Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:24 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 41 41 11 2265 2265 339 Max 42 42 12 2274 2274 348 Sum 1481 1481 421 81643 81643 12375 bravais-lattice index = 14 lattice parameter (alat) = 7.6515 a.u. unit-cell volume = 844.1441 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 54.00 number of Kohn-Sham states= 64 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.651501 celldm(2)= 1.000000 celldm(3)= 1.884416 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.884416 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.530668 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Ge 4.00 72.64000 Ge( 1.00) Ti 12.00 47.86700 Ti( 1.00) Y 11.00 88.90590 Y( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 34 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1768895), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1768895), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1768895), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1768895), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1768895), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1768895), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1768895), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1768895), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1768895), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1768895), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.1768895), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.1768895), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.1768895), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.1768895), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.1768895), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.1768895), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.1768895), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.1768895), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.1768895), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.1768895), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.1768895), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 15) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( 0.0000000 -0.1666667 0.3333333), wk = 0.0370370 k( 22) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.0370370 k( 23) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 24) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0185185 k( 25) = ( -0.1666667 0.1666667 0.3333333), wk = 0.0185185 k( 26) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0370370 k( 27) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 28) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 29) = ( -0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 30) = ( -0.1666667 0.5000000 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0185185 k( 33) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 34) = ( -0.3333333 0.5000000 0.3333333), wk = 0.0370370 Dense grid: 81643 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 602, 64) NL pseudopotentials 0.75 Mb ( 301, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2267) G-vector shells 0.01 Mb ( 1021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.35 Mb ( 602, 256) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.32 Mb ( 164, 2, 64) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 53.76659, renormalised to 54.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 48.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.81E-04, avg # of iterations = 4.2 total cpu time spent up to now is 27.4 secs total energy = -421.43522116 Ry Harris-Foulkes estimate = -421.73530891 Ry estimated scf accuracy < 0.40717353 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-04, avg # of iterations = 5.1 total cpu time spent up to now is 38.9 secs total energy = -420.67705663 Ry Harris-Foulkes estimate = -422.53609709 Ry estimated scf accuracy < 10.75529710 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-04, avg # of iterations = 6.5 total cpu time spent up to now is 51.4 secs total energy = -421.53103178 Ry Harris-Foulkes estimate = -421.76772467 Ry estimated scf accuracy < 1.55404731 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-04, avg # of iterations = 3.4 total cpu time spent up to now is 59.1 secs total energy = -421.65258618 Ry Harris-Foulkes estimate = -421.65759180 Ry estimated scf accuracy < 0.02996482 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 4.9 total cpu time spent up to now is 67.4 secs total energy = -421.65518254 Ry Harris-Foulkes estimate = -421.65573494 Ry estimated scf accuracy < 0.00245791 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-06, avg # of iterations = 6.9 total cpu time spent up to now is 77.5 secs total energy = -421.65564087 Ry Harris-Foulkes estimate = -421.65568032 Ry estimated scf accuracy < 0.00026425 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-07, avg # of iterations = 2.8 total cpu time spent up to now is 84.4 secs total energy = -421.65566675 Ry Harris-Foulkes estimate = -421.65566979 Ry estimated scf accuracy < 0.00000949 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-08, avg # of iterations = 5.1 total cpu time spent up to now is 93.4 secs total energy = -421.65567025 Ry Harris-Foulkes estimate = -421.65567040 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.26E-10, avg # of iterations = 4.2 total cpu time spent up to now is 102.4 secs total energy = -421.65567037 Ry Harris-Foulkes estimate = -421.65567039 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-10, avg # of iterations = 1.8 total cpu time spent up to now is 109.1 secs total energy = -421.65567038 Ry Harris-Foulkes estimate = -421.65567039 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 3.4 total cpu time spent up to now is 116.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10197 PWs) bands (ev): -45.7833 -45.7833 -45.6873 -45.6873 -31.1463 -31.1463 -31.1195 -31.1195 -22.5306 -22.5306 -22.3681 -22.3681 -21.9207 -21.9207 -21.8271 -21.8271 -21.7400 -21.7400 -21.5604 -21.5604 -12.1974 -12.1974 -12.1002 -12.1002 -10.7899 -10.7899 -10.7648 -10.7648 -10.6663 -10.6663 -10.6537 -10.6537 1.6640 1.6640 2.5832 2.5832 6.8868 6.8868 8.7645 8.7645 9.4379 9.4379 9.5052 9.5052 10.0046 10.0046 10.0206 10.0206 10.2786 10.2786 10.6070 10.6070 11.0400 11.0400 11.1776 11.1776 11.8156 11.8156 12.4596 12.4596 12.4888 12.4888 12.9213 12.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1769 ( 10225 PWs) bands (ev): -45.7833 -45.7833 -45.6873 -45.6873 -31.1465 -31.1465 -31.1193 -31.1193 -22.5306 -22.5306 -22.3681 -22.3681 -21.9207 -21.9207 -21.8271 -21.8271 -21.7400 -21.7400 -21.5604 -21.5604 -12.1963 -12.1963 -12.1013 -12.1013 -10.7867 -10.7867 -10.7654 -10.7654 -10.6657 -10.6657 -10.6575 -10.6575 1.8781 1.8781 2.3426 2.3426 6.9811 6.9811 8.1495 8.1495 9.5207 9.5207 9.5875 9.5875 10.2725 10.2725 10.2736 10.2736 10.2837 10.2837 10.8586 10.8586 10.9842 10.9842 11.0508 11.0508 11.0985 11.0985 12.5746 12.5746 12.6390 12.6390 13.1525 13.1525 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 0.9586 0.9586 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 10200 PWs) bands (ev): -45.7768 -45.7768 -45.6937 -45.6937 -31.1432 -31.1432 -31.1200 -31.1200 -22.5166 -22.5166 -22.3749 -22.3749 -21.8985 -21.8985 -21.8259 -21.8259 -21.7516 -21.7516 -21.5866 -21.5866 -12.1985 -12.1985 -12.1148 -12.1148 -10.7956 -10.7956 -10.7740 -10.7740 -10.6848 -10.6848 -10.6536 -10.6536 1.9029 1.9029 2.7358 2.7358 7.1240 7.1240 8.7587 8.7587 8.8546 8.8546 9.3428 9.3428 9.4395 9.4395 10.0073 10.0073 10.4336 10.4336 10.7011 10.7011 10.7375 10.7375 11.5337 11.5337 11.8356 11.8356 12.0430 12.0430 12.2813 12.2813 12.8231 12.8231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1769 ( 10189 PWs) bands (ev): -45.7768 -45.7768 -45.6937 -45.6937 -31.1434 -31.1434 -31.1198 -31.1198 -22.5166 -22.5166 -22.3749 -22.3749 -21.8985 -21.8985 -21.8259 -21.8259 -21.7516 -21.7516 -21.5866 -21.5866 -12.1977 -12.1977 -12.1157 -12.1157 -10.7943 -10.7943 -10.7740 -10.7740 -10.6840 -10.6840 -10.6558 -10.6558 2.0988 2.0988 2.5235 2.5235 7.2022 7.2022 8.0708 8.0708 8.9919 8.9919 9.5471 9.5471 9.5718 9.5718 10.3158 10.3158 10.4180 10.4180 10.5288 10.5288 10.7106 10.7106 11.0987 11.0987 11.9138 11.9138 12.1931 12.1931 12.5295 12.5295 12.8366 12.8366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 10200 PWs) bands (ev): -45.7591 -45.7591 -45.7111 -45.7111 -31.1357 -31.1357 -31.1223 -31.1223 -22.4800 -22.4800 -22.3970 -22.3970 -21.8370 -21.8370 -21.8197 -21.8197 -21.7786 -21.7786 -21.6565 -21.6565 -12.1970 -12.1970 -12.1493 -12.1493 -10.8207 -10.8207 -10.7897 -10.7897 -10.7006 -10.7006 -10.6597 -10.6597 2.5017 2.5017 3.0473 3.0473 7.5132 7.5132 7.8177 7.8177 8.1302 8.1302 9.0835 9.0835 9.3898 9.3898 9.9737 9.9737 10.1771 10.1771 10.5911 10.5911 10.8568 10.8568 11.4426 11.4426 11.6486 11.6486 12.0011 12.0011 12.3798 12.3798 12.4408 12.4408 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9633 0.9633 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1769 ( 10193 PWs) bands (ev): -45.7591 -45.7591 -45.7111 -45.7111 -31.1358 -31.1358 -31.1222 -31.1222 -22.4800 -22.4800 -22.3970 -22.3970 -21.8370 -21.8370 -21.8197 -21.8197 -21.7786 -21.7786 -21.6565 -21.6565 -12.1967 -12.1967 -12.1498 -12.1498 -10.8212 -10.8212 -10.7905 -10.7905 -10.6988 -10.6988 -10.6601 -10.6601 2.6396 2.6396 2.9278 2.9278 7.2727 7.2727 7.5730 7.5730 8.3091 8.3091 9.2247 9.2247 9.5029 9.5029 9.8947 9.8947 10.3428 10.3428 10.4719 10.4719 10.8438 10.8438 11.5482 11.5482 11.8698 11.8698 12.1461 12.1461 12.3113 12.3113 12.4954 12.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 10190 PWs) bands (ev): -45.7350 -45.7350 -45.7350 -45.7350 -31.1277 -31.1277 -31.1277 -31.1277 -22.4348 -22.4348 -22.4348 -22.4348 -21.8049 -21.8049 -21.8049 -21.8049 -21.7483 -21.7483 -21.7483 -21.7483 -12.1819 -12.1819 -12.1819 -12.1819 -10.8204 -10.8204 -10.8204 -10.8204 -10.6798 -10.6798 -10.6798 -10.6798 3.0511 3.0511 3.0511 3.0511 7.2353 7.2353 7.2353 7.2353 8.6634 8.6634 8.6634 8.6634 9.5097 9.5097 9.5097 9.5097 10.4098 10.4098 10.4098 10.4098 11.4470 11.4470 11.4470 11.4470 11.4658 11.4658 11.4658 11.4658 12.5672 12.5672 12.5673 12.5673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1769 ( 10176 PWs) bands (ev): -45.7350 -45.7350 -45.7350 -45.7350 -31.1277 -31.1277 -31.1277 -31.1277 -22.4348 -22.4348 -22.4348 -22.4348 -21.8049 -21.8049 -21.8049 -21.8049 -21.7483 -21.7483 -21.7483 -21.7483 -12.1820 -12.1820 -12.1820 -12.1820 -10.8212 -10.8212 -10.8212 -10.8212 -10.6789 -10.6789 -10.6789 -10.6789 3.0774 3.0774 3.0774 3.0774 6.9801 6.9801 6.9801 6.9801 8.8927 8.8927 8.8927 8.8927 9.5439 9.5439 9.5439 9.5439 10.3963 10.3963 10.3963 10.3963 11.4559 11.4559 11.4559 11.4559 11.8493 11.8493 11.8493 11.8493 12.3422 12.3422 12.3422 12.3422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 10209 PWs) bands (ev): -45.7711 -45.7711 -45.6991 -45.6991 -31.1404 -31.1404 -31.1202 -31.1202 -22.5082 -22.5082 -22.3833 -22.3833 -21.8897 -21.8897 -21.8107 -21.8107 -21.7717 -21.7717 -21.5966 -21.5966 -12.1997 -12.1997 -12.1276 -12.1276 -10.8003 -10.8003 -10.7810 -10.7810 -10.7002 -10.7002 -10.6588 -10.6588 2.1080 2.1080 2.8555 2.8555 7.3519 7.3519 8.5335 8.5335 8.9478 8.9478 9.1486 9.1486 9.3275 9.3275 9.5079 9.5079 10.3052 10.3052 10.4801 10.4801 10.7320 10.7320 11.3474 11.3474 12.0669 12.0669 12.1087 12.1087 12.3390 12.3390 12.3613 12.3613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1769 ( 10175 PWs) bands (ev): -45.7711 -45.7711 -45.6991 -45.6991 -31.1405 -31.1405 -31.1201 -31.1201 -22.5082 -22.5082 -22.3833 -22.3833 -21.8897 -21.8897 -21.8107 -21.8107 -21.7716 -21.7716 -21.5966 -21.5966 -12.1991 -12.1991 -12.1284 -12.1284 -10.8002 -10.8002 -10.7808 -10.7808 -10.6989 -10.6989 -10.6606 -10.6606 2.2860 2.2860 2.6694 2.6694 7.3838 7.3838 8.0853 8.0853 8.8742 8.8742 9.2233 9.2233 9.3399 9.3399 9.8755 9.8755 10.3307 10.3307 10.5154 10.5154 10.8383 10.8383 10.8850 10.8850 11.9776 11.9776 12.1703 12.1703 12.5429 12.5429 12.7689 12.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.7677 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 10202 PWs) bands (ev): -45.7557 -45.7557 -45.7142 -45.7142 -31.1335 -31.1335 -31.1219 -31.1219 -22.4831 -22.4831 -22.4083 -22.4083 -21.8731 -21.8731 -21.8134 -21.8134 -21.7618 -21.7618 -21.6324 -21.6324 -12.1992 -12.1992 -12.1581 -12.1581 -10.8271 -10.8271 -10.7865 -10.7865 -10.7202 -10.7202 -10.6677 -10.6677 2.6098 2.6098 3.0833 3.0833 7.7283 7.7283 8.0287 8.0287 8.0539 8.0539 9.0307 9.0307 9.3006 9.3006 9.4430 9.4430 10.2807 10.2807 10.4170 10.4170 10.9143 10.9143 11.0860 11.0860 11.6102 11.6102 11.9789 11.9789 12.4361 12.4361 12.4692 12.4692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2770 0.2770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1769 ( 10206 PWs) bands (ev): -45.7557 -45.7557 -45.7142 -45.7142 -31.1336 -31.1336 -31.1218 -31.1218 -22.4831 -22.4831 -22.4083 -22.4083 -21.8731 -21.8731 -21.8134 -21.8134 -21.7618 -21.7618 -21.6324 -21.6324 -12.1989 -12.1989 -12.1585 -12.1585 -10.8274 -10.8274 -10.7874 -10.7874 -10.7185 -10.7185 -10.6682 -10.6682 2.7318 2.7318 2.9790 2.9790 7.4826 7.4826 7.5990 7.5990 8.5182 8.5182 9.1419 9.1419 9.2981 9.2981 9.4203 9.4203 10.3797 10.3797 10.4718 10.4718 10.8129 10.8129 11.2308 11.2308 11.6485 11.6485 11.9986 11.9986 12.3983 12.3983 12.7257 12.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 10202 PWs) bands (ev): -45.7349 -45.7349 -45.7349 -45.7349 -31.1264 -31.1264 -31.1264 -31.1264 -22.4461 -22.4461 -22.4453 -22.4453 -21.8508 -21.8508 -21.8490 -21.8490 -21.6939 -21.6939 -21.6928 -21.6928 -12.1866 -12.1866 -12.1865 -12.1865 -10.8378 -10.8378 -10.8030 -10.8030 -10.7128 -10.7128 -10.6770 -10.6770 3.0568 3.0568 3.0576 3.0576 7.4764 7.4764 7.4943 7.4943 8.5491 8.5491 8.5925 8.5925 9.4323 9.4323 9.4806 9.4806 10.3589 10.3589 10.3685 10.3685 11.1285 11.1285 11.1286 11.1286 11.4677 11.4677 11.4848 11.4848 12.5531 12.5531 12.5569 12.5569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1769 ( 10202 PWs) bands (ev): -45.7349 -45.7349 -45.7349 -45.7349 -31.1264 -31.1264 -31.1264 -31.1264 -22.4461 -22.4461 -22.4453 -22.4453 -21.8508 -21.8508 -21.8490 -21.8490 -21.6939 -21.6939 -21.6928 -21.6928 -12.1867 -12.1867 -12.1865 -12.1865 -10.8380 -10.8380 -10.8039 -10.8039 -10.7118 -10.7118 -10.6766 -10.6766 3.0763 3.0763 3.0779 3.0779 7.2089 7.2089 7.2104 7.2104 8.8734 8.8734 8.8981 8.8981 9.3781 9.3781 9.4241 9.4241 10.4065 10.4065 10.4222 10.4222 11.1295 11.1295 11.1312 11.1312 11.6623 11.6623 11.6645 11.6645 12.4708 12.4708 12.4746 12.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 10224 PWs) bands (ev): -45.7467 -45.7467 -45.7227 -45.7227 -31.1284 -31.1284 -31.1217 -31.1217 -22.4833 -22.4833 -22.4370 -22.4370 -21.8928 -21.8928 -21.8624 -21.8624 -21.6895 -21.6895 -21.6138 -21.6138 -12.2021 -12.2021 -12.1787 -12.1787 -10.8410 -10.8410 -10.7922 -10.7922 -10.7418 -10.7418 -10.6851 -10.6851 2.8539 2.8539 3.1283 3.1283 7.7848 7.7848 8.2787 8.2787 8.3739 8.3739 8.5461 8.5461 9.1695 9.1695 9.4084 9.4084 10.3149 10.3149 10.3446 10.3446 10.6779 10.6779 10.9354 10.9354 11.3097 11.3097 11.5960 11.5960 12.5835 12.5835 12.8181 12.8181 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 0.0755 0.0755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1769 ( 10210 PWs) bands (ev): -45.7467 -45.7467 -45.7227 -45.7227 -31.1285 -31.1285 -31.1217 -31.1217 -22.4833 -22.4833 -22.4370 -22.4370 -21.8928 -21.8928 -21.8624 -21.8624 -21.6895 -21.6895 -21.6138 -21.6138 -12.2020 -12.2020 -12.1788 -12.1788 -10.8409 -10.8409 -10.7925 -10.7925 -10.7410 -10.7410 -10.6857 -10.6857 2.9285 2.9285 3.0682 3.0682 7.4524 7.4524 8.2307 8.2307 8.3100 8.3100 9.0855 9.0855 9.1676 9.1676 9.2072 9.2072 10.3927 10.3927 10.4500 10.4500 10.8418 10.8418 10.8874 10.8874 11.3168 11.3168 11.4276 11.4276 12.7845 12.7845 12.9735 12.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.7353 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 10224 PWs) bands (ev): -45.7346 -45.7346 -45.7346 -45.7346 -31.1238 -31.1238 -31.1238 -31.1238 -22.4677 -22.4677 -22.4670 -22.4670 -21.8905 -21.8905 -21.8892 -21.8892 -21.6340 -21.6340 -21.6335 -21.6335 -12.1969 -12.1969 -12.1967 -12.1967 -10.8466 -10.8466 -10.8082 -10.8082 -10.7362 -10.7362 -10.6967 -10.6967 3.0635 3.0635 3.0642 3.0642 7.8586 7.8586 7.8798 7.8798 8.5997 8.5997 8.6529 8.6529 9.3116 9.3116 9.3735 9.3735 10.3854 10.3854 10.4072 10.4072 10.7058 10.7058 10.7084 10.7084 11.2648 11.2648 11.2749 11.2749 12.7225 12.7225 12.7248 12.7248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1769 ( 10224 PWs) bands (ev): -45.7346 -45.7346 -45.7346 -45.7346 -31.1238 -31.1238 -31.1238 -31.1238 -22.4677 -22.4677 -22.4670 -22.4670 -21.8905 -21.8905 -21.8892 -21.8892 -21.6340 -21.6340 -21.6335 -21.6335 -12.1968 -12.1968 -12.1966 -12.1966 -10.8462 -10.8462 -10.8080 -10.8080 -10.7365 -10.7365 -10.6972 -10.6972 3.0688 3.0688 3.0704 3.0704 7.6531 7.6531 7.6604 7.6604 8.9210 8.9210 8.9289 8.9289 9.2396 9.2396 9.2841 9.2841 10.4178 10.4178 10.4386 10.4386 10.7657 10.7657 10.7671 10.7671 11.2081 11.2081 11.2139 11.2139 12.7721 12.7721 12.7749 12.7749 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 10216 PWs) bands (ev): -45.7344 -45.7344 -45.7344 -45.7344 -31.1225 -31.1225 -31.1225 -31.1225 -22.4781 -22.4781 -22.4781 -22.4781 -21.9031 -21.9031 -21.9030 -21.9030 -21.6109 -21.6109 -21.6109 -21.6109 -12.2023 -12.2023 -12.2023 -12.2023 -10.8363 -10.8363 -10.8363 -10.8363 -10.7210 -10.7210 -10.7210 -10.7210 3.0643 3.0643 3.0643 3.0643 7.9084 7.9084 7.9084 7.9084 8.9825 8.9825 8.9825 8.9825 9.1630 9.1630 9.1630 9.1630 10.4572 10.4572 10.4572 10.4572 10.5710 10.5710 10.5710 10.5710 11.1414 11.1414 11.1414 11.1414 12.6715 12.6715 12.6715 12.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1769 ( 10256 PWs) bands (ev): -45.7344 -45.7344 -45.7344 -45.7344 -31.1225 -31.1225 -31.1225 -31.1225 -22.4781 -22.4781 -22.4781 -22.4781 -21.9031 -21.9031 -21.9031 -21.9031 -21.6109 -21.6109 -21.6109 -21.6109 -12.2022 -12.2022 -12.2022 -12.2022 -10.8356 -10.8356 -10.8356 -10.8356 -10.7219 -10.7219 -10.7219 -10.7219 3.0624 3.0624 3.0624 3.0624 7.8432 7.8432 7.8432 7.8432 9.0705 9.0705 9.0705 9.0705 9.1978 9.1978 9.1978 9.1978 10.3479 10.3479 10.3479 10.3479 10.6867 10.6867 10.6867 10.6867 11.0453 11.0453 11.0453 11.0453 12.7116 12.7116 12.7116 12.7116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1667 0.1769 ( 10189 PWs) bands (ev): -45.7768 -45.7768 -45.6937 -45.6937 -31.1434 -31.1434 -31.1198 -31.1198 -22.5166 -22.5166 -22.3749 -22.3749 -21.8985 -21.8985 -21.8259 -21.8259 -21.7516 -21.7516 -21.5866 -21.5866 -12.1977 -12.1977 -12.1157 -12.1157 -10.7943 -10.7943 -10.7740 -10.7740 -10.6840 -10.6840 -10.6558 -10.6558 2.0988 2.0988 2.5235 2.5235 7.2022 7.2022 8.0708 8.0708 8.9919 8.9919 9.5471 9.5471 9.5718 9.5718 10.3158 10.3158 10.4180 10.4180 10.5288 10.5288 10.7106 10.7106 11.0987 11.0987 11.9138 11.9138 12.1931 12.1931 12.5295 12.5295 12.8366 12.8366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3333 0.1769 ( 10193 PWs) bands (ev): -45.7591 -45.7591 -45.7111 -45.7111 -31.1358 -31.1358 -31.1222 -31.1222 -22.4800 -22.4800 -22.3970 -22.3970 -21.8370 -21.8370 -21.8197 -21.8197 -21.7786 -21.7786 -21.6565 -21.6565 -12.1967 -12.1967 -12.1498 -12.1498 -10.8212 -10.8212 -10.7905 -10.7905 -10.6988 -10.6988 -10.6601 -10.6601 2.6396 2.6396 2.9278 2.9278 7.2727 7.2727 7.5730 7.5730 8.3091 8.3091 9.2247 9.2247 9.5029 9.5029 9.8947 9.8947 10.3428 10.3428 10.4719 10.4719 10.8438 10.8438 11.5482 11.5482 11.8698 11.8698 12.1461 12.1461 12.3113 12.3113 12.4954 12.4954 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9856 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667-0.0000 ( 10209 PWs) bands (ev): -45.7711 -45.7711 -45.6991 -45.6991 -31.1404 -31.1404 -31.1202 -31.1202 -22.5082 -22.5082 -22.3833 -22.3833 -21.8897 -21.8897 -21.8107 -21.8107 -21.7717 -21.7717 -21.5966 -21.5966 -12.1997 -12.1997 -12.1276 -12.1276 -10.8003 -10.8003 -10.7810 -10.7810 -10.7002 -10.7002 -10.6588 -10.6588 2.1080 2.1080 2.8555 2.8555 7.3519 7.3519 8.5335 8.5335 8.9478 8.9478 9.1486 9.1486 9.3275 9.3275 9.5079 9.5079 10.3052 10.3052 10.4801 10.4801 10.7320 10.7320 11.3474 11.3474 12.0669 12.0669 12.1087 12.1087 12.3390 12.3390 12.3613 12.3613 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.1769 ( 10175 PWs) bands (ev): -45.7711 -45.7711 -45.6991 -45.6991 -31.1405 -31.1405 -31.1201 -31.1201 -22.5082 -22.5082 -22.3833 -22.3833 -21.8897 -21.8897 -21.8107 -21.8107 -21.7716 -21.7716 -21.5966 -21.5966 -12.1991 -12.1991 -12.1284 -12.1284 -10.8002 -10.8002 -10.7808 -10.7808 -10.6989 -10.6989 -10.6606 -10.6606 2.2860 2.2860 2.6694 2.6694 7.3838 7.3838 8.0853 8.0853 8.8742 8.8742 9.2233 9.2233 9.3399 9.3399 9.8755 9.8755 10.3307 10.3307 10.5154 10.5154 10.8383 10.8383 10.8850 10.8850 11.9776 11.9776 12.1703 12.1703 12.5429 12.5429 12.7690 12.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.7677 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.1667 0.1769 ( 10175 PWs) bands (ev): -45.7711 -45.7711 -45.6991 -45.6991 -31.1405 -31.1405 -31.1201 -31.1201 -22.5082 -22.5082 -22.3833 -22.3833 -21.8897 -21.8897 -21.8107 -21.8107 -21.7716 -21.7716 -21.5966 -21.5966 -12.1991 -12.1991 -12.1284 -12.1284 -10.8002 -10.8002 -10.7808 -10.7808 -10.6989 -10.6989 -10.6606 -10.6606 2.2860 2.2860 2.6694 2.6694 7.3838 7.3838 8.0853 8.0853 8.8742 8.8742 9.2233 9.2233 9.3399 9.3399 9.8755 9.8755 10.3307 10.3307 10.5154 10.5154 10.8383 10.8383 10.8850 10.8850 11.9776 11.9776 12.1703 12.1703 12.5429 12.5429 12.7689 12.7690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9903 0.9903 0.7677 0.7677 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.0000 ( 10202 PWs) bands (ev): -45.7557 -45.7557 -45.7142 -45.7142 -31.1335 -31.1335 -31.1219 -31.1219 -22.4831 -22.4831 -22.4083 -22.4083 -21.8731 -21.8731 -21.8134 -21.8134 -21.7618 -21.7618 -21.6324 -21.6324 -12.1992 -12.1992 -12.1581 -12.1581 -10.8271 -10.8271 -10.7865 -10.7865 -10.7202 -10.7202 -10.6677 -10.6677 2.6098 2.6098 3.0833 3.0833 7.7283 7.7283 8.0287 8.0287 8.0539 8.0539 9.0307 9.0307 9.3006 9.3006 9.4430 9.4430 10.2807 10.2807 10.4170 10.4170 10.9143 10.9143 11.0860 11.0860 11.6102 11.6102 11.9789 11.9789 12.4361 12.4361 12.4692 12.4693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2771 0.2771 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3333 0.1769 ( 10206 PWs) bands (ev): -45.7557 -45.7557 -45.7142 -45.7142 -31.1336 -31.1336 -31.1218 -31.1218 -22.4831 -22.4831 -22.4083 -22.4083 -21.8731 -21.8731 -21.8134 -21.8134 -21.7618 -21.7618 -21.6324 -21.6324 -12.1989 -12.1989 -12.1585 -12.1585 -10.8274 -10.8274 -10.7874 -10.7874 -10.7185 -10.7185 -10.6682 -10.6682 2.7318 2.7318 2.9790 2.9790 7.4826 7.4826 7.5990 7.5990 8.5182 8.5182 9.1419 9.1419 9.2981 9.2981 9.4203 9.4203 10.3797 10.3797 10.4718 10.4718 10.8129 10.8129 11.2308 11.2308 11.6485 11.6485 11.9986 11.9986 12.3983 12.3983 12.7257 12.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1769 ( 10206 PWs) bands (ev): -45.7557 -45.7557 -45.7142 -45.7142 -31.1336 -31.1336 -31.1218 -31.1218 -22.4831 -22.4831 -22.4083 -22.4083 -21.8731 -21.8731 -21.8134 -21.8134 -21.7618 -21.7618 -21.6324 -21.6324 -12.1989 -12.1989 -12.1585 -12.1585 -10.8274 -10.8274 -10.7874 -10.7874 -10.7185 -10.7185 -10.6682 -10.6682 2.7318 2.7318 2.9790 2.9790 7.4826 7.4826 7.5990 7.5990 8.5182 8.5182 9.1419 9.1419 9.2981 9.2981 9.4203 9.4203 10.3797 10.3797 10.4718 10.4718 10.8129 10.8129 11.2308 11.2308 11.6485 11.6485 11.9986 11.9986 12.3983 12.3983 12.7257 12.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.1667 0.1769 ( 10206 PWs) bands (ev): -45.7557 -45.7557 -45.7142 -45.7142 -31.1336 -31.1336 -31.1218 -31.1218 -22.4831 -22.4831 -22.4083 -22.4083 -21.8731 -21.8731 -21.8134 -21.8134 -21.7618 -21.7618 -21.6324 -21.6324 -12.1989 -12.1989 -12.1585 -12.1585 -10.8274 -10.8274 -10.7874 -10.7874 -10.7185 -10.7185 -10.6682 -10.6682 2.7318 2.7318 2.9790 2.9790 7.4826 7.4826 7.5990 7.5990 8.5182 8.5182 9.1419 9.1419 9.2981 9.2981 9.4203 9.4203 10.3797 10.3797 10.4718 10.4718 10.8129 10.8129 11.2308 11.2308 11.6485 11.6485 11.9986 11.9986 12.3983 12.3983 12.7257 12.7257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.5000 0.1769 ( 10202 PWs) bands (ev): -45.7349 -45.7349 -45.7349 -45.7349 -31.1264 -31.1264 -31.1264 -31.1264 -22.4461 -22.4461 -22.4453 -22.4453 -21.8508 -21.8508 -21.8490 -21.8490 -21.6939 -21.6939 -21.6928 -21.6928 -12.1867 -12.1867 -12.1865 -12.1865 -10.8380 -10.8380 -10.8039 -10.8039 -10.7118 -10.7118 -10.6766 -10.6766 3.0763 3.0763 3.0779 3.0779 7.2089 7.2089 7.2104 7.2104 8.8734 8.8734 8.8981 8.8981 9.3781 9.3781 9.4241 9.4241 10.4065 10.4065 10.4222 10.4222 11.1295 11.1295 11.1312 11.1312 11.6623 11.6623 11.6645 11.6645 12.4708 12.4708 12.4746 12.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333-0.0000 ( 10224 PWs) bands (ev): -45.7467 -45.7467 -45.7227 -45.7227 -31.1284 -31.1284 -31.1217 -31.1217 -22.4833 -22.4833 -22.4370 -22.4370 -21.8928 -21.8928 -21.8624 -21.8624 -21.6895 -21.6895 -21.6138 -21.6138 -12.2021 -12.2021 -12.1787 -12.1787 -10.8410 -10.8410 -10.7922 -10.7922 -10.7418 -10.7418 -10.6851 -10.6851 2.8539 2.8539 3.1283 3.1283 7.7848 7.7848 8.2787 8.2787 8.3739 8.3739 8.5461 8.5461 9.1695 9.1695 9.4084 9.4084 10.3149 10.3149 10.3446 10.3446 10.6779 10.6779 10.9354 10.9354 11.3097 11.3097 11.5960 11.5960 12.5835 12.5835 12.8181 12.8181 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 0.0755 0.0755 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3333 0.1769 ( 10210 PWs) bands (ev): -45.7467 -45.7467 -45.7227 -45.7227 -31.1285 -31.1285 -31.1217 -31.1217 -22.4833 -22.4833 -22.4370 -22.4370 -21.8928 -21.8928 -21.8624 -21.8624 -21.6895 -21.6895 -21.6138 -21.6138 -12.2020 -12.2020 -12.1788 -12.1788 -10.8409 -10.8409 -10.7925 -10.7925 -10.7410 -10.7410 -10.6857 -10.6857 2.9285 2.9285 3.0682 3.0682 7.4524 7.4524 8.2307 8.2307 8.3100 8.3100 9.0855 9.0855 9.1676 9.1676 9.2072 9.2072 10.3927 10.3927 10.4500 10.4500 10.8418 10.8418 10.8874 10.8874 11.3168 11.3168 11.4276 11.4276 12.7845 12.7845 12.9734 12.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.7353 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.1769 ( 10210 PWs) bands (ev): -45.7467 -45.7467 -45.7227 -45.7227 -31.1285 -31.1285 -31.1217 -31.1217 -22.4833 -22.4833 -22.4370 -22.4370 -21.8928 -21.8928 -21.8624 -21.8624 -21.6895 -21.6895 -21.6138 -21.6138 -12.2020 -12.2020 -12.1788 -12.1788 -10.8409 -10.8409 -10.7925 -10.7925 -10.7410 -10.7410 -10.6857 -10.6857 2.9285 2.9285 3.0682 3.0682 7.4524 7.4524 8.2307 8.2307 8.3100 8.3100 9.0855 9.0855 9.1676 9.1676 9.2072 9.2072 10.3927 10.3927 10.4500 10.4500 10.8418 10.8418 10.8874 10.8874 11.3168 11.3168 11.4276 11.4276 12.7845 12.7845 12.9734 12.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.7353 0.7353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.5000 0.1769 ( 10224 PWs) bands (ev): -45.7346 -45.7346 -45.7346 -45.7346 -31.1238 -31.1238 -31.1238 -31.1238 -22.4677 -22.4677 -22.4670 -22.4670 -21.8905 -21.8905 -21.8892 -21.8892 -21.6340 -21.6340 -21.6335 -21.6335 -12.1968 -12.1968 -12.1966 -12.1966 -10.8462 -10.8462 -10.8080 -10.8080 -10.7365 -10.7365 -10.6972 -10.6972 3.0688 3.0688 3.0704 3.0704 7.6531 7.6531 7.6604 7.6604 8.9210 8.9210 8.9289 8.9289 9.2396 9.2396 9.2841 9.2841 10.4178 10.4178 10.4386 10.4386 10.7657 10.7657 10.7671 10.7671 11.2081 11.2081 11.2139 11.2139 12.7721 12.7721 12.7749 12.7749 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9013 ev ! total energy = -421.65567039 Ry Harris-Foulkes estimate = -421.65567039 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -162.04767398 Ry hartree contribution = 98.00176561 Ry xc contribution = -77.93734442 Ry ewald contribution = -279.67209304 Ry smearing contrib. (-TS) = -0.00032456 Ry convergence has been achieved in 11 iterations Writing output data file YTiGe.save init_run : 2.68s CPU 2.79s WALL ( 1 calls) electrons : 110.66s CPU 111.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.16s CPU 2.22s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 97.66s CPU 98.69s WALL ( 12 calls) sum_band : 12.17s CPU 12.27s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.78s CPU 0.80s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.43s WALL ( 850 calls) cegterg : 92.53s CPU 93.37s WALL ( 408 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.02s WALL ( 408 calls) addusdens : 0.44s CPU 0.45s WALL ( 12 calls) Called by *egterg: h_psi : 59.49s CPU 60.01s WALL ( 2369 calls) s_psi : 2.84s CPU 2.81s WALL ( 2369 calls) g_psi : 0.22s CPU 0.18s WALL ( 1927 calls) cdiaghg : 18.70s CPU 19.02s WALL ( 2301 calls) cegterg:over : 4.10s CPU 4.19s WALL ( 1927 calls) cegterg:upda : 4.07s CPU 4.21s WALL ( 1927 calls) cegterg:last : 1.47s CPU 1.42s WALL ( 442 calls) cdiaghg:chol : 1.10s CPU 1.11s WALL ( 2301 calls) cdiaghg:inve : 0.72s CPU 0.72s WALL ( 2301 calls) cdiaghg:para : 1.05s CPU 1.22s WALL ( 4602 calls) Called by h_psi: h_psi:vloc : 51.51s CPU 52.02s WALL ( 2369 calls) h_psi:vnl : 7.72s CPU 7.71s WALL ( 2369 calls) add_vuspsi : 3.96s CPU 3.94s WALL ( 2369 calls) General routines calbec : 4.96s CPU 4.97s WALL ( 2777 calls) fft : 0.08s CPU 0.09s WALL ( 230 calls) fftw : 57.02s CPU 57.79s WALL ( 360496 calls) Parallel routines fft_scatter : 19.00s CPU 19.30s WALL ( 360726 calls) PWSCF : 1m57.93s CPU 2m 0.76s WALL This run was terminated on: 18:54:25 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=