Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 209 62 17 10157 1642 243 Max 210 63 19 10159 1663 245 Sum 7531 2233 637 365683 59367 8781 bravais-lattice index = 14 lattice parameter (alat) = 13.0013 a.u. unit-cell volume = 1319.8161 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 170.00 number of Kohn-Sham states= 204 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.001315 celldm(2)= 1.000000 celldm(3)= 0.693459 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.693459 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.442046 ) PseudoPot. # 1 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 N 5.00 14.00670 N( 1.00) V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 1.00) 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2884091), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5768183), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2884091), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5768183), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2884091), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5768183), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2884091), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5768183), wk = 0.0750000 k( 13) = ( -0.2500000 -0.4330127 0.2884091), wk = 0.0750000 k( 14) = ( -0.2500000 -0.4330127 0.5768183), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 365683 G-vectors FFT dimensions: ( 108, 108, 75) Smooth grid: 59367 G-vectors FFT dimensions: ( 60, 60, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.32 Mb ( 424, 204) NL pseudopotentials 1.85 Mb ( 212, 572) Each V/rho on FFT grid 0.53 Mb ( 34992) Each G-vector array 0.08 Mb ( 10159) G-vector shells 0.03 Mb ( 4270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.28 Mb ( 424, 816) Each subspace H/S matrix 0.64 Mb ( 204, 204) Each matrix 3.56 Mb ( 572, 2, 204) Arrays for rho mixing 4.27 Mb ( 34992, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 169.98994, renormalised to 170.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 9.3 secs per-process dynamical memory: 92.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 26.3 secs total energy = -1579.56499012 Ry Harris-Foulkes estimate = -1581.95036351 Ry estimated scf accuracy < 2.92087238 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 4.9 total cpu time spent up to now is 60.5 secs total energy = -1573.27494870 Ry Harris-Foulkes estimate = -1590.55835542 Ry estimated scf accuracy < 102.34240150 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 6.7 total cpu time spent up to now is 98.8 secs total energy = -1580.30702842 Ry Harris-Foulkes estimate = -1582.62223743 Ry estimated scf accuracy < 16.00842011 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 4.1 total cpu time spent up to now is 118.8 secs total energy = -1581.56497472 Ry Harris-Foulkes estimate = -1581.69787482 Ry estimated scf accuracy < 0.80483566 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 3.0 total cpu time spent up to now is 134.2 secs total energy = -1581.55618991 Ry Harris-Foulkes estimate = -1581.60295405 Ry estimated scf accuracy < 0.22315815 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 5.6 total cpu time spent up to now is 155.8 secs total energy = -1581.58702117 Ry Harris-Foulkes estimate = -1581.59011134 Ry estimated scf accuracy < 0.00865247 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 7.5 total cpu time spent up to now is 193.7 secs total energy = -1581.58479885 Ry Harris-Foulkes estimate = -1581.59340824 Ry estimated scf accuracy < 0.05869587 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-06, avg # of iterations = 7.6 total cpu time spent up to now is 221.3 secs total energy = -1581.58963563 Ry Harris-Foulkes estimate = -1581.59005272 Ry estimated scf accuracy < 0.00379918 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-06, avg # of iterations = 2.1 total cpu time spent up to now is 235.2 secs total energy = -1581.58976934 Ry Harris-Foulkes estimate = -1581.58981544 Ry estimated scf accuracy < 0.00023228 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 5.7 total cpu time spent up to now is 258.5 secs total energy = -1581.58985935 Ry Harris-Foulkes estimate = -1581.58987802 Ry estimated scf accuracy < 0.00025837 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-07, avg # of iterations = 1.0 total cpu time spent up to now is 271.3 secs total energy = -1581.58985799 Ry Harris-Foulkes estimate = -1581.58986352 Ry estimated scf accuracy < 0.00010148 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-08, avg # of iterations = 1.3 total cpu time spent up to now is 284.5 secs total energy = -1581.58985477 Ry Harris-Foulkes estimate = -1581.58985990 Ry estimated scf accuracy < 0.00004678 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 4.0 total cpu time spent up to now is 301.2 secs total energy = -1581.58985994 Ry Harris-Foulkes estimate = -1581.58986020 Ry estimated scf accuracy < 0.00000357 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 4.1 total cpu time spent up to now is 322.0 secs total energy = -1581.58986073 Ry Harris-Foulkes estimate = -1581.58986108 Ry estimated scf accuracy < 0.00000309 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-09, avg # of iterations = 1.0 total cpu time spent up to now is 334.9 secs total energy = -1581.58986072 Ry Harris-Foulkes estimate = -1581.58986082 Ry estimated scf accuracy < 0.00000070 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-10, avg # of iterations = 3.9 total cpu time spent up to now is 352.3 secs total energy = -1581.58986080 Ry Harris-Foulkes estimate = -1581.58986081 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.87E-12, avg # of iterations = 5.4 total cpu time spent up to now is 378.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7441 PWs) bands (ev): -46.2176 -46.2176 -46.1844 -46.1844 -46.1844 -46.1844 -46.1678 -46.1678 -46.1611 -46.1611 -46.1611 -46.1611 -45.8140 -45.8140 -45.8125 -45.8125 -45.5998 -45.5998 -45.5993 -45.5993 -20.6925 -20.6925 -20.6891 -20.6891 -20.6845 -20.6845 -20.6691 -20.6691 -20.6290 -20.6290 -20.5606 -20.5606 -20.5259 -20.5259 -20.5255 -20.5255 -20.1882 -20.1882 -20.1237 -20.1237 -19.9200 -19.9200 -19.9186 -19.9186 -19.9169 -19.9169 -19.9049 -19.9049 -19.8279 -19.8279 -19.8160 -19.8160 -19.7775 -19.7775 -19.7511 -19.7511 -19.7361 -19.7361 -19.7347 -19.7347 -19.7049 -19.7049 -19.6662 -19.6662 -19.6043 -19.6043 -19.6042 -19.6042 -19.4308 -19.4308 -19.4079 -19.4079 -19.2670 -19.2670 -19.2620 -19.2620 -18.8882 -18.8882 -18.8877 -18.8877 1.6492 1.6492 3.6700 3.6700 4.4270 4.4270 5.7189 5.7189 5.7238 5.7238 7.1143 7.1143 7.1172 7.1172 7.5626 7.5626 10.6859 10.6859 11.0041 11.0041 11.0572 11.0572 11.3257 11.3257 11.3296 11.3296 12.3201 12.3201 12.3312 12.3312 12.5532 12.5532 12.5579 12.5579 12.8123 12.8123 12.8149 12.8149 12.8237 12.8237 13.3772 13.3772 13.3956 13.3956 13.4072 13.4072 13.4132 13.4132 14.4652 14.4652 14.8577 14.8577 14.8616 14.8616 15.0042 15.0042 15.4524 15.4524 15.4664 15.4664 15.5230 15.5230 15.5255 15.5255 15.6261 15.6261 15.6441 15.6441 15.6540 15.6540 16.1712 16.1712 16.1762 16.1762 16.3280 16.3280 17.4310 17.4310 17.4738 17.4738 18.0446 18.0446 18.7068 18.7068 18.7080 18.7080 18.7224 18.7224 18.7581 18.7581 19.0517 19.0517 19.0710 19.0710 19.1340 19.1340 19.2292 19.2292 19.2313 19.2313 19.2315 19.2315 19.2516 19.2516 19.6948 19.6948 19.7734 19.7734 19.8600 19.8600 19.8768 19.8768 19.9300 19.9301 20.0349 20.0349 20.0601 20.0601 20.1932 20.1932 20.2098 20.2098 20.2498 20.2498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2884 ( 7424 PWs) bands (ev): -46.2128 -46.2128 -46.1822 -46.1822 -46.1822 -46.1822 -46.1725 -46.1725 -46.1633 -46.1633 -46.1633 -46.1633 -45.7939 -45.7939 -45.7927 -45.7927 -45.6206 -45.6206 -45.6202 -45.6202 -20.6949 -20.6949 -20.6825 -20.6825 -20.6711 -20.6711 -20.6710 -20.6710 -20.6373 -20.6373 -20.5709 -20.5709 -20.4472 -20.4472 -20.4444 -20.4444 -20.1861 -20.1861 -20.1270 -20.1270 -19.9359 -19.9359 -19.9281 -19.9281 -19.8973 -19.8973 -19.8956 -19.8956 -19.8278 -19.8278 -19.8116 -19.8116 -19.7736 -19.7736 -19.7436 -19.7436 -19.7310 -19.7310 -19.7308 -19.7308 -19.7249 -19.7249 -19.6708 -19.6708 -19.5858 -19.5858 -19.5809 -19.5809 -19.4168 -19.4168 -19.3965 -19.3965 -19.2841 -19.2841 -19.2777 -19.2777 -18.9989 -18.9989 -18.9984 -18.9984 1.8122 1.8122 3.4255 3.4255 4.6108 4.6108 5.8731 5.8731 5.8778 5.8778 7.0147 7.0147 7.0726 7.0726 7.0748 7.0748 10.6925 10.6925 10.6967 10.6967 10.9485 10.9485 11.3211 11.3211 11.7467 11.7467 12.0001 12.0001 12.0002 12.0002 12.9780 12.9780 13.0310 13.0310 13.0314 13.0314 13.2948 13.2948 13.2954 13.2954 13.3950 13.3950 13.4015 13.4015 13.5700 13.5700 13.5893 13.5893 13.9590 13.9590 14.6673 14.6673 14.8070 14.8070 14.8080 14.8080 14.9985 14.9985 15.2656 15.2656 15.2802 15.2802 15.6166 15.6166 15.6301 15.6301 15.7290 15.7290 16.3382 16.3382 16.3403 16.3403 16.4170 16.4170 16.6101 16.6101 17.4977 17.4977 17.5370 17.5370 17.8622 17.8622 18.4604 18.4604 18.4665 18.4665 18.6277 18.6277 18.6578 18.6578 19.0281 19.0281 19.0406 19.0406 19.0664 19.0664 19.0847 19.0847 19.0898 19.0898 19.3895 19.3895 19.4991 19.4991 19.5189 19.5189 19.6699 19.6699 19.6716 19.6716 19.6806 19.6806 19.8147 19.8147 19.8436 19.8436 19.8504 19.8504 20.0989 20.0989 20.1842 20.1842 20.2544 20.2544 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5931 0.5931 0.4824 0.4824 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5768 ( 7412 PWs) bands (ev): -46.2002 -46.2002 -46.1849 -46.1849 -46.1763 -46.1763 -46.1763 -46.1763 -46.1691 -46.1691 -46.1691 -46.1691 -45.7408 -45.7408 -45.7402 -45.7402 -45.6745 -45.6745 -45.6745 -45.6745 -20.6887 -20.6887 -20.6791 -20.6791 -20.6735 -20.6735 -20.6561 -20.6561 -20.6378 -20.6378 -20.5996 -20.5996 -20.2860 -20.2860 -20.2720 -20.2720 -20.1973 -20.1973 -20.1572 -20.1572 -19.9494 -19.9494 -19.9379 -19.9379 -19.8742 -19.8742 -19.8519 -19.8519 -19.8502 -19.8502 -19.7974 -19.7974 -19.7805 -19.7805 -19.7744 -19.7744 -19.7204 -19.7204 -19.7197 -19.7197 -19.7150 -19.7150 -19.6917 -19.6917 -19.4909 -19.4909 -19.4819 -19.4819 -19.3786 -19.3786 -19.3639 -19.3639 -19.3272 -19.3272 -19.3173 -19.3173 -19.2599 -19.2599 -19.2559 -19.2559 2.2573 2.2573 2.8616 2.8616 5.1554 5.1554 6.0167 6.0167 6.2904 6.2904 6.2938 6.2938 6.7930 6.7930 6.7936 6.7936 10.5168 10.5168 10.5220 10.5220 11.1225 11.1225 11.1257 11.1257 11.6748 11.6748 12.3520 12.3520 12.7278 12.7278 12.8259 12.8259 13.1849 13.1849 13.1961 13.1961 13.1979 13.1979 13.3101 13.3101 13.3137 13.3137 13.7760 13.7760 14.0131 14.0131 14.0337 14.0337 14.3297 14.3297 14.3337 14.3337 14.7434 14.7434 14.7547 14.7547 14.8067 14.8067 14.8105 14.8105 15.0054 15.0054 15.5216 15.5216 15.9811 15.9811 15.9933 15.9933 16.2930 16.2930 16.2987 16.2987 17.1916 17.1916 17.2189 17.2189 17.6987 17.6987 17.7279 17.7279 17.9312 17.9312 18.3561 18.3561 18.3635 18.3635 18.4668 18.4668 18.4815 18.4815 18.6735 18.6735 18.6872 18.6872 18.8770 18.8770 18.9970 18.9970 19.0146 19.0146 19.0251 19.0251 19.0803 19.0803 19.1093 19.1093 19.3252 19.3252 19.3741 19.3741 19.4090 19.4090 19.4211 19.4211 19.4727 19.4727 19.4858 19.4858 19.8126 19.8126 20.0575 20.0575 20.1160 20.1160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9994 0.9994 0.4761 0.4761 0.2353 0.2353 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 7409 PWs) bands (ev): -46.2165 -46.2165 -46.1853 -46.1853 -46.1844 -46.1844 -46.1678 -46.1678 -46.1614 -46.1614 -46.1611 -46.1611 -45.8138 -45.8138 -45.8126 -45.8126 -45.5997 -45.5997 -45.5993 -45.5993 -20.6945 -20.6945 -20.6907 -20.6907 -20.6872 -20.6872 -20.6691 -20.6691 -20.6247 -20.6247 -20.5577 -20.5577 -20.5267 -20.5267 -20.5260 -20.5260 -20.1804 -20.1804 -20.1319 -20.1319 -19.9273 -19.9273 -19.9191 -19.9191 -19.9122 -19.9122 -19.9015 -19.9015 -19.8324 -19.8324 -19.8045 -19.8045 -19.7868 -19.7868 -19.7661 -19.7661 -19.7343 -19.7343 -19.7083 -19.7083 -19.7061 -19.7061 -19.6695 -19.6695 -19.6048 -19.6048 -19.6038 -19.6038 -19.4289 -19.4289 -19.4154 -19.4154 -19.2667 -19.2667 -19.2630 -19.2630 -18.8882 -18.8882 -18.8879 -18.8879 1.7044 1.7044 3.6702 3.6702 4.4556 4.4556 5.4504 5.4504 5.6224 5.6224 7.1711 7.1711 7.2096 7.2096 7.6603 7.6603 10.7273 10.7273 10.9073 10.9073 11.1026 11.1026 11.4814 11.4814 11.5015 11.5015 12.0486 12.0486 12.3258 12.3258 12.3902 12.3902 12.8325 12.8325 12.8633 12.8633 12.8983 12.8983 12.9046 12.9046 13.4734 13.4734 13.4867 13.4867 13.5077 13.5077 13.5576 13.5576 14.2976 14.2976 14.6096 14.6096 14.7883 14.7883 14.8522 14.8522 14.9072 14.9072 14.9087 14.9087 15.3645 15.3645 15.5668 15.5668 15.8802 15.8802 16.0814 16.0814 16.2237 16.2237 16.3019 16.3019 16.3237 16.3237 16.4672 16.4672 17.2736 17.2736 17.4087 17.4087 18.0415 18.0415 18.1987 18.1987 18.3752 18.3752 18.4092 18.4092 18.6220 18.6220 18.6849 18.6849 18.8332 18.8332 19.0344 19.0344 19.0446 19.0446 19.2872 19.2872 19.4863 19.4863 19.7566 19.7566 19.7874 19.7874 19.7912 19.7912 19.8628 19.8628 19.9224 19.9224 20.0472 20.0472 20.1033 20.1033 20.1175 20.1175 20.1426 20.1426 20.2098 20.2098 20.3109 20.3109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.9843 0.9843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2884 ( 7402 PWs) bands (ev): -46.2118 -46.2118 -46.1829 -46.1829 -46.1822 -46.1822 -46.1724 -46.1724 -46.1636 -46.1636 -46.1633 -46.1633 -45.7937 -45.7937 -45.7928 -45.7928 -45.6205 -45.6205 -45.6202 -45.6202 -20.6954 -20.6954 -20.6842 -20.6842 -20.6732 -20.6732 -20.6715 -20.6715 -20.6333 -20.6333 -20.5683 -20.5683 -20.4473 -20.4473 -20.4455 -20.4455 -20.1786 -20.1786 -20.1342 -20.1342 -19.9347 -19.9347 -19.9326 -19.9326 -19.9002 -19.9002 -19.8913 -19.8913 -19.8229 -19.8229 -19.8085 -19.8085 -19.7820 -19.7820 -19.7547 -19.7547 -19.7363 -19.7363 -19.7276 -19.7276 -19.7047 -19.7047 -19.6756 -19.6756 -19.5840 -19.5840 -19.5797 -19.5797 -19.4146 -19.4146 -19.4023 -19.4023 -19.2833 -19.2833 -19.2786 -19.2786 -18.9989 -18.9989 -18.9985 -18.9985 1.8591 1.8591 3.4263 3.4263 4.6562 4.6562 5.6218 5.6218 5.7771 5.7771 7.0530 7.0530 7.0778 7.0778 7.1963 7.1963 10.6712 10.6712 10.8798 10.8798 11.1638 11.1638 11.2306 11.2306 11.5947 11.5947 12.2313 12.2313 12.3777 12.3777 12.4706 12.4706 12.9556 12.9556 13.0718 13.0718 13.1279 13.1279 13.1811 13.1811 13.4689 13.4689 13.5633 13.5633 13.6511 13.6511 13.8377 13.8377 14.1006 14.1006 14.4562 14.4562 14.5505 14.5505 14.7001 14.7001 14.9173 14.9173 15.1124 15.1124 15.1199 15.1199 15.7460 15.7460 15.8020 15.8020 15.9650 15.9650 16.3888 16.3888 16.4574 16.4574 16.5684 16.5684 16.6488 16.6488 17.4458 17.4458 17.5519 17.5519 17.8612 17.8612 18.0745 18.0745 18.3096 18.3096 18.4072 18.4072 18.4776 18.4776 18.6669 18.6669 18.6998 18.6998 18.9037 18.9037 18.9848 18.9848 19.2263 19.2263 19.4664 19.4664 19.4880 19.4880 19.6584 19.6584 19.6954 19.6954 19.7482 19.7482 19.7608 19.7608 19.8444 19.8444 19.8798 19.8798 20.0523 20.0523 20.1633 20.1633 20.2698 20.2698 20.2830 20.2830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.2916 0.2916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5768 ( 7424 PWs) bands (ev): -46.1996 -46.1996 -46.1846 -46.1846 -46.1768 -46.1768 -46.1764 -46.1764 -46.1694 -46.1694 -46.1693 -46.1693 -45.7408 -45.7408 -45.7403 -45.7403 -45.6745 -45.6745 -45.6745 -45.6745 -20.6892 -20.6892 -20.6798 -20.6798 -20.6727 -20.6727 -20.6535 -20.6535 -20.6385 -20.6385 -20.5986 -20.5986 -20.2844 -20.2844 -20.2735 -20.2735 -20.1922 -20.1922 -20.1618 -20.1618 -19.9511 -19.9511 -19.9459 -19.9459 -19.8680 -19.8680 -19.8570 -19.8570 -19.8377 -19.8377 -19.8014 -19.8014 -19.7834 -19.7834 -19.7787 -19.7787 -19.7251 -19.7251 -19.7188 -19.7188 -19.7076 -19.7076 -19.6955 -19.6955 -19.4886 -19.4886 -19.4816 -19.4816 -19.3761 -19.3761 -19.3666 -19.3666 -19.3253 -19.3253 -19.3186 -19.3186 -19.2589 -19.2589 -19.2560 -19.2560 2.2847 2.2847 2.8706 2.8706 5.2375 5.2375 6.0800 6.0800 6.0937 6.0937 6.2507 6.2507 6.7049 6.7049 6.7260 6.7260 10.5637 10.5637 10.8086 10.8086 11.1241 11.1241 11.3151 11.3151 12.1593 12.1593 12.3761 12.3761 12.5443 12.5443 12.6786 12.6786 12.8900 12.8900 13.2334 13.2334 13.2533 13.2533 13.3991 13.3991 13.4454 13.4454 13.5202 13.5202 13.6359 13.6359 13.8435 13.8435 13.8994 13.8994 14.1321 14.1321 14.7708 14.7708 14.8387 14.8387 15.0100 15.0100 15.1906 15.1906 15.2415 15.2415 15.6753 15.6753 16.0587 16.0587 16.0792 16.0792 16.3957 16.3957 16.4303 16.4303 17.1727 17.1727 17.3061 17.3061 17.6044 17.6044 17.6696 17.6696 17.8078 17.8078 17.9484 17.9484 18.0260 18.0260 18.2325 18.2325 18.4280 18.4280 18.5177 18.5177 18.5734 18.5734 18.7705 18.7705 18.8730 18.8730 18.9931 18.9931 19.0520 19.0520 19.1911 19.1911 19.2451 19.2451 19.3680 19.3680 19.4185 19.4185 19.4848 19.4848 19.6955 19.6955 19.7461 19.7461 19.8282 19.8282 19.9869 19.9869 20.2495 20.2495 20.2904 20.2904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9403 0.9403 0.0212 0.0212 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7418 PWs) bands (ev): -46.2154 -46.2154 -46.1862 -46.1862 -46.1845 -46.1845 -46.1678 -46.1678 -46.1616 -46.1616 -46.1610 -46.1610 -45.8134 -45.8134 -45.8129 -45.8129 -45.5996 -45.5996 -45.5995 -45.5995 -20.6949 -20.6949 -20.6943 -20.6943 -20.6885 -20.6885 -20.6698 -20.6698 -20.6206 -20.6206 -20.5546 -20.5546 -20.5279 -20.5279 -20.5261 -20.5261 -20.1676 -20.1676 -20.1450 -20.1450 -19.9319 -19.9319 -19.9216 -19.9216 -19.9075 -19.9075 -19.8982 -19.8982 -19.8349 -19.8349 -19.7982 -19.7982 -19.7908 -19.7908 -19.7719 -19.7719 -19.7312 -19.7312 -19.7127 -19.7127 -19.6879 -19.6879 -19.6743 -19.6743 -19.6052 -19.6052 -19.6033 -19.6033 -19.4257 -19.4257 -19.4246 -19.4246 -19.2661 -19.2661 -19.2644 -19.2644 -18.8882 -18.8882 -18.8881 -18.8881 1.7624 1.7624 3.6703 3.6703 4.5184 4.5184 5.1655 5.1655 5.5379 5.5379 7.2093 7.2093 7.2506 7.2506 7.8201 7.8201 10.3923 10.3923 11.2364 11.2364 11.2791 11.2791 11.4911 11.4911 11.7214 11.7214 11.7779 11.7779 12.3256 12.3256 12.6222 12.6222 12.6403 12.6403 12.8527 12.8527 12.9102 12.9102 13.3702 13.3702 13.4091 13.4091 13.5086 13.5086 13.6696 13.6696 13.7224 13.7224 13.8900 13.8900 14.3836 14.3836 14.4175 14.4175 14.5653 14.5653 14.8491 14.8491 15.0288 15.0288 15.1100 15.1100 15.7601 15.7601 16.0810 16.0810 16.1605 16.1605 16.3223 16.3223 16.5603 16.5603 16.6526 16.6526 16.7118 16.7118 17.1114 17.1114 17.3591 17.3591 17.8299 17.8299 17.8374 17.8374 18.0227 18.0227 18.2039 18.2039 18.3326 18.3326 18.5972 18.5972 18.8112 18.8112 19.0287 19.0287 19.1352 19.1352 19.2956 19.2956 19.5849 19.5849 19.6859 19.6859 19.7163 19.7163 19.7254 19.7254 19.7589 19.7589 19.8560 19.8560 19.9323 19.9323 19.9443 19.9443 20.1095 20.1095 20.1457 20.1457 20.2032 20.2032 20.4009 20.4009 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2884 ( 7406 PWs) bands (ev): -46.2109 -46.2109 -46.1837 -46.1837 -46.1823 -46.1823 -46.1724 -46.1724 -46.1638 -46.1638 -46.1634 -46.1634 -45.7934 -45.7934 -45.7930 -45.7930 -45.6204 -45.6204 -45.6203 -45.6203 -20.6958 -20.6958 -20.6854 -20.6854 -20.6756 -20.6756 -20.6723 -20.6723 -20.6296 -20.6296 -20.5656 -20.5656 -20.4473 -20.4473 -20.4468 -20.4468 -20.1664 -20.1664 -20.1461 -20.1461 -19.9409 -19.9409 -19.9297 -19.9297 -19.9023 -19.9023 -19.8866 -19.8866 -19.8211 -19.8211 -19.8013 -19.8013 -19.7914 -19.7914 -19.7602 -19.7602 -19.7364 -19.7364 -19.7287 -19.7287 -19.6912 -19.6912 -19.6816 -19.6816 -19.5821 -19.5821 -19.5785 -19.5785 -19.4115 -19.4115 -19.4091 -19.4091 -19.2821 -19.2821 -19.2800 -19.2800 -18.9989 -18.9989 -18.9985 -18.9985 1.9079 1.9079 3.4269 3.4269 4.7452 4.7452 5.3396 5.3396 5.6949 5.6949 7.0653 7.0653 7.0722 7.0722 7.3335 7.3335 10.5978 10.5978 11.1120 11.1120 11.1574 11.1574 11.4746 11.4746 11.6370 11.6370 11.9903 11.9903 12.6344 12.6344 12.6918 12.6918 12.7582 12.7582 12.7722 12.7722 13.2685 13.2685 13.4018 13.4018 13.4277 13.4277 13.5163 13.5163 13.6790 13.6790 13.8906 13.8906 14.0069 14.0069 14.0788 14.0788 14.3702 14.3702 14.6172 14.6172 14.8451 14.8451 15.1453 15.1453 15.2495 15.2495 15.8094 15.8094 15.9195 15.9195 16.2961 16.2961 16.4701 16.4701 16.5143 16.5143 16.7368 16.7368 16.9167 16.9167 17.0379 17.0379 17.5036 17.5036 17.6975 17.6975 18.0406 18.0406 18.0600 18.0600 18.1575 18.1575 18.3952 18.3952 18.4662 18.4662 18.5750 18.5750 18.7463 18.7463 18.8981 18.8981 19.1982 19.1982 19.2809 19.2809 19.5232 19.5232 19.5645 19.5645 19.6307 19.6307 19.7834 19.7834 19.8315 19.8315 19.8328 19.8328 20.0440 20.0440 20.0885 20.0885 20.0976 20.0976 20.1489 20.1489 20.3976 20.3976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.4877 0.4877 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5768 ( 7426 PWs) bands (ev): -46.1990 -46.1990 -46.1843 -46.1843 -46.1774 -46.1774 -46.1765 -46.1765 -46.1696 -46.1696 -46.1694 -46.1694 -45.7406 -45.7406 -45.7404 -45.7404 -45.6745 -45.6745 -45.6745 -45.6745 -20.6896 -20.6896 -20.6805 -20.6805 -20.6720 -20.6720 -20.6509 -20.6509 -20.6393 -20.6393 -20.5976 -20.5976 -20.2815 -20.2815 -20.2761 -20.2761 -20.1836 -20.1836 -20.1697 -20.1697 -19.9545 -19.9545 -19.9515 -19.9515 -19.8610 -19.8610 -19.8574 -19.8574 -19.8282 -19.8282 -19.8091 -19.8091 -19.7876 -19.7876 -19.7801 -19.7801 -19.7278 -19.7278 -19.7184 -19.7184 -19.7021 -19.7021 -19.6998 -19.6998 -19.4860 -19.4860 -19.4816 -19.4816 -19.3732 -19.3732 -19.3696 -19.3696 -19.3231 -19.3231 -19.3203 -19.3203 -19.2577 -19.2577 -19.2563 -19.2563 2.3126 2.3126 2.8795 2.8795 5.3902 5.3902 5.8250 5.8250 6.1048 6.1048 6.3388 6.3388 6.5207 6.5207 6.6646 6.6646 10.6383 10.6383 10.9469 10.9469 11.8152 11.8152 11.9194 11.9194 11.9454 11.9454 11.9751 11.9751 12.4924 12.4924 12.6186 12.6186 12.6268 12.6268 12.7670 12.7670 13.0772 13.0772 13.5082 13.5082 13.5317 13.5317 13.5715 13.5715 13.6078 13.6078 13.7043 13.7043 13.8162 13.8162 13.9300 13.9300 14.7965 14.7965 14.8109 14.8109 15.2636 15.2636 15.4666 15.4666 15.5152 15.5152 15.6582 15.6582 16.1437 16.1437 16.2777 16.2777 16.7505 16.7505 16.7583 16.7583 16.9942 16.9942 17.1628 17.1628 17.2644 17.2644 17.2828 17.2828 17.4254 17.4254 17.8160 17.8160 18.0163 18.0163 18.0992 18.0992 18.1919 18.1919 18.4390 18.4390 18.4495 18.4495 18.7244 18.7244 18.9065 18.9065 19.0300 19.0300 19.1376 19.1376 19.2347 19.2347 19.2911 19.2911 19.3448 19.3448 19.3891 19.3891 19.4410 19.4410 20.0163 20.0163 20.0182 20.0182 20.0242 20.0242 20.1176 20.1176 20.1363 20.1363 20.2362 20.2362 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8751 0.8751 0.7640 0.7640 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 7366 PWs) bands (ev): -46.2154 -46.2154 -46.1858 -46.1858 -46.1849 -46.1849 -46.1678 -46.1678 -46.1615 -46.1615 -46.1612 -46.1612 -45.8134 -45.8134 -45.8129 -45.8129 -45.5996 -45.5996 -45.5994 -45.5994 -20.6953 -20.6953 -20.6928 -20.6928 -20.6897 -20.6897 -20.6698 -20.6698 -20.6206 -20.6206 -20.5545 -20.5545 -20.5277 -20.5277 -20.5262 -20.5262 -20.1674 -20.1674 -20.1452 -20.1452 -19.9319 -19.9319 -19.9207 -19.9207 -19.9091 -19.9091 -19.8977 -19.8977 -19.8351 -19.8351 -19.8008 -19.8008 -19.7913 -19.7913 -19.7658 -19.7658 -19.7331 -19.7331 -19.7130 -19.7130 -19.6891 -19.6891 -19.6738 -19.6738 -19.6061 -19.6061 -19.6024 -19.6024 -19.4269 -19.4269 -19.4232 -19.4232 -19.2661 -19.2661 -19.2644 -19.2644 -18.8882 -18.8882 -18.8881 -18.8881 1.7617 1.7617 3.6703 3.6703 4.5731 4.5731 5.0403 5.0403 5.6069 5.6069 7.0960 7.0960 7.4595 7.4595 7.7236 7.7236 10.4543 10.4543 11.1005 11.1005 11.2879 11.2879 11.5100 11.5100 11.6976 11.6976 11.9100 11.9100 12.2986 12.2986 12.3493 12.3493 12.8601 12.8601 12.8952 12.8952 12.9154 12.9154 13.2110 13.2110 13.3920 13.3920 13.6805 13.6805 13.7237 13.7237 13.7348 13.7348 14.0332 14.0332 14.1357 14.1357 14.4734 14.4734 14.4804 14.4804 14.8917 14.8917 14.9621 14.9621 15.1255 15.1255 15.8031 15.8031 16.1018 16.1018 16.1378 16.1378 16.2790 16.2790 16.6481 16.6481 16.7110 16.7110 16.7464 16.7464 17.2565 17.2565 17.2927 17.2927 17.6728 17.6728 17.6993 17.6993 17.7157 17.7157 18.4610 18.4610 18.7620 18.7620 18.7901 18.7901 18.8170 18.8170 18.8797 18.8797 19.1081 19.1081 19.2276 19.2276 19.3419 19.3419 19.5338 19.5338 19.6160 19.6160 19.7119 19.7119 19.7491 19.7491 19.8096 19.8096 19.8691 19.8691 19.9214 19.9214 19.9577 19.9577 20.2065 20.2065 20.3210 20.3210 20.3914 20.3914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5820 0.5820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2884 ( 7407 PWs) bands (ev): -46.2109 -46.2109 -46.1834 -46.1834 -46.1826 -46.1826 -46.1724 -46.1724 -46.1637 -46.1637 -46.1635 -46.1635 -45.7934 -45.7934 -45.7930 -45.7930 -45.6204 -45.6204 -45.6203 -45.6203 -20.6957 -20.6957 -20.6855 -20.6855 -20.6754 -20.6754 -20.6725 -20.6725 -20.6296 -20.6296 -20.5655 -20.5655 -20.4477 -20.4477 -20.4464 -20.4464 -20.1663 -20.1663 -20.1462 -20.1462 -19.9409 -19.9409 -19.9298 -19.9298 -19.9025 -19.9025 -19.8866 -19.8866 -19.8205 -19.8205 -19.8021 -19.8021 -19.7923 -19.7923 -19.7559 -19.7559 -19.7385 -19.7385 -19.7291 -19.7291 -19.6919 -19.6919 -19.6813 -19.6813 -19.5818 -19.5818 -19.5788 -19.5788 -19.4123 -19.4123 -19.4082 -19.4082 -19.2822 -19.2822 -19.2798 -19.2798 -18.9989 -18.9989 -18.9985 -18.9985 1.9073 1.9073 3.4270 3.4270 4.7902 4.7902 5.2410 5.2410 5.7460 5.7460 6.9648 6.9648 7.2335 7.2335 7.2827 7.2827 10.7163 10.7163 10.8398 10.8398 11.1490 11.1490 11.6110 11.6110 11.7171 11.7171 12.0261 12.0261 12.6022 12.6022 12.6045 12.6045 12.6693 12.6693 12.8740 12.8740 13.0944 13.0944 13.2924 13.2924 13.4922 13.4922 13.6936 13.6936 13.7919 13.7919 13.8091 13.8091 14.0885 14.0885 14.1955 14.1955 14.3682 14.3682 14.4068 14.4068 14.9233 14.9233 15.0748 15.0748 15.2101 15.2101 15.9479 15.9479 16.1007 16.1007 16.1862 16.1862 16.4024 16.4024 16.4923 16.4923 16.5926 16.5926 16.9781 16.9781 17.0574 17.0574 17.5326 17.5326 17.6992 17.6992 17.7255 17.7255 18.1506 18.1506 18.3284 18.3284 18.3562 18.3562 18.5309 18.5309 18.7190 18.7190 18.8185 18.8185 18.9556 18.9556 19.1965 19.1965 19.2707 19.2707 19.3339 19.3339 19.4591 19.4591 19.5888 19.5888 19.7384 19.7384 19.8329 19.8329 19.8427 19.8427 19.9628 19.9628 20.0497 20.0497 20.2231 20.2231 20.2284 20.2284 20.2594 20.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5768 ( 7423 PWs) bands (ev): -46.1990 -46.1990 -46.1843 -46.1843 -46.1771 -46.1771 -46.1767 -46.1767 -46.1695 -46.1695 -46.1695 -46.1695 -45.7406 -45.7406 -45.7404 -45.7404 -45.6745 -45.6745 -45.6745 -45.6745 -20.6896 -20.6896 -20.6805 -20.6805 -20.6720 -20.6720 -20.6509 -20.6509 -20.6393 -20.6393 -20.5975 -20.5975 -20.2814 -20.2814 -20.2763 -20.2763 -20.1835 -20.1835 -20.1697 -20.1697 -19.9545 -19.9545 -19.9518 -19.9518 -19.8609 -19.8609 -19.8568 -19.8568 -19.8286 -19.8286 -19.8092 -19.8092 -19.7875 -19.7875 -19.7802 -19.7802 -19.7274 -19.7274 -19.7187 -19.7187 -19.7025 -19.7025 -19.6995 -19.6995 -19.4858 -19.4858 -19.4818 -19.4818 -19.3736 -19.3736 -19.3691 -19.3691 -19.3234 -19.3234 -19.3200 -19.3200 -19.2577 -19.2577 -19.2563 -19.2563 2.3123 2.3123 2.8795 2.8795 5.4076 5.4076 5.8018 5.8018 6.1094 6.1094 6.3294 6.3294 6.5745 6.5745 6.6147 6.6147 10.7624 10.7624 11.2826 11.2826 11.3223 11.3223 11.4136 11.4136 11.9984 11.9984 12.2257 12.2257 12.6144 12.6144 12.6295 12.6295 12.7778 12.7778 12.9557 12.9557 13.0031 13.0031 13.4862 13.4862 13.4969 13.4969 13.5622 13.5622 13.6231 13.6231 13.6682 13.6682 13.6880 13.6880 13.8912 13.8912 15.0484 15.0484 15.0858 15.0858 15.1323 15.1323 15.1651 15.1651 15.5089 15.5089 15.7489 15.7489 16.2141 16.2141 16.3132 16.3132 16.5141 16.5141 16.5189 16.5189 16.8557 16.8557 16.9919 16.9919 17.4113 17.4113 17.6859 17.6859 17.7233 17.7233 17.8454 17.8454 17.8957 17.8957 18.2304 18.2304 18.2937 18.2937 18.4137 18.4137 18.4197 18.4197 18.6083 18.6083 18.8479 18.8479 18.8589 18.8589 18.9594 18.9594 19.0852 19.0852 19.3140 19.3140 19.3216 19.3216 19.4041 19.4041 19.6571 19.6571 19.9775 19.9775 19.9837 19.9837 20.0812 20.0812 20.1902 20.1902 20.2549 20.2549 20.3053 20.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9783 0.9783 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.2884 ( 7407 PWs) bands (ev): -46.2109 -46.2109 -46.1834 -46.1834 -46.1826 -46.1826 -46.1724 -46.1724 -46.1637 -46.1637 -46.1635 -46.1635 -45.7934 -45.7934 -45.7930 -45.7930 -45.6204 -45.6204 -45.6203 -45.6203 -20.6957 -20.6957 -20.6855 -20.6855 -20.6754 -20.6754 -20.6725 -20.6725 -20.6296 -20.6296 -20.5655 -20.5655 -20.4477 -20.4477 -20.4464 -20.4464 -20.1663 -20.1663 -20.1462 -20.1462 -19.9409 -19.9409 -19.9298 -19.9298 -19.9025 -19.9025 -19.8866 -19.8866 -19.8205 -19.8205 -19.8021 -19.8021 -19.7923 -19.7923 -19.7559 -19.7559 -19.7385 -19.7385 -19.7291 -19.7291 -19.6919 -19.6919 -19.6813 -19.6813 -19.5818 -19.5818 -19.5788 -19.5788 -19.4123 -19.4123 -19.4082 -19.4082 -19.2822 -19.2822 -19.2798 -19.2798 -18.9989 -18.9989 -18.9985 -18.9985 1.9073 1.9073 3.4270 3.4270 4.7902 4.7902 5.2410 5.2410 5.7460 5.7460 6.9648 6.9648 7.2335 7.2335 7.2827 7.2827 10.7163 10.7163 10.8398 10.8398 11.1490 11.1490 11.6110 11.6110 11.7171 11.7171 12.0262 12.0262 12.6022 12.6022 12.6045 12.6045 12.6693 12.6693 12.8740 12.8740 13.0944 13.0944 13.2924 13.2924 13.4922 13.4922 13.6936 13.6936 13.7919 13.7919 13.8091 13.8091 14.0885 14.0885 14.1955 14.1955 14.3682 14.3682 14.4068 14.4068 14.9233 14.9233 15.0748 15.0748 15.2101 15.2101 15.9479 15.9479 16.1007 16.1007 16.1862 16.1862 16.4024 16.4024 16.4923 16.4923 16.5926 16.5926 16.9781 16.9781 17.0574 17.0574 17.5326 17.5326 17.6992 17.6992 17.7255 17.7255 18.1506 18.1506 18.3284 18.3284 18.3562 18.3562 18.5309 18.5309 18.7190 18.7190 18.8185 18.8185 18.9556 18.9556 19.1965 19.1965 19.2707 19.2707 19.3339 19.3339 19.4591 19.4591 19.5888 19.5888 19.7384 19.7384 19.8329 19.8329 19.8427 19.8427 19.9628 19.9628 20.0497 20.0497 20.2231 20.2231 20.2284 20.2284 20.2594 20.2594 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.2500-0.4330 0.5768 ( 7423 PWs) bands (ev): -46.1990 -46.1990 -46.1843 -46.1843 -46.1771 -46.1771 -46.1767 -46.1767 -46.1695 -46.1695 -46.1695 -46.1695 -45.7406 -45.7406 -45.7404 -45.7404 -45.6745 -45.6745 -45.6745 -45.6745 -20.6896 -20.6896 -20.6805 -20.6805 -20.6720 -20.6720 -20.6509 -20.6509 -20.6393 -20.6393 -20.5975 -20.5975 -20.2814 -20.2814 -20.2763 -20.2763 -20.1835 -20.1835 -20.1697 -20.1697 -19.9545 -19.9545 -19.9518 -19.9518 -19.8609 -19.8609 -19.8567 -19.8567 -19.8286 -19.8286 -19.8092 -19.8092 -19.7875 -19.7875 -19.7802 -19.7802 -19.7274 -19.7274 -19.7187 -19.7187 -19.7025 -19.7025 -19.6995 -19.6995 -19.4858 -19.4858 -19.4818 -19.4818 -19.3736 -19.3736 -19.3691 -19.3691 -19.3234 -19.3234 -19.3200 -19.3200 -19.2577 -19.2577 -19.2563 -19.2563 2.3123 2.3123 2.8795 2.8795 5.4076 5.4076 5.8018 5.8018 6.1094 6.1094 6.3294 6.3294 6.5745 6.5745 6.6147 6.6147 10.7624 10.7624 11.2826 11.2826 11.3223 11.3223 11.4136 11.4136 11.9984 11.9984 12.2257 12.2257 12.6144 12.6144 12.6295 12.6295 12.7778 12.7778 12.9557 12.9557 13.0032 13.0032 13.4862 13.4862 13.4969 13.4969 13.5622 13.5622 13.6231 13.6231 13.6682 13.6682 13.6880 13.6880 13.8912 13.8912 15.0484 15.0484 15.0858 15.0858 15.1323 15.1323 15.1651 15.1651 15.5089 15.5089 15.7489 15.7489 16.2141 16.2141 16.3132 16.3132 16.5141 16.5141 16.5189 16.5189 16.8557 16.8557 16.9919 16.9919 17.4113 17.4113 17.6859 17.6859 17.7233 17.7233 17.8454 17.8454 17.8958 17.8958 18.2304 18.2304 18.2937 18.2937 18.4137 18.4137 18.4197 18.4197 18.6083 18.6083 18.8479 18.8479 18.8589 18.8589 18.9594 18.9594 19.0851 19.0851 19.3140 19.3140 19.3216 19.3216 19.4041 19.4041 19.6571 19.6571 19.9775 19.9775 19.9837 19.9837 20.0812 20.0812 20.1901 20.1901 20.2549 20.2549 20.3053 20.3053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9783 0.9783 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 18.4655 ev ! total energy = -1581.58986081 Ry Harris-Foulkes estimate = -1581.58986081 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -467.99809943 Ry hartree contribution = 336.68009936 Ry xc contribution = -243.94354526 Ry ewald contribution = -1206.32742832 Ry smearing contrib. (-TS) = -0.00088715 Ry convergence has been achieved in 17 iterations Writing output data file V5P3N.save init_run : 6.69s CPU 7.02s WALL ( 1 calls) electrons : 360.57s CPU 369.51s WALL ( 1 calls) Called by init_run: wfcinit : 5.53s CPU 5.59s WALL ( 1 calls) potinit : 0.15s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 311.98s CPU 314.60s WALL ( 17 calls) sum_band : 41.22s CPU 44.46s WALL ( 17 calls) v_of_rho : 0.46s CPU 0.47s WALL ( 18 calls) v_h : 0.04s CPU 0.04s WALL ( 18 calls) v_xc : 0.42s CPU 0.43s WALL ( 18 calls) newd : 6.77s CPU 9.97s WALL ( 18 calls) mix_rho : 0.27s CPU 0.25s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.47s CPU 0.49s WALL ( 490 calls) cegterg : 303.33s CPU 305.85s WALL ( 238 calls) Called by sum_band: sum_band:bec : 5.18s CPU 5.19s WALL ( 238 calls) addusdens : 4.58s CPU 7.59s WALL ( 17 calls) Called by *egterg: h_psi : 140.22s CPU 141.41s WALL ( 1243 calls) s_psi : 25.75s CPU 25.69s WALL ( 1243 calls) g_psi : 0.15s CPU 0.22s WALL ( 991 calls) cdiaghg : 111.50s CPU 112.93s WALL ( 1229 calls) cegterg:over : 11.49s CPU 11.44s WALL ( 991 calls) cegterg:upda : 9.08s CPU 9.04s WALL ( 991 calls) cegterg:last : 3.84s CPU 3.81s WALL ( 247 calls) cdiaghg:chol : 7.56s CPU 7.69s WALL ( 1229 calls) cdiaghg:inve : 5.88s CPU 6.04s WALL ( 1229 calls) cdiaghg:para : 11.17s CPU 11.13s WALL ( 2458 calls) Called by h_psi: h_psi:vloc : 100.92s CPU 101.98s WALL ( 1243 calls) h_psi:vnl : 38.87s CPU 38.98s WALL ( 1243 calls) add_vuspsi : 21.23s CPU 21.28s WALL ( 1243 calls) General routines calbec : 24.04s CPU 24.11s WALL ( 1481 calls) fft : 0.94s CPU 0.95s WALL ( 542 calls) ffts : 0.03s CPU 0.04s WALL ( 140 calls) fftw : 105.01s CPU 105.84s WALL ( 626040 calls) interpolate : 0.29s CPU 0.30s WALL ( 140 calls) Parallel routines fft_scatter : 33.90s CPU 34.65s WALL ( 626722 calls) PWSCF : 6m12.68s CPU 6m27.20s WALL This run was terminated on: 21: 1:58 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=