Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 18:59:19 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 75 53 15 5417 3238 479 Max 76 54 16 5428 3256 484 Sum 2733 1933 545 195207 116887 17337 bravais-lattice index = 14 lattice parameter (alat) = 11.4922 a.u. unit-cell volume = 2773.2938 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 259.0000 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)= 11.492180 celldm(2)= 1.000000 celldm(3)= 1.827211 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.827211 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.547282 ) PseudoPot. # 1 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 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 atomic species valence mass pseudopotential Se 6.00 78.96000 Se( 1.00) Rb 9.00 85.46780 Rb( 1.00) Ag 11.00 107.86820 Ag( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1824274), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1824274), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1824274), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1824274), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1824274), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1824274), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 195207 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 116887 G-vectors FFT dimensions: ( 50, 50, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.49 Mb ( 834, 196) NL pseudopotentials 3.13 Mb ( 417, 492) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 5428) G-vector shells 0.02 Mb ( 2445) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.98 Mb ( 834, 784) Each subspace H/S matrix 0.59 Mb ( 196, 196) Each matrix 2.94 Mb ( 492, 2, 196) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 163.94988, renormalised to 164.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 88.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 5.7 total cpu time spent up to now is 51.2 secs total energy = -1086.52263520 Ry Harris-Foulkes estimate = -1086.71036764 Ry estimated scf accuracy < 0.26247185 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.7 total cpu time spent up to now is 74.9 secs total energy = -1086.21851096 Ry Harris-Foulkes estimate = -1087.00833493 Ry estimated scf accuracy < 3.09714632 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-04, avg # of iterations = 4.8 total cpu time spent up to now is 99.5 secs total energy = -1086.64941045 Ry Harris-Foulkes estimate = -1086.67293044 Ry estimated scf accuracy < 0.08769195 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 4.1 total cpu time spent up to now is 115.6 secs total energy = -1086.65920798 Ry Harris-Foulkes estimate = -1086.66052501 Ry estimated scf accuracy < 0.00384354 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-06, avg # of iterations = 4.8 total cpu time spent up to now is 137.5 secs total energy = -1086.65985791 Ry Harris-Foulkes estimate = -1086.66026048 Ry estimated scf accuracy < 0.00083810 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-07, avg # of iterations = 2.1 total cpu time spent up to now is 152.7 secs total energy = -1086.66005778 Ry Harris-Foulkes estimate = -1086.66007235 Ry estimated scf accuracy < 0.00003496 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 2.2 total cpu time spent up to now is 169.6 secs total energy = -1086.66006574 Ry Harris-Foulkes estimate = -1086.66006701 Ry estimated scf accuracy < 0.00000312 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 2.8 total cpu time spent up to now is 187.5 secs total energy = -1086.66006649 Ry Harris-Foulkes estimate = -1086.66006690 Ry estimated scf accuracy < 0.00000102 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-10, avg # of iterations = 2.2 total cpu time spent up to now is 203.8 secs total energy = -1086.66006674 Ry Harris-Foulkes estimate = -1086.66006678 Ry estimated scf accuracy < 0.00000011 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-11, avg # of iterations = 2.1 total cpu time spent up to now is 219.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14645 PWs) bands (ev): -18.5925 -18.5925 -18.5687 -18.5687 -5.0910 -5.0910 -4.7204 -4.7204 -4.5507 -4.5507 -4.4845 -4.4845 -4.2318 -4.2318 -4.1332 -4.1332 -3.3821 -3.3821 -3.2055 -3.2055 -2.5835 -2.5835 -2.4570 -2.4570 -2.3498 -2.3498 -2.3394 -2.3394 2.4909 2.4909 2.5472 2.5472 2.7386 2.7386 2.8012 2.8012 2.8996 2.8996 2.9687 2.9687 2.9748 2.9748 3.0494 3.0494 3.0634 3.0634 3.0816 3.0816 3.1162 3.1162 3.1887 3.1887 3.4821 3.4821 3.4879 3.4879 3.5120 3.5120 3.5449 3.5449 3.5913 3.5913 3.6228 3.6228 3.6875 3.6875 3.7803 3.7803 3.8320 3.8320 3.9789 3.9789 4.0291 4.0291 4.1126 4.1126 4.1212 4.1212 4.1324 4.1324 4.2197 4.2197 4.2383 4.2383 4.3138 4.3138 4.3377 4.3377 4.4127 4.4127 4.4244 4.4244 4.4787 4.4787 4.4949 4.4949 4.5791 4.5791 4.6305 4.6305 4.6377 4.6377 4.6658 4.6658 4.6665 4.6665 4.7453 4.7453 4.7951 4.7951 4.8334 4.8334 4.8383 4.8383 4.8616 4.8616 4.9182 4.9182 4.9510 4.9510 4.9675 4.9675 5.0147 5.0147 5.0332 5.0332 5.1142 5.1142 5.1840 5.1840 5.5266 5.5266 5.6171 5.6171 5.6367 5.6367 5.7134 5.7134 5.8257 5.8257 5.8674 5.8674 5.9162 5.9162 6.2816 6.2816 6.3581 6.3581 6.5322 6.5322 6.6252 6.6252 6.6389 6.6389 7.4174 7.4174 7.6669 7.6669 7.7271 7.7271 7.7464 7.7464 7.9700 7.9700 8.0405 8.0405 9.2791 9.2791 9.3879 9.3879 9.8662 9.8662 10.7951 10.7951 11.2900 11.2900 11.3464 11.3464 11.4847 11.4847 11.8554 11.8554 12.5673 12.5673 12.5846 12.5846 12.5935 12.5935 12.6809 12.6809 13.0250 13.0250 13.3088 13.3088 13.6486 13.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9925 0.9925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1824 ( 14654 PWs) bands (ev): -18.5925 -18.5925 -18.5687 -18.5687 -5.0918 -5.0918 -4.7204 -4.7204 -4.5416 -4.5416 -4.4930 -4.4930 -4.2305 -4.2305 -4.1347 -4.1347 -3.3821 -3.3821 -3.2052 -3.2052 -2.5835 -2.5835 -2.4570 -2.4570 -2.3498 -2.3498 -2.3397 -2.3397 2.4843 2.4843 2.6453 2.6453 2.7244 2.7244 2.7835 2.7835 2.9084 2.9084 2.9318 2.9318 2.9704 2.9704 2.9919 2.9919 3.0683 3.0683 3.0835 3.0835 3.1167 3.1167 3.1722 3.1722 3.4819 3.4819 3.4905 3.4905 3.5184 3.5184 3.5446 3.5446 3.5913 3.5913 3.6225 3.6225 3.6828 3.6828 3.7799 3.7799 3.8339 3.8339 3.9635 3.9635 4.0489 4.0489 4.0813 4.0813 4.1170 4.1170 4.1723 4.1723 4.2227 4.2227 4.2529 4.2529 4.3103 4.3103 4.3376 4.3376 4.4155 4.4155 4.4545 4.4545 4.4820 4.4820 4.5132 4.5132 4.5746 4.5746 4.6328 4.6328 4.6348 4.6348 4.6610 4.6610 4.6669 4.6669 4.7634 4.7634 4.7990 4.7990 4.8085 4.8085 4.8360 4.8360 4.8705 4.8705 4.8735 4.8735 4.9145 4.9145 4.9452 4.9452 4.9519 4.9519 5.1120 5.1120 5.1594 5.1594 5.1858 5.1858 5.4999 5.4999 5.5928 5.5928 5.7356 5.7356 5.7886 5.7886 5.8253 5.8253 5.8497 5.8497 6.0118 6.0118 6.2536 6.2536 6.3295 6.3295 6.3633 6.3633 6.6422 6.6422 6.6456 6.6456 7.0369 7.0369 7.6342 7.6342 7.7474 7.7474 7.9240 7.9240 8.0477 8.0477 8.1915 8.1915 9.4784 9.4784 9.6997 9.6997 9.7842 9.7842 10.7376 10.7376 11.2616 11.2616 11.3056 11.3056 11.3179 11.3179 11.6286 11.6286 12.2131 12.2131 12.3098 12.3098 12.3587 12.3587 12.6910 12.6910 12.7876 12.7876 13.5687 13.5687 13.8631 13.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9873 0.9873 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 14625 PWs) bands (ev): -18.5889 -18.5889 -18.5721 -18.5721 -5.0206 -5.0206 -4.7530 -4.7530 -4.4866 -4.4866 -4.4732 -4.4732 -4.3126 -4.3126 -4.1830 -4.1830 -3.3398 -3.3398 -3.2204 -3.2204 -2.5289 -2.5289 -2.4483 -2.4483 -2.3751 -2.3751 -2.3554 -2.3554 2.5144 2.5144 2.5630 2.5630 2.5778 2.5778 2.8447 2.8447 2.8689 2.8689 2.9467 2.9467 3.0287 3.0287 3.0420 3.0420 3.1171 3.1171 3.1927 3.1927 3.2459 3.2459 3.3007 3.3007 3.3395 3.3395 3.4437 3.4437 3.5108 3.5108 3.5837 3.5837 3.5971 3.5971 3.6976 3.6976 3.7144 3.7144 3.7941 3.7941 3.8180 3.8180 3.8409 3.8409 3.9099 3.9099 3.9170 3.9170 3.9791 3.9791 4.0735 4.0735 4.1221 4.1221 4.1665 4.1665 4.2387 4.2387 4.2938 4.2938 4.3646 4.3646 4.3979 4.3979 4.4557 4.4557 4.5139 4.5139 4.5795 4.5795 4.6180 4.6180 4.6340 4.6340 4.6544 4.6544 4.7178 4.7178 4.7314 4.7314 4.7487 4.7487 4.7674 4.7674 4.8346 4.8346 4.8648 4.8648 4.9253 4.9253 4.9664 4.9664 4.9955 4.9955 5.0458 5.0458 5.1065 5.1065 5.1413 5.1413 5.2965 5.2965 5.3541 5.3541 5.4267 5.4267 5.4510 5.4510 5.8606 5.8606 5.9357 5.9357 5.9571 5.9571 6.0830 6.0830 6.3822 6.3822 6.5177 6.5177 6.5226 6.5226 6.6794 6.6794 6.9318 6.9318 7.2768 7.2768 7.3642 7.3642 7.3812 7.3812 7.6558 7.6558 7.8619 7.8619 8.6631 8.6631 9.6623 9.6623 9.8823 9.8823 10.7291 10.7291 10.9922 10.9922 11.2609 11.2609 11.4449 11.4449 11.9154 11.9154 12.2175 12.2175 12.2785 12.2785 12.3278 12.3278 12.5368 12.5368 12.6177 12.6177 12.6376 12.6376 12.7994 12.7994 13.6342 13.6342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1824 ( 14600 PWs) bands (ev): -18.5889 -18.5889 -18.5721 -18.5721 -5.0196 -5.0196 -4.7528 -4.7528 -4.5137 -4.5137 -4.4468 -4.4468 -4.3121 -4.3121 -4.1839 -4.1839 -3.3397 -3.3397 -3.2205 -3.2205 -2.5288 -2.5288 -2.4483 -2.4483 -2.3752 -2.3752 -2.3556 -2.3556 2.5193 2.5193 2.5550 2.5550 2.6355 2.6355 2.8426 2.8426 2.8619 2.8619 2.9372 2.9372 3.0177 3.0177 3.0291 3.0291 3.1262 3.1262 3.1894 3.1894 3.2176 3.2176 3.2634 3.2634 3.3519 3.3519 3.4416 3.4416 3.5090 3.5090 3.5827 3.5827 3.6017 3.6017 3.6948 3.6948 3.7260 3.7260 3.7837 3.7837 3.8235 3.8235 3.8451 3.8451 3.9049 3.9049 3.9342 3.9342 3.9756 3.9756 4.0531 4.0531 4.1141 4.1141 4.1784 4.1784 4.2424 4.2424 4.3252 4.3252 4.3840 4.3840 4.4166 4.4166 4.4573 4.4573 4.5134 4.5134 4.5821 4.5821 4.6310 4.6310 4.6395 4.6395 4.6640 4.6640 4.7181 4.7181 4.7279 4.7279 4.7490 4.7490 4.7670 4.7670 4.8374 4.8374 4.8678 4.8678 4.9175 4.9175 4.9744 4.9744 4.9876 4.9876 5.0374 5.0374 5.1169 5.1169 5.1356 5.1356 5.2083 5.2083 5.2961 5.2961 5.3947 5.3947 5.4709 5.4709 5.9081 5.9081 5.9475 5.9475 6.0148 6.0148 6.0986 6.0986 6.3217 6.3217 6.3652 6.3652 6.5662 6.5662 6.8796 6.8796 6.9987 6.9987 7.1353 7.1353 7.2286 7.2286 7.3648 7.3648 7.6610 7.6610 8.0040 8.0040 8.8605 8.8605 9.8902 9.8902 9.9847 9.9847 10.3780 10.3780 10.8855 10.8855 11.0652 11.0652 11.4543 11.4543 11.6345 11.6345 11.9537 11.9537 12.2304 12.2304 12.4664 12.4664 12.5801 12.5801 12.7035 12.7035 12.7904 12.7904 13.0213 13.0213 13.0965 13.0965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 14596 PWs) bands (ev): -18.5804 -18.5804 -18.5804 -18.5804 -4.8677 -4.8677 -4.8677 -4.8677 -4.4291 -4.4291 -4.4291 -4.4291 -4.3237 -4.3237 -4.3237 -4.3237 -3.2696 -3.2696 -3.2696 -3.2696 -2.4438 -2.4438 -2.4438 -2.4438 -2.3982 -2.3982 -2.3982 -2.3982 2.4109 2.4109 2.4109 2.4109 2.7183 2.7183 2.7183 2.7183 2.9754 2.9754 2.9754 2.9754 3.0768 3.0768 3.0768 3.0768 3.2251 3.2251 3.2251 3.2251 3.4264 3.4264 3.4264 3.4264 3.4859 3.4859 3.4859 3.4859 3.5420 3.5420 3.5420 3.5420 3.5629 3.5629 3.5629 3.5629 3.6393 3.6393 3.6393 3.6393 3.7973 3.7973 3.7973 3.7973 3.8508 3.8508 3.8508 3.8508 3.9158 3.9158 3.9158 3.9158 4.0509 4.0509 4.0509 4.0509 4.2269 4.2269 4.2269 4.2269 4.3806 4.3806 4.3806 4.3806 4.4886 4.4886 4.4886 4.4886 4.5454 4.5454 4.5454 4.5454 4.6224 4.6224 4.6224 4.6224 4.7025 4.7025 4.7025 4.7025 4.8000 4.8000 4.8000 4.8000 4.8240 4.8240 4.8240 4.8240 4.9135 4.9135 4.9135 4.9135 4.9672 4.9672 4.9672 4.9672 5.1178 5.1178 5.1178 5.1178 5.2971 5.2971 5.2971 5.2971 5.5591 5.5591 5.5591 5.5591 5.7293 5.7293 5.7293 5.7293 6.1055 6.1055 6.1055 6.1055 6.6622 6.6622 6.6622 6.6622 6.8046 6.8046 6.8046 6.8046 7.0095 7.0095 7.0095 7.0095 7.2456 7.2456 7.2456 7.2456 7.5485 7.5485 7.5485 7.5485 9.8392 9.8392 9.8392 9.8392 10.8840 10.8840 10.8840 10.8840 11.0643 11.0643 11.0643 11.0643 11.9600 11.9600 11.9600 11.9600 12.2672 12.2672 12.2672 12.2672 12.3799 12.3799 12.3799 12.3799 12.6898 12.6898 12.6898 12.6898 13.5866 13.5866 13.5866 13.5866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1824 ( 14602 PWs) bands (ev): -18.5804 -18.5804 -18.5804 -18.5804 -4.8659 -4.8659 -4.8659 -4.8659 -4.4403 -4.4403 -4.4402 -4.4402 -4.3143 -4.3143 -4.3142 -4.3142 -3.2697 -3.2697 -3.2696 -3.2696 -2.4438 -2.4438 -2.4437 -2.4437 -2.3982 -2.3982 -2.3982 -2.3982 2.4256 2.4256 2.4256 2.4256 2.7091 2.7091 2.7093 2.7093 3.0124 3.0124 3.0165 3.0165 3.0586 3.0586 3.0701 3.0701 3.1929 3.1929 3.2032 3.2032 3.3952 3.3952 3.3993 3.3993 3.4952 3.4952 3.5023 3.5023 3.5339 3.5339 3.5412 3.5412 3.5555 3.5555 3.5578 3.5578 3.5964 3.5964 3.6135 3.6135 3.7912 3.7912 3.8001 3.8001 3.8545 3.8545 3.8585 3.8585 3.9304 3.9304 3.9393 3.9393 4.0660 4.0660 4.0760 4.0760 4.2439 4.2439 4.2518 4.2518 4.3759 4.3759 4.3808 4.3808 4.4929 4.4929 4.5014 4.5014 4.5500 4.5500 4.5524 4.5524 4.6217 4.6217 4.6220 4.6220 4.7020 4.7020 4.7093 4.7093 4.7999 4.7999 4.8051 4.8051 4.8191 4.8191 4.8308 4.8308 4.9087 4.9087 4.9109 4.9109 4.9563 4.9563 4.9619 4.9619 5.1311 5.1311 5.1359 5.1359 5.2982 5.2982 5.3171 5.3171 5.3962 5.3962 5.4230 5.4230 5.9181 5.9181 5.9193 5.9193 6.0682 6.0682 6.0705 6.0705 6.5495 6.5495 6.5532 6.5532 6.8109 6.8109 6.8215 6.8215 6.9260 6.9260 6.9349 6.9349 7.2305 7.2305 7.2424 7.2424 7.7341 7.7341 7.7425 7.7425 10.0189 10.0189 10.0258 10.0258 10.6755 10.6755 10.6799 10.6799 11.0925 11.0925 11.1000 11.1000 11.8558 11.8558 11.8723 11.8723 11.9659 11.9659 11.9864 11.9864 12.5632 12.5632 12.6147 12.6147 12.6835 12.6835 12.7257 12.7257 13.3129 13.3129 13.3281 13.3281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 14622 PWs) bands (ev): -18.5864 -18.5864 -18.5744 -18.5744 -4.9619 -4.9619 -4.7676 -4.7676 -4.4851 -4.4851 -4.4256 -4.4256 -4.3777 -4.3777 -4.2108 -4.2108 -3.3095 -3.3095 -3.2286 -3.2286 -2.4890 -2.4890 -2.4411 -2.4411 -2.4016 -2.4016 -2.3539 -2.3539 2.4609 2.4609 2.5710 2.5710 2.5728 2.5728 2.7890 2.7890 2.8729 2.8729 2.9044 2.9044 3.0130 3.0130 3.1122 3.1122 3.1378 3.1378 3.1701 3.1701 3.2165 3.2165 3.2799 3.2799 3.4257 3.4257 3.4622 3.4622 3.5437 3.5437 3.5736 3.5736 3.6546 3.6546 3.6913 3.6913 3.7080 3.7080 3.7529 3.7529 3.7765 3.7765 3.8001 3.8001 3.8395 3.8395 3.8979 3.8979 3.9361 3.9361 3.9656 3.9656 4.0940 4.0940 4.1620 4.1620 4.2733 4.2733 4.2987 4.2987 4.3467 4.3467 4.3654 4.3654 4.4297 4.4297 4.4614 4.4614 4.5074 4.5074 4.5516 4.5516 4.5981 4.5981 4.6545 4.6545 4.6881 4.6881 4.7111 4.7111 4.7313 4.7313 4.7606 4.7606 4.8153 4.8153 4.8837 4.8837 4.9072 4.9072 4.9453 4.9453 4.9748 4.9748 5.0312 5.0312 5.1304 5.1304 5.1769 5.1769 5.2305 5.2305 5.3162 5.3162 5.3534 5.3534 5.4627 5.4627 5.5795 5.5795 5.6977 5.6977 6.1352 6.1352 6.3207 6.3207 6.5910 6.5910 6.6349 6.6349 6.9051 6.9051 6.9853 6.9853 7.0397 7.0397 7.0621 7.0621 7.1350 7.1350 7.6623 7.6623 7.8851 7.8851 8.0280 8.0280 8.7817 8.7817 9.9656 9.9656 10.1145 10.1145 10.7426 10.7426 10.8754 10.8754 10.9018 10.9018 11.4218 11.4218 11.7585 11.7585 12.0338 12.0338 12.3129 12.3129 12.3373 12.3373 12.4574 12.4574 12.8937 12.8937 12.9383 12.9383 13.5749 13.5749 13.5882 13.5882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1824 ( 14592 PWs) bands (ev): -18.5864 -18.5864 -18.5744 -18.5744 -4.9597 -4.9597 -4.7676 -4.7676 -4.5083 -4.5083 -4.4041 -4.4041 -4.3757 -4.3757 -4.2131 -4.2131 -3.3094 -3.3094 -3.2288 -3.2288 -2.4888 -2.4888 -2.4411 -2.4411 -2.4018 -2.4018 -2.3540 -2.3540 2.4619 2.4619 2.5671 2.5671 2.5982 2.5982 2.7957 2.7957 2.8670 2.8670 2.9355 2.9355 3.0096 3.0096 3.0837 3.0837 3.1232 3.1232 3.1809 3.1809 3.2140 3.2140 3.2734 3.2734 3.3839 3.3839 3.4873 3.4873 3.5412 3.5412 3.5745 3.5745 3.6514 3.6514 3.6871 3.6871 3.7028 3.7028 3.7478 3.7478 3.7810 3.7810 3.7975 3.7975 3.8299 3.8299 3.9060 3.9060 3.9569 3.9569 3.9791 3.9791 4.0570 4.0570 4.1645 4.1645 4.2765 4.2765 4.3158 4.3158 4.3476 4.3476 4.3773 4.3773 4.4363 4.4363 4.4575 4.4575 4.5278 4.5278 4.5526 4.5526 4.6014 4.6014 4.6435 4.6435 4.6920 4.6920 4.6982 4.6982 4.7333 4.7333 4.7620 4.7620 4.8115 4.8115 4.8917 4.8917 4.9003 4.9003 4.9483 4.9483 4.9764 4.9764 5.0362 5.0362 5.1320 5.1320 5.1886 5.1886 5.2360 5.2360 5.3067 5.3067 5.3607 5.3607 5.3859 5.3859 5.6389 5.6389 5.7882 5.7882 5.8215 5.8215 6.2374 6.2374 6.5602 6.5602 6.7645 6.7645 6.9023 6.9023 6.9962 6.9962 7.0678 7.0678 7.2084 7.2084 7.2416 7.2416 7.7043 7.7043 7.8152 7.8152 8.0765 8.0765 8.9474 8.9474 10.0041 10.0041 10.1936 10.1936 10.2438 10.2438 10.5338 10.5338 11.0736 11.0736 11.5156 11.5156 11.6538 11.6538 11.8142 11.8142 12.1439 12.1439 12.5679 12.5679 12.6963 12.6963 12.8315 12.8315 13.0219 13.0219 13.6023 13.6023 13.7316 13.7316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9040 0.9040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.0000 ( 14604 PWs) bands (ev): -18.5803 -18.5803 -18.5803 -18.5803 -4.8420 -4.8420 -4.8418 -4.8418 -4.4655 -4.4655 -4.4652 -4.4652 -4.3047 -4.3047 -4.3046 -4.3046 -3.2611 -3.2611 -3.2610 -3.2610 -2.4481 -2.4481 -2.4477 -2.4477 -2.3830 -2.3830 -2.3826 -2.3826 2.3727 2.3727 2.3745 2.3745 2.6707 2.6707 2.6768 2.6768 2.9646 2.9646 2.9679 2.9679 3.0302 3.0302 3.0386 3.0386 3.1901 3.1901 3.2098 3.2098 3.3411 3.3411 3.3730 3.3730 3.4465 3.4465 3.4728 3.4728 3.5211 3.5211 3.5488 3.5488 3.6540 3.6540 3.6650 3.6650 3.7275 3.7275 3.7284 3.7284 3.7750 3.7750 3.8244 3.8244 3.8416 3.8416 3.8609 3.8609 3.9422 3.9422 3.9489 3.9489 3.9992 3.9992 4.0829 4.0829 4.1732 4.1732 4.2199 4.2199 4.3483 4.3483 4.3601 4.3601 4.3876 4.3876 4.4180 4.4180 4.5108 4.5108 4.5275 4.5275 4.5614 4.5614 4.6011 4.6011 4.6374 4.6374 4.6851 4.6851 4.7484 4.7484 4.7546 4.7546 4.8058 4.8058 4.8217 4.8217 4.8623 4.8623 4.8892 4.8892 5.0068 5.0068 5.0206 5.0206 5.1330 5.1330 5.1613 5.1613 5.2297 5.2297 5.2302 5.2302 5.3285 5.3285 5.3520 5.3520 5.5619 5.5619 5.6034 5.6034 6.1626 6.1626 6.1643 6.1643 6.9512 6.9512 6.9659 6.9659 7.0137 7.0137 7.0264 7.0264 7.3128 7.3128 7.3292 7.3292 7.5880 7.5880 7.6014 7.6014 7.6670 7.6670 7.6860 7.6860 9.6107 9.6107 9.6189 9.6189 10.5825 10.5825 10.5826 10.5826 10.9509 10.9509 10.9572 10.9572 11.7239 11.7239 11.7252 11.7252 12.2523 12.2523 12.2558 12.2558 12.6508 12.6508 12.6700 12.6700 12.9679 12.9679 13.0071 13.0071 13.2622 13.2622 13.3322 13.3322 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000 0.1824 ( 14620 PWs) bands (ev): -18.5803 -18.5803 -18.5803 -18.5803 -4.8406 -4.8406 -4.8404 -4.8404 -4.4703 -4.4703 -4.4701 -4.4701 -4.3016 -4.3016 -4.3013 -4.3013 -3.2610 -3.2610 -3.2609 -3.2609 -2.4479 -2.4479 -2.4475 -2.4475 -2.3829 -2.3829 -2.3825 -2.3825 2.3798 2.3798 2.3822 2.3822 2.6632 2.6632 2.6737 2.6737 2.9678 2.9678 2.9808 2.9808 3.0474 3.0474 3.0740 3.0740 3.1660 3.1660 3.1915 3.1915 3.3307 3.3307 3.3506 3.3506 3.4237 3.4237 3.4661 3.4661 3.5390 3.5390 3.5617 3.5617 3.6405 3.6405 3.6516 3.6516 3.7262 3.7262 3.7414 3.7414 3.7633 3.7633 3.8181 3.8181 3.8287 3.8287 3.8575 3.8575 3.9375 3.9375 3.9466 3.9466 3.9915 3.9915 4.0894 4.0894 4.1792 4.1792 4.2449 4.2449 4.3392 4.3392 4.3797 4.3797 4.4097 4.4097 4.4450 4.4450 4.5056 4.5056 4.5237 4.5237 4.5686 4.5686 4.6069 4.6069 4.6481 4.6481 4.6969 4.6969 4.7506 4.7506 4.7579 4.7579 4.7911 4.7911 4.8228 4.8228 4.8614 4.8614 4.8837 4.8837 5.0103 5.0103 5.0296 5.0296 5.1370 5.1370 5.1567 5.1567 5.2188 5.2188 5.2428 5.2428 5.3205 5.3205 5.3482 5.3482 5.5593 5.5593 5.6605 5.6605 5.9303 5.9303 5.9754 5.9754 6.9867 6.9867 6.9929 6.9929 7.1016 7.1016 7.1940 7.1940 7.2888 7.2888 7.4455 7.4455 7.5451 7.5451 7.5737 7.5737 7.7165 7.7165 7.8217 7.8217 9.7529 9.7529 9.7809 9.7809 10.1145 10.1145 10.1381 10.1381 11.1988 11.1988 11.2251 11.2251 11.6486 11.6486 11.7541 11.7541 11.9401 11.9401 12.0534 12.0534 12.5797 12.5797 12.6400 12.6400 12.8875 12.8875 12.9760 12.9760 13.4239 13.4239 13.4684 13.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.0000 ( 14676 PWs) bands (ev): -18.5802 -18.5802 -18.5802 -18.5802 -4.8138 -4.8138 -4.8138 -4.8138 -4.5021 -4.5021 -4.5021 -4.5021 -4.2851 -4.2851 -4.2851 -4.2851 -3.2558 -3.2558 -3.2558 -3.2558 -2.4582 -2.4582 -2.4582 -2.4582 -2.3598 -2.3598 -2.3598 -2.3598 2.2481 2.2481 2.2481 2.2481 2.6545 2.6545 2.6545 2.6545 2.9580 2.9580 2.9580 2.9580 3.0409 3.0409 3.0409 3.0409 3.2938 3.2938 3.2938 3.2938 3.3531 3.3531 3.3531 3.3531 3.3887 3.3887 3.3887 3.3887 3.5560 3.5560 3.5560 3.5560 3.5814 3.5814 3.5814 3.5814 3.8103 3.8103 3.8103 3.8103 3.8615 3.8615 3.8615 3.8615 3.9274 3.9274 3.9274 3.9274 3.9727 3.9727 3.9727 3.9727 4.0481 4.0481 4.0481 4.0481 4.2111 4.2111 4.2111 4.2111 4.2997 4.2997 4.2997 4.2997 4.3409 4.3409 4.3409 4.3409 4.4689 4.4689 4.4689 4.4689 4.5134 4.5134 4.5134 4.5134 4.5583 4.5583 4.5583 4.5583 4.6430 4.6430 4.6430 4.6430 4.8293 4.8293 4.8293 4.8293 4.8901 4.8901 4.8901 4.8901 4.9758 4.9758 4.9758 4.9758 5.1333 5.1333 5.1333 5.1333 5.1446 5.1446 5.1446 5.1446 5.3109 5.3109 5.3109 5.3109 5.4327 5.4327 5.4327 5.4327 6.1493 6.1493 6.1493 6.1493 7.1596 7.1596 7.1596 7.1596 7.2285 7.2285 7.2285 7.2285 7.6903 7.6903 7.6903 7.6903 7.9227 7.9227 7.9227 7.9227 8.0761 8.0761 8.0761 8.0761 9.0695 9.0695 9.0695 9.0695 10.2780 10.2780 10.2780 10.2780 11.2433 11.2433 11.2433 11.2433 11.8179 11.8179 11.8179 11.8179 12.2120 12.2120 12.2120 12.2120 12.4703 12.4703 12.4703 12.4703 12.5534 12.5534 12.5534 12.5534 13.1272 13.1272 13.1272 13.1272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9066 0.9066 0.9066 0.9066 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000 0.1824 ( 14560 PWs) bands (ev): -18.5802 -18.5802 -18.5802 -18.5802 -4.8138 -4.8138 -4.8138 -4.8138 -4.4994 -4.4994 -4.4994 -4.4994 -4.2885 -4.2885 -4.2885 -4.2885 -3.2554 -3.2554 -3.2554 -3.2554 -2.4577 -2.4577 -2.4576 -2.4576 -2.3597 -2.3597 -2.3596 -2.3596 2.2505 2.2505 2.2506 2.2506 2.6395 2.6395 2.6594 2.6594 2.9531 2.9531 2.9590 2.9590 3.0689 3.0689 3.0765 3.0765 3.2683 3.2683 3.2894 3.2894 3.3375 3.3375 3.3385 3.3385 3.3481 3.3481 3.3869 3.3869 3.5400 3.5400 3.5437 3.5437 3.6049 3.6049 3.6568 3.6568 3.7834 3.7834 3.7916 3.7916 3.8684 3.8684 3.8778 3.8778 3.9402 3.9402 3.9412 3.9412 3.9697 3.9697 3.9849 3.9849 4.0532 4.0532 4.0538 4.0538 4.1703 4.1703 4.1761 4.1761 4.2900 4.2900 4.3028 4.3028 4.3587 4.3587 4.3686 4.3686 4.4689 4.4689 4.4703 4.4703 4.5193 4.5193 4.5362 4.5362 4.5565 4.5565 4.5580 4.5580 4.6357 4.6357 4.6465 4.6465 4.8318 4.8318 4.8339 4.8339 4.8955 4.8955 4.9283 4.9283 4.9479 4.9479 4.9486 4.9486 5.1373 5.1373 5.1407 5.1407 5.1445 5.1445 5.1480 5.1480 5.3277 5.3277 5.3519 5.3519 5.4120 5.4120 5.4750 5.4750 5.9135 5.9135 5.9175 5.9175 7.0967 7.0967 7.1154 7.1154 7.5516 7.5516 7.5629 7.5629 7.7755 7.7755 7.7887 7.7887 7.9077 7.9077 7.9179 7.9179 7.9695 7.9695 7.9840 7.9840 9.2689 9.2689 9.3185 9.3185 9.9224 9.9224 9.9246 9.9246 11.2811 11.2811 11.2882 11.2882 11.4288 11.4288 11.6189 11.6189 12.1083 12.1083 12.1096 12.1096 12.3723 12.3723 12.5719 12.5719 12.7470 12.7470 12.7517 12.7517 13.2803 13.2803 13.3269 13.3269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.1070 ev ! total energy = -1086.66006676 Ry Harris-Foulkes estimate = -1086.66006676 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -439.63187357 Ry hartree contribution = 353.52314258 Ry xc contribution = -301.07494332 Ry ewald contribution = -699.47624747 Ry smearing contrib. (-TS) = -0.00014498 Ry convergence has been achieved in 10 iterations Writing output data file RbAg5Se3.save init_run : 6.22s CPU 6.40s WALL ( 1 calls) electrons : 206.78s CPU 210.38s WALL ( 1 calls) Called by init_run: wfcinit : 5.56s CPU 5.62s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 184.33s CPU 185.81s WALL ( 11 calls) sum_band : 19.96s CPU 21.10s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 2.48s CPU 3.50s WALL ( 11 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.50s CPU 0.50s WALL ( 276 calls) cegterg : 175.09s CPU 176.47s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.16s CPU 2.17s WALL ( 132 calls) addusdens : 1.26s CPU 2.30s WALL ( 11 calls) Called by *egterg: h_psi : 89.18s CPU 89.83s WALL ( 630 calls) s_psi : 16.01s CPU 16.02s WALL ( 630 calls) g_psi : 0.31s CPU 0.25s WALL ( 486 calls) cdiaghg : 46.08s CPU 46.63s WALL ( 606 calls) cegterg:over : 11.01s CPU 10.99s WALL ( 486 calls) cegterg:upda : 8.28s CPU 8.28s WALL ( 486 calls) cegterg:last : 3.39s CPU 3.41s WALL ( 132 calls) cdiaghg:chol : 3.11s CPU 3.18s WALL ( 606 calls) cdiaghg:inve : 2.42s CPU 2.44s WALL ( 606 calls) cdiaghg:para : 4.35s CPU 4.44s WALL ( 1212 calls) Called by h_psi: h_psi:vloc : 61.77s CPU 62.32s WALL ( 630 calls) h_psi:vnl : 26.80s CPU 26.86s WALL ( 630 calls) add_vuspsi : 14.13s CPU 14.11s WALL ( 630 calls) General routines calbec : 17.08s CPU 17.14s WALL ( 762 calls) fft : 0.22s CPU 0.19s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 68.44s CPU 69.15s WALL ( 344508 calls) interpolate : 0.09s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 22.15s CPU 22.16s WALL ( 344931 calls) PWSCF : 3m39.78s CPU 3m45.99s WALL This run was terminated on: 19: 3: 5 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=