Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:32:57 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 60 16 1874 1834 271 Max 62 61 17 1878 1847 277 Sum 2197 2161 595 67529 66299 9841 bravais-lattice index = 14 lattice parameter (alat) = 9.9015 a.u. unit-cell volume = 686.4219 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 9.901524 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 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 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 67529 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 66299 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.62 Mb ( 470, 86) NL pseudopotentials 0.79 Mb ( 235, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.00 Mb ( 476) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.47 Mb ( 470, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.58 Mb ( 220, 2, 86) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.87780, renormalised to 72.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 62.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 total cpu time spent up to now is 25.8 secs total energy = -471.39121110 Ry Harris-Foulkes estimate = -473.30376017 Ry estimated scf accuracy < 2.52859563 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 5.2 total cpu time spent up to now is 43.3 secs total energy = -469.33690417 Ry Harris-Foulkes estimate = -474.27361965 Ry estimated scf accuracy < 15.84587092 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-03, avg # of iterations = 7.1 total cpu time spent up to now is 57.8 secs total energy = -472.47382753 Ry Harris-Foulkes estimate = -472.93752429 Ry estimated scf accuracy < 1.24053660 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 3.6 total cpu time spent up to now is 68.3 secs total energy = -472.58780006 Ry Harris-Foulkes estimate = -472.69687863 Ry estimated scf accuracy < 0.30553176 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-04, avg # of iterations = 6.9 total cpu time spent up to now is 84.0 secs total energy = -472.67457951 Ry Harris-Foulkes estimate = -472.67759651 Ry estimated scf accuracy < 0.01282844 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.78E-05, avg # of iterations = 9.5 total cpu time spent up to now is 100.2 secs total energy = -472.67416443 Ry Harris-Foulkes estimate = -472.67690130 Ry estimated scf accuracy < 0.00710466 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.87E-06, avg # of iterations = 8.1 total cpu time spent up to now is 114.8 secs total energy = -472.67481271 Ry Harris-Foulkes estimate = -472.67599924 Ry estimated scf accuracy < 0.00362258 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.03E-06, avg # of iterations = 3.5 total cpu time spent up to now is 124.4 secs total energy = -472.67506170 Ry Harris-Foulkes estimate = -472.67523758 Ry estimated scf accuracy < 0.00044382 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-07, avg # of iterations = 9.1 total cpu time spent up to now is 143.9 secs total energy = -472.67526195 Ry Harris-Foulkes estimate = -472.67527614 Ry estimated scf accuracy < 0.00005802 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-08, avg # of iterations = 3.1 total cpu time spent up to now is 153.2 secs total energy = -472.67524968 Ry Harris-Foulkes estimate = -472.67526929 Ry estimated scf accuracy < 0.00005783 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.03E-08, avg # of iterations = 3.0 total cpu time spent up to now is 163.1 secs total energy = -472.67525744 Ry Harris-Foulkes estimate = -472.67526120 Ry estimated scf accuracy < 0.00000887 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-08, avg # of iterations = 4.9 total cpu time spent up to now is 176.6 secs total energy = -472.67525966 Ry Harris-Foulkes estimate = -472.67526220 Ry estimated scf accuracy < 0.00000534 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-09, avg # of iterations = 1.4 total cpu time spent up to now is 184.7 secs total energy = -472.67526036 Ry Harris-Foulkes estimate = -472.67526025 Ry estimated scf accuracy < 0.00000061 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-10, avg # of iterations = 4.8 total cpu time spent up to now is 198.7 secs total energy = -472.67526074 Ry Harris-Foulkes estimate = -472.67526081 Ry estimated scf accuracy < 0.00000019 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 2.2 total cpu time spent up to now is 207.3 secs total energy = -472.67526077 Ry Harris-Foulkes estimate = -472.67526076 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 4.2 total cpu time spent up to now is 220.4 secs total energy = -472.67526080 Ry Harris-Foulkes estimate = -472.67526078 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.1 total cpu time spent up to now is 228.3 secs total energy = -472.67526080 Ry Harris-Foulkes estimate = -472.67526080 Ry estimated scf accuracy < 0.00000014 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 236.2 secs total energy = -472.67526081 Ry Harris-Foulkes estimate = -472.67526080 Ry estimated scf accuracy < 0.00000016 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 244.0 secs total energy = -472.67526081 Ry Harris-Foulkes estimate = -472.67526081 Ry estimated scf accuracy < 0.00000017 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 252.1 secs total energy = -472.67526081 Ry Harris-Foulkes estimate = -472.67526081 Ry estimated scf accuracy < 0.00000019 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 259.9 secs total energy = -472.67526080 Ry Harris-Foulkes estimate = -472.67526081 Ry estimated scf accuracy < 0.00000019 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 267.8 secs total energy = -472.67526075 Ry Harris-Foulkes estimate = -472.67526081 Ry estimated scf accuracy < 0.00000017 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 4.4 total cpu time spent up to now is 280.8 secs total energy = -472.67526076 Ry Harris-Foulkes estimate = -472.67526077 Ry estimated scf accuracy < 0.00000003 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 1.8 total cpu time spent up to now is 289.2 secs total energy = -472.67526076 Ry Harris-Foulkes estimate = -472.67526076 Ry estimated scf accuracy < 0.00000002 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-11, avg # of iterations = 2.9 total cpu time spent up to now is 298.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8363 PWs) bands (ev): -45.7541 -45.7541 -28.4984 -28.4984 -28.4625 -28.4625 -22.6631 -22.6631 -22.0294 -22.0294 -22.0294 -22.0294 -9.8558 -9.8558 -9.7331 -9.7331 -9.4862 -9.4862 -9.4862 -9.4862 -9.3561 -9.3561 -9.3561 -9.3561 -8.7037 -8.7037 -6.6465 -6.6465 -6.6201 -6.6201 -6.6201 -6.6201 -6.4751 -6.4751 -6.4751 -6.4751 2.1657 2.1657 5.4095 5.4095 5.4509 5.4509 5.4509 5.4509 5.6628 5.6628 5.6749 5.6749 5.6749 5.6749 6.3759 6.3759 6.3759 6.3759 8.9561 8.9561 8.9561 8.9561 8.9728 8.9728 9.4866 9.4866 9.5334 9.5334 9.5334 9.5334 10.3482 10.3482 10.3676 10.3676 10.3676 10.3676 13.5787 13.5787 13.5787 13.5787 13.6043 13.6043 15.2817 15.2817 15.2817 15.2817 16.5023 16.5026 16.5436 16.5437 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 0.0000 0.0000 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 0.2041 ( 8279 PWs) bands (ev): -45.7541 -45.7541 -28.4959 -28.4959 -28.4647 -28.4647 -22.6632 -22.6632 -22.0297 -22.0297 -22.0295 -22.0295 -9.8657 -9.8657 -9.7899 -9.7899 -9.5105 -9.5105 -9.4881 -9.4881 -9.4608 -9.4608 -9.3762 -9.3762 -8.4380 -8.4380 -6.7543 -6.7543 -6.7433 -6.7433 -6.7260 -6.7260 -6.3099 -6.3099 -6.2984 -6.2984 2.4265 2.4265 5.1564 5.1564 5.1763 5.1763 5.1921 5.1921 5.7156 5.7156 5.7882 5.7882 5.7961 5.7961 6.7361 6.7361 6.7460 6.7460 8.5802 8.5802 8.5883 8.5883 8.9665 8.9665 9.0453 9.0453 9.4570 9.4570 9.4853 9.4853 10.1078 10.1078 10.1220 10.1220 10.2557 10.2557 13.7339 13.7339 13.7861 13.7861 13.8057 13.8057 15.5895 15.5895 15.5902 15.5902 16.6470 16.6473 16.7057 16.7092 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 0.0000 0.0000 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 0.4082 ( 8294 PWs) bands (ev): -45.7540 -45.7540 -28.4892 -28.4892 -28.4710 -28.4710 -22.6634 -22.6634 -22.0301 -22.0301 -22.0296 -22.0296 -9.8966 -9.8966 -9.8834 -9.8834 -9.5633 -9.5633 -9.5529 -9.5529 -9.4881 -9.4881 -9.4199 -9.4199 -7.9654 -7.9654 -6.9801 -6.9801 -6.8473 -6.8473 -6.8376 -6.8376 -6.1165 -6.1165 -6.0971 -6.0971 3.0423 3.0423 4.6836 4.6836 4.8424 4.8424 4.8477 4.8477 5.9249 5.9249 6.1393 6.1393 6.1437 6.1437 7.2370 7.2370 7.2475 7.2475 7.7762 7.7762 7.8667 7.8667 7.8706 7.8706 9.2796 9.2796 9.3906 9.3906 9.4149 9.4149 9.6002 9.6002 9.6162 9.6162 9.9762 9.9762 13.9797 13.9797 14.0736 14.0736 14.0912 14.0912 16.2460 16.2460 16.2502 16.2502 16.9775 16.9775 17.0056 17.0056 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 0.0000 0.0000 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 0.0000-0.6124 ( 8292 PWs) bands (ev): -45.7540 -45.7540 -28.4803 -28.4803 -28.4797 -28.4797 -22.6635 -22.6635 -22.0303 -22.0303 -22.0297 -22.0297 -9.9261 -9.9261 -9.9083 -9.9083 -9.5892 -9.5892 -9.5829 -9.5829 -9.4820 -9.4820 -9.4477 -9.4477 -7.6431 -7.6431 -7.2144 -7.2144 -6.8757 -6.8757 -6.8654 -6.8654 -6.0381 -6.0381 -6.0157 -6.0157 3.4822 3.4822 4.3234 4.3234 4.7217 4.7217 4.7240 4.7240 6.5618 6.5618 6.5623 6.5623 6.5954 6.5954 6.6339 6.6339 6.9669 6.9669 6.9670 6.9670 7.8474 7.8474 7.8695 7.8695 9.2013 9.2013 9.2186 9.2186 9.4440 9.4440 9.4658 9.4658 9.6078 9.6078 9.6260 9.6260 14.0852 14.0852 14.1817 14.1817 14.1984 14.1984 16.6949 16.6949 16.7074 16.7074 16.9470 16.9472 16.9481 16.9481 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 0.0000 0.0000 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 0.1925-0.0680 ( 8279 PWs) bands (ev): -45.7541 -45.7541 -28.4959 -28.4959 -28.4647 -28.4647 -22.6632 -22.6632 -22.0297 -22.0297 -22.0295 -22.0295 -9.8657 -9.8657 -9.7899 -9.7899 -9.5105 -9.5105 -9.4881 -9.4881 -9.4608 -9.4608 -9.3762 -9.3762 -8.4380 -8.4380 -6.7543 -6.7543 -6.7433 -6.7433 -6.7260 -6.7260 -6.3099 -6.3099 -6.2984 -6.2984 2.4265 2.4265 5.1564 5.1564 5.1763 5.1763 5.1921 5.1921 5.7156 5.7156 5.7882 5.7882 5.7961 5.7961 6.7361 6.7361 6.7460 6.7460 8.5802 8.5802 8.5883 8.5883 8.9665 8.9665 9.0453 9.0453 9.4570 9.4570 9.4853 9.4853 10.1078 10.1078 10.1220 10.1220 10.2557 10.2557 13.7339 13.7339 13.7861 13.7861 13.8057 13.8057 15.5895 15.5895 15.5902 15.5902 16.6469 16.6470 16.7063 16.7107 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 0.0000 0.0000 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 0.1925 0.1361 ( 8268 PWs) bands (ev): -45.7541 -45.7541 -28.4953 -28.4953 -28.4652 -28.4652 -22.6633 -22.6633 -22.0298 -22.0298 -22.0294 -22.0294 -9.8714 -9.8714 -9.8304 -9.8304 -9.5339 -9.5339 -9.4886 -9.4886 -9.4682 -9.4682 -9.3496 -9.3496 -8.3695 -8.3695 -6.9731 -6.9731 -6.5703 -6.5703 -6.5595 -6.5595 -6.4608 -6.4608 -6.2680 -6.2680 2.4642 2.4642 4.7900 4.7900 5.4382 5.4382 5.4606 5.4606 5.4975 5.4975 5.9377 5.9377 5.9410 5.9410 6.3702 6.3702 6.9879 6.9879 8.6433 8.6433 8.6553 8.6553 8.6897 8.6897 9.0205 9.0205 9.3319 9.3319 9.3600 9.3600 9.9680 9.9680 9.9821 9.9821 10.3311 10.3311 13.6227 13.6227 13.9528 13.9528 13.9717 13.9717 15.6210 15.6210 15.7338 15.7338 16.5317 16.5317 16.8803 16.8806 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 0.0000 0.0000 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 0.1925 0.3402 ( 8274 PWs) bands (ev): -45.7540 -45.7540 -28.4906 -28.4906 -28.4696 -28.4696 -22.6634 -22.6634 -22.0301 -22.0301 -22.0295 -22.0295 -9.9398 -9.9398 -9.8953 -9.8953 -9.5848 -9.5848 -9.5462 -9.5462 -9.4513 -9.4513 -9.3718 -9.3718 -8.0103 -8.0103 -7.1053 -7.1053 -6.6800 -6.6800 -6.6413 -6.6413 -6.2568 -6.2568 -6.1676 -6.1676 2.7958 2.7958 4.6325 4.6325 5.2061 5.2061 5.2438 5.2438 5.5301 5.5301 6.2449 6.2449 6.2633 6.2633 6.7545 6.7545 7.3253 7.3253 7.8569 7.8569 7.9023 7.9023 8.5366 8.5366 8.9162 8.9162 9.1413 9.1413 9.2562 9.2562 9.4843 9.4843 9.5398 9.5398 10.1655 10.1655 13.8133 13.8133 14.2302 14.2302 14.2527 14.2527 16.0935 16.0935 16.2723 16.2723 16.4305 16.4305 16.9657 16.9658 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 0.0000 0.0000 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 0.1925-0.6804 ( 8307 PWs) bands (ev): -45.7540 -45.7540 -28.4831 -28.4831 -28.4769 -28.4769 -22.6635 -22.6635 -22.0303 -22.0303 -22.0297 -22.0297 -9.9815 -9.9815 -9.9252 -9.9252 -9.6239 -9.6239 -9.5883 -9.5883 -9.4346 -9.4346 -9.4117 -9.4117 -7.6918 -7.6918 -7.1267 -7.1267 -6.8019 -6.8019 -6.7880 -6.7880 -6.1300 -6.1300 -6.0702 -6.0702 3.1146 3.1146 4.5823 4.5823 4.8759 4.8759 5.1297 5.1297 5.8521 5.8521 6.6435 6.6435 6.6505 6.6505 6.8720 6.8720 7.0508 7.0508 7.3951 7.3951 7.5483 7.5483 8.0132 8.0132 9.0097 9.0097 9.0620 9.0620 9.0950 9.0950 9.2793 9.2793 9.3174 9.3174 9.8151 9.8151 14.0604 14.0604 14.3161 14.3161 14.3746 14.3746 16.2525 16.2525 16.8035 16.8035 16.8141 16.8141 17.0708 17.0708 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 0.0000 0.0000 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 0.1925-0.4763 ( 8320 PWs) bands (ev): -45.7540 -45.7540 -28.4853 -28.4853 -28.4748 -28.4748 -22.6635 -22.6635 -22.0302 -22.0302 -22.0297 -22.0297 -9.9542 -9.9542 -9.9181 -9.9181 -9.6128 -9.6128 -9.5892 -9.5892 -9.4496 -9.4496 -9.4034 -9.4034 -7.7659 -7.7659 -7.1033 -7.1033 -6.8741 -6.8741 -6.6778 -6.6778 -6.2200 -6.2200 -6.0248 -6.0248 3.1398 3.1398 4.4735 4.4735 4.7366 4.7366 5.3075 5.3075 5.9784 5.9784 6.2292 6.2292 6.5607 6.5607 6.7742 6.7742 7.3101 7.3101 7.5042 7.5042 7.8740 7.8740 7.9303 7.9303 8.9351 8.9351 8.9593 8.9593 9.3375 9.3375 9.3626 9.3626 9.5111 9.5111 9.7441 9.7441 14.1342 14.1342 14.1897 14.1897 14.3069 14.3069 16.4533 16.4533 16.6921 16.6921 16.7306 16.7306 17.0996 17.0996 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 0.0000 0.0000 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 0.1925-0.2722 ( 8276 PWs) bands (ev): -45.7540 -45.7540 -28.4923 -28.4923 -28.4681 -28.4681 -22.6633 -22.6633 -22.0299 -22.0299 -22.0296 -22.0296 -9.8900 -9.8900 -9.8665 -9.8665 -9.5580 -9.5580 -9.5378 -9.5378 -9.4718 -9.4718 -9.3805 -9.3805 -8.1421 -8.1421 -6.9558 -6.9558 -6.8669 -6.8669 -6.5377 -6.5377 -6.3588 -6.3588 -6.1221 -6.1221 2.7576 2.7576 4.7284 4.7284 4.8463 4.8463 5.3949 5.3949 5.7902 5.7902 5.8873 5.8873 6.1737 6.1737 6.6673 6.6673 7.3054 7.3054 7.8042 7.8042 8.4403 8.4403 8.6831 8.6831 8.9588 8.9588 9.0702 9.0702 9.4499 9.4499 9.7064 9.7064 9.8389 9.8389 10.1060 10.1060 13.9071 13.9071 14.0252 14.0252 14.0454 14.0454 15.9985 15.9985 16.0218 16.0218 16.8847 16.8847 16.8975 16.8975 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 0.0000 0.0000 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 0.3849-0.1361 ( 8294 PWs) bands (ev): -45.7540 -45.7540 -28.4892 -28.4892 -28.4710 -28.4710 -22.6634 -22.6634 -22.0301 -22.0301 -22.0296 -22.0296 -9.8966 -9.8966 -9.8834 -9.8834 -9.5633 -9.5633 -9.5529 -9.5529 -9.4881 -9.4881 -9.4199 -9.4199 -7.9654 -7.9654 -6.9801 -6.9801 -6.8473 -6.8473 -6.8376 -6.8376 -6.1165 -6.1165 -6.0971 -6.0971 3.0423 3.0423 4.6836 4.6836 4.8424 4.8424 4.8477 4.8477 5.9249 5.9249 6.1393 6.1393 6.1437 6.1437 7.2370 7.2370 7.2475 7.2475 7.7762 7.7762 7.8667 7.8667 7.8706 7.8706 9.2796 9.2796 9.3906 9.3906 9.4149 9.4149 9.6002 9.6002 9.6162 9.6162 9.9762 9.9762 13.9797 13.9797 14.0736 14.0736 14.0912 14.0912 16.2460 16.2460 16.2502 16.2502 16.9775 16.9775 17.0056 17.0056 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 0.0000 0.0000 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 0.3849 0.0680 ( 8274 PWs) bands (ev): -45.7540 -45.7540 -28.4906 -28.4906 -28.4696 -28.4696 -22.6634 -22.6634 -22.0301 -22.0301 -22.0295 -22.0295 -9.9398 -9.9398 -9.8953 -9.8953 -9.5848 -9.5848 -9.5462 -9.5462 -9.4513 -9.4513 -9.3718 -9.3718 -8.0103 -8.0103 -7.1053 -7.1053 -6.6800 -6.6800 -6.6413 -6.6413 -6.2568 -6.2568 -6.1676 -6.1676 2.7958 2.7958 4.6325 4.6325 5.2061 5.2061 5.2438 5.2438 5.5301 5.5301 6.2449 6.2449 6.2633 6.2633 6.7545 6.7545 7.3253 7.3253 7.8569 7.8569 7.9023 7.9023 8.5366 8.5366 8.9162 8.9162 9.1413 9.1413 9.2562 9.2562 9.4843 9.4843 9.5398 9.5398 10.1655 10.1655 13.8133 13.8133 14.2302 14.2302 14.2527 14.2527 16.0935 16.0935 16.2723 16.2723 16.4305 16.4305 16.9657 16.9658 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 0.0000 0.0000 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 0.3849 0.2722 ( 8300 PWs) bands (ev): -45.7540 -45.7540 -28.4893 -28.4893 -28.4708 -28.4708 -22.6635 -22.6635 -22.0305 -22.0305 -22.0294 -22.0294 -10.0623 -10.0623 -9.9169 -9.9169 -9.6215 -9.6215 -9.5437 -9.5437 -9.4116 -9.4116 -9.3371 -9.3371 -7.8705 -7.8705 -7.1835 -7.1835 -6.4428 -6.4428 -6.4416 -6.4416 -6.4319 -6.4319 -6.3307 -6.3307 2.6103 2.6103 5.0008 5.0008 5.1607 5.1607 5.5686 5.5686 5.5870 5.5870 6.3588 6.3588 6.5617 6.5617 6.5618 6.5618 7.3759 7.3759 7.9111 7.9111 8.0322 8.0322 8.0510 8.0510 8.2169 8.2169 8.9102 8.9102 8.9232 8.9232 9.2445 9.2445 9.2700 9.2700 10.2718 10.2718 13.6998 13.6998 14.5393 14.5393 14.5613 14.5613 15.4744 15.4744 16.4874 16.4874 16.5849 16.5849 16.9881 16.9881 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 0.0000 0.0000 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 0.3849-0.7485 ( 8292 PWs) bands (ev): -45.7540 -45.7540 -28.4853 -28.4853 -28.4745 -28.4745 -22.6636 -22.6636 -22.0306 -22.0306 -22.0295 -22.0295 -10.1076 -10.1076 -9.9399 -9.9399 -9.6564 -9.6564 -9.5632 -9.5632 -9.3909 -9.3909 -9.3552 -9.3552 -7.7471 -7.7471 -7.0001 -7.0001 -6.6228 -6.6228 -6.5966 -6.5966 -6.3566 -6.3566 -6.2016 -6.2016 2.6442 2.6442 5.1134 5.1134 5.2906 5.2906 5.3628 5.3628 5.7290 5.7290 6.7874 6.7874 6.8109 6.8109 6.8949 6.8949 7.1039 7.1039 7.2955 7.2955 7.4625 7.4625 8.2781 8.2781 8.4688 8.4688 8.4900 8.4900 8.6595 8.6595 8.8091 8.8091 9.1720 9.1720 10.1165 10.1165 13.8618 13.8618 14.6358 14.6358 14.6721 14.6721 15.2886 15.2886 16.9285 16.9286 16.9566 16.9566 17.1491 17.1492 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 0.0000 0.0000 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 0.3849-0.5443 ( 8312 PWs) bands (ev): -45.7540 -45.7540 -28.4800 -28.4800 -28.4798 -28.4798 -22.6636 -22.6636 -22.0304 -22.0304 -22.0298 -22.0298 -10.0447 -10.0447 -9.9520 -9.9520 -9.6587 -9.6587 -9.5913 -9.5913 -9.3990 -9.3990 -9.3869 -9.3869 -7.6890 -7.6890 -6.9822 -6.9822 -6.7842 -6.7842 -6.5863 -6.5863 -6.4132 -6.4132 -6.0523 -6.0523 2.8968 2.8968 4.8073 4.8073 4.9068 4.9068 5.7060 5.7060 5.7793 5.7793 6.4184 6.4184 6.5478 6.5478 6.7821 6.7821 7.4226 7.4226 7.6858 7.6858 7.8248 7.8248 7.9888 7.9888 8.1557 8.1557 8.3798 8.3798 8.9184 8.9184 9.2272 9.2272 9.2356 9.2356 9.7812 9.7812 14.0692 14.0692 14.4771 14.4771 14.5767 14.5767 15.7565 15.7565 16.9327 16.9327 17.1033 17.1033 17.2507 17.2507 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 0.0000 0.0000 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 0.3849-0.3402 ( 8320 PWs) bands (ev): -45.7540 -45.7540 -28.4853 -28.4853 -28.4748 -28.4748 -22.6635 -22.6635 -22.0302 -22.0302 -22.0297 -22.0297 -9.9542 -9.9542 -9.9181 -9.9181 -9.6128 -9.6128 -9.5892 -9.5892 -9.4496 -9.4496 -9.4034 -9.4034 -7.7659 -7.7659 -7.1033 -7.1033 -6.8741 -6.8741 -6.6778 -6.6778 -6.2200 -6.2200 -6.0248 -6.0248 3.1398 3.1398 4.4735 4.4735 4.7366 4.7366 5.3075 5.3075 5.9784 5.9784 6.2292 6.2292 6.5607 6.5607 6.7742 6.7742 7.3101 7.3101 7.5042 7.5042 7.8740 7.8740 7.9303 7.9303 8.9351 8.9351 8.9593 8.9593 9.3375 9.3375 9.3626 9.3626 9.5111 9.5111 9.7441 9.7441 14.1342 14.1342 14.1897 14.1897 14.3069 14.3069 16.4533 16.4534 16.6921 16.6921 16.7306 16.7306 17.0996 17.0996 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 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 8292 PWs) bands (ev): -45.7540 -45.7540 -28.4803 -28.4803 -28.4797 -28.4797 -22.6635 -22.6635 -22.0303 -22.0303 -22.0297 -22.0297 -9.9261 -9.9261 -9.9083 -9.9083 -9.5892 -9.5892 -9.5829 -9.5829 -9.4820 -9.4820 -9.4477 -9.4477 -7.6431 -7.6431 -7.2144 -7.2144 -6.8757 -6.8757 -6.8654 -6.8654 -6.0381 -6.0381 -6.0157 -6.0157 3.4822 3.4822 4.3234 4.3234 4.7217 4.7217 4.7240 4.7240 6.5618 6.5618 6.5623 6.5623 6.5954 6.5954 6.6339 6.6339 6.9669 6.9669 6.9670 6.9670 7.8474 7.8474 7.8695 7.8695 9.2013 9.2013 9.2186 9.2186 9.4440 9.4440 9.4658 9.4658 9.6078 9.6078 9.6260 9.6260 14.0852 14.0852 14.1817 14.1817 14.1984 14.1984 16.6949 16.6949 16.7074 16.7074 16.9470 16.9470 16.9481 16.9481 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 0.0000 0.0000 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 = 0.0000-0.5774 0.4082 ( 8307 PWs) bands (ev): -45.7540 -45.7540 -28.4831 -28.4831 -28.4769 -28.4769 -22.6635 -22.6635 -22.0303 -22.0303 -22.0297 -22.0297 -9.9815 -9.9815 -9.9252 -9.9252 -9.6239 -9.6239 -9.5883 -9.5883 -9.4346 -9.4346 -9.4117 -9.4117 -7.6918 -7.6918 -7.1267 -7.1267 -6.8019 -6.8019 -6.7880 -6.7880 -6.1300 -6.1300 -6.0702 -6.0702 3.1146 3.1146 4.5823 4.5823 4.8759 4.8759 5.1297 5.1297 5.8521 5.8521 6.6435 6.6435 6.6505 6.6505 6.8720 6.8720 7.0508 7.0508 7.3951 7.3951 7.5483 7.5483 8.0132 8.0132 9.0097 9.0097 9.0620 9.0620 9.0950 9.0950 9.2793 9.2793 9.3174 9.3174 9.8151 9.8151 14.0604 14.0604 14.3161 14.3161 14.3746 14.3746 16.2525 16.2525 16.8035 16.8035 16.8141 16.8141 17.0708 17.0708 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 0.0000 0.0000 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 = 0.0000-0.5774 0.6124 ( 8292 PWs) bands (ev): -45.7540 -45.7540 -28.4853 -28.4853 -28.4745 -28.4745 -22.6636 -22.6636 -22.0306 -22.0306 -22.0295 -22.0295 -10.1076 -10.1076 -9.9399 -9.9399 -9.6564 -9.6564 -9.5632 -9.5632 -9.3909 -9.3909 -9.3552 -9.3552 -7.7471 -7.7471 -7.0001 -7.0001 -6.6228 -6.6228 -6.5966 -6.5966 -6.3566 -6.3566 -6.2016 -6.2016 2.6442 2.6442 5.1134 5.1134 5.2906 5.2906 5.3628 5.3628 5.7290 5.7290 6.7874 6.7874 6.8109 6.8109 6.8949 6.8949 7.1039 7.1039 7.2955 7.2955 7.4625 7.4625 8.2781 8.2781 8.4688 8.4688 8.4900 8.4900 8.6595 8.6595 8.8091 8.8091 9.1720 9.1720 10.1165 10.1165 13.8618 13.8618 14.6358 14.6358 14.6721 14.6721 15.2886 15.2886 16.9286 16.9286 16.9566 16.9566 17.1491 17.1492 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 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 8256 PWs) bands (ev): -45.7540 -45.7540 -28.4862 -28.4862 -28.4735 -28.4735 -22.6636 -22.6636 -22.0308 -22.0308 -22.0294 -22.0294 -10.1696 -10.1696 -9.9434 -9.9434 -9.6621 -9.6621 -9.5493 -9.5493 -9.3766 -9.3766 -9.3311 -9.3311 -7.7759 -7.7759 -6.7945 -6.7945 -6.7327 -6.7327 -6.4173 -6.4173 -6.3863 -6.3863 -6.3786 -6.3786 2.4591 2.4591 4.9968 4.9968 5.6717 5.6717 5.6866 5.6866 6.2983 6.2983 6.3533 6.3533 6.4732 6.4732 7.0590 7.0590 7.0662 7.0662 7.5202 7.5202 7.9081 7.9081 7.9256 7.9256 8.0079 8.0079 8.1323 8.1323 8.1432 8.1432 9.1013 9.1013 9.1277 9.1277 10.2430 10.2430 13.7403 13.7403 14.7725 14.7725 14.7996 14.7996 14.8890 14.8890 16.9796 16.9796 16.9839 16.9973 17.0018 17.1623 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 0.0000 0.0000 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 = 0.1667 0.2887-0.2041 ( 8274 PWs) bands (ev): -45.7540 -45.7540 -28.4906 -28.4906 -28.4696 -28.4696 -22.6634 -22.6634 -22.0301 -22.0301 -22.0295 -22.0295 -9.9398 -9.9398 -9.8953 -9.8953 -9.5848 -9.5848 -9.5462 -9.5462 -9.4513 -9.4513 -9.3718 -9.3718 -8.0103 -8.0103 -7.1053 -7.1053 -6.6800 -6.6800 -6.6413 -6.6413 -6.2568 -6.2568 -6.1676 -6.1676 2.7958 2.7958 4.6325 4.6325 5.2061 5.2061 5.2438 5.2438 5.5301 5.5301 6.2449 6.2449 6.2633 6.2633 6.7545 6.7545 7.3253 7.3253 7.8569 7.8569 7.9023 7.9023 8.5366 8.5366 8.9162 8.9162 9.1413 9.1413 9.2562 9.2562 9.4843 9.4843 9.5398 9.5398 10.1655 10.1655 13.8133 13.8133 14.2302 14.2302 14.2527 14.2527 16.0935 16.0935 16.2723 16.2723 16.4305 16.4305 16.9657 16.9659 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 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 8276 PWs) bands (ev): -45.7540 -45.7540 -28.4923 -28.4923 -28.4681 -28.4681 -22.6633 -22.6633 -22.0299 -22.0299 -22.0296 -22.0296 -9.8900 -9.8900 -9.8665 -9.8665 -9.5580 -9.5580 -9.5378 -9.5378 -9.4718 -9.4718 -9.3805 -9.3805 -8.1421 -8.1421 -6.9558 -6.9558 -6.8669 -6.8669 -6.5377 -6.5377 -6.3588 -6.3588 -6.1221 -6.1221 2.7576 2.7576 4.7284 4.7284 4.8463 4.8463 5.3949 5.3949 5.7902 5.7902 5.8873 5.8873 6.1737 6.1737 6.6673 6.6673 7.3054 7.3054 7.8042 7.8042 8.4403 8.4403 8.6831 8.6831 8.9588 8.9588 9.0702 9.0702 9.4499 9.4499 9.7064 9.7064 9.8389 9.8389 10.1060 10.1060 13.9071 13.9071 14.0252 14.0252 14.0454 14.0454 15.9985 15.9985 16.0218 16.0218 16.8847 16.8847 16.8975 16.8975 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 0.0000 0.0000 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 = 0.1667 0.2887-0.8165 ( 8301 PWs) bands (ev): -45.7540 -45.7540 -28.4861 -28.4861 -28.4738 -28.4738 -22.6635 -22.6635 -22.0303 -22.0303 -22.0296 -22.0296 -10.0186 -10.0186 -9.9343 -9.9343 -9.6248 -9.6248 -9.5822 -9.5822 -9.4197 -9.4197 -9.3731 -9.3731 -7.7735 -7.7735 -7.1108 -7.1108 -6.7707 -6.7707 -6.4879 -6.4879 -6.3800 -6.3800 -6.1006 -6.1006 2.8658 2.8658 4.7171 4.7171 5.0494 5.0494 5.3596 5.3596 5.7726 5.7726 6.5347 6.5347 6.6150 6.6150 6.6991 6.6991 7.1330 7.1330 7.5631 7.5631 7.9266 7.9266 8.0775 8.0775 8.6652 8.6652 8.8767 8.8767 9.0847 9.0847 9.0921 9.0921 9.2039 9.2039 9.9818 9.9818 13.9923 13.9923 14.3347 14.3347 14.5488 14.5488 15.8581 15.8581 16.6890 16.6890 16.8167 16.8167 17.2353 17.2413 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 0.0000 0.0000 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 = 0.1667 0.2887-0.6124 ( 8306 PWs) bands (ev): -45.7540 -45.7540 -28.4800 -28.4800 -28.4798 -28.4798 -22.6636 -22.6636 -22.0304 -22.0304 -22.0298 -22.0298 -10.0280 -10.0280 -9.9752 -9.9752 -9.6327 -9.6327 -9.6116 -9.6116 -9.3954 -9.3954 -9.3898 -9.3898 -7.6856 -7.6856 -6.9841 -6.9841 -6.7730 -6.7730 -6.6483 -6.6483 -6.3385 -6.3385 -6.0776 -6.0776 2.9023 2.9023 4.6067 4.6067 5.2403 5.2403 5.5425 5.5425 5.9647 5.9647 6.0137 6.0137 6.8399 6.8399 6.9645 6.9645 7.3105 7.3105 7.3751 7.3751 7.7735 7.7735 8.0212 8.0212 8.3310 8.3310 8.5972 8.5972 8.8309 8.8309 8.9739 8.9739 9.5784 9.5784 9.5903 9.5903 14.2246 14.2246 14.2474 14.2474 14.6589 14.6589 15.7712 15.7712 17.0371 17.0371 17.1115 17.1115 17.2392 17.2394 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 0.0000 0.0000 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 = 0.1667-0.6736 0.1361 ( 8307 PWs) bands (ev): -45.7540 -45.7540 -28.4831 -28.4831 -28.4769 -28.4769 -22.6635 -22.6635 -22.0303 -22.0303 -22.0297 -22.0297 -9.9815 -9.9815 -9.9252 -9.9252 -9.6239 -9.6239 -9.5883 -9.5883 -9.4346 -9.4346 -9.4117 -9.4117 -7.6918 -7.6918 -7.1267 -7.1267 -6.8019 -6.8019 -6.7880 -6.7880 -6.1300 -6.1300 -6.0702 -6.0702 3.1146 3.1146 4.5823 4.5823 4.8759 4.8759 5.1297 5.1297 5.8521 5.8521 6.6435 6.6435 6.6505 6.6505 6.8720 6.8720 7.0508 7.0508 7.3951 7.3951 7.5483 7.5483 8.0132 8.0132 9.0097 9.0097 9.0620 9.0620 9.0950 9.0950 9.2793 9.2793 9.3174 9.3174 9.8151 9.8151 14.0604 14.0604 14.3161 14.3161 14.3746 14.3746 16.2525 16.2525 16.8035 16.8035 16.8141 16.8141 17.0708 17.0708 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 0.0000 0.0000 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 = 0.1667-0.6736 0.3402 ( 8320 PWs) bands (ev): -45.7540 -45.7540 -28.4853 -28.4853 -28.4748 -28.4748 -22.6635 -22.6635 -22.0302 -22.0302 -22.0297 -22.0297 -9.9542 -9.9542 -9.9181 -9.9181 -9.6128 -9.6128 -9.5892 -9.5892 -9.4496 -9.4496 -9.4034 -9.4034 -7.7659 -7.7659 -7.1033 -7.1033 -6.8741 -6.8741 -6.6778 -6.6778 -6.2200 -6.2200 -6.0248 -6.0248 3.1398 3.1398 4.4735 4.4735 4.7366 4.7366 5.3075 5.3075 5.9784 5.9784 6.2292 6.2292 6.5607 6.5607 6.7742 6.7742 7.3101 7.3101 7.5042 7.5042 7.8740 7.8740 7.9303 7.9303 8.9351 8.9351 8.9593 8.9593 9.3375 9.3375 9.3626 9.3626 9.5111 9.5111 9.7441 9.7441 14.1342 14.1342 14.1897 14.1897 14.3069 14.3069 16.4533 16.4533 16.6921 16.6921 16.7306 16.7306 17.0996 17.0997 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 0.0000 0.0000 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 = 0.1667-0.6736 0.5443 ( 8301 PWs) bands (ev): -45.7540 -45.7540 -28.4861 -28.4861 -28.4738 -28.4738 -22.6635 -22.6635 -22.0303 -22.0303 -22.0296 -22.0296 -10.0186 -10.0186 -9.9343 -9.9343 -9.6248 -9.6248 -9.5822 -9.5822 -9.4197 -9.4197 -9.3731 -9.3731 -7.7735 -7.7735 -7.1108 -7.1108 -6.7707 -6.7707 -6.4879 -6.4879 -6.3800 -6.3800 -6.1006 -6.1006 2.8658 2.8658 4.7171 4.7171 5.0494 5.0494 5.3596 5.3596 5.7726 5.7726 6.5347 6.5347 6.6150 6.6150 6.6991 6.6991 7.1330 7.1330 7.5631 7.5631 7.9266 7.9266 8.0775 8.0775 8.6652 8.6652 8.8767 8.8767 9.0847 9.0847 9.0921 9.0921 9.2039 9.2039 9.9818 9.9818 13.9923 13.9923 14.3347 14.3347 14.5488 14.5488 15.8581 15.8581 16.6890 16.6890 16.8167 16.8168 17.2400 17.2418 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 0.0000 0.0000 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 = 0.1667-0.6736-0.4763 ( 8292 PWs) bands (ev): -45.7540 -45.7540 -28.4853 -28.4853 -28.4745 -28.4745 -22.6636 -22.6636 -22.0306 -22.0306 -22.0295 -22.0295 -10.1076 -10.1076 -9.9399 -9.9399 -9.6564 -9.6564 -9.5632 -9.5632 -9.3909 -9.3909 -9.3552 -9.3552 -7.7471 -7.7471 -7.0001 -7.0001 -6.6228 -6.6228 -6.5966 -6.5966 -6.3566 -6.3566 -6.2016 -6.2016 2.6442 2.6442 5.1134 5.1134 5.2906 5.2906 5.3628 5.3628 5.7290 5.7290 6.7874 6.7874 6.8109 6.8109 6.8949 6.8949 7.1039 7.1039 7.2955 7.2955 7.4625 7.4625 8.2781 8.2781 8.4688 8.4688 8.4900 8.4900 8.6595 8.6595 8.8091 8.8091 9.1720 9.1720 10.1165 10.1165 13.8618 13.8618 14.6358 14.6358 14.6721 14.6721 15.2886 15.2886 16.9286 16.9286 16.9566 16.9566 17.1491 17.1492 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 0.0000 0.0000 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 = 0.1667-0.6736-0.2722 ( 8294 PWs) bands (ev): -45.7540 -45.7540 -28.4831 -28.4831 -28.4767 -28.4767 -22.6636 -22.6636 -22.0306 -22.0306 -22.0296 -22.0296 -10.1017 -10.1017 -9.9678 -9.9678 -9.6579 -9.6579 -9.5833 -9.5833 -9.3812 -9.3812 -9.3634 -9.3634 -7.7212 -7.7212 -6.8417 -6.8417 -6.6447 -6.6447 -6.6395 -6.6395 -6.4648 -6.4648 -6.1539 -6.1539 2.6823 2.6823 4.8502 4.8502 5.2810 5.2810 5.8552 5.8552 5.8795 5.8795 6.4370 6.4370 6.5281 6.5281 7.0623 7.0623 7.0974 7.0974 7.5888 7.5888 7.8714 7.8714 7.9909 7.9909 8.0422 8.0422 8.3090 8.3090 8.7207 8.7207 8.8339 8.8339 9.0928 9.0928 9.9569 9.9569 14.0106 14.0106 14.5170 14.5170 14.7859 14.7859 15.3134 15.3134 17.1098 17.1098 17.2783 17.2793 17.2795 17.2796 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 0.0000 0.0000 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 = 0.1667-0.6736-0.0680 ( 8306 PWs) bands (ev): -45.7540 -45.7540 -28.4800 -28.4800 -28.4798 -28.4798 -22.6636 -22.6636 -22.0304 -22.0304 -22.0298 -22.0298 -10.0280 -10.0280 -9.9752 -9.9752 -9.6327 -9.6327 -9.6116 -9.6116 -9.3954 -9.3954 -9.3898 -9.3898 -7.6856 -7.6856 -6.9841 -6.9841 -6.7730 -6.7730 -6.6483 -6.6483 -6.3385 -6.3385 -6.0776 -6.0776 2.9023 2.9023 4.6067 4.6067 5.2403 5.2403 5.5425 5.5425 5.9647 5.9647 6.0137 6.0137 6.8399 6.8399 6.9645 6.9645 7.3105 7.3105 7.3751 7.3751 7.7735 7.7735 8.0212 8.0212 8.3310 8.3310 8.5972 8.5972 8.8309 8.8309 8.9739 8.9739 9.5784 9.5784 9.5903 9.5903 14.2246 14.2246 14.2474 14.2474 14.6589 14.6589 15.7712 15.7712 17.0371 17.0371 17.1114 17.1114 17.2392 17.2392 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 0.0000 0.0000 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 = 0.3333-0.5774 0.0000 ( 8312 PWs) bands (ev): -45.7540 -45.7540 -28.4800 -28.4800 -28.4798 -28.4798 -22.6636 -22.6636 -22.0304 -22.0304 -22.0298 -22.0298 -10.0447 -10.0447 -9.9520 -9.9520 -9.6587 -9.6587 -9.5913 -9.5913 -9.3990 -9.3990 -9.3869 -9.3869 -7.6890 -7.6890 -6.9822 -6.9822 -6.7842 -6.7842 -6.5863 -6.5863 -6.4132 -6.4132 -6.0523 -6.0523 2.8968 2.8968 4.8073 4.8073 4.9068 4.9068 5.7060 5.7060 5.7793 5.7793 6.4184 6.4184 6.5478 6.5478 6.7821 6.7821 7.4226 7.4226 7.6858 7.6858 7.8248 7.8248 7.9888 7.9888 8.1557 8.1557 8.3798 8.3798 8.9184 8.9184 9.2272 9.2272 9.2356 9.2356 9.7812 9.7812 14.0692 14.0692 14.4771 14.4771 14.5767 14.5767 15.7565 15.7565 16.9327 16.9327 17.1033 17.1033 17.2507 17.2507 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 0.0000 0.0000 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 = 0.3333-0.5774 0.2041 ( 8306 PWs) bands (ev): -45.7540 -45.7540 -28.4800 -28.4800 -28.4798 -28.4798 -22.6636 -22.6636 -22.0304 -22.0304 -22.0298 -22.0298 -10.0280 -10.0280 -9.9752 -9.9752 -9.6327 -9.6327 -9.6116 -9.6116 -9.3954 -9.3954 -9.3898 -9.3898 -7.6856 -7.6856 -6.9841 -6.9841 -6.7730 -6.7730 -6.6483 -6.6483 -6.3385 -6.3385 -6.0776 -6.0776 2.9023 2.9023 4.6067 4.6067 5.2403 5.2403 5.5425 5.5425 5.9647 5.9647 6.0137 6.0137 6.8399 6.8399 6.9645 6.9645 7.3105 7.3105 7.3751 7.3751 7.7735 7.7735 8.0212 8.0212 8.3310 8.3310 8.5972 8.5972 8.8309 8.8309 8.9739 8.9739 9.5784 9.5784 9.5903 9.5903 14.2246 14.2246 14.2474 14.2474 14.6589 14.6589 15.7712 15.7712 17.0371 17.0371 17.1114 17.1114 17.2392 17.2392 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 0.0000 0.0000 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 11.3923 ev ! total energy = -472.67526075 Ry Harris-Foulkes estimate = -472.67526076 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -112.56334122 Ry hartree contribution = 99.35527101 Ry xc contribution = -90.63518739 Ry ewald contribution = -368.83200315 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file Ca2TiSiO6.save init_run : 3.25s CPU 3.68s WALL ( 1 calls) electrons : 285.89s CPU 292.36s WALL ( 1 calls) Called by init_run: wfcinit : 2.96s CPU 3.05s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 248.86s CPU 254.42s WALL ( 25 calls) sum_band : 34.73s CPU 35.05s WALL ( 25 calls) v_of_rho : 0.11s CPU 0.13s WALL ( 26 calls) v_h : 0.01s CPU 0.01s WALL ( 26 calls) v_xc : 0.10s CPU 0.12s WALL ( 26 calls) newd : 2.00s CPU 2.02s WALL ( 26 calls) mix_rho : 0.14s CPU 0.14s WALL ( 25 calls) Called by c_bands: init_us_2 : 0.87s CPU 0.89s WALL ( 1632 calls) cegterg : 239.25s CPU 241.33s WALL ( 800 calls) Called by sum_band: sum_band:bec : 3.40s CPU 3.40s WALL ( 800 calls) addusdens : 1.24s CPU 1.23s WALL ( 25 calls) Called by *egterg: h_psi : 150.80s CPU 152.20s WALL ( 4008 calls) s_psi : 8.50s CPU 8.52s WALL ( 4008 calls) g_psi : 0.35s CPU 0.33s WALL ( 3176 calls) cdiaghg : 53.76s CPU 54.44s WALL ( 3976 calls) cegterg:over : 9.37s CPU 9.35s WALL ( 3176 calls) cegterg:upda : 8.44s CPU 8.50s WALL ( 3176 calls) cegterg:last : 3.31s CPU 3.33s WALL ( 860 calls) cdiaghg:chol : 3.37s CPU 3.22s WALL ( 3976 calls) cdiaghg:inve : 2.14s CPU 2.25s WALL ( 3976 calls) cdiaghg:para : 4.16s CPU 4.18s WALL ( 7952 calls) Called by h_psi: h_psi:vloc : 130.36s CPU 131.58s WALL ( 4008 calls) h_psi:vnl : 19.91s CPU 20.07s WALL ( 4008 calls) add_vuspsi : 10.49s CPU 10.52s WALL ( 4008 calls) General routines calbec : 12.76s CPU 12.96s WALL ( 4808 calls) fft : 0.25s CPU 0.28s WALL ( 790 calls) ffts : 0.04s CPU 0.07s WALL ( 204 calls) fftw : 146.80s CPU 148.27s WALL ( 875344 calls) interpolate : 0.14s CPU 0.14s WALL ( 204 calls) Parallel routines fft_scatter : 46.64s CPU 47.56s WALL ( 876338 calls) PWSCF : 4m54.82s CPU 5m 7.08s WALL This run was terminated on: 16:38: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=