Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:10:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 33 9 2213 1035 155 Max 56 34 10 2218 1050 160 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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 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: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Y read from file: /users/gautes/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 and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E 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 0.33 Mb ( 288, 76) NL pseudopotentials 0.60 Mb ( 144, 272) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2218) G-vector shells 0.02 Mb ( 1976) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 288, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 1.56 Mb ( 12800, 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 6.8 secs per-process dynamical memory: 58.1 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 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 28.7 secs total energy = -368.15017366 Ry Harris-Foulkes estimate = -368.18733006 Ry estimated scf accuracy < 0.09113433 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 42.3 secs total energy = -368.16701776 Ry Harris-Foulkes estimate = -368.17581731 Ry estimated scf accuracy < 0.01655836 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 3.0 total cpu time spent up to now is 55.7 secs total energy = -368.17069418 Ry Harris-Foulkes estimate = -368.17282885 Ry estimated scf accuracy < 0.00470214 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.35E-06, avg # of iterations = 3.1 total cpu time spent up to now is 68.1 secs total energy = -368.17181043 Ry Harris-Foulkes estimate = -368.17250664 Ry estimated scf accuracy < 0.00182855 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.86E-06, avg # of iterations = 2.0 total cpu time spent up to now is 78.9 secs total energy = -368.17219100 Ry Harris-Foulkes estimate = -368.17221054 Ry estimated scf accuracy < 0.00004819 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-08, avg # of iterations = 4.3 total cpu time spent up to now is 92.0 secs total energy = -368.17220991 Ry Harris-Foulkes estimate = -368.17221108 Ry estimated scf accuracy < 0.00000409 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-09, avg # of iterations = 2.7 total cpu time spent up to now is 103.5 secs total energy = -368.17221084 Ry Harris-Foulkes estimate = -368.17221084 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 4.0 total cpu time spent up to now is 118.8 secs total energy = -368.17221090 Ry Harris-Foulkes estimate = -368.17221092 Ry estimated scf accuracy < 0.00000005 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 129.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9351 PWs) bands (ev): -38.9778 -38.9778 -38.9746 -38.9746 -19.9705 -19.9705 -19.9515 -19.9515 -18.5513 -18.5513 -18.5259 -18.5259 -18.5258 -18.5258 -18.5007 -18.5007 -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 6.7346 6.7346 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): -38.9774 -38.9774 -38.9751 -38.9751 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5222 -18.5222 -18.5034 -18.5034 -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 6.3956 6.3956 6.7689 6.7689 6.8612 6.8612 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -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 6.4108 6.4108 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): -38.9774 -38.9774 -38.9751 -38.9751 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5222 -18.5222 -18.5034 -18.5034 -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 6.3956 6.3956 6.7689 6.7689 6.8612 6.8612 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): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5222 -18.5222 -18.5034 -18.5034 -8.5087 -8.5087 -8.0765 -8.0765 -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 2.7360 2.7360 2.9138 2.9138 3.1914 3.1914 6.1525 6.1525 6.1887 6.1887 6.3497 6.3497 6.7561 6.7561 6.8799 6.8799 6.9870 6.9870 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): -38.9767 -38.9767 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.3586 -8.3586 -8.1571 -8.1571 -8.1105 -8.1105 -8.0548 -8.0548 -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 6.0080 6.0080 6.2148 6.2148 6.8508 6.8508 7.0411 7.0411 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 0.3076-0.4526 ( 9386 PWs) bands (ev): -38.9768 -38.9768 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -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 5.9128 5.9128 5.9985 5.9985 6.2082 6.2082 6.8575 6.8575 7.0449 7.0449 7.0879 7.0879 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -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 6.4108 6.4108 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): -38.9767 -38.9767 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.3425 -8.3425 -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 6.8757 6.8757 7.0424 7.0424 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 = 0.0000-0.6151-0.4181 ( 9368 PWs) bands (ev): -38.9768 -38.9768 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -8.3055 -8.3055 -8.1818 -8.1818 -8.1044 -8.1044 -8.0674 -8.0674 -8.0297 -8.0297 -8.0287 -8.0287 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 6.7154 6.7154 7.0037 7.0037 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): -38.9774 -38.9774 -38.9751 -38.9751 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5222 -18.5222 -18.5034 -18.5034 -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 6.3956 6.3956 6.7689 6.7689 6.8612 6.8612 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): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5222 -18.5222 -18.5034 -18.5034 -8.5087 -8.5087 -8.0765 -8.0765 -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 2.7360 2.7360 2.9138 2.9138 3.1914 3.1914 6.1525 6.1525 6.1887 6.1887 6.3497 6.3497 6.7561 6.7561 6.8799 6.8799 6.9870 6.9870 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): -38.9767 -38.9767 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.3425 -8.3425 -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 6.8757 6.8757 7.0424 7.0424 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 = 0.2500-0.1792-0.4526 ( 9386 PWs) bands (ev): -38.9768 -38.9768 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -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 5.9128 5.9128 5.9985 5.9985 6.2082 6.2082 6.8575 6.8575 7.0449 7.0449 7.0879 7.0879 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): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5222 -18.5222 -18.5034 -18.5034 -8.5087 -8.5087 -8.0765 -8.0765 -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 2.7360 2.7360 2.9138 2.9138 3.1914 3.1914 6.1525 6.1525 6.1887 6.1887 6.3497 6.3497 6.7561 6.7561 6.8799 6.8799 6.9870 6.9870 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): -38.9778 -38.9778 -38.9746 -38.9746 -19.9705 -19.9705 -19.9515 -19.9515 -18.5513 -18.5513 -18.5260 -18.5260 -18.5258 -18.5258 -18.5007 -18.5007 -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 3.0051 3.0051 3.2869 3.2869 6.3380 6.3380 6.3582 6.3582 6.4426 6.4426 6.5590 6.5590 6.7960 6.7960 6.9051 6.9051 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): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5223 -18.5223 -18.5034 -18.5034 -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 6.2475 6.2475 6.4122 6.4122 6.8033 6.8033 6.8655 6.8655 7.0226 7.0226 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -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 5.8492 5.8492 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): -38.9767 -38.9767 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.3586 -8.3586 -8.1571 -8.1571 -8.1105 -8.1105 -8.0548 -8.0548 -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 6.0080 6.0080 6.2148 6.2148 6.8508 6.8508 7.0411 7.0411 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 = 0.2500-0.7943 0.4526 ( 9365 PWs) bands (ev): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5223 -18.5223 -18.5034 -18.5034 -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 6.2475 6.2475 6.4122 6.4122 6.8033 6.8033 6.8655 6.8655 7.0226 7.0226 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): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5223 -18.5223 -18.5034 -18.5034 -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 6.7925 6.7925 6.8663 6.8663 7.0391 7.0391 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.2792 -8.2792 -8.1876 -8.1876 -8.1534 -8.1534 -8.0777 -8.0777 -8.0355 -8.0355 -7.9842 -7.9842 0.1852 0.1852 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 2.7788 2.7788 2.8754 2.8754 5.9738 5.9738 6.0143 6.0143 6.1938 6.1938 6.8791 6.8791 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -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 5.9128 5.9128 5.9985 5.9985 6.2082 6.2082 6.8575 6.8575 7.0449 7.0449 7.0879 7.0879 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -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 5.8492 5.8492 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.2792 -8.2792 -8.1876 -8.1876 -8.1534 -8.1534 -8.0777 -8.0777 -8.0355 -8.0355 -7.9842 -7.9842 0.1852 0.1852 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 2.7788 2.7788 2.8754 2.8754 5.9738 5.9738 6.0143 6.0143 6.1938 6.1938 6.8791 6.8791 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -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 5.8492 5.8492 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -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 6.4108 6.4108 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): -38.9767 -38.9767 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.3586 -8.3586 -8.1571 -8.1571 -8.1105 -8.1105 -8.0548 -8.0548 -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 6.0080 6.0080 6.2148 6.2148 6.8508 6.8508 7.0411 7.0411 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 0.3583-0.4181 ( 9368 PWs) bands (ev): -38.9768 -38.9768 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -8.3055 -8.3055 -8.1818 -8.1818 -8.1044 -8.1044 -8.0674 -8.0674 -8.0297 -8.0297 -8.0287 -8.0287 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 6.7154 6.7154 7.0037 7.0037 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): -38.9767 -38.9767 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.3425 -8.3425 -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 6.8757 6.8757 7.0424 7.0424 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 0.6659 0.4526 ( 9365 PWs) bands (ev): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5223 -18.5223 -18.5034 -18.5034 -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 6.2475 6.2475 6.4122 6.4122 6.8033 6.8033 6.8655 6.8655 7.0226 7.0226 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): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5223 -18.5223 -18.5034 -18.5034 -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 6.7925 6.7925 6.8663 6.8663 7.0391 7.0391 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 -38.9757 -38.9757 -19.9642 -19.9642 -19.9579 -19.9579 -18.5457 -18.5457 -18.5303 -18.5303 -18.5218 -18.5218 -18.5061 -18.5061 -8.2792 -8.2792 -8.1876 -8.1876 -8.1534 -8.1534 -8.0777 -8.0777 -8.0355 -8.0355 -7.9842 -7.9842 0.1852 0.1852 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 2.7788 2.7788 2.8754 2.8754 5.9738 5.9738 6.0143 6.0143 6.1938 6.1938 6.8791 6.8791 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 -19.9642 -19.9642 -19.9579 -19.9579 -18.5437 -18.5437 -18.5356 -18.5356 -18.5167 -18.5167 -18.5080 -18.5080 -8.3055 -8.3055 -8.1818 -8.1818 -8.1044 -8.1044 -8.0674 -8.0674 -8.0297 -8.0297 -8.0287 -8.0287 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 6.7154 6.7154 7.0037 7.0037 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): -38.9774 -38.9774 -38.9750 -38.9750 -19.9681 -19.9681 -19.9540 -19.9540 -18.5486 -18.5486 -18.5296 -18.5296 -18.5223 -18.5223 -18.5034 -18.5034 -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 6.7925 6.7925 6.8663 6.8663 7.0391 7.0391 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): -38.9778 -38.9778 -38.9746 -38.9746 -19.9705 -19.9705 -19.9515 -19.9515 -18.5513 -18.5513 -18.5260 -18.5260 -18.5258 -18.5258 -18.5007 -18.5007 -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 6.3609 6.3609 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 4.3448 ev ! total energy = -368.17221091 Ry Harris-Foulkes estimate = -368.17221091 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.57997783 Ry hartree contribution = 71.39867252 Ry xc contribution = -130.62204495 Ry ewald contribution = -204.36886065 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file YI3.save init_run : 4.49s CPU 4.64s WALL ( 1 calls) electrons : 121.10s CPU 122.63s WALL ( 1 calls) Called by init_run: wfcinit : 4.09s CPU 4.16s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 102.39s CPU 103.63s WALL ( 10 calls) sum_band : 17.25s CPU 17.44s WALL ( 10 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.10s WALL ( 10 calls) newd : 1.28s CPU 1.32s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 756 calls) cegterg : 98.56s CPU 99.67s WALL ( 360 calls) Called by sum_band: sum_band:bec : 3.21s CPU 3.21s WALL ( 360 calls) addusdens : 0.74s CPU 0.74s WALL ( 10 calls) Called by *egterg: h_psi : 69.02s CPU 70.07s WALL ( 1445 calls) s_psi : 6.32s CPU 6.39s WALL ( 1445 calls) g_psi : 0.10s CPU 0.08s WALL ( 1049 calls) cdiaghg : 19.18s CPU 19.17s WALL ( 1373 calls) cegterg:over : 3.08s CPU 3.08s WALL ( 1049 calls) cegterg:upda : 1.80s CPU 1.86s WALL ( 1049 calls) cegterg:last : 0.72s CPU 0.74s WALL ( 360 calls) cdiaghg:chol : 0.98s CPU 0.86s WALL ( 1373 calls) cdiaghg:inve : 0.58s CPU 0.54s WALL ( 1373 calls) cdiaghg:para : 1.11s CPU 1.10s WALL ( 2746 calls) Called by h_psi: h_psi:vloc : 59.62s CPU 60.63s WALL ( 1445 calls) h_psi:vnl : 9.26s CPU 9.31s WALL ( 1445 calls) add_vuspsi : 5.04s CPU 5.01s WALL ( 1445 calls) General routines calbec : 5.71s CPU 5.81s WALL ( 1805 calls) fft : 0.28s CPU 0.28s WALL ( 304 calls) ffts : 0.03s CPU 0.04s WALL ( 80 calls) fftw : 66.73s CPU 67.86s WALL ( 365884 calls) interpolate : 0.11s CPU 0.11s WALL ( 80 calls) Parallel routines fft_scatter : 40.94s CPU 41.47s WALL ( 366268 calls) PWSCF : 2m13.11s CPU 2m16.74s WALL This run was terminated on: 2:13: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=