Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:47:39 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 52 32 9 2248 1082 169 Max 53 33 10 2251 1109 176 Sum 1895 1177 337 80995 39391 6167 bravais-lattice index = 14 lattice parameter (alat) = 7.7006 a.u. unit-cell volume = 823.1292 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.700633 celldm(2)= 1.236810 celldm(3)= 1.457423 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 1.236810 0.000000 ) a(3) = ( 0.000000 0.000000 1.457423 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.808532 -0.000000 ) b(3) = ( 0.000000 0.000000 0.686142 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) (note: 2 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6184049 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.7287117 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.1715356), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.3430712), wk = 0.0083333 k( 4) = ( 0.0000000 0.1617063 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1617063 0.1715356), wk = 0.0333333 k( 6) = ( 0.0000000 0.1617063 -0.3430712), wk = 0.0166667 k( 7) = ( 0.0000000 0.3234127 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.3234127 0.1715356), wk = 0.0333333 k( 9) = ( 0.0000000 0.3234127 -0.3430712), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.1715356), wk = 0.0166667 k( 12) = ( 0.1666667 -0.0000000 -0.3430712), wk = 0.0166667 k( 13) = ( 0.1666667 0.1617063 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.1617063 0.1715356), wk = 0.0333333 k( 15) = ( 0.1666667 0.1617063 -0.3430712), wk = 0.0333333 k( 16) = ( 0.1666667 0.3234127 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.3234127 0.1715356), wk = 0.0333333 k( 18) = ( 0.1666667 0.3234127 -0.3430712), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.1715356), wk = 0.0166667 k( 21) = ( 0.3333333 -0.0000000 -0.3430712), wk = 0.0166667 k( 22) = ( 0.3333333 0.1617063 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.1617063 0.1715356), wk = 0.0333333 k( 24) = ( 0.3333333 0.1617063 -0.3430712), wk = 0.0333333 k( 25) = ( 0.3333333 0.3234127 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.3234127 0.1715356), wk = 0.0333333 k( 27) = ( 0.3333333 0.3234127 -0.3430712), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.1715356), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.3430712), wk = 0.0083333 k( 31) = ( -0.5000000 0.1617063 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.1617063 0.1715356), wk = 0.0333333 k( 33) = ( -0.5000000 0.1617063 -0.3430712), wk = 0.0166667 k( 34) = ( -0.5000000 0.3234127 0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.3234127 0.1715356), wk = 0.0333333 k( 36) = ( -0.5000000 0.3234127 -0.3430712), wk = 0.0166667 k( 37) = ( -0.1666667 0.0000000 0.1715356), wk = 0.0166667 k( 38) = ( -0.1666667 -0.1617063 0.1715356), wk = 0.0333333 k( 39) = ( -0.1666667 -0.3234127 0.1715356), wk = 0.0333333 k( 40) = ( -0.3333333 0.0000000 0.1715356), wk = 0.0166667 k( 41) = ( -0.3333333 -0.1617063 0.1715356), wk = 0.0333333 k( 42) = ( -0.3333333 -0.3234127 0.1715356), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0333333 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0333333 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0166667 k( 10) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0166667 k( 11) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0166667 k( 12) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0166667 k( 13) = ( 0.1666667 0.2000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.1666667 0.2000000 0.2500000), wk = 0.0333333 k( 15) = ( 0.1666667 0.2000000 -0.5000000), wk = 0.0333333 k( 16) = ( 0.1666667 0.4000000 -0.0000000), wk = 0.0333333 k( 17) = ( 0.1666667 0.4000000 0.2500000), wk = 0.0333333 k( 18) = ( 0.1666667 0.4000000 -0.5000000), wk = 0.0333333 k( 19) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0166667 k( 20) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0166667 k( 21) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0166667 k( 22) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0333333 k( 23) = ( 0.3333333 0.2000000 0.2500000), wk = 0.0333333 k( 24) = ( 0.3333333 0.2000000 -0.5000000), wk = 0.0333333 k( 25) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0333333 k( 26) = ( 0.3333333 0.4000000 0.2500000), wk = 0.0333333 k( 27) = ( 0.3333333 0.4000000 -0.5000000), wk = 0.0333333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0166667 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0083333 k( 31) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0166667 k( 32) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0333333 k( 33) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0166667 k( 34) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0333333 k( 36) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0166667 k( 37) = ( -0.1666667 0.0000000 0.2500000), wk = 0.0166667 k( 38) = ( -0.1666667 -0.2000000 0.2500000), wk = 0.0333333 k( 39) = ( -0.1666667 -0.4000000 0.2500000), wk = 0.0333333 k( 40) = ( -0.3333333 0.0000000 0.2500000), wk = 0.0166667 k( 41) = ( -0.3333333 -0.2000000 0.2500000), wk = 0.0333333 k( 42) = ( -0.3333333 -0.4000000 0.2500000), wk = 0.0333333 Dense grid: 80995 G-vectors FFT dimensions: ( 45, 60, 72) Smooth grid: 39391 G-vectors FFT dimensions: ( 36, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 294, 68) NL pseudopotentials 0.27 Mb ( 147, 120) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2250) G-vector shells 0.01 Mb ( 1151) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 294, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.25 Mb ( 120, 2, 68) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.99996, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.5 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 14.0 secs total energy = -327.48904370 Ry Harris-Foulkes estimate = -328.16104751 Ry estimated scf accuracy < 1.16483220 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.8 secs total energy = -327.52365633 Ry Harris-Foulkes estimate = -328.02139131 Ry estimated scf accuracy < 0.95328464 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.1 secs total energy = -327.75096977 Ry Harris-Foulkes estimate = -327.83967854 Ry estimated scf accuracy < 0.20964388 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 38.9 secs total energy = -327.79879534 Ry Harris-Foulkes estimate = -327.80253201 Ry estimated scf accuracy < 0.00865215 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 3.4 total cpu time spent up to now is 48.0 secs total energy = -327.80046705 Ry Harris-Foulkes estimate = -327.80050161 Ry estimated scf accuracy < 0.00016158 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 3.5 total cpu time spent up to now is 57.6 secs total energy = -327.80051357 Ry Harris-Foulkes estimate = -327.80051318 Ry estimated scf accuracy < 0.00000752 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 2.4 total cpu time spent up to now is 65.5 secs total energy = -327.80051466 Ry Harris-Foulkes estimate = -327.80051472 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-10, avg # of iterations = 3.0 total cpu time spent up to now is 76.3 secs total energy = -327.80051471 Ry Harris-Foulkes estimate = -327.80051477 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 83.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4961 PWs) bands (ev): -25.6793 -25.6793 -25.4874 -25.4874 -25.4228 -25.4228 -25.3036 -25.3036 -19.6654 -19.6654 -19.6431 -19.6431 -19.5465 -19.5465 -19.3668 -19.3668 -9.0099 -9.0099 -8.8562 -8.8562 -8.4692 -8.4692 -8.3287 -8.3287 -6.5823 -6.5823 -6.3183 -6.3183 -5.8011 -5.8011 -5.5779 -5.5779 -5.2762 -5.2762 -4.9647 -4.9647 -4.7097 -4.7097 -4.7002 -4.7002 -3.1750 -3.1750 -3.1188 -3.1188 -2.9952 -2.9952 -2.6346 -2.6346 -1.5666 -1.5666 -1.5564 -1.5564 -1.2381 -1.2381 -1.2036 -1.2036 2.6719 2.6719 2.9003 2.9003 2.9534 2.9534 3.0386 3.0386 6.8090 6.8090 10.0538 10.0538 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1715 ( 4923 PWs) bands (ev): -25.6543 -25.6543 -25.5231 -25.5231 -25.3987 -25.3987 -25.3189 -25.3189 -19.6649 -19.6649 -19.6526 -19.6525 -19.5122 -19.5122 -19.3886 -19.3886 -9.0017 -9.0013 -8.8956 -8.8953 -8.4425 -8.4419 -8.3405 -8.3399 -6.5687 -6.5665 -6.3850 -6.3828 -5.7990 -5.7914 -5.6797 -5.6670 -5.1092 -5.0985 -4.9206 -4.9165 -4.7246 -4.7225 -4.7191 -4.7087 -3.1673 -3.1672 -3.1271 -3.1259 -2.9253 -2.9217 -2.6773 -2.6727 -1.5381 -1.5362 -1.5235 -1.5212 -1.2780 -1.2778 -1.2454 -1.2451 2.6513 2.6519 2.8460 2.8471 2.8931 2.8933 2.9828 2.9835 7.1701 7.1702 9.2131 9.2134 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3431 ( 4918 PWs) bands (ev): -25.5919 -25.5919 -25.5918 -25.5918 -25.3566 -25.3566 -25.3565 -25.3565 -19.6619 -19.6619 -19.6619 -19.6619 -19.4455 -19.4455 -19.4455 -19.4455 -8.9634 -8.9634 -8.9630 -8.9630 -8.3847 -8.3847 -8.3839 -8.3839 -6.5009 -6.5009 -6.4979 -6.4979 -5.7688 -5.7688 -5.7568 -5.7568 -4.8934 -4.8934 -4.8925 -4.8925 -4.7644 -4.7644 -4.7539 -4.7539 -3.1464 -3.1464 -3.1456 -3.1456 -2.7872 -2.7872 -2.7815 -2.7815 -1.4903 -1.4903 -1.4862 -1.4862 -1.3129 -1.3129 -1.3115 -1.3115 2.6855 2.6855 2.6863 2.6863 2.9091 2.9091 2.9094 2.9094 8.0650 8.0650 8.0651 8.0651 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617-0.0000 ( 4923 PWs) bands (ev): -25.6553 -25.6553 -25.4701 -25.4701 -25.4478 -25.4478 -25.3213 -25.3213 -19.6547 -19.6547 -19.6172 -19.6172 -19.5583 -19.5583 -19.3941 -19.3941 -8.9591 -8.9586 -8.8030 -8.8019 -8.5228 -8.5225 -8.3748 -8.3738 -6.5103 -6.5096 -6.2489 -6.2475 -5.8800 -5.8780 -5.6360 -5.6351 -5.2794 -5.2792 -5.0316 -5.0312 -4.7506 -4.7489 -4.7320 -4.7303 -3.1183 -3.1180 -3.0718 -3.0718 -2.9812 -2.9805 -2.6730 -2.6725 -1.5389 -1.5387 -1.5270 -1.5267 -1.2329 -1.2328 -1.2020 -1.2017 2.6953 2.6958 2.9065 2.9114 2.9261 2.9307 3.0243 3.0244 7.1375 7.1377 10.3237 10.3240 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617 0.1715 ( 4916 PWs) bands (ev): -25.6316 -25.6316 -25.5080 -25.5080 -25.4194 -25.4194 -25.3374 -25.3374 -19.6526 -19.6526 -19.6314 -19.6314 -19.5238 -19.5238 -19.4131 -19.4131 -8.9540 -8.9536 -8.8496 -8.8488 -8.4874 -8.4868 -8.3848 -8.3839 -6.5010 -6.4993 -6.3240 -6.3225 -5.8612 -5.8534 -5.7270 -5.7152 -5.1197 -5.1088 -4.9723 -4.9687 -4.7666 -4.7643 -4.7532 -4.7426 -3.1166 -3.1158 -3.0892 -3.0873 -2.9229 -2.9200 -2.7131 -2.7096 -1.5089 -1.5075 -1.4951 -1.4932 -1.2693 -1.2685 -1.2369 -1.2361 2.6716 2.6722 2.8320 2.8332 2.9001 2.9009 2.9717 2.9724 7.4776 7.4777 9.4524 9.4526 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1617-0.3431 ( 4916 PWs) bands (ev): -25.5726 -25.5726 -25.5725 -25.5725 -25.3767 -25.3767 -25.3765 -25.3765 -19.6455 -19.6455 -19.6455 -19.6455 -19.4632 -19.4632 -19.4632 -19.4632 -8.9203 -8.9203 -8.9198 -8.9198 -8.4259 -8.4258 -8.4250 -8.4250 -6.4422 -6.4422 -6.4382 -6.4382 -5.8162 -5.8162 -5.8047 -5.8046 -4.9047 -4.9047 -4.9025 -4.9025 -4.8176 -4.8176 -4.8084 -4.8084 -3.1074 -3.1074 -3.1055 -3.1055 -2.8123 -2.8123 -2.8062 -2.8062 -1.4621 -1.4621 -1.4589 -1.4589 -1.2976 -1.2976 -1.2960 -1.2960 2.6939 2.6939 2.6951 2.6951 2.9054 2.9054 2.9061 2.9061 8.3321 8.3321 8.3341 8.3341 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234-0.0000 ( 4920 PWs) bands (ev): -25.5920 -25.5920 -25.5128 -25.5128 -25.4245 -25.4245 -25.3676 -25.3676 -19.6257 -19.6257 -19.5888 -19.5888 -19.5497 -19.5497 -19.4645 -19.4645 -8.8259 -8.8253 -8.6650 -8.6633 -8.6598 -8.6594 -8.5006 -8.4990 -6.3196 -6.3180 -6.0796 -6.0772 -6.0581 -6.0562 -5.8161 -5.8147 -5.2552 -5.2552 -5.1621 -5.1615 -4.8036 -4.8007 -4.7860 -4.7838 -3.0193 -3.0182 -2.9734 -2.9723 -2.9434 -2.9427 -2.7852 -2.7844 -1.4898 -1.4897 -1.4833 -1.4831 -1.2195 -1.2192 -1.2057 -1.2053 2.7617 2.7627 2.8497 2.8516 2.9448 2.9462 2.9877 2.9882 8.0318 8.0321 9.2682 9.2686 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234 0.1715 ( 4932 PWs) bands (ev): -25.5723 -25.5723 -25.5058 -25.5058 -25.4356 -25.4356 -25.3850 -25.3850 -19.6206 -19.6206 -19.5958 -19.5958 -19.5339 -19.5339 -19.4750 -19.4750 -8.8360 -8.8357 -8.7637 -8.7629 -8.5705 -8.5697 -8.4981 -8.4969 -6.3307 -6.3292 -6.2106 -6.2089 -5.9752 -5.9708 -5.8660 -5.8589 -5.1260 -5.1169 -5.0713 -5.0661 -4.8224 -4.8172 -4.8065 -4.7992 -3.0253 -3.0244 -3.0078 -3.0060 -2.9101 -2.9089 -2.8104 -2.8090 -1.4583 -1.4576 -1.4518 -1.4508 -1.2484 -1.2474 -1.2331 -1.2321 2.7251 2.7257 2.7885 2.7894 2.9191 2.9197 2.9463 2.9468 8.3232 8.3235 9.4942 9.4945 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3234-0.3431 ( 4930 PWs) bands (ev): -25.5274 -25.5274 -25.5274 -25.5274 -25.4229 -25.4229 -25.4228 -25.4228 -19.6086 -19.6086 -19.6085 -19.6085 -19.5024 -19.5024 -19.5024 -19.5024 -8.8280 -8.8280 -8.8275 -8.8275 -8.5148 -8.5148 -8.5142 -8.5142 -6.3118 -6.3118 -6.3079 -6.3079 -5.9265 -5.9265 -5.9195 -5.9195 -4.9220 -4.9220 -4.9178 -4.9178 -4.9004 -4.9004 -4.8945 -4.8945 -3.0316 -3.0316 -3.0292 -3.0292 -2.8637 -2.8637 -2.8596 -2.8596 -1.4150 -1.4150 -1.4138 -1.4138 -1.2765 -1.2765 -1.2756 -1.2756 2.7079 2.7079 2.7087 2.7087 2.8997 2.8997 2.9001 2.9001 9.0690 9.0690 9.0724 9.0724 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4945 PWs) bands (ev): -25.6493 -25.6493 -25.4769 -25.4769 -25.4204 -25.4204 -25.3228 -25.3228 -19.6877 -19.6877 -19.6656 -19.6656 -19.5423 -19.5423 -19.3923 -19.3923 -8.9477 -8.9476 -8.8141 -8.8131 -8.4928 -8.4920 -8.3404 -8.3399 -6.5576 -6.5568 -6.2969 -6.2943 -5.8749 -5.8668 -5.6034 -5.6022 -5.2022 -5.1986 -4.9872 -4.9812 -4.8161 -4.8092 -4.7764 -4.7678 -3.1569 -3.1533 -3.0896 -3.0862 -2.9857 -2.9808 -2.6534 -2.6513 -1.4942 -1.4891 -1.4636 -1.4627 -1.2121 -1.2062 -1.1633 -1.1586 2.5540 2.5543 2.8477 2.8484 2.9136 2.9139 3.0320 3.0324 7.1693 7.1695 10.1883 10.1885 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1715 ( 4920 PWs) bands (ev): -25.6267 -25.6267 -25.5087 -25.5087 -25.4002 -25.4002 -25.3351 -25.3351 -19.6865 -19.6865 -19.6711 -19.6711 -19.5167 -19.5167 -19.4117 -19.4117 -8.9392 -8.9389 -8.8461 -8.8452 -8.4597 -8.4590 -8.3491 -8.3485 -6.5336 -6.5322 -6.3487 -6.3466 -5.8646 -5.8568 -5.6777 -5.6709 -5.1149 -5.1074 -4.9563 -4.9479 -4.8153 -4.8059 -4.7988 -4.7902 -3.1451 -3.1419 -3.0922 -3.0911 -2.9248 -2.9189 -2.6917 -2.6870 -1.4745 -1.4709 -1.4367 -1.4349 -1.2527 -1.2482 -1.2006 -1.1965 2.5807 2.5810 2.7956 2.7967 2.9187 2.9188 2.9685 2.9692 7.4693 7.4695 9.3630 9.3633 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3431 ( 4898 PWs) bands (ev): -25.5704 -25.5704 -25.5703 -25.5703 -25.3657 -25.3657 -25.3656 -25.3656 -19.6807 -19.6806 -19.6806 -19.6806 -19.4615 -19.4615 -19.4614 -19.4614 -8.9036 -8.9036 -8.9028 -8.9028 -8.3936 -8.3936 -8.3923 -8.3923 -6.4557 -6.4557 -6.4525 -6.4525 -5.8014 -5.8014 -5.7880 -5.7880 -4.9527 -4.9526 -4.9492 -4.9492 -4.8430 -4.8429 -4.8298 -4.8298 -3.1151 -3.1150 -3.1132 -3.1131 -2.7956 -2.7955 -2.7893 -2.7892 -1.4218 -1.4218 -1.4185 -1.4185 -1.2765 -1.2765 -1.2743 -1.2743 2.6880 2.6880 2.6889 2.6890 2.9025 2.9025 2.9030 2.9030 8.2688 8.2688 8.2693 8.2693 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1617-0.0000 ( 4930 PWs) bands (ev): -25.6278 -25.6278 -25.4622 -25.4622 -25.4426 -25.4426 -25.3375 -25.3375 -19.6749 -19.6749 -19.6406 -19.6406 -19.5570 -19.5570 -19.4197 -19.4197 -8.9082 -8.9077 -8.7616 -8.7602 -8.5411 -8.5405 -8.3775 -8.3766 -6.5021 -6.5015 -6.2287 -6.2265 -5.9506 -5.9443 -5.6599 -5.6596 -5.1923 -5.1890 -5.0530 -5.0507 -4.8184 -4.8143 -4.7756 -4.7708 -3.1177 -3.1161 -3.0590 -3.0562 -2.9791 -2.9737 -2.6947 -2.6929 -1.4743 -1.4697 -1.4456 -1.4440 -1.2080 -1.2034 -1.1662 -1.1627 2.5953 2.5957 2.8620 2.8649 2.8843 2.8871 3.0146 3.0151 7.4744 7.4747 10.4444 10.4449 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1617 0.1715 ( 4919 PWs) bands (ev): -25.6064 -25.6064 -25.4958 -25.4958 -25.4185 -25.4185 -25.3506 -25.3506 -19.6722 -19.6722 -19.6499 -19.6499 -19.5316 -19.5315 -19.4367 -19.4367 -8.9005 -8.9001 -8.8025 -8.8015 -8.4993 -8.4986 -8.3862 -8.3854 -6.4803 -6.4795 -6.2911 -6.2896 -5.9256 -5.9188 -5.7299 -5.7232 -5.1093 -5.1023 -5.0027 -4.9969 -4.8336 -4.8298 -4.7898 -4.7818 -3.1126 -3.1107 -3.0724 -3.0703 -2.9286 -2.9232 -2.7311 -2.7273 -1.4518 -1.4486 -1.4193 -1.4173 -1.2435 -1.2401 -1.1981 -1.1950 2.6145 2.6147 2.7951 2.7961 2.9088 2.9089 2.9592 2.9599 7.7596 7.7599 9.5935 9.5938 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1617-0.3431 ( 4916 PWs) bands (ev): -25.5534 -25.5534 -25.5533 -25.5533 -25.3830 -25.3830 -25.3829 -25.3829 -19.6636 -19.6635 -19.6635 -19.6635 -19.4809 -19.4808 -19.4808 -19.4808 -8.8656 -8.8656 -8.8648 -8.8648 -8.4294 -8.4294 -8.4283 -8.4282 -6.4059 -6.4059 -6.4022 -6.4022 -5.8492 -5.8491 -5.8373 -5.8373 -4.9644 -4.9644 -4.9610 -4.9610 -4.8531 -4.8530 -4.8431 -4.8430 -3.0947 -3.0947 -3.0928 -3.0927 -2.8251 -2.8251 -2.8186 -2.8186 -1.4006 -1.4006 -1.3977 -1.3977 -1.2655 -1.2654 -1.2632 -1.2632 2.7014 2.7014 2.7028 2.7028 2.8968 2.8968 2.8976 2.8976 8.5261 8.5261 8.5279 8.5279 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3234-0.0000 ( 4905 PWs) bands (ev): -25.5710 -25.5710 -25.5003 -25.5003 -25.4237 -25.4237 -25.3760 -25.3760 -19.6400 -19.6400 -19.5956 -19.5956 -19.5736 -19.5736 -19.4900 -19.4900 -8.8009 -8.8003 -8.6619 -8.6613 -8.6305 -8.6290 -8.4840 -8.4827 -6.3513 -6.3501 -6.1572 -6.1538 -6.0245 -6.0215 -5.8173 -5.8165 -5.1807 -5.1792 -5.1392 -5.1383 -4.8339 -4.8306 -4.7956 -4.7929 -3.0337 -3.0298 -2.9843 -2.9796 -2.9603 -2.9589 -2.8116 -2.8104 -1.4340 -1.4304 -1.4206 -1.4178 -1.1966 -1.1948 -1.1788 -1.1777 2.6930 2.6937 2.8005 2.8019 2.9117 2.9129 2.9687 2.9693 8.3185 8.3189 9.5092 9.5096 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3234 0.1715 ( 4915 PWs) bands (ev): -25.5535 -25.5535 -25.4945 -25.4945 -25.4335 -25.4335 -25.3907 -25.3907 -19.6353 -19.6353 -19.6077 -19.6077 -19.5549 -19.5549 -19.4996 -19.4996 -8.8020 -8.8017 -8.7304 -8.7296 -8.5624 -8.5616 -8.4845 -8.4834 -6.3417 -6.3402 -6.2098 -6.2086 -6.0055 -6.0028 -5.8692 -5.8641 -5.1001 -5.0933 -5.0634 -5.0559 -4.8551 -4.8497 -4.8157 -4.8095 -3.0387 -3.0358 -3.0157 -3.0129 -2.9314 -2.9282 -2.8354 -2.8335 -1.4083 -1.4056 -1.3945 -1.3922 -1.2236 -1.2224 -1.2043 -1.2030 2.6912 2.6917 2.7652 2.7660 2.9077 2.9082 2.9342 2.9347 8.5669 8.5672 9.7002 9.7006 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 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3234-0.3431 ( 4918 PWs) bands (ev): -25.5139 -25.5139 -25.5138 -25.5138 -25.4229 -25.4229 -25.4229 -25.4229 -19.6233 -19.6232 -19.6232 -19.6232 -19.5247 -19.5247 -19.5247 -19.5246 -8.7848 -8.7848 -8.7842 -8.7842 -8.5062 -8.5061 -8.5055 -8.5055 -6.2964 -6.2964 -6.2932 -6.2932 -5.9528 -5.9528 -5.9464 -5.9463 -4.9550 -4.9549 -4.9511 -4.9510 -4.9024 -4.9023 -4.8963 -4.8962 -3.0395 -3.0394 -3.0367 -3.0366 -2.8882 -2.8881 -2.8833 -2.8833 -1.3636 -1.3636 -1.3619 -1.3619 -1.2525 -1.2524 -1.2510 -1.2510 2.7240 2.7240 2.7250 2.7250 2.8868 2.8868 2.8875 2.8875 9.2397 9.2397 9.2427 9.2427 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4897 PWs) bands (ev): -25.5706 -25.5706 -25.4532 -25.4532 -25.4186 -25.4186 -25.3792 -25.3792 -19.7260 -19.7260 -19.7114 -19.7114 -19.5319 -19.5319 -19.4503 -19.4503 -8.8011 -8.8010 -8.6989 -8.6974 -8.5480 -8.5469 -8.3999 -8.3988 -6.5061 -6.5038 -6.3074 -6.3033 -5.9198 -5.9102 -5.6559 -5.6548 -5.0883 -5.0844 -5.0349 -5.0264 -5.0035 -5.0017 -4.9138 -4.9068 -3.1136 -3.1069 -3.0555 -3.0473 -2.9262 -2.9241 -2.7153 -2.7128 -1.3309 -1.3236 -1.2740 -1.2738 -1.1650 -1.1580 -1.1018 -1.0981 2.4251 2.4256 2.6988 2.6998 2.8629 2.8633 2.9830 2.9835 8.0388 8.0391 10.1465 10.1468 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1715 ( 4915 PWs) bands (ev): -25.5548 -25.5548 -25.4739 -25.4739 -25.4095 -25.4095 -25.3838 -25.3838 -19.7239 -19.7239 -19.7122 -19.7122 -19.5218 -19.5218 -19.4635 -19.4635 -8.7882 -8.7880 -8.7151 -8.7138 -8.5092 -8.5084 -8.4023 -8.4015 -6.4616 -6.4597 -6.3124 -6.3098 -5.9042 -5.8953 -5.7043 -5.7006 -5.1273 -5.1246 -5.0591 -5.0502 -4.9920 -4.9833 -4.9524 -4.9480 -3.0887 -3.0828 -3.0252 -3.0215 -2.9112 -2.9073 -2.7439 -2.7398 -1.3272 -1.3221 -1.2597 -1.2584 -1.1986 -1.1936 -1.1224 -1.1193 2.5140 2.5143 2.7164 2.7175 2.8789 2.8790 2.9468 2.9475 8.2382 8.2385 9.7171 9.7174 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3431 ( 4912 PWs) bands (ev): -25.5158 -25.5158 -25.5157 -25.5157 -25.3954 -25.3954 -25.3953 -25.3953 -19.7175 -19.7175 -19.7175 -19.7174 -19.4941 -19.4941 -19.4941 -19.4940 -8.7529 -8.7529 -8.7517 -8.7517 -8.4388 -8.4387 -8.4372 -8.4371 -6.3681 -6.3680 -6.3650 -6.3650 -5.8284 -5.8283 -5.8154 -5.8154 -5.0841 -5.0840 -5.0808 -5.0808 -5.0227 -5.0226 -5.0101 -5.0100 -3.0376 -3.0375 -3.0343 -3.0342 -2.8271 -2.8270 -2.8210 -2.8209 -1.2872 -1.2872 -1.2855 -1.2854 -1.1840 -1.1840 -1.1819 -1.1818 2.6862 2.6863 2.6870 2.6870 2.8845 2.8845 2.8850 2.8850 8.8395 8.8396 8.8405 8.8405 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1617-0.0000 ( 4918 PWs) bands (ev): -25.5560 -25.5559 -25.4459 -25.4459 -25.4329 -25.4329 -25.3859 -25.3859 -19.7094 -19.7094 -19.6886 -19.6886 -19.5522 -19.5522 -19.4773 -19.4773 -8.7900 -8.7895 -8.6530 -8.6516 -8.5829 -8.5820 -8.4124 -8.4116 -6.4862 -6.4847 -6.2806 -6.2767 -5.9620 -5.9549 -5.7082 -5.7065 -5.1054 -5.1028 -5.0430 -5.0390 -4.9546 -4.9503 -4.8469 -4.8437 -3.1038 -3.0998 -3.0463 -3.0405 -2.9475 -2.9436 -2.7614 -2.7596 -1.3271 -1.3208 -1.2761 -1.2748 -1.1661 -1.1604 -1.1123 -1.1096 2.4846 2.4851 2.7307 2.7315 2.8325 2.8328 2.9604 2.9608 8.3029 8.3033 10.3650 10.3660 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1617 0.1715 ( 4910 PWs) bands (ev): -25.5413 -25.5413 -25.4670 -25.4670 -25.4211 -25.4211 -25.3914 -25.3914 -19.7067 -19.7067 -19.6912 -19.6912 -19.5424 -19.5423 -19.4890 -19.4890 -8.7722 -8.7718 -8.6818 -8.6807 -8.5343 -8.5337 -8.4188 -8.4182 -6.4389 -6.4374 -6.2767 -6.2739 -5.9627 -5.9559 -5.7647 -5.7612 -5.1188 -5.1168 -5.0377 -5.0296 -4.9768 -4.9725 -4.8789 -4.8740 -3.0876 -3.0836 -3.0327 -3.0299 -2.9347 -2.9298 -2.7894 -2.7862 -1.3180 -1.3135 -1.2603 -1.2589 -1.1936 -1.1896 -1.1299 -1.1275 2.5609 2.5612 2.7368 2.7378 2.8591 2.8592 2.9319 2.9326 8.4938 8.4941 9.9316 9.9320 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1617-0.3431 ( 4908 PWs) bands (ev): -25.5054 -25.5054 -25.5053 -25.5053 -25.4052 -25.4052 -25.4051 -25.4051 -19.6990 -19.6990 -19.6990 -19.6989 -19.5165 -19.5165 -19.5165 -19.5165 -8.7285 -8.7285 -8.7275 -8.7275 -8.4602 -8.4602 -8.4589 -8.4589 -6.3346 -6.3346 -6.3319 -6.3318 -5.8953 -5.8953 -5.8854 -5.8854 -5.0703 -5.0703 -5.0673 -5.0672 -4.9646 -4.9645 -4.9552 -4.9552 -3.0503 -3.0502 -3.0474 -3.0474 -2.8655 -2.8654 -2.8593 -2.8592 -1.2754 -1.2754 -1.2734 -1.2734 -1.1856 -1.1856 -1.1832 -1.1832 2.7085 2.7085 2.7095 2.7095 2.8756 2.8756 2.8763 2.8763 9.0723 9.0723 9.0736 9.0737 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3234-0.0000 ( 4911 PWs) bands (ev): -25.5177 -25.5177 -25.4707 -25.4707 -25.4267 -25.4267 -25.4038 -25.4038 -19.6640 -19.6639 -19.6280 -19.6280 -19.6023 -19.6022 -19.5457 -19.5457 -8.7417 -8.7413 -8.6636 -8.6631 -8.5536 -8.5526 -8.4635 -8.4629 -6.4144 -6.4141 -6.3101 -6.3074 -5.9474 -5.9445 -5.8268 -5.8262 -5.1044 -5.1030 -5.0519 -5.0489 -4.8643 -4.8609 -4.8052 -4.8024 -3.0614 -3.0585 -3.0224 -3.0193 -2.9740 -2.9702 -2.8777 -2.8773 -1.3078 -1.3033 -1.2855 -1.2825 -1.1606 -1.1578 -1.1378 -1.1373 2.6155 2.6161 2.7427 2.7439 2.8108 2.8120 2.8971 2.8976 9.0473 9.0478 10.1267 10.1274 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3234 0.1715 ( 4913 PWs) bands (ev): -25.5065 -25.5065 -25.4680 -25.4680 -25.4329 -25.4329 -25.4115 -25.4115 -19.6608 -19.6608 -19.6374 -19.6374 -19.5908 -19.5908 -19.5529 -19.5528 -8.7205 -8.7201 -8.6593 -8.6588 -8.5426 -8.5419 -8.4724 -8.4719 -6.3642 -6.3624 -6.2683 -6.2650 -6.0004 -5.9959 -5.8932 -5.8896 -5.0819 -5.0776 -5.0251 -5.0184 -4.8997 -4.8956 -4.8397 -4.8353 -3.0595 -3.0569 -3.0277 -3.0256 -2.9738 -2.9696 -2.8990 -2.8978 -1.2922 -1.2887 -1.2685 -1.2662 -1.1782 -1.1764 -1.1524 -1.1514 2.6629 2.6633 2.7481 2.7490 2.8393 2.8398 2.8887 2.8893 9.2136 9.2141 10.2415 10.2420 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3234-0.3431 ( 4918 PWs) bands (ev): -25.4814 -25.4814 -25.4813 -25.4813 -25.4282 -25.4282 -25.4281 -25.4281 -19.6513 -19.6512 -19.6512 -19.6512 -19.5707 -19.5706 -19.5706 -19.5706 -8.6778 -8.6778 -8.6772 -8.6772 -8.5061 -8.5061 -8.5055 -8.5055 -6.2549 -6.2549 -6.2529 -6.2529 -6.0209 -6.0209 -6.0161 -6.0161 -4.9968 -4.9967 -4.9921 -4.9920 -4.9351 -4.9350 -4.9285 -4.9284 -3.0461 -3.0461 -3.0435 -3.0434 -2.9470 -2.9469 -2.9420 -2.9420 -1.2521 -1.2521 -1.2504 -1.2504 -1.1936 -1.1936 -1.1918 -1.1918 2.7525 2.7525 2.7538 2.7538 2.8525 2.8525 2.8536 2.8536 9.7201 9.7201 9.7221 9.7221 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4938 PWs) bands (ev): -25.4730 -25.4730 -25.4729 -25.4729 -25.4260 -25.4260 -25.4260 -25.4260 -19.7390 -19.7390 -19.7389 -19.7389 -19.5039 -19.5039 -19.5039 -19.5039 -8.6606 -8.6606 -8.6600 -8.6600 -8.5250 -8.5250 -8.5233 -8.5233 -6.4215 -6.4215 -6.4176 -6.4176 -5.7844 -5.7844 -5.7774 -5.7774 -5.0749 -5.0749 -5.0687 -5.0687 -5.0113 -5.0113 -5.0066 -5.0066 -3.0718 -3.0718 -3.0631 -3.0631 -2.8166 -2.8166 -2.8156 -2.8156 -1.1966 -1.1966 -1.1890 -1.1890 -1.1286 -1.1286 -1.1269 -1.1269 2.5043 2.5043 2.5052 2.5052 2.8979 2.8979 2.8984 2.8984 9.1196 9.1196 9.1199 9.1199 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1715 ( 4912 PWs) bands (ev): -25.4679 -25.4679 -25.4678 -25.4678 -25.4309 -25.4309 -25.4309 -25.4309 -19.7373 -19.7373 -19.7373 -19.7373 -19.5073 -19.5073 -19.5072 -19.5072 -8.6404 -8.6404 -8.6401 -8.6401 -8.5205 -8.5205 -8.5192 -8.5192 -6.3798 -6.3798 -6.3767 -6.3766 -5.7900 -5.7899 -5.7850 -5.7850 -5.1183 -5.1182 -5.1139 -5.1138 -5.0683 -5.0683 -5.0661 -5.0660 -3.0314 -3.0314 -3.0242 -3.0242 -2.8332 -2.8331 -2.8310 -2.8309 -1.2106 -1.2106 -1.2050 -1.2050 -1.1272 -1.1272 -1.1258 -1.1258 2.5850 2.5851 2.5860 2.5860 2.8931 2.8931 2.8940 2.8940 9.2331 9.2331 9.2334 9.2334 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3431 ( 4936 PWs) bands (ev): -25.4609 -25.4609 -25.4607 -25.4607 -25.4379 -25.4379 -25.4378 -25.4378 -19.7356 -19.7356 -19.7356 -19.7356 -19.5107 -19.5107 -19.5107 -19.5107 -8.6190 -8.6190 -8.6190 -8.6190 -8.5167 -8.5167 -8.5167 -8.5167 -6.3300 -6.3300 -6.3300 -6.3300 -5.7999 -5.7999 -5.7999 -5.7999 -5.1549 -5.1549 -5.1547 -5.1547 -5.1311 -5.1311 -5.1310 -5.1310 -2.9780 -2.9780 -2.9779 -2.9779 -2.8594 -2.8594 -2.8592 -2.8592 -1.2216 -1.2216 -1.2215 -1.2215 -1.1262 -1.1262 -1.1261 -1.1261 2.6831 2.6831 2.6831 2.6831 2.8721 2.8721 2.8721 2.8721 9.4159 9.4159 9.4160 9.4160 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 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2.8737 9.4581 9.4582 9.4587 9.4588 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1617-0.3431 ( 4896 PWs) bands (ev): -25.4581 -25.4581 -25.4580 -25.4580 -25.4395 -25.4395 -25.4394 -25.4394 -19.7165 -19.7164 -19.7164 -19.7164 -19.5346 -19.5346 -19.5345 -19.5345 -8.6079 -8.6079 -8.6074 -8.6074 -8.5254 -8.5254 -8.5249 -8.5249 -6.3031 -6.3030 -6.3002 -6.3002 -5.9024 -5.9024 -5.8977 -5.8977 -5.0861 -5.0860 -5.0841 -5.0840 -5.0710 -5.0709 -5.0661 -5.0660 -3.0047 -3.0046 -3.0044 -3.0043 -2.9032 -2.9030 -2.9026 -2.9025 -1.2113 -1.2113 -1.2111 -1.2111 -1.1368 -1.1368 -1.1366 -1.1366 2.7084 2.7085 2.7088 2.7088 2.8625 2.8625 2.8628 2.8628 9.6338 9.6339 9.6342 9.6343 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 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3234 0.0000 ( 4910 PWs) bands (ev): -25.4556 -25.4556 -25.4556 -25.4555 -25.4408 -25.4408 -25.4408 -25.4408 -19.6644 -19.6644 -19.6644 -19.6644 -19.5907 -19.5907 -19.5907 -19.5907 -8.6851 -8.6851 -8.6849 -8.6849 -8.4857 -8.4857 -8.4852 -8.4852 -6.4178 -6.4178 -6.4163 -6.4163 -5.8694 -5.8694 -5.8670 -5.8670 -5.0529 -5.0529 -5.0509 -5.0509 -4.8252 -4.8252 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0.0000 0.0000 0.0000 k =-0.1667-0.1617 0.1715 ( 4919 PWs) bands (ev): -25.6064 -25.6064 -25.4958 -25.4958 -25.4185 -25.4185 -25.3506 -25.3506 -19.6722 -19.6722 -19.6499 -19.6499 -19.5316 -19.5316 -19.4367 -19.4367 -8.9005 -8.9001 -8.8025 -8.8015 -8.4993 -8.4987 -8.3862 -8.3854 -6.4803 -6.4795 -6.2911 -6.2896 -5.9256 -5.9188 -5.7299 -5.7232 -5.1093 -5.1023 -5.0027 -4.9969 -4.8336 -4.8298 -4.7898 -4.7818 -3.1126 -3.1107 -3.0725 -3.0703 -2.9286 -2.9232 -2.7311 -2.7274 -1.4518 -1.4486 -1.4193 -1.4173 -1.2435 -1.2401 -1.1981 -1.1950 2.6144 2.6147 2.7951 2.7961 2.9088 2.9090 2.9592 2.9599 7.7596 7.7599 9.5935 9.5938 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 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.3234 0.1715 ( 4915 PWs) bands (ev): -25.5535 -25.5535 -25.4945 -25.4945 -25.4335 -25.4335 -25.3907 -25.3907 -19.6353 -19.6353 -19.6077 -19.6077 -19.5549 -19.5549 -19.4996 -19.4996 -8.8021 -8.8017 -8.7304 -8.7296 -8.5624 -8.5616 -8.4845 -8.4834 -6.3417 -6.3402 -6.2098 -6.2086 -6.0055 -6.0028 -5.8692 -5.8641 -5.1002 -5.0934 -5.0635 -5.0560 -4.8551 -4.8497 -4.8156 -4.8095 -3.0387 -3.0358 -3.0157 -3.0130 -2.9314 -2.9282 -2.8354 -2.8336 -1.4083 -1.4056 -1.3945 -1.3922 -1.2237 -1.2224 -1.2043 -1.2030 2.6912 2.6917 2.7652 2.7660 2.9077 2.9082 2.9342 2.9347 8.5669 8.5672 9.7002 9.7006 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 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000 0.1715 ( 4915 PWs) bands (ev): -25.5548 -25.5548 -25.4739 -25.4739 -25.4095 -25.4095 -25.3838 -25.3838 -19.7239 -19.7239 -19.7121 -19.7121 -19.5218 -19.5218 -19.4635 -19.4635 -8.7882 -8.7880 -8.7151 -8.7139 -8.5092 -8.5084 -8.4023 -8.4015 -6.4615 -6.4597 -6.3124 -6.3098 -5.9042 -5.8953 -5.7043 -5.7007 -5.1274 -5.1247 -5.0591 -5.0502 -4.9920 -4.9833 -4.9523 -4.9480 -3.0887 -3.0828 -3.0252 -3.0216 -2.9112 -2.9072 -2.7439 -2.7398 -1.3272 -1.3221 -1.2596 -1.2584 -1.1986 -1.1936 -1.1224 -1.1193 2.5140 2.5143 2.7164 2.7175 2.8789 2.8790 2.9468 2.9475 8.2382 8.2385 9.7171 9.7174 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 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1617 0.1715 ( 4910 PWs) bands (ev): -25.5413 -25.5413 -25.4670 -25.4670 -25.4211 -25.4211 -25.3914 -25.3914 -19.7067 -19.7067 -19.6912 -19.6912 -19.5424 -19.5423 -19.4890 -19.4890 -8.7722 -8.7718 -8.6818 -8.6807 -8.5343 -8.5337 -8.4188 -8.4182 -6.4389 -6.4374 -6.2767 -6.2739 -5.9626 -5.9559 -5.7647 -5.7612 -5.1188 -5.1168 -5.0378 -5.0296 -4.9768 -4.9725 -4.8788 -4.8740 -3.0876 -3.0836 -3.0328 -3.0299 -2.9346 -2.9298 -2.7894 -2.7862 -1.3180 -1.3135 -1.2603 -1.2589 -1.1936 -1.1896 -1.1299 -1.1275 2.5609 2.5612 2.7368 2.7378 2.8591 2.8592 2.9319 2.9326 8.4938 8.4942 9.9316 9.9320 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 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.3234 0.1715 ( 4913 PWs) bands (ev): -25.5065 -25.5065 -25.4680 -25.4680 -25.4329 -25.4329 -25.4115 -25.4115 -19.6608 -19.6608 -19.6374 -19.6374 -19.5908 -19.5908 -19.5528 -19.5528 -8.7205 -8.7201 -8.6593 -8.6588 -8.5426 -8.5419 -8.4724 -8.4719 -6.3642 -6.3624 -6.2683 -6.2650 -6.0004 -5.9959 -5.8932 -5.8896 -5.0819 -5.0776 -5.0251 -5.0184 -4.8996 -4.8956 -4.8397 -4.8352 -3.0594 -3.0569 -3.0277 -3.0256 -2.9738 -2.9696 -2.8991 -2.8978 -1.2922 -1.2887 -1.2685 -1.2662 -1.1782 -1.1764 -1.1524 -1.1514 2.6629 2.6633 2.7481 2.7490 2.8393 2.8398 2.8887 2.8893 9.2136 9.2141 10.2415 10.2420 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.4275 ev ! total energy = -327.80051473 Ry Harris-Foulkes estimate = -327.80051474 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -198.91091111 Ry hartree contribution = 123.70633551 Ry xc contribution = -70.73563038 Ry ewald contribution = -181.86030875 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file HOF.save init_run : 5.23s CPU 2.74s WALL ( 1 calls) electrons : 152.44s CPU 79.66s WALL ( 1 calls) Called by init_run: wfcinit : 4.71s CPU 2.44s WALL ( 1 calls) potinit : 0.21s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 134.96s CPU 70.41s WALL ( 9 calls) sum_band : 16.94s CPU 8.97s WALL ( 9 calls) v_of_rho : 0.11s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.05s WALL ( 10 calls) newd : 0.28s CPU 0.15s WALL ( 10 calls) mix_rho : 0.06s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.13s WALL ( 798 calls) cegterg : 133.16s CPU 69.46s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.94s CPU 0.48s WALL ( 378 calls) addusdens : 0.18s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 83.54s CPU 44.01s WALL ( 1535 calls) s_psi : 3.23s CPU 1.64s WALL ( 1535 calls) g_psi : 0.14s CPU 0.07s WALL ( 1115 calls) cdiaghg : 36.04s CPU 18.52s WALL ( 1493 calls) cegterg:over : 5.26s CPU 2.67s WALL ( 1115 calls) cegterg:upda : 3.70s CPU 1.93s WALL ( 1115 calls) cegterg:last : 1.44s CPU 0.73s WALL ( 378 calls) cdiaghg:chol : 2.00s CPU 1.02s WALL ( 1493 calls) cdiaghg:inve : 1.23s CPU 0.63s WALL ( 1493 calls) cdiaghg:para : 2.22s CPU 1.11s WALL ( 2986 calls) Called by h_psi: h_psi:vloc : 74.65s CPU 39.41s WALL ( 1535 calls) h_psi:vnl : 8.62s CPU 4.45s WALL ( 1535 calls) add_vuspsi : 4.21s CPU 2.17s WALL ( 1535 calls) General routines calbec : 5.87s CPU 3.03s WALL ( 1913 calls) fft : 0.21s CPU 0.11s WALL ( 294 calls) ffts : 0.06s CPU 0.03s WALL ( 76 calls) fftw : 83.44s CPU 44.15s WALL ( 329768 calls) interpolate : 0.12s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 35.87s CPU 18.91s WALL ( 330138 calls) PWSCF : 2m41.42s CPU 1m27.44s WALL This run was terminated on: 3:49: 6 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=