 -0.0851 -0.0851 3.0639 3.0639 3.0712 3.0718 3.2034 3.2034 3.8476 3.8476 4.2535 4.2535 4.2539 4.2540 4.9824 4.9824 5.4565 5.4565 5.4767 5.4813 6.1401 6.1401 6.1844 6.1844 6.1892 6.2013 6.4319 6.4319 6.4390 6.4433 6.4739 6.4739 6.5228 6.5315 6.5315 6.5474 6.9271 6.9271 6.9494 6.9663 7.1797 7.1797 7.2855 7.2855 7.9348 7.9348 7.9942 7.9942 7.9961 7.9971 8.7742 8.7745 8.7745 8.7789 9.5224 9.5224 9.5242 9.5244 9.5556 9.5556 9.8805 9.8805 10.7156 10.7156 10.7262 10.7265 10.8576 10.8576 11.0836 11.0836 11.1158 11.1220 11.2487 11.2487 11.4367 11.4408 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 0.5473 0.5473 0.5136 0.5099 0.0955 0.0955 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 8504 PWs) bands (ev): -55.0656 -55.0656 -55.0349 -55.0349 -55.0348 -55.0348 -55.0348 -55.0348 -29.5002 -29.5002 -29.4740 -29.4740 -29.4733 -29.4733 -29.3990 -29.3990 -28.7220 -28.7220 -28.7048 -28.7048 -28.6470 -28.6470 -28.6469 -28.6469 -28.5686 -28.5686 -28.5681 -28.5681 -28.5452 -28.5452 -28.5450 -28.5450 -5.7030 -5.7030 -4.0785 -4.0785 -3.7925 -3.7925 -3.7862 -3.7862 -3.7547 -3.7547 -3.3189 -3.3189 -3.1768 -3.1768 -3.1754 -3.1754 0.0252 0.0252 3.0923 3.0923 3.2182 3.2182 3.2264 3.2264 3.8824 3.8824 4.2883 4.2883 4.3390 4.3390 4.8810 4.8810 5.3888 5.3888 5.4176 5.4176 6.0757 6.0757 6.0883 6.0883 6.1870 6.1870 6.2953 6.2953 6.3989 6.3989 6.5672 6.5672 6.5729 6.5729 6.5900 6.5900 6.7483 6.7483 6.9997 6.9997 7.0327 7.0327 7.2809 7.2809 7.7979 7.7979 7.8479 7.8479 8.1018 8.1018 8.7624 8.7624 8.8793 8.8793 9.3789 9.3789 9.6185 9.6185 9.6458 9.6458 10.0469 10.0469 10.7022 10.7022 10.7105 10.7105 10.8544 10.8544 11.1039 11.1039 11.1232 11.1232 11.1349 11.1349 11.3566 11.3566 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 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 8520 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4997 -29.4989 -29.4741 -29.4739 -29.4731 -29.4724 -29.3999 -29.3998 -28.7217 -28.7207 -28.7050 -28.7035 -28.6475 -28.6472 -28.6458 -28.6458 -28.5701 -28.5701 -28.5685 -28.5685 -28.5461 -28.5460 -28.5452 -28.5450 -5.4617 -5.4616 -4.4328 -4.4314 -3.9526 -3.9509 -3.8046 -3.8046 -3.6532 -3.6502 -3.4017 -3.3999 -3.1746 -3.1745 -3.1681 -3.1677 0.5045 0.5072 3.2052 3.2199 3.6496 3.6499 3.6802 3.6888 4.1076 4.1083 4.3892 4.3893 4.4296 4.4342 4.5359 4.5404 5.0250 5.0276 5.2704 5.2747 5.8018 5.8090 5.9153 5.9188 5.9315 5.9341 6.1237 6.1250 6.1973 6.1975 6.3387 6.3399 6.3755 6.3781 6.4969 6.5026 6.5334 6.5371 6.8602 6.8690 7.0115 7.0273 7.1904 7.1955 7.4561 7.4568 7.6163 7.6218 8.4342 8.4390 8.9460 8.9481 9.0332 9.0346 9.3992 9.4026 9.6233 9.6338 9.6668 9.6678 10.2394 10.2434 10.6241 10.6324 10.6611 10.6678 10.9190 10.9212 11.0377 11.0383 11.1986 11.2020 11.2539 11.2596 11.4200 11.4249 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 0.9999 0.9999 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 8518 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4995 -29.4984 -29.4741 -29.4738 -29.4731 -29.4720 -29.4003 -29.4001 -28.7217 -28.7201 -28.7052 -28.7027 -28.6478 -28.6474 -28.6453 -28.6453 -28.5708 -28.5706 -28.5687 -28.5687 -28.5465 -28.5464 -28.5453 -28.5450 -5.2993 -5.2990 -4.6432 -4.6410 -4.0502 -4.0493 -3.7884 -3.7882 -3.6011 -3.5987 -3.4028 -3.3999 -3.1952 -3.1950 -3.1548 -3.1544 0.7126 0.7166 3.1657 3.1905 3.7512 3.7519 3.9547 3.9688 4.1399 4.1528 4.3044 4.3060 4.4872 4.4885 4.9141 4.9241 5.0279 5.0315 5.1517 5.1566 5.3672 5.3681 5.7003 5.7141 5.7870 5.7883 5.9111 5.9116 6.2442 6.2471 6.2691 6.2803 6.3151 6.3245 6.3582 6.3655 6.4507 6.4541 6.9649 6.9744 7.0528 7.0581 7.1795 7.1844 7.3685 7.3767 7.5032 7.5119 8.6427 8.6472 9.0188 9.0197 9.0477 9.0482 9.4633 9.4826 9.5616 9.5840 9.6007 9.6062 10.2800 10.2821 10.5993 10.6103 10.6901 10.6912 10.9787 10.9790 11.1090 11.1096 11.1335 11.1354 11.2499 11.2505 11.3342 11.3383 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 0.9894 0.9575 0.0635 0.0129 0.0038 0.0026 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 8502 PWs) bands (ev): -55.0656 -55.0656 -55.0349 -55.0349 -55.0348 -55.0348 -55.0348 -55.0347 -29.5000 -29.4993 -29.4740 -29.4739 -29.4734 -29.4727 -29.3996 -29.3995 -28.7220 -28.7210 -28.7052 -28.7037 -28.6477 -28.6474 -28.6460 -28.6459 -28.5697 -28.5696 -28.5682 -28.5682 -28.5459 -28.5458 -28.5450 -28.5449 -5.5614 -5.5613 -4.3027 -4.3003 -3.9811 -3.9806 -3.7615 -3.7612 -3.6330 -3.6291 -3.3408 -3.3404 -3.2112 -3.2109 -3.1555 -3.1554 0.3038 0.3066 3.2778 3.2778 3.3728 3.3909 3.5464 3.5604 3.9963 3.9965 4.2953 4.2964 4.4191 4.4317 4.4578 4.4691 5.3104 5.3188 5.3589 5.3638 5.8660 5.8798 5.9521 5.9560 6.0014 6.0068 6.2770 6.2780 6.2944 6.2994 6.3190 6.3291 6.4431 6.4448 6.5298 6.5463 6.7229 6.7232 6.8956 6.9004 7.0743 7.0821 7.2263 7.2365 7.4505 7.4639 7.8035 7.8056 8.3658 8.3683 8.9246 8.9266 8.9366 8.9381 9.5251 9.5253 9.5383 9.5576 9.6073 9.6332 10.0868 10.0900 10.6297 10.6385 10.7071 10.7079 10.8841 10.8872 11.1117 11.1148 11.1847 11.1877 11.2535 11.2552 11.3486 11.3503 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 0.4974 0.4948 0.2732 0.0832 0.0024 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 k = 0.0000 0.4619-0.1633 ( 8553 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4994 -29.4994 -29.4738 -29.4738 -29.4730 -29.4730 -29.3998 -29.3998 -28.7214 -28.7214 -28.7042 -28.7042 -28.6479 -28.6479 -28.6454 -28.6454 -28.5705 -28.5705 -28.5680 -28.5680 -28.5462 -28.5462 -28.5449 -28.5449 -5.4547 -5.4547 -4.5567 -4.5567 -3.7712 -3.7712 -3.7644 -3.7643 -3.7366 -3.7366 -3.3078 -3.3078 -3.2113 -3.2113 -3.2106 -3.2104 0.4502 0.4502 3.4998 3.4998 3.5261 3.5275 3.5336 3.5336 4.0701 4.0701 4.2662 4.2662 4.2662 4.2688 4.7512 4.7512 5.0352 5.0352 5.0566 5.0568 5.7658 5.7658 6.0233 6.0233 6.0534 6.0547 6.0547 6.0625 6.2417 6.2417 6.2645 6.2684 6.3394 6.3394 6.4463 6.4463 6.4475 6.4559 7.1443 7.1443 7.1671 7.1763 7.3848 7.3848 7.6245 7.6245 7.6741 7.6759 8.4482 8.4482 8.9723 8.9723 8.9731 8.9762 9.4620 9.4620 9.5732 9.5735 9.5837 9.5837 9.9853 9.9853 10.6473 10.6473 10.6598 10.6624 10.8951 10.8951 11.1215 11.1258 11.1291 11.1291 11.2311 11.2311 11.2595 11.2617 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 0.9903 0.9903 0.0282 0.0275 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 8520 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4997 -29.4989 -29.4741 -29.4739 -29.4731 -29.4724 -29.3999 -29.3998 -28.7217 -28.7207 -28.7050 -28.7035 -28.6475 -28.6472 -28.6458 -28.6458 -28.5701 -28.5701 -28.5685 -28.5685 -28.5461 -28.5460 -28.5452 -28.5450 -5.4617 -5.4616 -4.4328 -4.4314 -3.9526 -3.9509 -3.8046 -3.8046 -3.6532 -3.6502 -3.4017 -3.3999 -3.1746 -3.1745 -3.1681 -3.1677 0.5045 0.5072 3.2052 3.2199 3.6496 3.6499 3.6802 3.6888 4.1076 4.1083 4.3892 4.3893 4.4296 4.4342 4.5359 4.5404 5.0250 5.0276 5.2704 5.2747 5.8018 5.8090 5.9153 5.9188 5.9315 5.9341 6.1237 6.1250 6.1973 6.1975 6.3387 6.3399 6.3755 6.3781 6.4969 6.5026 6.5334 6.5371 6.8602 6.8690 7.0115 7.0273 7.1904 7.1955 7.4561 7.4568 7.6163 7.6218 8.4342 8.4390 8.9460 8.9481 9.0332 9.0346 9.3992 9.4026 9.6233 9.6338 9.6668 9.6678 10.2394 10.2434 10.6241 10.6324 10.6611 10.6678 10.9190 10.9212 11.0377 11.0383 11.1986 11.2020 11.2538 11.2596 11.4201 11.4249 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 0.9999 0.9999 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 8512 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4988 -29.4988 -29.4741 -29.4741 -29.4723 -29.4723 -29.4003 -29.4003 -28.7207 -28.7207 -28.7041 -28.7041 -28.6464 -28.6464 -28.6463 -28.6463 -28.5705 -28.5705 -28.5691 -28.5691 -28.5462 -28.5462 -28.5455 -28.5455 -5.2984 -5.2984 -4.5958 -4.5958 -3.8461 -3.8461 -3.8396 -3.8396 -3.7477 -3.7477 -3.5785 -3.5785 -3.1421 -3.1421 -3.1408 -3.1408 0.8315 0.8315 2.9873 2.9873 4.0334 4.0334 4.0423 4.0423 4.2060 4.2060 4.5288 4.5288 4.7267 4.7267 4.8179 4.8179 4.8606 4.8606 4.8903 4.8903 5.5790 5.5790 5.7633 5.7633 5.7698 5.7698 5.8839 5.8839 5.9438 5.9438 6.0238 6.0238 6.3799 6.3799 6.3826 6.3826 6.5258 6.5258 6.8198 6.8198 7.0502 7.0502 7.0956 7.0956 7.3887 7.3887 7.4346 7.4346 8.3869 8.3869 9.0769 9.0769 9.1200 9.1200 9.1916 9.1916 9.7186 9.7186 9.7443 9.7443 10.3874 10.3874 10.5584 10.5584 10.5614 10.5614 10.9839 10.9839 11.1170 11.1170 11.1256 11.1256 11.3001 11.3001 11.5952 11.5953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 8544 PWs) bands (ev): -55.0654 -55.0654 -55.0351 -55.0351 -55.0348 -55.0348 -55.0348 -55.0348 -29.4992 -29.4980 -29.4743 -29.4739 -29.4727 -29.4717 -29.4006 -29.4005 -28.7214 -28.7196 -28.7052 -28.7026 -28.6471 -28.6467 -28.6456 -28.6456 -28.5707 -28.5706 -28.5694 -28.5694 -28.5466 -28.5462 -28.5459 -28.5452 -5.1445 -5.1441 -4.7394 -4.7373 -4.0848 -4.0836 -3.8341 -3.8340 -3.6469 -3.6465 -3.4908 -3.4850 -3.1530 -3.1528 -3.1467 -3.1462 0.9823 0.9860 2.8683 2.8862 4.0894 4.0915 4.2670 4.2712 4.3766 4.3773 4.4487 4.4725 4.7372 4.7474 4.8646 4.8648 4.9583 4.9614 5.1101 5.1154 5.3144 5.3267 5.4390 5.4432 5.5266 5.5419 5.8222 5.8266 5.9601 5.9665 6.1116 6.1213 6.3153 6.3223 6.3431 6.3511 6.4567 6.4639 6.8362 6.8428 6.8570 6.8686 7.1103 7.1107 7.2356 7.2360 7.3854 7.3989 8.6016 8.6070 9.1055 9.1085 9.1212 9.1232 9.2895 9.2946 9.6686 9.6803 9.7011 9.7043 10.4913 10.4985 10.5444 10.5540 10.6200 10.6240 10.9655 10.9668 11.0187 11.0271 11.2040 11.2215 11.2912 11.2916 11.4074 11.4146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 8518 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4995 -29.4984 -29.4741 -29.4738 -29.4731 -29.4720 -29.4003 -29.4001 -28.7217 -28.7201 -28.7052 -28.7027 -28.6478 -28.6474 -28.6453 -28.6453 -28.5708 -28.5706 -28.5687 -28.5687 -28.5465 -28.5464 -28.5453 -28.5450 -5.2993 -5.2990 -4.6432 -4.6410 -4.0502 -4.0493 -3.7884 -3.7882 -3.6011 -3.5987 -3.4028 -3.3999 -3.1952 -3.1950 -3.1548 -3.1544 0.7126 0.7166 3.1657 3.1905 3.7512 3.7519 3.9547 3.9688 4.1399 4.1528 4.3044 4.3060 4.4872 4.4885 4.9141 4.9241 5.0279 5.0315 5.1517 5.1566 5.3672 5.3681 5.7003 5.7141 5.7870 5.7883 5.9112 5.9116 6.2442 6.2471 6.2691 6.2803 6.3151 6.3245 6.3582 6.3655 6.4507 6.4541 6.9649 6.9744 7.0528 7.0581 7.1795 7.1844 7.3685 7.3767 7.5032 7.5119 8.6427 8.6472 9.0188 9.0198 9.0477 9.0482 9.4633 9.4826 9.5616 9.5840 9.6007 9.6062 10.2800 10.2821 10.5993 10.6103 10.6901 10.6912 10.9787 10.9790 11.1090 11.1096 11.1335 11.1354 11.2499 11.2506 11.3342 11.3383 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 0.9894 0.9575 0.0635 0.0129 0.0038 0.0026 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 8520 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4997 -29.4989 -29.4741 -29.4739 -29.4731 -29.4724 -29.3999 -29.3998 -28.7217 -28.7207 -28.7050 -28.7035 -28.6475 -28.6472 -28.6458 -28.6458 -28.5701 -28.5701 -28.5685 -28.5685 -28.5461 -28.5460 -28.5452 -28.5450 -5.4617 -5.4616 -4.4328 -4.4314 -3.9526 -3.9509 -3.8046 -3.8045 -3.6532 -3.6502 -3.4017 -3.3999 -3.1746 -3.1745 -3.1681 -3.1677 0.5045 0.5072 3.2052 3.2199 3.6496 3.6499 3.6802 3.6888 4.1076 4.1083 4.3892 4.3893 4.4296 4.4342 4.5359 4.5404 5.0250 5.0276 5.2704 5.2747 5.8018 5.8090 5.9153 5.9188 5.9315 5.9341 6.1237 6.1250 6.1972 6.1975 6.3387 6.3399 6.3755 6.3781 6.4969 6.5026 6.5334 6.5371 6.8602 6.8690 7.0115 7.0273 7.1904 7.1955 7.4561 7.4568 7.6163 7.6219 8.4342 8.4390 8.9460 8.9481 9.0332 9.0346 9.3992 9.4026 9.6233 9.6338 9.6668 9.6678 10.2394 10.2434 10.6241 10.6324 10.6611 10.6678 10.9190 10.9212 11.0377 11.0383 11.1986 11.2020 11.2538 11.2596 11.4202 11.4252 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 0.9999 0.9999 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 8502 PWs) bands (ev): -55.0656 -55.0656 -55.0349 -55.0349 -55.0348 -55.0348 -55.0347 -55.0347 -29.5000 -29.4993 -29.4740 -29.4739 -29.4734 -29.4727 -29.3996 -29.3995 -28.7220 -28.7210 -28.7052 -28.7037 -28.6477 -28.6474 -28.6460 -28.6459 -28.5698 -28.5696 -28.5682 -28.5682 -28.5459 -28.5458 -28.5450 -28.5449 -5.5614 -5.5613 -4.3027 -4.3003 -3.9811 -3.9806 -3.7615 -3.7612 -3.6330 -3.6291 -3.3407 -3.3404 -3.2112 -3.2109 -3.1555 -3.1554 0.3038 0.3066 3.2778 3.2778 3.3728 3.3909 3.5464 3.5604 3.9963 3.9965 4.2953 4.2964 4.4191 4.4317 4.4578 4.4691 5.3104 5.3188 5.3589 5.3638 5.8660 5.8798 5.9521 5.9560 6.0014 6.0068 6.2770 6.2780 6.2944 6.2994 6.3190 6.3291 6.4431 6.4448 6.5298 6.5463 6.7229 6.7232 6.8956 6.9004 7.0743 7.0821 7.2263 7.2365 7.4505 7.4639 7.8035 7.8056 8.3658 8.3683 8.9246 8.9266 8.9366 8.9381 9.5251 9.5253 9.5383 9.5576 9.6073 9.6332 10.0868 10.0900 10.6297 10.6385 10.7071 10.7079 10.8841 10.8872 11.1117 11.1148 11.1847 11.1877 11.2535 11.2552 11.3486 11.3502 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 0.4974 0.4948 0.2732 0.0832 0.0024 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 k = 0.2000 0.3464-0.7348 ( 8554 PWs) bands (ev): -55.0655 -55.0655 -55.0351 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4994 -29.4980 -29.4743 -29.4739 -29.4729 -29.4717 -29.4005 -29.4003 -28.7216 -28.7196 -28.7055 -28.7025 -28.6474 -28.6469 -28.6457 -28.6454 -28.5706 -28.5704 -28.5693 -28.5692 -28.5465 -28.5464 -28.5456 -28.5451 -5.2250 -5.2247 -4.6461 -4.6438 -4.0937 -4.0911 -3.9194 -3.9175 -3.5551 -3.5499 -3.4269 -3.4245 -3.1923 -3.1918 -3.1426 -3.1422 0.8694 0.8740 2.9705 2.9929 3.9038 3.9152 4.1327 4.1426 4.2871 4.3074 4.4994 4.5037 4.6507 4.6593 4.8017 4.8119 4.9682 4.9700 5.0089 5.0311 5.3170 5.3273 5.6494 5.6559 5.8118 5.8394 5.9552 5.9637 5.9840 5.9937 6.1539 6.1597 6.3514 6.3555 6.3706 6.3756 6.4900 6.5004 6.6974 6.7060 6.9766 6.9787 7.0829 7.0918 7.2002 7.2043 7.4005 7.4075 8.6920 8.6956 9.0201 9.0239 9.1141 9.1162 9.4074 9.4212 9.5988 9.6116 9.6641 9.6770 10.4634 10.4691 10.5984 10.6078 10.6926 10.7052 10.9489 10.9664 11.0840 11.1079 11.1697 11.1766 11.2506 11.2547 11.3569 11.3670 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 0.9998 0.9995 0.0044 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 8518 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4995 -29.4984 -29.4741 -29.4738 -29.4731 -29.4720 -29.4003 -29.4001 -28.7217 -28.7201 -28.7052 -28.7027 -28.6478 -28.6474 -28.6453 -28.6453 -28.5708 -28.5706 -28.5687 -28.5687 -28.5465 -28.5464 -28.5453 -28.5450 -5.2993 -5.2990 -4.6432 -4.6410 -4.0502 -4.0493 -3.7884 -3.7882 -3.6011 -3.5987 -3.4028 -3.3999 -3.1952 -3.1950 -3.1548 -3.1544 0.7126 0.7166 3.1657 3.1905 3.7512 3.7519 3.9547 3.9688 4.1399 4.1528 4.3044 4.3060 4.4872 4.4885 4.9141 4.9241 5.0279 5.0315 5.1517 5.1566 5.3672 5.3681 5.7003 5.7141 5.7870 5.7883 5.9111 5.9116 6.2442 6.2471 6.2691 6.2803 6.3151 6.3245 6.3582 6.3655 6.4507 6.4541 6.9649 6.9744 7.0528 7.0581 7.1795 7.1844 7.3685 7.3767 7.5032 7.5119 8.6427 8.6472 9.0188 9.0198 9.0477 9.0482 9.4633 9.4826 9.5616 9.5840 9.6007 9.6062 10.2800 10.2821 10.5993 10.6103 10.6901 10.6912 10.9787 10.9790 11.1090 11.1096 11.1335 11.1354 11.2499 11.2506 11.3342 11.3383 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 0.9894 0.9575 0.0636 0.0129 0.0038 0.0026 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 8554 PWs) bands (ev): -55.0655 -55.0655 -55.0350 -55.0350 -55.0348 -55.0348 -55.0348 -55.0348 -29.4994 -29.4980 -29.4743 -29.4739 -29.4729 -29.4717 -29.4005 -29.4003 -28.7216 -28.7196 -28.7055 -28.7025 -28.6474 -28.6469 -28.6457 -28.6454 -28.5706 -28.5704 -28.5693 -28.5692 -28.5465 -28.5464 -28.5456 -28.5451 -5.2250 -5.2247 -4.6461 -4.6438 -4.0937 -4.0911 -3.9194 -3.9175 -3.5551 -3.5499 -3.4269 -3.4245 -3.1923 -3.1918 -3.1426 -3.1422 0.8694 0.8740 2.9705 2.9929 3.9038 3.9152 4.1327 4.1426 4.2871 4.3074 4.4994 4.5037 4.6507 4.6593 4.8017 4.8119 4.9682 4.9700 5.0089 5.0311 5.3170 5.3273 5.6494 5.6559 5.8118 5.8394 5.9552 5.9637 5.9840 5.9937 6.1539 6.1597 6.3514 6.3555 6.3706 6.3756 6.4900 6.5004 6.6974 6.7060 6.9766 6.9787 7.0829 7.0918 7.2002 7.2043 7.4005 7.4075 8.6920 8.6956 9.0201 9.0239 9.1141 9.1162 9.4074 9.4212 9.5988 9.6116 9.6641 9.6770 10.4634 10.4691 10.5984 10.6078 10.6926 10.7052 10.9489 10.9664 11.0840 11.1079 11.1697 11.1766 11.2506 11.2547 11.3569 11.3670 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 0.9998 0.9995 0.0044 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 8544 PWs) bands (ev): -55.0654 -55.0654 -55.0351 -55.0351 -55.0348 -55.0348 -55.0348 -55.0348 -29.4992 -29.4980 -29.4743 -29.4739 -29.4727 -29.4717 -29.4006 -29.4005 -28.7214 -28.7196 -28.7052 -28.7026 -28.6471 -28.6467 -28.6457 -28.6456 -28.5708 -28.5706 -28.5694 -28.5694 -28.5466 -28.5462 -28.5459 -28.5452 -5.1445 -5.1441 -4.7394 -4.7373 -4.0848 -4.0836 -3.8341 -3.8340 -3.6469 -3.6465 -3.4908 -3.4850 -3.1530 -3.1528 -3.1467 -3.1462 0.9823 0.9860 2.8683 2.8862 4.0894 4.0915 4.2670 4.2712 4.3766 4.3773 4.4487 4.4725 4.7372 4.7474 4.8646 4.8648 4.9583 4.9614 5.1101 5.1154 5.3144 5.3267 5.4390 5.4432 5.5266 5.5419 5.8222 5.8266 5.9601 5.9665 6.1116 6.1213 6.3153 6.3223 6.3431 6.3511 6.4567 6.4639 6.8362 6.8428 6.8570 6.8686 7.1103 7.1107 7.2356 7.2360 7.3854 7.3989 8.6016 8.6070 9.1055 9.1085 9.1212 9.1232 9.2895 9.2946 9.6686 9.6803 9.7011 9.7043 10.4913 10.4985 10.5444 10.5540 10.6200 10.6240 10.9655 10.9668 11.0187 11.0271 11.2040 11.2215 11.2912 11.2916 11.4074 11.4146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.5250 ev ! total energy = -762.19855900 Ry Harris-Foulkes estimate = -762.19855901 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -416.66139436 Ry hartree contribution = 248.37006696 Ry xc contribution = -128.89775463 Ry ewald contribution = -465.00888166 Ry smearing contrib. (-TS) = -0.00059531 Ry convergence has been achieved in 14 iterations Writing output data file V4GeS8.save init_run : 14.68s CPU 8.27s WALL ( 1 calls) electrons : 420.04s CPU 291.99s WALL ( 1 calls) Called by init_run: wfcinit : 11.53s CPU 6.30s WALL ( 1 calls) potinit : 0.46s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 325.10s CPU 240.93s WALL ( 15 calls) sum_band : 79.94s CPU 42.40s WALL ( 15 calls) v_of_rho : 1.38s CPU 0.72s WALL ( 15 calls) v_h : 0.05s CPU 0.03s WALL ( 15 calls) v_xc : 1.33s CPU 0.69s WALL ( 15 calls) newd : 13.16s CPU 7.67s WALL ( 15 calls) mix_rho : 0.94s CPU 0.48s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.55s CPU 0.32s WALL ( 589 calls) cegterg : 316.00s CPU 236.10s WALL ( 285 calls) Called by sum_band: sum_band:bec : 13.88s CPU 7.03s WALL ( 285 calls) addusdens : 5.82s CPU 3.79s WALL ( 15 calls) Called by *egterg: h_psi : 215.71s CPU 143.15s WALL ( 1402 calls) s_psi : 15.29s CPU 10.77s WALL ( 1402 calls) g_psi : 0.12s CPU 0.10s WALL ( 1098 calls) cdiaghg : 73.00s CPU 69.09s WALL ( 1364 calls) cegterg:over : 7.57s CPU 7.51s WALL ( 1098 calls) cegterg:upda : 6.06s CPU 4.83s WALL ( 1098 calls) cegterg:last : 1.42s CPU 1.46s WALL ( 285 calls) cdiaghg:chol : 2.51s CPU 2.53s WALL ( 1364 calls) cdiaghg:inve : 1.82s CPU 1.85s WALL ( 1364 calls) cdiaghg:para : 4.99s CPU 4.71s WALL ( 2728 calls) Called by h_psi: h_psi:vloc : 182.20s CPU 119.99s WALL ( 1402 calls) h_psi:vnl : 33.26s CPU 22.98s WALL ( 1402 calls) add_vuspsi : 18.75s CPU 12.62s WALL ( 1402 calls) General routines calbec : 22.40s CPU 14.38s WALL ( 1687 calls) fft : 3.34s CPU 1.73s WALL ( 459 calls) ffts : 0.19s CPU 0.12s WALL ( 120 calls) fftw : 216.81s CPU 136.92s WALL ( 473568 calls) interpolate : 0.75s CPU 0.41s WALL ( 120 calls) Parallel routines fft_scatter : 160.43s CPU 104.66s WALL ( 474147 calls) PWSCF : 7m24.92s CPU 5m20.34s WALL This run was terminated on: 15:12:31 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=