Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:33:36 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 47 29 9 1887 931 162 Max 48 30 10 1892 965 165 Sum 3387 2137 665 136047 68589 11759 bravais-lattice index = 14 lattice parameter (alat) = 13.6884 a.u. unit-cell volume = 1934.6811 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 41.0000 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)= 13.688365 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.259225 celldm(5)= -0.259225 celldm(6)= -0.481551 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.481551 0.876418 0.000000 ) a(3) = ( -0.259225 -0.438209 0.860683 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.549453 0.580934 ) b(2) = ( 0.000000 1.141008 0.580934 ) b(3) = ( 0.000000 0.000000 1.161868 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 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 atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.2592247 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4382091 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2592247 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4382091 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 0.2904670), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5809339), wk = 0.0156250 k( 4) = ( 0.0000000 0.2852519 0.1452335), wk = 0.0625000 k( 5) = ( 0.0000000 0.2852519 0.4357005), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5705039 -0.2904670), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5705039 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1373632 0.1452335), wk = 0.0625000 k( 9) = ( 0.2500000 0.1373632 0.4357005), wk = 0.0625000 k( 10) = ( 0.2500000 0.4226152 0.2904670), wk = 0.0625000 k( 11) = ( 0.2500000 0.4226152 0.5809339), wk = 0.0312500 k( 12) = ( 0.2500000 0.4226152 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4331406 -0.1452335), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4331406 -0.7261674), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1478887 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1478887 0.2904670), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1478887 -0.5809339), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2747265 -0.2904670), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2747265 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0105254 -0.1452335), wk = 0.0625000 k( 21) = ( -0.5000000 0.0105254 -0.7261674), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8452304 -0.5809339), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8452304 -0.2904670), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8452304 -1.1618679), 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: 136047 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 68589 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 248, 82) NL pseudopotentials 0.51 Mb ( 124, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1889) G-vector shells 0.01 Mb ( 920) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.24 Mb ( 248, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 67.94757, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 61.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 5.4 total cpu time spent up to now is 32.4 secs total energy = -513.24936071 Ry Harris-Foulkes estimate = -513.35377411 Ry estimated scf accuracy < 0.17021057 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 3.2 total cpu time spent up to now is 43.1 secs total energy = -513.28061978 Ry Harris-Foulkes estimate = -513.33898105 Ry estimated scf accuracy < 0.10421805 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 2.4 total cpu time spent up to now is 52.9 secs total energy = -513.30729011 Ry Harris-Foulkes estimate = -513.30988207 Ry estimated scf accuracy < 0.00577943 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.50E-06, avg # of iterations = 6.6 total cpu time spent up to now is 65.6 secs total energy = -513.30869750 Ry Harris-Foulkes estimate = -513.30876310 Ry estimated scf accuracy < 0.00030955 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 3.0 total cpu time spent up to now is 75.6 secs total energy = -513.30875832 Ry Harris-Foulkes estimate = -513.30875808 Ry estimated scf accuracy < 0.00000555 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-09, avg # of iterations = 3.6 total cpu time spent up to now is 87.4 secs total energy = -513.30876092 Ry Harris-Foulkes estimate = -513.30876097 Ry estimated scf accuracy < 0.00000054 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-10, avg # of iterations = 2.1 total cpu time spent up to now is 96.7 secs total energy = -513.30876105 Ry Harris-Foulkes estimate = -513.30876104 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 3.3 total cpu time spent up to now is 108.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8519 PWs) bands (ev): -21.4001 -21.4001 -21.3327 -21.3327 -9.5362 -9.5362 -9.5114 -9.5114 -9.5039 -9.5039 -9.4985 -9.4985 -8.7566 -8.7566 -8.6815 -8.6815 -8.6720 -8.6720 -8.6214 -8.6214 -8.6208 -8.6208 -8.6173 -8.6173 -6.2880 -6.2880 -6.0661 -6.0661 -5.7663 -5.7663 -5.4536 -5.4536 -5.3169 -5.3169 -5.1563 -5.1563 -5.0190 -5.0190 -4.7603 -4.7603 -4.3937 -4.3937 -4.3848 -4.3848 0.2811 0.2811 0.8319 0.8319 1.7552 1.7552 2.6262 2.6262 2.6601 2.6601 2.7903 2.7903 3.0584 3.0584 4.2862 4.2862 4.3462 4.3462 4.6153 4.6153 5.1669 5.1669 5.3434 5.3434 6.9420 6.9420 8.0114 8.0114 8.7478 8.7478 8.9568 8.9568 9.5477 9.5477 9.5610 9.5610 10.2253 10.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2905 ( 8580 PWs) bands (ev): -21.4000 -21.4000 -21.3328 -21.3328 -9.5360 -9.5360 -9.5115 -9.5115 -9.5040 -9.5040 -9.4980 -9.4980 -8.7564 -8.7564 -8.6815 -8.6815 -8.6710 -8.6710 -8.6216 -8.6216 -8.6209 -8.6209 -8.6176 -8.6176 -6.2966 -6.2966 -6.1470 -6.1470 -5.7070 -5.7070 -5.4632 -5.4632 -5.2244 -5.2244 -5.1523 -5.1523 -5.0127 -5.0127 -4.7162 -4.7162 -4.5288 -4.5288 -4.3717 -4.3717 0.1991 0.1991 0.7192 0.7192 1.9995 1.9995 2.5476 2.5476 2.9398 2.9398 3.0241 3.0241 3.4065 3.4065 4.0420 4.0420 4.2963 4.2963 4.4116 4.4116 4.7328 4.7328 5.2175 5.2175 7.3255 7.3255 7.6119 7.6119 8.3831 8.3831 9.4085 9.4085 9.4556 9.4556 9.6563 9.6563 9.9859 9.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5809 ( 8584 PWs) bands (ev): -21.4000 -21.4000 -21.3328 -21.3328 -9.5358 -9.5358 -9.5115 -9.5115 -9.5041 -9.5041 -9.4975 -9.4975 -8.7563 -8.7563 -8.6815 -8.6815 -8.6701 -8.6701 -8.6218 -8.6218 -8.6210 -8.6210 -8.6179 -8.6179 -6.3050 -6.3050 -6.2081 -6.2081 -5.6724 -5.6724 -5.4719 -5.4719 -5.1482 -5.1482 -5.0959 -5.0959 -4.9343 -4.9343 -4.7675 -4.7675 -4.6777 -4.6777 -4.3547 -4.3547 0.1282 0.1282 0.6630 0.6630 2.2991 2.2991 2.5100 2.5100 3.0264 3.0264 3.3863 3.3863 3.6383 3.6383 3.9097 3.9097 4.2176 4.2176 4.3026 4.3026 4.3407 4.3407 5.1028 5.1028 7.2060 7.2060 7.5998 7.5998 7.9374 7.9374 9.3454 9.3455 9.5871 9.5871 9.6022 9.6022 9.9158 9.9159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2853 0.1452 ( 8545 PWs) bands (ev): -21.3903 -21.3903 -21.3427 -21.3427 -9.5358 -9.5358 -9.5234 -9.5234 -9.4929 -9.4929 -9.4911 -9.4911 -8.7502 -8.7502 -8.6855 -8.6855 -8.6670 -8.6670 -8.6355 -8.6355 -8.6216 -8.6216 -8.6175 -8.6175 -6.2411 -6.2411 -6.1109 -6.1109 -5.6568 -5.6568 -5.4512 -5.4512 -5.2689 -5.2689 -5.2239 -5.2239 -5.0657 -5.0657 -4.8173 -4.8173 -4.4386 -4.4386 -4.3977 -4.3977 0.1599 0.1599 0.7476 0.7476 2.1523 2.1523 2.5856 2.5856 2.8115 2.8115 3.4058 3.4058 3.5846 3.5846 3.7880 3.7880 4.1480 4.1480 4.4503 4.4503 4.6960 4.6960 5.0671 5.0671 7.2055 7.2055 7.8345 7.8345 8.8953 8.8953 9.1189 9.1189 9.2323 9.2324 9.5774 9.5774 9.8291 9.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2853 0.4357 ( 8577 PWs) bands (ev): -21.3902 -21.3902 -21.3428 -21.3428 -9.5354 -9.5354 -9.5236 -9.5236 -9.4924 -9.4924 -9.4912 -9.4912 -8.7501 -8.7501 -8.6846 -8.6846 -8.6670 -8.6670 -8.6354 -8.6354 -8.6222 -8.6222 -8.6176 -8.6176 -6.2508 -6.2508 -6.1632 -6.1632 -5.6331 -5.6331 -5.4724 -5.4724 -5.2331 -5.2331 -5.1909 -5.1909 -4.9893 -4.9893 -4.7628 -4.7628 -4.5863 -4.5863 -4.4071 -4.4071 0.2152 0.2152 0.5891 0.5891 2.1980 2.1980 2.6540 2.6540 3.0192 3.0192 3.5295 3.5295 3.7833 3.7833 3.9555 3.9555 4.1823 4.1823 4.2745 4.2745 4.5233 4.5233 4.8796 4.8796 6.8101 6.8101 7.8220 7.8220 8.5409 8.5409 8.8784 8.8784 8.9510 8.9510 9.7065 9.7065 9.8725 9.8726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5705-0.2905 ( 8578 PWs) bands (ev): -21.3666 -21.3666 -21.3666 -21.3666 -9.5322 -9.5322 -9.5322 -9.5322 -9.4859 -9.4859 -9.4859 -9.4859 -8.7233 -8.7233 -8.7233 -8.7233 -8.6380 -8.6380 -8.6380 -8.6380 -8.6313 -8.6313 -8.6313 -8.6313 -6.1623 -6.1623 -6.1623 -6.1623 -5.4876 -5.4876 -5.4875 -5.4875 -5.3161 -5.3161 -5.3161 -5.3161 -4.9499 -4.9499 -4.9498 -4.9498 -4.4557 -4.4557 -4.4555 -4.4555 0.3982 0.3982 0.3983 0.3983 2.4068 2.4068 2.4068 2.4068 3.4910 3.4910 3.4910 3.4910 3.9406 3.9406 3.9406 3.9406 4.1651 4.1651 4.1651 4.1651 4.5999 4.5999 4.5999 4.5999 7.0751 7.0751 7.0752 7.0752 8.9672 8.9673 8.9673 8.9673 9.1802 9.1802 9.1802 9.1803 10.1790 10.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5705 0.0000 ( 8570 PWs) bands (ev): -21.3667 -21.3667 -21.3665 -21.3665 -9.5325 -9.5325 -9.5320 -9.5320 -9.4861 -9.4861 -9.4857 -9.4857 -8.7234 -8.7234 -8.7232 -8.7232 -8.6380 -8.6380 -8.6380 -8.6380 -8.6317 -8.6317 -8.6309 -8.6309 -6.1686 -6.1686 -6.1570 -6.1570 -5.5195 -5.5195 -5.4613 -5.4613 -5.3323 -5.3323 -5.2748 -5.2748 -4.9895 -4.9895 -4.9285 -4.9285 -4.4818 -4.4818 -4.4307 -4.4307 0.2516 0.2516 0.5866 0.5866 2.3851 2.3851 2.4278 2.4278 3.1932 3.1932 3.5560 3.5560 3.8404 3.8404 3.9783 3.9783 4.1816 4.1816 4.3744 4.3744 4.5817 4.5817 4.7294 4.7294 6.8051 6.8051 7.5025 7.5025 8.5795 8.5795 8.8028 8.8028 8.9733 8.9733 9.7323 9.7323 9.7500 9.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1374 0.1452 ( 8545 PWs) bands (ev): -21.3903 -21.3903 -21.3427 -21.3427 -9.5358 -9.5358 -9.5234 -9.5234 -9.4929 -9.4929 -9.4911 -9.4911 -8.7502 -8.7502 -8.6855 -8.6855 -8.6670 -8.6670 -8.6355 -8.6355 -8.6216 -8.6216 -8.6175 -8.6175 -6.2411 -6.2411 -6.1109 -6.1109 -5.6568 -5.6568 -5.4512 -5.4512 -5.2689 -5.2689 -5.2239 -5.2239 -5.0657 -5.0657 -4.8173 -4.8173 -4.4386 -4.4386 -4.3977 -4.3977 0.1599 0.1599 0.7476 0.7476 2.1523 2.1523 2.5856 2.5856 2.8115 2.8115 3.4058 3.4058 3.5846 3.5846 3.7880 3.7880 4.1480 4.1480 4.4503 4.4503 4.6960 4.6960 5.0671 5.0671 7.2055 7.2055 7.8345 7.8345 8.8953 8.8953 9.1189 9.1189 9.2324 9.2324 9.5774 9.5774 9.8292 9.8292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1374 0.4357 ( 8577 PWs) bands (ev): -21.3902 -21.3902 -21.3428 -21.3428 -9.5354 -9.5354 -9.5236 -9.5236 -9.4924 -9.4924 -9.4912 -9.4912 -8.7501 -8.7501 -8.6846 -8.6846 -8.6670 -8.6670 -8.6354 -8.6354 -8.6222 -8.6222 -8.6176 -8.6176 -6.2508 -6.2508 -6.1632 -6.1632 -5.6331 -5.6331 -5.4724 -5.4724 -5.2331 -5.2331 -5.1909 -5.1909 -4.9893 -4.9893 -4.7628 -4.7628 -4.5863 -4.5863 -4.4071 -4.4071 0.2152 0.2152 0.5891 0.5891 2.1980 2.1980 2.6539 2.6539 3.0192 3.0192 3.5295 3.5295 3.7833 3.7833 3.9555 3.9555 4.1823 4.1823 4.2745 4.2745 4.5233 4.5233 4.8796 4.8796 6.8101 6.8101 7.8220 7.8220 8.5409 8.5409 8.8784 8.8784 8.9510 8.9510 9.7065 9.7065 9.8726 9.8726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4226 0.2905 ( 8570 PWs) bands (ev): -21.3667 -21.3667 -21.3665 -21.3665 -9.5325 -9.5325 -9.5320 -9.5320 -9.4861 -9.4861 -9.4857 -9.4857 -8.7234 -8.7234 -8.7232 -8.7232 -8.6380 -8.6380 -8.6380 -8.6380 -8.6317 -8.6317 -8.6309 -8.6309 -6.1686 -6.1686 -6.1570 -6.1570 -5.5195 -5.5195 -5.4613 -5.4613 -5.3322 -5.3322 -5.2748 -5.2748 -4.9895 -4.9895 -4.9285 -4.9285 -4.4818 -4.4818 -4.4308 -4.4308 0.2516 0.2516 0.5866 0.5866 2.3851 2.3851 2.4279 2.4279 3.1932 3.1932 3.5560 3.5560 3.8404 3.8404 3.9783 3.9783 4.1816 4.1816 4.3744 4.3744 4.5817 4.5817 4.7294 4.7294 6.8051 6.8051 7.5026 7.5026 8.5795 8.5795 8.8028 8.8028 8.9733 8.9733 9.7323 9.7323 9.7500 9.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4226 0.5809 ( 8588 PWs) bands (ev): -21.3666 -21.3666 -21.3666 -21.3666 -9.5322 -9.5322 -9.5322 -9.5322 -9.4859 -9.4859 -9.4859 -9.4859 -8.7232 -8.7232 -8.7232 -8.7232 -8.6381 -8.6381 -8.6381 -8.6381 -8.6315 -8.6315 -8.6315 -8.6315 -6.1679 -6.1679 -6.1679 -6.1679 -5.5247 -5.5247 -5.5246 -5.5246 -5.2895 -5.2895 -5.2895 -5.2895 -4.8580 -4.8580 -4.8579 -4.8579 -4.5355 -4.5355 -4.5353 -4.5353 0.4451 0.4451 0.4452 0.4452 2.3511 2.3511 2.3512 2.3512 3.2572 3.2572 3.2572 3.2572 4.0626 4.0626 4.0626 4.0626 4.3362 4.3362 4.3363 4.3363 4.5762 4.5762 4.5763 4.5763 7.2908 7.2908 7.2909 7.2909 8.3132 8.3132 8.3132 8.3132 9.4865 9.4865 9.4865 9.4865 9.5782 9.5782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4226 0.0000 ( 8574 PWs) bands (ev): -21.3667 -21.3667 -21.3665 -21.3665 -9.5327 -9.5327 -9.5318 -9.5318 -9.4863 -9.4863 -9.4854 -9.4854 -8.7235 -8.7235 -8.7232 -8.7232 -8.6380 -8.6380 -8.6379 -8.6379 -8.6319 -8.6319 -8.6304 -8.6304 -6.1696 -6.1696 -6.1478 -6.1478 -5.5093 -5.5093 -5.3971 -5.3971 -5.3575 -5.3575 -5.2155 -5.2155 -5.0856 -5.0856 -5.0613 -5.0613 -4.4357 -4.4357 -4.3601 -4.3601 0.1002 0.1002 0.7674 0.7674 2.4485 2.4485 2.5452 2.5452 2.8834 2.8834 3.5663 3.5663 3.5922 3.5922 4.0021 4.0021 4.3527 4.3527 4.3845 4.3845 4.7574 4.7574 4.8698 4.8698 6.4546 6.4546 7.9988 7.9988 8.7096 8.7096 8.8207 8.8207 8.9512 8.9512 9.4948 9.4948 9.5533 9.5533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4331-0.1452 ( 8577 PWs) bands (ev): -21.3902 -21.3902 -21.3428 -21.3428 -9.5354 -9.5354 -9.5236 -9.5236 -9.4924 -9.4924 -9.4912 -9.4912 -8.7501 -8.7501 -8.6846 -8.6846 -8.6670 -8.6670 -8.6354 -8.6354 -8.6222 -8.6222 -8.6176 -8.6176 -6.2508 -6.2508 -6.1632 -6.1632 -5.6331 -5.6331 -5.4724 -5.4724 -5.2331 -5.2331 -5.1909 -5.1909 -4.9892 -4.9892 -4.7628 -4.7628 -4.5862 -4.5862 -4.4072 -4.4072 0.2152 0.2152 0.5891 0.5891 2.1980 2.1980 2.6539 2.6539 3.0192 3.0192 3.5294 3.5294 3.7834 3.7834 3.9555 3.9555 4.1824 4.1824 4.2744 4.2744 4.5234 4.5234 4.8796 4.8796 6.8101 6.8101 7.8220 7.8220 8.5409 8.5409 8.8784 8.8784 8.9510 8.9510 9.7065 9.7066 9.8725 9.8726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4331-0.7262 ( 8577 PWs) bands (ev): -21.3901 -21.3901 -21.3428 -21.3428 -9.5350 -9.5350 -9.5238 -9.5238 -9.4917 -9.4917 -9.4913 -9.4913 -8.7500 -8.7500 -8.6838 -8.6838 -8.6670 -8.6670 -8.6350 -8.6350 -8.6224 -8.6224 -8.6175 -8.6175 -6.2657 -6.2657 -6.1575 -6.1575 -5.5784 -5.5784 -5.4909 -5.4909 -5.2660 -5.2660 -5.1785 -5.1785 -5.0840 -5.0840 -4.7852 -4.7852 -4.4849 -4.4849 -4.3968 -4.3968 0.2222 0.2222 0.3812 0.3812 2.3991 2.3991 2.8826 2.8826 3.2779 3.2779 3.4866 3.4866 3.6896 3.6896 3.9624 3.9624 4.2280 4.2280 4.3313 4.3313 4.5273 4.5273 4.7866 4.7866 6.8516 6.8516 7.2403 7.2403 8.5054 8.5054 8.6451 8.6451 8.9872 8.9872 9.3457 9.3457 9.7727 9.7727 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1479 0.0000 ( 8580 PWs) bands (ev): -21.4000 -21.4000 -21.3328 -21.3328 -9.5360 -9.5360 -9.5115 -9.5115 -9.5040 -9.5040 -9.4980 -9.4980 -8.7564 -8.7564 -8.6815 -8.6815 -8.6710 -8.6710 -8.6216 -8.6216 -8.6209 -8.6209 -8.6176 -8.6176 -6.2966 -6.2966 -6.1470 -6.1470 -5.7070 -5.7070 -5.4632 -5.4632 -5.2244 -5.2244 -5.1523 -5.1523 -5.0126 -5.0126 -4.7162 -4.7162 -4.5286 -4.5286 -4.3718 -4.3718 0.1991 0.1991 0.7192 0.7192 1.9995 1.9995 2.5474 2.5474 2.9398 2.9398 3.0242 3.0242 3.4065 3.4065 4.0420 4.0420 4.2963 4.2963 4.4117 4.4117 4.7329 4.7329 5.2175 5.2175 7.3255 7.3255 7.6119 7.6119 8.3832 8.3832 9.4086 9.4086 9.4556 9.4556 9.6563 9.6563 9.9859 9.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1479 0.2905 ( 8589 PWs) bands (ev): -21.4000 -21.4000 -21.3328 -21.3328 -9.5358 -9.5358 -9.5115 -9.5115 -9.5041 -9.5041 -9.4974 -9.4974 -8.7563 -8.7563 -8.6815 -8.6815 -8.6699 -8.6699 -8.6218 -8.6218 -8.6208 -8.6208 -8.6179 -8.6179 -6.3080 -6.3080 -6.1597 -6.1597 -5.6971 -5.6971 -5.4766 -5.4766 -5.2369 -5.2369 -5.1482 -5.1482 -4.9776 -4.9776 -4.6815 -4.6815 -4.5357 -4.5357 -4.4014 -4.4014 0.0836 0.0836 0.6164 0.6164 2.2324 2.2324 2.8922 2.8922 3.0209 3.0209 3.2345 3.2345 3.5300 3.5300 3.8438 3.8438 4.2056 4.2056 4.3517 4.3517 4.6151 4.6151 4.8895 4.8895 7.2168 7.2168 7.6002 7.6002 8.5471 8.5471 9.0686 9.0686 9.3885 9.3885 9.5037 9.5037 9.7784 9.7784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1479-0.5809 ( 8582 PWs) bands (ev): -21.3999 -21.3999 -21.3329 -21.3329 -9.5355 -9.5355 -9.5115 -9.5115 -9.5041 -9.5041 -9.4969 -9.4969 -8.7561 -8.7561 -8.6816 -8.6816 -8.6689 -8.6689 -8.6218 -8.6218 -8.6209 -8.6209 -8.6181 -8.6181 -6.3193 -6.3193 -6.1819 -6.1819 -5.6626 -5.6626 -5.4888 -5.4888 -5.2117 -5.2117 -5.1440 -5.1440 -5.0149 -5.0149 -4.6507 -4.6507 -4.5678 -4.5678 -4.3839 -4.3839 -0.0148 -0.0148 0.5600 0.5600 2.5434 2.5434 2.8977 2.8977 3.1421 3.1421 3.5263 3.5263 3.6968 3.6968 3.8224 3.8224 4.0520 4.0520 4.2539 4.2539 4.5616 4.5616 4.6375 4.6375 6.7923 6.7923 7.9165 7.9165 8.2929 8.2929 8.7308 8.7308 9.3947 9.3947 9.5941 9.5941 9.6729 9.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2747-0.2905 ( 8578 PWs) bands (ev): -21.3666 -21.3666 -21.3666 -21.3666 -9.5322 -9.5322 -9.5322 -9.5322 -9.4859 -9.4859 -9.4859 -9.4859 -8.7233 -8.7233 -8.7233 -8.7233 -8.6380 -8.6380 -8.6380 -8.6380 -8.6313 -8.6313 -8.6313 -8.6313 -6.1623 -6.1623 -6.1623 -6.1623 -5.4876 -5.4876 -5.4875 -5.4875 -5.3161 -5.3161 -5.3161 -5.3161 -4.9499 -4.9499 -4.9498 -4.9498 -4.4557 -4.4557 -4.4555 -4.4555 0.3982 0.3982 0.3983 0.3983 2.4068 2.4068 2.4068 2.4068 3.4910 3.4910 3.4910 3.4910 3.9406 3.9406 3.9406 3.9406 4.1651 4.1651 4.1651 4.1651 4.5999 4.5999 4.5999 4.5999 7.0751 7.0751 7.0752 7.0752 8.9673 8.9673 8.9673 8.9673 9.1802 9.1802 9.1802 9.1803 10.1790 10.1790 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2747 0.0000 ( 8570 PWs) bands (ev): -21.3667 -21.3667 -21.3665 -21.3665 -9.5325 -9.5325 -9.5320 -9.5320 -9.4861 -9.4861 -9.4857 -9.4857 -8.7234 -8.7234 -8.7232 -8.7232 -8.6380 -8.6380 -8.6380 -8.6380 -8.6317 -8.6317 -8.6309 -8.6309 -6.1686 -6.1686 -6.1570 -6.1570 -5.5195 -5.5195 -5.4613 -5.4613 -5.3323 -5.3323 -5.2748 -5.2748 -4.9895 -4.9895 -4.9285 -4.9285 -4.4818 -4.4818 -4.4307 -4.4307 0.2516 0.2516 0.5866 0.5866 2.3851 2.3851 2.4278 2.4278 3.1932 3.1932 3.5560 3.5560 3.8404 3.8404 3.9783 3.9783 4.1816 4.1816 4.3744 4.3744 4.5817 4.5817 4.7294 4.7294 6.8051 6.8051 7.5025 7.5025 8.5795 8.5795 8.8028 8.8028 8.9733 8.9733 9.7323 9.7323 9.7500 9.7500 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0105-0.1452 ( 8577 PWs) bands (ev): -21.3902 -21.3902 -21.3428 -21.3428 -9.5354 -9.5354 -9.5236 -9.5236 -9.4924 -9.4924 -9.4912 -9.4912 -8.7501 -8.7501 -8.6846 -8.6846 -8.6670 -8.6670 -8.6354 -8.6354 -8.6222 -8.6222 -8.6176 -8.6176 -6.2508 -6.2508 -6.1632 -6.1632 -5.6331 -5.6331 -5.4724 -5.4724 -5.2331 -5.2331 -5.1909 -5.1909 -4.9892 -4.9892 -4.7628 -4.7628 -4.5862 -4.5862 -4.4072 -4.4072 0.2152 0.2152 0.5891 0.5891 2.1980 2.1980 2.6539 2.6539 3.0192 3.0192 3.5294 3.5294 3.7834 3.7834 3.9555 3.9555 4.1824 4.1824 4.2744 4.2744 4.5234 4.5234 4.8796 4.8796 6.8101 6.8101 7.8220 7.8220 8.5409 8.5409 8.8784 8.8784 8.9510 8.9510 9.7065 9.7066 9.8725 9.8726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0105-0.7262 ( 8577 PWs) bands (ev): -21.3901 -21.3901 -21.3428 -21.3428 -9.5350 -9.5350 -9.5238 -9.5238 -9.4917 -9.4917 -9.4913 -9.4913 -8.7500 -8.7500 -8.6838 -8.6838 -8.6670 -8.6670 -8.6350 -8.6350 -8.6224 -8.6224 -8.6175 -8.6175 -6.2657 -6.2657 -6.1575 -6.1575 -5.5784 -5.5784 -5.4909 -5.4909 -5.2660 -5.2660 -5.1785 -5.1785 -5.0840 -5.0840 -4.7852 -4.7852 -4.4849 -4.4849 -4.3968 -4.3968 0.2222 0.2222 0.3812 0.3812 2.3991 2.3991 2.8826 2.8826 3.2779 3.2779 3.4866 3.4866 3.6896 3.6896 3.9624 3.9624 4.2280 4.2280 4.3313 4.3313 4.5273 4.5273 4.7866 4.7866 6.8516 6.8516 7.2403 7.2403 8.5054 8.5054 8.6451 8.6451 8.9872 8.9872 9.3457 9.3457 9.7727 9.7728 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8452-0.5809 ( 8584 PWs) bands (ev): -21.4000 -21.4000 -21.3328 -21.3328 -9.5358 -9.5358 -9.5115 -9.5115 -9.5041 -9.5041 -9.4975 -9.4975 -8.7563 -8.7563 -8.6815 -8.6815 -8.6701 -8.6701 -8.6218 -8.6218 -8.6210 -8.6210 -8.6179 -8.6179 -6.3050 -6.3050 -6.2081 -6.2081 -5.6725 -5.6725 -5.4719 -5.4719 -5.1482 -5.1482 -5.0958 -5.0958 -4.9343 -4.9343 -4.7673 -4.7673 -4.6777 -4.6777 -4.3548 -4.3548 0.1283 0.1283 0.6630 0.6630 2.2991 2.2991 2.5099 2.5099 3.0264 3.0264 3.3862 3.3862 3.6385 3.6385 3.9098 3.9098 4.2176 4.2176 4.3027 4.3027 4.3407 4.3407 5.1028 5.1028 7.2060 7.2060 7.5998 7.5998 7.9374 7.9374 9.3455 9.3455 9.5871 9.5871 9.6022 9.6022 9.9157 9.9158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8452-0.2905 ( 8582 PWs) bands (ev): -21.3999 -21.3999 -21.3329 -21.3329 -9.5355 -9.5355 -9.5115 -9.5115 -9.5041 -9.5041 -9.4969 -9.4969 -8.7561 -8.7561 -8.6816 -8.6816 -8.6689 -8.6689 -8.6218 -8.6218 -8.6209 -8.6209 -8.6181 -8.6181 -6.3193 -6.3193 -6.1819 -6.1819 -5.6626 -5.6626 -5.4888 -5.4888 -5.2116 -5.2116 -5.1440 -5.1440 -5.0149 -5.0149 -4.6507 -4.6507 -4.5676 -4.5676 -4.3841 -4.3841 -0.0148 -0.0148 0.5600 0.5600 2.5434 2.5434 2.8976 2.8976 3.1421 3.1421 3.5263 3.5263 3.6969 3.6969 3.8224 3.8224 4.0519 4.0519 4.2539 4.2539 4.5616 4.5616 4.6376 4.6376 6.7923 6.7923 7.9165 7.9165 8.2929 8.2929 8.7308 8.7308 9.3947 9.3947 9.5941 9.5941 9.6729 9.6729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.8452-1.1619 ( 8590 PWs) bands (ev): -21.3998 -21.3998 -21.3329 -21.3329 -9.5353 -9.5353 -9.5115 -9.5115 -9.5042 -9.5042 -9.4962 -9.4962 -8.7560 -8.7560 -8.6816 -8.6816 -8.6677 -8.6677 -8.6217 -8.6217 -8.6209 -8.6209 -8.6183 -8.6183 -6.3333 -6.3333 -6.1697 -6.1697 -5.5789 -5.5789 -5.5035 -5.5035 -5.3329 -5.3329 -5.1395 -5.1395 -5.1049 -5.1049 -4.6137 -4.6137 -4.4669 -4.4669 -4.3701 -4.3701 -0.1343 -0.1343 0.4928 0.4928 2.7814 2.7814 3.1843 3.1843 3.2545 3.2545 3.7467 3.7467 3.7516 3.7516 3.7960 3.7960 3.8414 3.8414 4.1598 4.1598 4.4151 4.4151 4.8474 4.8474 6.2585 6.2585 8.3155 8.3155 8.4180 8.4180 8.5225 8.5226 8.6830 8.6830 9.4727 9.4727 9.7045 9.7045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7977 ev ! total energy = -513.30876106 Ry Harris-Foulkes estimate = -513.30876106 Ry estimated scf accuracy < 6.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -163.81741685 Ry hartree contribution = 117.10473561 Ry xc contribution = -197.65213557 Ry ewald contribution = -268.94394424 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbInTe2.save init_run : 3.91s CPU 4.03s WALL ( 1 calls) electrons : 96.14s CPU 97.01s WALL ( 1 calls) Called by init_run: wfcinit : 3.47s CPU 3.53s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 82.65s CPU 83.40s WALL ( 9 calls) sum_band : 12.24s CPU 12.31s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.05s WALL ( 9 calls) newd : 1.20s CPU 1.23s WALL ( 9 calls) mix_rho : 0.06s CPU 0.07s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.14s WALL ( 456 calls) cegterg : 80.57s CPU 81.22s WALL ( 216 calls) Called by sum_band: sum_band:bec : 1.92s CPU 1.95s WALL ( 216 calls) addusdens : 0.71s CPU 0.71s WALL ( 9 calls) Called by *egterg: h_psi : 52.37s CPU 52.92s WALL ( 1054 calls) s_psi : 4.01s CPU 3.98s WALL ( 1054 calls) g_psi : 0.04s CPU 0.05s WALL ( 814 calls) cdiaghg : 21.24s CPU 21.35s WALL ( 1006 calls) cegterg:over : 2.51s CPU 2.53s WALL ( 814 calls) cegterg:upda : 1.50s CPU 1.50s WALL ( 814 calls) cegterg:last : 0.52s CPU 0.54s WALL ( 216 calls) cdiaghg:chol : 0.88s CPU 0.87s WALL ( 1006 calls) cdiaghg:inve : 0.56s CPU 0.60s WALL ( 1006 calls) cdiaghg:para : 1.60s CPU 1.58s WALL ( 2012 calls) Called by h_psi: h_psi:vloc : 46.15s CPU 46.70s WALL ( 1054 calls) h_psi:vnl : 6.14s CPU 6.15s WALL ( 1054 calls) add_vuspsi : 3.18s CPU 3.23s WALL ( 1054 calls) General routines calbec : 3.97s CPU 3.91s WALL ( 1270 calls) fft : 0.18s CPU 0.19s WALL ( 273 calls) ffts : 0.04s CPU 0.03s WALL ( 72 calls) fftw : 52.82s CPU 53.55s WALL ( 237832 calls) interpolate : 0.08s CPU 0.08s WALL ( 72 calls) Parallel routines fft_scatter : 38.50s CPU 39.05s WALL ( 238177 calls) PWSCF : 1m47.85s CPU 1m55.21s WALL This run was terminated on: 5:35:31 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=