Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:22:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 16 4 2449 1078 164 Max 28 17 5 2461 1100 185 Sum 979 583 163 88377 39217 6265 bravais-lattice index = 14 lattice parameter (alat) = 6.6475 a.u. unit-cell volume = 899.8133 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.647489 celldm(2)= 1.000000 celldm(3)= 3.537112 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 3.537112 ) 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 0.282716 ) 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 O 6.00 15.99940 O( 1.00) Ag 11.00 107.86820 Ag( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0942388), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0942388), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0942388), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0942388), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0942388), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0942388), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0942388), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0942388), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0942388), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0942388), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0942388), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0942388), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0942388), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0942388), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0942388), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 88377 G-vectors FFT dimensions: ( 40, 40, 135) Smooth grid: 39217 G-vectors FFT dimensions: ( 30, 30, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 282, 82) NL pseudopotentials 0.41 Mb ( 141, 192) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2451) G-vector shells 0.01 Mb ( 1216) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.41 Mb ( 282, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 67.99106, renormalised to 68.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.6 secs per-process dynamical memory: 49.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 8.5 secs total energy = -464.65566565 Ry Harris-Foulkes estimate = -466.57944516 Ry estimated scf accuracy < 2.47530528 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.2 total cpu time spent up to now is 14.8 secs total energy = -464.54873047 Ry Harris-Foulkes estimate = -467.44284830 Ry estimated scf accuracy < 7.28902712 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.2 total cpu time spent up to now is 20.9 secs total energy = -465.99551720 Ry Harris-Foulkes estimate = -466.03167818 Ry estimated scf accuracy < 0.12254940 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.3 total cpu time spent up to now is 25.3 secs total energy = -466.00008058 Ry Harris-Foulkes estimate = -466.01262709 Ry estimated scf accuracy < 0.02894140 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 5.2 total cpu time spent up to now is 31.6 secs total energy = -466.00624337 Ry Harris-Foulkes estimate = -466.00964024 Ry estimated scf accuracy < 0.00739056 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-05, avg # of iterations = 3.2 total cpu time spent up to now is 36.4 secs total energy = -466.00747953 Ry Harris-Foulkes estimate = -466.00757913 Ry estimated scf accuracy < 0.00029992 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 7.2 total cpu time spent up to now is 43.8 secs total energy = -466.00753342 Ry Harris-Foulkes estimate = -466.00755191 Ry estimated scf accuracy < 0.00005907 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 2.1 total cpu time spent up to now is 47.7 secs total energy = -466.00753351 Ry Harris-Foulkes estimate = -466.00754299 Ry estimated scf accuracy < 0.00002218 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-08, avg # of iterations = 3.4 total cpu time spent up to now is 52.7 secs total energy = -466.00753882 Ry Harris-Foulkes estimate = -466.00753921 Ry estimated scf accuracy < 0.00000101 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.7 total cpu time spent up to now is 58.3 secs total energy = -466.00753906 Ry Harris-Foulkes estimate = -466.00753916 Ry estimated scf accuracy < 0.00000021 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 4.1 total cpu time spent up to now is 63.5 secs total energy = -466.00753911 Ry Harris-Foulkes estimate = -466.00753911 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-11, avg # of iterations = 4.4 total cpu time spent up to now is 70.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4917 PWs) bands (ev): -32.7388 -32.7388 -32.7387 -32.7387 -13.8303 -13.8303 -13.8238 -13.8238 -12.5489 -12.5489 -12.5403 -12.5403 -12.0488 -12.0488 -12.0488 -12.0488 -9.4583 -9.4583 -9.3082 -9.3082 -8.2591 -8.2591 -8.0887 -8.0887 2.3442 2.3442 3.3837 3.3837 3.8501 3.8501 3.8585 3.8585 3.9169 3.9169 4.4405 4.4405 4.4513 4.4513 4.5453 4.5453 4.6056 4.6056 4.6120 4.6120 4.8053 4.8053 4.8394 4.8394 4.9843 4.9843 5.2649 5.2649 5.2678 5.2678 5.4948 5.4948 5.8592 5.8592 6.0447 6.0447 6.4176 6.4176 6.4723 6.4723 7.1768 7.1768 7.2905 7.2905 9.9660 9.9660 11.2931 11.2931 11.9812 11.9812 13.1642 13.1642 13.1698 13.1698 13.1792 13.1792 13.1799 13.1799 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 0.0000 0.0000 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 0.0942 ( 4923 PWs) bands (ev): -32.7387 -32.7387 -32.7387 -32.7387 -13.8286 -13.8286 -13.8254 -13.8254 -12.5468 -12.5468 -12.5425 -12.5425 -12.0488 -12.0488 -12.0488 -12.0488 -9.4242 -9.4242 -9.3496 -9.3496 -8.2126 -8.2126 -8.1279 -8.1279 2.4987 2.4987 2.9276 2.9276 3.9239 3.9239 3.9906 3.9906 4.1299 4.1299 4.2021 4.2021 4.3765 4.3765 4.6016 4.6016 4.7625 4.7625 4.7977 4.7977 4.8001 4.8001 5.0299 5.0299 5.1841 5.1841 5.2232 5.2232 5.2656 5.2656 5.2667 5.2667 5.5136 5.5136 5.6610 5.6610 6.7143 6.7143 6.8102 6.8102 7.0490 7.0490 7.1592 7.1592 10.2403 10.2403 10.8428 10.8428 12.4371 12.4371 13.1545 13.1545 13.1685 13.1685 13.1747 13.1747 13.1764 13.1764 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 0.0000 0.0000 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 0.1443-0.0000 ( 4919 PWs) bands (ev): -32.7275 -32.7275 -32.7275 -32.7275 -13.8435 -13.8435 -13.8390 -13.8390 -12.6179 -12.6179 -12.6115 -12.6115 -12.1853 -12.1853 -12.1836 -12.1836 -9.1973 -9.1973 -9.0485 -9.0485 -8.3729 -8.3729 -8.2067 -8.2067 2.4513 2.4513 3.2273 3.2273 3.8100 3.8100 3.9490 3.9490 4.0030 4.0030 4.3797 4.3797 4.5225 4.5225 4.5593 4.5593 4.6226 4.6226 4.7559 4.7559 4.8450 4.8450 4.9422 4.9422 5.2521 5.2521 5.2922 5.2922 5.3638 5.3638 5.4755 5.4755 5.9702 5.9702 6.1175 6.1175 6.1973 6.1973 6.3534 6.3534 7.0036 7.0036 7.1829 7.1829 10.2153 10.2153 11.1138 11.1138 12.3512 12.3512 12.9837 12.9837 13.0270 13.0270 13.3978 13.3978 13.4178 13.4178 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 0.0000 0.0000 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 0.1443 0.0942 ( 4912 PWs) bands (ev): -32.7275 -32.7275 -32.7275 -32.7275 -13.8424 -13.8424 -13.8401 -13.8401 -12.6163 -12.6163 -12.6131 -12.6131 -12.1849 -12.1849 -12.1840 -12.1840 -9.1650 -9.1650 -9.0916 -9.0916 -8.3255 -8.3255 -8.2434 -8.2434 2.5823 2.5823 2.9309 2.9309 3.8846 3.8846 4.0208 4.0208 4.0674 4.0674 4.2267 4.2267 4.4805 4.4805 4.7009 4.7009 4.7463 4.7463 4.8184 4.8184 4.8582 4.8582 5.1175 5.1175 5.1386 5.1386 5.2859 5.2859 5.2926 5.2926 5.4915 5.4915 5.6055 5.6055 5.8506 5.8506 6.5149 6.5149 6.7115 6.7115 6.8679 6.8679 7.0547 7.0547 10.4226 10.4226 10.8552 10.8552 12.6505 12.6505 12.9689 12.9689 13.0327 13.0327 13.3714 13.3714 13.4041 13.4075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 4889 PWs) bands (ev): -32.7003 -32.7003 -32.7003 -32.7003 -13.9356 -13.9356 -13.9337 -13.9337 -12.7925 -12.7925 -12.7898 -12.7898 -12.3118 -12.3118 -12.3106 -12.3106 -8.8831 -8.8831 -8.7345 -8.7345 -8.4592 -8.4592 -8.3038 -8.3038 2.6738 2.6738 3.0794 3.0794 3.7347 3.7347 3.9937 3.9937 4.0542 4.0542 4.4332 4.4332 4.4860 4.4860 4.7212 4.7212 4.7883 4.7883 4.8179 4.8179 4.9026 4.9026 5.0305 5.0305 5.2928 5.2928 5.4056 5.4056 5.4218 5.4218 5.8626 5.8626 6.1475 6.1475 6.1728 6.1728 6.3137 6.3137 6.5926 6.5926 6.6945 6.6945 7.0331 7.0331 10.6534 10.6534 10.7863 10.7863 12.5039 12.5039 12.8115 12.8115 13.2253 13.2253 13.6577 13.6577 13.9584 13.9584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0942 ( 4873 PWs) bands (ev): -32.7003 -32.7003 -32.7003 -32.7003 -13.9351 -13.9351 -13.9342 -13.9342 -12.7918 -12.7918 -12.7905 -12.7905 -12.3115 -12.3115 -12.3109 -12.3109 -8.8544 -8.8544 -8.7835 -8.7835 -8.4085 -8.4085 -8.3343 -8.3343 2.7486 2.7486 2.9389 2.9389 3.8593 3.8593 4.0641 4.0641 4.1289 4.1289 4.3000 4.3000 4.3200 4.3200 4.6563 4.6563 4.7468 4.7468 4.7730 4.7730 5.1002 5.1002 5.1641 5.1641 5.2943 5.2943 5.4161 5.4161 5.4394 5.4394 5.6615 5.6615 6.0756 6.0756 6.3069 6.3069 6.5196 6.5196 6.5718 6.5718 6.6317 6.6317 6.9193 6.9193 10.6998 10.6998 10.7660 10.7660 12.5890 12.5890 12.7425 12.7425 13.3282 13.3282 13.5542 13.5542 13.9691 13.9691 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 0.0000 0.0000 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 0.4330-0.0000 ( 4900 PWs) bands (ev): -32.6729 -32.6729 -32.6729 -32.6729 -14.1111 -14.1111 -14.1060 -14.1060 -12.8944 -12.8944 -12.8897 -12.8897 -12.3172 -12.3172 -12.3158 -12.3158 -9.1230 -9.1230 -8.9683 -8.9683 -8.1127 -8.1127 -7.9436 -7.9436 2.7622 2.7622 3.1722 3.1722 3.4356 3.4356 3.9258 3.9258 4.1011 4.1011 4.4396 4.4396 4.5301 4.5301 4.6282 4.6282 4.7298 4.7298 4.7663 4.7663 5.0197 5.0197 5.2651 5.2651 5.3124 5.3124 5.5682 5.5682 5.5843 5.5843 6.0584 6.0584 6.2485 6.2485 6.4233 6.4233 6.6824 6.6824 6.9032 6.9032 6.9617 6.9617 7.1728 7.1728 10.6436 10.6436 10.9872 10.9872 12.3803 12.3803 12.7115 12.7115 13.3302 13.3302 13.4470 13.4470 14.5317 14.5318 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 0.0000 0.0000 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 0.4330 0.0942 ( 4900 PWs) bands (ev): -32.6729 -32.6729 -32.6729 -32.6729 -14.1098 -14.1098 -14.1073 -14.1073 -12.8933 -12.8933 -12.8909 -12.8909 -12.3169 -12.3169 -12.3162 -12.3162 -9.0886 -9.0886 -9.0120 -9.0120 -8.0654 -8.0654 -7.9816 -7.9816 2.8245 2.8245 2.9973 2.9973 3.6617 3.6617 3.8996 3.8996 4.1652 4.1652 4.3232 4.3232 4.4182 4.4182 4.5227 4.5227 4.6830 4.6830 4.6915 4.6915 5.2592 5.2592 5.4414 5.4414 5.4873 5.4873 5.5617 5.5617 5.5937 5.5937 5.7168 5.7168 6.3294 6.3294 6.4430 6.4430 6.6098 6.6098 6.8541 6.8541 7.0475 7.0475 7.1477 7.1477 10.7346 10.7346 10.9054 10.9054 12.4703 12.4703 12.6366 12.6366 13.3540 13.3540 13.4338 13.4338 14.5669 14.5670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4896 PWs) bands (ev): -32.6614 -32.6614 -32.6614 -32.6614 -14.1996 -14.1996 -14.1934 -14.1934 -12.9165 -12.9165 -12.9110 -12.9110 -12.2973 -12.2973 -12.2970 -12.2970 -9.2588 -9.2588 -9.1039 -9.1039 -7.9540 -7.9540 -7.7797 -7.7797 2.7574 2.7574 3.2506 3.2506 3.2673 3.2673 3.9978 3.9978 4.0971 4.0971 4.3192 4.3192 4.4296 4.4296 4.5926 4.5926 4.6966 4.6966 4.7642 4.7642 5.0754 5.0754 5.3946 5.3946 5.5300 5.5300 5.6463 5.6463 5.6612 5.6612 6.0477 6.0477 6.2306 6.2306 6.3996 6.3996 6.8765 6.8765 6.9852 6.9852 7.2484 7.2484 7.4945 7.4945 10.7035 10.7035 11.1972 11.1972 12.3206 12.3206 12.6503 12.6503 13.2210 13.2210 13.3002 13.3002 13.4849 13.4849 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 0.0000 0.0000 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 0.0942 ( 4908 PWs) bands (ev): -32.6614 -32.6614 -32.6614 -32.6614 -14.1981 -14.1981 -14.1950 -14.1950 -12.9151 -12.9151 -12.9124 -12.9124 -12.2973 -12.2973 -12.2971 -12.2971 -9.2235 -9.2235 -9.1465 -9.1465 -7.9066 -7.9066 -7.8199 -7.8199 2.8289 2.8289 3.0152 3.0152 3.5260 3.5260 3.8063 3.8063 4.1674 4.1674 4.3230 4.3230 4.4494 4.4494 4.5776 4.5776 4.6524 4.6524 4.7076 4.7076 5.3013 5.3013 5.4613 5.4613 5.5376 5.5376 5.6394 5.6394 5.6617 5.6617 5.7320 5.7320 6.3740 6.3740 6.5906 6.5906 6.6904 6.6904 6.8641 6.8641 7.3778 7.3778 7.4732 7.4732 10.8024 10.8024 11.0394 11.0394 12.4472 12.4472 12.5992 12.5992 13.2346 13.2346 13.2678 13.2678 13.7407 13.7408 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 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 4903 PWs) bands (ev): -32.7083 -32.7083 -32.7083 -32.7083 -13.8948 -13.8948 -13.8933 -13.8933 -12.7387 -12.7387 -12.7364 -12.7364 -12.3116 -12.3116 -12.3114 -12.3114 -8.8409 -8.8409 -8.7040 -8.7040 -8.5355 -8.5355 -8.3891 -8.3891 2.6291 2.6291 3.0880 3.0880 3.7872 3.7872 3.9815 3.9815 4.1132 4.1132 4.3616 4.3616 4.4752 4.4752 4.6834 4.6834 4.7358 4.7358 4.7963 4.7963 4.8942 4.8942 5.0722 5.0722 5.3344 5.3344 5.3515 5.3515 5.4176 5.4176 5.8292 5.8292 5.9531 5.9531 6.1030 6.1030 6.2373 6.2373 6.5018 6.5018 6.7777 6.7777 7.0331 7.0331 10.5639 10.5639 10.8643 10.8643 12.7854 12.7854 12.8379 12.8379 12.9568 12.9568 13.4409 13.4409 13.8165 13.8166 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 0.0000 0.0000 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 = 0.1250 0.2165 0.0942 ( 4897 PWs) bands (ev): -32.7083 -32.7083 -32.7083 -32.7083 -13.8945 -13.8945 -13.8935 -13.8935 -12.7384 -12.7384 -12.7367 -12.7367 -12.3115 -12.3115 -12.3114 -12.3114 -8.8168 -8.8168 -8.7521 -8.7521 -8.4849 -8.4849 -8.4157 -8.4157 2.7164 2.7164 2.9345 2.9345 3.8665 3.8665 4.0162 4.0162 4.1722 4.1722 4.2747 4.2747 4.3569 4.3569 4.7290 4.7290 4.7788 4.7788 4.8736 4.8736 4.9427 4.9427 5.0924 5.0924 5.1833 5.1833 5.3650 5.3650 5.4364 5.4364 5.6227 5.6227 6.0763 6.0763 6.0968 6.0968 6.4401 6.4401 6.5819 6.5819 6.6639 6.6639 6.9177 6.9177 10.6493 10.6493 10.7988 10.7988 12.8584 12.8584 12.8920 12.8920 13.0020 13.0020 13.3227 13.3227 13.8232 13.8233 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 0.0000 0.0000 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 = 0.1250 0.3608-0.0000 ( 4874 PWs) bands (ev): -32.6809 -32.6809 -32.6809 -32.6809 -14.0275 -14.0275 -14.0243 -14.0243 -12.8668 -12.8668 -12.8622 -12.8622 -12.3911 -12.3911 -12.3886 -12.3886 -8.8647 -8.8647 -8.7108 -8.7108 -8.3584 -8.3584 -8.1988 -8.1988 2.8313 2.8313 3.0615 3.0615 3.6863 3.6863 3.8538 3.8538 4.1199 4.1199 4.3925 4.3925 4.6491 4.6491 4.6843 4.6843 4.7544 4.7544 4.8034 4.8034 4.9755 4.9755 5.2129 5.2129 5.2425 5.2425 5.4256 5.4256 5.5150 5.5150 5.9225 5.9225 6.2014 6.2014 6.3934 6.3934 6.5279 6.5279 6.8436 6.8436 6.8742 6.8742 6.9531 6.9531 10.6992 10.6992 10.9489 10.9489 12.6658 12.6658 12.8861 12.8861 13.1997 13.1997 13.2312 13.2312 14.2401 14.2402 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 0.0000 0.0000 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 = 0.1250 0.3608 0.0942 ( 4886 PWs) bands (ev): -32.6809 -32.6809 -32.6809 -32.6809 -14.0270 -14.0270 -14.0249 -14.0249 -12.8664 -12.8664 -12.8627 -12.8627 -12.3905 -12.3905 -12.3892 -12.3892 -8.8348 -8.8348 -8.7585 -8.7585 -8.3092 -8.3092 -8.2302 -8.2302 2.8696 2.8696 2.9774 2.9774 3.8259 3.8259 3.9080 3.9080 4.1816 4.1816 4.2970 4.2970 4.4496 4.4496 4.4826 4.4826 4.7483 4.7483 4.7874 4.7874 5.1544 5.1544 5.2845 5.2845 5.3386 5.3386 5.5300 5.5300 5.6044 5.6044 5.7139 5.7139 6.2607 6.2607 6.3217 6.3217 6.5654 6.5654 6.7757 6.7757 6.8942 6.8942 6.9392 6.9392 10.7705 10.7705 10.8949 10.8949 12.7271 12.7271 12.8376 12.8376 13.2321 13.2321 13.2517 13.2517 14.2576 14.2576 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 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 4899 PWs) bands (ev): -32.6615 -32.6615 -32.6614 -32.6614 -14.1525 -14.1525 -14.1472 -14.1472 -12.9292 -12.9292 -12.9229 -12.9229 -12.3977 -12.3977 -12.3958 -12.3958 -9.0609 -9.0609 -8.9057 -8.9057 -8.0900 -8.0900 -7.9199 -7.9199 2.8556 2.8556 3.2098 3.2098 3.4131 3.4131 3.9076 3.9076 4.1683 4.1683 4.3468 4.3468 4.4280 4.4280 4.6619 4.6619 4.7066 4.7066 4.8563 4.8563 4.9953 4.9953 5.3121 5.3121 5.4552 5.4552 5.5760 5.5760 5.7317 5.7317 5.8871 5.8871 6.2476 6.2476 6.3991 6.3991 6.7859 6.7859 6.9860 6.9860 7.1969 7.1969 7.4179 7.4179 10.9314 10.9314 11.2359 11.2359 12.5279 12.5279 12.8225 12.8225 13.1092 13.1092 13.3989 13.3989 13.7095 13.7095 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 0.0000 0.0000 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 = 0.1250 0.5052 0.0942 ( 4898 PWs) bands (ev): -32.6615 -32.6615 -32.6614 -32.6614 -14.1514 -14.1514 -14.1483 -14.1483 -12.9285 -12.9285 -12.9236 -12.9236 -12.3972 -12.3972 -12.3962 -12.3962 -9.0271 -9.0271 -8.9493 -8.9493 -8.0426 -8.0426 -7.9576 -7.9576 2.9118 2.9118 3.0632 3.0632 3.5980 3.5980 3.8358 3.8358 4.1534 4.1534 4.2604 4.2604 4.4810 4.4810 4.6178 4.6178 4.6946 4.6946 4.7682 4.7682 5.2215 5.2215 5.3891 5.3891 5.4720 5.4720 5.5874 5.5874 5.6497 5.6497 5.7528 5.7528 6.3489 6.3489 6.4958 6.4958 6.6928 6.6928 6.8140 6.8140 7.3261 7.3261 7.4068 7.4068 10.9965 10.9965 11.1454 11.1454 12.6251 12.6251 12.7660 12.7660 13.1553 13.1553 13.2931 13.2931 13.9593 13.9593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 4897 PWs) bands (ev): -32.6615 -32.6615 -32.6615 -32.6615 -14.1003 -14.1003 -14.0962 -14.0962 -12.9482 -12.9482 -12.9403 -12.9403 -12.4925 -12.4925 -12.4893 -12.4893 -8.7821 -8.7821 -8.6252 -8.6252 -8.3107 -8.3107 -8.1478 -8.1478 3.0392 3.0392 3.0673 3.0673 3.6301 3.6301 3.9006 3.9006 4.0828 4.0828 4.2794 4.2794 4.5176 4.5176 4.7519 4.7519 4.7867 4.7867 5.0257 5.0257 5.0563 5.0563 5.1460 5.1460 5.2758 5.2758 5.4237 5.4237 5.5562 5.5562 5.9504 5.9504 6.2537 6.2537 6.4617 6.4617 6.6118 6.6118 7.0002 7.0002 7.1590 7.1590 7.3686 7.3686 11.1849 11.1849 11.2549 11.2549 12.7499 12.7499 12.8844 12.8844 13.1584 13.1584 13.1632 13.1632 14.1165 14.1165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0942 ( 4901 PWs) bands (ev): -32.6615 -32.6615 -32.6615 -32.6615 -14.0999 -14.0999 -14.0966 -14.0966 -12.9481 -12.9481 -12.9404 -12.9404 -12.4920 -12.4920 -12.4898 -12.4898 -8.7545 -8.7545 -8.6718 -8.6718 -8.2623 -8.2623 -8.1772 -8.1772 3.0318 3.0318 3.0548 3.0548 3.7267 3.7267 3.8790 3.8790 4.1111 4.1111 4.2113 4.2113 4.4868 4.4868 4.6651 4.6651 4.7767 4.7767 4.8548 4.8548 5.1947 5.1947 5.2795 5.2795 5.3234 5.3234 5.5282 5.5282 5.5545 5.5545 5.8347 5.8347 6.2703 6.2703 6.4828 6.4828 6.5959 6.5959 6.8330 6.8330 7.2853 7.2853 7.3613 7.3613 11.1965 11.1965 11.2307 11.2307 12.8117 12.8117 12.8924 12.8924 13.1549 13.1549 13.1619 13.1619 14.1907 14.1907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 4910 PWs) bands (ev): -32.6534 -32.6534 -32.6534 -32.6534 -14.1223 -14.1223 -14.1180 -14.1180 -13.0030 -13.0030 -12.9938 -12.9938 -12.5210 -12.5210 -12.5182 -12.5182 -8.7399 -8.7399 -8.5815 -8.5815 -8.2997 -8.2997 -8.1348 -8.1348 3.0425 3.0425 3.1749 3.1749 3.6510 3.6510 3.8594 3.8594 4.0591 4.0591 4.2703 4.2703 4.5516 4.5516 4.7051 4.7051 4.7715 4.7715 4.9907 4.9907 5.0558 5.0558 5.2459 5.2459 5.2874 5.2874 5.4518 5.4518 5.5484 5.5484 6.1217 6.1217 6.2643 6.2643 6.3636 6.3636 6.5366 6.5366 7.1238 7.1238 7.4067 7.4067 7.4779 7.4779 11.3602 11.3602 12.1837 12.1837 12.8040 12.8040 12.8983 12.8983 13.0182 13.0182 13.3346 13.3346 13.4169 13.4169 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0942 ( 4907 PWs) bands (ev): -32.6534 -32.6534 -32.6534 -32.6534 -14.1221 -14.1221 -14.1183 -14.1183 -13.0030 -13.0030 -12.9938 -12.9938 -12.5208 -12.5208 -12.5184 -12.5184 -8.7141 -8.7141 -8.6275 -8.6275 -8.2516 -8.2516 -8.1626 -8.1626 3.0681 3.0681 3.1354 3.1354 3.7342 3.7342 3.8523 3.8523 4.0492 4.0492 4.1191 4.1191 4.6089 4.6089 4.7018 4.7018 4.7755 4.7755 4.9326 4.9326 5.2120 5.2120 5.2539 5.2539 5.3481 5.3481 5.4840 5.4840 5.5517 5.5517 5.7854 5.7854 6.3063 6.3063 6.4468 6.4468 6.6725 6.6725 6.9966 6.9966 7.4463 7.4463 7.4776 7.4776 11.4935 11.4935 11.8589 11.8589 12.8087 12.8087 12.9850 12.9850 13.1435 13.1435 13.1982 13.1982 13.7016 13.7016 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 0.0000 0.0000 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 0.1443-0.0942 ( 4912 PWs) bands (ev): -32.7275 -32.7275 -32.7275 -32.7275 -13.8424 -13.8424 -13.8401 -13.8401 -12.6163 -12.6163 -12.6131 -12.6131 -12.1849 -12.1849 -12.1840 -12.1840 -9.1650 -9.1650 -9.0916 -9.0916 -8.3255 -8.3255 -8.2434 -8.2434 2.5823 2.5823 2.9309 2.9309 3.8846 3.8846 4.0208 4.0208 4.0674 4.0674 4.2267 4.2267 4.4805 4.4805 4.7008 4.7008 4.7463 4.7463 4.8184 4.8184 4.8582 4.8582 5.1175 5.1175 5.1386 5.1386 5.2859 5.2859 5.2926 5.2926 5.4915 5.4915 5.6055 5.6055 5.8506 5.8506 6.5149 6.5149 6.7115 6.7115 6.8679 6.8679 7.0547 7.0547 10.4226 10.4226 10.8552 10.8552 12.6505 12.6505 12.9688 12.9688 13.0328 13.0328 13.3715 13.3715 13.4063 13.4063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0942 ( 4873 PWs) bands (ev): -32.7003 -32.7003 -32.7003 -32.7003 -13.9351 -13.9351 -13.9342 -13.9342 -12.7918 -12.7918 -12.7905 -12.7905 -12.3115 -12.3115 -12.3109 -12.3109 -8.8544 -8.8544 -8.7835 -8.7835 -8.4085 -8.4085 -8.3343 -8.3343 2.7486 2.7486 2.9389 2.9389 3.8593 3.8593 4.0641 4.0641 4.1289 4.1289 4.3000 4.3000 4.3200 4.3200 4.6563 4.6563 4.7468 4.7468 4.7730 4.7730 5.1002 5.1002 5.1641 5.1641 5.2943 5.2943 5.4161 5.4161 5.4394 5.4394 5.6615 5.6615 6.0756 6.0756 6.3069 6.3069 6.5197 6.5197 6.5718 6.5718 6.6317 6.6317 6.9193 6.9193 10.6998 10.6998 10.7660 10.7660 12.5890 12.5890 12.7425 12.7425 13.3282 13.3282 13.5542 13.5542 13.9691 13.9691 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 0.0000 0.0000 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 0.4330-0.0942 ( 4900 PWs) bands (ev): -32.6729 -32.6729 -32.6729 -32.6729 -14.1098 -14.1098 -14.1073 -14.1073 -12.8933 -12.8933 -12.8909 -12.8909 -12.3169 -12.3169 -12.3162 -12.3162 -9.0886 -9.0886 -9.0120 -9.0120 -8.0654 -8.0654 -7.9816 -7.9816 2.8245 2.8245 2.9973 2.9973 3.6617 3.6617 3.8996 3.8996 4.1652 4.1652 4.3232 4.3232 4.4182 4.4182 4.5227 4.5227 4.6830 4.6830 4.6915 4.6915 5.2592 5.2592 5.4414 5.4414 5.4873 5.4873 5.5617 5.5617 5.5937 5.5937 5.7168 5.7168 6.3294 6.3294 6.4430 6.4430 6.6098 6.6098 6.8541 6.8541 7.0475 7.0475 7.1477 7.1477 10.7346 10.7346 10.9054 10.9054 12.4703 12.4703 12.6366 12.6366 13.3540 13.3540 13.4338 13.4338 14.5665 14.5685 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 0.0000 0.0000 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 =-0.1250 0.3608-0.0942 ( 4886 PWs) bands (ev): -32.6809 -32.6809 -32.6809 -32.6809 -14.0270 -14.0270 -14.0249 -14.0249 -12.8664 -12.8664 -12.8627 -12.8627 -12.3905 -12.3905 -12.3892 -12.3892 -8.8348 -8.8348 -8.7585 -8.7585 -8.3092 -8.3092 -8.2302 -8.2302 2.8696 2.8696 2.9774 2.9774 3.8259 3.8259 3.9080 3.9080 4.1816 4.1816 4.2970 4.2970 4.4496 4.4496 4.4826 4.4826 4.7483 4.7483 4.7874 4.7874 5.1544 5.1544 5.2845 5.2845 5.3386 5.3386 5.5300 5.5300 5.6044 5.6044 5.7139 5.7139 6.2607 6.2607 6.3217 6.3217 6.5654 6.5654 6.7757 6.7757 6.8942 6.8942 6.9392 6.9392 10.7705 10.7705 10.8949 10.8949 12.7271 12.7271 12.8376 12.8376 13.2321 13.2321 13.2517 13.2518 14.2577 14.2578 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 0.0000 0.0000 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 =-0.1250 0.5052-0.0942 ( 4898 PWs) bands (ev): -32.6615 -32.6615 -32.6614 -32.6614 -14.1514 -14.1514 -14.1483 -14.1483 -12.9285 -12.9285 -12.9236 -12.9236 -12.3972 -12.3972 -12.3962 -12.3962 -9.0271 -9.0271 -8.9493 -8.9493 -8.0426 -8.0426 -7.9576 -7.9576 2.9118 2.9118 3.0632 3.0632 3.5980 3.5980 3.8358 3.8358 4.1534 4.1534 4.2604 4.2604 4.4810 4.4810 4.6178 4.6178 4.6946 4.6946 4.7682 4.7682 5.2215 5.2215 5.3891 5.3891 5.4720 5.4720 5.5874 5.5874 5.6497 5.6497 5.7528 5.7528 6.3489 6.3489 6.4958 6.4958 6.6928 6.6928 6.8140 6.8140 7.3261 7.3261 7.4068 7.4068 10.9965 10.9965 11.1454 11.1454 12.6251 12.6251 12.7660 12.7660 13.1553 13.1553 13.2931 13.2931 13.9593 13.9593 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 0.0000 0.0000 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 8.6755 ev ! total energy = -466.00753911 Ry Harris-Foulkes estimate = -466.00753912 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -130.81079270 Ry hartree contribution = 111.11588909 Ry xc contribution = -110.59583322 Ry ewald contribution = -335.71680228 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file YAgO2.save init_run : 2.05s CPU 2.15s WALL ( 1 calls) electrons : 64.53s CPU 65.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.75s CPU 1.78s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 55.54s CPU 56.28s WALL ( 12 calls) sum_band : 7.74s CPU 7.83s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 13 calls) v_h : 0.01s CPU 0.00s WALL ( 13 calls) v_xc : 0.05s CPU 0.05s WALL ( 13 calls) newd : 1.19s CPU 1.23s WALL ( 13 calls) mix_rho : 0.04s CPU 0.04s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 625 calls) cegterg : 53.43s CPU 54.09s WALL ( 300 calls) Called by sum_band: sum_band:bec : 1.52s CPU 1.52s WALL ( 300 calls) addusdens : 0.88s CPU 0.88s WALL ( 12 calls) Called by *egterg: h_psi : 27.00s CPU 27.53s WALL ( 1478 calls) s_psi : 4.54s CPU 4.43s WALL ( 1478 calls) g_psi : 0.09s CPU 0.07s WALL ( 1153 calls) cdiaghg : 16.97s CPU 17.02s WALL ( 1453 calls) cegterg:over : 2.16s CPU 2.23s WALL ( 1153 calls) cegterg:upda : 1.85s CPU 1.86s WALL ( 1153 calls) cegterg:last : 0.56s CPU 0.59s WALL ( 300 calls) cdiaghg:chol : 1.01s CPU 0.99s WALL ( 1453 calls) cdiaghg:inve : 0.70s CPU 0.70s WALL ( 1453 calls) cdiaghg:para : 1.10s CPU 1.23s WALL ( 2906 calls) Called by h_psi: h_psi:vloc : 21.48s CPU 21.95s WALL ( 1478 calls) h_psi:vnl : 5.39s CPU 5.45s WALL ( 1478 calls) add_vuspsi : 2.80s CPU 2.87s WALL ( 1478 calls) General routines calbec : 3.49s CPU 3.48s WALL ( 1778 calls) fft : 0.12s CPU 0.12s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 23.68s CPU 24.13s WALL ( 320308 calls) interpolate : 0.05s CPU 0.05s WALL ( 100 calls) Parallel routines fft_scatter : 9.28s CPU 9.04s WALL ( 320795 calls) PWSCF : 1m10.53s CPU 1m13.05s WALL This run was terminated on: 18:23:42 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=