Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:58 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per 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 150 96 26 7283 3705 532 Max 152 97 27 7285 3729 534 Sum 5413 3463 955 262195 133763 19195 bravais-lattice index = 14 lattice parameter (alat) = 11.0155 a.u. unit-cell volume = 945.1550 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 106.00 number of Kohn-Sham states= 128 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.015546 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 262195 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 133763 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.83 Mb ( 936, 128) NL pseudopotentials 1.97 Mb ( 468, 276) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.06 Mb ( 7284) G-vector shells 0.01 Mb ( 1217) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.31 Mb ( 936, 512) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 1.08 Mb ( 276, 2, 128) Arrays for rho mixing 2.97 Mb ( 24300, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 105.98714, renormalised to 106.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 94.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 20.5 secs total energy = -868.98395351 Ry Harris-Foulkes estimate = -873.22307175 Ry estimated scf accuracy < 5.29809773 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 4.9 total cpu time spent up to now is 44.7 secs total energy = -858.68776650 Ry Harris-Foulkes estimate = -882.83373974 Ry estimated scf accuracy < 117.26177463 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 5.0 total cpu time spent up to now is 68.5 secs total energy = -872.40228606 Ry Harris-Foulkes estimate = -872.78495949 Ry estimated scf accuracy < 1.66062160 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.0 total cpu time spent up to now is 80.7 secs total energy = -872.21840282 Ry Harris-Foulkes estimate = -872.45088296 Ry estimated scf accuracy < 0.78785310 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 4.9 total cpu time spent up to now is 97.9 secs total energy = -872.30707529 Ry Harris-Foulkes estimate = -872.41174510 Ry estimated scf accuracy < 2.98762461 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-04, avg # of iterations = 1.0 total cpu time spent up to now is 109.4 secs total energy = -872.35202470 Ry Harris-Foulkes estimate = -872.36247850 Ry estimated scf accuracy < 0.08654667 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.16E-05, avg # of iterations = 4.9 total cpu time spent up to now is 124.8 secs total energy = -872.35973268 Ry Harris-Foulkes estimate = -872.36433134 Ry estimated scf accuracy < 0.03613866 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-05, avg # of iterations = 1.5 total cpu time spent up to now is 136.5 secs total energy = -872.35366024 Ry Harris-Foulkes estimate = -872.36078122 Ry estimated scf accuracy < 0.02971358 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.2 total cpu time spent up to now is 149.2 secs total energy = -872.35330966 Ry Harris-Foulkes estimate = -872.35570014 Ry estimated scf accuracy < 0.01341841 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 2.8 total cpu time spent up to now is 162.7 secs total energy = -872.35403892 Ry Harris-Foulkes estimate = -872.35452714 Ry estimated scf accuracy < 0.00487453 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 6.3 total cpu time spent up to now is 179.3 secs total energy = -872.35428745 Ry Harris-Foulkes estimate = -872.35463413 Ry estimated scf accuracy < 0.00142196 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.34E-06, avg # of iterations = 8.8 total cpu time spent up to now is 198.1 secs total energy = -872.35449270 Ry Harris-Foulkes estimate = -872.35451889 Ry estimated scf accuracy < 0.00006268 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-08, avg # of iterations = 6.2 total cpu time spent up to now is 220.9 secs total energy = -872.35453067 Ry Harris-Foulkes estimate = -872.35453523 Ry estimated scf accuracy < 0.00002630 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 1.2 total cpu time spent up to now is 232.4 secs total energy = -872.35452790 Ry Harris-Foulkes estimate = -872.35453139 Ry estimated scf accuracy < 0.00001484 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 4.2 total cpu time spent up to now is 248.5 secs total energy = -872.35453087 Ry Harris-Foulkes estimate = -872.35453120 Ry estimated scf accuracy < 0.00000330 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 260.6 secs total energy = -872.35453087 Ry Harris-Foulkes estimate = -872.35453105 Ry estimated scf accuracy < 0.00000094 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.86E-10, avg # of iterations = 2.7 total cpu time spent up to now is 274.3 secs total energy = -872.35453093 Ry Harris-Foulkes estimate = -872.35453098 Ry estimated scf accuracy < 0.00000046 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-10, avg # of iterations = 3.3 total cpu time spent up to now is 287.2 secs total energy = -872.35453094 Ry Harris-Foulkes estimate = -872.35453095 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-11, avg # of iterations = 4.9 total cpu time spent up to now is 308.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16625 PWs) bands (ev): -55.2645 -55.2645 -55.2136 -55.2136 -55.2136 -55.2136 -55.2136 -55.2136 -34.5104 -34.5104 -34.5084 -34.5084 -29.8714 -29.8714 -29.7130 -29.7130 -29.7130 -29.7130 -29.5595 -29.5595 -29.0154 -29.0154 -28.9372 -28.9372 -28.8361 -28.8361 -28.8361 -28.8361 -28.6992 -28.6992 -28.6992 -28.6992 -28.6110 -28.6110 -28.6110 -28.6110 -10.1325 -10.1325 -9.0162 -9.0162 -9.0162 -9.0162 -9.0162 -9.0162 -8.6464 -8.6464 -8.4972 -8.4972 -8.4972 -8.4972 -8.4945 -8.4945 2.2894 2.2894 2.9000 2.9000 2.9000 2.9000 2.9027 2.9027 4.1964 4.1964 4.1964 4.1964 4.3305 4.3305 4.3662 4.3662 4.3662 4.3662 4.9533 4.9533 4.9620 4.9620 4.9620 4.9620 5.5361 5.5361 5.5461 5.5461 5.5461 5.5461 6.0754 6.0754 6.0754 6.0754 6.1021 6.1021 6.5142 6.5142 6.5441 6.5441 6.5442 6.5442 7.2657 7.2657 7.3086 7.3086 7.3086 7.3086 9.2649 9.2649 9.2649 9.2649 10.3699 10.3699 10.3699 10.3699 10.3830 10.3830 10.5709 10.5709 11.1674 11.1674 11.1674 11.1674 11.1786 11.1786 11.2876 11.2876 11.3028 11.3028 11.3028 11.3028 13.6077 13.6077 13.6092 13.6137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1974 0.1974 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 16670 PWs) bands (ev): -55.2610 -55.2610 -55.2171 -55.2171 -55.2136 -55.2136 -55.2136 -55.2136 -34.5103 -34.5103 -34.5086 -34.5086 -29.8531 -29.8531 -29.7113 -29.7113 -29.7091 -29.7091 -29.5717 -29.5717 -29.0068 -29.0068 -28.9364 -28.9364 -28.8471 -28.8471 -28.8294 -28.8294 -28.7093 -28.7093 -28.6958 -28.6958 -28.6233 -28.6233 -28.6122 -28.6122 -10.0335 -10.0335 -9.0277 -9.0277 -8.9810 -8.9810 -8.9796 -8.9796 -8.7269 -8.7269 -8.5359 -8.5359 -8.5330 -8.5330 -8.5292 -8.5292 2.4638 2.4638 3.0810 3.0810 3.0824 3.0824 3.1895 3.1895 4.1873 4.1873 4.1886 4.1886 4.2497 4.2497 4.2503 4.2503 4.2597 4.2597 4.8870 4.8870 4.9077 4.9077 4.9121 4.9121 5.4393 5.4393 5.6048 5.6048 5.6082 5.6082 5.9321 5.9321 5.9873 5.9873 6.0069 6.0069 6.4184 6.4184 6.4405 6.4405 6.6437 6.6437 6.7914 6.7914 7.2222 7.2222 7.2493 7.2493 9.5270 9.5270 9.5287 9.5287 10.4324 10.4324 10.4378 10.4378 10.4759 10.4759 10.6076 10.6076 11.1159 11.1159 11.1287 11.1287 11.1701 11.1701 11.2607 11.2607 11.2739 11.2739 11.3047 11.3047 13.5112 13.5112 13.5150 13.5151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9962 0.9962 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 16721 PWs) bands (ev): -55.2535 -55.2535 -55.2247 -55.2247 -55.2136 -55.2136 -55.2136 -55.2136 -34.5101 -34.5101 -34.5089 -34.5089 -29.8200 -29.8200 -29.7086 -29.7086 -29.6992 -29.6992 -29.5984 -29.5984 -28.9935 -28.9935 -28.9204 -28.9204 -28.8802 -28.8802 -28.8176 -28.8176 -28.7244 -28.7244 -28.6840 -28.6840 -28.6507 -28.6507 -28.6140 -28.6140 -9.8158 -9.8158 -9.1050 -9.1050 -8.9077 -8.9077 -8.9009 -8.9009 -8.8896 -8.8896 -8.6181 -8.6181 -8.6105 -8.6105 -8.5480 -8.5480 2.8438 2.8438 3.5022 3.5022 3.5031 3.5031 3.9122 3.9122 3.9939 3.9939 4.0537 4.0537 4.0572 4.0572 4.1500 4.1500 4.1564 4.1564 4.7871 4.7871 4.8939 4.8939 4.8959 4.8959 5.2175 5.2175 5.2207 5.2207 5.2308 5.2308 5.6052 5.6052 5.9798 5.9798 6.0337 6.0337 6.0425 6.0425 6.4445 6.4445 6.4613 6.4613 6.8066 6.8066 7.1413 7.1413 7.1677 7.1677 9.9023 9.9023 9.9066 9.9066 10.5751 10.5751 10.5890 10.5890 10.5900 10.5900 10.6779 10.6779 10.9431 10.9431 10.9637 10.9637 11.1680 11.1680 11.2489 11.2489 11.2589 11.2589 11.3031 11.3031 13.3230 13.3230 13.3247 13.3247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1526 0.1526 0.0609 0.0609 0.0569 0.0569 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 16670 PWs) bands (ev): -55.2610 -55.2610 -55.2171 -55.2171 -55.2136 -55.2136 -55.2136 -55.2136 -34.5103 -34.5103 -34.5086 -34.5086 -29.8531 -29.8531 -29.7113 -29.7113 -29.7091 -29.7091 -29.5717 -29.5717 -29.0068 -29.0068 -28.9364 -28.9364 -28.8471 -28.8471 -28.8295 -28.8295 -28.7093 -28.7093 -28.6958 -28.6958 -28.6233 -28.6233 -28.6122 -28.6122 -10.0335 -10.0335 -9.0277 -9.0277 -8.9810 -8.9810 -8.9796 -8.9796 -8.7269 -8.7269 -8.5359 -8.5359 -8.5330 -8.5330 -8.5292 -8.5292 2.4638 2.4638 3.0810 3.0810 3.0824 3.0824 3.1895 3.1895 4.1873 4.1873 4.1886 4.1886 4.2497 4.2497 4.2503 4.2503 4.2597 4.2597 4.8870 4.8870 4.9077 4.9077 4.9121 4.9121 5.4393 5.4393 5.6048 5.6048 5.6082 5.6082 5.9321 5.9321 5.9873 5.9873 6.0069 6.0069 6.4184 6.4184 6.4405 6.4405 6.6437 6.6437 6.7914 6.7914 7.2222 7.2222 7.2493 7.2493 9.5270 9.5270 9.5287 9.5287 10.4324 10.4324 10.4378 10.4378 10.4759 10.4759 10.6076 10.6076 11.1159 11.1159 11.1287 11.1287 11.1701 11.1701 11.2607 11.2607 11.2739 11.2739 11.3047 11.3047 13.5112 13.5112 13.5150 13.5150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.9962 0.9962 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 16689 PWs) bands (ev): -55.2597 -55.2597 -55.2184 -55.2184 -55.2136 -55.2136 -55.2136 -55.2136 -34.5103 -34.5103 -34.5086 -34.5086 -29.8460 -29.8460 -29.7177 -29.7177 -29.7014 -29.7014 -29.5761 -29.5761 -29.0031 -29.0031 -28.9382 -28.9382 -28.8399 -28.8399 -28.8371 -28.8371 -28.7055 -28.7055 -28.7021 -28.7021 -28.6202 -28.6202 -28.6192 -28.6192 -9.9983 -9.9983 -9.0418 -9.0418 -8.9668 -8.9668 -8.9665 -8.9665 -8.7239 -8.7239 -8.5552 -8.5552 -8.5533 -8.5533 -8.5510 -8.5510 2.5217 2.5217 3.1447 3.1447 3.1929 3.1929 3.1951 3.1951 4.0809 4.0809 4.1078 4.1078 4.2604 4.2604 4.2683 4.2683 4.4253 4.4253 4.8119 4.8119 4.8144 4.8144 4.9681 4.9681 5.4975 5.4975 5.5002 5.5002 5.8458 5.8458 5.8675 5.8675 5.9514 5.9514 5.9679 5.9679 6.1589 6.1589 6.5316 6.5316 6.5514 6.5514 6.8788 6.8788 7.1102 7.1102 7.1342 7.1342 9.5603 9.5603 9.6668 9.6668 10.3688 10.3688 10.5140 10.5140 10.5211 10.5211 10.6318 10.6318 11.1033 11.1033 11.1565 11.1565 11.1677 11.1677 11.2125 11.2125 11.3001 11.3001 11.3036 11.3036 13.3138 13.3138 13.3741 13.3741 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9414 0.9414 0.9048 0.9048 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 16682 PWs) bands (ev): -55.2528 -55.2528 -55.2254 -55.2254 -55.2136 -55.2136 -55.2136 -55.2136 -34.5100 -34.5100 -34.5089 -34.5089 -29.8142 -29.8142 -29.7220 -29.7220 -29.6880 -29.6880 -29.6003 -29.6003 -28.9898 -28.9898 -28.9320 -28.9320 -28.8654 -28.8654 -28.8248 -28.8248 -28.7200 -28.7200 -28.6918 -28.6918 -28.6432 -28.6432 -28.6197 -28.6197 -9.8035 -9.8035 -9.1212 -9.1212 -8.9079 -8.9079 -8.8968 -8.8968 -8.8350 -8.8350 -8.6269 -8.6269 -8.6196 -8.6196 -8.5876 -8.5876 2.8455 2.8455 3.4517 3.4517 3.5480 3.5480 3.6852 3.6852 3.9373 3.9373 4.0379 4.0379 4.1352 4.1352 4.2515 4.2515 4.3272 4.3272 4.7460 4.7460 4.7491 4.7491 4.9391 4.9391 5.3276 5.3276 5.3567 5.3567 5.4535 5.4535 5.7817 5.7817 5.7982 5.7982 5.9852 5.9852 6.1495 6.1495 6.2310 6.2310 6.6023 6.6023 6.6235 6.6235 6.9698 6.9698 7.0465 7.0465 9.9105 9.9105 10.0317 10.0317 10.4260 10.4260 10.6234 10.6234 10.6393 10.6393 10.7064 10.7064 10.9598 10.9598 11.0331 11.0331 11.1763 11.1763 11.2371 11.2371 11.2982 11.2982 11.3198 11.3198 13.0893 13.0893 13.1494 13.1494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0052 0.0052 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 16677 PWs) bands (ev): -55.2489 -55.2489 -55.2293 -55.2293 -55.2136 -55.2136 -55.2136 -55.2136 -34.5099 -34.5099 -34.5090 -34.5090 -29.8005 -29.8005 -29.7218 -29.7218 -29.6827 -29.6827 -29.6132 -29.6132 -28.9874 -28.9874 -28.9098 -28.9098 -28.8946 -28.8946 -28.8177 -28.8177 -28.7265 -28.7265 -28.6759 -28.6759 -28.6637 -28.6637 -28.6192 -28.6192 -9.6880 -9.6880 -9.1970 -9.1970 -8.8918 -8.8918 -8.8806 -8.8806 -8.8600 -8.8600 -8.6615 -8.6615 -8.6502 -8.6502 -8.5854 -8.5854 3.0525 3.0525 3.7153 3.7153 3.7355 3.7355 3.8533 3.8533 3.9116 3.9116 3.9720 3.9720 4.0445 4.0445 4.2048 4.2048 4.3534 4.3534 4.6762 4.6762 4.7380 4.7380 4.8798 4.8798 4.9300 4.9300 5.2668 5.2668 5.3146 5.3146 5.8025 5.8025 5.8976 5.8976 5.9319 5.9319 6.0096 6.0096 6.3899 6.3899 6.4061 6.4061 6.6993 6.6993 6.8268 6.8268 7.0711 7.0711 10.0695 10.0695 10.1729 10.1729 10.5944 10.5944 10.6088 10.6088 10.6444 10.6444 10.7279 10.7279 10.8679 10.8679 10.9108 10.9108 11.1932 11.1932 11.2550 11.2550 11.2967 11.2967 11.3283 11.3283 13.1413 13.1413 13.2211 13.2211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0418 0.0418 0.0149 0.0149 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 16672 PWs) bands (ev): -55.2557 -55.2557 -55.2224 -55.2224 -55.2136 -55.2136 -55.2136 -55.2136 -34.5101 -34.5101 -34.5088 -34.5088 -29.8278 -29.8278 -29.7160 -29.7160 -29.6971 -29.6971 -29.5900 -29.5900 -28.9960 -28.9960 -28.9317 -28.9317 -28.8626 -28.8626 -28.8237 -28.8237 -28.7188 -28.7188 -28.6909 -28.6909 -28.6388 -28.6388 -28.6160 -28.6160 -9.8857 -9.8857 -9.0657 -9.0657 -8.9367 -8.9367 -8.9291 -8.9291 -8.8229 -8.8229 -8.6043 -8.6043 -8.5864 -8.5864 -8.5522 -8.5522 2.7158 2.7158 3.3195 3.3195 3.4830 3.4830 3.4995 3.4995 4.0429 4.0429 4.1083 4.1083 4.1541 4.1541 4.1569 4.1569 4.2513 4.2513 4.8136 4.8136 4.8279 4.8279 4.8733 4.8733 5.2049 5.2049 5.6253 5.6253 5.7103 5.7103 5.7735 5.7735 5.8160 5.8160 5.9391 5.9391 6.1211 6.1211 6.5050 6.5050 6.5653 6.5653 6.6423 6.6423 6.9261 6.9261 7.1932 7.1932 9.8211 9.8211 9.8563 9.8563 10.4535 10.4535 10.5681 10.5681 10.5784 10.5784 10.6598 10.6598 10.9918 10.9918 11.0695 11.0695 11.1774 11.1774 11.2181 11.2181 11.3031 11.3031 11.3101 11.3101 13.3288 13.3288 13.3912 13.3913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.2322 0.2322 0.1239 0.1239 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 16721 PWs) bands (ev): -55.2535 -55.2535 -55.2246 -55.2246 -55.2136 -55.2136 -55.2136 -55.2136 -34.5101 -34.5101 -34.5089 -34.5089 -29.8200 -29.8200 -29.7086 -29.7086 -29.6992 -29.6992 -29.5984 -29.5984 -28.9935 -28.9935 -28.9204 -28.9204 -28.8802 -28.8802 -28.8176 -28.8176 -28.7244 -28.7244 -28.6839 -28.6839 -28.6507 -28.6507 -28.6140 -28.6140 -9.8158 -9.8158 -9.1050 -9.1050 -8.9077 -8.9077 -8.9010 -8.9010 -8.8896 -8.8896 -8.6181 -8.6181 -8.6105 -8.6105 -8.5480 -8.5480 2.8438 2.8438 3.5022 3.5022 3.5031 3.5031 3.9122 3.9122 3.9939 3.9939 4.0537 4.0537 4.0572 4.0572 4.1500 4.1500 4.1564 4.1564 4.7871 4.7871 4.8939 4.8939 4.8959 4.8959 5.2175 5.2175 5.2207 5.2207 5.2308 5.2308 5.6052 5.6052 5.9798 5.9798 6.0337 6.0337 6.0425 6.0425 6.4445 6.4445 6.4613 6.4613 6.8066 6.8066 7.1413 7.1413 7.1677 7.1677 9.9023 9.9023 9.9065 9.9065 10.5751 10.5751 10.5890 10.5890 10.5900 10.5900 10.6779 10.6779 10.9431 10.9431 10.9637 10.9637 11.1680 11.1680 11.2489 11.2489 11.2589 11.2589 11.3031 11.3031 13.3230 13.3230 13.3248 13.3248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1526 0.1526 0.0609 0.0609 0.0569 0.0569 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 16682 PWs) bands (ev): -55.2528 -55.2528 -55.2254 -55.2254 -55.2136 -55.2136 -55.2136 -55.2136 -34.5100 -34.5100 -34.5089 -34.5089 -29.8142 -29.8142 -29.7220 -29.7220 -29.6880 -29.6880 -29.6003 -29.6003 -28.9898 -28.9898 -28.9320 -28.9320 -28.8654 -28.8654 -28.8248 -28.8248 -28.7200 -28.7200 -28.6918 -28.6918 -28.6431 -28.6431 -28.6198 -28.6198 -9.8035 -9.8035 -9.1212 -9.1212 -8.9079 -8.9079 -8.8968 -8.8968 -8.8350 -8.8350 -8.6269 -8.6269 -8.6196 -8.6196 -8.5876 -8.5876 2.8455 2.8455 3.4517 3.4517 3.5480 3.5480 3.6852 3.6852 3.9373 3.9373 4.0379 4.0379 4.1352 4.1352 4.2515 4.2515 4.3272 4.3272 4.7460 4.7460 4.7491 4.7491 4.9391 4.9391 5.3277 5.3277 5.3567 5.3567 5.4535 5.4535 5.7817 5.7817 5.7982 5.7982 5.9852 5.9852 6.1495 6.1495 6.2310 6.2310 6.6023 6.6023 6.6235 6.6235 6.9698 6.9698 7.0465 7.0465 9.9105 9.9105 10.0317 10.0317 10.4260 10.4260 10.6234 10.6234 10.6393 10.6393 10.7064 10.7064 10.9599 10.9599 11.0331 11.0331 11.1763 11.1763 11.2371 11.2371 11.2982 11.2982 11.3198 11.3198 13.0893 13.0893 13.1494 13.1494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0052 0.0052 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 16693 PWs) bands (ev): -55.2470 -55.2470 -55.2312 -55.2312 -55.2136 -55.2136 -55.2136 -55.2136 -34.5098 -34.5098 -34.5091 -34.5091 -29.7879 -29.7879 -29.7389 -29.7389 -29.6688 -29.6688 -29.6202 -29.6202 -28.9732 -28.9732 -28.9469 -28.9469 -28.8468 -28.8468 -28.8433 -28.8433 -28.7108 -28.7108 -28.7069 -28.7069 -28.6358 -28.6358 -28.6345 -28.6345 -9.6522 -9.6522 -9.2540 -9.2540 -8.8420 -8.8420 -8.8412 -8.8412 -8.7752 -8.7752 -8.6876 -8.6876 -8.6874 -8.6874 -8.6798 -8.6798 3.0423 3.0423 3.3920 3.3920 3.7480 3.7480 3.7501 3.7501 3.9256 3.9256 3.9430 3.9430 4.3183 4.3183 4.4294 4.4294 4.5190 4.5190 4.7319 4.7319 4.7321 4.7321 5.0745 5.0745 5.1673 5.1673 5.3694 5.3694 5.3760 5.3760 5.5130 5.5130 5.6021 5.6021 5.6048 5.6048 6.1826 6.1826 6.4091 6.4091 6.4253 6.4253 6.4381 6.4381 6.9602 6.9602 6.9693 6.9693 10.0100 10.0100 10.2815 10.2815 10.3608 10.3608 10.7035 10.7035 10.7051 10.7051 10.8412 10.8412 10.8702 10.8702 11.0723 11.0723 11.1924 11.1924 11.1944 11.1944 11.3456 11.3456 11.3456 11.3456 12.7524 12.7524 12.7731 12.7731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 16722 PWs) bands (ev): -55.2415 -55.2415 -55.2367 -55.2367 -55.2136 -55.2136 -55.2136 -55.2136 -34.5096 -34.5096 -34.5094 -34.5094 -29.7736 -29.7736 -29.7443 -29.7443 -29.6600 -29.6600 -29.6341 -29.6341 -28.9761 -28.9761 -28.9306 -28.9306 -28.8759 -28.8759 -28.8261 -28.8261 -28.7226 -28.7226 -28.6889 -28.6889 -28.6553 -28.6553 -28.6276 -28.6276 -9.4982 -9.4982 -9.3803 -9.3803 -8.8412 -8.8412 -8.8273 -8.8273 -8.7920 -8.7920 -8.7353 -8.7353 -8.6891 -8.6891 -8.6659 -8.6659 3.2944 3.2944 3.3857 3.3857 3.7694 3.7694 3.8511 3.8511 3.9300 3.9300 4.0960 4.0960 4.2913 4.2913 4.3798 4.3798 4.5389 4.5389 4.5629 4.5629 4.7866 4.7866 4.9767 4.9767 5.0214 5.0214 5.1396 5.1396 5.1537 5.1537 5.5411 5.5411 5.6621 5.6621 5.9737 5.9737 6.1557 6.1557 6.3649 6.3649 6.3864 6.3864 6.5039 6.5039 6.6652 6.6652 6.9760 6.9760 10.1809 10.1809 10.3393 10.3393 10.5506 10.5506 10.6004 10.6004 10.7180 10.7180 10.7981 10.7981 10.8698 10.8698 10.9405 10.9405 11.2048 11.2048 11.2778 11.2778 11.3268 11.3268 11.3565 11.3565 12.8006 12.8006 12.8120 12.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5210 0.5210 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 16677 PWs) bands (ev): -55.2489 -55.2489 -55.2293 -55.2293 -55.2136 -55.2136 -55.2136 -55.2136 -34.5099 -34.5099 -34.5090 -34.5090 -29.8005 -29.8005 -29.7218 -29.7218 -29.6827 -29.6827 -29.6132 -29.6132 -28.9874 -28.9874 -28.9097 -28.9097 -28.8946 -28.8946 -28.8177 -28.8177 -28.7266 -28.7266 -28.6759 -28.6759 -28.6637 -28.6637 -28.6192 -28.6192 -9.6880 -9.6880 -9.1970 -9.1970 -8.8918 -8.8918 -8.8806 -8.8806 -8.8600 -8.8600 -8.6615 -8.6615 -8.6502 -8.6502 -8.5853 -8.5853 3.0525 3.0525 3.7153 3.7153 3.7355 3.7355 3.8533 3.8533 3.9116 3.9116 3.9720 3.9720 4.0445 4.0445 4.2047 4.2047 4.3534 4.3534 4.6762 4.6762 4.7380 4.7380 4.8798 4.8798 4.9300 4.9300 5.2668 5.2668 5.3146 5.3146 5.8025 5.8025 5.8976 5.8976 5.9319 5.9319 6.0096 6.0096 6.3899 6.3899 6.4061 6.4061 6.6993 6.6993 6.8268 6.8268 7.0711 7.0711 10.0695 10.0695 10.1729 10.1729 10.5944 10.5944 10.6088 10.6088 10.6444 10.6444 10.7279 10.7279 10.8679 10.8679 10.9108 10.9108 11.1932 11.1932 11.2550 11.2550 11.2967 11.2967 11.3283 11.3283 13.1413 13.1413 13.2211 13.2211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0418 0.0418 0.0149 0.0149 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 16682 PWs) bands (ev): -55.2528 -55.2528 -55.2254 -55.2254 -55.2136 -55.2136 -55.2136 -55.2136 -34.5100 -34.5100 -34.5089 -34.5089 -29.8142 -29.8142 -29.7220 -29.7220 -29.6880 -29.6880 -29.6003 -29.6003 -28.9898 -28.9898 -28.9320 -28.9320 -28.8654 -28.8654 -28.8248 -28.8248 -28.7200 -28.7200 -28.6918 -28.6918 -28.6431 -28.6431 -28.6198 -28.6198 -9.8035 -9.8035 -9.1212 -9.1212 -8.9079 -8.9079 -8.8968 -8.8968 -8.8350 -8.8350 -8.6269 -8.6269 -8.6196 -8.6196 -8.5876 -8.5876 2.8455 2.8455 3.4517 3.4517 3.5480 3.5480 3.6852 3.6852 3.9373 3.9373 4.0379 4.0379 4.1352 4.1352 4.2515 4.2515 4.3272 4.3272 4.7461 4.7461 4.7491 4.7491 4.9391 4.9391 5.3276 5.3276 5.3567 5.3567 5.4535 5.4535 5.7817 5.7817 5.7982 5.7982 5.9852 5.9852 6.1495 6.1495 6.2310 6.2310 6.6023 6.6023 6.6235 6.6235 6.9698 6.9698 7.0465 7.0465 9.9105 9.9105 10.0317 10.0317 10.4260 10.4260 10.6234 10.6234 10.6393 10.6393 10.7064 10.7064 10.9599 10.9599 11.0331 11.0331 11.1763 11.1763 11.2371 11.2371 11.2982 11.2982 11.3198 11.3198 13.0893 13.0893 13.1494 13.1494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0052 0.0052 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16672 PWs) bands (ev): -55.2557 -55.2557 -55.2224 -55.2224 -55.2136 -55.2136 -55.2136 -55.2136 -34.5101 -34.5101 -34.5088 -34.5088 -29.8279 -29.8279 -29.7160 -29.7160 -29.6971 -29.6971 -29.5900 -29.5900 -28.9960 -28.9960 -28.9317 -28.9317 -28.8626 -28.8626 -28.8237 -28.8237 -28.7188 -28.7188 -28.6909 -28.6909 -28.6388 -28.6388 -28.6160 -28.6160 -9.8857 -9.8857 -9.0657 -9.0657 -8.9367 -8.9367 -8.9291 -8.9291 -8.8229 -8.8229 -8.6043 -8.6043 -8.5864 -8.5864 -8.5522 -8.5522 2.7158 2.7158 3.3195 3.3195 3.4830 3.4830 3.4995 3.4995 4.0429 4.0429 4.1083 4.1083 4.1541 4.1541 4.1569 4.1569 4.2513 4.2513 4.8136 4.8136 4.8279 4.8279 4.8733 4.8733 5.2049 5.2049 5.6253 5.6253 5.7103 5.7103 5.7735 5.7735 5.8160 5.8160 5.9391 5.9391 6.1211 6.1211 6.5050 6.5050 6.5653 6.5653 6.6423 6.6423 6.9261 6.9261 7.1932 7.1932 9.8211 9.8211 9.8563 9.8563 10.4535 10.4535 10.5681 10.5681 10.5784 10.5784 10.6598 10.6598 10.9918 10.9918 11.0695 11.0695 11.1774 11.1774 11.2181 11.2181 11.3031 11.3031 11.3101 11.3101 13.3289 13.3289 13.3912 13.3912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.2322 0.2322 0.1239 0.1239 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 16671 PWs) bands (ev): -55.2454 -55.2454 -55.2327 -55.2327 -55.2136 -55.2136 -55.2136 -55.2136 -34.5097 -34.5097 -34.5092 -34.5092 -29.7858 -29.7858 -29.7341 -29.7341 -29.6711 -29.6711 -29.6233 -29.6233 -28.9819 -28.9819 -28.9206 -28.9206 -28.8847 -28.8847 -28.8217 -28.8217 -28.7249 -28.7249 -28.6816 -28.6816 -28.6601 -28.6601 -28.6243 -28.6243 -9.6016 -9.6016 -9.2750 -9.2750 -8.8699 -8.8699 -8.8559 -8.8559 -8.8268 -8.8268 -8.6995 -8.6995 -8.6658 -8.6658 -8.6291 -8.6291 3.1658 3.1658 3.6111 3.6111 3.7136 3.7136 3.8637 3.8637 3.9085 3.9085 4.0286 4.0286 4.2353 4.2353 4.2634 4.2634 4.3252 4.3252 4.6929 4.6929 4.7628 4.7628 4.8600 4.8600 4.9476 4.9476 5.2816 5.2816 5.3543 5.3543 5.5362 5.5362 5.8582 5.8582 6.0421 6.0421 6.1836 6.1836 6.1982 6.1982 6.4648 6.4648 6.5936 6.5936 6.7553 6.7553 6.8327 6.8327 10.2128 10.2128 10.3104 10.3104 10.4381 10.4381 10.6342 10.6342 10.7259 10.7259 10.7719 10.7719 10.8290 10.8290 10.9298 10.9298 11.2431 11.2431 11.2579 11.2579 11.3244 11.3244 11.3293 11.3293 12.9457 12.9457 12.9973 12.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 16677 PWs) bands (ev): -55.2489 -55.2489 -55.2293 -55.2293 -55.2136 -55.2136 -55.2136 -55.2136 -34.5099 -34.5099 -34.5090 -34.5090 -29.8005 -29.8005 -29.7218 -29.7218 -29.6827 -29.6827 -29.6132 -29.6132 -28.9874 -28.9874 -28.9097 -28.9097 -28.8946 -28.8946 -28.8177 -28.8177 -28.7266 -28.7266 -28.6759 -28.6759 -28.6637 -28.6637 -28.6192 -28.6192 -9.6880 -9.6880 -9.1970 -9.1970 -8.8918 -8.8918 -8.8806 -8.8806 -8.8600 -8.8600 -8.6615 -8.6615 -8.6502 -8.6502 -8.5853 -8.5853 3.0525 3.0525 3.7153 3.7153 3.7355 3.7355 3.8533 3.8533 3.9116 3.9116 3.9720 3.9720 4.0445 4.0445 4.2047 4.2047 4.3534 4.3534 4.6762 4.6762 4.7380 4.7380 4.8798 4.8798 4.9300 4.9300 5.2668 5.2668 5.3146 5.3146 5.8025 5.8025 5.8976 5.8976 5.9319 5.9319 6.0096 6.0096 6.3899 6.3899 6.4061 6.4061 6.6993 6.6993 6.8268 6.8268 7.0711 7.0711 10.0695 10.0695 10.1729 10.1729 10.5944 10.5944 10.6088 10.6088 10.6444 10.6444 10.7280 10.7280 10.8679 10.8679 10.9108 10.9108 11.1932 11.1932 11.2550 11.2550 11.2967 11.2967 11.3283 11.3283 13.1413 13.1413 13.2210 13.2210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0418 0.0418 0.0149 0.0149 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 16671 PWs) bands (ev): -55.2455 -55.2455 -55.2327 -55.2327 -55.2136 -55.2136 -55.2136 -55.2136 -34.5097 -34.5097 -34.5092 -34.5092 -29.7858 -29.7858 -29.7341 -29.7341 -29.6711 -29.6711 -29.6234 -29.6234 -28.9819 -28.9819 -28.9206 -28.9206 -28.8847 -28.8847 -28.8217 -28.8217 -28.7249 -28.7249 -28.6816 -28.6816 -28.6601 -28.6601 -28.6243 -28.6243 -9.6016 -9.6016 -9.2750 -9.2750 -8.8699 -8.8699 -8.8559 -8.8559 -8.8268 -8.8268 -8.6995 -8.6995 -8.6658 -8.6658 -8.6291 -8.6291 3.1658 3.1658 3.6111 3.6111 3.7136 3.7136 3.8637 3.8637 3.9085 3.9085 4.0286 4.0286 4.2353 4.2353 4.2634 4.2634 4.3252 4.3252 4.6930 4.6930 4.7628 4.7628 4.8600 4.8600 4.9476 4.9476 5.2816 5.2816 5.3543 5.3543 5.5362 5.5362 5.8582 5.8582 6.0421 6.0421 6.1836 6.1836 6.1982 6.1982 6.4648 6.4648 6.5936 6.5936 6.7553 6.7553 6.8327 6.8327 10.2128 10.2128 10.3104 10.3104 10.4381 10.4381 10.6342 10.6342 10.7259 10.7259 10.7719 10.7719 10.8290 10.8290 10.9298 10.9298 11.2431 11.2431 11.2579 11.2579 11.3244 11.3244 11.3293 11.3293 12.9457 12.9457 12.9973 12.9973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 16722 PWs) bands (ev): -55.2415 -55.2415 -55.2367 -55.2367 -55.2136 -55.2136 -55.2136 -55.2136 -34.5096 -34.5096 -34.5094 -34.5094 -29.7736 -29.7736 -29.7442 -29.7442 -29.6600 -29.6600 -29.6341 -29.6341 -28.9761 -28.9761 -28.9306 -28.9306 -28.8759 -28.8759 -28.8261 -28.8261 -28.7226 -28.7226 -28.6889 -28.6889 -28.6553 -28.6553 -28.6276 -28.6276 -9.4982 -9.4982 -9.3803 -9.3803 -8.8412 -8.8412 -8.8273 -8.8273 -8.7920 -8.7920 -8.7353 -8.7353 -8.6891 -8.6891 -8.6659 -8.6659 3.2944 3.2944 3.3857 3.3857 3.7694 3.7694 3.8511 3.8511 3.9300 3.9300 4.0960 4.0960 4.2913 4.2913 4.3798 4.3798 4.5388 4.5388 4.5629 4.5629 4.7866 4.7866 4.9767 4.9767 5.0214 5.0214 5.1396 5.1396 5.1537 5.1537 5.5411 5.5411 5.6621 5.6621 5.9737 5.9737 6.1557 6.1557 6.3649 6.3649 6.3864 6.3864 6.5039 6.5039 6.6652 6.6652 6.9760 6.9760 10.1809 10.1809 10.3393 10.3393 10.5506 10.5506 10.6004 10.6004 10.7180 10.7180 10.7981 10.7981 10.8698 10.8698 10.9405 10.9405 11.2048 11.2048 11.2778 11.2778 11.3268 11.3268 11.3565 11.3565 12.8006 12.8006 12.8120 12.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5213 0.5213 0.0273 0.0273 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.5518 ev ! total energy = -872.35453096 Ry Harris-Foulkes estimate = -872.35453097 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -447.10550461 Ry hartree contribution = 270.33271697 Ry xc contribution = -148.42132248 Ry ewald contribution = -547.15977397 Ry smearing contrib. (-TS) = -0.00064687 Ry convergence has been achieved in 19 iterations Writing output data file LiV2O4.save init_run : 5.82s CPU 6.02s WALL ( 1 calls) electrons : 296.78s CPU 301.14s WALL ( 1 calls) Called by init_run: wfcinit : 5.23s CPU 5.30s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 254.35s CPU 256.22s WALL ( 19 calls) sum_band : 38.99s CPU 40.09s WALL ( 19 calls) v_of_rho : 0.34s CPU 0.34s WALL ( 20 calls) v_h : 0.04s CPU 0.03s WALL ( 20 calls) v_xc : 0.30s CPU 0.32s WALL ( 20 calls) newd : 2.68s CPU 4.06s WALL ( 20 calls) mix_rho : 0.30s CPU 0.30s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.97s CPU 1.00s WALL ( 741 calls) cegterg : 243.29s CPU 245.02s WALL ( 361 calls) Called by sum_band: sum_band:bec : 2.27s CPU 2.24s WALL ( 361 calls) addusdens : 2.51s CPU 3.33s WALL ( 19 calls) Called by *egterg: h_psi : 150.00s CPU 151.03s WALL ( 1724 calls) s_psi : 11.42s CPU 11.50s WALL ( 1724 calls) g_psi : 0.40s CPU 0.42s WALL ( 1344 calls) cdiaghg : 45.05s CPU 45.59s WALL ( 1705 calls) cegterg:over : 13.03s CPU 13.07s WALL ( 1344 calls) cegterg:upda : 12.64s CPU 12.61s WALL ( 1344 calls) cegterg:last : 4.16s CPU 4.20s WALL ( 361 calls) cdiaghg:chol : 2.77s CPU 2.83s WALL ( 1705 calls) cdiaghg:inve : 2.13s CPU 2.15s WALL ( 1705 calls) cdiaghg:para : 3.97s CPU 3.91s WALL ( 3410 calls) Called by h_psi: h_psi:vloc : 123.84s CPU 124.84s WALL ( 1724 calls) h_psi:vnl : 24.95s CPU 24.96s WALL ( 1724 calls) add_vuspsi : 12.35s CPU 12.30s WALL ( 1724 calls) General routines calbec : 17.48s CPU 17.59s WALL ( 2085 calls) fft : 1.22s CPU 1.22s WALL ( 604 calls) ffts : 0.06s CPU 0.07s WALL ( 156 calls) fftw : 136.83s CPU 137.78s WALL ( 562732 calls) interpolate : 0.26s CPU 0.26s WALL ( 156 calls) Parallel routines fft_scatter : 44.48s CPU 44.68s WALL ( 563492 calls) PWSCF : 5m 9.72s CPU 5m16.85s WALL This run was terminated on: 20:41:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=