Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:11:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 34 10 2943 1352 208 Max 58 35 11 2954 1379 214 Sum 2065 1237 361 106061 49139 7591 bravais-lattice index = 14 lattice parameter (alat) = 8.9615 a.u. unit-cell volume = 868.1719 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 8.961459 celldm(2)= 1.000000 celldm(3)= 1.392961 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 1.392961 ) 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 0.717895 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 W 14.00 183.84000 W( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops. (no inversion) found (note: 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 39 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 0.1794738), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3589476), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1924501 0.1794738), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 -0.3589476), wk = 0.0138889 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3849002 0.1794738), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.3589476), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5773503 0.1794738), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5773503 -0.3589476), wk = 0.0069444 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.2886751 0.1794738), wk = 0.0555556 k( 15) = ( 0.1666667 0.2886751 -0.3589476), wk = 0.0277778 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.4811252 0.1794738), wk = 0.0555556 k( 18) = ( 0.1666667 0.4811252 -0.3589476), wk = 0.0277778 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1794738), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3589476), wk = 0.0138889 k( 22) = ( -0.1666667 0.0962250 -0.0000000), wk = 0.0277778 k( 23) = ( -0.1666667 0.0962250 0.1794738), wk = 0.0555556 k( 24) = ( -0.1666667 0.0962250 -0.3589476), wk = 0.0277778 k( 25) = ( -0.3333333 0.1924501 -0.0000000), wk = 0.0277778 k( 26) = ( -0.3333333 0.1924501 0.1794738), wk = 0.0555556 k( 27) = ( -0.3333333 0.1924501 -0.3589476), wk = 0.0277778 k( 28) = ( 0.5000000 -0.2886751 -0.0000000), wk = 0.0138889 k( 29) = ( 0.5000000 -0.2886751 0.1794738), wk = 0.0277778 k( 30) = ( 0.5000000 -0.2886751 -0.3589476), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.1794738), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.3589476), wk = 0.0138889 k( 34) = ( -0.3333333 0.3849002 -0.0000000), wk = 0.0277778 k( 35) = ( 0.5000000 0.0962250 -0.0000000), wk = 0.0277778 k( 36) = ( -0.3333333 0.3849002 0.1794738), wk = 0.0555556 k( 37) = ( 0.5000000 0.0962250 0.1794738), wk = 0.0555556 k( 38) = ( -0.3333333 0.3849002 -0.3589476), wk = 0.0277778 k( 39) = ( 0.5000000 0.0962250 -0.3589476), wk = 0.0277778 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 = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0277778 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0555556 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0277778 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) = ( -0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 23) = ( -0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 24) = ( -0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 25) = ( -0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 26) = ( -0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 27) = ( -0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 28) = ( 0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 29) = ( 0.5000000 -0.5000000 0.2500000), wk = 0.0277778 k( 30) = ( 0.5000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 34) = ( -0.3333333 0.5000000 -0.0000000), wk = 0.0277778 k( 35) = ( 0.5000000 -0.1666667 -0.0000000), wk = 0.0277778 k( 36) = ( -0.3333333 0.5000000 0.2500000), wk = 0.0555556 k( 37) = ( 0.5000000 -0.1666667 0.2500000), wk = 0.0555556 k( 38) = ( -0.3333333 0.5000000 -0.5000000), wk = 0.0277778 k( 39) = ( 0.5000000 -0.1666667 -0.5000000), wk = 0.0277778 Dense grid: 106061 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 49139 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 356, 72) NL pseudopotentials 0.83 Mb ( 178, 306) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.02 Mb ( 2945) G-vector shells 0.01 Mb ( 1429) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 356, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.67 Mb ( 306, 2, 72) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 59.98470, renormalised to 60.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.21E-04, avg # of iterations = 3.3 total cpu time spent up to now is 31.6 secs total energy = -504.97593267 Ry Harris-Foulkes estimate = -505.09523617 Ry estimated scf accuracy < 0.21159797 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 2.8 negative rho (up, down): 1.915E-02 0.000E+00 total cpu time spent up to now is 44.8 secs total energy = -504.98440608 Ry Harris-Foulkes estimate = -505.09154557 Ry estimated scf accuracy < 0.32222662 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 2.8 total cpu time spent up to now is 57.0 secs total energy = -504.29963906 Ry Harris-Foulkes estimate = -505.06682263 Ry estimated scf accuracy < 3.11706288 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-04, avg # of iterations = 2.2 total cpu time spent up to now is 68.7 secs total energy = -505.01392136 Ry Harris-Foulkes estimate = -504.37471404 Ry estimated scf accuracy < 0.08763268 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 80.5 secs total energy = -505.01384151 Ry Harris-Foulkes estimate = -505.02692181 Ry estimated scf accuracy < 0.09565106 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 90.3 secs total energy = -505.01708907 Ry Harris-Foulkes estimate = -505.01485893 Ry estimated scf accuracy < 0.07024948 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 1.0 total cpu time spent up to now is 100.1 secs total energy = -505.01976446 Ry Harris-Foulkes estimate = -505.01763987 Ry estimated scf accuracy < 0.05850980 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-05, avg # of iterations = 1.0 total cpu time spent up to now is 110.0 secs total energy = -505.02106025 Ry Harris-Foulkes estimate = -505.02043759 Ry estimated scf accuracy < 0.04667808 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-05, avg # of iterations = 1.0 total cpu time spent up to now is 119.8 secs total energy = -505.02834372 Ry Harris-Foulkes estimate = -505.02142911 Ry estimated scf accuracy < 0.01991084 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 129.6 secs total energy = -505.02823700 Ry Harris-Foulkes estimate = -505.02845791 Ry estimated scf accuracy < 0.02335361 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-05, avg # of iterations = 1.0 total cpu time spent up to now is 139.5 secs total energy = -505.03186994 Ry Harris-Foulkes estimate = -505.02838033 Ry estimated scf accuracy < 0.00767421 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-05, avg # of iterations = 1.0 total cpu time spent up to now is 149.3 secs total energy = -505.03254354 Ry Harris-Foulkes estimate = -505.03189274 Ry estimated scf accuracy < 0.00735212 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 1.3 total cpu time spent up to now is 160.0 secs total energy = -505.03326987 Ry Harris-Foulkes estimate = -505.03259185 Ry estimated scf accuracy < 0.00323622 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-06, avg # of iterations = 2.6 total cpu time spent up to now is 170.3 secs total energy = -505.03460182 Ry Harris-Foulkes estimate = -505.03339384 Ry estimated scf accuracy < 0.00020508 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 4.1 total cpu time spent up to now is 183.2 secs total energy = -505.03445147 Ry Harris-Foulkes estimate = -505.03466017 Ry estimated scf accuracy < 0.00108974 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-07, avg # of iterations = 2.1 total cpu time spent up to now is 194.9 secs total energy = -505.03467310 Ry Harris-Foulkes estimate = -505.03448357 Ry estimated scf accuracy < 0.00002663 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 206.7 secs total energy = -505.03464420 Ry Harris-Foulkes estimate = -505.03467985 Ry estimated scf accuracy < 0.00016327 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 2.0 total cpu time spent up to now is 218.5 secs total energy = -505.03468205 Ry Harris-Foulkes estimate = -505.03465152 Ry estimated scf accuracy < 0.00002906 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-08, avg # of iterations = 1.4 total cpu time spent up to now is 228.5 secs total energy = -505.03468252 Ry Harris-Foulkes estimate = -505.03468273 Ry estimated scf accuracy < 0.00000076 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.1 total cpu time spent up to now is 241.3 secs total energy = -505.03467777 Ry Harris-Foulkes estimate = -505.03468333 Ry estimated scf accuracy < 0.00003377 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.0 total cpu time spent up to now is 253.6 secs total energy = -505.03468267 Ry Harris-Foulkes estimate = -505.03467868 Ry estimated scf accuracy < 0.00000061 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.4 total cpu time spent up to now is 265.2 secs total energy = -505.03467954 Ry Harris-Foulkes estimate = -505.03468301 Ry estimated scf accuracy < 0.00001084 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.4 total cpu time spent up to now is 278.8 secs total energy = -505.03468000 Ry Harris-Foulkes estimate = -505.03468116 Ry estimated scf accuracy < 0.00002886 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 3.0 total cpu time spent up to now is 291.0 secs total energy = -505.03468266 Ry Harris-Foulkes estimate = -505.03468068 Ry estimated scf accuracy < 0.00000030 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 2.0 total cpu time spent up to now is 302.5 secs total energy = -505.03468275 Ry Harris-Foulkes estimate = -505.03468269 Ry estimated scf accuracy < 0.00000192 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 1.0 total cpu time spent up to now is 312.2 secs total energy = -505.03468270 Ry Harris-Foulkes estimate = -505.03468276 Ry estimated scf accuracy < 0.00000094 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 1.0 total cpu time spent up to now is 322.0 secs total energy = -505.03468270 Ry Harris-Foulkes estimate = -505.03468270 Ry estimated scf accuracy < 0.00000081 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 1.0 total cpu time spent up to now is 331.8 secs total energy = -505.03468265 Ry Harris-Foulkes estimate = -505.03468270 Ry estimated scf accuracy < 0.00000087 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 1.2 total cpu time spent up to now is 341.7 secs total energy = -505.03468281 Ry Harris-Foulkes estimate = -505.03468266 Ry estimated scf accuracy < 0.00000025 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 352.8 secs total energy = -505.03468252 Ry Harris-Foulkes estimate = -505.03468283 Ry estimated scf accuracy < 0.00000163 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 364.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6125 PWs) bands (ev): -59.2094 -59.2094 -59.1995 -59.1995 -59.1995 -59.1995 -30.6713 -30.6713 -30.6713 -30.6713 -30.6315 -30.6315 -21.0269 -21.0269 -20.9997 -20.9997 -20.9343 -20.9343 -20.9030 -20.9030 -20.8759 -20.8759 -20.8628 -20.8628 3.0665 3.0665 6.4918 6.4918 6.4932 6.4932 9.0761 9.0761 9.5149 9.5149 9.6007 9.6007 11.1609 11.1609 11.2868 11.2868 11.3616 11.3616 11.6685 11.6685 11.7857 11.7857 11.8789 11.8789 12.2263 12.2263 12.5564 12.5564 12.5956 12.5956 12.7374 12.7374 12.8437 12.8437 12.8607 12.8607 13.5354 13.5354 14.0263 14.0263 14.5914 14.5914 17.7842 17.7842 17.7913 17.7913 17.9259 17.9259 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 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 0.1795 ( 6156 PWs) bands (ev): -59.2085 -59.2085 -59.2028 -59.2028 -59.1971 -59.1971 -30.6809 -30.6809 -30.6583 -30.6583 -30.6351 -30.6350 -21.0425 -21.0276 -21.0009 -20.9656 -20.9518 -20.9243 -20.9072 -20.8925 -20.8864 -20.8741 -20.8686 -20.8640 3.3150 3.3150 5.1517 5.1522 7.7555 7.7580 9.2649 9.2725 9.5386 9.6373 10.0368 10.0923 10.7699 10.7998 10.8095 10.9388 11.1138 11.2421 11.2454 11.2853 11.2863 11.2939 11.6303 11.8341 11.8524 12.0240 12.1258 12.1329 12.7504 12.8371 12.9153 13.1868 13.2654 13.3911 13.4564 13.4750 13.8898 13.9115 13.9318 14.4294 14.9794 15.0983 16.9087 16.9462 18.0242 18.1238 18.3667 18.3803 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 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 0.0000-0.3589 ( 6186 PWs) bands (ev): -59.2061 -59.2061 -59.2061 -59.2061 -59.1963 -59.1963 -30.6843 -30.6843 -30.6451 -30.6451 -30.6450 -30.6450 -21.0429 -21.0429 -20.9736 -20.9736 -20.9355 -20.9355 -20.9009 -20.9009 -20.8798 -20.8798 -20.8706 -20.8706 4.0364 4.0364 4.0365 4.0365 8.5232 8.5232 9.5697 9.5697 9.7247 9.7247 9.8049 9.8049 10.3624 10.3624 10.4285 10.4285 11.1300 11.1300 11.3066 11.3066 11.6034 11.6034 11.6399 11.6399 11.7542 11.7542 12.1708 12.1708 12.3571 12.3571 12.5369 12.5369 13.6755 13.6755 13.7830 13.7830 14.1285 14.1285 14.9562 14.9562 15.0689 15.0689 17.1574 17.1574 18.1036 18.1036 18.3699 18.3699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7076 0.7076 0.0009 0.0009 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 ( 6153 PWs) bands (ev): -59.2088 -59.2088 -59.2001 -59.2001 -59.1995 -59.1995 -30.6715 -30.6714 -30.6692 -30.6691 -30.6340 -30.6340 -21.0396 -21.0098 -21.0015 -21.0008 -20.9377 -20.9283 -20.9197 -20.8905 -20.8820 -20.8733 -20.8644 -20.8636 3.3529 3.3529 6.6740 6.6850 6.7098 6.7248 8.4554 8.4608 9.2436 9.3111 9.4451 9.4838 10.4692 10.4992 11.0069 11.0565 11.3344 11.3377 11.7581 11.8250 11.8788 11.9222 11.9732 11.9874 12.3796 12.4952 12.5699 12.6341 12.7365 12.8075 12.8660 12.9628 12.9704 13.0057 13.0504 13.0763 13.3093 13.4521 13.7314 13.7607 14.5323 14.5727 16.9526 17.0477 17.6303 17.6666 17.8116 17.8159 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 0.0382 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1795 ( 6152 PWs) bands (ev): -59.2080 -59.2080 -59.2028 -59.2028 -59.1976 -59.1976 -30.6789 -30.6789 -30.6584 -30.6584 -30.6373 -30.6372 -21.0427 -21.0234 -20.9970 -20.9732 -20.9554 -20.9218 -20.9142 -20.8945 -20.8848 -20.8820 -20.8636 -20.8586 3.5963 3.5965 5.3944 5.3967 7.8766 7.8906 8.6157 8.6428 9.3555 9.4499 9.7254 9.7904 10.1139 10.1610 10.6537 10.7204 10.8387 10.8941 11.6654 11.6783 11.7025 11.7586 11.9350 11.9549 12.2236 12.3724 12.4473 12.5271 12.7373 12.8080 12.8319 12.9937 13.1090 13.2496 13.4459 13.4605 13.6245 13.7548 14.0464 14.1062 14.8770 14.9818 17.2046 17.3041 17.4627 17.5103 17.7456 17.7862 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 0.9904 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3589 ( 6154 PWs) bands (ev): -59.2061 -59.2061 -59.2055 -59.2055 -59.1968 -59.1968 -30.6820 -30.6820 -30.6475 -30.6474 -30.6452 -30.6452 -21.0447 -21.0309 -20.9777 -20.9768 -20.9512 -20.9255 -20.9095 -20.9074 -20.8892 -20.8751 -20.8669 -20.8566 4.2956 4.3002 4.3075 4.3102 8.6947 8.7055 8.8573 8.8972 9.0319 9.0353 9.8514 9.8785 9.9513 9.9883 10.2294 10.2836 11.0097 11.0239 11.3925 11.4178 11.7685 11.8094 11.9899 12.1191 12.1870 12.2336 12.3440 12.3951 12.4614 12.5750 12.6640 12.6888 13.2263 13.2678 13.4306 13.7188 13.9005 13.9415 14.8279 14.8824 15.0747 15.0794 17.2014 17.2433 17.5035 17.6007 17.6809 17.7144 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 0.0908 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 ( 6144 PWs) bands (ev): -59.2073 -59.2073 -59.2016 -59.2016 -59.1995 -59.1995 -30.6715 -30.6715 -30.6634 -30.6633 -30.6405 -30.6404 -21.0412 -21.0176 -20.9985 -20.9910 -20.9381 -20.9321 -20.9226 -20.8967 -20.8813 -20.8724 -20.8669 -20.8644 4.1782 4.1783 6.8875 6.8889 7.2454 7.2914 7.3159 7.3357 8.7712 8.8731 9.4773 9.6632 9.9032 10.0259 10.3712 10.4577 10.9094 10.9153 11.0605 11.0798 11.7728 11.8575 12.0119 12.1041 12.3714 12.4428 12.5727 12.5878 12.7181 12.9044 12.9961 13.0281 13.1011 13.2600 13.6346 13.7041 13.7408 13.8522 14.2165 14.2446 14.4024 14.5048 16.5245 16.5996 16.7977 16.8469 17.0463 17.1243 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 0.9800 0.2282 0.0195 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 0.1795 ( 6142 PWs) bands (ev): -59.2068 -59.2068 -59.2028 -59.2028 -59.1988 -59.1988 -30.6744 -30.6743 -30.6586 -30.6585 -30.6424 -30.6423 -21.0391 -21.0164 -20.9903 -20.9861 -20.9632 -20.9330 -20.9164 -20.8989 -20.8896 -20.8731 -20.8612 -20.8555 4.4054 4.4065 6.0754 6.0833 7.1288 7.1333 8.0272 8.0456 9.0187 9.0574 9.2099 9.2315 9.9804 10.0428 10.6281 10.6677 10.6853 10.7161 11.0324 11.0837 11.7901 11.9189 12.0649 12.1072 12.2413 12.2918 12.5411 12.6235 12.6910 12.8872 12.9671 13.0206 13.1107 13.1909 13.5371 13.6923 13.7256 13.8549 14.4865 14.5190 14.8789 14.9409 16.5900 16.6449 16.7965 16.8524 17.2978 17.3673 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 0.4130 0.0572 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 0.3849-0.3589 ( 6142 PWs) bands (ev): -59.2060 -59.2060 -59.2040 -59.2040 -59.1983 -59.1983 -30.6761 -30.6761 -30.6536 -30.6535 -30.6456 -30.6455 -21.0356 -21.0152 -20.9888 -20.9816 -20.9618 -20.9472 -20.9188 -20.9129 -20.8825 -20.8650 -20.8602 -20.8533 5.0365 5.0477 5.0880 5.0943 7.5821 7.6166 7.7119 7.7276 8.9135 8.9324 9.5704 9.6297 10.1929 10.2070 10.3345 10.4175 10.6605 10.7282 10.8905 10.9017 11.9311 11.9999 12.0275 12.1165 12.2647 12.3291 12.5684 12.5797 12.7578 12.9050 12.9366 13.0837 13.1654 13.2766 13.3785 13.4249 13.7033 13.7768 14.6795 14.7194 15.3067 15.3461 16.6225 16.6291 16.9635 16.9792 17.1438 17.2360 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 0.2382 0.0014 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 ( 6124 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6716 -30.6716 -30.6585 -30.6585 -30.6455 -30.6455 -21.0321 -21.0321 -20.9919 -20.9919 -20.9356 -20.9356 -20.9137 -20.9137 -20.8740 -20.8740 -20.8670 -20.8670 5.2942 5.2942 5.6124 5.6124 7.5120 7.5120 7.7953 7.7953 8.6342 8.6342 9.4875 9.4875 9.7746 9.7746 9.8434 9.8434 10.7081 10.7081 10.7422 10.7422 12.0535 12.0535 12.1966 12.1966 12.4196 12.4196 12.5053 12.5053 12.5959 12.5959 12.7577 12.7577 13.2858 13.2858 13.5345 13.5345 14.0607 14.0607 14.6558 14.6558 14.8891 14.8891 16.2373 16.2373 16.3864 16.3864 16.8406 16.8406 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 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 0.1795 ( 6130 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6715 -30.6714 -30.6585 -30.6585 -30.6457 -30.6456 -21.0352 -21.0121 -20.9916 -20.9914 -20.9667 -20.9330 -20.9239 -20.9054 -20.8815 -20.8678 -20.8649 -20.8550 5.4698 5.4786 5.8437 5.8502 6.8281 6.8636 7.3792 7.4170 8.8522 8.9195 9.1720 9.3078 9.9722 10.0663 10.5149 10.5312 10.6711 10.6967 10.7932 10.8627 11.9351 11.9422 12.0647 12.1500 12.3176 12.3180 12.4165 12.4275 12.4984 12.5578 12.6830 12.7565 13.2489 13.4115 13.5235 13.6959 13.9956 13.9971 14.6184 14.6210 15.2717 15.2886 16.2561 16.3508 16.4684 16.5690 17.2902 17.4450 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 0.3504 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 = 0.0000-0.5774-0.3589 ( 6152 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6713 -30.6713 -30.6586 -30.6586 -30.6458 -30.6458 -21.0193 -21.0193 -20.9873 -20.9873 -20.9635 -20.9635 -20.9207 -20.9207 -20.8659 -20.8659 -20.8576 -20.8576 5.9020 5.9020 6.1355 6.1355 6.4548 6.4548 6.5753 6.5753 8.8181 8.8181 9.5989 9.5989 10.2906 10.2906 10.4435 10.4435 10.6998 10.6998 11.0944 11.0944 11.7314 11.7314 11.9317 11.9317 12.2938 12.2938 12.5352 12.5352 12.6980 12.6980 12.7827 12.7827 13.1431 13.1431 13.6814 13.6814 13.9051 13.9051 14.4776 14.4776 15.6683 15.6683 16.3262 16.3262 17.0449 17.0449 17.3269 17.3269 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 0.6091 0.6091 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 ( 6145 PWs) bands (ev): -59.2077 -59.2077 -59.2011 -59.2011 -59.1995 -59.1995 -30.6715 -30.6715 -30.6651 -30.6650 -30.6386 -30.6385 -21.0420 -21.0101 -21.0071 -20.9897 -20.9394 -20.9275 -20.9258 -20.8895 -20.8825 -20.8786 -20.8663 -20.8614 3.9093 3.9094 6.9819 7.0099 7.0832 7.1400 7.7081 7.7645 8.3491 8.3611 9.9370 9.9763 10.0115 10.1004 10.6570 10.7033 10.7592 10.7787 11.0157 11.0412 12.0101 12.0479 12.3075 12.3316 12.4106 12.4386 12.5872 12.6158 12.6397 12.7644 12.8851 13.0333 13.2021 13.2165 13.5820 13.6513 13.7369 13.7494 14.0512 14.0736 14.3375 14.4333 16.6200 16.6876 17.1352 17.2101 17.2391 17.2430 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 0.9996 0.9346 0.0258 0.0104 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 0.1795 ( 6132 PWs) bands (ev): -59.2071 -59.2071 -59.2028 -59.2028 -59.1984 -59.1984 -30.6756 -30.6755 -30.6586 -30.6585 -30.6410 -30.6409 -21.0401 -21.0194 -20.9902 -20.9834 -20.9618 -20.9288 -20.9164 -20.8960 -20.8906 -20.8760 -20.8624 -20.8547 4.1423 4.1430 5.8591 5.8648 7.7161 7.7691 7.9746 8.0364 8.8970 8.9361 9.2704 9.3331 9.9467 9.9617 10.2921 10.3521 11.0721 11.1881 11.4154 11.4370 11.5506 11.6666 12.1358 12.2182 12.3160 12.4448 12.6333 12.6524 12.7991 12.8239 12.8685 12.9955 13.1381 13.2828 13.5108 13.5627 13.7554 13.8571 14.3440 14.4680 14.7312 14.8785 16.7629 16.8214 17.1491 17.1813 17.3107 17.3329 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 0.9999 0.0068 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 0.2887-0.3589 ( 6154 PWs) bands (ev): -59.2061 -59.2061 -59.2044 -59.2044 -59.1979 -59.1979 -30.6778 -30.6778 -30.6519 -30.6517 -30.6456 -30.6455 -21.0389 -21.0193 -20.9828 -20.9817 -20.9650 -20.9319 -20.9226 -20.9096 -20.8863 -20.8689 -20.8603 -20.8530 4.8003 4.8093 4.8326 4.8374 8.0219 8.0767 8.4252 8.4591 8.6425 8.6533 9.0987 9.1416 9.8700 9.9181 10.5821 10.6418 10.7772 10.8637 11.2578 11.2738 11.8889 11.9076 11.9566 12.1285 12.4085 12.5213 12.6133 12.6242 12.7094 12.7596 12.8474 12.9070 13.1297 13.3383 13.4097 13.6018 13.7572 13.8439 14.6955 14.6967 15.1933 15.2561 16.7793 16.8973 16.9141 17.0721 17.4554 17.4920 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 0.9982 0.0059 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 ( 6134 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6716 -30.6715 -30.6587 -30.6586 -30.6455 -30.6454 -21.0367 -21.0227 -21.0079 -20.9787 -20.9406 -20.9344 -20.9184 -20.9011 -20.8832 -20.8764 -20.8695 -20.8590 4.9446 4.9449 6.3530 6.3592 7.2982 7.3246 7.7571 7.7889 8.2234 8.2603 9.2474 9.2999 9.6406 9.6723 10.2362 10.2671 10.4162 10.4277 10.8543 10.8894 12.0869 12.1300 12.2773 12.3294 12.4516 12.5106 12.5765 12.6237 12.7225 12.7289 13.0216 13.1410 13.1689 13.3135 13.4426 13.5211 14.1826 14.2797 14.5232 14.5726 14.6432 14.7338 16.3645 16.3924 16.6150 16.6293 16.9537 17.0095 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 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 0.1795 ( 6143 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6715 -30.6714 -30.6586 -30.6585 -30.6457 -30.6456 -21.0337 -21.0146 -21.0010 -20.9779 -20.9687 -20.9373 -20.9194 -20.9047 -20.8809 -20.8741 -20.8625 -20.8537 5.1532 5.1563 6.5446 6.5520 6.6748 6.6969 7.5685 7.5987 8.3370 8.3470 9.2513 9.2889 9.3865 9.4375 10.2154 10.2513 11.1295 11.1876 11.2855 11.3037 11.7780 11.8892 12.0865 12.1994 12.2906 12.3194 12.4702 12.5168 12.7309 12.9010 13.0165 13.0805 13.2440 13.3394 13.4723 13.6185 14.0317 14.1555 14.5164 14.6116 15.0385 15.1083 16.4529 16.4898 16.5868 16.6186 17.3333 17.3991 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 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 k = 0.1667 0.4811-0.3589 ( 6140 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6714 -30.6713 -30.6585 -30.6584 -30.6458 -30.6458 -21.0245 -21.0114 -20.9960 -20.9821 -20.9747 -20.9478 -20.9233 -20.9200 -20.8707 -20.8634 -20.8597 -20.8549 5.7127 5.7317 5.7963 5.8063 7.0418 7.0834 7.1743 7.1974 8.2294 8.2542 8.7011 8.7131 10.1377 10.1804 10.4436 10.4884 10.9802 11.0357 11.5603 11.5931 11.7940 11.8889 11.9391 12.0305 12.2578 12.3890 12.4382 12.5496 12.7322 12.8971 12.9336 13.0765 13.2346 13.2571 13.6017 13.6387 13.9516 14.0348 14.4646 14.5536 15.4159 15.4872 16.4477 16.4855 16.8792 16.9512 17.1390 17.2274 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 0.9982 0.9731 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 ( 6123 PWs) bands (ev): -59.2044 -59.2044 -59.2044 -59.2044 -59.1995 -59.1995 -30.6715 -30.6715 -30.6522 -30.6522 -30.6522 -30.6519 -21.0281 -21.0281 -21.0162 -20.9708 -20.9410 -20.9410 -20.9021 -20.9021 -20.9018 -20.8718 -20.8718 -20.8566 5.7855 5.7855 6.2845 6.3140 6.4020 6.4020 8.2830 8.2958 8.2958 8.2967 8.7726 8.7726 9.6595 9.6644 9.6644 9.7127 10.0157 10.0157 11.2288 11.2288 12.1679 12.2478 12.3195 12.3195 12.6896 12.6896 12.7556 12.8508 12.8508 12.9327 13.0830 13.0830 13.0865 13.2879 13.3987 13.3987 14.5594 14.5594 14.5621 14.5915 14.5915 14.7941 16.2971 16.2971 16.7522 16.7523 16.9585 16.9915 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 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 0.1795 ( 6165 PWs) bands (ev): -59.2056 -59.2056 -59.2028 -59.2028 -59.2000 -59.2000 -30.6699 -30.6697 -30.6585 -30.6585 -30.6477 -30.6476 -21.0273 -21.0139 -21.0118 -20.9740 -20.9648 -20.9472 -20.9149 -20.9074 -20.8799 -20.8758 -20.8607 -20.8539 5.9433 5.9569 6.4923 6.5367 6.5898 6.6425 7.2530 7.2557 8.1438 8.1969 8.3056 8.3452 9.5867 9.5886 10.2378 10.2407 10.8330 10.8390 11.5708 11.5843 11.9636 12.0409 12.0646 12.0737 12.4140 12.4352 12.6547 12.7477 12.9428 12.9942 13.1117 13.2110 13.3807 13.4447 13.5294 13.5486 14.1462 14.2893 14.3320 14.5480 15.1016 15.1387 16.4178 16.4389 16.4471 16.5957 17.1834 17.2527 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 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 0.5774-0.3589 ( 6132 PWs) bands (ev): -59.2060 -59.2060 -59.2011 -59.2011 -59.2011 -59.2011 -30.6650 -30.6650 -30.6650 -30.6647 -30.6460 -30.6460 -21.0080 -21.0072 -21.0041 -21.0041 -20.9581 -20.9581 -20.9234 -20.9234 -20.8639 -20.8622 -20.8593 -20.8593 6.4186 6.4186 6.4224 6.4838 6.9497 6.9497 7.2232 7.2232 7.2542 7.3241 7.5618 7.5618 10.3788 10.3788 10.7270 10.7639 10.7639 10.8045 11.5896 11.5896 11.8218 11.8844 11.8844 11.8868 12.6464 12.6464 12.7198 12.8930 12.8930 12.9529 12.9529 13.0355 13.4897 13.6194 13.6194 13.7170 13.9270 14.0422 14.2978 14.2978 15.3984 15.3984 16.4712 16.4712 16.8655 16.9011 16.9011 16.9291 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 0.9933 0.9933 0.1023 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 0.0962-0.0000 ( 6153 PWs) bands (ev): -59.2088 -59.2088 -59.2001 -59.2001 -59.1995 -59.1995 -30.6715 -30.6714 -30.6692 -30.6691 -30.6340 -30.6340 -21.0396 -21.0098 -21.0015 -21.0008 -20.9377 -20.9283 -20.9197 -20.8905 -20.8820 -20.8733 -20.8644 -20.8636 3.3529 3.3529 6.6740 6.6850 6.7098 6.7248 8.4554 8.4608 9.2436 9.3111 9.4451 9.4838 10.4692 10.4992 11.0069 11.0565 11.3344 11.3377 11.7581 11.8250 11.8788 11.9222 11.9732 11.9874 12.3796 12.4952 12.5699 12.6341 12.7365 12.8075 12.8660 12.9628 12.9704 13.0057 13.0504 13.0763 13.3093 13.4521 13.7314 13.7607 14.5323 14.5727 16.9526 17.0477 17.6303 17.6665 17.8116 17.8159 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 0.0382 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0962 0.1795 ( 6152 PWs) bands (ev): -59.2080 -59.2080 -59.2028 -59.2028 -59.1976 -59.1976 -30.6789 -30.6789 -30.6584 -30.6584 -30.6373 -30.6372 -21.0427 -21.0234 -20.9970 -20.9732 -20.9554 -20.9218 -20.9142 -20.8945 -20.8848 -20.8820 -20.8636 -20.8586 3.5963 3.5965 5.3944 5.3967 7.8766 7.8906 8.6157 8.6428 9.3555 9.4499 9.7254 9.7904 10.1139 10.1610 10.6537 10.7204 10.8387 10.8941 11.6654 11.6783 11.7025 11.7586 11.9350 11.9549 12.2236 12.3724 12.4473 12.5271 12.7373 12.8080 12.8319 12.9937 13.1090 13.2496 13.4459 13.4605 13.6245 13.7548 14.0464 14.1062 14.8770 14.9818 17.2046 17.3041 17.4627 17.5103 17.7456 17.7862 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 0.9904 0.0070 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0962-0.3589 ( 6154 PWs) bands (ev): -59.2061 -59.2061 -59.2055 -59.2055 -59.1968 -59.1968 -30.6820 -30.6820 -30.6475 -30.6474 -30.6452 -30.6452 -21.0447 -21.0309 -20.9777 -20.9768 -20.9512 -20.9255 -20.9095 -20.9074 -20.8892 -20.8751 -20.8669 -20.8566 4.2956 4.3002 4.3075 4.3102 8.6947 8.7055 8.8573 8.8972 9.0319 9.0353 9.8514 9.8785 9.9512 9.9883 10.2294 10.2836 11.0097 11.0239 11.3925 11.4178 11.7685 11.8094 11.9899 12.1191 12.1870 12.2336 12.3440 12.3951 12.4614 12.5750 12.6640 12.6888 13.2263 13.2678 13.4306 13.7188 13.9005 13.9415 14.8279 14.8824 15.0747 15.0794 17.2014 17.2433 17.5035 17.6007 17.6809 17.7144 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 0.0908 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 0.1925-0.0000 ( 6144 PWs) bands (ev): -59.2073 -59.2073 -59.2016 -59.2016 -59.1995 -59.1995 -30.6715 -30.6715 -30.6634 -30.6633 -30.6405 -30.6404 -21.0412 -21.0176 -20.9985 -20.9910 -20.9381 -20.9321 -20.9226 -20.8967 -20.8813 -20.8724 -20.8669 -20.8644 4.1782 4.1783 6.8875 6.8889 7.2454 7.2914 7.3159 7.3357 8.7712 8.8731 9.4773 9.6632 9.9032 10.0259 10.3712 10.4577 10.9094 10.9153 11.0605 11.0798 11.7728 11.8575 12.0119 12.1041 12.3714 12.4428 12.5727 12.5878 12.7181 12.9044 12.9961 13.0281 13.1011 13.2600 13.6346 13.7041 13.7408 13.8522 14.2165 14.2446 14.4024 14.5048 16.5245 16.5996 16.7977 16.8469 17.0463 17.1243 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 0.9800 0.2282 0.0195 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 0.1925 0.1795 ( 6142 PWs) bands (ev): -59.2068 -59.2068 -59.2028 -59.2028 -59.1988 -59.1988 -30.6744 -30.6743 -30.6586 -30.6585 -30.6424 -30.6423 -21.0391 -21.0164 -20.9903 -20.9861 -20.9632 -20.9330 -20.9164 -20.8989 -20.8896 -20.8731 -20.8612 -20.8555 4.4054 4.4065 6.0754 6.0833 7.1288 7.1333 8.0272 8.0456 9.0187 9.0574 9.2099 9.2315 9.9804 10.0428 10.6281 10.6677 10.6853 10.7161 11.0324 11.0837 11.7901 11.9189 12.0649 12.1072 12.2413 12.2918 12.5411 12.6235 12.6910 12.8872 12.9671 13.0206 13.1107 13.1909 13.5371 13.6923 13.7256 13.8549 14.4865 14.5190 14.8789 14.9409 16.5900 16.6449 16.7965 16.8524 17.2978 17.3673 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 0.4130 0.0572 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 0.1925-0.3589 ( 6142 PWs) bands (ev): -59.2060 -59.2060 -59.2040 -59.2040 -59.1983 -59.1983 -30.6761 -30.6761 -30.6536 -30.6535 -30.6456 -30.6455 -21.0356 -21.0152 -20.9888 -20.9816 -20.9618 -20.9472 -20.9188 -20.9129 -20.8825 -20.8650 -20.8602 -20.8533 5.0365 5.0477 5.0880 5.0943 7.5821 7.6166 7.7119 7.7276 8.9135 8.9324 9.5704 9.6297 10.1929 10.2070 10.3345 10.4175 10.6605 10.7282 10.8905 10.9017 11.9311 11.9999 12.0275 12.1165 12.2647 12.3291 12.5684 12.5797 12.7578 12.9050 12.9366 13.0837 13.1654 13.2766 13.3785 13.4249 13.7033 13.7768 14.6795 14.7194 15.3067 15.3461 16.6225 16.6291 16.9635 16.9792 17.1438 17.2360 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 0.2382 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887-0.0000 ( 6124 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6716 -30.6716 -30.6585 -30.6585 -30.6455 -30.6455 -21.0321 -21.0321 -20.9919 -20.9919 -20.9356 -20.9356 -20.9137 -20.9137 -20.8740 -20.8740 -20.8670 -20.8670 5.2942 5.2942 5.6124 5.6124 7.5120 7.5120 7.7953 7.7953 8.6342 8.6342 9.4875 9.4875 9.7746 9.7746 9.8434 9.8434 10.7081 10.7081 10.7422 10.7422 12.0535 12.0535 12.1966 12.1966 12.4196 12.4196 12.5053 12.5053 12.5959 12.5959 12.7577 12.7577 13.2858 13.2858 13.5345 13.5345 14.0607 14.0607 14.6558 14.6558 14.8891 14.8891 16.2373 16.2373 16.3864 16.3864 16.8406 16.8406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887 0.1795 ( 6130 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6715 -30.6714 -30.6585 -30.6585 -30.6457 -30.6456 -21.0352 -21.0121 -20.9916 -20.9914 -20.9667 -20.9330 -20.9239 -20.9054 -20.8815 -20.8678 -20.8649 -20.8550 5.4698 5.4786 5.8437 5.8502 6.8281 6.8636 7.3792 7.4170 8.8522 8.9195 9.1721 9.3078 9.9722 10.0663 10.5149 10.5312 10.6711 10.6967 10.7932 10.8627 11.9351 11.9422 12.0647 12.1500 12.3176 12.3180 12.4165 12.4275 12.4984 12.5578 12.6830 12.7565 13.2489 13.4115 13.5235 13.6959 13.9956 13.9971 14.6184 14.6210 15.2717 15.2886 16.2561 16.3508 16.4684 16.5690 17.2902 17.4450 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 0.3504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000-0.2887-0.3589 ( 6152 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6713 -30.6713 -30.6586 -30.6586 -30.6458 -30.6458 -21.0193 -21.0193 -20.9873 -20.9873 -20.9635 -20.9635 -20.9207 -20.9207 -20.8659 -20.8659 -20.8576 -20.8576 5.9020 5.9020 6.1355 6.1355 6.4548 6.4548 6.5753 6.5753 8.8181 8.8181 9.5989 9.5989 10.2906 10.2906 10.4435 10.4435 10.6998 10.6998 11.0944 11.0944 11.7314 11.7314 11.9317 11.9317 12.2938 12.2938 12.5352 12.5352 12.6980 12.6980 12.7827 12.7827 13.1431 13.1431 13.6815 13.6815 13.9051 13.9051 14.4776 14.4776 15.6683 15.6683 16.3262 16.3262 17.0449 17.0449 17.3269 17.3269 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 0.6091 0.6091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0000-0.0000 ( 6145 PWs) bands (ev): -59.2077 -59.2077 -59.2011 -59.2011 -59.1995 -59.1995 -30.6715 -30.6715 -30.6651 -30.6650 -30.6386 -30.6385 -21.0420 -21.0101 -21.0071 -20.9897 -20.9394 -20.9275 -20.9258 -20.8895 -20.8825 -20.8786 -20.8663 -20.8614 3.9093 3.9094 6.9819 7.0099 7.0832 7.1400 7.7081 7.7645 8.3491 8.3611 9.9370 9.9763 10.0115 10.1004 10.6570 10.7033 10.7592 10.7787 11.0157 11.0412 12.0101 12.0479 12.3075 12.3316 12.4106 12.4386 12.5872 12.6158 12.6397 12.7644 12.8851 13.0333 13.2022 13.2165 13.5820 13.6513 13.7369 13.7494 14.0512 14.0736 14.3375 14.4333 16.6200 16.6876 17.1352 17.2101 17.2391 17.2430 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 0.9996 0.9346 0.0258 0.0104 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0000 0.1795 ( 6132 PWs) bands (ev): -59.2071 -59.2071 -59.2028 -59.2028 -59.1984 -59.1984 -30.6756 -30.6755 -30.6586 -30.6585 -30.6410 -30.6409 -21.0401 -21.0194 -20.9902 -20.9834 -20.9618 -20.9288 -20.9164 -20.8960 -20.8906 -20.8760 -20.8624 -20.8547 4.1423 4.1430 5.8591 5.8648 7.7161 7.7691 7.9746 8.0364 8.8970 8.9361 9.2704 9.3331 9.9467 9.9617 10.2921 10.3521 11.0721 11.1881 11.4154 11.4370 11.5506 11.6666 12.1358 12.2182 12.3160 12.4448 12.6333 12.6524 12.7991 12.8239 12.8685 12.9955 13.1381 13.2828 13.5108 13.5627 13.7554 13.8571 14.3440 14.4680 14.7312 14.8785 16.7629 16.8214 17.1491 17.1813 17.3107 17.3329 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 0.9999 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0000-0.3589 ( 6154 PWs) bands (ev): -59.2061 -59.2061 -59.2044 -59.2044 -59.1979 -59.1979 -30.6778 -30.6778 -30.6519 -30.6517 -30.6456 -30.6455 -21.0389 -21.0193 -20.9828 -20.9817 -20.9650 -20.9319 -20.9226 -20.9096 -20.8863 -20.8689 -20.8603 -20.8530 4.8003 4.8093 4.8326 4.8374 8.0219 8.0767 8.4252 8.4591 8.6425 8.6533 9.0987 9.1416 9.8700 9.9181 10.5821 10.6418 10.7772 10.8637 11.2578 11.2738 11.8889 11.9076 11.9566 12.1285 12.4085 12.5213 12.6133 12.6242 12.7094 12.7596 12.8474 12.9070 13.1297 13.3383 13.4097 13.6018 13.7572 13.8439 14.6955 14.6967 15.1933 15.2561 16.7793 16.8973 16.9141 17.0721 17.4554 17.4920 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 0.9982 0.0059 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 0.3849-0.0000 ( 6134 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6715 -30.6715 -30.6587 -30.6586 -30.6455 -30.6454 -21.0367 -21.0227 -21.0079 -20.9787 -20.9406 -20.9344 -20.9184 -20.9011 -20.8832 -20.8764 -20.8695 -20.8590 4.9446 4.9449 6.3530 6.3592 7.2982 7.3246 7.7571 7.7889 8.2234 8.2603 9.2474 9.2999 9.6406 9.6723 10.2362 10.2671 10.4162 10.4277 10.8543 10.8894 12.0869 12.1300 12.2773 12.3294 12.4516 12.5106 12.5765 12.6237 12.7225 12.7289 13.0216 13.1410 13.1689 13.3135 13.4426 13.5211 14.1826 14.2797 14.5232 14.5726 14.6432 14.7338 16.3645 16.3924 16.6150 16.6293 16.9537 17.0095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0962-0.0000 ( 6134 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6715 -30.6715 -30.6587 -30.6586 -30.6455 -30.6454 -21.0367 -21.0227 -21.0079 -20.9787 -20.9406 -20.9344 -20.9184 -20.9011 -20.8832 -20.8764 -20.8695 -20.8590 4.9446 4.9449 6.3530 6.3592 7.2982 7.3246 7.7571 7.7889 8.2234 8.2603 9.2474 9.2999 9.6406 9.6723 10.2362 10.2671 10.4162 10.4277 10.8543 10.8894 12.0869 12.1300 12.2773 12.3294 12.4516 12.5106 12.5765 12.6237 12.7225 12.7289 13.0216 13.1410 13.1689 13.3135 13.4426 13.5211 14.1826 14.2797 14.5232 14.5726 14.6432 14.7338 16.3645 16.3924 16.6150 16.6293 16.9537 17.0095 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 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 0.3849 0.1795 ( 6143 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6715 -30.6714 -30.6586 -30.6585 -30.6457 -30.6456 -21.0337 -21.0146 -21.0010 -20.9779 -20.9687 -20.9373 -20.9194 -20.9047 -20.8809 -20.8741 -20.8625 -20.8537 5.1532 5.1563 6.5446 6.5520 6.6748 6.6969 7.5685 7.5987 8.3370 8.3470 9.2513 9.2889 9.3865 9.4375 10.2154 10.2513 11.1295 11.1876 11.2855 11.3037 11.7780 11.8892 12.0865 12.1994 12.2906 12.3194 12.4702 12.5168 12.7309 12.9010 13.0165 13.0805 13.2440 13.3394 13.4723 13.6185 14.0317 14.1555 14.5164 14.6116 15.0385 15.1083 16.4529 16.4898 16.5868 16.6186 17.3333 17.3991 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 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 k = 0.5000 0.0962 0.1795 ( 6143 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6715 -30.6714 -30.6586 -30.6585 -30.6457 -30.6456 -21.0337 -21.0146 -21.0010 -20.9779 -20.9687 -20.9373 -20.9194 -20.9047 -20.8809 -20.8741 -20.8625 -20.8537 5.1532 5.1563 6.5446 6.5520 6.6748 6.6969 7.5685 7.5987 8.3370 8.3470 9.2513 9.2889 9.3865 9.4375 10.2154 10.2513 11.1295 11.1876 11.2855 11.3037 11.7780 11.8892 12.0865 12.1994 12.2906 12.3194 12.4702 12.5168 12.7309 12.9010 13.0165 13.0805 13.2440 13.3394 13.4723 13.6185 14.0317 14.1555 14.5164 14.6116 15.0385 15.1083 16.4529 16.4898 16.5868 16.6186 17.3333 17.3991 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 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 k =-0.3333 0.3849-0.3589 ( 6140 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6714 -30.6713 -30.6585 -30.6584 -30.6458 -30.6458 -21.0245 -21.0114 -20.9961 -20.9821 -20.9747 -20.9478 -20.9233 -20.9200 -20.8707 -20.8634 -20.8597 -20.8549 5.7127 5.7317 5.7963 5.8062 7.0418 7.0834 7.1743 7.1974 8.2294 8.2542 8.7011 8.7131 10.1377 10.1804 10.4436 10.4884 10.9802 11.0357 11.5603 11.5931 11.7940 11.8889 11.9391 12.0305 12.2578 12.3890 12.4382 12.5496 12.7322 12.8971 12.9336 13.0765 13.2346 13.2571 13.6017 13.6387 13.9516 14.0348 14.4646 14.5536 15.4159 15.4872 16.4477 16.4855 16.8792 16.9512 17.1390 17.2274 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 0.9982 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0962-0.3589 ( 6140 PWs) bands (ev): -59.2060 -59.2060 -59.2028 -59.2028 -59.1995 -59.1995 -30.6714 -30.6713 -30.6585 -30.6584 -30.6458 -30.6458 -21.0245 -21.0114 -20.9961 -20.9821 -20.9747 -20.9478 -20.9233 -20.9200 -20.8707 -20.8634 -20.8597 -20.8549 5.7127 5.7317 5.7963 5.8062 7.0418 7.0834 7.1743 7.1974 8.2294 8.2542 8.7011 8.7131 10.1377 10.1804 10.4436 10.4884 10.9802 11.0357 11.5603 11.5931 11.7940 11.8889 11.9391 12.0305 12.2578 12.3890 12.4382 12.5496 12.7322 12.8971 12.9336 13.0765 13.2346 13.2571 13.6017 13.6387 13.9516 14.0348 14.4646 14.5536 15.4159 15.4872 16.4477 16.4855 16.8792 16.9512 17.1390 17.2274 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 0.9982 0.9731 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 13.6875 ev ! total energy = -505.03468286 Ry Harris-Foulkes estimate = -505.03468256 Ry estimated scf accuracy < 6.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -130.34025065 Ry hartree contribution = 91.61768011 Ry xc contribution = -136.92764000 Ry ewald contribution = -329.38420500 Ry smearing contrib. (-TS) = -0.00026731 Ry convergence has been achieved in 31 iterations Writing output data file Al2W.save init_run : 12.86s CPU 6.75s WALL ( 1 calls) electrons : 678.97s CPU 355.82s WALL ( 1 calls) Called by init_run: wfcinit : 11.53s CPU 5.98s WALL ( 1 calls) potinit : 0.20s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 539.15s CPU 282.46s WALL ( 32 calls) sum_band : 121.06s CPU 63.65s WALL ( 32 calls) v_of_rho : 0.49s CPU 0.26s WALL ( 32 calls) v_h : 0.02s CPU 0.02s WALL ( 32 calls) v_xc : 0.47s CPU 0.25s WALL ( 32 calls) newd : 17.48s CPU 9.03s WALL ( 32 calls) mix_rho : 0.70s CPU 0.37s WALL ( 32 calls) Called by c_bands: init_us_2 : 2.71s CPU 1.44s WALL ( 2535 calls) cegterg : 499.46s CPU 262.16s WALL ( 1248 calls) Called by sum_band: sum_band:bec : 41.51s CPU 21.09s WALL ( 1248 calls) addusdens : 5.23s CPU 3.37s WALL ( 32 calls) Called by *egterg: h_psi : 334.04s CPU 175.78s WALL ( 3736 calls) s_psi : 44.80s CPU 22.87s WALL ( 3736 calls) g_psi : 0.49s CPU 0.26s WALL ( 2449 calls) cdiaghg : 79.35s CPU 41.96s WALL ( 3658 calls) cegterg:over : 18.15s CPU 9.37s WALL ( 2449 calls) cegterg:upda : 11.73s CPU 6.08s WALL ( 2449 calls) cegterg:last : 5.17s CPU 2.85s WALL ( 1248 calls) cdiaghg:chol : 4.52s CPU 2.35s WALL ( 3658 calls) cdiaghg:inve : 2.48s CPU 1.37s WALL ( 3658 calls) cdiaghg:para : 4.79s CPU 2.62s WALL ( 7316 calls) Called by h_psi: h_psi:vloc : 241.90s CPU 128.80s WALL ( 3736 calls) h_psi:vnl : 91.15s CPU 46.52s WALL ( 3736 calls) add_vuspsi : 56.40s CPU 28.67s WALL ( 3736 calls) General routines calbec : 49.43s CPU 25.37s WALL ( 4984 calls) fft : 1.80s CPU 0.94s WALL ( 986 calls) ffts : 0.23s CPU 0.12s WALL ( 256 calls) fftw : 272.99s CPU 145.51s WALL ( 1030692 calls) interpolate : 0.44s CPU 0.24s WALL ( 256 calls) Parallel routines fft_scatter : 145.20s CPU 76.72s WALL ( 1031934 calls) PWSCF : 11m37.19s CPU 6m 9.07s WALL This run was terminated on: 5:17:21 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=