Program PWSCF v.5.4.0 starts on 20Mar2017 at 23:53: 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 18 5 2092 900 143 Max 32 19 6 2102 924 150 Sum 2281 1317 391 150947 65891 10575 bravais-lattice index = 14 lattice parameter (alat) = 9.7306 a.u. unit-cell volume = 1513.3408 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.730620 celldm(2)= 1.000000 celldm(3)= 1.771335 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.374350 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.374350 0.927288 0.000000 ) a(3) = ( 0.000000 0.000000 1.771335 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.403704 -0.000000 ) b(2) = ( 0.000000 1.078414 -0.000000 ) b(3) = ( 0.000000 0.000000 0.564546 ) 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 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) Al 3.00 26.98150 Al( 1.00) C 4.00 12.01070 C( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8856677 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1881819), wk = 0.0185185 k( 3) = ( 0.0000000 0.1797357 -0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1797357 0.1881819), wk = 0.0370370 k( 5) = ( 0.0000000 0.3594714 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3594714 0.1881819), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5392070 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5392070 0.1881819), wk = 0.0185185 k( 9) = ( 0.1666667 0.0672840 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0672840 0.1881819), wk = 0.0370370 k( 11) = ( 0.1666667 0.2470197 -0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.2470197 0.1881819), wk = 0.0370370 k( 13) = ( 0.1666667 0.4267554 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.4267554 0.1881819), wk = 0.0370370 k( 15) = ( 0.1666667 -0.4719230 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.4719230 0.1881819), wk = 0.0370370 k( 17) = ( 0.1666667 -0.2921874 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.2921874 0.1881819), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1124517 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1124517 0.1881819), wk = 0.0370370 k( 21) = ( 0.3333333 0.1345680 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.1345680 0.1881819), wk = 0.0370370 k( 23) = ( 0.3333333 0.3143037 -0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.3143037 0.1881819), wk = 0.0370370 k( 25) = ( 0.3333333 0.4940394 -0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.4940394 0.1881819), wk = 0.0370370 k( 27) = ( 0.3333333 -0.4046390 0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.4046390 0.1881819), wk = 0.0370370 k( 29) = ( 0.3333333 -0.2249034 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.2249034 0.1881819), wk = 0.0370370 k( 31) = ( 0.3333333 -0.0451677 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.0451677 0.1881819), wk = 0.0370370 k( 33) = ( -0.5000000 -0.2018520 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 -0.2018520 0.1881819), wk = 0.0185185 k( 35) = ( -0.5000000 -0.0221163 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 -0.0221163 0.1881819), wk = 0.0370370 k( 37) = ( -0.5000000 0.1576194 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.1576194 0.1881819), wk = 0.0370370 k( 39) = ( -0.5000000 -0.7410590 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.7410590 0.1881819), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 9) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 12) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 13) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 16) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 17) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0370370 k( 19) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0185185 k( 20) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0370370 k( 21) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0185185 k( 22) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0370370 k( 23) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0185185 k( 24) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0370370 k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 27) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0185185 k( 28) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 29) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0370370 k( 31) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0185185 k( 32) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0370370 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0092593 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0185185 k( 35) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0185185 k( 36) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0370370 k( 37) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0185185 k( 38) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0370370 k( 39) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 Dense grid: 150947 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 65891 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.38 Mb ( 258, 96) NL pseudopotentials 0.81 Mb ( 129, 412) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2100) G-vector shells 0.01 Mb ( 1066) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.51 Mb ( 258, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.21 Mb ( 412, 2, 96) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 79.98180, renormalised to 80.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 13.2 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 35.7 secs total energy = -323.54127869 Ry Harris-Foulkes estimate = -327.46073648 Ry estimated scf accuracy < 5.50696020 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-03, avg # of iterations = 3.0 total cpu time spent up to now is 69.7 secs total energy = -325.39468863 Ry Harris-Foulkes estimate = -327.67725248 Ry estimated scf accuracy < 4.71528943 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.89E-03, avg # of iterations = 2.0 total cpu time spent up to now is 90.7 secs total energy = -325.77585849 Ry Harris-Foulkes estimate = -325.90773679 Ry estimated scf accuracy < 0.43760386 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-04, avg # of iterations = 4.5 total cpu time spent up to now is 127.5 secs total energy = -326.36009142 Ry Harris-Foulkes estimate = -326.34723751 Ry estimated scf accuracy < 0.27135435 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 2.0 total cpu time spent up to now is 147.9 secs total energy = -326.30145441 Ry Harris-Foulkes estimate = -326.37253301 Ry estimated scf accuracy < 0.29394960 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 167.2 secs total energy = -326.28053350 Ry Harris-Foulkes estimate = -326.30660559 Ry estimated scf accuracy < 0.15553433 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 187.5 secs total energy = -326.28704450 Ry Harris-Foulkes estimate = -326.28705013 Ry estimated scf accuracy < 0.06428736 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 207.4 secs total energy = -326.28544646 Ry Harris-Foulkes estimate = -326.28885207 Ry estimated scf accuracy < 0.06774315 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-05, avg # of iterations = 1.0 total cpu time spent up to now is 225.3 secs total energy = -326.27943852 Ry Harris-Foulkes estimate = -326.28642566 Ry estimated scf accuracy < 0.05064795 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 244.2 secs total energy = -326.26834762 Ry Harris-Foulkes estimate = -326.28058528 Ry estimated scf accuracy < 0.03492199 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-05, avg # of iterations = 3.4 total cpu time spent up to now is 269.1 secs total energy = -326.27280333 Ry Harris-Foulkes estimate = -326.27318790 Ry estimated scf accuracy < 0.00461918 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-06, avg # of iterations = 6.8 total cpu time spent up to now is 308.7 secs total energy = -326.27815039 Ry Harris-Foulkes estimate = -326.27811532 Ry estimated scf accuracy < 0.00030163 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-07, avg # of iterations = 1.8 total cpu time spent up to now is 330.2 secs total energy = -326.27793804 Ry Harris-Foulkes estimate = -326.27816844 Ry estimated scf accuracy < 0.00044081 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-07, avg # of iterations = 3.1 total cpu time spent up to now is 359.7 secs total energy = -326.27806540 Ry Harris-Foulkes estimate = -326.27803587 Ry estimated scf accuracy < 0.00004294 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 3.2 total cpu time spent up to now is 392.3 secs total energy = -326.27806934 Ry Harris-Foulkes estimate = -326.27809423 Ry estimated scf accuracy < 0.00024880 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 1.0 total cpu time spent up to now is 413.4 secs total energy = -326.27801152 Ry Harris-Foulkes estimate = -326.27807064 Ry estimated scf accuracy < 0.00019089 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 444.1 secs total energy = -326.27802883 Ry Harris-Foulkes estimate = -326.27803244 Ry estimated scf accuracy < 0.00002183 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-08, avg # of iterations = 1.0 total cpu time spent up to now is 464.2 secs total energy = -326.27802491 Ry Harris-Foulkes estimate = -326.27802920 Ry estimated scf accuracy < 0.00001465 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-08, avg # of iterations = 2.2 total cpu time spent up to now is 486.1 secs total energy = -326.27802658 Ry Harris-Foulkes estimate = -326.27802620 Ry estimated scf accuracy < 0.00000286 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 3.1 total cpu time spent up to now is 509.5 secs total energy = -326.27802563 Ry Harris-Foulkes estimate = -326.27802704 Ry estimated scf accuracy < 0.00000310 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-09, avg # of iterations = 2.8 total cpu time spent up to now is 532.4 secs total energy = -326.27802574 Ry Harris-Foulkes estimate = -326.27802597 Ry estimated scf accuracy < 0.00000040 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 3.7 total cpu time spent up to now is 564.9 secs total energy = -326.27802625 Ry Harris-Foulkes estimate = -326.27802643 Ry estimated scf accuracy < 0.00000067 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-10, avg # of iterations = 1.0 total cpu time spent up to now is 582.4 secs total energy = -326.27802620 Ry Harris-Foulkes estimate = -326.27802626 Ry estimated scf accuracy < 0.00000030 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 2.9 total cpu time spent up to now is 608.3 secs total energy = -326.27802625 Ry Harris-Foulkes estimate = -326.27802625 Ry estimated scf accuracy < 0.00000003 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 1.4 total cpu time spent up to now is 628.7 secs total energy = -326.27802625 Ry Harris-Foulkes estimate = -326.27802625 Ry estimated scf accuracy < 0.00000002 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-11, avg # of iterations = 1.0 total cpu time spent up to now is 647.4 secs total energy = -326.27802624 Ry Harris-Foulkes estimate = -326.27802625 Ry estimated scf accuracy < 0.00000001 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 4.0 total cpu time spent up to now is 679.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8247 PWs) bands (ev): -14.3992 -14.3992 -14.1000 -14.1000 -13.6801 -13.6801 -13.2138 -13.2138 -13.1894 -13.1894 -13.1812 -13.1812 -13.0112 -13.0112 -12.8705 -12.8705 -4.4307 -4.4307 -4.1689 -4.1689 -2.5129 -2.5129 -2.2113 -2.2113 -1.7443 -1.7443 -1.1030 -1.1030 -0.4964 -0.4964 -0.4769 -0.4769 -0.1016 -0.1016 -0.0308 -0.0308 0.0497 0.0497 0.0876 0.0876 0.5467 0.5467 0.6318 0.6318 0.8304 0.8304 1.1771 1.1771 1.4367 1.4367 1.5327 1.5327 1.5876 1.5876 1.5990 1.5990 1.7294 1.7294 2.1758 2.1758 2.4362 2.4362 2.8033 2.8033 2.8418 2.8418 2.8547 2.8547 3.5714 3.5714 4.0554 4.0554 4.0805 4.0805 4.0942 4.0942 4.0946 4.0946 4.2612 4.2612 8.2192 8.2192 10.0366 10.0366 10.5272 10.5272 10.7609 10.7609 10.9738 10.9738 11.5567 11.5567 11.6108 11.6108 12.0366 12.0366 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 = 0.0000 0.0000 0.1882 ( 8236 PWs) bands (ev): -14.3459 -14.3459 -14.2076 -14.2076 -13.5455 -13.5455 -13.3334 -13.3334 -13.1874 -13.1874 -13.1832 -13.1832 -12.9515 -12.9515 -12.8909 -12.8909 -4.3770 -4.3770 -4.2480 -4.2480 -2.4530 -2.4530 -2.3177 -2.3177 -1.4131 -1.4131 -0.9969 -0.9969 -0.7866 -0.7866 -0.7130 -0.7130 -0.1424 -0.1424 -0.1181 -0.1181 -0.0431 -0.0431 0.0594 0.0594 0.7702 0.7702 0.8748 0.8748 0.9143 0.9143 1.3295 1.3295 1.3348 1.3348 1.3524 1.3524 1.5633 1.5633 1.6127 1.6127 1.8632 1.8632 2.0950 2.0950 2.5419 2.5419 2.6703 2.6703 2.8244 2.8244 2.8484 2.8484 3.6919 3.6919 3.9061 3.9061 4.0911 4.0911 4.0985 4.0985 4.1164 4.1164 4.1796 4.1796 8.6917 8.6917 9.6202 9.6202 10.4997 10.4997 10.7291 10.7291 11.1370 11.1370 11.4465 11.4465 11.5853 11.5853 11.8920 11.8920 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 = 0.0000 0.1797-0.0000 ( 8249 PWs) bands (ev): -14.3546 -14.3546 -14.0612 -14.0611 -13.6709 -13.6707 -13.3234 -13.3225 -13.2293 -13.2291 -13.1235 -13.1225 -13.0246 -13.0245 -12.8815 -12.8814 -4.4758 -4.4757 -4.2254 -4.2251 -2.4050 -2.4048 -2.1415 -2.1411 -1.6001 -1.5984 -1.0058 -1.0050 -0.5923 -0.5903 -0.4918 -0.4896 -0.2035 -0.2002 -0.0976 -0.0958 0.0821 0.0822 0.1562 0.1579 0.5375 0.5408 0.6017 0.6072 0.9579 0.9605 1.1048 1.1121 1.3701 1.3736 1.4430 1.4456 1.5680 1.5729 1.5863 1.5904 1.9112 1.9148 2.1672 2.1683 2.4233 2.4236 2.6432 2.6477 2.7073 2.7087 2.9398 2.9445 3.6063 3.6079 3.8596 3.8608 4.0322 4.0356 4.0940 4.0976 4.1636 4.1666 4.2726 4.2745 8.6489 8.6494 10.2690 10.2703 10.4429 10.4442 10.8087 10.8099 10.9574 10.9601 11.4767 11.4786 11.7554 11.7563 12.2087 12.2111 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 = 0.0000 0.1797 0.1882 ( 8242 PWs) bands (ev): -14.3025 -14.3025 -14.1673 -14.1672 -13.5456 -13.5453 -13.3761 -13.3753 -13.2255 -13.2251 -13.1931 -13.1924 -12.9584 -12.9582 -12.9005 -12.9004 -4.4225 -4.4223 -4.2987 -4.2984 -2.3424 -2.3420 -2.2146 -2.2142 -1.3520 -1.3508 -0.9437 -0.9412 -0.7969 -0.7947 -0.6921 -0.6907 -0.2184 -0.2136 -0.1505 -0.1477 -0.0351 -0.0326 0.0823 0.0862 0.8050 0.8079 0.8562 0.8601 1.0247 1.0270 1.2001 1.2064 1.3335 1.3379 1.3578 1.3605 1.4794 1.4837 1.5003 1.5051 1.9785 1.9821 2.1211 2.1235 2.4841 2.4871 2.5709 2.5764 2.7544 2.7555 2.8709 2.8753 3.6542 3.6549 3.7650 3.7663 4.0572 4.0600 4.0865 4.0882 4.1887 4.1894 4.2444 4.2458 9.0377 9.0380 9.8399 9.8409 10.5535 10.5538 10.7676 10.7684 11.1149 11.1171 11.3680 11.3686 11.7065 11.7089 11.9993 12.0010 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 = 0.0000 0.3595-0.0000 ( 8237 PWs) bands (ev): -14.2445 -14.2444 -13.9749 -13.9747 -13.6384 -13.6380 -13.4624 -13.4620 -13.3662 -13.3658 -13.0886 -13.0881 -13.0362 -13.0362 -12.9018 -12.9017 -4.5466 -4.5466 -4.3411 -4.3408 -2.1599 -2.1596 -2.0322 -2.0314 -1.2665 -1.2633 -0.7645 -0.7612 -0.7021 -0.6999 -0.5359 -0.5302 -0.3066 -0.3024 -0.1823 -0.1811 -0.0140 -0.0120 0.1854 0.1868 0.4738 0.4756 0.5466 0.5509 1.0518 1.0556 1.1565 1.1623 1.2015 1.2072 1.4373 1.4433 1.5080 1.5101 1.8004 1.8028 1.9061 1.9127 2.0415 2.0423 2.3556 2.3578 2.4641 2.4677 2.5432 2.5468 3.0249 3.0274 3.5710 3.5726 3.6638 3.6657 3.9502 3.9533 4.1484 4.1512 4.2224 4.2240 4.3206 4.3222 9.5350 9.5360 10.3913 10.3932 10.5248 10.5275 10.8050 10.8059 11.3340 11.3349 11.5747 11.5758 11.6660 11.6679 12.1804 12.1830 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 = 0.0000 0.3595 0.1882 ( 8241 PWs) bands (ev): -14.1961 -14.1960 -14.0712 -14.0711 -13.5567 -13.5562 -13.4826 -13.4821 -13.3234 -13.3228 -13.1988 -13.1981 -12.9672 -12.9668 -12.9177 -12.9175 -4.4985 -4.4984 -4.3961 -4.3958 -2.1178 -2.1173 -2.0490 -2.0487 -1.1774 -1.1748 -0.8965 -0.8944 -0.6996 -0.6975 -0.6341 -0.6313 -0.2873 -0.2836 -0.2182 -0.2156 0.0147 0.0161 0.0965 0.1022 0.6910 0.6946 0.7798 0.7849 0.9923 0.9979 1.1439 1.1460 1.2597 1.2626 1.3615 1.3671 1.4387 1.4449 1.5768 1.5788 1.9711 1.9772 2.0720 2.0752 2.3449 2.3480 2.4579 2.4601 2.6673 2.6693 2.9097 2.9117 3.5764 3.5782 3.6461 3.6483 4.0115 4.0142 4.1146 4.1162 4.2535 4.2540 4.3095 4.3108 9.7475 9.7487 10.1564 10.1579 10.6905 10.6923 10.8560 10.8579 11.2288 11.2299 11.4498 11.4516 11.9108 11.9129 12.1473 12.1504 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 = 0.0000-0.5392 0.0000 ( 8226 PWs) bands (ev): -14.1688 -14.1688 -13.9339 -13.9339 -13.5545 -13.5545 -13.5503 -13.5503 -13.4968 -13.4968 -13.0841 -13.0841 -13.0342 -13.0342 -12.9112 -12.9112 -4.5714 -4.5714 -4.4029 -4.4029 -2.0211 -2.0211 -1.9826 -1.9826 -0.9906 -0.9906 -0.8503 -0.8503 -0.6804 -0.6804 -0.4154 -0.4154 -0.3731 -0.3731 -0.2988 -0.2988 -0.0330 -0.0330 0.2958 0.2958 0.3942 0.3942 0.5686 0.5686 0.6977 0.6977 1.2695 1.2695 1.2883 1.2883 1.4648 1.4648 1.5084 1.5084 1.7871 1.7871 1.9803 1.9803 1.9851 1.9851 2.2977 2.2977 2.3050 2.3050 2.5135 2.5135 3.0648 3.0648 3.5254 3.5254 3.6781 3.6781 3.8920 3.8920 4.1749 4.1749 4.2396 4.2396 4.3495 4.3495 9.9972 9.9972 10.4821 10.4821 10.7178 10.7178 10.7300 10.7300 11.0584 11.0584 11.7663 11.7663 12.0499 12.0499 12.3615 12.3615 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 = 0.0000-0.5392 0.1882 ( 8228 PWs) bands (ev): -14.1239 -14.1238 -14.0120 -14.0119 -13.5679 -13.5678 -13.5606 -13.5606 -13.3747 -13.3743 -13.2003 -13.1997 -12.9701 -12.9696 -12.9255 -12.9252 -4.5292 -4.5290 -4.4449 -4.4447 -2.0068 -2.0066 -1.9860 -1.9856 -1.0165 -1.0147 -0.9626 -0.9596 -0.6392 -0.6385 -0.4955 -0.4944 -0.3120 -0.3112 -0.2434 -0.2397 0.0576 0.0596 0.2182 0.2196 0.4857 0.4879 0.5440 0.5490 0.8525 0.8540 1.1505 1.1533 1.3014 1.3017 1.4067 1.4122 1.5135 1.5151 1.6419 1.6440 1.9779 1.9795 2.0497 2.0522 2.2418 2.2450 2.3264 2.3277 2.6594 2.6615 2.9337 2.9343 3.5460 3.5480 3.6380 3.6412 3.9751 3.9761 4.1221 4.1222 4.2824 4.2827 4.3444 4.3446 10.0465 10.0475 10.2882 10.2889 10.7942 10.7954 10.8478 10.8494 11.3590 11.3608 11.7187 11.7199 12.0104 12.0156 12.2710 12.2722 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 = 0.1667 0.0673-0.0000 ( 8249 PWs) bands (ev): -14.3546 -14.3546 -14.0612 -14.0611 -13.6709 -13.6707 -13.3234 -13.3225 -13.2293 -13.2291 -13.1235 -13.1225 -13.0246 -13.0245 -12.8815 -12.8814 -4.4758 -4.4757 -4.2254 -4.2251 -2.4050 -2.4048 -2.1415 -2.1411 -1.6001 -1.5984 -1.0058 -1.0050 -0.5923 -0.5903 -0.4918 -0.4896 -0.2035 -0.2002 -0.0976 -0.0958 0.0821 0.0822 0.1562 0.1579 0.5375 0.5408 0.6017 0.6072 0.9579 0.9605 1.1048 1.1121 1.3701 1.3736 1.4430 1.4456 1.5680 1.5729 1.5863 1.5904 1.9112 1.9148 2.1672 2.1683 2.4233 2.4236 2.6432 2.6477 2.7073 2.7087 2.9398 2.9445 3.6063 3.6079 3.8596 3.8608 4.0322 4.0356 4.0940 4.0976 4.1636 4.1666 4.2726 4.2745 8.6489 8.6494 10.2690 10.2703 10.4429 10.4442 10.8087 10.8099 10.9574 10.9601 11.4767 11.4786 11.7554 11.7563 12.2085 12.2111 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 = 0.1667 0.0673 0.1882 ( 8242 PWs) bands (ev): -14.3025 -14.3025 -14.1673 -14.1672 -13.5456 -13.5453 -13.3761 -13.3753 -13.2255 -13.2251 -13.1931 -13.1924 -12.9584 -12.9582 -12.9005 -12.9004 -4.4225 -4.4223 -4.2987 -4.2984 -2.3424 -2.3420 -2.2146 -2.2142 -1.3520 -1.3508 -0.9437 -0.9412 -0.7969 -0.7947 -0.6921 -0.6907 -0.2184 -0.2136 -0.1505 -0.1477 -0.0351 -0.0326 0.0823 0.0862 0.8050 0.8079 0.8562 0.8601 1.0247 1.0270 1.2001 1.2064 1.3335 1.3379 1.3578 1.3605 1.4794 1.4837 1.5003 1.5051 1.9785 1.9821 2.1211 2.1235 2.4841 2.4871 2.5709 2.5764 2.7544 2.7555 2.8709 2.8753 3.6542 3.6549 3.7650 3.7663 4.0572 4.0600 4.0865 4.0882 4.1887 4.1894 4.2444 4.2458 9.0377 9.0380 9.8399 9.8409 10.5535 10.5538 10.7676 10.7684 11.1149 11.1171 11.3680 11.3686 11.7065 11.7089 11.9993 12.0010 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 = 0.1667 0.2470-0.0000 ( 8254 PWs) bands (ev): -14.2807 -14.2806 -14.0013 -14.0012 -13.6314 -13.6312 -13.4550 -13.4546 -13.3390 -13.3386 -13.0798 -13.0792 -13.0251 -13.0251 -12.8889 -12.8888 -4.5340 -4.5339 -4.3158 -4.3155 -2.1732 -2.1730 -2.0416 -2.0409 -1.3228 -1.3204 -0.8192 -0.8180 -0.7587 -0.7562 -0.4794 -0.4767 -0.3277 -0.3255 -0.1408 -0.1360 0.0857 0.0868 0.2243 0.2294 0.3835 0.3849 0.5577 0.5598 1.0822 1.0904 1.1259 1.1345 1.2367 1.2418 1.3836 1.3838 1.5592 1.5614 1.7506 1.7511 1.9061 1.9118 2.0832 2.0841 2.4197 2.4234 2.4792 2.4819 2.4899 2.4928 3.0163 3.0198 3.5838 3.5855 3.6313 3.6331 3.9661 3.9694 4.1490 4.1501 4.2355 4.2357 4.2778 4.2803 9.2502 9.2517 10.2789 10.2802 10.5681 10.5686 10.5967 10.5986 11.1399 11.1425 11.3985 11.3998 11.9615 11.9639 12.2001 12.2028 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 = 0.1667 0.2470 0.1882 ( 8255 PWs) bands (ev): -14.2306 -14.2305 -14.1012 -14.1011 -13.5378 -13.5374 -13.4651 -13.4646 -13.3137 -13.3132 -13.1987 -13.1982 -12.9514 -12.9513 -12.9030 -12.9029 -4.4838 -4.4836 -4.3753 -4.3750 -2.1387 -2.1385 -2.0705 -2.0703 -1.1547 -1.1530 -0.8468 -0.8456 -0.7672 -0.7655 -0.6842 -0.6842 -0.3095 -0.3056 -0.2442 -0.2396 -0.0087 -0.0048 0.1289 0.1354 0.7420 0.7432 0.8103 0.8112 1.0838 1.0902 1.1069 1.1150 1.2296 1.2340 1.2690 1.2732 1.5267 1.5269 1.5975 1.5991 1.9631 1.9675 2.0596 2.0619 2.3771 2.3814 2.4357 2.4404 2.6821 2.6854 2.9145 2.9183 3.6053 3.6071 3.6260 3.6276 3.9954 3.9970 4.0894 4.0901 4.2605 4.2607 4.2773 4.2787 9.5235 9.5241 10.0607 10.0616 10.6077 10.6082 10.6410 10.6414 11.2283 11.2307 11.2813 11.2813 11.8944 11.8981 12.0122 12.0146 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 = 0.1667 0.4268-0.0000 ( 8242 PWs) bands (ev): -14.1753 -14.1752 -13.9237 -13.9236 -13.5645 -13.5645 -13.5539 -13.5535 -13.4859 -13.4854 -13.0813 -13.0813 -13.0322 -13.0320 -12.9177 -12.9176 -4.5662 -4.5661 -4.4212 -4.4210 -1.9652 -1.9645 -1.9237 -1.9236 -0.9655 -0.9647 -0.8982 -0.8950 -0.8316 -0.8294 -0.5365 -0.5359 -0.2922 -0.2898 -0.2271 -0.2222 -0.0100 -0.0046 0.2016 0.2093 0.3612 0.3659 0.4941 0.4971 0.9269 0.9291 1.2181 1.2261 1.3050 1.3068 1.4144 1.4184 1.5149 1.5201 1.8561 1.8623 1.9605 1.9615 1.9841 1.9874 2.3205 2.3211 2.3920 2.3949 2.4538 2.4562 3.0642 3.0663 3.4363 3.4368 3.6922 3.6929 3.9319 3.9356 4.1590 4.1603 4.2524 4.2541 4.3201 4.3216 9.9639 9.9656 10.3250 10.3259 10.6015 10.6035 10.8087 10.8098 11.3414 11.3431 11.6870 11.6889 11.9607 11.9626 12.1778 12.1789 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 = 0.1667 0.4268 0.1882 ( 8243 PWs) bands (ev): -14.1288 -14.1287 -14.0105 -14.0104 -13.5634 -13.5633 -13.5523 -13.5523 -13.3804 -13.3801 -13.2024 -13.2021 -12.9682 -12.9679 -12.9288 -12.9286 -4.5288 -4.5286 -4.4562 -4.4559 -1.9609 -1.9605 -1.9383 -1.9382 -1.0001 -0.9991 -0.9558 -0.9551 -0.7451 -0.7420 -0.5928 -0.5908 -0.2913 -0.2884 -0.2536 -0.2494 0.0844 0.0858 0.1948 0.2012 0.4576 0.4599 0.5737 0.5765 0.9146 0.9181 1.0983 1.1037 1.3162 1.3181 1.3859 1.3902 1.5592 1.5618 1.7117 1.7140 1.9474 1.9514 2.0449 2.0472 2.2641 2.2670 2.3564 2.3595 2.6502 2.6522 2.9343 2.9361 3.5278 3.5287 3.6619 3.6636 3.9491 3.9500 4.0806 4.0821 4.2993 4.3007 4.3365 4.3374 10.0513 10.0523 10.2368 10.2375 10.6962 10.6987 10.8505 10.8514 11.4473 11.4488 11.6087 11.6105 11.9606 11.9633 12.1120 12.1148 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 = 0.1667-0.4719 0.0000 ( 8228 PWs) bands (ev): -14.1658 -14.1657 -13.9110 -13.9109 -13.6438 -13.6433 -13.5051 -13.5046 -13.4208 -13.4203 -13.1091 -13.1087 -13.0401 -13.0400 -12.9408 -12.9406 -4.5647 -4.5645 -4.4196 -4.4195 -2.0417 -2.0413 -1.8813 -1.8808 -1.1955 -1.1926 -0.9613 -0.9599 -0.8422 -0.8405 -0.4355 -0.4335 -0.3209 -0.3183 -0.0963 -0.0910 -0.0339 -0.0299 0.1904 0.1923 0.3720 0.3776 0.6558 0.6597 0.7853 0.7914 1.1843 1.1897 1.3219 1.3250 1.4574 1.4626 1.5470 1.5511 1.8453 1.8479 1.9208 1.9289 2.0690 2.0706 2.2732 2.2761 2.4443 2.4459 2.4919 2.4936 3.0418 3.0424 3.5668 3.5684 3.7812 3.7825 3.9188 3.9203 4.1717 4.1734 4.2267 4.2292 4.2945 4.2951 10.0783 10.0792 10.5657 10.5676 10.7565 10.7597 10.9131 10.9161 10.9901 10.9911 11.7739 11.7747 12.0640 12.0666 12.1917 12.1948 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 = 0.1667-0.4719 0.1882 ( 8235 PWs) bands (ev): -14.1200 -14.1198 -14.0022 -14.0020 -13.5887 -13.5881 -13.5332 -13.5327 -13.3449 -13.3444 -13.2028 -13.2022 -12.9920 -12.9914 -12.9535 -12.9531 -4.5274 -4.5272 -4.4546 -4.4544 -2.0008 -2.0004 -1.9069 -1.9066 -1.2420 -1.2398 -1.1518 -1.1505 -0.6411 -0.6392 -0.4496 -0.4466 -0.2490 -0.2448 -0.1771 -0.1752 0.0397 0.0408 0.1435 0.1462 0.5128 0.5174 0.6014 0.6055 0.8624 0.8656 1.1368 1.1393 1.3459 1.3490 1.4165 1.4233 1.5000 1.5062 1.6580 1.6588 1.9893 1.9953 2.0933 2.0971 2.2929 2.2966 2.4150 2.4174 2.6452 2.6469 2.9189 2.9200 3.6054 3.6070 3.7364 3.7387 3.9617 3.9636 4.0839 4.0870 4.2889 4.2903 4.3212 4.3222 10.1718 10.1733 10.4128 10.4145 10.8496 10.8511 10.9068 10.9087 11.2963 11.2975 11.6062 11.6077 12.0245 12.0253 12.1005 12.1024 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 = 0.1667-0.2922 0.0000 ( 8210 PWs) bands (ev): -14.2665 -14.2663 -13.9787 -13.9785 -13.6871 -13.6867 -13.3658 -13.3649 -13.2625 -13.2621 -13.1457 -13.1449 -13.0621 -13.0620 -12.9361 -12.9358 -4.5367 -4.5366 -4.3107 -4.3106 -2.2667 -2.2660 -2.0183 -2.0178 -1.3924 -1.3896 -1.0036 -1.0024 -0.8936 -0.8926 -0.4941 -0.4895 -0.3177 -0.3139 -0.1281 -0.1275 -0.0123 -0.0096 0.2574 0.2598 0.5068 0.5097 0.7369 0.7422 0.9924 0.9952 1.1594 1.1625 1.3045 1.3133 1.4478 1.4522 1.5865 1.5909 1.6709 1.6728 1.9370 1.9416 2.0964 2.0976 2.3717 2.3726 2.5817 2.5879 2.7076 2.7085 2.9451 2.9480 3.6585 3.6597 3.8300 3.8313 4.0275 4.0286 4.1247 4.1271 4.1875 4.1895 4.2501 4.2522 9.4219 9.4222 10.4634 10.4652 10.7365 10.7385 11.0393 11.0422 11.3393 11.3401 11.4913 11.4922 11.7575 11.7610 11.9673 11.9685 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 = 0.1667-0.2922 0.1882 ( 8235 PWs) bands (ev): -14.2171 -14.2169 -14.0869 -14.0867 -13.5689 -13.5685 -13.4210 -13.4203 -13.2455 -13.2451 -13.1985 -13.1978 -13.0104 -13.0101 -12.9564 -12.9561 -4.4860 -4.4859 -4.3737 -4.3736 -2.1719 -2.1712 -2.0341 -2.0336 -1.3759 -1.3741 -1.1389 -1.1376 -0.8928 -0.8913 -0.6533 -0.6506 -0.2317 -0.2286 -0.0919 -0.0900 0.0391 0.0400 0.1346 0.1371 0.7793 0.7815 0.8719 0.8747 1.0667 1.0715 1.1354 1.1374 1.2655 1.2679 1.4008 1.4042 1.4395 1.4420 1.5323 1.5348 1.9530 1.9566 2.0882 2.0912 2.4774 2.4797 2.5963 2.6010 2.7225 2.7236 2.8643 2.8664 3.6502 3.6509 3.7673 3.7697 4.0591 4.0622 4.1159 4.1196 4.2328 4.2334 4.2635 4.2651 9.6821 9.6830 10.2158 10.2174 10.8358 10.8370 11.1204 11.1219 11.2583 11.2602 11.4998 11.5007 11.7438 11.7450 12.0169 12.0179 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 = 0.1667-0.1125-0.0000 ( 8255 PWs) bands (ev): -14.3486 -14.3485 -14.0520 -14.0518 -13.6875 -13.6873 -13.2390 -13.2385 -13.1948 -13.1948 -13.1851 -13.1851 -13.0564 -13.0564 -12.9064 -12.9061 -4.4798 -4.4796 -4.2230 -4.2230 -2.4407 -2.4403 -2.1381 -2.1379 -1.5567 -1.5554 -1.1179 -1.1176 -0.7375 -0.7365 -0.5072 -0.5036 -0.1672 -0.1667 -0.1238 -0.1216 -0.0128 -0.0122 0.2605 0.2606 0.5815 0.5893 0.6471 0.6510 0.8979 0.8985 1.1798 1.1828 1.4437 1.4463 1.4798 1.4828 1.5653 1.5656 1.6220 1.6260 1.8478 1.8521 2.1334 2.1353 2.4110 2.4115 2.8070 2.8096 2.8315 2.8333 2.8436 2.8450 3.6424 3.6425 3.9073 3.9077 4.0513 4.0518 4.0960 4.0970 4.1583 4.1592 4.2427 4.2435 8.7374 8.7376 10.3272 10.3279 10.4912 10.4933 11.0087 11.0110 11.2082 11.2088 11.5321 11.5340 11.6458 11.6459 12.1221 12.1257 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 = 0.1667-0.1125 0.1882 ( 8234 PWs) bands (ev): -14.2967 -14.2965 -14.1609 -14.1608 -13.5548 -13.5546 -13.3530 -13.3527 -13.1924 -13.1923 -13.1875 -13.1875 -12.9947 -12.9947 -12.9296 -12.9294 -4.4262 -4.4261 -4.2996 -4.2995 -2.3470 -2.3464 -2.1906 -2.1899 -1.4023 -1.4016 -1.0099 -1.0093 -0.9822 -0.9817 -0.7292 -0.7275 -0.2259 -0.2258 -0.0647 -0.0638 -0.0112 -0.0102 0.1537 0.1543 0.7925 0.7963 0.9243 0.9277 0.9607 0.9652 1.2319 1.2356 1.3321 1.3349 1.3646 1.3657 1.5412 1.5432 1.5723 1.5746 1.9019 1.9049 2.0791 2.0806 2.5273 2.5284 2.6929 2.6935 2.8206 2.8224 2.8383 2.8389 3.6522 3.6534 3.7705 3.7719 4.0813 4.0818 4.1350 4.1358 4.1949 4.1951 4.2429 4.2436 9.1057 9.1059 9.8781 9.8786 10.6681 10.6686 10.9619 10.9629 11.3501 11.3508 11.5201 11.5209 11.5933 11.5937 11.8877 11.8888 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 0.1346-0.0000 ( 8237 PWs) bands (ev): -14.2445 -14.2444 -13.9749 -13.9747 -13.6384 -13.6380 -13.4624 -13.4620 -13.3662 -13.3658 -13.0886 -13.0881 -13.0362 -13.0362 -12.9018 -12.9017 -4.5466 -4.5466 -4.3411 -4.3408 -2.1599 -2.1596 -2.0322 -2.0314 -1.2665 -1.2633 -0.7645 -0.7612 -0.7021 -0.6999 -0.5359 -0.5302 -0.3066 -0.3024 -0.1823 -0.1811 -0.0140 -0.0120 0.1854 0.1868 0.4738 0.4756 0.5466 0.5509 1.0518 1.0556 1.1565 1.1623 1.2015 1.2072 1.4373 1.4433 1.5080 1.5101 1.8004 1.8028 1.9061 1.9127 2.0415 2.0423 2.3556 2.3578 2.4641 2.4677 2.5432 2.5468 3.0249 3.0274 3.5710 3.5726 3.6638 3.6657 3.9502 3.9533 4.1484 4.1512 4.2224 4.2240 4.3206 4.3222 9.5350 9.5360 10.3913 10.3932 10.5248 10.5275 10.8050 10.8059 11.3340 11.3349 11.5747 11.5758 11.6660 11.6679 12.1804 12.1830 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 0.1346 0.1882 ( 8241 PWs) bands (ev): -14.1961 -14.1960 -14.0712 -14.0711 -13.5567 -13.5562 -13.4826 -13.4821 -13.3234 -13.3228 -13.1988 -13.1981 -12.9672 -12.9668 -12.9177 -12.9175 -4.4985 -4.4984 -4.3961 -4.3958 -2.1178 -2.1173 -2.0490 -2.0487 -1.1774 -1.1748 -0.8965 -0.8944 -0.6996 -0.6975 -0.6341 -0.6313 -0.2873 -0.2836 -0.2182 -0.2156 0.0147 0.0161 0.0965 0.1022 0.6910 0.6946 0.7798 0.7849 0.9923 0.9979 1.1439 1.1460 1.2597 1.2626 1.3615 1.3671 1.4387 1.4449 1.5768 1.5788 1.9711 1.9772 2.0720 2.0752 2.3449 2.3480 2.4579 2.4601 2.6673 2.6693 2.9097 2.9117 3.5764 3.5782 3.6461 3.6483 4.0115 4.0142 4.1146 4.1162 4.2535 4.2540 4.3095 4.3108 9.7475 9.7487 10.1564 10.1579 10.6905 10.6923 10.8560 10.8579 11.2288 11.2299 11.4498 11.4516 11.9108 11.9129 12.1473 12.1504 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 0.3143-0.0000 ( 8242 PWs) bands (ev): -14.1753 -14.1752 -13.9237 -13.9236 -13.5645 -13.5645 -13.5539 -13.5535 -13.4859 -13.4854 -13.0813 -13.0813 -13.0322 -13.0320 -12.9177 -12.9176 -4.5662 -4.5661 -4.4212 -4.4210 -1.9652 -1.9645 -1.9237 -1.9236 -0.9655 -0.9647 -0.8982 -0.8950 -0.8316 -0.8294 -0.5365 -0.5359 -0.2922 -0.2898 -0.2271 -0.2222 -0.0100 -0.0046 0.2016 0.2093 0.3612 0.3659 0.4941 0.4971 0.9269 0.9291 1.2181 1.2261 1.3050 1.3068 1.4144 1.4184 1.5149 1.5201 1.8561 1.8623 1.9605 1.9615 1.9841 1.9874 2.3205 2.3211 2.3920 2.3949 2.4538 2.4562 3.0642 3.0663 3.4363 3.4368 3.6922 3.6929 3.9319 3.9356 4.1590 4.1603 4.2524 4.2541 4.3201 4.3216 9.9639 9.9656 10.3250 10.3259 10.6015 10.6035 10.8087 10.8098 11.3414 11.3431 11.6870 11.6889 11.9607 11.9626 12.1778 12.1789 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 0.3143 0.1882 ( 8243 PWs) bands (ev): -14.1288 -14.1287 -14.0105 -14.0104 -13.5634 -13.5633 -13.5523 -13.5523 -13.3804 -13.3801 -13.2024 -13.2021 -12.9682 -12.9679 -12.9288 -12.9286 -4.5288 -4.5286 -4.4562 -4.4559 -1.9609 -1.9605 -1.9383 -1.9382 -1.0001 -0.9991 -0.9558 -0.9551 -0.7451 -0.7420 -0.5928 -0.5908 -0.2913 -0.2884 -0.2536 -0.2494 0.0844 0.0858 0.1948 0.2012 0.4576 0.4599 0.5737 0.5765 0.9146 0.9181 1.0983 1.1037 1.3162 1.3181 1.3859 1.3902 1.5592 1.5618 1.7117 1.7140 1.9474 1.9514 2.0449 2.0472 2.2641 2.2670 2.3564 2.3595 2.6502 2.6522 2.9343 2.9361 3.5278 3.5287 3.6619 3.6636 3.9491 3.9500 4.0806 4.0821 4.2993 4.3007 4.3365 4.3374 10.0513 10.0523 10.2368 10.2375 10.6962 10.6987 10.8505 10.8514 11.4473 11.4488 11.6087 11.6105 11.9606 11.9633 12.1120 12.1148 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 0.4940-0.0000 ( 8236 PWs) bands (ev): -14.1234 -14.1232 -13.8670 -13.8670 -13.6148 -13.6144 -13.5881 -13.5876 -13.4335 -13.4331 -13.1171 -13.1167 -13.0339 -13.0339 -12.9701 -12.9701 -4.5253 -4.5253 -4.5173 -4.5171 -1.8675 -1.8671 -1.7294 -1.7293 -1.2887 -1.2878 -1.1961 -1.1953 -0.8517 -0.8510 -0.3820 -0.3819 -0.3080 -0.3028 -0.1576 -0.1551 0.1654 0.1750 0.2275 0.2289 0.2307 0.2354 0.4212 0.4220 0.9392 0.9405 1.2764 1.2816 1.3565 1.3642 1.3667 1.3693 1.5667 1.5709 1.7716 1.7763 1.9641 1.9654 2.1062 2.1083 2.3300 2.3304 2.4037 2.4107 2.5082 2.5131 3.0540 3.0544 3.5311 3.5326 3.7694 3.7716 3.9558 3.9592 4.1165 4.1166 4.2788 4.2820 4.2841 4.2849 10.3068 10.3074 10.4427 10.4446 10.8093 10.8125 10.8805 10.8816 11.4022 11.4023 11.8206 11.8224 11.9350 11.9353 12.2003 12.2051 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 0.4940 0.1882 ( 8219 PWs) bands (ev): -14.0778 -14.0776 -13.9596 -13.9595 -13.5876 -13.5871 -13.5846 -13.5841 -13.3569 -13.3565 -13.2069 -13.2065 -12.9991 -12.9991 -12.9757 -12.9757 -4.5181 -4.5181 -4.5141 -4.5140 -1.8853 -1.8849 -1.8289 -1.8286 -1.2385 -1.2383 -1.2022 -1.2017 -0.7146 -0.7146 -0.4834 -0.4812 -0.3204 -0.3201 -0.1617 -0.1603 0.1946 0.1959 0.2731 0.2744 0.3689 0.3704 0.4226 0.4260 0.9106 0.9107 1.0062 1.0119 1.3628 1.3637 1.4894 1.4896 1.5694 1.5695 1.7350 1.7355 1.9950 1.9991 2.1204 2.1230 2.2893 2.2923 2.3581 2.3607 2.6772 2.6776 2.9407 2.9410 3.6096 3.6105 3.7600 3.7614 3.9164 3.9180 4.0421 4.0426 4.3156 4.3178 4.3286 4.3299 10.3609 10.3610 10.4297 10.4307 10.8575 10.8601 10.9117 10.9118 11.4598 11.4599 11.6708 11.6726 11.9306 11.9313 12.3084 12.3087 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 = 0.3333-0.4046 0.0000 ( 8226 PWs) bands (ev): -14.1556 -14.1554 -13.8694 -13.8692 -13.7032 -13.7029 -13.4809 -13.4802 -13.2906 -13.2903 -13.1700 -13.1695 -13.0585 -13.0583 -13.0112 -13.0108 -4.5759 -4.5757 -4.4242 -4.4241 -1.9581 -1.9575 -1.7527 -1.7522 -1.4447 -1.4431 -1.2179 -1.2171 -1.1103 -1.1097 -0.5413 -0.5406 -0.3766 -0.3694 -0.1568 -0.1519 0.1395 0.1432 0.3318 0.3347 0.5771 0.5828 0.7944 0.7965 0.9345 0.9411 1.1646 1.1707 1.3218 1.3240 1.3987 1.4043 1.5570 1.5653 1.6428 1.6443 1.8911 1.8932 2.0853 2.0882 2.4138 2.4162 2.5370 2.5432 2.6791 2.6805 2.9704 2.9724 3.7568 3.7573 3.8890 3.8900 3.9631 3.9651 4.0990 4.1017 4.2343 4.2356 4.2553 4.2583 10.2206 10.2214 10.6738 10.6747 10.9159 10.9186 11.0500 11.0515 11.2786 11.2813 11.6472 11.6490 11.9218 11.9235 11.9951 11.9963 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 = 0.3333-0.4046 0.1882 ( 8216 PWs) bands (ev): -14.1091 -14.1090 -13.9847 -13.9846 -13.5992 -13.5988 -13.5074 -13.5068 -13.2667 -13.2663 -13.2066 -13.2061 -13.0441 -13.0437 -13.0218 -13.0214 -4.5362 -4.5361 -4.4601 -4.4600 -1.9269 -1.9265 -1.7979 -1.7977 -1.4636 -1.4626 -1.3361 -1.3351 -0.9506 -0.9498 -0.6089 -0.6066 -0.3646 -0.3638 -0.1934 -0.1919 0.3033 0.3053 0.3878 0.3895 0.6732 0.6783 0.7381 0.7415 0.8349 0.8379 1.0707 1.0731 1.3862 1.3885 1.3982 1.4006 1.5319 1.5365 1.5805 1.5832 1.8725 1.8759 2.0499 2.0538 2.5321 2.5356 2.5746 2.5797 2.7165 2.7188 2.8931 2.8952 3.7418 3.7428 3.8444 3.8455 3.9789 3.9806 4.0833 4.0850 4.2602 4.2632 4.2713 4.2741 10.3586 10.3595 10.6030 10.6040 10.9888 10.9907 11.0833 11.0851 11.3490 11.3500 11.5467 11.5481 11.8109 11.8133 12.0438 12.0453 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 = 0.3333-0.2249 0.0000 ( 8200 PWs) bands (ev): -14.2273 -14.2271 -13.9314 -13.9312 -13.7124 -13.7121 -13.3511 -13.3505 -13.2052 -13.2052 -13.1930 -13.1930 -13.1076 -13.1075 -12.9889 -12.9885 -4.5678 -4.5676 -4.3369 -4.3369 -2.1794 -2.1786 -1.9025 -1.9023 -1.3639 -1.3630 -1.2068 -1.2064 -1.1119 -1.1112 -0.5138 -0.5120 -0.4668 -0.4656 -0.2156 -0.2150 0.1051 0.1058 0.4744 0.4759 0.6242 0.6324 0.7367 0.7457 1.0219 1.0244 1.2515 1.2517 1.3314 1.3369 1.4298 1.4316 1.5283 1.5339 1.6652 1.6670 1.8792 1.8806 1.9995 2.0026 2.4012 2.4026 2.7415 2.7427 2.7903 2.7920 2.8284 2.8291 3.7652 3.7658 3.9714 3.9735 4.0321 4.0331 4.0602 4.0607 4.1844 4.1861 4.2414 4.2423 9.7569 9.7572 10.4997 10.5002 10.9385 10.9411 11.2946 11.2962 11.4067 11.4075 11.6969 11.6989 11.8254 11.8261 11.9591 11.9617 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 = 0.3333-0.2249 0.1882 ( 8220 PWs) bands (ev): -14.1788 -14.1785 -14.0487 -14.0485 -13.5840 -13.5837 -13.4241 -13.4236 -13.2022 -13.2021 -13.1961 -13.1961 -13.0698 -13.0698 -13.0133 -13.0131 -4.5146 -4.5145 -4.3997 -4.3997 -2.0665 -2.0658 -1.8997 -1.8994 -1.4421 -1.4414 -1.3128 -1.3119 -1.0837 -1.0831 -0.7650 -0.7638 -0.3128 -0.3126 -0.1399 -0.1389 0.2426 0.2430 0.3930 0.3931 0.7287 0.7337 0.9452 0.9515 1.0618 1.0622 1.1978 1.1995 1.2083 1.2091 1.3550 1.3572 1.4494 1.4520 1.5608 1.5634 1.8611 1.8629 2.0163 2.0188 2.5732 2.5745 2.6976 2.6992 2.7979 2.7994 2.8170 2.8180 3.7296 3.7310 3.8360 3.8393 4.1062 4.1068 4.1512 4.1523 4.1968 4.1975 4.2129 4.2142 9.9680 9.9683 10.3742 10.3744 11.0386 11.0403 11.3029 11.3054 11.5364 11.5365 11.5818 11.5820 11.7597 11.7615 11.9002 11.9025 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 = 0.3333-0.0452-0.0000 ( 8210 PWs) bands (ev): -14.2665 -14.2663 -13.9787 -13.9785 -13.6871 -13.6867 -13.3658 -13.3649 -13.2625 -13.2621 -13.1457 -13.1449 -13.0621 -13.0620 -12.9361 -12.9358 -4.5367 -4.5366 -4.3107 -4.3106 -2.2667 -2.2660 -2.0183 -2.0178 -1.3924 -1.3896 -1.0036 -1.0024 -0.8936 -0.8926 -0.4941 -0.4895 -0.3177 -0.3139 -0.1281 -0.1275 -0.0123 -0.0096 0.2574 0.2598 0.5068 0.5097 0.7369 0.7422 0.9924 0.9952 1.1594 1.1625 1.3045 1.3133 1.4478 1.4522 1.5865 1.5909 1.6709 1.6728 1.9370 1.9416 2.0964 2.0976 2.3717 2.3726 2.5817 2.5879 2.7076 2.7085 2.9451 2.9480 3.6585 3.6597 3.8300 3.8313 4.0275 4.0286 4.1247 4.1271 4.1875 4.1895 4.2501 4.2522 9.4219 9.4222 10.4634 10.4652 10.7365 10.7385 11.0393 11.0422 11.3393 11.3401 11.4913 11.4922 11.7575 11.7610 11.9673 11.9685 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 = 0.3333-0.0452 0.1882 ( 8235 PWs) bands (ev): -14.2171 -14.2169 -14.0869 -14.0867 -13.5689 -13.5685 -13.4210 -13.4203 -13.2455 -13.2451 -13.1985 -13.1978 -13.0104 -13.0101 -12.9564 -12.9561 -4.4860 -4.4859 -4.3737 -4.3736 -2.1719 -2.1712 -2.0341 -2.0336 -1.3759 -1.3741 -1.1389 -1.1376 -0.8928 -0.8913 -0.6533 -0.6506 -0.2317 -0.2286 -0.0919 -0.0900 0.0391 0.0400 0.1346 0.1371 0.7793 0.7815 0.8719 0.8747 1.0667 1.0715 1.1354 1.1374 1.2655 1.2679 1.4008 1.4042 1.4395 1.4420 1.5323 1.5348 1.9530 1.9566 2.0882 2.0912 2.4774 2.4797 2.5963 2.6010 2.7225 2.7236 2.8643 2.8664 3.6502 3.6509 3.7673 3.7697 4.0591 4.0622 4.1159 4.1196 4.2328 4.2334 4.2635 4.2651 9.6821 9.6830 10.2158 10.2174 10.8358 10.8370 11.1204 11.1219 11.2583 11.2602 11.4998 11.5007 11.7438 11.7450 12.0169 12.0179 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 =-0.5000-0.2019 0.0000 ( 8226 PWs) bands (ev): -14.1688 -14.1688 -13.9339 -13.9339 -13.5545 -13.5545 -13.5503 -13.5503 -13.4968 -13.4968 -13.0841 -13.0841 -13.0342 -13.0342 -12.9112 -12.9112 -4.5714 -4.5714 -4.4029 -4.4029 -2.0211 -2.0211 -1.9826 -1.9826 -0.9906 -0.9906 -0.8503 -0.8503 -0.6804 -0.6804 -0.4154 -0.4154 -0.3731 -0.3731 -0.2988 -0.2988 -0.0330 -0.0330 0.2958 0.2958 0.3942 0.3942 0.5686 0.5686 0.6977 0.6977 1.2695 1.2695 1.2883 1.2883 1.4648 1.4648 1.5084 1.5084 1.7871 1.7871 1.9803 1.9803 1.9851 1.9851 2.2977 2.2977 2.3050 2.3050 2.5135 2.5135 3.0648 3.0648 3.5254 3.5254 3.6781 3.6781 3.8920 3.8920 4.1749 4.1749 4.2396 4.2396 4.3495 4.3495 9.9972 9.9972 10.4821 10.4821 10.7178 10.7178 10.7300 10.7300 11.0584 11.0584 11.7663 11.7663 12.0499 12.0499 12.3615 12.3615 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 =-0.5000-0.2019 0.1882 ( 8228 PWs) bands (ev): -14.1239 -14.1238 -14.0120 -14.0119 -13.5679 -13.5678 -13.5606 -13.5606 -13.3747 -13.3743 -13.2003 -13.1997 -12.9701 -12.9696 -12.9255 -12.9252 -4.5292 -4.5290 -4.4449 -4.4447 -2.0068 -2.0066 -1.9860 -1.9856 -1.0165 -1.0147 -0.9626 -0.9596 -0.6392 -0.6385 -0.4955 -0.4944 -0.3120 -0.3112 -0.2434 -0.2397 0.0576 0.0596 0.2182 0.2196 0.4857 0.4879 0.5440 0.5490 0.8525 0.8540 1.1505 1.1533 1.3014 1.3017 1.4067 1.4122 1.5135 1.5151 1.6418 1.6440 1.9779 1.9795 2.0497 2.0522 2.2418 2.2450 2.3264 2.3277 2.6594 2.6615 2.9337 2.9343 3.5460 3.5480 3.6380 3.6412 3.9751 3.9761 4.1221 4.1222 4.2824 4.2827 4.3444 4.3446 10.0465 10.0475 10.2882 10.2889 10.7942 10.7954 10.8478 10.8494 11.3590 11.3608 11.7187 11.7199 12.0104 12.0156 12.2710 12.2722 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 =-0.5000-0.0221 0.0000 ( 8228 PWs) bands (ev): -14.1658 -14.1657 -13.9110 -13.9109 -13.6438 -13.6433 -13.5051 -13.5046 -13.4208 -13.4203 -13.1091 -13.1087 -13.0401 -13.0400 -12.9408 -12.9406 -4.5647 -4.5645 -4.4196 -4.4195 -2.0417 -2.0413 -1.8813 -1.8808 -1.1955 -1.1926 -0.9613 -0.9599 -0.8422 -0.8405 -0.4355 -0.4335 -0.3209 -0.3183 -0.0963 -0.0910 -0.0339 -0.0299 0.1904 0.1923 0.3720 0.3776 0.6558 0.6597 0.7853 0.7914 1.1843 1.1897 1.3219 1.3250 1.4574 1.4626 1.5470 1.5511 1.8453 1.8479 1.9208 1.9289 2.0690 2.0706 2.2732 2.2761 2.4443 2.4459 2.4919 2.4936 3.0418 3.0424 3.5668 3.5684 3.7812 3.7825 3.9188 3.9203 4.1717 4.1734 4.2267 4.2292 4.2945 4.2951 10.0783 10.0792 10.5657 10.5676 10.7565 10.7597 10.9131 10.9161 10.9901 10.9911 11.7739 11.7747 12.0640 12.0666 12.1917 12.1948 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 =-0.5000-0.0221 0.1882 ( 8235 PWs) bands (ev): -14.1200 -14.1198 -14.0022 -14.0020 -13.5887 -13.5881 -13.5332 -13.5327 -13.3449 -13.3444 -13.2028 -13.2022 -12.9920 -12.9914 -12.9535 -12.9531 -4.5274 -4.5272 -4.4546 -4.4544 -2.0008 -2.0004 -1.9069 -1.9066 -1.2420 -1.2398 -1.1518 -1.1505 -0.6411 -0.6392 -0.4496 -0.4466 -0.2490 -0.2448 -0.1771 -0.1752 0.0397 0.0408 0.1435 0.1462 0.5128 0.5174 0.6014 0.6055 0.8624 0.8656 1.1368 1.1393 1.3459 1.3490 1.4165 1.4233 1.5000 1.5062 1.6580 1.6588 1.9893 1.9953 2.0933 2.0971 2.2929 2.2966 2.4150 2.4174 2.6452 2.6469 2.9189 2.9200 3.6054 3.6070 3.7364 3.7387 3.9617 3.9636 4.0839 4.0870 4.2889 4.2903 4.3212 4.3222 10.1718 10.1733 10.4128 10.4145 10.8496 10.8511 10.9068 10.9087 11.2963 11.2975 11.6062 11.6077 12.0245 12.0253 12.1005 12.1024 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 =-0.5000 0.1576 0.0000 ( 8226 PWs) bands (ev): -14.1556 -14.1554 -13.8694 -13.8692 -13.7032 -13.7029 -13.4809 -13.4802 -13.2906 -13.2903 -13.1700 -13.1695 -13.0585 -13.0583 -13.0112 -13.0108 -4.5759 -4.5757 -4.4242 -4.4241 -1.9581 -1.9575 -1.7527 -1.7522 -1.4447 -1.4431 -1.2179 -1.2171 -1.1103 -1.1097 -0.5413 -0.5406 -0.3766 -0.3694 -0.1568 -0.1519 0.1395 0.1432 0.3318 0.3347 0.5771 0.5828 0.7944 0.7965 0.9345 0.9411 1.1646 1.1707 1.3218 1.3240 1.3987 1.4043 1.5570 1.5653 1.6428 1.6443 1.8911 1.8932 2.0853 2.0882 2.4138 2.4162 2.5370 2.5432 2.6791 2.6805 2.9704 2.9724 3.7568 3.7573 3.8890 3.8900 3.9631 3.9651 4.0990 4.1017 4.2343 4.2356 4.2553 4.2583 10.2206 10.2214 10.6738 10.6747 10.9159 10.9186 11.0500 11.0515 11.2786 11.2813 11.6472 11.6490 11.9218 11.9235 11.9951 11.9963 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 =-0.5000 0.1576 0.1882 ( 8216 PWs) bands (ev): -14.1091 -14.1090 -13.9847 -13.9846 -13.5992 -13.5988 -13.5074 -13.5068 -13.2667 -13.2663 -13.2066 -13.2061 -13.0441 -13.0437 -13.0218 -13.0214 -4.5362 -4.5361 -4.4601 -4.4600 -1.9269 -1.9265 -1.7979 -1.7977 -1.4636 -1.4626 -1.3361 -1.3351 -0.9506 -0.9498 -0.6089 -0.6066 -0.3646 -0.3638 -0.1934 -0.1919 0.3033 0.3053 0.3878 0.3895 0.6732 0.6783 0.7381 0.7415 0.8349 0.8379 1.0707 1.0731 1.3862 1.3885 1.3982 1.4006 1.5319 1.5365 1.5805 1.5832 1.8725 1.8759 2.0499 2.0538 2.5321 2.5356 2.5746 2.5797 2.7165 2.7188 2.8931 2.8952 3.7418 3.7428 3.8444 3.8455 3.9789 3.9806 4.0833 4.0850 4.2602 4.2632 4.2713 4.2741 10.3586 10.3595 10.6030 10.6040 10.9888 10.9907 11.0833 11.0851 11.3490 11.3500 11.5467 11.5481 11.8109 11.8133 12.0438 12.0453 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 =-0.5000-0.7411 0.0000 ( 8230 PWs) bands (ev): -14.1485 -14.1485 -13.8514 -13.8514 -13.7234 -13.7234 -13.4583 -13.4583 -13.2103 -13.2103 -13.1970 -13.1970 -13.1100 -13.1100 -13.0405 -13.0405 -4.5967 -4.5967 -4.4082 -4.4082 -1.8198 -1.8198 -1.7809 -1.7809 -1.5413 -1.5413 -1.2665 -1.2665 -1.2616 -1.2616 -0.6439 -0.6439 -0.4855 -0.4855 -0.2421 -0.2421 0.2056 0.2056 0.7483 0.7483 0.8384 0.8384 0.8931 0.8931 0.9414 0.9414 0.9665 0.9665 1.3112 1.3112 1.3315 1.3315 1.3768 1.3768 1.6836 1.6836 1.8151 1.8151 2.0381 2.0381 2.4579 2.4579 2.7701 2.7701 2.8014 2.8014 2.8241 2.8241 3.8633 3.8633 3.8752 3.8752 4.0804 4.0804 4.0891 4.0891 4.1419 4.1419 4.2799 4.2799 10.3093 10.3093 10.8728 10.8728 10.9721 10.9721 11.0226 11.0226 11.2403 11.2403 11.5599 11.5599 11.7854 11.7854 12.3274 12.3274 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 =-0.5000-0.7411 0.1882 ( 8226 PWs) bands (ev): -14.1022 -14.1022 -13.9770 -13.9770 -13.6029 -13.6029 -13.4937 -13.4937 -13.2070 -13.2070 -13.2004 -13.2004 -13.0955 -13.0955 -13.0608 -13.0608 -4.5485 -4.5485 -4.4541 -4.4541 -1.8303 -1.8303 -1.7974 -1.7974 -1.5278 -1.5278 -1.3671 -1.3671 -1.1336 -1.1336 -0.7827 -0.7827 -0.4245 -0.4245 -0.1993 -0.1993 0.4707 0.4707 0.6967 0.6967 0.7173 0.7173 0.8131 0.8131 0.8656 0.8656 0.9316 0.9316 1.3947 1.3947 1.4001 1.4001 1.4531 1.4531 1.5775 1.5775 1.7791 1.7791 1.9671 1.9671 2.6368 2.6368 2.7695 2.7695 2.7803 2.7803 2.8064 2.8064 3.8230 3.8230 3.8365 3.8365 4.1227 4.1227 4.1318 4.1318 4.1413 4.1413 4.2315 4.2315 10.4400 10.4400 10.7288 10.7288 11.0698 11.0698 11.0930 11.0930 11.4425 11.4425 11.5300 11.5300 11.6996 11.6996 11.9602 11.9602 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 the Fermi energy is 5.6849 ev ! total energy = -326.27802624 Ry Harris-Foulkes estimate = -326.27802625 Ry estimated scf accuracy < 8.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -133.91807268 Ry hartree contribution = 112.92292002 Ry xc contribution = -91.51076190 Ry ewald contribution = -213.77211168 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 27 iterations Writing output data file Al4CO4.save init_run : 21.51s CPU 11.47s WALL ( 1 calls) electrons : 1081.23s CPU 666.72s WALL ( 1 calls) Called by init_run: wfcinit : 20.22s CPU 10.71s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 873.07s CPU 558.46s WALL ( 27 calls) sum_band : 194.71s CPU 101.03s WALL ( 27 calls) v_of_rho : 0.48s CPU 0.25s WALL ( 28 calls) v_h : 0.04s CPU 0.02s WALL ( 28 calls) v_xc : 0.44s CPU 0.23s WALL ( 28 calls) newd : 12.16s CPU 6.49s WALL ( 28 calls) mix_rho : 0.51s CPU 0.26s WALL ( 27 calls) Called by c_bands: init_us_2 : 1.89s CPU 1.07s WALL ( 2200 calls) cegterg : 846.31s CPU 544.68s WALL ( 1080 calls) Called by sum_band: sum_band:bec : 36.92s CPU 18.78s WALL ( 1080 calls) addusdens : 2.42s CPU 1.54s WALL ( 27 calls) Called by *egterg: h_psi : 623.67s CPU 368.70s WALL ( 3721 calls) s_psi : 39.25s CPU 24.38s WALL ( 3721 calls) g_psi : 0.41s CPU 0.24s WALL ( 2601 calls) cdiaghg : 142.95s CPU 119.33s WALL ( 3681 calls) cegterg:over : 18.85s CPU 16.14s WALL ( 2601 calls) cegterg:upda : 13.87s CPU 9.10s WALL ( 2601 calls) cegterg:last : 3.71s CPU 3.58s WALL ( 1080 calls) cdiaghg:chol : 5.24s CPU 4.26s WALL ( 3681 calls) cdiaghg:inve : 3.20s CPU 2.82s WALL ( 3681 calls) cdiaghg:para : 9.14s CPU 7.56s WALL ( 7362 calls) Called by h_psi: h_psi:vloc : 529.45s CPU 311.03s WALL ( 3721 calls) h_psi:vnl : 93.63s CPU 57.33s WALL ( 3721 calls) add_vuspsi : 51.88s CPU 31.34s WALL ( 3721 calls) General routines calbec : 63.35s CPU 37.08s WALL ( 4801 calls) fft : 2.52s CPU 1.37s WALL ( 852 calls) ffts : 0.39s CPU 0.20s WALL ( 220 calls) fftw : 635.73s CPU 365.46s WALL ( 1257456 calls) interpolate : 0.88s CPU 0.47s WALL ( 220 calls) Parallel routines fft_scatter : 479.09s CPU 281.44s WALL ( 1258528 calls) PWSCF : 18m36.01s CPU 11m35.94s WALL This run was terminated on: 0: 4:38 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=