Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:29:20 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 74 20 5450 3561 516 Max 99 75 21 5455 3587 523 Sum 3551 2685 741 196277 128615 18701 bravais-lattice index = 14 lattice parameter (alat) = 10.3652 a.u. unit-cell volume = 1331.0449 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 424.0000 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)= 10.365228 celldm(2)= 1.000000 celldm(3)= 1.217493 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.190306 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.190306 0.981725 0.000000 ) a(3) = ( 0.000000 0.000000 1.217493 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.193849 -0.000000 ) b(2) = ( 0.000000 1.018615 -0.000000 ) b(3) = ( 0.000000 0.000000 0.821360 ) PseudoPot. # 1 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. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Au 11.00 196.96660 Au( 1.00) Cs 9.00 132.90550 Cs( 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6087464 ) 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6087464 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2053400), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4106800), wk = 0.0100000 k( 4) = ( 0.0000000 0.2037231 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2037231 0.2053400), wk = 0.0400000 k( 6) = ( 0.0000000 0.2037231 -0.4106800), wk = 0.0200000 k( 7) = ( 0.0000000 0.4074462 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4074462 0.2053400), wk = 0.0400000 k( 9) = ( 0.0000000 0.4074462 -0.4106800), wk = 0.0200000 k( 10) = ( 0.2000000 0.0387698 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 0.0387698 0.2053400), wk = 0.0400000 k( 12) = ( 0.2000000 0.0387698 -0.4106800), wk = 0.0200000 k( 13) = ( 0.2000000 0.2424928 -0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2424928 0.2053400), wk = 0.0400000 k( 15) = ( 0.2000000 0.2424928 -0.4106800), wk = 0.0200000 k( 16) = ( 0.2000000 0.4462159 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4462159 0.2053400), wk = 0.0400000 k( 18) = ( 0.2000000 0.4462159 -0.4106800), wk = 0.0200000 k( 19) = ( 0.2000000 -0.3686764 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.3686764 0.2053400), wk = 0.0400000 k( 21) = ( 0.2000000 -0.3686764 -0.4106800), wk = 0.0200000 k( 22) = ( 0.2000000 -0.1649533 -0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.1649533 0.2053400), wk = 0.0400000 k( 24) = ( 0.2000000 -0.1649533 -0.4106800), wk = 0.0200000 k( 25) = ( 0.4000000 0.0775395 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 0.0775395 0.2053400), wk = 0.0400000 k( 27) = ( 0.4000000 0.0775395 -0.4106800), wk = 0.0200000 k( 28) = ( 0.4000000 0.2812626 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2812626 0.2053400), wk = 0.0400000 k( 30) = ( 0.4000000 0.2812626 -0.4106800), wk = 0.0200000 k( 31) = ( 0.4000000 0.4849857 -0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4849857 0.2053400), wk = 0.0400000 k( 33) = ( 0.4000000 0.4849857 -0.4106800), wk = 0.0200000 k( 34) = ( 0.4000000 -0.3299067 -0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.3299067 0.2053400), wk = 0.0400000 k( 36) = ( 0.4000000 -0.3299067 -0.4106800), wk = 0.0200000 k( 37) = ( 0.4000000 -0.1261836 -0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.1261836 0.2053400), wk = 0.0400000 k( 39) = ( 0.4000000 -0.1261836 -0.4106800), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 11) = ( 0.2000000 -0.0000000 0.2500000), wk = 0.0400000 k( 12) = ( 0.2000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 15) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0400000 k( 18) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 20) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0400000 k( 21) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 23) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0400000 k( 24) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.4000000 -0.0000000 0.2500000), wk = 0.0400000 k( 27) = ( 0.4000000 -0.0000000 -0.5000000), wk = 0.0200000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0200000 k( 29) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0400000 k( 30) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 32) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 33) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0200000 k( 35) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0400000 k( 36) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 38) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0400000 k( 39) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 Dense grid: 196277 G-vectors FFT dimensions: ( 72, 72, 90) Smooth grid: 128615 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.86 Mb ( 910, 62) NL pseudopotentials 1.81 Mb ( 455, 260) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5453) G-vector shells 0.02 Mb ( 2655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.44 Mb ( 910, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.49 Mb ( 260, 2, 62) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 51.92334, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 118.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.89E-04, avg # of iterations = 2.3 total cpu time spent up to now is 32.5 secs total energy = -291.01373424 Ry Harris-Foulkes estimate = -291.43468871 Ry estimated scf accuracy < 0.54891452 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 48.1 secs total energy = -291.11519314 Ry Harris-Foulkes estimate = -291.43626802 Ry estimated scf accuracy < 0.62337181 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 2.0 total cpu time spent up to now is 61.1 secs total energy = -291.25747113 Ry Harris-Foulkes estimate = -291.25987087 Ry estimated scf accuracy < 0.00633655 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 5.3 total cpu time spent up to now is 80.8 secs total energy = -291.26200988 Ry Harris-Foulkes estimate = -291.26223290 Ry estimated scf accuracy < 0.00077273 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 2.5 total cpu time spent up to now is 94.2 secs total energy = -291.26213710 Ry Harris-Foulkes estimate = -291.26215217 Ry estimated scf accuracy < 0.00005743 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 3.7 total cpu time spent up to now is 111.0 secs total energy = -291.26215936 Ry Harris-Foulkes estimate = -291.26216933 Ry estimated scf accuracy < 0.00002339 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-08, avg # of iterations = 2.0 total cpu time spent up to now is 123.8 secs total energy = -291.26216404 Ry Harris-Foulkes estimate = -291.26216419 Ry estimated scf accuracy < 0.00000063 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 4.0 total cpu time spent up to now is 143.6 secs total energy = -291.26216459 Ry Harris-Foulkes estimate = -291.26216457 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.63E-11, avg # of iterations = 3.1 total cpu time spent up to now is 158.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16055 PWs) bands (ev): -14.0915 -14.0915 -13.9425 -13.9425 -6.5747 -6.5747 -5.7942 -5.7942 -3.0952 -3.0952 -2.6854 -2.6854 -1.8878 -1.8878 -1.4883 -1.4883 -1.3102 -1.3102 -1.1236 -1.1236 0.2067 0.2067 0.8811 0.8811 1.5963 1.5963 1.9307 1.9307 2.1083 2.1083 2.8816 2.8816 3.0619 3.0619 3.2903 3.2903 3.6200 3.6200 3.6685 3.6685 3.7639 3.7639 3.8079 3.8079 4.0092 4.0092 4.6575 4.6575 5.0310 5.0310 5.9019 5.9019 7.8993 7.8993 8.2855 8.2855 8.4472 8.4472 9.8782 9.8782 10.2571 10.2571 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 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 0.2053 ( 16104 PWs) bands (ev): -14.0699 -14.0699 -13.9645 -13.9645 -6.4809 -6.4809 -5.9389 -5.9389 -3.0103 -3.0103 -2.7463 -2.7463 -1.7665 -1.7665 -1.5087 -1.5087 -1.3463 -1.3463 -1.1759 -1.1759 0.4033 0.4033 1.0601 1.0601 1.5929 1.5929 1.9083 1.9083 2.0713 2.0713 2.6088 2.6088 2.9172 2.9172 2.9973 2.9973 3.2992 3.2992 3.6025 3.6025 3.7721 3.7721 3.9739 3.9739 4.4713 4.4713 4.8000 4.8000 4.9700 4.9700 5.7882 5.7882 8.2267 8.2267 8.4723 8.4723 8.8452 8.8452 9.2420 9.2420 9.8545 9.8545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4107 ( 16072 PWs) bands (ev): -14.0173 -14.0173 -14.0173 -14.0173 -6.2332 -6.2332 -6.2332 -6.2332 -2.8723 -2.8723 -2.8723 -2.8723 -1.5797 -1.5797 -1.5797 -1.5797 -1.2972 -1.2972 -1.2972 -1.2972 0.8763 0.8763 0.8763 0.8763 1.8399 1.8399 1.8399 1.8399 2.0277 2.0277 2.0277 2.0277 2.8384 2.8384 2.8384 2.8384 3.5689 3.5689 3.5689 3.5689 3.6914 3.6914 3.6914 3.6914 4.7718 4.7718 4.7718 4.7718 5.4541 5.4541 5.4541 5.4541 8.5457 8.5457 8.5457 8.5457 8.8503 8.8503 8.8503 8.8503 10.2776 10.2776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2037-0.0000 ( 16062 PWs) bands (ev): -14.0866 -14.0866 -13.9437 -13.9437 -6.5933 -6.5933 -5.8066 -5.8066 -3.0647 -3.0647 -2.6958 -2.6958 -1.8496 -1.8496 -1.4335 -1.4335 -1.3193 -1.3193 -1.1775 -1.1775 0.2173 0.2173 0.8909 0.8909 1.5561 1.5561 1.9399 1.9399 2.1181 2.1181 2.8865 2.8865 3.0339 3.0339 3.2869 3.2869 3.5324 3.5324 3.6404 3.6404 3.7282 3.7282 3.8399 3.8399 3.9931 3.9931 4.4782 4.4782 5.0179 5.0179 5.8633 5.8633 8.0410 8.0410 8.4989 8.4989 9.0596 9.0596 9.6509 9.6509 10.2574 10.2574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2037 0.2053 ( 16073 PWs) bands (ev): -14.0658 -14.0658 -13.9647 -13.9647 -6.4991 -6.4991 -5.9514 -5.9514 -2.9925 -2.9925 -2.7502 -2.7502 -1.7473 -1.7473 -1.4629 -1.4629 -1.3528 -1.3528 -1.1628 -1.1628 0.3825 0.3825 1.0529 1.0529 1.5703 1.5703 1.8762 1.8762 2.0726 2.0726 2.5852 2.5852 2.8975 2.8975 2.9758 2.9758 3.3306 3.3306 3.6035 3.6035 3.7774 3.7774 3.9215 3.9215 4.3957 4.3957 4.7712 4.7712 4.9074 4.9074 5.7330 5.7330 8.4629 8.4629 8.6755 8.6755 9.1372 9.1372 9.3865 9.3865 9.7704 9.7704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2037-0.4107 ( 16100 PWs) bands (ev): -14.0154 -14.0154 -14.0154 -14.0154 -6.2494 -6.2494 -6.2482 -6.2482 -2.8706 -2.8706 -2.8611 -2.8611 -1.5726 -1.5726 -1.5723 -1.5723 -1.2646 -1.2646 -1.2621 -1.2621 0.8579 0.8579 0.8668 0.8668 1.8230 1.8230 1.8278 1.8278 1.9464 1.9464 2.0329 2.0329 2.8085 2.8085 2.8287 2.8287 3.4924 3.4924 3.6047 3.6047 3.6928 3.6928 3.7348 3.7348 4.7602 4.7602 4.7879 4.7879 5.3079 5.3079 5.3819 5.3819 8.7129 8.7129 8.7345 8.7345 9.1013 9.1013 9.1166 9.1166 10.3023 10.3032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4074-0.0000 ( 16091 PWs) bands (ev): -14.0782 -14.0782 -13.9461 -13.9461 -6.6233 -6.6233 -5.8257 -5.8257 -3.0113 -3.0113 -2.7183 -2.7183 -1.7803 -1.7803 -1.3915 -1.3915 -1.2930 -1.2930 -1.2498 -1.2498 0.2301 0.2301 0.8904 0.8904 1.4537 1.4537 1.9901 1.9901 2.1424 2.1424 2.8956 2.8956 3.0395 3.0395 3.3102 3.3102 3.4505 3.4505 3.5974 3.5974 3.7111 3.7111 3.7774 3.7774 3.9551 3.9551 4.0948 4.0948 4.9872 4.9872 5.8518 5.8518 8.6821 8.6821 9.2053 9.2053 9.6276 9.6276 9.6744 9.6744 10.0856 10.0856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4074 0.2053 ( 16093 PWs) bands (ev): -14.0589 -14.0589 -13.9654 -13.9654 -6.5284 -6.5284 -5.9709 -5.9709 -2.9637 -2.9637 -2.7589 -2.7589 -1.7153 -1.7153 -1.4276 -1.4276 -1.3116 -1.3116 -1.1446 -1.1446 0.3502 0.3502 1.0313 1.0313 1.5050 1.5050 1.8491 1.8491 2.0754 2.0754 2.5485 2.5485 2.8985 2.8985 2.9455 2.9455 3.4050 3.4050 3.6081 3.6081 3.7183 3.7183 3.8424 3.8424 4.3304 4.3304 4.5198 4.5198 4.9404 4.9404 5.6532 5.6532 8.8598 8.8598 9.2017 9.2017 9.5660 9.5660 9.7533 9.7533 9.9006 9.9006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4074-0.4107 ( 16070 PWs) bands (ev): -14.0122 -14.0122 -14.0122 -14.0122 -6.2741 -6.2741 -6.2734 -6.2734 -2.8599 -2.8599 -2.8541 -2.8541 -1.5598 -1.5598 -1.5597 -1.5597 -1.2055 -1.2055 -1.2041 -1.2041 0.8349 0.8349 0.8399 0.8399 1.8030 1.8030 1.8034 1.8034 1.8947 1.8947 1.9502 1.9502 2.7877 2.7877 2.8045 2.8045 3.5012 3.5012 3.5580 3.5580 3.7132 3.7132 3.7455 3.7455 4.7784 4.7784 4.7915 4.7915 5.1328 5.1328 5.1786 5.1786 9.0122 9.0122 9.0240 9.0240 9.7476 9.7476 9.8756 9.8756 10.1377 10.1377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0388-0.0000 ( 16062 PWs) bands (ev): -14.0866 -14.0866 -13.9437 -13.9437 -6.5933 -6.5933 -5.8066 -5.8066 -3.0647 -3.0647 -2.6958 -2.6958 -1.8496 -1.8496 -1.4335 -1.4335 -1.3193 -1.3193 -1.1775 -1.1775 0.2173 0.2173 0.8909 0.8909 1.5561 1.5561 1.9399 1.9399 2.1181 2.1181 2.8865 2.8865 3.0339 3.0339 3.2869 3.2869 3.5324 3.5324 3.6404 3.6404 3.7282 3.7282 3.8399 3.8399 3.9931 3.9931 4.4782 4.4782 5.0179 5.0179 5.8633 5.8633 8.0410 8.0410 8.4989 8.4989 9.0596 9.0596 9.6509 9.6509 10.2574 10.2574 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0388 0.2053 ( 16073 PWs) bands (ev): -14.0658 -14.0658 -13.9647 -13.9647 -6.4991 -6.4991 -5.9514 -5.9514 -2.9925 -2.9925 -2.7502 -2.7502 -1.7473 -1.7473 -1.4629 -1.4629 -1.3528 -1.3528 -1.1628 -1.1628 0.3825 0.3825 1.0529 1.0529 1.5703 1.5703 1.8762 1.8762 2.0726 2.0726 2.5852 2.5852 2.8975 2.8975 2.9758 2.9758 3.3306 3.3306 3.6035 3.6035 3.7774 3.7774 3.9215 3.9215 4.3957 4.3957 4.7712 4.7712 4.9074 4.9074 5.7330 5.7330 8.4629 8.4629 8.6755 8.6755 9.1372 9.1372 9.3865 9.3865 9.7704 9.7704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0388-0.4107 ( 16100 PWs) bands (ev): -14.0154 -14.0154 -14.0154 -14.0154 -6.2494 -6.2494 -6.2482 -6.2482 -2.8706 -2.8706 -2.8611 -2.8611 -1.5726 -1.5726 -1.5723 -1.5723 -1.2646 -1.2646 -1.2621 -1.2621 0.8579 0.8579 0.8668 0.8668 1.8230 1.8230 1.8278 1.8278 1.9464 1.9464 2.0329 2.0329 2.8085 2.8085 2.8287 2.8287 3.4924 3.4924 3.6047 3.6047 3.6928 3.6928 3.7348 3.7348 4.7602 4.7602 4.7879 4.7879 5.3079 5.3079 5.3819 5.3819 8.7129 8.7129 8.7345 8.7345 9.1013 9.1013 9.1166 9.1166 10.3024 10.3033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2425-0.0000 ( 16063 PWs) bands (ev): -14.0820 -14.0820 -13.9442 -13.9442 -6.6030 -6.6030 -5.8477 -5.8477 -3.0443 -3.0443 -2.6813 -2.6813 -1.8520 -1.8520 -1.3431 -1.3431 -1.2752 -1.2752 -1.1695 -1.1695 0.1863 0.1863 0.8857 0.8857 1.4475 1.4475 1.9129 1.9129 2.1218 2.1218 2.8995 2.8995 3.0780 3.0780 3.2746 3.2746 3.5579 3.5579 3.6294 3.6294 3.7927 3.7927 3.8113 3.8113 3.9091 3.9091 4.2289 4.2289 4.9884 4.9884 5.7674 5.7674 8.2260 8.2260 8.5377 8.5377 9.2396 9.2396 9.6892 9.6892 10.5774 10.5774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2425 0.2053 ( 16088 PWs) bands (ev): -14.0619 -14.0619 -13.9645 -13.9645 -6.5107 -6.5107 -5.9851 -5.9851 -2.9757 -2.9757 -2.7417 -2.7417 -1.7482 -1.7482 -1.4080 -1.4080 -1.3067 -1.3067 -1.1560 -1.1560 0.3905 0.3905 1.0603 1.0603 1.5103 1.5103 1.8223 1.8223 2.0654 2.0654 2.5829 2.5829 2.8896 2.8896 2.9438 2.9438 3.3601 3.3601 3.6095 3.6095 3.7941 3.7941 3.9306 3.9306 4.3839 4.3839 4.5832 4.5832 4.8267 4.8267 5.6333 5.6333 8.6722 8.6722 8.9153 8.9153 9.1323 9.1323 9.2139 9.2139 10.1060 10.1060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2425-0.4107 ( 16082 PWs) bands (ev): -14.0133 -14.0133 -14.0132 -14.0132 -6.2701 -6.2701 -6.2672 -6.2672 -2.8786 -2.8786 -2.8420 -2.8420 -1.5721 -1.5721 -1.5541 -1.5541 -1.2265 -1.2265 -1.2139 -1.2139 0.8651 0.8651 0.8759 0.8759 1.8130 1.8130 1.8402 1.8402 1.8935 1.8935 1.9643 1.9643 2.7901 2.7901 2.7962 2.7962 3.5063 3.5063 3.6582 3.6582 3.6990 3.6990 3.7809 3.7809 4.7162 4.7162 4.7522 4.7522 5.1365 5.1365 5.2440 5.2440 8.7369 8.7369 8.7701 8.7701 9.3735 9.3735 9.4001 9.4001 9.9455 9.9771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4462-0.0000 ( 16063 PWs) bands (ev): -14.0747 -14.0747 -13.9466 -13.9466 -6.6073 -6.6073 -5.8474 -5.8474 -3.0211 -3.0211 -2.7222 -2.7222 -1.8208 -1.8208 -1.4044 -1.4044 -1.2720 -1.2720 -1.2499 -1.2499 0.1964 0.1964 0.9017 0.9017 1.4429 1.4429 1.9613 1.9613 2.1288 2.1288 2.9277 2.9277 3.0810 3.0810 3.2909 3.2909 3.5214 3.5214 3.6205 3.6205 3.7336 3.7336 3.8232 3.8232 3.9972 3.9972 4.0309 4.0309 4.9880 4.9880 5.8463 5.8463 8.5783 8.5783 9.1421 9.1421 9.5405 9.5405 9.5947 9.5947 10.0346 10.0346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4462 0.2053 ( 16083 PWs) bands (ev): -14.0560 -14.0560 -13.9654 -13.9654 -6.5146 -6.5146 -5.9841 -5.9841 -2.9731 -2.9731 -2.7729 -2.7729 -1.7452 -1.7452 -1.4504 -1.4504 -1.3254 -1.3254 -1.1635 -1.1635 0.3715 0.3715 1.0609 1.0609 1.5030 1.5030 1.8455 1.8455 2.0733 2.0733 2.5786 2.5786 2.9103 2.9103 2.9519 2.9519 3.4288 3.4288 3.6601 3.6601 3.7757 3.7757 3.8591 3.8591 4.3055 4.3055 4.5002 4.5002 4.9088 4.9088 5.6396 5.6396 8.8411 8.8411 9.0465 9.0465 9.3911 9.3911 9.7107 9.7107 9.9949 9.9949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4462-0.4107 ( 16082 PWs) bands (ev): -14.0107 -14.0107 -14.0106 -14.0106 -6.2714 -6.2714 -6.2687 -6.2687 -2.8997 -2.8997 -2.8551 -2.8551 -1.6091 -1.6091 -1.5769 -1.5769 -1.2289 -1.2289 -1.2064 -1.2064 0.8590 0.8590 0.8605 0.8605 1.8104 1.8104 1.8292 1.8292 1.9398 1.9398 1.9434 1.9434 2.7889 2.7889 2.8312 2.8312 3.5697 3.5697 3.6341 3.6341 3.7151 3.7151 3.7738 3.7738 4.7375 4.7375 4.7453 4.7453 5.0984 5.0984 5.1641 5.1641 8.7370 8.7370 8.7450 8.7450 9.8491 9.8491 9.9111 9.9111 10.2430 10.2431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3687 0.0000 ( 16076 PWs) bands (ev): -14.0750 -14.0750 -13.9475 -13.9475 -6.5998 -6.5998 -5.8065 -5.8065 -3.0258 -3.0258 -2.7631 -2.7631 -1.7891 -1.7891 -1.4852 -1.4852 -1.3745 -1.3745 -1.3021 -1.3021 0.2302 0.2302 0.9067 0.9067 1.5607 1.5607 2.0143 2.0143 2.1358 2.1358 2.9249 2.9249 3.0478 3.0478 3.3343 3.3343 3.4913 3.4913 3.5949 3.5949 3.7116 3.7116 3.7838 3.7838 3.9484 3.9484 4.3380 4.3380 5.0201 5.0201 5.9636 5.9636 8.8355 8.8355 9.0606 9.0607 9.5183 9.5183 9.5822 9.5822 9.7084 9.7084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3687 0.2053 ( 16080 PWs) bands (ev): -14.0563 -14.0563 -13.9661 -13.9661 -6.5050 -6.5050 -5.9501 -5.9501 -2.9882 -2.9882 -2.8001 -2.8001 -1.7503 -1.7503 -1.5019 -1.5019 -1.3888 -1.3888 -1.1920 -1.1920 0.3544 0.3544 1.0486 1.0486 1.5654 1.5654 1.9057 1.9057 2.0860 2.0860 2.5863 2.5863 2.9353 2.9353 2.9730 2.9730 3.4568 3.4568 3.6297 3.6297 3.7359 3.7359 3.8488 3.8488 4.3173 4.3173 4.6716 4.6716 4.9794 4.9794 5.7432 5.7432 8.7625 8.7625 9.0603 9.0603 9.4588 9.4588 9.6807 9.6807 9.9115 9.9115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3687-0.4107 ( 16094 PWs) bands (ev): -14.0113 -14.0113 -14.0112 -14.0112 -6.2515 -6.2515 -6.2505 -6.2505 -2.9041 -2.9041 -2.8819 -2.8819 -1.6385 -1.6385 -1.6162 -1.6162 -1.2582 -1.2582 -1.2460 -1.2460 0.8433 0.8433 0.8487 0.8487 1.8032 1.8032 1.8095 1.8095 1.9910 1.9910 2.0373 2.0373 2.8206 2.8206 2.8618 2.8618 3.5610 3.5610 3.5695 3.5695 3.7396 3.7396 3.7461 3.7461 4.7859 4.7859 4.7981 4.7981 5.2432 5.2432 5.2559 5.2559 8.9260 8.9260 8.9705 8.9706 9.4529 9.4529 9.5402 9.5402 10.3860 10.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1650-0.0000 ( 16011 PWs) bands (ev): -14.0824 -14.0824 -13.9455 -13.9455 -6.5908 -6.5908 -5.7809 -5.7809 -3.0567 -3.0567 -2.7446 -2.7446 -1.8208 -1.8208 -1.5074 -1.5074 -1.3804 -1.3804 -1.2559 -1.2559 0.2432 0.2432 0.9017 0.9017 1.6204 1.6204 1.9962 1.9962 2.1392 2.1392 2.9097 2.9097 3.0006 3.0006 3.3294 3.3294 3.4927 3.4927 3.5866 3.5866 3.7388 3.7388 3.8213 3.8213 3.9796 3.9796 4.5687 4.5687 5.0407 5.0407 5.9570 5.9570 8.3985 8.3985 8.9271 8.9271 9.0105 9.0105 9.6236 9.6236 9.7736 9.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1650 0.2053 ( 16095 PWs) bands (ev): -14.0625 -14.0625 -13.9657 -13.9657 -6.4951 -6.4951 -5.9295 -5.9295 -3.0029 -3.0029 -2.7857 -2.7857 -1.7566 -1.7566 -1.5111 -1.5111 -1.4067 -1.4067 -1.1776 -1.1776 0.3609 0.3609 1.0434 1.0434 1.5964 1.5964 1.9307 1.9307 2.0867 2.0867 2.5885 2.5885 2.9324 2.9324 2.9844 2.9844 3.3876 3.3876 3.6084 3.6084 3.7651 3.7651 3.8616 3.8616 4.3584 4.3584 4.8458 4.8458 4.9759 4.9759 5.7925 5.7925 8.7139 8.7139 8.9752 8.9752 9.1104 9.1104 9.2556 9.2556 9.9857 9.9857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1650-0.4107 ( 16106 PWs) bands (ev): -14.0141 -14.0141 -14.0141 -14.0141 -6.2376 -6.2376 -6.2376 -6.2376 -2.8874 -2.8874 -2.8874 -2.8874 -1.6189 -1.6189 -1.6189 -1.6189 -1.2729 -1.2729 -1.2729 -1.2729 0.8465 0.8465 0.8465 0.8465 1.8088 1.8088 1.8088 1.8088 2.0429 2.0429 2.0429 2.0429 2.8511 2.8511 2.8511 2.8511 3.5422 3.5422 3.5422 3.5422 3.7183 3.7183 3.7183 3.7183 4.7937 4.7937 4.7937 4.7937 5.3824 5.3824 5.3824 5.3824 8.9079 8.9079 8.9079 8.9079 9.3491 9.3491 9.3491 9.3491 10.1443 10.1443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0775-0.0000 ( 16091 PWs) bands (ev): -14.0782 -14.0782 -13.9461 -13.9461 -6.6233 -6.6233 -5.8257 -5.8257 -3.0113 -3.0113 -2.7183 -2.7183 -1.7803 -1.7803 -1.3915 -1.3915 -1.2930 -1.2930 -1.2498 -1.2498 0.2301 0.2301 0.8904 0.8904 1.4537 1.4537 1.9901 1.9901 2.1424 2.1424 2.8956 2.8956 3.0395 3.0395 3.3102 3.3102 3.4505 3.4505 3.5974 3.5974 3.7111 3.7111 3.7774 3.7774 3.9551 3.9551 4.0948 4.0948 4.9872 4.9872 5.8518 5.8518 8.6821 8.6821 9.2053 9.2053 9.6276 9.6276 9.6744 9.6744 10.0856 10.0856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0775 0.2053 ( 16093 PWs) bands (ev): -14.0589 -14.0589 -13.9654 -13.9654 -6.5284 -6.5284 -5.9709 -5.9709 -2.9637 -2.9637 -2.7589 -2.7589 -1.7153 -1.7153 -1.4276 -1.4276 -1.3116 -1.3116 -1.1446 -1.1446 0.3502 0.3502 1.0313 1.0313 1.5050 1.5050 1.8491 1.8491 2.0754 2.0754 2.5485 2.5485 2.8985 2.8985 2.9455 2.9455 3.4050 3.4050 3.6081 3.6081 3.7183 3.7183 3.8424 3.8424 4.3304 4.3304 4.5198 4.5198 4.9404 4.9404 5.6532 5.6532 8.8598 8.8598 9.2017 9.2017 9.5660 9.5660 9.7533 9.7533 9.9006 9.9006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0775-0.4107 ( 16070 PWs) bands (ev): -14.0122 -14.0122 -14.0122 -14.0122 -6.2741 -6.2741 -6.2734 -6.2734 -2.8599 -2.8599 -2.8541 -2.8541 -1.5598 -1.5598 -1.5597 -1.5597 -1.2055 -1.2055 -1.2041 -1.2041 0.8349 0.8349 0.8399 0.8399 1.8030 1.8030 1.8034 1.8034 1.8947 1.8947 1.9502 1.9502 2.7877 2.7877 2.8045 2.8045 3.5012 3.5012 3.5580 3.5580 3.7132 3.7132 3.7455 3.7455 4.7784 4.7784 4.7915 4.7915 5.1328 5.1328 5.1786 5.1786 9.0122 9.0122 9.0240 9.0240 9.7476 9.7476 9.8756 9.8756 10.1377 10.1377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2813-0.0000 ( 16063 PWs) bands (ev): -14.0747 -14.0747 -13.9466 -13.9466 -6.6073 -6.6073 -5.8474 -5.8474 -3.0211 -3.0211 -2.7222 -2.7222 -1.8208 -1.8208 -1.4044 -1.4044 -1.2720 -1.2720 -1.2499 -1.2499 0.1964 0.1964 0.9017 0.9017 1.4429 1.4429 1.9613 1.9613 2.1288 2.1288 2.9277 2.9277 3.0810 3.0810 3.2909 3.2909 3.5214 3.5214 3.6205 3.6205 3.7336 3.7336 3.8232 3.8232 3.9972 3.9972 4.0309 4.0309 4.9880 4.9880 5.8463 5.8463 8.5783 8.5783 9.1421 9.1421 9.5405 9.5405 9.5947 9.5947 10.0346 10.0346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2813 0.2053 ( 16083 PWs) bands (ev): -14.0560 -14.0560 -13.9654 -13.9654 -6.5146 -6.5146 -5.9841 -5.9841 -2.9731 -2.9731 -2.7729 -2.7729 -1.7452 -1.7452 -1.4504 -1.4504 -1.3254 -1.3254 -1.1635 -1.1635 0.3715 0.3715 1.0609 1.0609 1.5030 1.5030 1.8455 1.8455 2.0733 2.0733 2.5786 2.5786 2.9103 2.9103 2.9519 2.9519 3.4288 3.4288 3.6601 3.6601 3.7757 3.7757 3.8591 3.8591 4.3055 4.3055 4.5002 4.5002 4.9088 4.9088 5.6396 5.6396 8.8411 8.8411 9.0465 9.0465 9.3911 9.3911 9.7107 9.7107 9.9949 9.9949 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2813-0.4107 ( 16082 PWs) bands (ev): -14.0107 -14.0107 -14.0106 -14.0106 -6.2714 -6.2714 -6.2687 -6.2687 -2.8997 -2.8997 -2.8551 -2.8551 -1.6091 -1.6091 -1.5769 -1.5769 -1.2289 -1.2289 -1.2064 -1.2064 0.8590 0.8590 0.8605 0.8605 1.8104 1.8104 1.8292 1.8292 1.9398 1.9398 1.9434 1.9434 2.7889 2.7889 2.8312 2.8312 3.5697 3.5697 3.6341 3.6341 3.7151 3.7151 3.7738 3.7738 4.7375 4.7375 4.7453 4.7453 5.0984 5.0984 5.1641 5.1641 8.7370 8.7370 8.7450 8.7450 9.8491 9.8491 9.9111 9.9111 10.2430 10.2431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4850-0.0000 ( 16066 PWs) bands (ev): -14.0691 -14.0691 -13.9485 -13.9485 -6.5730 -6.5730 -5.8428 -5.8428 -3.0404 -3.0404 -2.7728 -2.7728 -1.8501 -1.8501 -1.4929 -1.4929 -1.3864 -1.3864 -1.2660 -1.2660 0.1733 0.1733 0.9184 0.9184 1.5432 1.5432 1.9676 1.9676 2.1249 2.1249 2.9717 2.9717 3.1045 3.1045 3.3079 3.3079 3.5999 3.5999 3.6062 3.6062 3.7395 3.7395 3.8629 3.8629 3.9908 3.9908 4.2868 4.2868 5.0214 5.0214 5.9982 5.9982 8.4925 8.4925 8.8233 8.8233 9.3394 9.3394 9.4976 9.4976 10.6191 10.6191 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4850 0.2053 ( 16085 PWs) bands (ev): -14.0514 -14.0514 -13.9662 -13.9662 -6.4817 -6.4817 -5.9725 -5.9725 -3.0008 -3.0008 -2.8254 -2.8254 -1.7908 -1.7908 -1.5305 -1.5305 -1.4191 -1.4191 -1.2234 -1.2234 0.3878 0.3878 1.0925 1.0925 1.5584 1.5584 1.9011 1.9011 2.0809 2.0809 2.6245 2.6245 2.9459 2.9459 2.9968 2.9968 3.4886 3.4886 3.7157 3.7157 3.8171 3.8171 3.8835 3.8835 4.2949 4.2949 4.6346 4.6346 4.9346 4.9346 5.7380 5.7380 8.6286 8.6286 8.9398 8.9398 9.3371 9.3371 9.4052 9.4052 10.1314 10.1314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4850-0.4107 ( 16116 PWs) bands (ev): -14.0088 -14.0088 -14.0087 -14.0087 -6.2461 -6.2461 -6.2437 -6.2437 -2.9462 -2.9462 -2.9041 -2.9041 -1.6983 -1.6983 -1.6567 -1.6567 -1.2793 -1.2793 -1.2665 -1.2665 0.8750 0.8750 0.8803 0.8803 1.8321 1.8321 1.8428 1.8428 2.0248 2.0248 2.0435 2.0435 2.8392 2.8392 2.8912 2.8912 3.6792 3.6792 3.6922 3.6922 3.7443 3.7443 3.7949 3.7949 4.7224 4.7224 4.7346 4.7346 5.1973 5.1973 5.2253 5.2253 8.5068 8.5068 8.5087 8.5087 9.7060 9.7060 9.7148 9.7149 10.2917 10.2917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3299-0.0000 ( 16080 PWs) bands (ev): -14.0693 -14.0693 -13.9491 -13.9491 -6.5684 -6.5684 -5.8169 -5.8169 -3.0424 -3.0424 -2.8006 -2.8006 -1.8288 -1.8288 -1.5312 -1.5312 -1.4514 -1.4514 -1.3048 -1.3048 0.1959 0.1959 0.9267 0.9267 1.6068 1.6068 2.0058 2.0058 2.1190 2.1190 2.9764 2.9764 3.0863 3.0863 3.3242 3.3242 3.5567 3.5567 3.6344 3.6344 3.7227 3.7227 3.8511 3.8511 3.9544 3.9544 4.4626 4.4626 5.0469 5.0469 6.0850 6.0850 8.2672 8.2672 9.0220 9.0220 9.4353 9.4353 9.7518 9.7518 10.2678 10.2679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3299 0.2053 ( 16069 PWs) bands (ev): -14.0516 -14.0516 -13.9666 -13.9666 -6.4759 -6.4759 -5.9508 -5.9508 -3.0084 -3.0084 -2.8452 -2.8452 -1.7962 -1.7962 -1.5650 -1.5650 -1.4521 -1.4521 -1.2359 -1.2359 0.3769 0.3769 1.0874 1.0874 1.5863 1.5863 1.9431 1.9431 2.0851 2.0851 2.6288 2.6288 2.9624 2.9624 3.0073 3.0073 3.4916 3.4916 3.7097 3.7097 3.8027 3.8027 3.8680 3.8680 4.2896 4.2896 4.7531 4.7531 4.9935 4.9935 5.8118 5.8118 8.5711 8.5711 8.7039 8.7039 9.4156 9.4156 9.7799 9.7799 10.1272 10.1272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3299-0.4107 ( 16098 PWs) bands (ev): -14.0091 -14.0091 -14.0091 -14.0091 -6.2329 -6.2329 -6.2329 -6.2329 -2.9352 -2.9352 -2.9352 -2.9352 -1.7023 -1.7023 -1.7023 -1.7023 -1.2878 -1.2878 -1.2878 -1.2878 0.8710 0.8710 0.8710 0.8710 1.8280 1.8280 1.8280 1.8280 2.0724 2.0724 2.0724 2.0724 2.8852 2.8852 2.8852 2.8852 3.6516 3.6516 3.6516 3.6516 3.7686 3.7686 3.7686 3.7686 4.7792 4.7792 4.7792 4.7792 5.2911 5.2911 5.2911 5.2911 8.5824 8.5824 8.5824 8.5824 9.4820 9.4820 9.4820 9.4820 10.5595 10.5595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1262-0.0000 ( 16076 PWs) bands (ev): -14.0750 -14.0750 -13.9475 -13.9475 -6.5998 -6.5998 -5.8065 -5.8065 -3.0258 -3.0258 -2.7631 -2.7631 -1.7891 -1.7891 -1.4852 -1.4852 -1.3745 -1.3745 -1.3021 -1.3021 0.2302 0.2302 0.9067 0.9067 1.5607 1.5607 2.0143 2.0143 2.1358 2.1358 2.9249 2.9249 3.0478 3.0478 3.3343 3.3343 3.4913 3.4913 3.5949 3.5949 3.7116 3.7116 3.7838 3.7838 3.9484 3.9484 4.3380 4.3380 5.0201 5.0201 5.9636 5.9636 8.8355 8.8355 9.0606 9.0606 9.5183 9.5183 9.5822 9.5822 9.7084 9.7084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1262 0.2053 ( 16080 PWs) bands (ev): -14.0563 -14.0563 -13.9661 -13.9661 -6.5050 -6.5050 -5.9501 -5.9501 -2.9882 -2.9882 -2.8001 -2.8001 -1.7503 -1.7503 -1.5019 -1.5019 -1.3888 -1.3888 -1.1920 -1.1920 0.3544 0.3544 1.0486 1.0486 1.5654 1.5654 1.9057 1.9057 2.0860 2.0860 2.5863 2.5863 2.9353 2.9353 2.9730 2.9730 3.4568 3.4568 3.6297 3.6297 3.7359 3.7359 3.8488 3.8488 4.3173 4.3173 4.6716 4.6716 4.9794 4.9794 5.7432 5.7432 8.7625 8.7625 9.0603 9.0603 9.4588 9.4588 9.6807 9.6807 9.9115 9.9115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1262-0.4107 ( 16094 PWs) bands (ev): -14.0113 -14.0113 -14.0112 -14.0112 -6.2515 -6.2515 -6.2505 -6.2505 -2.9041 -2.9041 -2.8819 -2.8819 -1.6385 -1.6385 -1.6162 -1.6162 -1.2582 -1.2582 -1.2460 -1.2460 0.8433 0.8433 0.8487 0.8487 1.8032 1.8032 1.8095 1.8095 1.9910 1.9910 2.0373 2.0373 2.8206 2.8206 2.8618 2.8618 3.5610 3.5610 3.5695 3.5695 3.7396 3.7396 3.7461 3.7461 4.7859 4.7859 4.7981 4.7981 5.2432 5.2432 5.2559 5.2559 8.9260 8.9260 8.9705 8.9706 9.4529 9.4529 9.5402 9.5402 10.3861 10.3862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5506 ev ! total energy = -291.26216460 Ry Harris-Foulkes estimate = -291.26216461 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.61062531 Ry hartree contribution = 59.42671311 Ry xc contribution = -86.35299674 Ry ewald contribution = -206.72525566 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsAuS.save init_run : 4.42s CPU 4.62s WALL ( 1 calls) electrons : 145.96s CPU 151.91s WALL ( 1 calls) Called by init_run: wfcinit : 3.59s CPU 3.67s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 126.06s CPU 130.24s WALL ( 10 calls) sum_band : 16.66s CPU 17.60s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.09s CPU 0.10s WALL ( 10 calls) newd : 3.30s CPU 4.18s WALL ( 10 calls) mix_rho : 0.08s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.92s CPU 1.07s WALL ( 819 calls) cegterg : 107.74s CPU 111.52s WALL ( 390 calls) Called by sum_band: sum_band:bec : 1.87s CPU 1.84s WALL ( 390 calls) addusdens : 1.08s CPU 1.85s WALL ( 10 calls) Called by *egterg: h_psi : 75.55s CPU 76.30s WALL ( 1682 calls) s_psi : 6.19s CPU 6.21s WALL ( 1682 calls) g_psi : 0.28s CPU 0.27s WALL ( 1253 calls) cdiaghg : 12.78s CPU 12.96s WALL ( 1604 calls) cegterg:over : 5.76s CPU 5.73s WALL ( 1253 calls) cegterg:upda : 5.31s CPU 5.33s WALL ( 1253 calls) cegterg:last : 1.83s CPU 1.85s WALL ( 406 calls) cdiaghg:chol : 0.73s CPU 0.77s WALL ( 1604 calls) cdiaghg:inve : 0.50s CPU 0.50s WALL ( 1604 calls) cdiaghg:para : 0.90s CPU 0.87s WALL ( 3208 calls) Called by h_psi: h_psi:vloc : 59.34s CPU 59.96s WALL ( 1682 calls) h_psi:vnl : 15.95s CPU 15.98s WALL ( 1682 calls) add_vuspsi : 9.06s CPU 9.08s WALL ( 1682 calls) General routines calbec : 9.05s CPU 9.04s WALL ( 2072 calls) fft : 0.32s CPU 0.32s WALL ( 304 calls) ffts : 0.01s CPU 0.03s WALL ( 80 calls) fftw : 63.95s CPU 64.83s WALL ( 344920 calls) interpolate : 0.08s CPU 0.09s WALL ( 80 calls) Parallel routines fft_scatter : 22.43s CPU 23.02s WALL ( 345304 calls) PWSCF : 2m37.86s CPU 2m46.12s WALL This run was terminated on: 13:32: 6 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=