Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54: 2 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 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 66 38 10 3162 1392 208 Max 67 39 11 3168 1413 217 Sum 2383 1369 385 113935 50395 7637 bravais-lattice index = 14 lattice parameter (alat) = 10.2990 a.u. unit-cell volume = 1156.0973 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 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)= 10.299007 celldm(2)= 1.000000 celldm(3)= 1.222018 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 1.222018 ) 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 0.818318 ) 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 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 [1,0,0] 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 [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 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 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2045796), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.4091592), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.2045796), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.4091592), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.2045796), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.4091592), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.2045796), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.4091592), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.2045796), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.4091592), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.2045796), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.4091592), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.2045796), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.4091592), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.2045796), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.2045796), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.2045796), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 113935 G-vectors FFT dimensions: ( 60, 60, 75) Smooth grid: 50395 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 368, 96) NL pseudopotentials 0.55 Mb ( 184, 196) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 3164) G-vector shells 0.01 Mb ( 1429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 368, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 0.57 Mb ( 196, 2, 96) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000007 0.000000 Initial potential from superposition of free atoms starting charge 79.99996, renormalised to 80.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 28.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.0 secs total energy = -399.01565740 Ry Harris-Foulkes estimate = -402.98577658 Ry estimated scf accuracy < 4.94730334 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 4.0 total cpu time spent up to now is 17.5 secs total energy = -400.57564645 Ry Harris-Foulkes estimate = -413.26891687 Ry estimated scf accuracy < 46.00101529 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 4.9 total cpu time spent up to now is 26.2 secs total energy = -401.40853514 Ry Harris-Foulkes estimate = -404.59994327 Ry estimated scf accuracy < 25.87070844 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 30.6 secs total energy = -402.19942494 Ry Harris-Foulkes estimate = -402.85429492 Ry estimated scf accuracy < 5.95287210 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.18E-03, avg # of iterations = 1.0 total cpu time spent up to now is 35.1 secs total energy = -402.46550117 Ry Harris-Foulkes estimate = -402.68493445 Ry estimated scf accuracy < 1.47138433 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-03, avg # of iterations = 1.2 total cpu time spent up to now is 39.6 secs total energy = -402.50756942 Ry Harris-Foulkes estimate = -402.55113770 Ry estimated scf accuracy < 0.09694176 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 4.1 total cpu time spent up to now is 49.1 secs total energy = -402.62695853 Ry Harris-Foulkes estimate = -402.72109456 Ry estimated scf accuracy < 2.15115872 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 1.0 total cpu time spent up to now is 53.5 secs total energy = -402.58601703 Ry Harris-Foulkes estimate = -402.67855235 Ry estimated scf accuracy < 0.65037965 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.2 total cpu time spent up to now is 59.1 secs total energy = -402.61379201 Ry Harris-Foulkes estimate = -402.62436061 Ry estimated scf accuracy < 0.21309689 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.9 total cpu time spent up to now is 65.3 secs total energy = -402.61890958 Ry Harris-Foulkes estimate = -402.62709675 Ry estimated scf accuracy < 0.20912414 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 70.5 secs total energy = -402.61999645 Ry Harris-Foulkes estimate = -402.62265553 Ry estimated scf accuracy < 0.04248923 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-05, avg # of iterations = 1.9 total cpu time spent up to now is 75.3 secs total energy = -402.62183971 Ry Harris-Foulkes estimate = -402.62195383 Ry estimated scf accuracy < 0.00154994 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 4.2 total cpu time spent up to now is 84.3 secs total energy = -402.62184227 Ry Harris-Foulkes estimate = -402.62266894 Ry estimated scf accuracy < 0.00224464 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-06, avg # of iterations = 4.6 total cpu time spent up to now is 91.1 secs total energy = -402.62217482 Ry Harris-Foulkes estimate = -402.62219310 Ry estimated scf accuracy < 0.00015878 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-07, avg # of iterations = 3.0 total cpu time spent up to now is 97.2 secs total energy = -402.62219832 Ry Harris-Foulkes estimate = -402.62220165 Ry estimated scf accuracy < 0.00003209 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-08, avg # of iterations = 2.9 total cpu time spent up to now is 102.4 secs total energy = -402.62220173 Ry Harris-Foulkes estimate = -402.62220110 Ry estimated scf accuracy < 0.00000369 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 4.0 total cpu time spent up to now is 111.2 secs total energy = -402.62220124 Ry Harris-Foulkes estimate = -402.62220415 Ry estimated scf accuracy < 0.00001308 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 4.1 total cpu time spent up to now is 117.5 secs total energy = -402.62219957 Ry Harris-Foulkes estimate = -402.62220177 Ry estimated scf accuracy < 0.00000394 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-09, avg # of iterations = 5.0 total cpu time spent up to now is 126.3 secs total energy = -402.62220097 Ry Harris-Foulkes estimate = -402.62220148 Ry estimated scf accuracy < 0.00000202 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-09, avg # of iterations = 1.0 total cpu time spent up to now is 130.7 secs total energy = -402.62220059 Ry Harris-Foulkes estimate = -402.62220101 Ry estimated scf accuracy < 0.00000106 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-09, avg # of iterations = 4.0 total cpu time spent up to now is 138.4 secs total energy = -402.62220098 Ry Harris-Foulkes estimate = -402.62220108 Ry estimated scf accuracy < 0.00000034 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 4.0 total cpu time spent up to now is 144.2 secs total energy = -402.62220100 Ry Harris-Foulkes estimate = -402.62220101 Ry estimated scf accuracy < 0.00000006 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-11, avg # of iterations = 4.2 total cpu time spent up to now is 150.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6303 PWs) bands (ev): -25.0966 -25.0966 -25.0322 -25.0322 -19.7348 -19.7348 -19.7327 -19.7327 -19.6998 -19.6998 -19.6977 -19.6977 -16.0441 -16.0441 -15.7964 -15.7964 -15.1593 -15.1593 -14.9735 -14.9735 -11.6458 -11.6458 -11.3220 -11.3220 -8.7230 -8.7230 -8.4954 -8.4954 -7.3078 -7.3078 -6.8937 -6.8937 -6.8891 -6.8891 -6.7901 -6.7901 -6.7856 -6.7856 -6.6350 -6.6350 -2.2159 -2.2159 -2.1996 -2.1996 -2.1117 -2.1117 -2.0934 -2.0934 -2.0652 -2.0652 -2.0604 -2.0604 -1.8614 -1.8614 -1.8543 -1.8543 -1.5457 -1.5457 -1.4778 -1.4778 -0.8287 -0.8287 -0.7412 -0.7412 -0.4256 -0.4256 -0.4073 -0.4073 0.1824 0.1824 0.2304 0.2304 0.3092 0.3092 0.3349 0.3349 0.5106 0.5106 0.5273 0.5273 0.8552 0.8552 0.8764 0.8764 0.8848 0.8848 0.9010 0.9010 1.2489 1.2489 1.2690 1.2690 2.9954 2.9954 3.1910 3.1910 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 0.9883 0.9883 0.9613 0.9613 0.0000 0.0000 0.0000 0.0000 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 0.2046 ( 6279 PWs) bands (ev): -25.0873 -25.0873 -25.0417 -25.0417 -19.7297 -19.7297 -19.7276 -19.7276 -19.7050 -19.7050 -19.7029 -19.7029 -15.9850 -15.9850 -15.7914 -15.7914 -15.2017 -15.2017 -15.0506 -15.0506 -11.5298 -11.5298 -11.2950 -11.2950 -8.7325 -8.7325 -8.5646 -8.5646 -7.2141 -7.2141 -6.8781 -6.8781 -6.8735 -6.8735 -6.8049 -6.8049 -6.8003 -6.8003 -6.7393 -6.7393 -2.2911 -2.2911 -2.2774 -2.2774 -2.2764 -2.2764 -2.2643 -2.2643 -2.1172 -2.1172 -2.0732 -2.0732 -1.8634 -1.8634 -1.8534 -1.8534 -1.7816 -1.7816 -1.7731 -1.7731 -0.3634 -0.3634 -0.3448 -0.3448 0.0567 0.0567 0.1461 0.1461 0.1573 0.1573 0.1766 0.1766 0.1894 0.1894 0.2237 0.2237 0.4823 0.4823 0.5021 0.5021 0.7669 0.7669 0.7879 0.7879 1.0454 1.0454 1.0631 1.0631 1.2591 1.2591 1.2790 1.2790 2.7148 2.7148 2.8570 2.8570 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 0.9985 0.9985 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.4092 ( 6388 PWs) bands (ev): -25.0646 -25.0646 -25.0646 -25.0646 -19.7174 -19.7174 -19.7174 -19.7174 -19.7153 -19.7153 -19.7153 -19.7153 -15.8560 -15.8560 -15.8560 -15.8560 -15.1852 -15.1852 -15.1852 -15.1852 -11.3403 -11.3403 -11.3403 -11.3403 -8.6896 -8.6896 -8.6896 -8.6896 -6.9820 -6.9820 -6.9820 -6.9820 -6.8411 -6.8411 -6.8411 -6.8411 -6.8366 -6.8366 -6.8366 -6.8366 -2.3998 -2.3998 -2.3998 -2.3998 -2.3473 -2.3473 -2.3473 -2.3473 -2.3339 -2.3339 -2.3339 -2.3339 -1.7387 -1.7387 -1.7387 -1.7387 -1.7292 -1.7292 -1.7292 -1.7292 -0.1571 -0.1571 -0.1571 -0.1571 -0.1379 -0.1379 -0.1379 -0.1379 0.2064 0.2064 0.2064 0.2064 0.6000 0.6000 0.6000 0.6000 0.6216 0.6216 0.6216 0.6216 0.8961 0.8961 0.8961 0.8961 1.2098 1.2098 1.2098 1.2098 1.2290 1.2290 1.2290 1.2290 2.2834 2.2834 2.2834 2.2834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1055 0.1055 0.1055 0.1055 0.0237 0.0237 0.0236 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6301 PWs) bands (ev): -25.0937 -25.0937 -25.0298 -25.0298 -19.7569 -19.7569 -19.7348 -19.7348 -19.7174 -19.7174 -19.6994 -19.6994 -15.9887 -15.9887 -15.7809 -15.7809 -15.1474 -15.1474 -14.9838 -14.9838 -11.6130 -11.6130 -11.3452 -11.3452 -8.8024 -8.8024 -8.6050 -8.6050 -7.3301 -7.3301 -6.8534 -6.8534 -6.8025 -6.8025 -6.7633 -6.7633 -6.7203 -6.7203 -6.6423 -6.6423 -2.3286 -2.3286 -2.2629 -2.2629 -2.1346 -2.1346 -2.0673 -2.0673 -2.0437 -2.0437 -2.0230 -2.0230 -1.7907 -1.7907 -1.7884 -1.7884 -1.5021 -1.5021 -1.4230 -1.4230 -0.7687 -0.7687 -0.6560 -0.6560 -0.4853 -0.4853 -0.3194 -0.3194 0.0514 0.0514 0.1676 0.1676 0.2425 0.2425 0.4093 0.4093 0.4335 0.4335 0.5326 0.5326 0.6276 0.6276 0.8402 0.8402 0.8617 0.8617 0.9729 0.9729 1.1255 1.1255 1.2531 1.2531 3.0700 3.0700 3.2006 3.2006 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 0.9438 0.9438 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2046 ( 6284 PWs) bands (ev): -25.0844 -25.0844 -25.0392 -25.0392 -19.7511 -19.7511 -19.7297 -19.7297 -19.7232 -19.7232 -19.7046 -19.7046 -15.9325 -15.9325 -15.7683 -15.7683 -15.1941 -15.1941 -15.0600 -15.0600 -11.5067 -11.5067 -11.3126 -11.3126 -8.8056 -8.8056 -8.6605 -8.6605 -7.2353 -7.2353 -6.8398 -6.8398 -6.8012 -6.8012 -6.7763 -6.7763 -6.7689 -6.7689 -6.7240 -6.7240 -2.3831 -2.3831 -2.3670 -2.3670 -2.3210 -2.3210 -2.2942 -2.2942 -2.0479 -2.0479 -1.9810 -1.9810 -1.8777 -1.8777 -1.7489 -1.7489 -1.7424 -1.7424 -1.5861 -1.5861 -0.4272 -0.4272 -0.2809 -0.2809 -0.0373 -0.0373 0.0127 0.0127 0.1622 0.1622 0.1729 0.1729 0.2652 0.2652 0.3775 0.3775 0.3975 0.3975 0.4920 0.4920 0.5230 0.5230 0.7473 0.7473 0.9787 0.9787 1.1054 1.1054 1.1374 1.1374 1.2656 1.2656 2.7708 2.7708 2.8666 2.8666 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 0.9970 0.9970 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4092 ( 6284 PWs) bands (ev): -25.0619 -25.0619 -25.0619 -25.0619 -19.7371 -19.7371 -19.7371 -19.7371 -19.7172 -19.7172 -19.7172 -19.7172 -15.8142 -15.8142 -15.8142 -15.8142 -15.1896 -15.1896 -15.1896 -15.1896 -11.3396 -11.3396 -11.3396 -11.3396 -8.7641 -8.7641 -8.7641 -8.7641 -7.0012 -7.0012 -7.0012 -7.0012 -6.8076 -6.8076 -6.8076 -6.8076 -6.7808 -6.7808 -6.7808 -6.7808 -2.5409 -2.5409 -2.5409 -2.5409 -2.3841 -2.3841 -2.3841 -2.3841 -2.1459 -2.1459 -2.1459 -2.1459 -1.7434 -1.7434 -1.7434 -1.7434 -1.6167 -1.6167 -1.6167 -1.6167 -0.2520 -0.2520 -0.2520 -0.2520 -0.0851 -0.0851 -0.0851 -0.0851 0.3201 0.3201 0.3201 0.3201 0.3543 0.3543 0.3543 0.3543 0.5869 0.5869 0.5869 0.5869 0.9010 0.9010 0.9010 0.9010 1.1367 1.1367 1.1367 1.1367 1.2339 1.2339 1.2339 1.2339 2.3109 2.3109 2.3109 2.3109 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 0.2369 0.2369 0.2368 0.2368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6298 PWs) bands (ev): -25.0879 -25.0879 -25.0250 -25.0250 -19.8017 -19.8017 -19.7540 -19.7540 -19.7370 -19.7370 -19.7008 -19.7008 -15.8711 -15.8711 -15.7581 -15.7581 -15.1172 -15.1172 -15.0107 -15.0107 -11.5307 -11.5307 -11.3953 -11.3953 -8.9601 -8.9601 -8.8204 -8.8204 -7.3747 -7.3747 -6.7698 -6.7698 -6.7173 -6.7173 -6.6561 -6.6561 -6.6372 -6.6372 -6.5928 -6.5928 -2.5087 -2.5087 -2.2264 -2.2264 -2.2095 -2.2095 -2.0804 -2.0804 -1.9704 -1.9704 -1.8432 -1.8432 -1.8009 -1.8009 -1.7051 -1.7051 -1.4983 -1.4983 -1.0568 -1.0568 -0.7221 -0.7221 -0.4913 -0.4913 -0.4875 -0.4875 -0.3236 -0.3236 -0.1043 -0.1043 -0.0221 -0.0221 0.0173 0.0173 0.0953 0.0953 0.3143 0.3143 0.5605 0.5605 0.5782 0.5782 0.7655 0.7655 0.8501 0.8501 0.8814 0.8814 0.9934 0.9934 1.3368 1.3368 3.1730 3.1730 3.2181 3.2181 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 0.6834 0.6834 0.3701 0.3701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2046 ( 6281 PWs) bands (ev): -25.0788 -25.0788 -25.0343 -25.0343 -19.7946 -19.7946 -19.7609 -19.7609 -19.7317 -19.7317 -19.7061 -19.7061 -15.8218 -15.8218 -15.7298 -15.7298 -15.1723 -15.1723 -15.0846 -15.0846 -11.4475 -11.4475 -11.3496 -11.3496 -8.9531 -8.9531 -8.8521 -8.8521 -7.2763 -7.2763 -6.7737 -6.7737 -6.7615 -6.7615 -6.7243 -6.7243 -6.6620 -6.6620 -6.6277 -6.6277 -2.5117 -2.5117 -2.3987 -2.3987 -2.3665 -2.3665 -2.3441 -2.3441 -1.9183 -1.9183 -1.9060 -1.9060 -1.8009 -1.8009 -1.7079 -1.7079 -1.5538 -1.5538 -1.2374 -1.2374 -0.4412 -0.4412 -0.3160 -0.3160 -0.2521 -0.2521 -0.1705 -0.1705 -0.0086 -0.0086 0.1547 0.1547 0.1861 0.1861 0.2480 0.2480 0.3730 0.3730 0.5228 0.5228 0.5924 0.5924 0.6704 0.6704 0.7946 0.7946 0.8816 0.8816 1.1518 1.1518 1.3270 1.3270 2.8503 2.8503 2.8845 2.8845 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 0.9718 0.9718 0.1716 0.1716 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.4092 ( 6284 PWs) bands (ev): -25.0566 -25.0566 -25.0566 -25.0566 -19.7777 -19.7777 -19.7777 -19.7777 -19.7189 -19.7189 -19.7189 -19.7189 -15.7306 -15.7306 -15.7306 -15.7306 -15.1986 -15.1986 -15.1986 -15.1986 -11.3336 -11.3336 -11.3336 -11.3336 -8.9159 -8.9159 -8.9159 -8.9159 -7.0320 -7.0320 -7.0320 -7.0320 -6.7423 -6.7423 -6.7423 -6.7423 -6.6782 -6.6782 -6.6782 -6.6782 -2.5795 -2.5795 -2.5795 -2.5795 -2.4805 -2.4805 -2.4805 -2.4805 -1.9117 -1.9117 -1.9117 -1.9117 -1.7635 -1.7635 -1.7635 -1.7635 -1.3807 -1.3807 -1.3807 -1.3807 -0.3153 -0.3153 -0.3153 -0.3153 -0.2353 -0.2353 -0.2353 -0.2353 0.1076 0.1076 0.1076 0.1076 0.3270 0.3270 0.3270 0.3270 0.6074 0.6074 0.6074 0.6074 0.7757 0.7757 0.7757 0.7757 1.0501 1.0501 1.0501 1.0501 1.2775 1.2775 1.2775 1.2775 2.3567 2.3567 2.3567 2.3567 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 0.0643 0.0643 0.0642 0.0642 0.0000 0.0000 0.0000 0.0000 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 ( 6276 PWs) bands (ev): -25.0850 -25.0850 -25.0226 -25.0226 -19.8235 -19.8235 -19.7720 -19.7720 -19.7380 -19.7380 -19.7015 -19.7015 -15.7936 -15.7936 -15.7659 -15.7659 -15.0934 -15.0934 -15.0329 -15.0329 -11.4533 -11.4533 -11.4493 -11.4493 -9.0388 -9.0388 -8.9293 -8.9293 -7.3970 -7.3970 -6.7118 -6.7118 -6.7081 -6.7081 -6.6624 -6.6624 -6.5603 -6.5603 -6.5313 -6.5313 -2.5932 -2.5932 -2.2617 -2.2617 -2.1049 -2.1049 -2.0585 -2.0585 -1.9884 -1.9884 -1.8659 -1.8659 -1.6731 -1.6731 -1.6503 -1.6503 -1.4803 -1.4803 -0.8068 -0.8068 -0.6932 -0.6932 -0.6061 -0.6061 -0.4128 -0.4128 -0.3497 -0.3497 -0.2788 -0.2788 -0.1538 -0.1538 -0.0473 -0.0473 0.0037 0.0037 0.1329 0.1329 0.5762 0.5762 0.6476 0.6476 0.7174 0.7174 0.8022 0.8022 0.8434 0.8434 0.9671 0.9671 1.4029 1.4029 3.2165 3.2165 3.2207 3.2207 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 0.4050 0.4050 0.0036 0.0036 0.0000 0.0000 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 0.2046 ( 6268 PWs) bands (ev): -25.0759 -25.0759 -25.0318 -25.0318 -19.8158 -19.8158 -19.7794 -19.7794 -19.7327 -19.7327 -19.7069 -19.7069 -15.7512 -15.7512 -15.7268 -15.7268 -15.1525 -15.1525 -15.1052 -15.1052 -11.3912 -11.3912 -11.3885 -11.3885 -9.0276 -9.0276 -8.9496 -8.9496 -7.2965 -7.2965 -6.7795 -6.7795 -6.7105 -6.7105 -6.7079 -6.7079 -6.5965 -6.5965 -6.5786 -6.5786 -2.5847 -2.5847 -2.4055 -2.4055 -2.3643 -2.3643 -2.3284 -2.3284 -1.9419 -1.9419 -1.8182 -1.8182 -1.6919 -1.6919 -1.6368 -1.6368 -1.4634 -1.4634 -1.0614 -1.0614 -0.5803 -0.5803 -0.4569 -0.4569 -0.3847 -0.3847 -0.2041 -0.2041 -0.0558 -0.0558 0.0339 0.0339 0.1420 0.1420 0.3033 0.3033 0.3647 0.3647 0.5667 0.5667 0.6026 0.6026 0.6641 0.6641 0.7017 0.7017 0.7628 0.7628 1.1563 1.1563 1.3809 1.3809 2.8861 2.8861 2.8878 2.8878 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 0.5771 0.5771 0.0891 0.0891 0.0011 0.0011 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4092 ( 6292 PWs) bands (ev): -25.0539 -25.0539 -25.0539 -25.0539 -19.7975 -19.7975 -19.7975 -19.7975 -19.7198 -19.7198 -19.7198 -19.7198 -15.6888 -15.6888 -15.6888 -15.6888 -15.2032 -15.2032 -15.2032 -15.2032 -11.3280 -11.3280 -11.3280 -11.3280 -8.9936 -8.9936 -8.9936 -8.9936 -7.0456 -7.0456 -7.0455 -7.0455 -6.7085 -6.7085 -6.7085 -6.7085 -6.6315 -6.6315 -6.6315 -6.6315 -2.5628 -2.5628 -2.5628 -2.5628 -2.5330 -2.5330 -2.5330 -2.5330 -1.7747 -1.7747 -1.7747 -1.7747 -1.7532 -1.7532 -1.7532 -1.7532 -1.2554 -1.2554 -1.2554 -1.2554 -0.5469 -0.5469 -0.5469 -0.5469 -0.3049 -0.3049 -0.3049 -0.3049 0.1801 0.1801 0.1801 0.1801 0.2624 0.2624 0.2624 0.2624 0.6361 0.6361 0.6361 0.6361 0.6442 0.6442 0.6442 0.6442 1.0463 1.0463 1.0463 1.0463 1.3060 1.3060 1.3060 1.3060 2.3776 2.3776 2.3776 2.3776 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 0.0082 0.0082 0.0082 0.0082 0.0046 0.0046 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6281 PWs) bands (ev): -25.0894 -25.0894 -25.0262 -25.0262 -19.7874 -19.7874 -19.7549 -19.7549 -19.7274 -19.7274 -19.7028 -19.7028 -15.9028 -15.9028 -15.7612 -15.7612 -15.1260 -15.1260 -15.0027 -15.0027 -11.5547 -11.5547 -11.3804 -11.3804 -8.9222 -8.9222 -8.7674 -8.7674 -7.3637 -7.3637 -6.7867 -6.7867 -6.7253 -6.7253 -6.6804 -6.6804 -6.6527 -6.6527 -6.6285 -6.6285 -2.3876 -2.3876 -2.3099 -2.3099 -2.1480 -2.1480 -2.0409 -2.0409 -2.0069 -2.0069 -2.0031 -2.0031 -1.7876 -1.7876 -1.7460 -1.7460 -1.3457 -1.3457 -1.2550 -1.2550 -0.8353 -0.8353 -0.5629 -0.5629 -0.3264 -0.3264 -0.2521 -0.2521 -0.2140 -0.2140 -0.0680 -0.0680 0.1396 0.1396 0.3416 0.3416 0.3527 0.3527 0.4413 0.4413 0.6519 0.6519 0.8061 0.8061 0.8198 0.8198 0.8602 0.8602 1.1590 1.1590 1.2018 1.2018 3.1505 3.1505 3.2143 3.2143 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 0.9999 0.9999 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2046 ( 6292 PWs) bands (ev): -25.0802 -25.0802 -25.0355 -25.0355 -19.7811 -19.7811 -19.7563 -19.7563 -19.7271 -19.7271 -19.7079 -19.7079 -15.8515 -15.8515 -15.7372 -15.7372 -15.1790 -15.1790 -15.0772 -15.0772 -11.4649 -11.4649 -11.3387 -11.3387 -8.9173 -8.9173 -8.8049 -8.8049 -7.2663 -7.2663 -6.7774 -6.7774 -6.7708 -6.7708 -6.7343 -6.7343 -6.6984 -6.6984 -6.6569 -6.6569 -2.4358 -2.4358 -2.4152 -2.4152 -2.3539 -2.3539 -2.2941 -2.2941 -1.9946 -1.9946 -1.9907 -1.9907 -1.8597 -1.8597 -1.6317 -1.6317 -1.5622 -1.5622 -1.3849 -1.3849 -0.5125 -0.5125 -0.2203 -0.2203 -0.1978 -0.1978 -0.1555 -0.1555 0.0488 0.0488 0.1711 0.1711 0.2276 0.2276 0.3301 0.3301 0.4106 0.4106 0.4744 0.4744 0.4988 0.4988 0.6929 0.6929 0.8999 0.8999 0.9520 0.9520 1.1848 1.1848 1.2267 1.2267 2.8326 2.8326 2.8805 2.8805 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 0.9992 0.9992 0.9950 0.9950 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 k = 0.1667 0.2887-0.4092 ( 6278 PWs) bands (ev): -25.0579 -25.0579 -25.0579 -25.0579 -19.7674 -19.7674 -19.7663 -19.7663 -19.7199 -19.7199 -19.7187 -19.7187 -15.7516 -15.7516 -15.7516 -15.7516 -15.1961 -15.1961 -15.1961 -15.1961 -11.3354 -11.3354 -11.3354 -11.3354 -8.8785 -8.8785 -8.8785 -8.8785 -7.0250 -7.0250 -7.0249 -7.0249 -6.7557 -6.7557 -6.7544 -6.7544 -6.7068 -6.7068 -6.7057 -6.7057 -2.5928 -2.5928 -2.5909 -2.5909 -2.4015 -2.4015 -2.3979 -2.3979 -2.0526 -2.0526 -2.0518 -2.0518 -1.6941 -1.6941 -1.6933 -1.6933 -1.4730 -1.4730 -1.4698 -1.4698 -0.3575 -0.3575 -0.3572 -0.3572 -0.0941 -0.0941 -0.0938 -0.0938 0.0967 0.0967 0.0967 0.0967 0.4041 0.4041 0.4060 0.4060 0.5269 0.5269 0.5271 0.5271 0.8829 0.8829 0.8846 0.8846 1.0662 1.0662 1.0664 1.0664 1.2276 1.2276 1.2318 1.2318 2.3460 2.3460 2.3462 2.3462 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 0.9623 0.9623 0.9618 0.9618 0.0000 0.0000 0.0000 0.0000 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 0.4811-0.0000 ( 6282 PWs) bands (ev): -25.0850 -25.0850 -25.0226 -25.0226 -19.8160 -19.8160 -19.7833 -19.7833 -19.7293 -19.7293 -19.7066 -19.7066 -15.8055 -15.8055 -15.7537 -15.7537 -15.0937 -15.0937 -15.0326 -15.0326 -11.4762 -11.4762 -11.4237 -11.4237 -9.0439 -9.0439 -8.9326 -8.9326 -7.3975 -7.3975 -6.7102 -6.7102 -6.6856 -6.6856 -6.6620 -6.6620 -6.5716 -6.5716 -6.5439 -6.5439 -2.4547 -2.4547 -2.1944 -2.1944 -2.1788 -2.1788 -2.0413 -2.0413 -1.9763 -1.9763 -1.9177 -1.9177 -1.8115 -1.8115 -1.6870 -1.6870 -1.2218 -1.2218 -1.0017 -1.0017 -0.9049 -0.9049 -0.6136 -0.6136 -0.4541 -0.4541 -0.3240 -0.3240 -0.2621 -0.2621 -0.1685 -0.1685 -0.0333 -0.0333 0.1557 0.1557 0.2242 0.2242 0.5563 0.5563 0.6528 0.6528 0.7874 0.7874 0.7925 0.7925 0.8308 0.8308 1.0330 1.0330 1.2899 1.2899 3.2109 3.2109 3.2252 3.2252 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 0.7467 0.7467 0.0024 0.0024 0.0000 0.0000 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 0.4811 0.2046 ( 6295 PWs) bands (ev): -25.0759 -25.0759 -25.0318 -25.0318 -19.8096 -19.8096 -19.7855 -19.7855 -19.7285 -19.7285 -19.7114 -19.7114 -15.7606 -15.7606 -15.7174 -15.7174 -15.1534 -15.1534 -15.1037 -15.1037 -11.4076 -11.4076 -11.3696 -11.3696 -9.0323 -9.0323 -8.9530 -8.9530 -7.2969 -7.2969 -6.7794 -6.7794 -6.7065 -6.7065 -6.6888 -6.6888 -6.6088 -6.6088 -6.5891 -6.5891 -2.4695 -2.4695 -2.3916 -2.3916 -2.3411 -2.3411 -2.2952 -2.2952 -2.0034 -2.0034 -1.9478 -1.9478 -1.7485 -1.7485 -1.5081 -1.5081 -1.3926 -1.3926 -1.1302 -1.1302 -0.8933 -0.8933 -0.5632 -0.5632 -0.2331 -0.2331 -0.1204 -0.1204 -0.0261 -0.0261 0.0309 0.0309 0.1907 0.1907 0.3265 0.3265 0.3943 0.3943 0.5507 0.5507 0.5608 0.5608 0.6321 0.6321 0.8083 0.8083 0.8708 0.8708 1.1292 1.1292 1.2779 1.2779 2.8811 2.8811 2.8923 2.8923 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 0.8163 0.8163 0.6788 0.6788 0.0111 0.0111 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 0.4811-0.4092 ( 6288 PWs) bands (ev): -25.0539 -25.0539 -25.0539 -25.0539 -19.7963 -19.7963 -19.7949 -19.7949 -19.7226 -19.7226 -19.7211 -19.7211 -15.6894 -15.6894 -15.6894 -15.6894 -15.2024 -15.2024 -15.2024 -15.2024 -11.3269 -11.3269 -11.3269 -11.3269 -8.9974 -8.9974 -8.9974 -8.9974 -7.0457 -7.0457 -7.0456 -7.0456 -6.6992 -6.6992 -6.6972 -6.6972 -6.6424 -6.6424 -6.6407 -6.6407 -2.5897 -2.5897 -2.5878 -2.5878 -2.4026 -2.4026 -2.3993 -2.3993 -1.9911 -1.9911 -1.9858 -1.9858 -1.5689 -1.5689 -1.5649 -1.5649 -1.3063 -1.3063 -1.3048 -1.3048 -0.7568 -0.7568 -0.7539 -0.7539 -0.1649 -0.1649 -0.1628 -0.1628 0.1688 0.1688 0.1789 0.1789 0.3382 0.3382 0.3418 0.3418 0.4872 0.4872 0.4954 0.4954 0.8350 0.8350 0.8353 0.8353 1.0477 1.0477 1.0480 1.0480 1.2252 1.2252 1.2324 1.2324 2.3777 2.3777 2.3781 2.3781 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 0.9979 0.9979 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6309 PWs) bands (ev): -25.0835 -25.0835 -25.0214 -25.0214 -19.8107 -19.8107 -19.8087 -19.8087 -19.7193 -19.7193 -19.7172 -19.7172 -15.7620 -15.7620 -15.7619 -15.7619 -15.0627 -15.0627 -15.0627 -15.0627 -11.4413 -11.4413 -11.4413 -11.4413 -9.0892 -9.0892 -8.9920 -8.9920 -7.4093 -7.4093 -6.6698 -6.6698 -6.6654 -6.6654 -6.6641 -6.6641 -6.5400 -6.5400 -6.5353 -6.5353 -2.2435 -2.2435 -2.2374 -2.2374 -2.0861 -2.0861 -2.0811 -2.0811 -1.9945 -1.9945 -1.9836 -1.9836 -1.7228 -1.7228 -1.7228 -1.7228 -1.3372 -1.3372 -0.9218 -0.9218 -0.9218 -0.9218 -0.5565 -0.5565 -0.5097 -0.5097 -0.5070 -0.5070 -0.4770 -0.4770 -0.2273 -0.2273 0.0653 0.0653 0.2879 0.2879 0.2917 0.2917 0.4279 0.4279 0.7128 0.7128 0.7320 0.7320 0.7614 0.7614 1.0613 1.0613 1.0682 1.0682 1.0754 1.0754 3.2279 3.2279 3.2279 3.2279 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2046 ( 6300 PWs) bands (ev): -25.0745 -25.0745 -25.0306 -25.0306 -19.8077 -19.8077 -19.8057 -19.8057 -19.7222 -19.7222 -19.7201 -19.7201 -15.7208 -15.7208 -15.7208 -15.7208 -15.1284 -15.1284 -15.1283 -15.1283 -11.3818 -11.3818 -11.3818 -11.3818 -9.0754 -9.0754 -9.0067 -9.0067 -7.3073 -7.3073 -6.7818 -6.7818 -6.6691 -6.6691 -6.6641 -6.6641 -6.5876 -6.5876 -6.5830 -6.5830 -2.4004 -2.4004 -2.3970 -2.3970 -2.1824 -2.1824 -2.1821 -2.1821 -2.1063 -2.1063 -2.1028 -2.1028 -1.5470 -1.5470 -1.5415 -1.5415 -1.2777 -1.2777 -1.1329 -1.1329 -1.1314 -1.1314 -0.8485 -0.8485 -0.2665 -0.2665 -0.0776 -0.0776 -0.0233 -0.0233 0.0821 0.0821 0.0883 0.0883 0.4256 0.4256 0.4446 0.4446 0.4485 0.4485 0.6366 0.6366 0.6520 0.6520 0.7780 0.7780 1.0189 1.0189 1.1066 1.1066 1.1228 1.1228 2.8954 2.8954 2.8955 2.8955 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 0.9999 0.9999 0.9999 0.9999 0.0080 0.0080 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.4092 ( 6300 PWs) bands (ev): -25.0526 -25.0526 -25.0526 -25.0526 -19.8045 -19.8045 -19.8024 -19.8024 -19.7254 -19.7254 -19.7233 -19.7233 -15.6694 -15.6694 -15.6693 -15.6693 -15.2036 -15.2036 -15.2036 -15.2036 -11.3220 -11.3220 -11.3220 -11.3220 -9.0415 -9.0415 -9.0415 -9.0415 -7.0521 -7.0521 -7.0520 -7.0520 -6.6679 -6.6679 -6.6630 -6.6630 -6.6373 -6.6373 -6.6328 -6.6328 -2.5929 -2.5929 -2.5915 -2.5915 -2.2104 -2.2104 -2.2080 -2.2080 -2.1344 -2.1344 -2.1272 -2.1272 -1.3776 -1.3776 -1.3705 -1.3705 -1.2836 -1.2836 -1.2827 -1.2827 -1.1104 -1.1104 -1.1077 -1.1077 -0.1640 -0.1640 -0.1573 -0.1573 0.2395 0.2395 0.2464 0.2464 0.2807 0.2807 0.2899 0.2899 0.5172 0.5172 0.5307 0.5307 0.8892 0.8892 0.8990 0.8990 1.0537 1.0537 1.0543 1.0543 1.1354 1.1354 1.1531 1.1531 2.3881 2.3881 2.3886 2.3886 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 0.9812 0.9812 0.9506 0.9506 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2046 ( 6284 PWs) bands (ev): -25.0844 -25.0844 -25.0392 -25.0392 -19.7511 -19.7511 -19.7297 -19.7297 -19.7232 -19.7232 -19.7046 -19.7046 -15.9325 -15.9325 -15.7683 -15.7683 -15.1941 -15.1941 -15.0600 -15.0600 -11.5067 -11.5067 -11.3126 -11.3126 -8.8056 -8.8056 -8.6605 -8.6605 -7.2353 -7.2353 -6.8398 -6.8398 -6.8012 -6.8012 -6.7763 -6.7763 -6.7689 -6.7689 -6.7240 -6.7240 -2.3831 -2.3831 -2.3670 -2.3670 -2.3210 -2.3210 -2.2942 -2.2942 -2.0479 -2.0479 -1.9810 -1.9810 -1.8777 -1.8777 -1.7489 -1.7489 -1.7424 -1.7424 -1.5861 -1.5861 -0.4272 -0.4272 -0.2809 -0.2809 -0.0373 -0.0373 0.0127 0.0127 0.1622 0.1622 0.1729 0.1729 0.2652 0.2652 0.3775 0.3775 0.3975 0.3975 0.4919 0.4919 0.5230 0.5230 0.7473 0.7473 0.9787 0.9787 1.1054 1.1054 1.1374 1.1374 1.2656 1.2656 2.7708 2.7708 2.8666 2.8666 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 0.9970 0.9970 0.9715 0.9715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.2046 ( 6281 PWs) bands (ev): -25.0788 -25.0788 -25.0343 -25.0343 -19.7946 -19.7946 -19.7609 -19.7609 -19.7317 -19.7317 -19.7061 -19.7061 -15.8218 -15.8218 -15.7298 -15.7298 -15.1723 -15.1723 -15.0846 -15.0846 -11.4475 -11.4475 -11.3496 -11.3496 -8.9531 -8.9531 -8.8521 -8.8521 -7.2763 -7.2763 -6.7737 -6.7737 -6.7615 -6.7615 -6.7243 -6.7243 -6.6620 -6.6620 -6.6277 -6.6277 -2.5117 -2.5117 -2.3987 -2.3987 -2.3665 -2.3665 -2.3441 -2.3441 -1.9183 -1.9183 -1.9060 -1.9060 -1.8009 -1.8009 -1.7079 -1.7079 -1.5538 -1.5538 -1.2374 -1.2374 -0.4412 -0.4412 -0.3160 -0.3160 -0.2521 -0.2521 -0.1705 -0.1705 -0.0086 -0.0086 0.1547 0.1547 0.1861 0.1861 0.2480 0.2480 0.3730 0.3730 0.5228 0.5228 0.5924 0.5924 0.6704 0.6704 0.7946 0.7946 0.8816 0.8816 1.1518 1.1518 1.3270 1.3270 2.8503 2.8503 2.8845 2.8845 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 0.9718 0.9718 0.1716 0.1716 0.0007 0.0007 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 0.4811-0.2046 ( 6295 PWs) bands (ev): -25.0759 -25.0759 -25.0318 -25.0318 -19.8096 -19.8096 -19.7855 -19.7855 -19.7285 -19.7285 -19.7114 -19.7114 -15.7606 -15.7606 -15.7174 -15.7174 -15.1534 -15.1534 -15.1037 -15.1037 -11.4076 -11.4076 -11.3696 -11.3696 -9.0323 -9.0323 -8.9530 -8.9530 -7.2969 -7.2969 -6.7794 -6.7794 -6.7065 -6.7065 -6.6888 -6.6888 -6.6088 -6.6088 -6.5891 -6.5891 -2.4695 -2.4695 -2.3916 -2.3916 -2.3411 -2.3411 -2.2952 -2.2952 -2.0034 -2.0034 -1.9478 -1.9478 -1.7485 -1.7485 -1.5081 -1.5081 -1.3926 -1.3926 -1.1302 -1.1302 -0.8933 -0.8933 -0.5632 -0.5632 -0.2331 -0.2331 -0.1204 -0.1204 -0.0261 -0.0261 0.0309 0.0309 0.1907 0.1907 0.3265 0.3265 0.3943 0.3943 0.5507 0.5507 0.5608 0.5608 0.6321 0.6321 0.8083 0.8083 0.8708 0.8708 1.1292 1.1292 1.2779 1.2779 2.8811 2.8811 2.8923 2.8923 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 0.8163 0.8163 0.6787 0.6787 0.0111 0.0111 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 0.5710 ev ! total energy = -402.62220101 Ry Harris-Foulkes estimate = -402.62220102 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.20680559 Ry hartree contribution = 125.48557048 Ry xc contribution = -93.23805358 Ry ewald contribution = -254.66185155 Ry smearing contrib. (-TS) = -0.00106078 Ry convergence has been achieved in 23 iterations Writing output data file N2O5.save init_run : 2.00s CPU 2.08s WALL ( 1 calls) electrons : 146.13s CPU 149.37s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.89s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 127.98s CPU 129.55s WALL ( 23 calls) sum_band : 17.35s CPU 17.55s WALL ( 23 calls) v_of_rho : 0.15s CPU 0.17s WALL ( 24 calls) v_h : 0.00s CPU 0.01s WALL ( 24 calls) v_xc : 0.15s CPU 0.15s WALL ( 24 calls) newd : 0.40s CPU 0.41s WALL ( 24 calls) mix_rho : 0.14s CPU 0.13s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.39s WALL ( 1128 calls) cegterg : 125.18s CPU 126.62s WALL ( 552 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.83s WALL ( 552 calls) addusdens : 0.35s CPU 0.35s WALL ( 23 calls) Called by *egterg: h_psi : 73.41s CPU 74.35s WALL ( 2309 calls) s_psi : 4.08s CPU 4.10s WALL ( 2309 calls) g_psi : 0.18s CPU 0.18s WALL ( 1733 calls) cdiaghg : 32.45s CPU 32.87s WALL ( 2285 calls) cegterg:over : 5.86s CPU 5.71s WALL ( 1733 calls) cegterg:upda : 4.22s CPU 4.32s WALL ( 1733 calls) cegterg:last : 1.59s CPU 1.68s WALL ( 552 calls) cdiaghg:chol : 1.95s CPU 1.96s WALL ( 2285 calls) cdiaghg:inve : 1.57s CPU 1.45s WALL ( 2285 calls) cdiaghg:para : 2.26s CPU 2.50s WALL ( 4570 calls) Called by h_psi: h_psi:vloc : 62.71s CPU 63.56s WALL ( 2309 calls) h_psi:vnl : 10.37s CPU 10.41s WALL ( 2309 calls) add_vuspsi : 4.68s CPU 4.72s WALL ( 2309 calls) General routines calbec : 7.78s CPU 7.83s WALL ( 2861 calls) fft : 0.34s CPU 0.32s WALL ( 728 calls) ffts : 0.03s CPU 0.05s WALL ( 188 calls) fftw : 69.35s CPU 70.30s WALL ( 649960 calls) interpolate : 0.13s CPU 0.14s WALL ( 188 calls) Parallel routines fft_scatter : 21.41s CPU 22.43s WALL ( 650876 calls) PWSCF : 2m31.24s CPU 2m35.82s WALL This run was terminated on: 20:56:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=