Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:43:54 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 72 processors 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 126 74 21 7511 3371 518 Max 127 75 22 7514 3391 521 Sum 9101 5345 1527 540877 243425 37371 bravais-lattice index = 14 lattice parameter (alat) = 14.8470 a.u. unit-cell volume = 2518.0710 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 545.0000 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)= 14.846980 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.345784 celldm(5)= -0.345784 celldm(6)= -0.308431 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.308431 0.951247 0.000000 ) a(3) = ( -0.345784 -0.475623 0.808836 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.324239 0.618172 ) b(2) = ( 0.000000 1.051252 0.618172 ) b(3) = ( 0.000000 0.000000 1.236345 ) PseudoPot. # 1 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Pd 18.00 106.42000 Pd( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3090862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6181723), wk = 0.0156250 k( 4) = ( 0.0000000 0.2628130 0.1545431), wk = 0.0625000 k( 5) = ( 0.0000000 0.2628130 0.4636292), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5256260 -0.3090862), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5256260 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0810597 0.1545431), wk = 0.0625000 k( 9) = ( 0.2500000 0.0810597 0.4636292), wk = 0.0625000 k( 10) = ( 0.2500000 0.3438728 0.3090862), wk = 0.0625000 k( 11) = ( 0.2500000 0.3438728 0.6181723), wk = 0.0312500 k( 12) = ( 0.2500000 0.3438728 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4445663 -0.1545431), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4445663 -0.7727154), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1817533 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1817533 0.3090862), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1817533 -0.6181723), wk = 0.0312500 k( 18) = ( -0.5000000 -0.1621195 -0.3090862), wk = 0.0312500 k( 19) = ( -0.5000000 -0.1621195 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.1006935 -0.1545431), wk = 0.0625000 k( 21) = ( -0.5000000 0.1006935 -0.7727154), wk = 0.0625000 k( 22) = ( -0.5000000 -0.6877455 -0.6181723), wk = 0.0156250 k( 23) = ( -0.5000000 -0.6877455 -0.3090862), wk = 0.0312500 k( 24) = ( -0.5000000 -0.6877455 -1.2363446), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 540877 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 243425 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 860, 94) NL pseudopotentials 2.38 Mb ( 430, 362) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.06 Mb ( 7512) G-vector shells 0.03 Mb ( 3572) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.93 Mb ( 860, 376) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 1.04 Mb ( 362, 2, 94) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 77.92276, renormalised to 78.00000 Starting wfc are 88 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 10.3 secs per-process dynamical memory: 163.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.26E-04, avg # of iterations = 3.1 total cpu time spent up to now is 57.5 secs total energy = -538.88328784 Ry Harris-Foulkes estimate = -539.34311723 Ry estimated scf accuracy < 0.58101752 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 6.2 total cpu time spent up to now is 124.4 secs total energy = -538.10308120 Ry Harris-Foulkes estimate = -540.10798445 Ry estimated scf accuracy < 8.19468623 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 3.5 total cpu time spent up to now is 151.0 secs total energy = -539.19087991 Ry Harris-Foulkes estimate = -539.22153882 Ry estimated scf accuracy < 0.13909832 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 1.9 total cpu time spent up to now is 171.3 secs total energy = -539.19623685 Ry Harris-Foulkes estimate = -539.20095165 Ry estimated scf accuracy < 0.02149047 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 6.1 total cpu time spent up to now is 195.5 secs total energy = -539.19710292 Ry Harris-Foulkes estimate = -539.19810105 Ry estimated scf accuracy < 0.00362385 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-06, avg # of iterations = 6.7 total cpu time spent up to now is 223.0 secs total energy = -539.19767413 Ry Harris-Foulkes estimate = -539.19770369 Ry estimated scf accuracy < 0.00006875 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.81E-08, avg # of iterations = 4.3 total cpu time spent up to now is 252.0 secs total energy = -539.19770506 Ry Harris-Foulkes estimate = -539.19771195 Ry estimated scf accuracy < 0.00002477 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 274.5 secs total energy = -539.19770760 Ry Harris-Foulkes estimate = -539.19770831 Ry estimated scf accuracy < 0.00000207 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 2.9 total cpu time spent up to now is 298.4 secs total energy = -539.19770806 Ry Harris-Foulkes estimate = -539.19770806 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 4.5 total cpu time spent up to now is 334.3 secs total energy = -539.19770810 Ry Harris-Foulkes estimate = -539.19770810 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-11, avg # of iterations = 2.0 total cpu time spent up to now is 356.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30341 PWs) bands (ev): -79.7974 -79.7974 -48.6320 -48.6320 -44.3176 -44.3176 -43.9771 -43.9771 -15.3505 -15.3505 -15.3213 -15.3213 -8.8909 -8.8909 -7.8318 -7.8318 -7.4480 -7.4480 -7.4393 -7.4393 -7.3391 -7.3391 -7.0293 -7.0293 -4.2127 -4.2127 -4.1053 -4.1053 -2.9220 -2.9220 -2.7440 -2.7440 -2.6965 -2.6965 -2.6004 -2.6004 -0.4627 -0.4627 0.2650 0.2650 0.4148 0.4148 0.7351 0.7351 0.7776 0.7776 0.8918 0.8918 1.2302 1.2302 1.3928 1.3928 2.1982 2.1982 2.5921 2.5921 2.7670 2.7670 2.8553 2.8553 3.0271 3.0271 3.1591 3.1591 3.3156 3.3156 3.3861 3.3861 3.5463 3.5463 3.5474 3.5474 3.8644 3.8644 4.0853 4.0853 4.2490 4.2490 5.1867 5.1867 5.5411 5.5411 7.7963 7.7963 8.4678 8.4678 8.6948 8.6949 8.7551 8.7551 9.1369 9.1370 9.1511 9.1512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3091 ( 30412 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3498 -15.3498 -15.3216 -15.3216 -8.8740 -8.8740 -7.8713 -7.8713 -7.4608 -7.4608 -7.4500 -7.4500 -7.3284 -7.3284 -7.0325 -7.0325 -4.1886 -4.1886 -4.0871 -4.0871 -2.8784 -2.8784 -2.7104 -2.7104 -2.6710 -2.6710 -2.5836 -2.5836 -0.4057 -0.4057 0.1385 0.1385 0.3571 0.3571 0.6989 0.6989 0.8299 0.8299 1.2018 1.2018 1.4071 1.4071 1.4747 1.4747 2.0789 2.0789 2.1602 2.1602 2.6180 2.6180 2.8306 2.8306 2.9535 2.9535 3.1004 3.1004 3.2319 3.2319 3.3819 3.3819 3.4018 3.4018 3.6516 3.6516 3.6875 3.6875 3.9322 3.9322 4.1391 4.1391 5.0991 5.0991 5.6032 5.6032 8.1605 8.1605 8.8366 8.8366 8.9351 8.9351 9.1656 9.1656 9.2206 9.2206 9.3072 9.3073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6182 ( 30386 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3490 -15.3490 -15.3219 -15.3219 -8.8577 -8.8577 -7.8962 -7.8962 -7.4963 -7.4963 -7.4596 -7.4596 -7.3107 -7.3107 -7.0356 -7.0356 -4.1638 -4.1638 -4.0708 -4.0708 -2.8314 -2.8314 -2.6860 -2.6860 -2.6433 -2.6433 -2.5603 -2.5603 -0.3263 -0.3263 0.2631 0.2631 0.3776 0.3776 0.6592 0.6592 0.7841 0.7841 1.1495 1.1495 1.3652 1.3652 1.5814 1.5814 1.7287 1.7287 2.0725 2.0725 2.5912 2.5912 2.8016 2.8016 3.0712 3.0712 3.1127 3.1127 3.1765 3.1765 3.2698 3.2698 3.3143 3.3143 3.5448 3.5448 3.6812 3.6812 3.9508 3.9508 4.1022 4.1022 5.0151 5.0151 5.3169 5.3169 8.5786 8.5786 8.9682 8.9682 9.0592 9.0592 9.6307 9.6308 9.7271 9.7271 9.9979 9.9979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2628 0.1545 ( 30424 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3460 -15.3460 -15.3254 -15.3254 -8.8665 -8.8665 -7.8884 -7.8884 -7.4605 -7.4605 -7.4500 -7.4500 -7.3329 -7.3329 -7.0185 -7.0185 -4.1744 -4.1744 -4.1005 -4.1005 -2.8554 -2.8554 -2.7117 -2.7117 -2.6723 -2.6723 -2.6239 -2.6239 -0.3188 -0.3188 0.1860 0.1860 0.2363 0.2363 0.6946 0.6946 1.0046 1.0046 1.0819 1.0819 1.3683 1.3683 1.4598 1.4598 2.0934 2.0934 2.4563 2.4563 2.4936 2.4936 2.7749 2.7749 2.8285 2.8285 2.9944 2.9944 3.1844 3.1844 3.3803 3.3803 3.4489 3.4489 3.5524 3.5524 3.6469 3.6469 3.9545 3.9545 4.0783 4.0783 5.4814 5.4814 5.6947 5.6947 8.2560 8.2560 8.7415 8.7415 8.9274 8.9274 8.9883 8.9883 9.2667 9.2668 9.4585 9.4588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.2628 0.4636 ( 30424 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3451 -15.3451 -15.3259 -15.3259 -8.8486 -8.8486 -7.9225 -7.9225 -7.4845 -7.4845 -7.4615 -7.4615 -7.3171 -7.3171 -7.0207 -7.0207 -4.1517 -4.1517 -4.0816 -4.0816 -2.8055 -2.8055 -2.6839 -2.6839 -2.6494 -2.6494 -2.6047 -2.6047 -0.2379 -0.2379 0.1716 0.1716 0.2357 0.2357 0.6531 0.6531 0.9723 0.9723 1.3034 1.3034 1.3786 1.3786 1.6402 1.6402 1.8412 1.8412 2.0804 2.0804 2.4740 2.4740 2.7546 2.7546 2.8266 2.8266 2.9921 2.9921 3.1101 3.1101 3.2316 3.2316 3.3564 3.3564 3.5422 3.5422 3.6290 3.6290 3.8292 3.8292 4.0045 4.0045 5.4347 5.4347 5.5935 5.5935 8.7400 8.7400 9.0827 9.0827 9.3605 9.3605 9.4616 9.4616 9.7163 9.7163 9.7571 9.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5256-0.3091 ( 30452 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3356 -15.3356 -15.3355 -15.3355 -8.8394 -8.8394 -7.9473 -7.9473 -7.4731 -7.4731 -7.4582 -7.4582 -7.3284 -7.3284 -7.0079 -7.0079 -4.1193 -4.1193 -4.1132 -4.1132 -2.7419 -2.7419 -2.7232 -2.7232 -2.6491 -2.6491 -2.6475 -2.6475 -0.0804 -0.0804 0.0117 0.0117 0.1403 0.1403 0.6517 0.6517 1.2021 1.2021 1.3269 1.3269 1.4572 1.4572 1.7915 1.7915 1.8449 1.8449 2.1717 2.1717 2.2837 2.2837 2.5249 2.5249 2.6737 2.6737 2.9707 2.9707 3.0364 3.0364 3.2616 3.2616 3.3241 3.3241 3.5120 3.5120 3.6246 3.6246 3.8309 3.8309 3.8649 3.8649 5.7184 5.7184 5.9654 5.9654 8.9995 8.9995 9.1682 9.1682 9.2240 9.2241 9.2524 9.2524 9.5538 9.5540 9.7768 9.8616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5256 0.0000 ( 30436 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3360 -15.3360 -15.3350 -15.3350 -8.8405 -8.8405 -7.9390 -7.9390 -7.4836 -7.4836 -7.4648 -7.4648 -7.3196 -7.3196 -7.0075 -7.0075 -4.1213 -4.1213 -4.1109 -4.1109 -2.7428 -2.7428 -2.7127 -2.7127 -2.6674 -2.6674 -2.6399 -2.6399 -0.0952 -0.0952 0.0688 0.0688 0.2759 0.2759 0.6419 0.6419 0.8773 0.8773 1.3056 1.3056 1.4644 1.4644 1.6335 1.6335 1.9713 1.9713 2.2024 2.2024 2.3708 2.3708 2.5634 2.5634 2.7436 2.7436 2.9537 2.9537 3.0786 3.0786 3.2239 3.2239 3.3503 3.3503 3.5226 3.5226 3.6591 3.6591 3.7675 3.7675 4.0045 4.0045 5.5466 5.5466 5.9181 5.9181 9.0402 9.0402 9.0810 9.0810 9.1398 9.1398 9.4845 9.4846 9.5373 9.5373 9.6508 9.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0811 0.1545 ( 30424 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3460 -15.3460 -15.3254 -15.3254 -8.8665 -8.8665 -7.8884 -7.8884 -7.4605 -7.4605 -7.4500 -7.4500 -7.3329 -7.3329 -7.0185 -7.0185 -4.1744 -4.1744 -4.1005 -4.1005 -2.8554 -2.8554 -2.7117 -2.7117 -2.6723 -2.6723 -2.6239 -2.6239 -0.3188 -0.3188 0.1860 0.1860 0.2363 0.2363 0.6946 0.6946 1.0046 1.0046 1.0819 1.0819 1.3683 1.3683 1.4598 1.4598 2.0934 2.0934 2.4563 2.4563 2.4936 2.4936 2.7749 2.7749 2.8285 2.8285 2.9944 2.9944 3.1844 3.1844 3.3803 3.3803 3.4489 3.4489 3.5524 3.5524 3.6469 3.6469 3.9545 3.9545 4.0783 4.0783 5.4814 5.4814 5.6947 5.6947 8.2560 8.2560 8.7415 8.7415 8.9273 8.9273 8.9883 8.9883 9.2667 9.2668 9.4585 9.4586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.0811 0.4636 ( 30424 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3451 -15.3451 -15.3259 -15.3259 -8.8486 -8.8486 -7.9225 -7.9225 -7.4845 -7.4845 -7.4615 -7.4615 -7.3171 -7.3171 -7.0207 -7.0207 -4.1517 -4.1517 -4.0816 -4.0816 -2.8055 -2.8055 -2.6839 -2.6839 -2.6494 -2.6494 -2.6047 -2.6047 -0.2379 -0.2379 0.1716 0.1716 0.2357 0.2357 0.6531 0.6531 0.9723 0.9723 1.3034 1.3034 1.3786 1.3786 1.6402 1.6402 1.8412 1.8412 2.0804 2.0804 2.4740 2.4740 2.7546 2.7546 2.8266 2.8266 2.9921 2.9921 3.1101 3.1101 3.2316 3.2316 3.3564 3.3564 3.5422 3.5422 3.6290 3.6290 3.8292 3.8292 4.0045 4.0045 5.4347 5.4347 5.5935 5.5935 8.7400 8.7400 9.0827 9.0827 9.3605 9.3606 9.4616 9.4616 9.7163 9.7164 9.7571 9.7572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3439 0.3091 ( 30436 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3360 -15.3360 -15.3350 -15.3350 -8.8405 -8.8405 -7.9390 -7.9390 -7.4836 -7.4836 -7.4648 -7.4648 -7.3196 -7.3196 -7.0075 -7.0075 -4.1213 -4.1213 -4.1109 -4.1109 -2.7428 -2.7428 -2.7127 -2.7127 -2.6674 -2.6674 -2.6399 -2.6399 -0.0952 -0.0952 0.0688 0.0688 0.2759 0.2759 0.6419 0.6419 0.8773 0.8773 1.3056 1.3056 1.4644 1.4644 1.6335 1.6335 1.9713 1.9713 2.2024 2.2024 2.3708 2.3708 2.5634 2.5634 2.7436 2.7436 2.9537 2.9537 3.0786 3.0786 3.2239 3.2239 3.3503 3.3503 3.5226 3.5226 3.6591 3.6591 3.7675 3.7675 4.0045 4.0045 5.5466 5.5466 5.9181 5.9181 9.0402 9.0402 9.0810 9.0810 9.1398 9.1398 9.4846 9.4846 9.5373 9.5373 9.6509 9.6509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3439 0.6182 ( 30488 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9772 -43.9772 -15.3355 -15.3355 -15.3355 -15.3355 -8.8388 -8.8388 -7.9452 -7.9452 -7.4817 -7.4817 -7.4737 -7.4737 -7.3113 -7.3113 -7.0066 -7.0066 -4.1225 -4.1225 -4.1060 -4.1060 -2.7236 -2.7236 -2.7062 -2.7062 -2.6872 -2.6872 -2.6331 -2.6331 -0.0987 -0.0987 0.2558 0.2558 0.3049 0.3049 0.6606 0.6606 0.7262 0.7262 1.0946 1.0946 1.3909 1.3909 1.6824 1.6824 1.8805 1.8805 2.2584 2.2584 2.3087 2.3087 2.6768 2.6768 2.7900 2.7900 2.9959 2.9959 3.1218 3.1218 3.1666 3.1666 3.4516 3.4516 3.4654 3.4654 3.6303 3.6303 3.8094 3.8094 4.0293 4.0293 5.3151 5.3151 5.8678 5.8678 9.3432 9.3432 9.5664 9.5664 9.6425 9.6425 9.7435 9.7436 9.7559 9.7560 9.7845 9.7845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.3439 0.0000 ( 30405 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3366 -15.3366 -15.3346 -15.3346 -8.8444 -8.8444 -7.9150 -7.9150 -7.4908 -7.4908 -7.4854 -7.4854 -7.3107 -7.3107 -7.0078 -7.0078 -4.1192 -4.1192 -4.1163 -4.1163 -2.7498 -2.7498 -2.7017 -2.7017 -2.6831 -2.6831 -2.6436 -2.6436 -0.1195 -0.1195 0.2532 0.2532 0.2676 0.2676 0.6443 0.6443 0.8336 0.8336 0.9321 0.9321 1.5139 1.5139 1.5510 1.5510 2.1136 2.1136 2.2913 2.2913 2.5323 2.5323 2.5731 2.5731 2.7769 2.7769 2.9555 2.9555 3.0863 3.0863 3.2382 3.2382 3.2814 3.2814 3.4675 3.4675 3.7161 3.7161 3.9512 3.9512 4.0411 4.0411 5.4985 5.4985 5.8259 5.8259 8.6358 8.6358 8.6545 8.6545 8.8293 8.8293 9.1375 9.1375 9.6783 9.6786 9.6822 9.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4446-0.1545 ( 30424 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3451 -15.3451 -15.3259 -15.3259 -8.8486 -8.8486 -7.9225 -7.9225 -7.4845 -7.4845 -7.4615 -7.4615 -7.3171 -7.3171 -7.0207 -7.0207 -4.1517 -4.1517 -4.0816 -4.0816 -2.8055 -2.8055 -2.6839 -2.6839 -2.6494 -2.6494 -2.6047 -2.6047 -0.2379 -0.2379 0.1716 0.1716 0.2357 0.2357 0.6531 0.6531 0.9723 0.9723 1.3034 1.3034 1.3786 1.3786 1.6402 1.6402 1.8412 1.8412 2.0804 2.0804 2.4740 2.4740 2.7546 2.7546 2.8266 2.8266 2.9921 2.9921 3.1101 3.1101 3.2316 3.2316 3.3564 3.3564 3.5422 3.5422 3.6290 3.6290 3.8292 3.8292 4.0045 4.0045 5.4347 5.4347 5.5935 5.5935 8.7400 8.7400 9.0827 9.0827 9.3605 9.3605 9.4616 9.4616 9.7163 9.7164 9.7571 9.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4446-0.7727 ( 30437 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3442 -15.3442 -15.3264 -15.3264 -8.8344 -8.8344 -7.9306 -7.9306 -7.5058 -7.5058 -7.4940 -7.4940 -7.3014 -7.3014 -7.0224 -7.0224 -4.1381 -4.1381 -4.0609 -4.0609 -2.7725 -2.7725 -2.6452 -2.6452 -2.6376 -2.6376 -2.5980 -2.5980 -0.1630 -0.1630 0.1625 0.1625 0.2004 0.2004 0.5905 0.5905 1.1629 1.1629 1.1792 1.1792 1.5577 1.5577 1.5940 1.5940 1.8627 1.8627 2.1080 2.1080 2.3355 2.3355 2.6996 2.6996 2.7630 2.7630 2.9026 2.9026 2.9709 2.9709 3.1781 3.1781 3.3803 3.3803 3.4276 3.4276 3.6060 3.6060 3.8619 3.8619 3.9069 3.9069 5.4040 5.4040 5.6288 5.6288 8.7251 8.7251 8.9733 8.9733 9.2810 9.2810 9.4853 9.4854 9.7461 9.7461 10.0084 10.0089 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1818 0.0000 ( 30412 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3498 -15.3498 -15.3216 -15.3216 -8.8740 -8.8740 -7.8713 -7.8713 -7.4608 -7.4608 -7.4500 -7.4500 -7.3284 -7.3284 -7.0325 -7.0325 -4.1886 -4.1886 -4.0871 -4.0871 -2.8784 -2.8784 -2.7104 -2.7104 -2.6710 -2.6710 -2.5836 -2.5836 -0.4057 -0.4057 0.1385 0.1385 0.3571 0.3571 0.6989 0.6989 0.8299 0.8299 1.2018 1.2018 1.4071 1.4071 1.4747 1.4747 2.0789 2.0789 2.1602 2.1602 2.6180 2.6180 2.8306 2.8306 2.9535 2.9535 3.1004 3.1004 3.2319 3.2319 3.3819 3.3819 3.4018 3.4018 3.6516 3.6516 3.6875 3.6875 3.9322 3.9322 4.1391 4.1391 5.0991 5.0991 5.6032 5.6032 8.1605 8.1605 8.8366 8.8366 8.9351 8.9351 9.1656 9.1656 9.2206 9.2206 9.3072 9.3072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1818 0.3091 ( 30422 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3491 -15.3491 -15.3219 -15.3219 -8.8576 -8.8576 -7.9009 -7.9009 -7.4812 -7.4812 -7.4592 -7.4592 -7.3190 -7.3190 -7.0342 -7.0342 -4.1703 -4.1703 -4.0673 -4.0673 -2.8428 -2.8428 -2.6733 -2.6733 -2.6529 -2.6529 -2.5721 -2.5721 -0.3528 -0.3528 0.1382 0.1382 0.1789 0.1789 0.6498 0.6498 1.2471 1.2471 1.3290 1.3290 1.4658 1.4658 1.4977 1.4977 1.9932 1.9932 2.0588 2.0588 2.2415 2.2415 2.7651 2.7651 2.8518 2.8518 3.0771 3.0771 3.2242 3.2242 3.3163 3.3163 3.4270 3.4270 3.4759 3.4759 3.7087 3.7087 3.8606 3.8606 3.9221 3.9221 5.0069 5.0069 5.7743 5.7743 8.3962 8.3962 8.8614 8.8614 9.1169 9.1169 9.4724 9.4724 9.5260 9.5260 9.7504 9.7504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1818-0.6182 ( 30410 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3484 -15.3484 -15.3222 -15.3222 -8.8424 -8.8424 -7.9144 -7.9144 -7.5139 -7.5139 -7.4809 -7.4809 -7.3009 -7.3009 -7.0360 -7.0360 -4.1519 -4.1519 -4.0484 -4.0484 -2.8059 -2.8059 -2.6416 -2.6416 -2.6332 -2.6332 -2.5533 -2.5533 -0.2743 -0.2743 0.1747 0.1747 0.2733 0.2733 0.5862 0.5862 1.0973 1.0973 1.2781 1.2781 1.5563 1.5563 1.6164 1.6164 1.7063 1.7063 1.9740 1.9740 2.2855 2.2855 2.7122 2.7122 2.9623 2.9623 3.0332 3.0332 3.0541 3.0541 3.2808 3.2808 3.4245 3.4245 3.4864 3.4864 3.6805 3.6805 3.7497 3.7497 3.9681 3.9681 4.9052 4.9052 5.5670 5.5670 8.7307 8.7307 8.8459 8.8459 9.4469 9.4469 9.5820 9.5820 9.8460 9.8461 9.8720 9.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1621-0.3091 ( 30452 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3356 -15.3356 -15.3355 -15.3355 -8.8394 -8.8394 -7.9473 -7.9473 -7.4731 -7.4731 -7.4582 -7.4582 -7.3284 -7.3284 -7.0079 -7.0079 -4.1193 -4.1193 -4.1132 -4.1132 -2.7419 -2.7419 -2.7232 -2.7232 -2.6491 -2.6491 -2.6475 -2.6475 -0.0804 -0.0804 0.0117 0.0117 0.1403 0.1403 0.6517 0.6517 1.2021 1.2021 1.3269 1.3269 1.4572 1.4572 1.7915 1.7915 1.8449 1.8449 2.1717 2.1717 2.2837 2.2837 2.5249 2.5249 2.6737 2.6737 2.9707 2.9707 3.0364 3.0364 3.2616 3.2616 3.3241 3.3241 3.5120 3.5120 3.6246 3.6246 3.8309 3.8309 3.8649 3.8649 5.7184 5.7184 5.9654 5.9654 8.9995 8.9995 9.1682 9.1682 9.2240 9.2240 9.2524 9.2524 9.5539 9.5540 9.7769 9.8637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.1621 0.0000 ( 30436 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3360 -15.3360 -15.3350 -15.3350 -8.8405 -8.8405 -7.9390 -7.9390 -7.4836 -7.4836 -7.4648 -7.4648 -7.3196 -7.3196 -7.0075 -7.0075 -4.1213 -4.1213 -4.1109 -4.1109 -2.7428 -2.7428 -2.7127 -2.7127 -2.6674 -2.6674 -2.6399 -2.6399 -0.0952 -0.0952 0.0688 0.0688 0.2759 0.2759 0.6419 0.6419 0.8773 0.8773 1.3056 1.3056 1.4644 1.4644 1.6335 1.6335 1.9713 1.9713 2.2024 2.2024 2.3708 2.3708 2.5634 2.5634 2.7436 2.7436 2.9537 2.9537 3.0786 3.0786 3.2239 3.2239 3.3503 3.3503 3.5226 3.5226 3.6591 3.6591 3.7675 3.7675 4.0045 4.0045 5.5466 5.5466 5.9181 5.9181 9.0402 9.0402 9.0810 9.0810 9.1398 9.1398 9.4846 9.4846 9.5373 9.5373 9.6508 9.6508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1007-0.1545 ( 30424 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3451 -15.3451 -15.3259 -15.3259 -8.8486 -8.8486 -7.9225 -7.9225 -7.4845 -7.4845 -7.4615 -7.4615 -7.3171 -7.3171 -7.0207 -7.0207 -4.1517 -4.1517 -4.0816 -4.0816 -2.8055 -2.8055 -2.6839 -2.6839 -2.6494 -2.6494 -2.6047 -2.6047 -0.2379 -0.2379 0.1716 0.1716 0.2357 0.2357 0.6531 0.6531 0.9723 0.9723 1.3034 1.3034 1.3786 1.3786 1.6402 1.6402 1.8412 1.8412 2.0804 2.0804 2.4740 2.4740 2.7546 2.7546 2.8266 2.8266 2.9921 2.9921 3.1101 3.1101 3.2316 3.2316 3.3564 3.3564 3.5422 3.5422 3.6290 3.6290 3.8292 3.8292 4.0045 4.0045 5.4347 5.4347 5.5935 5.5935 8.7400 8.7400 9.0827 9.0827 9.3605 9.3606 9.4616 9.4616 9.7163 9.7163 9.7571 9.7572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.1007-0.7727 ( 30437 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3442 -15.3442 -15.3264 -15.3264 -8.8344 -8.8344 -7.9306 -7.9306 -7.5058 -7.5058 -7.4940 -7.4940 -7.3014 -7.3014 -7.0224 -7.0224 -4.1381 -4.1381 -4.0609 -4.0609 -2.7725 -2.7725 -2.6452 -2.6452 -2.6376 -2.6376 -2.5980 -2.5980 -0.1630 -0.1630 0.1625 0.1625 0.2004 0.2004 0.5905 0.5905 1.1629 1.1629 1.1792 1.1792 1.5577 1.5577 1.5940 1.5940 1.8627 1.8627 2.1080 2.1080 2.3355 2.3355 2.6996 2.6996 2.7630 2.7630 2.9026 2.9026 2.9709 2.9709 3.1781 3.1781 3.3803 3.3803 3.4276 3.4276 3.6060 3.6060 3.8619 3.8619 3.9069 3.9069 5.4040 5.4040 5.6288 5.6288 8.7251 8.7251 8.9733 8.9733 9.2810 9.2810 9.4853 9.4854 9.7461 9.7461 10.0085 10.0088 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6877-0.6182 ( 30386 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3490 -15.3490 -15.3219 -15.3219 -8.8577 -8.8577 -7.8962 -7.8962 -7.4963 -7.4963 -7.4596 -7.4596 -7.3107 -7.3107 -7.0356 -7.0356 -4.1638 -4.1638 -4.0708 -4.0708 -2.8314 -2.8314 -2.6860 -2.6860 -2.6433 -2.6433 -2.5603 -2.5603 -0.3263 -0.3263 0.2631 0.2631 0.3776 0.3776 0.6592 0.6592 0.7841 0.7841 1.1495 1.1495 1.3652 1.3652 1.5814 1.5814 1.7287 1.7287 2.0725 2.0725 2.5912 2.5912 2.8016 2.8016 3.0712 3.0712 3.1127 3.1127 3.1765 3.1765 3.2698 3.2698 3.3143 3.3143 3.5448 3.5448 3.6812 3.6812 3.9508 3.9508 4.1022 4.1022 5.0151 5.0151 5.3169 5.3169 8.5786 8.5786 8.9682 8.9682 9.0592 9.0592 9.6308 9.6308 9.7271 9.7271 9.9978 9.9978 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6877-0.3091 ( 30410 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9771 -43.9771 -15.3484 -15.3484 -15.3222 -15.3222 -8.8424 -8.8424 -7.9144 -7.9144 -7.5139 -7.5139 -7.4809 -7.4809 -7.3009 -7.3009 -7.0360 -7.0360 -4.1519 -4.1519 -4.0484 -4.0484 -2.8059 -2.8059 -2.6416 -2.6416 -2.6332 -2.6332 -2.5533 -2.5533 -0.2743 -0.2743 0.1747 0.1747 0.2733 0.2733 0.5862 0.5862 1.0973 1.0973 1.2781 1.2781 1.5563 1.5563 1.6164 1.6164 1.7063 1.7063 1.9740 1.9740 2.2855 2.2855 2.7122 2.7122 2.9623 2.9623 3.0332 3.0332 3.0541 3.0541 3.2808 3.2808 3.4245 3.4245 3.4864 3.4864 3.6805 3.6805 3.7497 3.7497 3.9681 3.9681 4.9052 4.9052 5.5670 5.5670 8.7307 8.7307 8.8459 8.8459 9.4469 9.4469 9.5820 9.5820 9.8460 9.8460 9.8720 9.8720 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.6877-1.2363 ( 30504 PWs) bands (ev): -79.7974 -79.7974 -48.6321 -48.6321 -44.3176 -44.3176 -43.9772 -43.9772 -15.3477 -15.3477 -15.3225 -15.3225 -8.8289 -8.8289 -7.9128 -7.9128 -7.5324 -7.5324 -7.5300 -7.5300 -7.2817 -7.2817 -7.0364 -7.0364 -4.1398 -4.1398 -4.0266 -4.0266 -2.7796 -2.7796 -2.6216 -2.6216 -2.5980 -2.5980 -2.5417 -2.5417 -0.1945 -0.1945 0.2673 0.2673 0.2833 0.2833 0.5327 0.5327 1.0372 1.0372 1.1381 1.1381 1.4554 1.4554 1.6585 1.6585 1.7038 1.7038 2.1867 2.1867 2.2438 2.2438 2.7044 2.7044 2.8439 2.8439 2.9030 2.9030 2.9775 2.9775 3.2837 3.2837 3.4568 3.4568 3.4861 3.4861 3.5485 3.5485 3.8954 3.8954 3.9435 3.9435 4.7769 4.7769 5.4449 5.4449 8.2813 8.2813 8.9484 8.9484 9.6301 9.6302 9.7023 9.7023 9.9798 9.9799 9.9991 9.9992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 4.5076 ev ! total energy = -539.19770810 Ry Harris-Foulkes estimate = -539.19770810 Ry estimated scf accuracy < 3.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -281.91631726 Ry hartree contribution = 167.11399045 Ry xc contribution = -138.22205525 Ry ewald contribution = -286.17332605 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2PdI6.save init_run : 7.63s CPU 7.93s WALL ( 1 calls) electrons : 335.94s CPU 346.34s WALL ( 1 calls) Called by init_run: wfcinit : 6.38s CPU 6.45s WALL ( 1 calls) potinit : 0.14s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 290.14s CPU 297.12s WALL ( 12 calls) sum_band : 40.61s CPU 42.41s WALL ( 12 calls) v_of_rho : 0.34s CPU 0.38s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.31s CPU 0.34s WALL ( 12 calls) newd : 4.74s CPU 6.36s WALL ( 12 calls) mix_rho : 0.26s CPU 0.27s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.96s CPU 1.02s WALL ( 600 calls) cegterg : 271.04s CPU 272.46s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.42s WALL ( 288 calls) addusdens : 1.87s CPU 3.41s WALL ( 12 calls) Called by *egterg: h_psi : 216.84s CPU 218.37s WALL ( 1519 calls) s_psi : 8.64s CPU 8.58s WALL ( 1519 calls) g_psi : 0.25s CPU 0.25s WALL ( 1207 calls) cdiaghg : 27.14s CPU 27.22s WALL ( 1471 calls) cegterg:over : 8.17s CPU 8.17s WALL ( 1207 calls) cegterg:upda : 7.59s CPU 7.56s WALL ( 1207 calls) cegterg:last : 2.73s CPU 2.67s WALL ( 299 calls) cdiaghg:chol : 1.22s CPU 1.23s WALL ( 1471 calls) cdiaghg:inve : 0.86s CPU 0.85s WALL ( 1471 calls) cdiaghg:para : 1.60s CPU 1.70s WALL ( 2942 calls) Called by h_psi: h_psi:vloc : 194.16s CPU 195.66s WALL ( 1519 calls) h_psi:vnl : 22.19s CPU 22.27s WALL ( 1519 calls) add_vuspsi : 11.79s CPU 11.87s WALL ( 1519 calls) General routines calbec : 13.92s CPU 13.92s WALL ( 1807 calls) fft : 0.91s CPU 0.97s WALL ( 366 calls) ffts : 0.10s CPU 0.12s WALL ( 96 calls) fftw : 213.70s CPU 215.36s WALL ( 348360 calls) interpolate : 0.35s CPU 0.38s WALL ( 96 calls) Parallel routines fft_scatter : 112.77s CPU 113.86s WALL ( 348822 calls) PWSCF : 5m56.26s CPU 6m10.34s WALL This run was terminated on: 14:50: 4 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=