Program PWSCF v.5.1.1 starts on 27Jul2015 at 19:34:33 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 124 75 21 4981 2331 352 Max 125 76 22 4986 2363 356 Sum 3999 2427 687 159499 75029 11307 bravais-lattice index = 14 lattice parameter (alat) = 15.4823 a.u. unit-cell volume = 2279.7249 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.482342 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.582515 celldm(5)= 0.582515 celldm(6)= 0.582515 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.582515 0.812820 0.000000 ) a(3) = ( 0.582515 0.299195 0.755750 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.716660 -0.487059 ) b(2) = ( 0.000000 1.230285 -0.487059 ) b(3) = ( 0.000000 0.000000 1.323189 ) PseudoPot. # 1 for I read from file: /home/autes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential I 7.00 126.90450 I( 1.00) Y 11.00 88.90590 Y( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 36 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 0.3307971), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6615943), wk = 0.0156250 k( 4) = ( 0.0000000 0.3075713 -0.1217646), wk = 0.0312500 k( 5) = ( 0.0000000 0.3075713 0.2090325), wk = 0.0312500 k( 6) = ( 0.0000000 0.3075713 -0.7833589), wk = 0.0312500 k( 7) = ( 0.0000000 0.3075713 -0.4525618), wk = 0.0312500 k( 8) = ( 0.0000000 -0.6151426 0.2435293), wk = 0.0156250 k( 9) = ( 0.0000000 -0.6151426 0.5743264), wk = 0.0312500 k( 10) = ( 0.0000000 -0.6151426 -0.4180650), wk = 0.0156250 k( 11) = ( 0.2500000 -0.1791650 -0.1217646), wk = 0.0312500 k( 12) = ( 0.2500000 -0.1791650 0.2090325), wk = 0.0312500 k( 13) = ( 0.2500000 -0.1791650 -0.7833589), wk = 0.0312500 k( 14) = ( 0.2500000 -0.1791650 -0.4525618), wk = 0.0312500 k( 15) = ( 0.2500000 0.1284063 -0.2435293), wk = 0.0312500 k( 16) = ( 0.2500000 0.1284063 0.0872678), wk = 0.0312500 k( 17) = ( 0.2500000 0.1284063 -0.9051235), wk = 0.0312500 k( 18) = ( 0.2500000 0.1284063 -0.5743264), wk = 0.0312500 k( 19) = ( 0.2500000 -0.7943077 0.1217646), wk = 0.0312500 k( 20) = ( 0.2500000 -0.7943077 0.4525618), wk = 0.0312500 k( 21) = ( 0.2500000 -0.7943077 -0.5398296), wk = 0.0312500 k( 22) = ( 0.2500000 -0.7943077 -0.2090325), wk = 0.0312500 k( 23) = ( 0.2500000 -0.4867363 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.4867363 0.3307971), wk = 0.0312500 k( 25) = ( 0.2500000 -0.4867363 -0.6615943), wk = 0.0312500 k( 26) = ( 0.2500000 -0.4867363 -0.3307971), wk = 0.0312500 k( 27) = ( -0.5000000 0.3583301 0.2435293), wk = 0.0156250 k( 28) = ( -0.5000000 0.3583301 0.5743264), wk = 0.0312500 k( 29) = ( -0.5000000 0.3583301 -0.4180650), wk = 0.0156250 k( 30) = ( -0.5000000 0.6659014 0.1217646), wk = 0.0312500 k( 31) = ( -0.5000000 0.6659014 0.4525618), wk = 0.0312500 k( 32) = ( -0.5000000 0.6659014 -0.5398296), wk = 0.0312500 k( 33) = ( -0.5000000 0.6659014 -0.2090325), wk = 0.0312500 k( 34) = ( -0.5000000 -0.2568125 0.4870586), wk = 0.0156250 k( 35) = ( -0.5000000 -0.2568125 0.8178557), wk = 0.0312500 k( 36) = ( -0.5000000 -0.2568125 -0.1745357), 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 = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 159499 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 75029 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 620, 76) NL pseudopotentials 1.29 Mb ( 310, 272) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.04 Mb ( 4985) G-vector shells 0.03 Mb ( 3925) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.88 Mb ( 620, 304) Each subspace H/S matrix 1.41 Mb ( 304, 304) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 63.99139, renormalised to 64.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 10.4 secs per-process dynamical memory: 84.2 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 44.9 secs total energy = -368.16634609 Ry Harris-Foulkes estimate = -368.18734520 Ry estimated scf accuracy < 0.09113423 Ry iteration # 2 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 58.8 secs total energy = -368.16641662 Ry Harris-Foulkes estimate = -368.17071570 Ry estimated scf accuracy < 0.02717883 Ry iteration # 3 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.25E-05, avg # of iterations = 2.6 total cpu time spent up to now is 77.3 secs total energy = -368.17113883 Ry Harris-Foulkes estimate = -368.17159705 Ry estimated scf accuracy < 0.00398362 Ry iteration # 4 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.22E-06, avg # of iterations = 3.2 total cpu time spent up to now is 97.7 secs total energy = -368.17196480 Ry Harris-Foulkes estimate = -368.17243670 Ry estimated scf accuracy < 0.00224365 Ry iteration # 5 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-06, avg # of iterations = 2.0 total cpu time spent up to now is 112.6 secs total energy = -368.17210665 Ry Harris-Foulkes estimate = -368.17214027 Ry estimated scf accuracy < 0.00029698 Ry iteration # 6 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-07, avg # of iterations = 3.1 total cpu time spent up to now is 133.1 secs total energy = -368.17218130 Ry Harris-Foulkes estimate = -368.17222920 Ry estimated scf accuracy < 0.00008236 Ry iteration # 7 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 3.0 total cpu time spent up to now is 152.3 secs total energy = -368.17220181 Ry Harris-Foulkes estimate = -368.17221758 Ry estimated scf accuracy < 0.00003179 Ry iteration # 8 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.97E-08, avg # of iterations = 2.8 total cpu time spent up to now is 169.8 secs total energy = -368.17220980 Ry Harris-Foulkes estimate = -368.17221097 Ry estimated scf accuracy < 0.00000292 Ry iteration # 9 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 3.0 total cpu time spent up to now is 188.0 secs total energy = -368.17221091 Ry Harris-Foulkes estimate = -368.17221095 Ry estimated scf accuracy < 0.00000033 Ry iteration # 10 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 1.8 total cpu time spent up to now is 202.5 secs total energy = -368.17221087 Ry Harris-Foulkes estimate = -368.17221093 Ry estimated scf accuracy < 0.00000016 Ry iteration # 11 ecut= 39.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.9 total cpu time spent up to now is 220.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9351 PWs) bands (ev): -38.9779 -38.9779 -38.9747 -38.9747 -19.9706 -19.9706 -19.9516 -19.9516 -18.5514 -18.5514 -18.5260 -18.5260 -18.5259 -18.5259 -18.5008 -18.5008 -8.6211 -8.6211 -8.0427 -8.0427 -8.0384 -8.0384 -8.0095 -8.0095 -7.9839 -7.9839 -7.9703 -7.9703 -0.0250 -0.0250 0.2621 0.2621 0.5110 0.5110 0.5411 0.5411 0.7327 0.7327 1.0483 1.0483 1.1476 1.1476 1.4596 1.4596 1.6918 1.6918 1.7103 1.7103 1.7551 1.7551 1.8761 1.8761 2.1351 2.1351 2.2570 2.2570 2.7413 2.7413 2.8794 2.8794 3.3519 3.3519 3.4119 3.4119 6.2952 6.2952 6.3556 6.3556 6.4213 6.4213 6.5899 6.5899 6.7345 6.7345 6.8363 6.8363 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 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 0.3308 ( 9392 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.5298 -8.5298 -8.0816 -8.0816 -8.0766 -8.0766 -8.0302 -8.0302 -8.0029 -8.0029 -7.9639 -7.9639 0.0675 0.0675 0.1586 0.1586 0.5233 0.5233 0.5815 0.5815 0.6798 0.6798 1.1973 1.1973 1.3417 1.3417 1.4284 1.4284 1.6149 1.6149 1.7334 1.7334 1.9017 1.9017 1.9432 1.9432 2.1521 2.1521 2.3425 2.3425 2.6152 2.6152 2.7741 2.7741 2.9583 2.9583 3.2576 3.2576 6.0902 6.0902 6.1726 6.1726 6.3955 6.3955 6.7689 6.7689 6.8611 6.8611 6.9798 6.9798 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 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 0.0000-0.6616 ( 9396 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5356 -18.5356 -18.5167 -18.5167 -18.5081 -18.5081 -8.3624 -8.3624 -8.2258 -8.2258 -8.1114 -8.1114 -8.0503 -8.0503 -7.9900 -7.9900 -7.9647 -7.9647 0.0064 0.0064 0.3358 0.3358 0.5249 0.5249 0.7199 0.7199 0.7281 0.7281 1.1288 1.1288 1.2948 1.2948 1.4658 1.4658 1.5339 1.5339 1.7064 1.7064 1.8178 1.8178 2.0212 2.0212 2.2345 2.2345 2.4213 2.4213 2.6865 2.6865 2.7087 2.7087 2.8247 2.8247 3.0655 3.0655 5.8381 5.8381 6.0451 6.0451 6.4107 6.4107 6.7819 6.7819 6.9588 6.9588 7.1742 7.1742 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 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 0.3076-0.1218 ( 9392 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.5298 -8.5298 -8.0816 -8.0816 -8.0766 -8.0766 -8.0302 -8.0302 -8.0029 -8.0029 -7.9639 -7.9639 0.0675 0.0675 0.1586 0.1586 0.5233 0.5233 0.5815 0.5815 0.6798 0.6798 1.1973 1.1973 1.3417 1.3417 1.4284 1.4284 1.6149 1.6149 1.7334 1.7334 1.9017 1.9017 1.9432 1.9432 2.1521 2.1521 2.3425 2.3425 2.6152 2.6152 2.7741 2.7741 2.9583 2.9583 3.2576 3.2576 6.0902 6.0902 6.1726 6.1726 6.3955 6.3955 6.7689 6.7689 6.8611 6.8611 6.9798 6.9798 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 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 0.3076 0.2090 ( 9372 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.5087 -8.5087 -8.0764 -8.0764 -8.0611 -8.0611 -8.0332 -8.0332 -8.0189 -8.0189 -7.9927 -7.9927 0.1159 0.1159 0.1783 0.1783 0.4846 0.4846 0.6140 0.6140 0.7267 0.7267 1.2435 1.2435 1.3460 1.3460 1.4773 1.4773 1.5818 1.5818 1.7369 1.7369 1.8611 1.8611 1.9120 1.9120 2.1377 2.1377 2.3162 2.3162 2.5739 2.5739 2.7361 2.7361 2.9138 2.9138 3.1915 3.1915 6.1525 6.1525 6.1886 6.1886 6.3497 6.3497 6.7561 6.7561 6.8798 6.8798 6.9869 6.9869 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 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 0.3076-0.7834 ( 9377 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3424 -8.3424 -8.1825 -8.1825 -8.1187 -8.1187 -8.0776 -8.0776 -8.0071 -8.0071 -7.9827 -7.9827 0.1272 0.1272 0.3206 0.3206 0.5393 0.5393 0.6379 0.6379 0.7667 0.7667 1.0734 1.0734 1.3242 1.3242 1.4753 1.4753 1.5307 1.5307 1.7192 1.7192 1.8723 1.8723 2.1077 2.1077 2.2362 2.2362 2.4305 2.4305 2.5301 2.5301 2.6799 2.6799 2.7909 2.7909 2.9535 2.9535 5.9608 5.9608 5.9853 5.9853 6.1899 6.1899 6.8756 6.8756 7.0423 7.0423 7.0860 7.0860 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 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 0.3076-0.4526 ( 9386 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3946 -8.3946 -8.1645 -8.1645 -8.0887 -8.0887 -8.0718 -8.0718 -8.0057 -8.0057 -7.9797 -7.9797 0.1366 0.1366 0.2590 0.2590 0.4915 0.4915 0.5943 0.5943 0.7226 0.7226 1.1678 1.1678 1.2848 1.2848 1.4537 1.4537 1.5623 1.5623 1.7628 1.7628 1.8593 1.8593 2.0963 2.0963 2.2475 2.2475 2.4324 2.4324 2.5135 2.5135 2.7515 2.7515 2.8534 2.8534 3.0443 3.0443 5.9127 5.9127 5.9984 5.9984 6.2082 6.2082 6.8574 6.8574 7.0449 7.0449 7.0878 7.0878 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 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 = 0.0000-0.6151 0.2435 ( 9396 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5356 -18.5356 -18.5167 -18.5167 -18.5081 -18.5081 -8.3624 -8.3624 -8.2258 -8.2258 -8.1114 -8.1114 -8.0503 -8.0503 -7.9900 -7.9900 -7.9647 -7.9647 0.0064 0.0064 0.3358 0.3358 0.5249 0.5249 0.7199 0.7199 0.7281 0.7281 1.1288 1.1288 1.2948 1.2948 1.4658 1.4658 1.5339 1.5339 1.7064 1.7064 1.8178 1.8178 2.0212 2.0212 2.2345 2.2345 2.4213 2.4213 2.6865 2.6865 2.7087 2.7087 2.8247 2.8247 3.0655 3.0655 5.8381 5.8381 6.0451 6.0451 6.4107 6.4107 6.7819 6.7819 6.9588 6.9588 7.1742 7.1742 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 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 = 0.0000-0.6151 0.5743 ( 9377 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3586 -8.3586 -8.1571 -8.1571 -8.1105 -8.1105 -8.0547 -8.0547 -8.0260 -8.0260 -8.0044 -8.0044 0.2111 0.2111 0.2989 0.2989 0.4780 0.4780 0.6108 0.6108 0.8081 0.8081 1.0758 1.0758 1.2917 1.2917 1.4792 1.4792 1.5547 1.5547 1.7458 1.7458 1.8428 1.8428 2.0279 2.0279 2.2141 2.2141 2.4195 2.4195 2.5319 2.5319 2.6475 2.6475 2.8631 2.8631 3.0327 3.0327 5.9453 5.9453 6.0079 6.0079 6.2148 6.2148 6.8508 6.8508 7.0410 7.0410 7.1582 7.1582 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 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 = 0.0000-0.6151-0.4181 ( 9368 PWs) bands (ev): -38.9768 -38.9768 -38.9757 -38.9757 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5357 -18.5357 -18.5167 -18.5167 -18.5081 -18.5081 -8.3055 -8.3055 -8.1818 -8.1818 -8.1044 -8.1044 -8.0674 -8.0674 -8.0297 -8.0297 -8.0286 -8.0286 0.0862 0.0862 0.3622 0.3622 0.5801 0.5801 0.7110 0.7110 0.8611 0.8611 1.0087 1.0087 1.3720 1.3720 1.5593 1.5593 1.5885 1.5885 1.7005 1.7005 1.9271 1.9271 1.9893 1.9893 2.1188 2.1188 2.3184 2.3184 2.3834 2.3834 2.6579 2.6579 2.7356 2.7356 3.0182 3.0182 5.8810 5.8810 6.1016 6.1016 6.3266 6.3266 6.7153 6.7153 7.0036 7.0036 7.2075 7.2075 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 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 = 0.2500-0.1792-0.1218 ( 9392 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.5298 -8.5298 -8.0816 -8.0816 -8.0766 -8.0766 -8.0302 -8.0302 -8.0029 -8.0029 -7.9639 -7.9639 0.0675 0.0675 0.1586 0.1586 0.5233 0.5233 0.5815 0.5815 0.6798 0.6798 1.1973 1.1973 1.3417 1.3417 1.4284 1.4284 1.6149 1.6149 1.7334 1.7334 1.9017 1.9017 1.9432 1.9432 2.1521 2.1521 2.3425 2.3425 2.6152 2.6152 2.7741 2.7741 2.9583 2.9583 3.2576 3.2576 6.0902 6.0902 6.1726 6.1726 6.3955 6.3955 6.7689 6.7689 6.8611 6.8611 6.9798 6.9798 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 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 = 0.2500-0.1792 0.2090 ( 9372 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.5087 -8.5087 -8.0764 -8.0764 -8.0611 -8.0611 -8.0332 -8.0332 -8.0189 -8.0189 -7.9927 -7.9927 0.1159 0.1159 0.1783 0.1783 0.4846 0.4846 0.6140 0.6140 0.7267 0.7267 1.2435 1.2435 1.3460 1.3460 1.4773 1.4773 1.5818 1.5818 1.7369 1.7369 1.8611 1.8611 1.9120 1.9120 2.1377 2.1377 2.3162 2.3162 2.5739 2.5739 2.7361 2.7361 2.9138 2.9138 3.1915 3.1915 6.1525 6.1525 6.1886 6.1886 6.3497 6.3497 6.7561 6.7561 6.8798 6.8798 6.9869 6.9869 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 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 = 0.2500-0.1792-0.7834 ( 9377 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3586 -8.3586 -8.1571 -8.1571 -8.1105 -8.1105 -8.0547 -8.0547 -8.0260 -8.0260 -8.0044 -8.0044 0.2111 0.2111 0.2989 0.2989 0.4780 0.4780 0.6108 0.6108 0.8081 0.8081 1.0758 1.0758 1.2917 1.2917 1.4792 1.4792 1.5547 1.5547 1.7458 1.7458 1.8428 1.8428 2.0279 2.0279 2.2141 2.2141 2.4195 2.4195 2.5319 2.5319 2.6475 2.6475 2.8631 2.8631 3.0327 3.0327 5.9453 5.9453 6.0079 6.0079 6.2148 6.2148 6.8508 6.8508 7.0410 7.0410 7.1582 7.1582 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 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 = 0.2500-0.1792-0.4526 ( 9386 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3946 -8.3946 -8.1645 -8.1645 -8.0887 -8.0887 -8.0718 -8.0718 -8.0057 -8.0057 -7.9797 -7.9797 0.1366 0.1366 0.2590 0.2590 0.4915 0.4915 0.5943 0.5943 0.7226 0.7226 1.1678 1.1678 1.2848 1.2848 1.4537 1.4537 1.5623 1.5623 1.7628 1.7628 1.8593 1.8593 2.0963 2.0963 2.2475 2.2475 2.4324 2.4324 2.5135 2.5135 2.7515 2.7515 2.8534 2.8534 3.0443 3.0443 5.9127 5.9127 5.9984 5.9984 6.2082 6.2082 6.8574 6.8574 7.0449 7.0449 7.0878 7.0878 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 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 0.1284-0.2435 ( 9372 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.5087 -8.5087 -8.0764 -8.0764 -8.0611 -8.0611 -8.0332 -8.0332 -8.0189 -8.0189 -7.9927 -7.9927 0.1159 0.1159 0.1783 0.1783 0.4846 0.4846 0.6140 0.6140 0.7267 0.7267 1.2435 1.2435 1.3460 1.3460 1.4773 1.4773 1.5818 1.5818 1.7369 1.7369 1.8611 1.8611 1.9120 1.9120 2.1377 2.1377 2.3162 2.3162 2.5739 2.5739 2.7361 2.7361 2.9138 2.9138 3.1915 3.1915 6.1525 6.1525 6.1886 6.1886 6.3497 6.3497 6.7561 6.7561 6.8798 6.8798 6.9869 6.9869 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 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 0.1284 0.0873 ( 9365 PWs) bands (ev): -38.9779 -38.9779 -38.9747 -38.9747 -19.9706 -19.9706 -19.9516 -19.9516 -18.5514 -18.5514 -18.5260 -18.5260 -18.5259 -18.5259 -18.5008 -18.5008 -8.5549 -8.5549 -8.0941 -8.0941 -8.0368 -8.0368 -8.0336 -8.0336 -7.9886 -7.9886 -7.9751 -7.9751 0.1995 0.1995 0.2461 0.2461 0.4840 0.4840 0.6285 0.6285 0.7542 0.7542 1.1244 1.1244 1.1911 1.1911 1.4885 1.4885 1.6517 1.6517 1.6598 1.6598 1.7279 1.7279 1.8855 1.8855 2.0033 2.0033 2.2725 2.2725 2.6549 2.6549 2.8344 2.8344 3.0052 3.0052 3.2869 3.2869 6.3380 6.3380 6.3582 6.3582 6.4426 6.4426 6.5590 6.5590 6.7960 6.7960 6.9050 6.9050 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 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 0.1284-0.9051 ( 9365 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.4378 -8.4378 -8.1343 -8.1343 -8.0822 -8.0822 -8.0698 -8.0698 -8.0074 -8.0074 -7.9714 -7.9714 0.1045 0.1045 0.3949 0.3949 0.5684 0.5684 0.6451 0.6451 0.7478 0.7478 1.2141 1.2141 1.2737 1.2737 1.4415 1.4415 1.5333 1.5333 1.6757 1.6757 1.7966 1.7966 1.9443 1.9443 2.1662 2.1662 2.4159 2.4159 2.5339 2.5339 2.6258 2.6258 2.8123 2.8123 3.0314 3.0314 6.1256 6.1256 6.2474 6.2474 6.4122 6.4122 6.8033 6.8033 6.8655 6.8655 7.0225 7.0225 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 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 0.1284-0.5743 ( 9385 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5356 -18.5356 -18.5167 -18.5167 -18.5081 -18.5081 -8.3422 -8.3422 -8.1815 -8.1815 -8.1192 -8.1192 -8.0815 -8.0815 -8.0007 -8.0007 -7.9860 -7.9860 0.0442 0.0442 0.3916 0.3916 0.5502 0.5502 0.6525 0.6525 0.7756 0.7756 1.0983 1.0983 1.2924 1.2924 1.4771 1.4771 1.6317 1.6317 1.7202 1.7202 1.8728 1.8728 2.0615 2.0615 2.1460 2.1460 2.3728 2.3728 2.5124 2.5124 2.6759 2.6759 2.8033 2.8033 3.0156 3.0156 5.8491 5.8491 6.0960 6.0960 6.3645 6.3645 6.7472 6.7472 6.9745 6.9745 7.2026 7.2026 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 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 = 0.2500-0.7943 0.1218 ( 9377 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3424 -8.3424 -8.1825 -8.1825 -8.1187 -8.1187 -8.0776 -8.0776 -8.0071 -8.0071 -7.9827 -7.9827 0.1272 0.1272 0.3206 0.3206 0.5393 0.5393 0.6379 0.6379 0.7667 0.7667 1.0734 1.0734 1.3242 1.3242 1.4753 1.4753 1.5307 1.5307 1.7192 1.7192 1.8723 1.8723 2.1077 2.1077 2.2362 2.2362 2.4305 2.4305 2.5301 2.5301 2.6799 2.6799 2.7909 2.7909 2.9535 2.9535 5.9608 5.9608 5.9853 5.9853 6.1899 6.1899 6.8756 6.8756 7.0423 7.0423 7.0860 7.0860 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 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 = 0.2500-0.7943 0.4526 ( 9365 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.4378 -8.4378 -8.1343 -8.1343 -8.0822 -8.0822 -8.0698 -8.0698 -8.0074 -8.0074 -7.9714 -7.9714 0.1045 0.1045 0.3949 0.3949 0.5684 0.5684 0.6451 0.6451 0.7478 0.7478 1.2141 1.2141 1.2737 1.2737 1.4415 1.4415 1.5333 1.5333 1.6757 1.6757 1.7966 1.7966 1.9443 1.9443 2.1662 2.1662 2.4159 2.4159 2.5339 2.5339 2.6258 2.6258 2.8123 2.8123 3.0314 3.0314 6.1256 6.1256 6.2474 6.2474 6.4122 6.4122 6.8033 6.8033 6.8655 6.8655 7.0225 7.0225 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 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 = 0.2500-0.7943-0.5398 ( 9363 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.3983 -8.3983 -8.1738 -8.1738 -8.0788 -8.0788 -8.0406 -8.0406 -8.0184 -8.0184 -7.9991 -7.9991 0.1171 0.1171 0.4318 0.4318 0.5821 0.5821 0.7123 0.7123 0.7957 0.7957 1.1581 1.1581 1.2811 1.2811 1.4512 1.4512 1.5653 1.5653 1.6755 1.6755 1.8022 1.8022 1.9520 1.9520 2.1091 2.1091 2.3162 2.3162 2.5026 2.5026 2.5783 2.5783 2.7982 2.7982 2.9811 2.9811 6.1711 6.1711 6.2578 6.2578 6.3805 6.3805 6.7924 6.7924 6.8663 6.8663 7.0390 7.0390 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 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 = 0.2500-0.7943-0.2090 ( 9394 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.2792 -8.2792 -8.1875 -8.1875 -8.1534 -8.1534 -8.0777 -8.0777 -8.0354 -8.0354 -7.9842 -7.9842 0.1851 0.1851 0.4094 0.4094 0.5547 0.5547 0.6604 0.6604 0.7619 0.7619 0.9776 0.9776 1.3150 1.3150 1.4739 1.4739 1.5583 1.5583 1.7855 1.7855 1.8752 1.8752 2.0424 2.0424 2.1891 2.1891 2.3423 2.3423 2.5209 2.5209 2.7021 2.7021 2.7789 2.7789 2.8754 2.8754 5.9738 5.9738 6.0143 6.0143 6.1938 6.1938 6.8790 6.8790 7.0652 7.0652 7.1182 7.1182 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 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 = 0.2500-0.4867 0.0000 ( 9386 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3946 -8.3946 -8.1645 -8.1645 -8.0887 -8.0887 -8.0718 -8.0718 -8.0057 -8.0057 -7.9797 -7.9797 0.1366 0.1366 0.2590 0.2590 0.4915 0.4915 0.5943 0.5943 0.7226 0.7226 1.1678 1.1678 1.2848 1.2848 1.4537 1.4537 1.5623 1.5623 1.7628 1.7628 1.8593 1.8593 2.0963 2.0963 2.2475 2.2475 2.4324 2.4324 2.5135 2.5135 2.7515 2.7515 2.8534 2.8534 3.0443 3.0443 5.9127 5.9127 5.9984 5.9984 6.2082 6.2082 6.8574 6.8574 7.0449 7.0449 7.0878 7.0878 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 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 = 0.2500-0.4867 0.3308 ( 9385 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5356 -18.5356 -18.5167 -18.5167 -18.5081 -18.5081 -8.3422 -8.3422 -8.1815 -8.1815 -8.1192 -8.1192 -8.0815 -8.0815 -8.0007 -8.0007 -7.9860 -7.9860 0.0442 0.0442 0.3916 0.3916 0.5502 0.5502 0.6525 0.6525 0.7756 0.7756 1.0983 1.0983 1.2924 1.2924 1.4771 1.4771 1.6317 1.6317 1.7202 1.7202 1.8728 1.8728 2.0615 2.0615 2.1460 2.1460 2.3728 2.3728 2.5124 2.5124 2.6759 2.6759 2.8033 2.8033 3.0156 3.0156 5.8491 5.8491 6.0960 6.0960 6.3645 6.3645 6.7472 6.7472 6.9745 6.9745 7.2026 7.2026 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 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 = 0.2500-0.4867-0.6616 ( 9394 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.2792 -8.2792 -8.1875 -8.1875 -8.1534 -8.1534 -8.0777 -8.0777 -8.0355 -8.0355 -7.9842 -7.9842 0.1851 0.1851 0.4094 0.4094 0.5547 0.5547 0.6604 0.6604 0.7619 0.7619 0.9776 0.9776 1.3150 1.3150 1.4739 1.4739 1.5583 1.5583 1.7855 1.7855 1.8752 1.8752 2.0424 2.0424 2.1891 2.1891 2.3423 2.3423 2.5209 2.5209 2.7021 2.7021 2.7789 2.7789 2.8754 2.8754 5.9738 5.9738 6.0143 6.0143 6.1938 6.1938 6.8790 6.8790 7.0652 7.0652 7.1182 7.1182 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 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 = 0.2500-0.4867-0.3308 ( 9385 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5356 -18.5356 -18.5167 -18.5167 -18.5081 -18.5081 -8.3422 -8.3422 -8.1815 -8.1815 -8.1192 -8.1192 -8.0815 -8.0815 -8.0007 -8.0007 -7.9860 -7.9860 0.0442 0.0442 0.3916 0.3916 0.5502 0.5502 0.6525 0.6525 0.7756 0.7756 1.0983 1.0983 1.2924 1.2924 1.4771 1.4771 1.6317 1.6317 1.7202 1.7202 1.8728 1.8728 2.0615 2.0615 2.1460 2.1460 2.3728 2.3728 2.5124 2.5124 2.6759 2.6759 2.8033 2.8033 3.0156 3.0156 5.8491 5.8491 6.0960 6.0960 6.3645 6.3645 6.7472 6.7472 6.9745 6.9745 7.2026 7.2026 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 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 0.3583 0.2435 ( 9396 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5356 -18.5356 -18.5167 -18.5167 -18.5081 -18.5081 -8.3624 -8.3624 -8.2258 -8.2258 -8.1114 -8.1114 -8.0503 -8.0503 -7.9900 -7.9900 -7.9647 -7.9647 0.0064 0.0064 0.3358 0.3358 0.5249 0.5249 0.7199 0.7199 0.7281 0.7281 1.1288 1.1288 1.2948 1.2948 1.4658 1.4658 1.5339 1.5339 1.7064 1.7064 1.8178 1.8178 2.0212 2.0212 2.2345 2.2345 2.4213 2.4213 2.6865 2.6865 2.7087 2.7087 2.8247 2.8247 3.0655 3.0655 5.8381 5.8381 6.0451 6.0451 6.4107 6.4107 6.7819 6.7819 6.9588 6.9588 7.1742 7.1742 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 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 0.3583 0.5743 ( 9377 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3424 -8.3424 -8.1825 -8.1825 -8.1187 -8.1187 -8.0776 -8.0776 -8.0071 -8.0071 -7.9827 -7.9827 0.1272 0.1272 0.3206 0.3206 0.5393 0.5393 0.6379 0.6379 0.7667 0.7667 1.0734 1.0734 1.3242 1.3242 1.4753 1.4753 1.5307 1.5307 1.7192 1.7192 1.8723 1.8723 2.1077 2.1077 2.2362 2.2362 2.4305 2.4305 2.5301 2.5301 2.6799 2.6799 2.7909 2.7909 2.9535 2.9535 5.9608 5.9608 5.9853 5.9853 6.1899 6.1899 6.8756 6.8756 7.0423 7.0423 7.0860 7.0860 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 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 0.3583-0.4181 ( 9368 PWs) bands (ev): -38.9768 -38.9768 -38.9757 -38.9757 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5357 -18.5357 -18.5167 -18.5167 -18.5081 -18.5081 -8.3055 -8.3055 -8.1818 -8.1818 -8.1044 -8.1044 -8.0674 -8.0674 -8.0297 -8.0297 -8.0286 -8.0286 0.0862 0.0862 0.3622 0.3622 0.5801 0.5801 0.7110 0.7110 0.8611 0.8611 1.0087 1.0087 1.3720 1.3720 1.5593 1.5593 1.5885 1.5885 1.7005 1.7005 1.9271 1.9271 1.9893 1.9893 2.1188 2.1188 2.3184 2.3184 2.3834 2.3834 2.6579 2.6579 2.7356 2.7356 3.0182 3.0182 5.8810 5.8810 6.1016 6.1016 6.3266 6.3266 6.7153 6.7153 7.0036 7.0036 7.2075 7.2075 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 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 0.6659 0.1218 ( 9377 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.3586 -8.3586 -8.1571 -8.1571 -8.1105 -8.1105 -8.0547 -8.0547 -8.0260 -8.0260 -8.0044 -8.0044 0.2111 0.2111 0.2989 0.2989 0.4780 0.4780 0.6108 0.6108 0.8081 0.8081 1.0758 1.0758 1.2917 1.2917 1.4792 1.4792 1.5547 1.5547 1.7458 1.7458 1.8428 1.8428 2.0279 2.0279 2.2141 2.2141 2.4195 2.4195 2.5319 2.5319 2.6475 2.6475 2.8631 2.8631 3.0327 3.0327 5.9453 5.9453 6.0079 6.0079 6.2148 6.2148 6.8508 6.8508 7.0410 7.0410 7.1582 7.1582 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 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 0.6659 0.4526 ( 9365 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.4378 -8.4378 -8.1343 -8.1343 -8.0822 -8.0822 -8.0698 -8.0698 -8.0074 -8.0074 -7.9714 -7.9714 0.1045 0.1045 0.3949 0.3949 0.5684 0.5684 0.6451 0.6451 0.7478 0.7478 1.2141 1.2141 1.2737 1.2737 1.4415 1.4415 1.5333 1.5333 1.6757 1.6757 1.7966 1.7966 1.9443 1.9443 2.1662 2.1662 2.4159 2.4159 2.5339 2.5339 2.6258 2.6258 2.8123 2.8123 3.0314 3.0314 6.1256 6.1256 6.2474 6.2474 6.4122 6.4122 6.8033 6.8033 6.8655 6.8655 7.0225 7.0225 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 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 0.6659-0.5398 ( 9363 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.3983 -8.3983 -8.1738 -8.1738 -8.0788 -8.0788 -8.0406 -8.0406 -8.0184 -8.0184 -7.9991 -7.9991 0.1171 0.1171 0.4318 0.4318 0.5821 0.5821 0.7123 0.7123 0.7957 0.7957 1.1581 1.1581 1.2811 1.2811 1.4512 1.4512 1.5653 1.5653 1.6755 1.6755 1.8022 1.8022 1.9520 1.9520 2.1091 2.1091 2.3162 2.3162 2.5026 2.5026 2.5783 2.5783 2.7982 2.7982 2.9811 2.9811 6.1711 6.1711 6.2578 6.2578 6.3805 6.3805 6.7924 6.7924 6.8663 6.8663 7.0390 7.0390 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 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 0.6659-0.2090 ( 9394 PWs) bands (ev): -38.9768 -38.9768 -38.9758 -38.9758 -19.9643 -19.9643 -19.9580 -19.9580 -18.5457 -18.5457 -18.5304 -18.5304 -18.5219 -18.5219 -18.5062 -18.5062 -8.2792 -8.2792 -8.1875 -8.1875 -8.1534 -8.1534 -8.0777 -8.0777 -8.0355 -8.0355 -7.9842 -7.9842 0.1851 0.1851 0.4094 0.4094 0.5547 0.5547 0.6604 0.6604 0.7619 0.7619 0.9776 0.9776 1.3150 1.3150 1.4739 1.4739 1.5583 1.5583 1.7855 1.7855 1.8752 1.8752 2.0424 2.0424 2.1891 2.1891 2.3423 2.3423 2.5209 2.5209 2.7021 2.7021 2.7789 2.7789 2.8754 2.8754 5.9738 5.9738 6.0143 6.0143 6.1938 6.1938 6.8790 6.8790 7.0652 7.0652 7.1182 7.1182 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 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 =-0.5000-0.2568 0.4871 ( 9368 PWs) bands (ev): -38.9768 -38.9768 -38.9757 -38.9757 -19.9643 -19.9643 -19.9580 -19.9580 -18.5438 -18.5438 -18.5357 -18.5357 -18.5167 -18.5167 -18.5081 -18.5081 -8.3055 -8.3055 -8.1818 -8.1818 -8.1044 -8.1044 -8.0674 -8.0674 -8.0297 -8.0297 -8.0286 -8.0286 0.0862 0.0862 0.3622 0.3622 0.5801 0.5801 0.7110 0.7110 0.8611 0.8611 1.0087 1.0087 1.3720 1.3720 1.5593 1.5593 1.5885 1.5885 1.7005 1.7005 1.9271 1.9271 1.9893 1.9893 2.1188 2.1188 2.3184 2.3184 2.3834 2.3834 2.6579 2.6579 2.7356 2.7356 3.0182 3.0182 5.8810 5.8810 6.1016 6.1016 6.3266 6.3266 6.7153 6.7153 7.0036 7.0036 7.2075 7.2075 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 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 =-0.5000-0.2568 0.8179 ( 9363 PWs) bands (ev): -38.9775 -38.9775 -38.9751 -38.9751 -19.9682 -19.9682 -19.9540 -19.9540 -18.5487 -18.5487 -18.5297 -18.5297 -18.5223 -18.5223 -18.5035 -18.5035 -8.3983 -8.3983 -8.1738 -8.1738 -8.0788 -8.0788 -8.0406 -8.0406 -8.0184 -8.0184 -7.9991 -7.9991 0.1171 0.1171 0.4318 0.4318 0.5821 0.5821 0.7123 0.7123 0.7957 0.7957 1.1581 1.1581 1.2811 1.2811 1.4512 1.4512 1.5653 1.5653 1.6755 1.6755 1.8022 1.8022 1.9520 1.9520 2.1091 2.1091 2.3162 2.3162 2.5026 2.5026 2.5783 2.5783 2.7982 2.7982 2.9811 2.9811 6.1711 6.1711 6.2578 6.2578 6.3805 6.3805 6.7924 6.7924 6.8663 6.8663 7.0390 7.0390 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 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 =-0.5000-0.2568-0.1745 ( 9386 PWs) bands (ev): -38.9779 -38.9779 -38.9747 -38.9747 -19.9706 -19.9706 -19.9516 -19.9516 -18.5514 -18.5514 -18.5261 -18.5261 -18.5258 -18.5258 -18.5008 -18.5008 -8.4497 -8.4497 -8.2159 -8.2159 -8.0314 -8.0314 -8.0279 -8.0279 -7.9945 -7.9945 -7.9809 -7.9809 0.1523 0.1523 0.5154 0.5154 0.6482 0.6482 0.6651 0.6651 0.8326 0.8326 1.0760 1.0760 1.2688 1.2688 1.4482 1.4482 1.5471 1.5471 1.6354 1.6354 1.7380 1.7380 1.7934 1.7934 1.8898 1.8898 2.3291 2.3291 2.5429 2.5429 2.6800 2.6800 2.7892 2.7892 3.2108 3.2108 6.3608 6.3608 6.3832 6.3832 6.4696 6.4696 6.5296 6.5296 6.8245 6.8245 6.9389 6.9389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3447 ev ! total energy = -368.17221091 Ry Harris-Foulkes estimate = -368.17221091 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.57985226 Ry hartree contribution = 71.39854640 Ry xc contribution = -130.62204439 Ry ewald contribution = -204.36886065 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file YI3.save init_run : 7.32s CPU 8.11s WALL ( 1 calls) electrons : 201.48s CPU 210.07s WALL ( 1 calls) Called by init_run: wfcinit : 6.14s CPU 6.54s WALL ( 1 calls) potinit : 0.15s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 166.51s CPU 173.41s WALL ( 12 calls) sum_band : 28.89s CPU 29.91s WALL ( 12 calls) v_of_rho : 0.23s CPU 0.27s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.21s CPU 0.23s WALL ( 12 calls) newd : 6.08s CPU 6.09s WALL ( 12 calls) mix_rho : 0.15s CPU 0.18s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.51s WALL ( 900 calls) cegterg : 155.36s CPU 162.21s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.19s CPU 2.38s WALL ( 432 calls) addusdens : 2.88s CPU 2.88s WALL ( 12 calls) Called by *egterg: h_psi : 113.57s CPU 119.45s WALL ( 1565 calls) s_psi : 12.79s CPU 12.80s WALL ( 1565 calls) g_psi : 0.21s CPU 0.21s WALL ( 1097 calls) cdiaghg : 17.76s CPU 17.51s WALL ( 1493 calls) cegterg:over : 6.57s CPU 6.35s WALL ( 1097 calls) cegterg:upda : 3.14s CPU 3.48s WALL ( 1097 calls) cegterg:last : 1.70s CPU 1.84s WALL ( 432 calls) Called by h_psi: h_psi:vloc : 96.04s CPU 101.66s WALL ( 1565 calls) h_psi:vnl : 17.43s CPU 17.63s WALL ( 1565 calls) add_vuspsi : 9.05s CPU 9.49s WALL ( 1565 calls) General routines calbec : 11.49s CPU 11.11s WALL ( 1997 calls) fft : 0.54s CPU 0.60s WALL ( 366 calls) ffts : 0.06s CPU 0.07s WALL ( 96 calls) fftw : 109.29s CPU 114.37s WALL ( 409884 calls) interpolate : 0.20s CPU 0.21s WALL ( 96 calls) Parallel routines fft_scatter : 68.87s CPU 66.23s WALL ( 410346 calls) PWSCF : 3m35.60s CPU 3m49.66s WALL This run was terminated on: 19:38:23 27Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=