Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 89 44 12 5925 2083 295 Max 90 45 14 5933 2117 302 Sum 6409 3217 871 426905 151439 21559 bravais-lattice index = 14 lattice parameter (alat) = 12.0559 a.u. unit-cell volume = 1565.1175 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 639.0000 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)= 12.055885 celldm(2)= 1.000000 celldm(3)= 1.031381 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.031381 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.969574 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Ru 16.00 101.07000 Ru( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops., with 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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 S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E 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 = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2423935), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4847870), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2423935), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4847870), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2423935), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4847870), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2423935), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4847870), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2423935), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4847870), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2423935), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2423935), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2423935), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2423935), wk = 0.0600000 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 = 0.0600000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0600000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0600000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0600000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0600000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0600000 k( 12) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0600000 k( 13) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0600000 k( 15) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2000000 0.2500000), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4000000 0.2500000), wk = 0.0600000 k( 18) = ( -0.2000000 -0.2000000 0.2500000), wk = 0.0600000 k( 19) = ( -0.2000000 -0.4000000 0.2500000), wk = 0.0600000 Dense grid: 426905 G-vectors FFT dimensions: ( 100, 100, 108) Smooth grid: 151439 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.93 Mb ( 542, 112) NL pseudopotentials 1.12 Mb ( 271, 270) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.05 Mb ( 5931) G-vector shells 0.02 Mb ( 2825) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.71 Mb ( 542, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 0.92 Mb ( 270, 2, 112) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 93.99121, renormalised to 94.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 89.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 21.9 secs total energy = -583.93709649 Ry Harris-Foulkes estimate = -587.31671416 Ry estimated scf accuracy < 4.46293700 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 4.0 total cpu time spent up to now is 35.7 secs total energy = -583.21157033 Ry Harris-Foulkes estimate = -589.01900776 Ry estimated scf accuracy < 14.80495135 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-03, avg # of iterations = 3.9 total cpu time spent up to now is 48.1 secs total energy = -585.79031052 Ry Harris-Foulkes estimate = -586.28135402 Ry estimated scf accuracy < 1.33264192 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 3.5 total cpu time spent up to now is 58.2 secs total energy = -586.03102247 Ry Harris-Foulkes estimate = -586.05232535 Ry estimated scf accuracy < 0.04948531 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-05, avg # of iterations = 6.8 total cpu time spent up to now is 74.1 secs total energy = -586.04394072 Ry Harris-Foulkes estimate = -586.04685534 Ry estimated scf accuracy < 0.00659131 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 5.7 total cpu time spent up to now is 87.2 secs total energy = -586.04503505 Ry Harris-Foulkes estimate = -586.04700276 Ry estimated scf accuracy < 0.00614786 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-06, avg # of iterations = 2.9 total cpu time spent up to now is 96.5 secs total energy = -586.04574954 Ry Harris-Foulkes estimate = -586.04580864 Ry estimated scf accuracy < 0.00014263 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-07, avg # of iterations = 4.5 total cpu time spent up to now is 109.8 secs total energy = -586.04580833 Ry Harris-Foulkes estimate = -586.04581278 Ry estimated scf accuracy < 0.00001771 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-08, avg # of iterations = 2.1 total cpu time spent up to now is 118.3 secs total energy = -586.04580842 Ry Harris-Foulkes estimate = -586.04580988 Ry estimated scf accuracy < 0.00000487 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-09, avg # of iterations = 3.0 total cpu time spent up to now is 128.7 secs total energy = -586.04580949 Ry Harris-Foulkes estimate = -586.04580954 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.6 total cpu time spent up to now is 139.0 secs total energy = -586.04580950 Ry Harris-Foulkes estimate = -586.04580952 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-11, avg # of iterations = 3.0 total cpu time spent up to now is 149.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18947 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3721 -36.3721 -36.2787 -36.2787 -14.1309 -14.1309 -13.9573 -13.9573 -13.8825 -13.8825 -13.8814 -13.8814 -13.8776 -13.8776 -13.8761 -13.8761 -4.5319 -4.5319 -4.5285 -4.5285 -4.4428 -4.4428 -4.3783 -4.3783 -4.1722 -4.1722 -3.9339 -3.9339 -3.8050 -3.8050 -3.6722 -3.6722 -3.6523 -3.6523 -3.5335 -3.5335 -3.4455 -3.4455 -2.9014 -2.9014 -2.8326 -2.8326 -2.2218 -2.2218 -1.8497 -1.8497 -1.2691 -1.2691 -1.2057 -1.2057 -1.1844 -1.1844 -1.1609 -1.1609 -1.1030 -1.1030 -0.8351 -0.8351 -0.4897 -0.4897 -0.4850 -0.4850 -0.3185 -0.3185 -0.1330 -0.1330 -0.1260 -0.1260 -0.0202 -0.0202 0.5107 0.5107 0.5209 0.5209 0.8707 0.8707 0.8714 0.8714 1.4266 1.4266 1.6136 1.6136 1.6725 1.6725 3.2297 3.2297 3.2680 3.2680 3.3755 3.3755 5.6516 5.6516 7.6462 7.6462 8.5182 8.5182 8.7141 8.7141 8.7899 8.7899 9.0636 9.0636 9.0724 9.0724 9.3612 9.3612 9.3766 9.3766 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18893 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -14.1062 -14.1062 -13.9834 -13.9834 -13.8826 -13.8826 -13.8820 -13.8820 -13.8774 -13.8774 -13.8755 -13.8755 -4.5337 -4.5337 -4.5190 -4.5190 -4.4455 -4.4455 -4.3512 -4.3512 -4.0671 -4.0671 -3.9054 -3.9054 -3.8128 -3.8128 -3.6633 -3.6633 -3.6547 -3.6547 -3.5450 -3.5450 -3.4468 -3.4468 -2.8150 -2.8150 -2.7771 -2.7771 -2.7626 -2.7626 -1.8669 -1.8669 -1.8517 -1.8517 -1.3411 -1.3411 -0.9893 -0.9893 -0.8747 -0.8747 -0.8728 -0.8728 -0.8108 -0.8108 -0.4391 -0.4391 -0.3044 -0.3044 -0.2642 -0.2642 -0.1709 -0.1709 0.2193 0.2193 0.2233 0.2233 0.5339 0.5339 0.5454 0.5454 0.8427 0.8427 0.8442 0.8442 1.3415 1.3415 1.4284 1.4284 1.4412 1.4412 3.1315 3.1315 3.1641 3.1641 3.3123 3.3123 5.8987 5.8987 7.6051 7.6051 8.7023 8.7023 8.7795 8.7795 8.8098 8.8098 8.9221 8.9221 9.0044 9.0044 9.0064 9.0065 9.5555 9.5577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4848 ( 18888 PWs) bands (ev): -66.8357 -66.8357 -39.4815 -39.4815 -36.3720 -36.3720 -36.2787 -36.2787 -14.0487 -14.0487 -14.0425 -14.0425 -13.8828 -13.8828 -13.8824 -13.8824 -13.8772 -13.8772 -13.8750 -13.8750 -4.5351 -4.5351 -4.5079 -4.5079 -4.4498 -4.4498 -4.3310 -4.3310 -3.9586 -3.9586 -3.8198 -3.8198 -3.7451 -3.7451 -3.6550 -3.6550 -3.6473 -3.6473 -3.6459 -3.6459 -3.4473 -3.4473 -3.1382 -3.1382 -2.6736 -2.6736 -2.6638 -2.6638 -2.2121 -2.2121 -2.1821 -2.1821 -1.0860 -1.0860 -0.9903 -0.9903 -0.9838 -0.9838 -0.7712 -0.7712 -0.6112 -0.6112 -0.5744 -0.5744 -0.5492 -0.5492 0.2847 0.2847 0.3107 0.3107 0.4352 0.4352 0.4609 0.4609 0.5367 0.5367 0.5537 0.5537 0.8016 0.8016 0.8048 0.8048 0.9797 0.9797 1.0456 1.0456 1.4126 1.4126 2.9823 2.9823 3.0228 3.0228 3.3095 3.3095 6.2111 6.2111 7.5792 7.5792 8.3818 8.3818 8.8470 8.8470 8.8739 8.8739 8.9096 8.9096 8.9420 8.9420 8.9569 8.9569 9.7962 9.7981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 18896 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -14.1052 -14.1052 -13.9478 -13.9478 -13.9027 -13.9027 -13.8902 -13.8902 -13.8830 -13.8830 -13.8786 -13.8786 -4.5730 -4.5730 -4.4942 -4.4942 -4.4653 -4.4653 -4.3577 -4.3577 -4.1069 -4.1069 -3.9496 -3.9496 -3.7323 -3.7323 -3.7120 -3.7120 -3.6359 -3.6359 -3.5229 -3.5229 -3.4357 -3.4357 -2.9010 -2.9010 -2.8393 -2.8393 -2.4012 -2.4012 -1.9032 -1.9032 -1.6390 -1.6390 -1.5432 -1.5432 -1.1068 -1.1068 -0.9183 -0.9183 -0.8823 -0.8823 -0.6098 -0.6098 -0.5819 -0.5819 -0.4514 -0.4514 -0.1345 -0.1345 0.0005 0.0005 0.0814 0.0814 0.1055 0.1055 0.3919 0.3919 0.4804 0.4804 0.7110 0.7110 0.8294 0.8294 1.4767 1.4767 1.5613 1.5613 1.5954 1.5954 3.1242 3.1242 3.2117 3.2117 3.3149 3.3149 5.9230 5.9230 7.3997 7.3997 8.6124 8.6124 8.6535 8.6535 8.9542 8.9542 9.0334 9.0334 9.0894 9.0894 9.4142 9.4142 9.4869 9.4870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18898 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -14.0831 -14.0831 -13.9716 -13.9716 -13.9001 -13.9001 -13.8903 -13.8903 -13.8823 -13.8823 -13.8809 -13.8809 -4.5721 -4.5721 -4.5024 -4.5024 -4.4627 -4.4627 -4.3487 -4.3487 -4.0482 -4.0482 -3.9048 -3.9048 -3.7352 -3.7352 -3.7038 -3.7038 -3.6303 -3.6303 -3.5209 -3.5209 -3.4396 -3.4396 -2.9518 -2.9518 -2.8369 -2.8369 -2.5721 -2.5721 -2.1842 -2.1842 -1.5647 -1.5647 -1.3968 -1.3968 -1.1771 -1.1771 -0.9130 -0.9130 -0.7736 -0.7736 -0.6755 -0.6755 -0.6000 -0.6000 -0.2991 -0.2991 -0.1665 -0.1665 0.0447 0.0447 0.2178 0.2178 0.4228 0.4228 0.4461 0.4461 0.5017 0.5017 0.7312 0.7312 0.8042 0.8042 1.1266 1.1266 1.4446 1.4446 1.6192 1.6192 3.0169 3.0169 3.1839 3.1839 3.3178 3.3178 6.0615 6.0615 7.3900 7.3900 8.6031 8.6031 8.7023 8.7023 8.7792 8.7792 9.0393 9.0393 9.1559 9.1559 9.3410 9.3410 9.5033 9.5033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.4848 ( 18890 PWs) bands (ev): -66.8357 -66.8357 -39.4815 -39.4815 -36.3720 -36.3720 -36.2787 -36.2787 -14.0319 -14.0319 -14.0249 -14.0249 -13.8945 -13.8945 -13.8902 -13.8902 -13.8867 -13.8867 -13.8813 -13.8813 -4.5761 -4.5761 -4.5037 -4.5037 -4.4612 -4.4612 -4.3357 -4.3357 -4.0157 -4.0157 -3.8201 -3.8201 -3.7324 -3.7324 -3.6900 -3.6900 -3.6030 -3.6030 -3.5245 -3.5245 -3.4488 -3.4488 -3.1623 -3.1623 -2.7558 -2.7558 -2.6213 -2.6213 -2.2049 -2.2049 -2.0409 -2.0409 -1.1658 -1.1658 -0.9391 -0.9391 -0.9203 -0.9203 -0.7451 -0.7451 -0.6977 -0.6977 -0.5952 -0.5952 -0.4426 -0.4426 0.0287 0.0287 0.1403 0.1403 0.4454 0.4454 0.5110 0.5110 0.5523 0.5523 0.5734 0.5734 0.7059 0.7059 0.7530 0.7530 0.9969 0.9969 1.1671 1.1671 1.5597 1.5597 2.9844 2.9844 3.0525 3.0525 3.3363 3.3363 6.2192 6.2192 7.4225 7.4225 8.5196 8.5196 8.6374 8.6374 8.6849 8.6849 8.9788 8.9788 9.0559 9.0559 9.3976 9.3976 9.6136 9.6136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 18928 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3721 -36.3721 -36.2787 -36.2787 -14.0395 -14.0395 -13.9627 -13.9627 -13.9216 -13.9216 -13.8997 -13.8997 -13.8960 -13.8960 -13.8908 -13.8908 -4.5954 -4.5954 -4.5281 -4.5281 -4.4184 -4.4184 -4.3487 -4.3487 -4.0405 -4.0405 -3.9030 -3.9030 -3.7444 -3.7444 -3.6922 -3.6922 -3.5878 -3.5878 -3.5129 -3.5129 -3.4050 -3.4050 -2.8867 -2.8867 -2.8189 -2.8189 -2.7222 -2.7222 -2.0281 -2.0281 -1.8838 -1.8838 -1.7010 -1.7010 -1.0723 -1.0723 -0.9613 -0.9613 -0.8937 -0.8937 -0.4312 -0.4312 -0.3672 -0.3672 -0.2938 -0.2938 0.0068 0.0068 0.2826 0.2826 0.2977 0.2977 0.3123 0.3123 0.4284 0.4284 0.5261 0.5261 0.6171 0.6171 0.6420 0.6420 1.1453 1.1453 1.3832 1.3832 1.7131 1.7131 2.8594 2.8594 3.1335 3.1335 3.2582 3.2582 6.4866 6.4866 6.9801 6.9801 8.4644 8.4644 8.9115 8.9115 9.1044 9.1044 9.1225 9.1225 9.2517 9.2517 9.4361 9.4361 9.4764 9.4764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18918 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -14.0249 -14.0249 -13.9535 -13.9535 -13.9407 -13.9407 -13.9022 -13.9022 -13.9001 -13.9001 -13.8893 -13.8893 -4.6231 -4.6231 -4.5490 -4.5490 -4.4024 -4.4024 -4.3504 -4.3504 -4.0049 -4.0049 -3.9006 -3.9006 -3.7504 -3.7504 -3.6804 -3.6804 -3.5647 -3.5647 -3.5064 -3.5064 -3.3960 -3.3960 -3.0705 -3.0705 -2.8771 -2.8771 -2.4649 -2.4649 -2.3076 -2.3076 -1.6770 -1.6770 -1.3763 -1.3763 -1.2535 -1.2535 -0.9796 -0.9796 -0.8139 -0.8139 -0.6119 -0.6119 -0.4085 -0.4085 -0.3470 -0.3470 0.0521 0.0521 0.1104 0.1104 0.2929 0.2929 0.4430 0.4430 0.4763 0.4763 0.5796 0.5796 0.6509 0.6509 0.7224 0.7224 0.9521 0.9521 1.3987 1.3987 1.7162 1.7162 2.8970 2.8970 3.1305 3.1305 3.3076 3.3076 6.4028 6.4028 6.9875 6.9875 8.6667 8.6667 8.7605 8.7605 8.8607 8.8607 9.0203 9.0203 9.1680 9.1680 9.4811 9.4811 9.5194 9.5195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4848 ( 18930 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3721 -36.3721 -36.2787 -36.2787 -13.9918 -13.9918 -13.9815 -13.9815 -13.9311 -13.9311 -13.9185 -13.9185 -13.9002 -13.9002 -13.8878 -13.8878 -4.6673 -4.6673 -4.5408 -4.5408 -4.3955 -4.3955 -4.3432 -4.3432 -4.0049 -4.0049 -3.8677 -3.8677 -3.7651 -3.7651 -3.6596 -3.6596 -3.5615 -3.5615 -3.4824 -3.4824 -3.3993 -3.3993 -3.1743 -3.1743 -2.8373 -2.8373 -2.6356 -2.6356 -2.0360 -2.0360 -1.7205 -1.7205 -1.3736 -1.3736 -1.1294 -1.1294 -0.9282 -0.9282 -0.7836 -0.7836 -0.7356 -0.7356 -0.4897 -0.4897 -0.3382 -0.3382 -0.1556 -0.1556 0.2140 0.2140 0.3797 0.3797 0.4365 0.4365 0.4599 0.4599 0.5189 0.5189 0.6822 0.6822 0.7293 0.7293 0.9593 0.9593 1.3532 1.3532 1.7443 1.7443 2.9373 2.9373 3.1088 3.1088 3.3591 3.3591 6.2635 6.2635 7.1297 7.1297 8.4711 8.4711 8.6014 8.6014 8.9151 8.9151 9.0287 9.0287 9.3297 9.3297 9.4130 9.4130 9.5148 9.5148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18913 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -14.0596 -14.0596 -13.9354 -13.9354 -13.9226 -13.9226 -13.9192 -13.9192 -13.8874 -13.8874 -13.8855 -13.8855 -4.5921 -4.5921 -4.5127 -4.5127 -4.4396 -4.4396 -4.3510 -4.3510 -4.0349 -4.0349 -3.9259 -3.9259 -3.7692 -3.7692 -3.6514 -3.6514 -3.6141 -3.6141 -3.5149 -3.5149 -3.4133 -3.4133 -2.9009 -2.9009 -2.8250 -2.8250 -2.6284 -2.6284 -2.1190 -2.1190 -1.8362 -1.8362 -1.4334 -1.4334 -1.2520 -1.2520 -0.9694 -0.9694 -0.8826 -0.8826 -0.5778 -0.5778 -0.3075 -0.3075 -0.1638 -0.1638 -0.1230 -0.1230 0.1991 0.1991 0.2676 0.2676 0.3235 0.3235 0.3831 0.3831 0.4735 0.4735 0.5638 0.5638 0.7630 0.7630 1.2922 1.2922 1.3808 1.3808 1.6692 1.6692 2.9501 2.9501 3.1144 3.1144 3.2631 3.2631 6.3341 6.3341 7.1110 7.1110 8.5778 8.5778 8.8125 8.8125 9.0339 9.0339 9.1385 9.1385 9.2209 9.2209 9.2866 9.2867 9.4674 9.4674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18916 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3721 -36.3721 -36.2787 -36.2787 -14.0426 -14.0426 -13.9538 -13.9538 -13.9222 -13.9222 -13.9150 -13.9150 -13.8888 -13.8888 -13.8876 -13.8876 -4.6637 -4.6637 -4.5085 -4.5085 -4.4353 -4.4353 -4.3410 -4.3410 -3.9685 -3.9685 -3.9025 -3.9025 -3.7912 -3.7912 -3.6462 -3.6462 -3.5757 -3.5757 -3.4868 -3.4868 -3.3958 -3.3958 -3.0355 -3.0355 -2.7228 -2.7228 -2.6043 -2.6043 -2.5277 -2.5277 -1.7101 -1.7101 -1.2148 -1.2148 -1.1145 -1.1145 -0.8451 -0.8451 -0.7948 -0.7948 -0.5745 -0.5745 -0.5552 -0.5552 -0.2938 -0.2938 -0.1225 -0.1225 0.0537 0.0537 0.3207 0.3207 0.4326 0.4326 0.5066 0.5066 0.6011 0.6011 0.6570 0.6570 0.6872 0.6872 0.9288 0.9288 1.3559 1.3559 1.6983 1.6983 2.9778 2.9778 3.0385 3.0385 3.3075 3.3075 6.4233 6.4233 7.3439 7.3439 8.5205 8.5205 8.6803 8.6803 8.8376 8.8376 9.1616 9.1616 9.3344 9.3344 9.3695 9.3695 9.4545 9.4545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.4848 ( 18934 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3721 -36.3721 -36.2787 -36.2787 -14.0029 -14.0029 -13.9944 -13.9944 -13.9132 -13.9132 -13.9076 -13.9076 -13.8994 -13.8994 -13.8932 -13.8932 -4.6649 -4.6649 -4.4972 -4.4972 -4.4439 -4.4439 -4.3265 -4.3265 -4.0103 -4.0103 -3.8387 -3.8387 -3.7885 -3.7885 -3.6560 -3.6560 -3.5725 -3.5725 -3.4820 -3.4820 -3.3947 -3.3947 -3.1776 -3.1776 -2.9189 -2.9189 -2.4247 -2.4247 -2.2654 -2.2654 -1.7258 -1.7258 -1.2329 -1.2329 -1.1985 -1.1985 -0.9548 -0.9548 -0.7484 -0.7484 -0.6537 -0.6537 -0.5215 -0.5215 -0.3746 -0.3746 -0.2348 -0.2348 0.2999 0.2999 0.3772 0.3772 0.4500 0.4500 0.4952 0.4952 0.5764 0.5764 0.6319 0.6319 0.7354 0.7354 1.0552 1.0552 1.2123 1.2123 1.7092 1.7092 2.9817 2.9817 3.0754 3.0754 3.3556 3.3556 6.2790 6.2790 7.1101 7.1101 8.5415 8.5415 8.6810 8.6810 8.8152 8.8152 8.9349 8.9349 9.3515 9.3515 9.4635 9.4635 9.5272 9.5272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.0000 ( 18929 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3721 -36.3721 -36.2787 -36.2787 -13.9898 -13.9898 -13.9887 -13.9887 -13.9342 -13.9342 -13.9042 -13.9042 -13.9033 -13.9033 -13.8909 -13.8909 -4.6021 -4.6021 -4.5154 -4.5154 -4.4211 -4.4211 -4.3608 -4.3608 -3.9903 -3.9903 -3.8952 -3.8952 -3.7977 -3.7977 -3.6579 -3.6579 -3.5427 -3.5427 -3.5247 -3.5247 -3.3795 -3.3795 -2.9130 -2.9130 -2.8515 -2.8515 -2.6892 -2.6892 -2.3559 -2.3559 -1.7940 -1.7940 -1.4895 -1.4895 -1.1256 -1.1256 -1.0386 -1.0386 -0.9750 -0.9750 -0.7080 -0.7080 -0.1996 -0.1996 -0.0159 -0.0159 0.1380 0.1380 0.2811 0.2811 0.3405 0.3405 0.4007 0.4007 0.4484 0.4484 0.4591 0.4591 0.5655 0.5655 0.9042 0.9042 0.9637 0.9637 1.2445 1.2445 1.6870 1.6870 2.8433 2.8433 3.0223 3.0223 3.2365 3.2365 6.7637 6.7637 6.8150 6.8150 8.5993 8.5993 8.9328 8.9328 9.0234 9.0234 9.0671 9.0671 9.1892 9.1892 9.3108 9.3108 9.3702 9.3702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18912 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -13.9824 -13.9824 -13.9798 -13.9798 -13.9362 -13.9362 -13.9120 -13.9120 -13.9086 -13.9086 -13.8920 -13.8920 -4.7100 -4.7100 -4.5123 -4.5123 -4.4153 -4.4153 -4.3382 -4.3382 -3.9297 -3.9297 -3.8855 -3.8855 -3.8181 -3.8181 -3.6596 -3.6596 -3.5416 -3.5416 -3.4775 -3.4775 -3.2973 -3.2973 -3.0507 -3.0507 -2.8332 -2.8332 -2.6356 -2.6356 -2.4936 -2.4936 -1.9347 -1.9347 -1.1904 -1.1904 -0.8987 -0.8987 -0.8673 -0.8673 -0.8305 -0.8305 -0.5527 -0.5527 -0.4794 -0.4794 -0.2866 -0.2866 -0.1535 -0.1535 0.2448 0.2448 0.3562 0.3562 0.3767 0.3767 0.4060 0.4060 0.5201 0.5201 0.6782 0.6782 0.7620 0.7620 0.9635 0.9635 1.2666 1.2666 1.6575 1.6575 2.8939 2.8939 3.0058 3.0058 3.2952 3.2952 6.7770 6.7770 7.1242 7.1242 8.6496 8.6496 8.7147 8.7147 8.7391 8.7391 9.2659 9.2659 9.3445 9.3445 9.4770 9.4770 9.5006 9.5007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.4848 ( 18906 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -13.9704 -13.9704 -13.9567 -13.9567 -13.9456 -13.9456 -13.9271 -13.9271 -13.9120 -13.9120 -13.8994 -13.8994 -4.7196 -4.7196 -4.5070 -4.5070 -4.4073 -4.4073 -4.3280 -4.3280 -3.9687 -3.9687 -3.8922 -3.8922 -3.7898 -3.7898 -3.6493 -3.6493 -3.5519 -3.5519 -3.4903 -3.4903 -3.3553 -3.3553 -3.1691 -3.1691 -3.0146 -3.0146 -2.3837 -2.3837 -2.1136 -2.1136 -1.5412 -1.5412 -1.3910 -1.3910 -1.1944 -1.1944 -1.0078 -1.0078 -0.9325 -0.9325 -0.8104 -0.8104 -0.4817 -0.4817 -0.2612 -0.2612 -0.1499 -0.1499 0.2892 0.2892 0.4118 0.4118 0.4202 0.4202 0.4391 0.4391 0.5630 0.5630 0.6658 0.6658 0.7529 0.7529 0.9947 0.9947 1.2513 1.2513 1.7718 1.7718 2.9737 2.9737 3.0870 3.0870 3.3579 3.3579 6.3942 6.3942 6.8315 6.8315 8.5382 8.5382 8.6933 8.6933 8.8816 8.8816 9.1788 9.1788 9.2913 9.2914 9.3754 9.3754 9.5520 9.5520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18898 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -14.0829 -14.0829 -13.9724 -13.9724 -13.8986 -13.8986 -13.8902 -13.8902 -13.8834 -13.8834 -13.8808 -13.8808 -4.5769 -4.5769 -4.5031 -4.5031 -4.4616 -4.4616 -4.3416 -4.3416 -4.0501 -4.0501 -3.9021 -3.9021 -3.7359 -3.7359 -3.6972 -3.6972 -3.6390 -3.6390 -3.5218 -3.5218 -3.4385 -3.4385 -2.9844 -2.9844 -2.7964 -2.7964 -2.5972 -2.5972 -2.1308 -2.1308 -1.6231 -1.6231 -1.4003 -1.4003 -1.1675 -1.1675 -0.8997 -0.8997 -0.8100 -0.8100 -0.6582 -0.6582 -0.5807 -0.5807 -0.2982 -0.2982 -0.1352 -0.1352 0.0267 0.0267 0.2057 0.2057 0.4158 0.4158 0.4526 0.4526 0.5091 0.5091 0.7377 0.7377 0.7903 0.7903 1.1314 1.1314 1.4242 1.4242 1.6339 1.6339 3.0143 3.0143 3.1876 3.1876 3.3180 3.3180 6.0569 6.0569 7.4156 7.4156 8.5218 8.5218 8.6644 8.6644 8.8514 8.8514 9.0375 9.0375 9.1665 9.1665 9.2970 9.2970 9.5010 9.5010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18918 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -14.0231 -14.0231 -13.9644 -13.9644 -13.9270 -13.9270 -13.9075 -13.9075 -13.8997 -13.8997 -13.8887 -13.8887 -4.6278 -4.6278 -4.5498 -4.5498 -4.4024 -4.4024 -4.3420 -4.3420 -4.0070 -4.0070 -3.8953 -3.8953 -3.7505 -3.7505 -3.6760 -3.6760 -3.5736 -3.5736 -3.5047 -3.5047 -3.3963 -3.3963 -3.1014 -3.1014 -2.8591 -2.8591 -2.4604 -2.4604 -2.2766 -2.2766 -1.6766 -1.6766 -1.4194 -1.4194 -1.2830 -1.2830 -0.9495 -0.9495 -0.8249 -0.8249 -0.6061 -0.6061 -0.3750 -0.3750 -0.3371 -0.3371 0.0205 0.0205 0.1341 0.1341 0.3089 0.3089 0.4257 0.4257 0.4736 0.4736 0.5905 0.5905 0.6144 0.6144 0.7301 0.7301 0.9742 0.9742 1.3716 1.3716 1.7278 1.7278 2.8912 2.8912 3.1380 3.1380 3.3081 3.3081 6.3840 6.3840 7.0265 7.0265 8.6333 8.6333 8.7121 8.7121 8.8068 8.8068 9.0474 9.0474 9.2223 9.2223 9.4721 9.4721 9.5125 9.5125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18916 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3721 -36.3721 -36.2787 -36.2787 -14.0414 -14.0414 -13.9546 -13.9546 -13.9171 -13.9171 -13.9117 -13.9117 -13.8944 -13.8944 -13.8910 -13.8910 -4.5919 -4.5919 -4.5010 -4.5010 -4.4604 -4.4604 -4.3275 -4.3275 -4.0559 -4.0559 -3.8849 -3.8849 -3.7459 -3.7459 -3.6817 -3.6817 -3.6124 -3.6124 -3.5166 -3.5166 -3.4126 -3.4126 -3.0623 -3.0623 -2.9626 -2.9626 -2.3617 -2.3617 -1.8969 -1.8969 -1.7927 -1.7927 -1.4510 -1.4510 -1.4081 -1.4081 -1.1368 -1.1368 -0.8539 -0.8539 -0.7049 -0.7049 -0.3653 -0.3653 -0.2126 -0.2126 -0.0724 -0.0724 0.2547 0.2547 0.3250 0.3250 0.4017 0.4017 0.4411 0.4411 0.5650 0.5650 0.6942 0.6942 0.7217 0.7217 1.0731 1.0731 1.3779 1.3779 1.7158 1.7158 2.9227 2.9227 3.1894 3.1894 3.3158 3.3158 6.2001 6.2001 6.9072 6.9072 8.6127 8.6127 8.6563 8.6563 8.8755 8.8755 8.9482 8.9482 9.3026 9.3026 9.4761 9.4761 9.5277 9.5277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2424 ( 18912 PWs) bands (ev): -66.8357 -66.8357 -39.4816 -39.4816 -36.3720 -36.3720 -36.2787 -36.2787 -13.9804 -13.9804 -13.9758 -13.9758 -13.9321 -13.9321 -13.9159 -13.9159 -13.9098 -13.9098 -13.8974 -13.8974 -4.6110 -4.6110 -4.5168 -4.5168 -4.4155 -4.4155 -4.3428 -4.3428 -4.0119 -4.0119 -3.9162 -3.9162 -3.7660 -3.7660 -3.6512 -3.6512 -3.5821 -3.5821 -3.5252 -3.5252 -3.3940 -3.3940 -3.1344 -3.1344 -3.0043 -3.0043 -2.1901 -2.1901 -1.9280 -1.9280 -1.7530 -1.7530 -1.5565 -1.5565 -1.4203 -1.4203 -1.0889 -1.0889 -1.0235 -1.0235 -0.9283 -0.9283 -0.4336 -0.4336 0.0003 0.0003 0.2085 0.2085 0.2683 0.2683 0.3927 0.3927 0.4110 0.4110 0.4312 0.4312 0.5765 0.5765 0.6412 0.6412 0.7976 0.7976 1.0380 1.0380 1.2290 1.2290 1.7842 1.7842 2.9345 2.9345 3.1128 3.1128 3.2999 3.2999 6.3691 6.3691 6.5813 6.5813 8.6493 8.6493 8.7618 8.7618 8.8298 8.8298 8.9127 8.9127 9.2181 9.2181 9.4674 9.4675 9.5685 9.5685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.0323 ev ! total energy = -586.04580951 Ry Harris-Foulkes estimate = -586.04580951 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -326.69175648 Ry hartree contribution = 207.15291201 Ry xc contribution = -127.72806794 Ry ewald contribution = -338.77889710 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Cd2RuxCNx6.save init_run : 4.53s CPU 4.75s WALL ( 1 calls) electrons : 136.01s CPU 138.97s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 3.89s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 117.54s CPU 118.96s WALL ( 12 calls) sum_band : 16.60s CPU 17.38s WALL ( 12 calls) v_of_rho : 0.25s CPU 0.24s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.23s CPU 0.22s WALL ( 13 calls) newd : 1.43s CPU 2.18s WALL ( 13 calls) mix_rho : 0.16s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.35s WALL ( 475 calls) cegterg : 114.16s CPU 115.39s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 228 calls) addusdens : 0.98s CPU 1.57s WALL ( 12 calls) Called by *egterg: h_psi : 71.64s CPU 72.91s WALL ( 1085 calls) s_psi : 4.44s CPU 4.33s WALL ( 1085 calls) g_psi : 0.12s CPU 0.15s WALL ( 838 calls) cdiaghg : 25.22s CPU 25.22s WALL ( 1066 calls) cegterg:over : 5.90s CPU 5.94s WALL ( 838 calls) cegterg:upda : 4.71s CPU 4.74s WALL ( 838 calls) cegterg:last : 1.64s CPU 1.62s WALL ( 228 calls) cdiaghg:chol : 1.22s CPU 1.17s WALL ( 1066 calls) cdiaghg:inve : 0.80s CPU 0.84s WALL ( 1066 calls) cdiaghg:para : 1.72s CPU 1.71s WALL ( 2132 calls) Called by h_psi: h_psi:vloc : 60.62s CPU 61.78s WALL ( 1085 calls) h_psi:vnl : 10.76s CPU 10.91s WALL ( 1085 calls) add_vuspsi : 5.14s CPU 5.23s WALL ( 1085 calls) General routines calbec : 7.62s CPU 7.68s WALL ( 1313 calls) fft : 0.61s CPU 0.60s WALL ( 387 calls) ffts : 0.02s CPU 0.04s WALL ( 100 calls) fftw : 66.41s CPU 67.74s WALL ( 336708 calls) interpolate : 0.20s CPU 0.20s WALL ( 100 calls) Parallel routines fft_scatter : 38.97s CPU 40.30s WALL ( 337195 calls) PWSCF : 2m29.01s CPU 2m39.29s WALL This run was terminated on: 4:30:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=