Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:11:39 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 65 19 2587 2092 351 Max 76 66 20 2589 2116 357 Sum 2711 2363 715 93149 75779 12753 bravais-lattice index = 14 lattice parameter (alat) = 13.2882 a.u. unit-cell volume = 1797.7421 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 76.00 number of Kohn-Sham states= 92 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 211.0000 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)= 13.288241 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.296661 celldm(5)= -0.296661 celldm(6)= -0.406678 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.406678 0.913571 0.000000 ) a(3) = ( -0.296661 -0.456786 0.838653 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.445152 0.596194 ) b(2) = ( 0.000000 1.094605 0.596194 ) b(3) = ( 0.000000 0.000000 1.192388 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 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 Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 1.00) Ag 11.00 107.86820 Ag( 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 =( 0.2966608 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4567857 ) ( 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 =( 0.2966608 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4567857 ) ( 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 0.2980970), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5961940), wk = 0.0156250 k( 4) = ( 0.0000000 0.2736513 0.1490485), wk = 0.0625000 k( 5) = ( 0.0000000 0.2736513 0.4471455), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5473026 -0.2980970), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5473026 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1112880 0.1490485), wk = 0.0625000 k( 9) = ( 0.2500000 0.1112880 0.4471455), wk = 0.0625000 k( 10) = ( 0.2500000 0.3849393 0.2980970), wk = 0.0625000 k( 11) = ( 0.2500000 0.3849393 0.5961940), wk = 0.0312500 k( 12) = ( 0.2500000 0.3849393 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4360145 -0.1490485), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4360145 -0.7452425), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1623632 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1623632 0.2980970), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1623632 -0.5961940), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2225761 -0.2980970), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2225761 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0510752 -0.1490485), wk = 0.0625000 k( 21) = ( -0.5000000 0.0510752 -0.7452425), wk = 0.0625000 k( 22) = ( -0.5000000 -0.7698787 -0.5961940), wk = 0.0156250 k( 23) = ( -0.5000000 -0.7698787 -0.2980970), wk = 0.0312500 k( 24) = ( -0.5000000 -0.7698787 -1.1923880), 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: 93149 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 75779 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.76 Mb ( 544, 92) NL pseudopotentials 1.13 Mb ( 272, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2588) G-vector shells 0.01 Mb ( 1158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.05 Mb ( 544, 368) Each subspace H/S matrix 0.13 Mb ( 92, 92) Each matrix 0.76 Mb ( 272, 2, 92) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 75.99492, renormalised to 76.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 6.0 total cpu time spent up to now is 27.8 secs total energy = -535.26551625 Ry Harris-Foulkes estimate = -535.37056469 Ry estimated scf accuracy < 0.13886141 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 4.3 total cpu time spent up to now is 40.2 secs total energy = -535.28981542 Ry Harris-Foulkes estimate = -535.36256104 Ry estimated scf accuracy < 0.13481637 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.3 total cpu time spent up to now is 49.6 secs total energy = -535.32242542 Ry Harris-Foulkes estimate = -535.32695899 Ry estimated scf accuracy < 0.01129147 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 4.6 total cpu time spent up to now is 61.9 secs total energy = -535.29044279 Ry Harris-Foulkes estimate = -535.35576492 Ry estimated scf accuracy < 3.66190495 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 3.0 total cpu time spent up to now is 72.2 secs total energy = -535.32541204 Ry Harris-Foulkes estimate = -535.32552237 Ry estimated scf accuracy < 0.00141370 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-06, avg # of iterations = 2.1 total cpu time spent up to now is 80.3 secs total energy = -535.32550949 Ry Harris-Foulkes estimate = -535.32550416 Ry estimated scf accuracy < 0.00004289 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 2.4 total cpu time spent up to now is 89.7 secs total energy = -535.32551505 Ry Harris-Foulkes estimate = -535.32551487 Ry estimated scf accuracy < 0.00000083 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 2.6 total cpu time spent up to now is 99.6 secs total energy = -535.32551531 Ry Harris-Foulkes estimate = -535.32551531 Ry estimated scf accuracy < 0.00000083 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 1.1 total cpu time spent up to now is 107.2 secs total energy = -535.32551533 Ry Harris-Foulkes estimate = -535.32551533 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 117.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9463 PWs) bands (ev): -6.7777 -6.7777 -6.4053 -6.4053 -6.4023 -6.4023 -6.3125 -6.3125 -6.2101 -6.2101 -6.0465 -6.0465 -6.0253 -6.0253 -5.9423 -5.9423 -4.0672 -4.0672 -3.9839 -3.9839 -3.9706 -3.9706 -3.9678 -3.9678 -3.9416 -3.9416 -3.9343 -3.9343 0.5377 0.5377 1.3450 1.3450 1.8701 1.8701 1.9126 1.9126 2.1275 2.1275 2.2392 2.2392 2.2690 2.2690 2.3350 2.3350 2.3577 2.3577 2.4537 2.4537 2.5513 2.5513 2.6095 2.6095 2.7613 2.7613 2.8850 2.8850 3.0566 3.0566 3.0872 3.0872 3.3611 3.3611 3.5425 3.5425 3.5427 3.5427 3.9040 3.9040 4.5889 4.5889 4.8957 4.8957 5.2820 5.2820 5.2869 5.2869 8.5016 8.5016 8.9014 8.9014 9.1060 9.1060 9.4263 9.4263 10.2229 10.2229 10.3978 10.3979 10.9526 10.9526 11.8175 11.8315 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 0.0000 0.0000 0.0000 0.0000 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 0.2981 ( 9488 PWs) bands (ev): -6.6887 -6.6887 -6.4245 -6.4245 -6.3826 -6.3826 -6.2915 -6.2915 -6.2103 -6.2103 -6.0965 -6.0965 -6.0442 -6.0442 -5.9735 -5.9735 -4.0674 -4.0674 -4.0076 -4.0076 -3.9721 -3.9721 -3.9630 -3.9630 -3.9503 -3.9503 -3.9400 -3.9400 0.2101 0.2101 1.0253 1.0253 1.7490 1.7490 1.8851 1.8851 2.1423 2.1423 2.1916 2.1916 2.1944 2.1944 2.2717 2.2717 2.3417 2.3417 2.4235 2.4235 2.6888 2.6888 2.7222 2.7222 2.9701 2.9701 3.1596 3.1596 3.2319 3.2319 3.3473 3.3473 3.4261 3.4261 3.7937 3.7937 3.8754 3.8754 4.2211 4.2211 4.4469 4.4469 4.7874 4.7874 5.3136 5.3136 5.5124 5.5124 8.2079 8.2079 8.3425 8.3425 9.1059 9.1059 9.3684 9.3684 9.6082 9.6082 10.5350 10.5350 10.6627 10.6627 11.1296 11.1297 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5962 ( 9512 PWs) bands (ev): -6.5205 -6.5205 -6.4812 -6.4812 -6.4116 -6.4116 -6.2238 -6.2238 -6.2102 -6.2102 -6.1757 -6.1757 -6.0617 -6.0617 -6.0178 -6.0178 -4.0676 -4.0676 -4.0264 -4.0264 -3.9732 -3.9732 -3.9667 -3.9667 -3.9583 -3.9583 -3.9430 -3.9430 -0.0159 -0.0159 0.8423 0.8423 1.6160 1.6160 1.6928 1.6928 2.0892 2.0892 2.1520 2.1520 2.2107 2.2107 2.2995 2.2995 2.3953 2.3953 2.4198 2.4198 2.7087 2.7087 2.8588 2.8588 2.9332 2.9332 3.3278 3.3278 3.3355 3.3355 3.4256 3.4256 3.6883 3.6883 4.0652 4.0652 4.4028 4.4028 4.4759 4.4759 4.8339 4.8339 4.9101 4.9101 5.1083 5.1083 5.4499 5.4499 7.6366 7.6366 8.1782 8.1782 8.5816 8.5816 9.1284 9.1284 9.6319 9.6319 10.4188 10.4188 10.4754 10.4754 10.7053 10.7053 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 0.0000 0.0000 0.0000 0.0000 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 0.2737 0.1490 ( 9471 PWs) bands (ev): -6.6794 -6.6794 -6.4168 -6.4168 -6.3743 -6.3743 -6.3144 -6.3144 -6.2028 -6.2028 -6.0968 -6.0968 -6.0362 -6.0362 -5.9924 -5.9924 -4.0532 -4.0532 -3.9975 -3.9975 -3.9749 -3.9749 -3.9707 -3.9707 -3.9562 -3.9562 -3.9492 -3.9492 0.3794 0.3794 0.7177 0.7177 1.8255 1.8255 1.9347 1.9347 2.0440 2.0440 2.0910 2.0910 2.1934 2.1934 2.3214 2.3214 2.3422 2.3422 2.4772 2.4772 2.6136 2.6136 2.8405 2.8405 2.9646 2.9646 3.0663 3.0663 3.1287 3.1287 3.3367 3.3367 3.6829 3.6829 3.8426 3.8426 3.9099 3.9099 4.3651 4.3651 4.5711 4.5711 4.7739 4.7739 5.1764 5.1764 5.4035 5.4035 8.3012 8.3012 8.6830 8.6830 8.7939 8.7939 9.3785 9.3785 9.6957 9.6957 10.1170 10.1170 10.6711 10.6711 11.0104 11.0104 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 0.0000 0.0000 0.0000 0.0000 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 0.2737 0.4471 ( 9478 PWs) bands (ev): -6.5449 -6.5449 -6.4293 -6.4293 -6.3928 -6.3928 -6.2893 -6.2893 -6.1940 -6.1940 -6.1391 -6.1391 -6.0893 -6.0893 -6.0249 -6.0249 -4.0516 -4.0516 -4.0174 -4.0174 -3.9755 -3.9755 -3.9717 -3.9717 -3.9633 -3.9633 -3.9569 -3.9569 0.0483 0.0483 0.6421 0.6421 1.6350 1.6350 1.9290 1.9290 1.9753 1.9753 2.1209 2.1209 2.1719 2.1719 2.2262 2.2262 2.3792 2.3792 2.4976 2.4976 2.6548 2.6548 2.8357 2.8357 2.9932 2.9932 3.1839 3.1839 3.5152 3.5152 3.6501 3.6501 3.8204 3.8204 4.0637 4.0637 4.3556 4.3556 4.4640 4.4640 4.6937 4.6937 4.8163 4.8163 5.1307 5.1307 5.3468 5.3468 7.7578 7.7578 8.2935 8.2935 8.9826 8.9826 9.3163 9.3163 9.5228 9.5228 9.9556 9.9556 10.2811 10.2811 10.7297 10.7297 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5473-0.2981 ( 9468 PWs) bands (ev): -6.4837 -6.4837 -6.4837 -6.4837 -6.3479 -6.3479 -6.3479 -6.3479 -6.1619 -6.1619 -6.1619 -6.1619 -6.0589 -6.0589 -6.0589 -6.0589 -4.0131 -4.0131 -4.0131 -4.0131 -3.9947 -3.9947 -3.9947 -3.9947 -3.9611 -3.9611 -3.9611 -3.9611 0.3088 0.3088 0.3088 0.3088 1.7593 1.7593 1.7593 1.7593 2.0709 2.0709 2.0709 2.0709 2.1462 2.1462 2.1462 2.1462 2.4537 2.4537 2.4537 2.4537 2.7635 2.7635 2.7635 2.7635 3.0356 3.0356 3.0356 3.0356 3.5754 3.5754 3.5754 3.5754 4.1014 4.1014 4.1014 4.1014 4.5246 4.5246 4.5246 4.5246 4.8039 4.8039 4.8039 4.8039 5.0870 5.0870 5.0870 5.0870 8.1901 8.1901 8.1901 8.1901 8.8446 8.8446 8.8446 8.8446 9.8387 9.8387 9.8387 9.8387 10.3777 10.3777 10.3777 10.3777 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5473 0.0000 ( 9475 PWs) bands (ev): -6.5262 -6.5262 -6.4289 -6.4289 -6.3739 -6.3739 -6.3273 -6.3273 -6.1811 -6.1811 -6.1343 -6.1343 -6.0891 -6.0891 -6.0441 -6.0441 -4.0185 -4.0185 -4.0093 -4.0093 -4.0001 -4.0001 -3.9832 -3.9832 -3.9711 -3.9711 -3.9556 -3.9556 0.1813 0.1813 0.4446 0.4446 1.6997 1.6997 1.8376 1.8376 2.0644 2.0644 2.0851 2.0851 2.1223 2.1223 2.2623 2.2623 2.3402 2.3402 2.5281 2.5281 2.6620 2.6620 2.7729 2.7729 3.0199 3.0199 3.0656 3.0656 3.3726 3.3726 3.7448 3.7448 4.0323 4.0323 4.2794 4.2794 4.4240 4.4240 4.5483 4.5483 4.7244 4.7244 4.7873 4.7873 5.0041 5.0041 5.2512 5.2512 7.9195 7.9195 8.5276 8.5276 8.7790 8.7790 9.0618 9.0618 9.6269 9.6269 9.9657 9.9657 10.1337 10.1337 10.5680 10.5680 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 0.0000 0.0000 0.0000 0.0000 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 0.1113 0.1490 ( 9471 PWs) bands (ev): -6.6794 -6.6794 -6.4168 -6.4168 -6.3743 -6.3743 -6.3144 -6.3144 -6.2028 -6.2028 -6.0968 -6.0968 -6.0362 -6.0362 -5.9924 -5.9924 -4.0532 -4.0532 -3.9975 -3.9975 -3.9749 -3.9749 -3.9707 -3.9707 -3.9562 -3.9562 -3.9492 -3.9492 0.3794 0.3794 0.7177 0.7177 1.8255 1.8255 1.9347 1.9347 2.0440 2.0440 2.0910 2.0910 2.1934 2.1934 2.3214 2.3214 2.3422 2.3422 2.4772 2.4772 2.6136 2.6136 2.8405 2.8405 2.9646 2.9646 3.0663 3.0663 3.1287 3.1287 3.3367 3.3367 3.6829 3.6829 3.8426 3.8426 3.9099 3.9099 4.3651 4.3651 4.5711 4.5711 4.7739 4.7739 5.1764 5.1764 5.4035 5.4035 8.3012 8.3012 8.6830 8.6830 8.7939 8.7939 9.3785 9.3785 9.6957 9.6957 10.1170 10.1170 10.6711 10.6711 11.0104 11.0104 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 0.0000 0.0000 0.0000 0.0000 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 0.1113 0.4471 ( 9478 PWs) bands (ev): -6.5449 -6.5449 -6.4293 -6.4293 -6.3928 -6.3928 -6.2893 -6.2893 -6.1940 -6.1940 -6.1391 -6.1391 -6.0893 -6.0893 -6.0249 -6.0249 -4.0516 -4.0516 -4.0174 -4.0174 -3.9755 -3.9755 -3.9717 -3.9717 -3.9633 -3.9633 -3.9569 -3.9569 0.0483 0.0483 0.6421 0.6421 1.6350 1.6350 1.9290 1.9290 1.9753 1.9753 2.1209 2.1209 2.1719 2.1719 2.2262 2.2262 2.3792 2.3792 2.4976 2.4976 2.6548 2.6548 2.8357 2.8357 2.9932 2.9932 3.1839 3.1839 3.5152 3.5152 3.6501 3.6501 3.8204 3.8204 4.0637 4.0637 4.3555 4.3555 4.4640 4.4640 4.6937 4.6937 4.8163 4.8163 5.1307 5.1307 5.3468 5.3468 7.7578 7.7578 8.2935 8.2935 8.9826 8.9826 9.3163 9.3163 9.5228 9.5228 9.9556 9.9556 10.2811 10.2811 10.7297 10.7297 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 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.2981 ( 9475 PWs) bands (ev): -6.5262 -6.5262 -6.4289 -6.4289 -6.3739 -6.3739 -6.3273 -6.3273 -6.1811 -6.1811 -6.1343 -6.1343 -6.0891 -6.0891 -6.0441 -6.0441 -4.0185 -4.0185 -4.0093 -4.0093 -4.0001 -4.0001 -3.9832 -3.9832 -3.9711 -3.9711 -3.9556 -3.9556 0.1813 0.1813 0.4446 0.4446 1.6997 1.6997 1.8376 1.8376 2.0644 2.0644 2.0851 2.0851 2.1223 2.1223 2.2624 2.2624 2.3402 2.3402 2.5281 2.5281 2.6620 2.6620 2.7729 2.7729 3.0199 3.0199 3.0656 3.0656 3.3726 3.3726 3.7448 3.7448 4.0323 4.0323 4.2794 4.2794 4.4240 4.4240 4.5483 4.5483 4.7244 4.7244 4.7873 4.7873 5.0041 5.0041 5.2512 5.2512 7.9195 7.9195 8.5276 8.5276 8.7790 8.7790 9.0618 9.0618 9.6269 9.6269 9.9657 9.9657 10.1337 10.1337 10.5680 10.5680 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 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.5962 ( 9468 PWs) bands (ev): -6.4579 -6.4579 -6.4579 -6.4579 -6.3589 -6.3589 -6.3588 -6.3588 -6.1503 -6.1503 -6.1503 -6.1503 -6.0900 -6.0900 -6.0900 -6.0900 -4.0169 -4.0169 -4.0169 -4.0169 -3.9849 -3.9849 -3.9849 -3.9849 -3.9680 -3.9680 -3.9680 -3.9680 0.3448 0.3448 0.3448 0.3448 1.7804 1.7804 1.7804 1.7804 2.0848 2.0848 2.0848 2.0848 2.2503 2.2503 2.2503 2.2503 2.3558 2.3558 2.3558 2.3558 2.6281 2.6281 2.6281 2.6281 3.0461 3.0461 3.0461 3.0461 3.8216 3.8216 3.8216 3.8216 4.1250 4.1250 4.1250 4.1250 4.3802 4.3802 4.3802 4.3802 4.5150 4.5150 4.5150 4.5150 5.1586 5.1586 5.1586 5.1586 8.3205 8.3205 8.3205 8.3205 9.0883 9.0883 9.0883 9.0883 9.8119 9.8119 9.8119 9.8119 10.5200 10.5200 10.5200 10.5200 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 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.0000 ( 9468 PWs) bands (ev): -6.5782 -6.5782 -6.4043 -6.4043 -6.3783 -6.3783 -6.3038 -6.3038 -6.1948 -6.1948 -6.1448 -6.1448 -6.0660 -6.0660 -6.0258 -6.0258 -4.0212 -4.0212 -4.0088 -4.0088 -4.0004 -4.0004 -3.9846 -3.9846 -3.9721 -3.9721 -3.9486 -3.9486 0.0311 0.0311 0.5446 0.5446 1.6247 1.6247 1.9167 1.9167 2.0536 2.0536 2.0962 2.0962 2.1139 2.1139 2.2486 2.2486 2.4607 2.4607 2.5689 2.5689 2.7658 2.7658 2.8360 2.8360 3.0314 3.0314 3.0793 3.0793 3.1434 3.1434 3.1739 3.1739 4.3103 4.3103 4.3147 4.3147 4.4840 4.4840 4.6199 4.6199 4.7908 4.7908 4.8656 4.8656 5.0981 5.0981 5.3553 5.3553 7.8536 7.8536 8.5776 8.5776 8.6324 8.6324 8.7426 8.7426 9.3497 9.3497 9.9407 9.9407 10.2922 10.2922 10.8090 10.8090 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4360-0.1490 ( 9478 PWs) bands (ev): -6.5449 -6.5449 -6.4293 -6.4293 -6.3928 -6.3928 -6.2893 -6.2893 -6.1940 -6.1940 -6.1391 -6.1391 -6.0893 -6.0893 -6.0249 -6.0249 -4.0516 -4.0516 -4.0174 -4.0174 -3.9755 -3.9755 -3.9717 -3.9717 -3.9633 -3.9633 -3.9569 -3.9569 0.0483 0.0483 0.6421 0.6421 1.6350 1.6350 1.9290 1.9290 1.9753 1.9753 2.1209 2.1209 2.1719 2.1719 2.2262 2.2262 2.3792 2.3792 2.4976 2.4976 2.6548 2.6548 2.8357 2.8357 2.9932 2.9932 3.1839 3.1839 3.5152 3.5152 3.6501 3.6501 3.8204 3.8204 4.0637 4.0637 4.3555 4.3555 4.4640 4.4640 4.6938 4.6938 4.8163 4.8163 5.1307 5.1307 5.3468 5.3468 7.7578 7.7578 8.2935 8.2935 8.9826 8.9826 9.3163 9.3163 9.5228 9.5228 9.9557 9.9557 10.2811 10.2811 10.7297 10.7297 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4360-0.7452 ( 9458 PWs) bands (ev): -6.4501 -6.4501 -6.4280 -6.4280 -6.3755 -6.3755 -6.3003 -6.3003 -6.1848 -6.1848 -6.1626 -6.1626 -6.1427 -6.1427 -6.0315 -6.0315 -4.0500 -4.0500 -4.0311 -4.0311 -3.9826 -3.9826 -3.9798 -3.9798 -3.9695 -3.9695 -3.9545 -3.9545 -0.2922 -0.2922 0.4617 0.4617 1.5247 1.5247 1.8097 1.8097 1.9115 1.9115 2.0856 2.0856 2.1629 2.1629 2.2139 2.2139 2.5894 2.5894 2.6841 2.6841 2.8163 2.8163 2.8876 2.8876 3.0372 3.0372 3.0848 3.0848 3.6406 3.6406 3.8433 3.8433 4.1684 4.1684 4.4002 4.4002 4.5016 4.5016 4.6340 4.6340 4.8637 4.8637 5.0583 5.0583 5.2031 5.2031 5.3319 5.3319 7.3148 7.3148 8.0604 8.0604 8.5541 8.5541 9.0010 9.0010 9.4096 9.4096 9.7181 9.7181 10.1040 10.1040 10.7039 10.7039 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1624 0.0000 ( 9488 PWs) bands (ev): -6.6887 -6.6887 -6.4245 -6.4245 -6.3826 -6.3826 -6.2915 -6.2915 -6.2103 -6.2103 -6.0965 -6.0965 -6.0442 -6.0442 -5.9735 -5.9735 -4.0674 -4.0674 -4.0076 -4.0076 -3.9721 -3.9721 -3.9630 -3.9630 -3.9503 -3.9503 -3.9399 -3.9399 0.2101 0.2101 1.0253 1.0253 1.7490 1.7490 1.8851 1.8851 2.1423 2.1423 2.1916 2.1916 2.1944 2.1944 2.2717 2.2717 2.3417 2.3417 2.4235 2.4235 2.6888 2.6888 2.7222 2.7222 2.9701 2.9701 3.1596 3.1596 3.2319 3.2319 3.3473 3.3473 3.4261 3.4261 3.7937 3.7937 3.8754 3.8754 4.2211 4.2211 4.4469 4.4469 4.7874 4.7874 5.3136 5.3136 5.5124 5.5124 8.2079 8.2079 8.3425 8.3425 9.1059 9.1059 9.3684 9.3684 9.6082 9.6082 10.5350 10.5350 10.6627 10.6627 11.1295 11.1296 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1624 0.2981 ( 9483 PWs) bands (ev): -6.6099 -6.6099 -6.4249 -6.4249 -6.3483 -6.3483 -6.2989 -6.2989 -6.2105 -6.2105 -6.1189 -6.1189 -6.0942 -6.0942 -5.9871 -5.9871 -4.0677 -4.0677 -4.0231 -4.0231 -3.9735 -3.9735 -3.9641 -3.9641 -3.9572 -3.9572 -3.9478 -3.9478 -0.0904 -0.0904 0.6993 0.6993 1.7162 1.7162 1.8278 1.8278 1.9679 1.9679 2.1121 2.1121 2.2326 2.2326 2.2750 2.2750 2.5256 2.5256 2.6008 2.6008 2.6611 2.6611 2.9687 2.9687 3.1050 3.1050 3.1559 3.1559 3.3975 3.3975 3.5013 3.5013 3.6872 3.6872 3.9087 3.9087 4.1171 4.1171 4.4501 4.4501 4.6580 4.6580 4.8258 4.8258 5.3155 5.3155 5.4777 5.4777 7.6216 7.6216 8.5643 8.5643 8.9251 8.9251 9.3253 9.3253 9.4080 9.4080 9.7285 9.7285 10.3233 10.3233 10.7795 10.7795 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1624-0.5962 ( 9460 PWs) bands (ev): -6.4680 -6.4680 -6.4439 -6.4439 -6.3797 -6.3797 -6.2553 -6.2553 -6.2107 -6.2107 -6.1734 -6.1734 -6.1242 -6.1242 -6.0186 -6.0186 -4.0679 -4.0679 -4.0379 -4.0379 -3.9750 -3.9750 -3.9703 -3.9703 -3.9634 -3.9634 -3.9519 -3.9519 -0.3192 -0.3192 0.5031 0.5031 1.5436 1.5436 1.8046 1.8046 1.9082 1.9082 2.0122 2.0122 2.2146 2.2146 2.2604 2.2604 2.6172 2.6172 2.7217 2.7217 2.7704 2.7704 2.9208 2.9208 3.0747 3.0747 3.3067 3.3067 3.5510 3.5510 3.7953 3.7953 4.0074 4.0074 4.1224 4.1224 4.4150 4.4150 4.6728 4.6728 4.9149 4.9149 4.9849 4.9849 5.2176 5.2176 5.5015 5.5015 7.0414 7.0414 8.2575 8.2575 8.4903 8.4903 9.2335 9.2335 9.3576 9.3576 9.6451 9.6451 10.1156 10.1156 10.8044 10.8046 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2226-0.2981 ( 9468 PWs) bands (ev): -6.4837 -6.4837 -6.4837 -6.4837 -6.3479 -6.3479 -6.3479 -6.3479 -6.1619 -6.1619 -6.1619 -6.1619 -6.0589 -6.0589 -6.0589 -6.0589 -4.0131 -4.0131 -4.0131 -4.0131 -3.9947 -3.9947 -3.9947 -3.9947 -3.9611 -3.9611 -3.9611 -3.9611 0.3088 0.3088 0.3088 0.3088 1.7593 1.7593 1.7593 1.7593 2.0709 2.0709 2.0709 2.0709 2.1462 2.1462 2.1462 2.1462 2.4537 2.4537 2.4537 2.4537 2.7635 2.7635 2.7635 2.7635 3.0356 3.0356 3.0356 3.0356 3.5754 3.5754 3.5754 3.5754 4.1014 4.1014 4.1014 4.1014 4.5246 4.5246 4.5246 4.5246 4.8039 4.8039 4.8039 4.8039 5.0870 5.0870 5.0870 5.0870 8.1901 8.1901 8.1901 8.1901 8.8446 8.8446 8.8446 8.8446 9.8387 9.8387 9.8387 9.8387 10.3777 10.3777 10.3777 10.3777 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2226 0.0000 ( 9475 PWs) bands (ev): -6.5262 -6.5262 -6.4289 -6.4289 -6.3739 -6.3739 -6.3273 -6.3273 -6.1811 -6.1811 -6.1343 -6.1343 -6.0891 -6.0891 -6.0441 -6.0441 -4.0185 -4.0185 -4.0093 -4.0093 -4.0001 -4.0001 -3.9832 -3.9832 -3.9711 -3.9711 -3.9556 -3.9556 0.1813 0.1813 0.4446 0.4446 1.6997 1.6997 1.8376 1.8376 2.0644 2.0644 2.0851 2.0851 2.1223 2.1223 2.2623 2.2623 2.3402 2.3402 2.5281 2.5281 2.6620 2.6620 2.7729 2.7729 3.0199 3.0199 3.0656 3.0656 3.3726 3.3726 3.7448 3.7448 4.0323 4.0323 4.2794 4.2794 4.4240 4.4240 4.5483 4.5483 4.7244 4.7244 4.7873 4.7873 5.0041 5.0041 5.2512 5.2512 7.9195 7.9195 8.5276 8.5276 8.7790 8.7790 9.0618 9.0618 9.6269 9.6269 9.9657 9.9657 10.1337 10.1337 10.5680 10.5680 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 0.0000 0.0000 0.0000 0.0000 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 0.0511-0.1490 ( 9478 PWs) bands (ev): -6.5449 -6.5449 -6.4293 -6.4293 -6.3928 -6.3928 -6.2893 -6.2893 -6.1940 -6.1940 -6.1391 -6.1391 -6.0893 -6.0893 -6.0249 -6.0249 -4.0516 -4.0516 -4.0174 -4.0174 -3.9755 -3.9755 -3.9717 -3.9717 -3.9633 -3.9633 -3.9569 -3.9569 0.0483 0.0483 0.6421 0.6421 1.6350 1.6350 1.9290 1.9290 1.9753 1.9753 2.1209 2.1209 2.1719 2.1719 2.2262 2.2262 2.3792 2.3792 2.4976 2.4976 2.6548 2.6548 2.8357 2.8357 2.9932 2.9932 3.1839 3.1839 3.5152 3.5152 3.6501 3.6501 3.8204 3.8204 4.0637 4.0637 4.3555 4.3555 4.4640 4.4640 4.6938 4.6938 4.8163 4.8163 5.1307 5.1307 5.3468 5.3468 7.7578 7.7578 8.2935 8.2935 8.9826 8.9826 9.3163 9.3163 9.5228 9.5228 9.9557 9.9557 10.2811 10.2811 10.7297 10.7297 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 0.0000 0.0000 0.0000 0.0000 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 0.0511-0.7452 ( 9458 PWs) bands (ev): -6.4501 -6.4501 -6.4280 -6.4280 -6.3755 -6.3755 -6.3003 -6.3003 -6.1848 -6.1848 -6.1626 -6.1626 -6.1427 -6.1427 -6.0315 -6.0315 -4.0500 -4.0500 -4.0311 -4.0311 -3.9826 -3.9826 -3.9798 -3.9798 -3.9695 -3.9695 -3.9545 -3.9545 -0.2922 -0.2922 0.4617 0.4617 1.5247 1.5247 1.8097 1.8097 1.9115 1.9115 2.0856 2.0856 2.1629 2.1629 2.2139 2.2139 2.5894 2.5894 2.6841 2.6841 2.8163 2.8163 2.8876 2.8876 3.0372 3.0372 3.0848 3.0848 3.6406 3.6406 3.8433 3.8433 4.1684 4.1684 4.4002 4.4002 4.5016 4.5016 4.6340 4.6340 4.8637 4.8637 5.0583 5.0583 5.2031 5.2031 5.3319 5.3319 7.3148 7.3148 8.0604 8.0604 8.5541 8.5541 9.0010 9.0010 9.4096 9.4096 9.7181 9.7181 10.1040 10.1040 10.7038 10.7039 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7699-0.5962 ( 9512 PWs) bands (ev): -6.5206 -6.5206 -6.4811 -6.4811 -6.4116 -6.4116 -6.2238 -6.2238 -6.2102 -6.2102 -6.1757 -6.1757 -6.0617 -6.0617 -6.0178 -6.0178 -4.0676 -4.0676 -4.0264 -4.0264 -3.9732 -3.9732 -3.9667 -3.9667 -3.9583 -3.9583 -3.9430 -3.9430 -0.0159 -0.0159 0.8423 0.8423 1.6160 1.6160 1.6928 1.6928 2.0893 2.0893 2.1520 2.1520 2.2107 2.2107 2.2994 2.2994 2.3953 2.3953 2.4198 2.4198 2.7087 2.7087 2.8588 2.8588 2.9332 2.9332 3.3278 3.3278 3.3355 3.3355 3.4256 3.4256 3.6883 3.6883 4.0652 4.0652 4.4027 4.4027 4.4759 4.4759 4.8339 4.8339 4.9101 4.9101 5.1083 5.1083 5.4499 5.4499 7.6366 7.6366 8.1782 8.1782 8.5816 8.5816 9.1284 9.1284 9.6319 9.6319 10.4188 10.4188 10.4754 10.4754 10.7053 10.7053 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7699-0.2981 ( 9460 PWs) bands (ev): -6.4681 -6.4681 -6.4439 -6.4439 -6.3797 -6.3797 -6.2554 -6.2554 -6.2107 -6.2107 -6.1734 -6.1734 -6.1242 -6.1242 -6.0186 -6.0186 -4.0679 -4.0679 -4.0379 -4.0379 -3.9750 -3.9750 -3.9703 -3.9703 -3.9634 -3.9634 -3.9519 -3.9519 -0.3192 -0.3192 0.5031 0.5031 1.5436 1.5436 1.8046 1.8046 1.9082 1.9082 2.0122 2.0122 2.2146 2.2146 2.2604 2.2604 2.6172 2.6172 2.7217 2.7217 2.7704 2.7704 2.9208 2.9208 3.0747 3.0747 3.3067 3.3067 3.5510 3.5510 3.7953 3.7953 4.0074 4.0074 4.1224 4.1224 4.4150 4.4150 4.6728 4.6728 4.9149 4.9149 4.9849 4.9849 5.2176 5.2176 5.5015 5.5015 7.0414 7.0414 8.2575 8.2575 8.4903 8.4903 9.2335 9.2335 9.3576 9.3576 9.6451 9.6451 10.1156 10.1156 10.8045 10.8046 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 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7699-1.1924 ( 9420 PWs) bands (ev): -6.4001 -6.4001 -6.3889 -6.3889 -6.3529 -6.3529 -6.2973 -6.2973 -6.2109 -6.2109 -6.1669 -6.1669 -6.1667 -6.1667 -6.0616 -6.0616 -4.0682 -4.0682 -4.0495 -4.0495 -3.9762 -3.9762 -3.9760 -3.9760 -3.9712 -3.9712 -3.9565 -3.9565 -0.5633 -0.5633 0.3006 0.3006 1.4473 1.4473 1.7320 1.7320 1.8222 1.8222 1.9377 1.9377 2.1994 2.1994 2.2322 2.2322 2.6591 2.6591 2.8917 2.8917 2.9077 2.9077 3.0485 3.0485 3.0832 3.0832 3.4761 3.4761 4.0078 4.0078 4.0441 4.0441 4.0722 4.0722 4.3467 4.3467 4.6372 4.6372 4.7947 4.7947 4.9875 4.9875 5.0242 5.0242 5.2984 5.2984 5.5871 5.5871 6.7294 6.7294 8.0296 8.0296 8.2047 8.2047 8.6788 8.6788 8.7162 8.7162 9.8001 9.8001 10.6256 10.6256 10.7008 10.7009 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 0.0000 0.0000 0.0000 0.0000 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 6.0263 ev ! total energy = -535.32551533 Ry Harris-Foulkes estimate = -535.32551533 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -128.22064393 Ry hartree contribution = 115.81722618 Ry xc contribution = -172.15617389 Ry ewald contribution = -350.76592369 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file TlAgI2.save init_run : 3.38s CPU 3.50s WALL ( 1 calls) electrons : 109.54s CPU 110.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.93s CPU 2.97s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 92.50s CPU 93.28s WALL ( 11 calls) sum_band : 15.37s CPU 15.47s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 11 calls) v_h : 0.02s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 1.67s CPU 1.70s WALL ( 11 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.38s WALL ( 552 calls) cegterg : 86.87s CPU 87.58s WALL ( 264 calls) Called by sum_band: sum_band:bec : 2.41s CPU 2.39s WALL ( 264 calls) addusdens : 1.16s CPU 1.17s WALL ( 11 calls) Called by *egterg: h_psi : 58.24s CPU 58.73s WALL ( 1129 calls) s_psi : 6.55s CPU 6.54s WALL ( 1129 calls) g_psi : 0.12s CPU 0.12s WALL ( 841 calls) cdiaghg : 14.31s CPU 14.58s WALL ( 1081 calls) cegterg:over : 3.38s CPU 3.31s WALL ( 841 calls) cegterg:upda : 2.95s CPU 2.95s WALL ( 841 calls) cegterg:last : 1.13s CPU 1.11s WALL ( 264 calls) cdiaghg:chol : 0.74s CPU 0.86s WALL ( 1081 calls) cdiaghg:inve : 0.68s CPU 0.64s WALL ( 1081 calls) cdiaghg:para : 1.08s CPU 1.10s WALL ( 2162 calls) Called by h_psi: h_psi:vloc : 47.95s CPU 48.45s WALL ( 1129 calls) h_psi:vnl : 10.04s CPU 10.04s WALL ( 1129 calls) add_vuspsi : 5.36s CPU 5.32s WALL ( 1129 calls) General routines calbec : 6.42s CPU 6.48s WALL ( 1393 calls) fft : 0.14s CPU 0.13s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 54.03s CPU 54.55s WALL ( 303484 calls) interpolate : 0.04s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 18.14s CPU 18.20s WALL ( 303907 calls) PWSCF : 1m58.75s CPU 2m 1.52s WALL This run was terminated on: 11:13:41 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=