Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:36 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 88 30 8 5926 1186 174 Max 89 31 9 5935 1209 183 Sum 6391 2209 595 426971 86303 12661 bravais-lattice index = 14 lattice parameter (alat) = 12.0483 a.u. unit-cell volume = 1565.1748 (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 = 55.0000 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)= 12.048326 celldm(2)= 1.000000 celldm(3)= 1.033361 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 1.033361 ) 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 0.967716 ) 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 Os read from file: /users/gautes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 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) Os 16.00 190.23000 Os( 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 0.2419290), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.4838580), wk = 0.0100000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0600000 k( 5) = ( 0.0000000 0.2309401 0.2419290), wk = 0.0600000 k( 6) = ( 0.0000000 0.2309401 -0.4838580), wk = 0.0600000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0600000 k( 8) = ( 0.0000000 0.4618802 0.2419290), wk = 0.0600000 k( 9) = ( 0.0000000 0.4618802 -0.4838580), wk = 0.0600000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0600000 k( 11) = ( 0.2000000 0.3464102 0.2419290), wk = 0.0600000 k( 12) = ( 0.2000000 0.3464102 -0.4838580), wk = 0.0600000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0600000 k( 14) = ( 0.2000000 0.5773503 0.2419290), wk = 0.0600000 k( 15) = ( 0.2000000 0.5773503 -0.4838580), wk = 0.0600000 k( 16) = ( 0.0000000 -0.2309401 0.2419290), wk = 0.0600000 k( 17) = ( 0.0000000 -0.4618802 0.2419290), wk = 0.0600000 k( 18) = ( -0.2000000 -0.3464102 0.2419290), wk = 0.0600000 k( 19) = ( -0.2000000 -0.5773503 0.2419290), 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: 426971 G-vectors FFT dimensions: ( 100, 100, 108) Smooth grid: 86303 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 320, 112) NL pseudopotentials 0.66 Mb ( 160, 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 ( 2787) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.19 Mb ( 320, 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 93.99173, renormalised to 94.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 82.4 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 22.1 secs total energy = -596.52932884 Ry Harris-Foulkes estimate = -598.49100298 Ry estimated scf accuracy < 2.81043773 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-03, avg # of iterations = 3.3 total cpu time spent up to now is 32.1 secs total energy = -596.67180603 Ry Harris-Foulkes estimate = -598.08829155 Ry estimated scf accuracy < 2.72511632 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-03, avg # of iterations = 3.5 total cpu time spent up to now is 41.6 secs total energy = -597.17236003 Ry Harris-Foulkes estimate = -597.78180988 Ry estimated scf accuracy < 1.85459548 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 49.8 secs total energy = -597.46699747 Ry Harris-Foulkes estimate = -597.49455567 Ry estimated scf accuracy < 0.06018878 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-05, avg # of iterations = 5.2 total cpu time spent up to now is 62.3 secs total energy = -597.49016704 Ry Harris-Foulkes estimate = -597.49375971 Ry estimated scf accuracy < 0.01003384 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 3.1 total cpu time spent up to now is 70.9 secs total energy = -597.49149409 Ry Harris-Foulkes estimate = -597.49250205 Ry estimated scf accuracy < 0.00235794 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 3.1 total cpu time spent up to now is 79.5 secs total energy = -597.49196262 Ry Harris-Foulkes estimate = -597.49196407 Ry estimated scf accuracy < 0.00001846 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.9 total cpu time spent up to now is 91.1 secs total energy = -597.49197327 Ry Harris-Foulkes estimate = -597.49197436 Ry estimated scf accuracy < 0.00000295 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 2.9 total cpu time spent up to now is 99.9 secs total energy = -597.49197383 Ry Harris-Foulkes estimate = -597.49197383 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-11, avg # of iterations = 3.1 total cpu time spent up to now is 109.9 secs total energy = -597.49197386 Ry Harris-Foulkes estimate = -597.49197386 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-11, avg # of iterations = 2.0 total cpu time spent up to now is 117.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10835 PWs) bands (ev): -80.7052 -80.7052 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.7454 -13.7454 -13.5331 -13.5331 -13.4600 -13.4600 -13.4593 -13.4593 -13.4491 -13.4491 -13.4430 -13.4430 -4.8023 -4.8023 -4.3951 -4.3951 -4.3939 -4.3939 -4.2986 -4.2986 -4.2086 -4.2086 -3.8812 -3.8812 -3.7509 -3.7509 -3.6021 -3.6021 -3.5816 -3.5816 -3.4989 -3.4989 -3.4302 -3.4302 -3.3331 -3.3331 -3.2509 -3.2509 -2.1163 -2.1163 -1.8046 -1.8046 -1.4694 -1.4694 -1.2629 -1.2629 -1.0277 -1.0277 -0.9397 -0.9397 -0.7640 -0.7640 -0.7286 -0.7286 -0.4123 -0.4123 -0.3987 -0.3987 0.0257 0.0257 0.0491 0.0491 0.3763 0.3763 0.3922 0.3922 0.8343 0.8343 0.8770 0.8770 1.1560 1.1560 1.1650 1.1650 1.5339 1.5339 1.7785 1.7785 1.8892 1.8892 3.3060 3.3060 3.5607 3.5607 3.8396 3.8396 5.6780 5.6780 7.0813 7.0813 8.7721 8.7721 8.7870 8.7870 8.8283 8.8283 9.1475 9.1475 9.1610 9.1610 9.2186 9.2186 9.7040 9.7041 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 0.2419 ( 10799 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.7224 -13.7224 -13.5578 -13.5578 -13.4600 -13.4600 -13.4595 -13.4595 -13.4491 -13.4491 -13.4427 -13.4427 -4.7491 -4.7491 -4.4048 -4.4048 -4.3814 -4.3814 -4.3093 -4.3093 -4.1995 -4.1995 -3.8403 -3.8403 -3.7882 -3.7882 -3.5979 -3.5979 -3.5715 -3.5715 -3.4944 -3.4944 -3.4328 -3.4328 -3.2540 -3.2540 -3.2126 -3.2126 -2.4846 -2.4846 -1.9710 -1.9710 -1.7423 -1.7423 -1.2122 -1.2122 -0.9052 -0.9052 -0.8658 -0.8658 -0.7333 -0.7333 -0.6514 -0.6514 -0.2179 -0.2179 -0.1009 -0.1009 -0.0572 -0.0572 -0.0519 -0.0519 0.5727 0.5727 0.6023 0.6023 0.8389 0.8389 0.8916 0.8916 1.1541 1.1541 1.1639 1.1639 1.4396 1.4396 1.6881 1.6881 1.7079 1.7079 3.3433 3.3433 3.4250 3.4250 3.7355 3.7355 5.8988 5.8988 6.9025 6.9025 8.6143 8.6143 8.6631 8.6631 8.7870 8.7870 8.9273 8.9273 9.1937 9.1937 9.2432 9.2432 9.8828 9.8830 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 0.0000-0.4839 ( 10794 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6889 -13.6889 -13.5932 -13.5932 -13.4600 -13.4600 -13.4598 -13.4598 -13.4491 -13.4491 -13.4424 -13.4424 -4.6908 -4.6908 -4.4129 -4.4129 -4.3623 -4.3623 -4.3268 -4.3268 -4.1921 -4.1921 -3.8135 -3.8135 -3.7912 -3.7912 -3.6217 -3.6217 -3.5539 -3.5539 -3.4904 -3.4904 -3.4353 -3.4353 -3.1625 -3.1625 -3.1555 -3.1555 -2.7085 -2.7085 -2.1970 -2.1970 -2.0240 -2.0240 -0.9729 -0.9729 -0.9305 -0.9305 -0.7943 -0.7943 -0.6849 -0.6849 -0.6592 -0.6592 -0.3158 -0.3158 -0.2967 -0.2967 0.3622 0.3622 0.3972 0.3972 0.5923 0.5923 0.7607 0.7607 0.8464 0.8464 0.8945 0.8945 1.1995 1.1995 1.2005 1.2005 1.2255 1.2255 1.3877 1.3877 1.6884 1.6884 3.2772 3.2772 3.3180 3.3180 3.6853 3.6853 6.1687 6.1687 6.7235 6.7235 8.3837 8.3837 8.4836 8.4836 8.5041 8.5041 9.0426 9.0426 9.5305 9.5307 9.6073 9.6074 9.6391 9.6391 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 ( 10785 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.7162 -13.7162 -13.5251 -13.5251 -13.4808 -13.4808 -13.4666 -13.4666 -13.4550 -13.4550 -13.4482 -13.4482 -4.8314 -4.8314 -4.4043 -4.4043 -4.3347 -4.3347 -4.3136 -4.3136 -4.1992 -4.1992 -3.8554 -3.8554 -3.7036 -3.7036 -3.6504 -3.6504 -3.5559 -3.5559 -3.4986 -3.4986 -3.4265 -3.4265 -3.3261 -3.3261 -3.2494 -3.2494 -2.2763 -2.2763 -1.8436 -1.8436 -1.5888 -1.5888 -1.3980 -1.3980 -1.0938 -1.0938 -0.7988 -0.7988 -0.6692 -0.6692 -0.5882 -0.5882 -0.4208 -0.4208 -0.2574 -0.2574 -0.0170 -0.0170 0.2548 0.2548 0.4725 0.4725 0.5456 0.5456 0.7016 0.7016 0.8037 0.8037 1.0673 1.0673 1.1000 1.1000 1.5330 1.5330 1.7791 1.7791 1.8240 1.8240 3.3190 3.3190 3.4362 3.4362 3.7454 3.7454 5.9292 5.9292 6.9443 6.9443 8.5624 8.5624 8.8161 8.8161 8.9177 8.9177 9.0244 9.0244 9.1565 9.1565 9.5389 9.5389 9.7061 9.7061 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 0.2419 ( 10768 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6956 -13.6956 -13.5480 -13.5480 -13.4779 -13.4779 -13.4670 -13.4670 -13.4551 -13.4551 -13.4494 -13.4494 -4.8146 -4.8146 -4.3959 -4.3959 -4.3403 -4.3403 -4.3011 -4.3011 -4.1885 -4.1885 -3.8411 -3.8411 -3.7253 -3.7253 -3.6269 -3.6269 -3.5655 -3.5655 -3.4982 -3.4982 -3.4310 -3.4310 -3.3156 -3.3156 -3.2067 -3.2067 -2.4475 -2.4475 -2.0747 -2.0747 -1.5869 -1.5869 -1.3133 -1.3133 -1.0891 -1.0891 -0.7932 -0.7932 -0.6840 -0.6840 -0.4652 -0.4652 -0.3867 -0.3867 -0.1770 -0.1770 0.0625 0.0625 0.2991 0.2991 0.4621 0.4621 0.6364 0.6364 0.7832 0.7832 0.8372 0.8372 1.0668 1.0668 1.1156 1.1156 1.3755 1.3755 1.6440 1.6440 1.8306 1.8306 3.3103 3.3103 3.3828 3.3828 3.6957 3.6957 6.0442 6.0442 6.8470 6.8470 8.5277 8.5277 8.6062 8.6062 8.8891 8.8891 9.0997 9.0997 9.2556 9.2556 9.4310 9.4310 9.6941 9.6942 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 0.2309-0.4839 ( 10762 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6661 -13.6661 -13.5788 -13.5788 -13.4769 -13.4769 -13.4672 -13.4672 -13.4549 -13.4549 -13.4504 -13.4504 -4.7955 -4.7955 -4.3870 -4.3870 -4.3336 -4.3336 -4.3034 -4.3034 -4.1782 -4.1782 -3.8385 -3.8385 -3.7087 -3.7087 -3.6377 -3.6377 -3.5645 -3.5645 -3.4989 -3.4989 -3.4365 -3.4365 -3.2836 -3.2836 -3.2020 -3.2020 -2.5239 -2.5239 -2.1578 -2.1578 -1.9350 -1.9350 -1.1028 -1.1028 -0.8721 -0.8721 -0.7994 -0.7994 -0.6962 -0.6962 -0.6770 -0.6770 -0.2274 -0.2274 -0.1596 -0.1596 0.1941 0.1941 0.3140 0.3140 0.5871 0.5871 0.7275 0.7275 0.8157 0.8157 0.8535 0.8535 1.1019 1.1019 1.1334 1.1334 1.2528 1.2528 1.4757 1.4757 1.7793 1.7793 3.2490 3.2490 3.3330 3.3330 3.6933 3.6933 6.1448 6.1448 6.7847 6.7847 8.4835 8.4835 8.5649 8.5649 8.7308 8.7308 8.9501 8.9501 9.3115 9.3115 9.4492 9.4492 9.7778 9.7779 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 ( 10764 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6413 -13.6413 -13.5527 -13.5527 -13.4984 -13.4984 -13.4764 -13.4764 -13.4659 -13.4659 -13.4604 -13.4604 -4.8666 -4.8666 -4.3780 -4.3780 -4.3465 -4.3465 -4.2557 -4.2557 -4.2092 -4.2092 -3.7890 -3.7890 -3.7160 -3.7160 -3.6325 -3.6325 -3.5807 -3.5807 -3.4778 -3.4778 -3.4393 -3.4393 -3.2969 -3.2969 -3.2233 -3.2233 -2.4579 -2.4579 -1.9397 -1.9397 -1.6766 -1.6766 -1.6239 -1.6239 -0.9944 -0.9944 -0.9128 -0.9128 -0.8035 -0.8035 -0.2941 -0.2941 -0.2214 -0.2214 -0.0965 -0.0965 0.3254 0.3254 0.3652 0.3652 0.5407 0.5407 0.5859 0.5859 0.7419 0.7419 0.8551 0.8551 0.9234 0.9234 0.9609 0.9609 1.3525 1.3525 1.6260 1.6260 1.8832 1.8832 3.1295 3.1295 3.3508 3.3508 3.6451 3.6451 6.3572 6.3572 6.7072 6.7072 8.3419 8.3419 8.8126 8.8126 9.0663 9.0663 9.1964 9.1964 9.2511 9.2511 9.4227 9.4227 9.6921 9.6921 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 0.2419 ( 10781 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6269 -13.6269 -13.5536 -13.5536 -13.5052 -13.5052 -13.4815 -13.4815 -13.4691 -13.4691 -13.4594 -13.4594 -4.8954 -4.8954 -4.3864 -4.3864 -4.3084 -4.3084 -4.2542 -4.2542 -4.1847 -4.1847 -3.8085 -3.8085 -3.6946 -3.6946 -3.6485 -3.6485 -3.5682 -3.5682 -3.4905 -3.4905 -3.4506 -3.4506 -3.3437 -3.3437 -3.2440 -3.2440 -2.3199 -2.3199 -2.1710 -2.1710 -1.5969 -1.5969 -1.3358 -1.3358 -1.1665 -1.1665 -0.8770 -0.8770 -0.6877 -0.6877 -0.4834 -0.4834 -0.2024 -0.2024 -0.0589 -0.0589 0.2843 0.2843 0.3309 0.3309 0.4729 0.4729 0.6331 0.6331 0.7836 0.7836 0.8160 0.8160 0.9512 0.9512 1.0513 1.0513 1.2638 1.2638 1.5907 1.5907 1.9039 1.9039 3.1706 3.1706 3.3420 3.3420 3.6471 3.6471 6.3075 6.3075 6.6845 6.6845 8.6429 8.6429 8.7490 8.7490 8.8707 8.8707 9.1215 9.1215 9.3051 9.3051 9.5463 9.5463 9.6523 9.6523 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 0.4619-0.4839 ( 10806 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6099 -13.6099 -13.5489 -13.5489 -13.5234 -13.5234 -13.4848 -13.4848 -13.4696 -13.4696 -13.4594 -13.4594 -4.9203 -4.9203 -4.3668 -4.3668 -4.2904 -4.2904 -4.2558 -4.2558 -4.1778 -4.1778 -3.7892 -3.7892 -3.7151 -3.7151 -3.6572 -3.6572 -3.5749 -3.5749 -3.5025 -3.5025 -3.4545 -3.4545 -3.3719 -3.3719 -3.2530 -3.2530 -2.3957 -2.3957 -1.9689 -1.9689 -1.6761 -1.6761 -1.3034 -1.3034 -1.1865 -1.1865 -0.6897 -0.6897 -0.5787 -0.5787 -0.5229 -0.5229 -0.3732 -0.3732 -0.0928 -0.0928 0.0681 0.0681 0.2935 0.2935 0.5945 0.5945 0.7010 0.7010 0.8020 0.8020 0.8761 0.8761 0.9924 0.9924 1.0159 1.0159 1.1725 1.1725 1.5926 1.5926 1.9035 1.9035 3.1461 3.1461 3.3431 3.3431 3.6973 3.6973 6.1232 6.1232 6.8746 6.8746 8.5657 8.5657 8.7575 8.7575 8.8761 8.8761 9.1618 9.1618 9.3542 9.3542 9.5621 9.5621 9.6724 9.6724 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 ( 10804 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6642 -13.6642 -13.5207 -13.5207 -13.5050 -13.5050 -13.4914 -13.4914 -13.4588 -13.4588 -13.4546 -13.4546 -4.8588 -4.8588 -4.3893 -4.3893 -4.3319 -4.3319 -4.2866 -4.2866 -4.1928 -4.1928 -3.8112 -3.8112 -3.7202 -3.7202 -3.6254 -3.6254 -3.5660 -3.5660 -3.4918 -3.4918 -3.4302 -3.4302 -3.2983 -3.2983 -3.2391 -3.2391 -2.4022 -2.4022 -1.9962 -1.9962 -1.7294 -1.7294 -1.3257 -1.3257 -1.1391 -1.1391 -0.8978 -0.8978 -0.7305 -0.7305 -0.5890 -0.5890 -0.1738 -0.1738 0.0193 0.0193 0.1775 0.1775 0.3718 0.3718 0.5337 0.5337 0.6476 0.6476 0.7064 0.7064 0.7793 0.7793 0.9569 0.9569 1.0169 1.0169 1.4330 1.4330 1.6205 1.6205 1.8520 1.8520 3.2164 3.2164 3.3450 3.3450 3.6361 3.6361 6.2777 6.2777 6.7471 6.7471 8.4806 8.4806 8.8092 8.8092 8.9694 8.9694 9.1064 9.1064 9.1772 9.1772 9.4605 9.4605 9.6329 9.6329 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 0.2419 ( 10775 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6480 -13.6480 -13.5329 -13.5329 -13.5012 -13.5012 -13.4914 -13.4914 -13.4660 -13.4660 -13.4558 -13.4558 -4.8482 -4.8482 -4.3879 -4.3879 -4.3417 -4.3417 -4.2558 -4.2558 -4.2091 -4.2091 -3.8145 -3.8145 -3.7255 -3.7255 -3.6366 -3.6366 -3.5739 -3.5739 -3.4931 -3.4931 -3.4329 -3.4329 -3.3305 -3.3305 -3.2814 -3.2814 -2.2538 -2.2538 -1.9002 -1.9002 -1.6591 -1.6591 -1.3618 -1.3618 -1.2827 -1.2827 -0.9945 -0.9945 -0.7891 -0.7891 -0.6972 -0.6972 -0.1367 -0.1367 0.0336 0.0336 0.1992 0.1992 0.4670 0.4670 0.5456 0.5456 0.6152 0.6152 0.7152 0.7152 0.9330 0.9330 1.0063 1.0063 1.0780 1.0780 1.3127 1.3127 1.5971 1.5971 1.8534 1.8534 3.1867 3.1867 3.3807 3.3807 3.6698 3.6698 6.1115 6.1115 6.6042 6.6042 8.5340 8.5340 8.7477 8.7477 8.9123 8.9123 9.2351 9.2351 9.3246 9.3246 9.5330 9.5330 9.7158 9.7158 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 0.3464-0.4839 ( 10784 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6262 -13.6262 -13.5552 -13.5552 -13.4998 -13.4998 -13.4900 -13.4900 -13.4686 -13.4686 -13.4558 -13.4558 -4.9016 -4.9016 -4.3433 -4.3433 -4.3308 -4.3308 -4.2517 -4.2517 -4.1777 -4.1777 -3.8098 -3.8098 -3.7210 -3.7210 -3.6209 -3.6209 -3.5761 -3.5761 -3.5141 -3.5141 -3.4470 -3.4470 -3.3519 -3.3519 -3.2645 -3.2645 -2.3335 -2.3335 -2.1567 -2.1567 -1.6688 -1.6688 -1.1732 -1.1732 -1.1010 -1.1010 -0.9038 -0.9038 -0.5947 -0.5947 -0.4761 -0.4761 -0.3855 -0.3855 -0.0959 -0.0959 0.0628 0.0628 0.4400 0.4400 0.5529 0.5529 0.6969 0.6969 0.7985 0.7985 0.8677 0.8677 0.9880 0.9880 1.0753 1.0753 1.2509 1.2509 1.4753 1.4753 1.8707 1.8707 3.2033 3.2033 3.3269 3.3269 3.6931 3.6931 6.1815 6.1815 6.7676 6.7676 8.6288 8.6288 8.7338 8.7338 8.8216 8.8216 9.1109 9.1109 9.3056 9.3056 9.4974 9.4974 9.6882 9.6882 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 ( 10764 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.5881 -13.5881 -13.5785 -13.5785 -13.5200 -13.5200 -13.4816 -13.4816 -13.4705 -13.4705 -13.4577 -13.4577 -4.8705 -4.8705 -4.3723 -4.3723 -4.3358 -4.3358 -4.2823 -4.2823 -4.1790 -4.1790 -3.7761 -3.7761 -3.7574 -3.7574 -3.6160 -3.6160 -3.5604 -3.5604 -3.4862 -3.4862 -3.4348 -3.4348 -3.2694 -3.2694 -3.2304 -3.2304 -2.4412 -2.4412 -2.1530 -2.1530 -1.7092 -1.7092 -1.3689 -1.3689 -1.0258 -1.0258 -0.9537 -0.9537 -0.9069 -0.9069 -0.6380 -0.6380 -0.0118 -0.0118 0.1987 0.1987 0.4270 0.4270 0.4806 0.4806 0.5273 0.5273 0.6057 0.6057 0.7187 0.7187 0.7905 0.7905 0.9029 0.9029 1.1322 1.1322 1.2458 1.2458 1.4989 1.4989 1.8299 1.8299 3.1146 3.1146 3.2900 3.2900 3.5826 3.5826 6.5296 6.5296 6.6092 6.6092 8.4731 8.4731 8.8056 8.8056 8.9417 8.9417 9.0935 9.0935 9.2526 9.2526 9.4367 9.4367 9.6110 9.6110 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 0.2419 ( 10782 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.5825 -13.5825 -13.5642 -13.5642 -13.5175 -13.5175 -13.4919 -13.4919 -13.4821 -13.4821 -13.4586 -13.4586 -4.8708 -4.8708 -4.3725 -4.3725 -4.3275 -4.3275 -4.2538 -4.2538 -4.2099 -4.2099 -3.8157 -3.8157 -3.7155 -3.7155 -3.6745 -3.6745 -3.5383 -3.5383 -3.4957 -3.4957 -3.4359 -3.4359 -3.3722 -3.3722 -3.2867 -3.2867 -2.0596 -2.0596 -1.8729 -1.8729 -1.6211 -1.6211 -1.4786 -1.4786 -1.3679 -1.3679 -1.0645 -1.0645 -0.8856 -0.8856 -0.7852 -0.7852 -0.2408 -0.2408 0.2092 0.2092 0.4184 0.4184 0.5114 0.5114 0.6140 0.6140 0.6815 0.6815 0.7636 0.7636 0.8902 0.8902 0.9873 0.9873 1.0979 1.0979 1.2243 1.2243 1.5023 1.5023 1.8756 1.8756 3.1667 3.1667 3.3231 3.3231 3.6232 3.6232 6.2160 6.2160 6.3977 6.3977 8.6731 8.6731 8.7719 8.7719 8.9361 8.9361 9.2013 9.2013 9.4514 9.4514 9.6389 9.6389 9.7176 9.7176 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 0.5774-0.4839 ( 10758 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.5775 -13.5775 -13.5473 -13.5473 -13.5276 -13.5276 -13.4989 -13.4989 -13.4862 -13.4862 -13.4588 -13.4588 -4.9582 -4.9582 -4.3477 -4.3477 -4.2779 -4.2779 -4.2417 -4.2417 -4.1745 -4.1745 -3.7851 -3.7851 -3.7272 -3.7272 -3.6740 -3.6740 -3.5473 -3.5473 -3.5195 -3.5195 -3.4447 -3.4447 -3.3867 -3.3867 -3.2970 -3.2970 -2.2922 -2.2922 -2.0285 -2.0285 -1.5129 -1.5129 -1.2708 -1.2708 -1.1331 -1.1331 -0.8214 -0.8214 -0.7379 -0.7379 -0.5897 -0.5897 -0.4595 -0.4595 -0.0615 -0.0615 0.1162 0.1162 0.4423 0.4423 0.6852 0.6852 0.7296 0.7296 0.8222 0.8222 0.8655 0.8655 0.9626 0.9626 1.0544 1.0544 1.1253 1.1253 1.4611 1.4611 1.8914 1.8914 3.1712 3.1712 3.3104 3.3104 3.6890 3.6890 6.2636 6.2636 6.6850 6.6850 8.5804 8.5804 8.9063 8.9063 9.0784 9.0784 9.2245 9.2245 9.2936 9.2936 9.4903 9.4903 9.6627 9.6628 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 0.2419 ( 10768 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6959 -13.6959 -13.5467 -13.5467 -13.4801 -13.4801 -13.4668 -13.4668 -13.4538 -13.4538 -13.4497 -13.4497 -4.8128 -4.8128 -4.3972 -4.3972 -4.3387 -4.3387 -4.3026 -4.3026 -4.1890 -4.1890 -3.8409 -3.8409 -3.7267 -3.7267 -3.6281 -3.6281 -3.5656 -3.5656 -3.4984 -3.4984 -3.4307 -3.4307 -3.3207 -3.3207 -3.2000 -3.2000 -2.4580 -2.4580 -2.0542 -2.0542 -1.5914 -1.5914 -1.2983 -1.2983 -1.0932 -1.0932 -0.7921 -0.7921 -0.6911 -0.6911 -0.5474 -0.5474 -0.2998 -0.2998 -0.2024 -0.2024 0.0602 0.0602 0.2800 0.2800 0.4619 0.4619 0.7010 0.7010 0.7629 0.7629 0.8483 0.8483 1.0626 1.0626 1.1229 1.1229 1.3519 1.3519 1.6597 1.6597 1.8132 1.8132 3.2644 3.2644 3.4130 3.4130 3.7137 3.7137 6.0215 6.0215 6.8830 6.8830 8.4549 8.4549 8.7193 8.7193 8.9345 8.9345 9.0423 9.0423 9.1022 9.1022 9.4804 9.4804 9.7187 9.7188 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 0.2419 ( 10781 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6290 -13.6290 -13.5424 -13.5424 -13.5185 -13.5185 -13.4784 -13.4784 -13.4660 -13.4660 -13.4612 -13.4612 -4.8934 -4.8934 -4.3861 -4.3861 -4.3087 -4.3087 -4.2543 -4.2543 -4.1860 -4.1860 -3.8075 -3.8075 -3.6978 -3.6978 -3.6517 -3.6517 -3.5687 -3.5687 -3.4916 -3.4916 -3.4481 -3.4481 -3.3488 -3.3488 -3.2376 -3.2376 -2.3427 -2.3427 -2.1393 -2.1393 -1.5796 -1.5796 -1.3138 -1.3138 -1.2087 -1.2087 -0.8772 -0.8772 -0.6882 -0.6882 -0.4820 -0.4820 -0.2455 -0.2455 -0.0178 -0.0178 0.2134 0.2134 0.2811 0.2811 0.5496 0.5496 0.6510 0.6510 0.8183 0.8183 0.8842 0.8842 0.9907 0.9907 1.0615 1.0615 1.1271 1.1271 1.6229 1.6229 1.8800 1.8800 3.1136 3.1136 3.3861 3.3861 3.6634 3.6634 6.2441 6.2441 6.7659 6.7659 8.5979 8.5979 8.7368 8.7368 8.9280 8.9280 9.1263 9.1263 9.2853 9.2853 9.4778 9.4778 9.6603 9.6603 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 0.2419 ( 10775 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.6490 -13.6490 -13.5344 -13.5344 -13.5051 -13.5051 -13.4917 -13.4917 -13.4601 -13.4601 -13.4547 -13.4547 -4.9101 -4.9101 -4.3661 -4.3661 -4.3159 -4.3159 -4.2692 -4.2692 -4.1553 -4.1553 -3.8162 -3.8162 -3.7085 -3.7085 -3.6104 -3.6104 -3.5592 -3.5592 -3.5162 -3.5162 -3.4451 -3.4451 -3.3494 -3.3494 -3.1874 -3.1874 -2.4630 -2.4630 -2.2918 -2.2918 -1.5818 -1.5818 -1.1708 -1.1708 -1.0787 -1.0787 -0.7660 -0.7660 -0.6151 -0.6151 -0.4173 -0.4173 -0.2367 -0.2367 -0.2030 -0.2030 0.1148 0.1148 0.3251 0.3251 0.4979 0.4979 0.6943 0.6943 0.7388 0.7388 0.8019 0.8019 0.9633 0.9633 1.0182 1.0182 1.2615 1.2615 1.5507 1.5507 1.8858 1.8858 3.2036 3.2036 3.3300 3.3300 3.6544 3.6544 6.3493 6.3493 6.9386 6.9386 8.5234 8.5234 8.6746 8.6746 8.8137 8.8137 9.0920 9.0920 9.2409 9.2409 9.5393 9.5393 9.7510 9.7511 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 0.2419 ( 10782 PWs) bands (ev): -80.7051 -80.7051 -49.1930 -49.1930 -37.1901 -37.1901 -37.1129 -37.1129 -13.5836 -13.5836 -13.5694 -13.5694 -13.5224 -13.5224 -13.4892 -13.4892 -13.4739 -13.4739 -13.4578 -13.4578 -4.9563 -4.9563 -4.3584 -4.3584 -4.2921 -4.2921 -4.2675 -4.2675 -4.1261 -4.1261 -3.8020 -3.8020 -3.7106 -3.7106 -3.6145 -3.6145 -3.5514 -3.5514 -3.5093 -3.5093 -3.4504 -3.4504 -3.3179 -3.3179 -3.2383 -3.2383 -2.4760 -2.4760 -2.3129 -2.3129 -1.7264 -1.7264 -1.1395 -1.1395 -0.8858 -0.8858 -0.7901 -0.7901 -0.6784 -0.6784 -0.3198 -0.3198 -0.2182 -0.2182 -0.1427 -0.1427 0.0879 0.0879 0.3980 0.3980 0.5625 0.5625 0.6378 0.6378 0.7386 0.7386 0.7725 0.7725 0.9291 0.9291 1.1139 1.1139 1.1476 1.1476 1.4601 1.4601 1.8433 1.8433 3.1309 3.1309 3.2783 3.2783 3.6539 3.6539 6.6114 6.6114 6.8871 6.8871 8.5912 8.5912 8.6569 8.6569 8.7221 8.7221 9.2486 9.2486 9.3011 9.3011 9.5391 9.5391 9.6965 9.6967 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 4.2450 ev ! total energy = -597.49197386 Ry Harris-Foulkes estimate = -597.49197386 Ry estimated scf accuracy < 7.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -306.98490776 Ry hartree contribution = 196.69672740 Ry xc contribution = -145.74626145 Ry ewald contribution = -341.45753205 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cd2OsxCNx6.save init_run : 4.28s CPU 4.54s WALL ( 1 calls) electrons : 101.42s CPU 104.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.06s CPU 3.13s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 85.58s CPU 86.65s WALL ( 11 calls) sum_band : 13.50s CPU 14.71s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.21s CPU 0.20s WALL ( 12 calls) newd : 1.98s CPU 3.28s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.20s WALL ( 437 calls) cegterg : 83.82s CPU 84.69s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.09s CPU 1.09s WALL ( 209 calls) addusdens : 1.52s CPU 2.52s WALL ( 11 calls) Called by *egterg: h_psi : 53.60s CPU 54.42s WALL ( 914 calls) s_psi : 3.32s CPU 3.33s WALL ( 914 calls) g_psi : 0.05s CPU 0.08s WALL ( 686 calls) cdiaghg : 20.24s CPU 20.39s WALL ( 895 calls) cegterg:over : 3.78s CPU 3.76s WALL ( 686 calls) cegterg:upda : 2.41s CPU 2.41s WALL ( 686 calls) cegterg:last : 0.90s CPU 0.91s WALL ( 209 calls) cdiaghg:chol : 0.92s CPU 0.94s WALL ( 895 calls) cdiaghg:inve : 0.65s CPU 0.67s WALL ( 895 calls) cdiaghg:para : 1.29s CPU 1.37s WALL ( 1790 calls) Called by h_psi: h_psi:vloc : 45.88s CPU 46.61s WALL ( 914 calls) h_psi:vnl : 7.60s CPU 7.67s WALL ( 914 calls) add_vuspsi : 3.69s CPU 3.72s WALL ( 914 calls) General routines calbec : 5.27s CPU 5.33s WALL ( 1123 calls) fft : 0.60s CPU 0.62s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 49.75s CPU 50.57s WALL ( 312024 calls) interpolate : 0.17s CPU 0.17s WALL ( 92 calls) Parallel routines fft_scatter : 31.71s CPU 32.40s WALL ( 312472 calls) PWSCF : 1m52.65s CPU 2m 4.59s WALL This run was terminated on: 4:29:41 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=