Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:14: 4 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 35 30 8 1665 1305 197 Max 36 31 9 1674 1327 206 Sum 2585 2213 633 120279 94821 14535 bravais-lattice index = 14 lattice parameter (alat) = 12.9749 a.u. unit-cell volume = 2325.5751 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 211.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.974859 celldm(2)= 1.001311 celldm(3)= 1.271628 celldm(4)= -0.369585 celldm(5)= -0.008727 celldm(6)= -0.401948 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.402475 0.916863 0.000000 ) a(3) = ( -0.011097 -0.518133 1.161230 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.438969 0.205421 ) b(2) = ( 0.000000 1.090676 0.486652 ) b(3) = ( 0.000000 0.000000 0.861156 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Se 6.00 78.96000 Se( 1.00) Si 4.00 28.08550 Si( 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= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2870521), wk = 0.0416667 k( 3) = ( 0.0000000 0.2726689 0.1216630), wk = 0.0416667 k( 4) = ( 0.0000000 0.2726689 0.4087150), wk = 0.0416667 k( 5) = ( 0.0000000 0.2726689 -0.1653891), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5453378 -0.2433260), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5453378 0.0437261), wk = 0.0416667 k( 8) = ( 0.2500000 0.1097423 0.0513553), wk = 0.0416667 k( 9) = ( 0.2500000 0.1097423 0.3384074), wk = 0.0416667 k( 10) = ( 0.2500000 0.1097423 -0.2356968), wk = 0.0416667 k( 11) = ( 0.2500000 0.3824112 0.1730183), wk = 0.0416667 k( 12) = ( 0.2500000 0.3824112 0.4600703), wk = 0.0416667 k( 13) = ( 0.2500000 0.3824112 -0.1140338), wk = 0.0416667 k( 14) = ( 0.2500000 -0.4355955 -0.1919706), wk = 0.0416667 k( 15) = ( 0.2500000 -0.4355955 0.0950814), wk = 0.0416667 k( 16) = ( 0.2500000 -0.4355955 -0.4790227), wk = 0.0416667 k( 17) = ( 0.2500000 -0.1629266 -0.0703077), wk = 0.0416667 k( 18) = ( 0.2500000 -0.1629266 0.2167444), wk = 0.0416667 k( 19) = ( 0.2500000 -0.1629266 -0.3573597), wk = 0.0416667 k( 20) = ( -0.5000000 -0.2194847 -0.1027106), wk = 0.0208333 k( 21) = ( -0.5000000 -0.2194847 0.1843414), wk = 0.0416667 k( 22) = ( -0.5000000 0.0531843 0.0189524), wk = 0.0416667 k( 23) = ( -0.5000000 0.0531843 0.3060044), wk = 0.0416667 k( 24) = ( -0.5000000 0.0531843 -0.2680997), wk = 0.0416667 k( 25) = ( -0.5000000 -0.7648225 -0.3460366), wk = 0.0208333 k( 26) = ( -0.5000000 -0.7648225 -0.0589845), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 120279 G-vectors FFT dimensions: ( 60, 64, 80) Smooth grid: 94821 G-vectors FFT dimensions: ( 60, 60, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 342, 116) NL pseudopotentials 0.75 Mb ( 171, 288) Each V/rho on FFT grid 0.12 Mb ( 7680) Each G-vector array 0.01 Mb ( 1672) G-vector shells 0.01 Mb ( 1638) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.42 Mb ( 342, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.02 Mb ( 288, 2, 116) Arrays for rho mixing 0.94 Mb ( 7680, 8) Initial potential from superposition of free atoms starting charge 95.99052, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 60.4 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 22.9 secs total energy = -612.05400966 Ry Harris-Foulkes estimate = -612.94079345 Ry estimated scf accuracy < 1.15672650 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 4.3 total cpu time spent up to now is 41.9 secs total energy = -611.83916105 Ry Harris-Foulkes estimate = -613.35724023 Ry estimated scf accuracy < 4.06323476 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.8 total cpu time spent up to now is 59.2 secs total energy = -612.13657190 Ry Harris-Foulkes estimate = -612.88093594 Ry estimated scf accuracy < 45.19635178 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 2.9 total cpu time spent up to now is 73.9 secs total energy = -612.51174349 Ry Harris-Foulkes estimate = -612.73075156 Ry estimated scf accuracy < 4.99686983 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 5.0 total cpu time spent up to now is 93.3 secs total energy = -607.49908988 Ry Harris-Foulkes estimate = -613.68956704 Ry estimated scf accuracy < 2653.98789466 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-03, avg # of iterations = 3.0 total cpu time spent up to now is 110.2 secs total energy = -612.61249514 Ry Harris-Foulkes estimate = -612.58448580 Ry estimated scf accuracy < 0.15192798 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 123.2 secs total energy = -612.61731546 Ry Harris-Foulkes estimate = -612.63623487 Ry estimated scf accuracy < 1.22413608 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-04, avg # of iterations = 2.0 total cpu time spent up to now is 135.7 secs total energy = -612.63109766 Ry Harris-Foulkes estimate = -612.63314001 Ry estimated scf accuracy < 0.12616524 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 1.1 total cpu time spent up to now is 146.9 secs total energy = -612.62900605 Ry Harris-Foulkes estimate = -612.63440404 Ry estimated scf accuracy < 0.16248072 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 159.3 secs total energy = -612.62910293 Ry Harris-Foulkes estimate = -612.63579157 Ry estimated scf accuracy < 0.30092300 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 171.5 secs total energy = -612.63225087 Ry Harris-Foulkes estimate = -612.63251815 Ry estimated scf accuracy < 0.05168196 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 183.6 secs total energy = -612.63120565 Ry Harris-Foulkes estimate = -612.63341194 Ry estimated scf accuracy < 0.14237567 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 2.0 total cpu time spent up to now is 195.5 secs total energy = -612.63201891 Ry Harris-Foulkes estimate = -612.63264021 Ry estimated scf accuracy < 0.05206486 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.38E-05, avg # of iterations = 1.0 total cpu time spent up to now is 206.1 secs total energy = -612.61042507 Ry Harris-Foulkes estimate = -612.63243935 Ry estimated scf accuracy < 0.04308849 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 5.0 negative rho (up, down): 2.257E-03 0.000E+00 total cpu time spent up to now is 232.6 secs total energy = -589.40434894 Ry Harris-Foulkes estimate = -617.77593480 Ry estimated scf accuracy < 34076.93842754 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 8.5 total cpu time spent up to now is 264.8 secs total energy = -612.54828012 Ry Harris-Foulkes estimate = -612.47262323 Ry estimated scf accuracy < 0.04373748 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-05, avg # of iterations = 2.8 total cpu time spent up to now is 280.2 secs total energy = -612.62192494 Ry Harris-Foulkes estimate = -612.56253851 Ry estimated scf accuracy < 0.04292087 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 1.9 total cpu time spent up to now is 292.1 secs total energy = -612.63128267 Ry Harris-Foulkes estimate = -612.62298300 Ry estimated scf accuracy < 0.04573274 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 1.0 total cpu time spent up to now is 303.4 secs total energy = -612.63220894 Ry Harris-Foulkes estimate = -612.63159197 Ry estimated scf accuracy < 0.03904646 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 314.5 secs total energy = -612.63218567 Ry Harris-Foulkes estimate = -612.63240503 Ry estimated scf accuracy < 0.04760540 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 325.7 secs total energy = -612.63227760 Ry Harris-Foulkes estimate = -612.63235380 Ry estimated scf accuracy < 0.03665338 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 1.3 total cpu time spent up to now is 337.4 secs total energy = -612.63201282 Ry Harris-Foulkes estimate = -612.63260374 Ry estimated scf accuracy < 0.06277399 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 1.6 total cpu time spent up to now is 349.1 secs total energy = -612.63224341 Ry Harris-Foulkes estimate = -612.63237041 Ry estimated scf accuracy < 0.03920727 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 1.0 total cpu time spent up to now is 360.4 secs total energy = -612.61591422 Ry Harris-Foulkes estimate = -612.63234469 Ry estimated scf accuracy < 0.03602901 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 5.4 negative rho (up, down): 4.048E-05 0.000E+00 total cpu time spent up to now is 388.1 secs total energy = -599.76383610 Ry Harris-Foulkes estimate = -614.83385658 Ry estimated scf accuracy < 12543.62259479 Ry iteration # 26 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 6.3 total cpu time spent up to now is 417.0 secs total energy = -612.59176214 Ry Harris-Foulkes estimate = -612.50604167 Ry estimated scf accuracy < 0.01984293 Ry iteration # 27 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.8 total cpu time spent up to now is 432.6 secs total energy = -612.62736260 Ry Harris-Foulkes estimate = -612.59754552 Ry estimated scf accuracy < 0.07818889 Ry iteration # 28 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 446.0 secs total energy = -612.62946781 Ry Harris-Foulkes estimate = -612.63135615 Ry estimated scf accuracy < 0.26056880 Ry iteration # 29 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 2.0 total cpu time spent up to now is 458.9 secs total energy = -612.63220330 Ry Harris-Foulkes estimate = -612.63199415 Ry estimated scf accuracy < 0.03091533 Ry iteration # 30 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 469.9 secs total energy = -612.63223037 Ry Harris-Foulkes estimate = -612.63223858 Ry estimated scf accuracy < 0.03002849 Ry iteration # 31 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 480.9 secs total energy = -612.63222009 Ry Harris-Foulkes estimate = -612.63224824 Ry estimated scf accuracy < 0.02866321 Ry iteration # 32 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 491.9 secs total energy = -612.63222133 Ry Harris-Foulkes estimate = -612.63222924 Ry estimated scf accuracy < 0.02761826 Ry iteration # 33 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 502.9 secs total energy = -612.63219565 Ry Harris-Foulkes estimate = -612.63223516 Ry estimated scf accuracy < 0.02769604 Ry iteration # 34 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 514.1 secs total energy = -612.62664007 Ry Harris-Foulkes estimate = -612.63222192 Ry estimated scf accuracy < 0.02650240 Ry iteration # 35 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 3.2 total cpu time spent up to now is 531.6 secs total energy = -612.55043476 Ry Harris-Foulkes estimate = -612.69941355 Ry estimated scf accuracy < 8.15053971 Ry iteration # 36 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 3.0 total cpu time spent up to now is 549.0 secs total energy = -612.63162206 Ry Harris-Foulkes estimate = -612.63197099 Ry estimated scf accuracy < 0.01535705 Ry iteration # 37 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 1.0 total cpu time spent up to now is 560.0 secs total energy = -612.63190085 Ry Harris-Foulkes estimate = -612.63192279 Ry estimated scf accuracy < 0.00162364 Ry iteration # 38 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-06, avg # of iterations = 2.0 total cpu time spent up to now is 571.7 secs total energy = -612.63190890 Ry Harris-Foulkes estimate = -612.63194492 Ry estimated scf accuracy < 0.00159842 Ry iteration # 39 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.0 total cpu time spent up to now is 584.1 secs total energy = -612.63183211 Ry Harris-Foulkes estimate = -612.63198585 Ry estimated scf accuracy < 0.00434727 Ry iteration # 40 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.0 total cpu time spent up to now is 597.8 secs total energy = -612.63157473 Ry Harris-Foulkes estimate = -612.63230673 Ry estimated scf accuracy < 0.03152262 Ry iteration # 41 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 2.0 total cpu time spent up to now is 611.2 secs total energy = -612.63193113 Ry Harris-Foulkes estimate = -612.63193234 Ry estimated scf accuracy < 0.00009495 Ry iteration # 42 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.89E-08, avg # of iterations = 1.0 total cpu time spent up to now is 622.4 secs total energy = -612.63193198 Ry Harris-Foulkes estimate = -612.63193285 Ry estimated scf accuracy < 0.00003696 Ry iteration # 43 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-08, avg # of iterations = 1.1 total cpu time spent up to now is 633.6 secs total energy = -612.63193209 Ry Harris-Foulkes estimate = -612.63193308 Ry estimated scf accuracy < 0.00002719 Ry iteration # 44 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 646.2 secs total energy = -612.63193063 Ry Harris-Foulkes estimate = -612.63193394 Ry estimated scf accuracy < 0.00009487 Ry iteration # 45 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 659.5 secs total energy = -612.63192923 Ry Harris-Foulkes estimate = -612.63193646 Ry estimated scf accuracy < 0.00028159 Ry iteration # 46 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-08, avg # of iterations = 2.0 total cpu time spent up to now is 672.6 secs total energy = -612.63193260 Ry Harris-Foulkes estimate = -612.63193282 Ry estimated scf accuracy < 0.00000314 Ry iteration # 47 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 685.7 secs total energy = -612.63193258 Ry Harris-Foulkes estimate = -612.63193288 Ry estimated scf accuracy < 0.00000924 Ry iteration # 48 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-09, avg # of iterations = 2.0 total cpu time spent up to now is 698.7 secs total energy = -612.63193270 Ry Harris-Foulkes estimate = -612.63193278 Ry estimated scf accuracy < 0.00000307 Ry iteration # 49 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-09, avg # of iterations = 2.0 total cpu time spent up to now is 710.9 secs total energy = -612.63193272 Ry Harris-Foulkes estimate = -612.63193274 Ry estimated scf accuracy < 0.00000042 Ry iteration # 50 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 724.6 secs total energy = -612.63193268 Ry Harris-Foulkes estimate = -612.63193279 Ry estimated scf accuracy < 0.00000456 Ry iteration # 51 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-10, avg # of iterations = 2.0 total cpu time spent up to now is 737.8 secs total energy = -612.63193272 Ry Harris-Foulkes estimate = -612.63193274 Ry estimated scf accuracy < 0.00000021 Ry iteration # 52 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 750.8 secs total energy = -612.63193270 Ry Harris-Foulkes estimate = -612.63193278 Ry estimated scf accuracy < 0.00000193 Ry iteration # 53 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 2.0 total cpu time spent up to now is 763.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11849 PWs) bands (ev): -9.6643 -9.6643 -9.1314 -9.1314 -6.9579 -6.9579 -6.7648 -6.7648 -6.7024 -6.7024 -6.6465 -6.6465 -6.5747 -6.5747 -6.5016 -6.5016 -6.3357 -6.3357 -6.3312 -6.3312 -6.2840 -6.2840 -6.2687 -6.2687 -5.7331 -5.7331 -5.6424 -5.6424 -4.5943 -4.5943 -4.5343 -4.5343 -4.4327 -4.4327 -4.4186 -4.4186 -4.3446 -4.3446 -4.3414 -4.3414 -4.1709 -4.1709 -4.1607 -4.1607 -4.1101 -4.1101 -4.0873 -4.0873 -4.0539 -4.0539 -4.0028 -4.0028 -1.2303 -1.2303 -0.9426 -0.9426 -0.5714 -0.5714 0.4340 0.4340 0.4572 0.4572 0.8037 0.8037 1.1844 1.1844 1.8954 1.8954 2.0225 2.0225 2.2421 2.2421 2.3029 2.3029 2.8763 2.8763 3.2022 3.2022 3.5755 3.5755 3.6633 3.6633 3.9331 3.9331 3.9339 3.9339 4.6602 4.6602 4.9113 4.9113 5.7055 5.7055 5.7461 5.7461 6.1982 6.1982 6.4666 6.4666 6.9834 6.9834 7.4052 7.4052 7.6459 7.6459 8.0254 8.0254 8.3432 8.3432 9.2080 9.2080 9.2945 9.2945 9.9421 9.9421 9.9507 9.9507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2871 ( 11866 PWs) bands (ev): -9.6564 -9.6564 -9.1396 -9.1396 -6.9341 -6.9341 -6.8057 -6.8057 -6.6959 -6.6959 -6.6483 -6.6483 -6.5731 -6.5731 -6.5251 -6.5251 -6.3434 -6.3434 -6.3347 -6.3347 -6.2756 -6.2756 -6.2656 -6.2656 -5.7076 -5.7076 -5.6272 -5.6272 -4.5931 -4.5931 -4.5327 -4.5327 -4.4326 -4.4326 -4.4191 -4.4191 -4.3479 -4.3479 -4.3362 -4.3362 -4.1790 -4.1790 -4.1565 -4.1565 -4.1064 -4.1064 -4.0899 -4.0899 -4.0548 -4.0548 -4.0030 -4.0030 -1.2916 -1.2916 -0.8040 -0.8040 -0.5068 -0.5068 0.1652 0.1652 0.4770 0.4770 0.9605 0.9605 1.4481 1.4481 1.5182 1.5182 1.8152 1.8152 2.0912 2.0912 2.4526 2.4526 2.7702 2.7702 3.3699 3.3699 3.6751 3.6751 3.7867 3.7867 4.0623 4.0623 4.2110 4.2110 4.4284 4.4284 4.9628 4.9628 5.4800 5.4800 5.8192 5.8192 6.0938 6.0938 6.5037 6.5037 6.7016 6.7016 7.3801 7.3801 7.5948 7.5948 7.9703 7.9703 8.6455 8.6455 8.9537 8.9537 9.4241 9.4241 9.8477 9.8477 9.9909 9.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3669 0.3669 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2727 0.1217 ( 11855 PWs) bands (ev): -9.6123 -9.6123 -9.1923 -9.1923 -6.9206 -6.9206 -6.7637 -6.7637 -6.6860 -6.6860 -6.6425 -6.6425 -6.5835 -6.5835 -6.5404 -6.5404 -6.3314 -6.3314 -6.3235 -6.3235 -6.2838 -6.2838 -6.2649 -6.2649 -5.7075 -5.7075 -5.6460 -5.6460 -4.5943 -4.5943 -4.5385 -4.5385 -4.4379 -4.4379 -4.4182 -4.4182 -4.3520 -4.3520 -4.3412 -4.3412 -4.1798 -4.1798 -4.1609 -4.1609 -4.1132 -4.1132 -4.0924 -4.0924 -4.0610 -4.0610 -4.0285 -4.0285 -1.6621 -1.6621 -0.8333 -0.8333 -0.5097 -0.5097 0.3152 0.3152 0.5373 0.5373 0.9169 0.9169 1.4986 1.4986 1.6710 1.6710 1.8665 1.8665 2.2529 2.2529 2.8391 2.8391 3.0128 3.0128 3.3866 3.3866 3.6595 3.6595 3.8187 3.8187 3.9865 3.9865 4.3061 4.3061 4.5717 4.5717 5.0612 5.0612 5.5876 5.5876 5.7966 5.7966 6.0742 6.0742 6.1727 6.1727 6.4964 6.4964 7.0232 7.0232 7.2423 7.2423 7.8778 7.8778 8.4645 8.4645 8.6675 8.6675 9.2044 9.2044 9.5005 9.5005 9.7751 9.7751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7086 0.7086 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2727 0.4087 ( 11840 PWs) bands (ev): -9.6039 -9.6039 -9.2014 -9.2014 -6.8989 -6.8989 -6.7864 -6.7864 -6.6942 -6.6942 -6.6456 -6.6456 -6.5892 -6.5892 -6.5424 -6.5424 -6.3336 -6.3336 -6.3280 -6.3280 -6.2781 -6.2781 -6.2631 -6.2631 -5.6984 -5.6984 -5.6346 -5.6346 -4.5931 -4.5931 -4.5370 -4.5370 -4.4365 -4.4365 -4.4209 -4.4209 -4.3534 -4.3534 -4.3396 -4.3396 -4.1827 -4.1827 -4.1601 -4.1601 -4.1100 -4.1100 -4.0944 -4.0944 -4.0618 -4.0618 -4.0290 -4.0290 -1.6130 -1.6130 -0.8424 -0.8424 -0.5261 -0.5261 0.3151 0.3151 0.5202 0.5202 1.2215 1.2215 1.3299 1.3299 1.5668 1.5668 1.6819 1.6819 2.1470 2.1470 2.7752 2.7752 2.9585 2.9585 3.5422 3.5422 3.8259 3.8259 4.0383 4.0383 4.1758 4.1758 4.2583 4.2583 4.5156 4.5156 4.9784 4.9784 5.4429 5.4429 5.8167 5.8167 6.0592 6.0592 6.1642 6.1642 6.3700 6.3700 6.9069 6.9069 7.3339 7.3339 7.9788 7.9788 8.3436 8.3436 8.6517 8.6517 9.1177 9.1177 9.4908 9.4908 9.8159 9.8159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8805 0.8805 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2727-0.1654 ( 11849 PWs) bands (ev): -9.6076 -9.6076 -9.1991 -9.1991 -6.9188 -6.9188 -6.7493 -6.7493 -6.6942 -6.6942 -6.6446 -6.6446 -6.5925 -6.5925 -6.5195 -6.5195 -6.3318 -6.3318 -6.3255 -6.3255 -6.2818 -6.2818 -6.2614 -6.2614 -5.7305 -5.7305 -5.6556 -5.6556 -4.5949 -4.5949 -4.5392 -4.5392 -4.4378 -4.4378 -4.4202 -4.4202 -4.3518 -4.3518 -4.3420 -4.3420 -4.1750 -4.1750 -4.1612 -4.1612 -4.1161 -4.1161 -4.0910 -4.0910 -4.0613 -4.0613 -4.0279 -4.0279 -1.4500 -1.4500 -1.1117 -1.1117 -0.5118 -0.5118 0.5549 0.5549 0.5983 0.5983 0.8752 0.8752 1.3009 1.3009 1.6401 1.6401 1.9953 1.9953 2.1841 2.1841 2.6219 2.6219 2.9735 2.9735 3.4624 3.4624 3.6864 3.6864 3.8958 3.8958 4.1257 4.1257 4.2026 4.2026 4.7782 4.7782 4.9901 4.9901 5.4529 5.4529 5.6115 5.6115 5.9807 5.9807 6.3805 6.3805 6.5307 6.5307 6.9441 6.9441 7.4855 7.4855 7.9078 7.9078 8.4779 8.4779 8.7436 8.7436 9.2795 9.2795 9.4606 9.4606 9.6487 9.6487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5453-0.2433 ( 11876 PWs) bands (ev): -9.5388 -9.5388 -9.2748 -9.2748 -6.8774 -6.8774 -6.7395 -6.7395 -6.6968 -6.6968 -6.6320 -6.6320 -6.5912 -6.5912 -6.5885 -6.5885 -6.3272 -6.3272 -6.3151 -6.3151 -6.2744 -6.2744 -6.2695 -6.2695 -5.6763 -5.6763 -5.6566 -5.6566 -4.5931 -4.5931 -4.5426 -4.5426 -4.4408 -4.4408 -4.4217 -4.4217 -4.3546 -4.3546 -4.3472 -4.3472 -4.1826 -4.1826 -4.1719 -4.1719 -4.1142 -4.1142 -4.0998 -4.0998 -4.0595 -4.0595 -4.0586 -4.0586 -1.9051 -1.9051 -0.9074 -0.9074 -0.4520 -0.4520 0.3134 0.3134 0.5118 0.5118 1.3765 1.3765 1.4980 1.4980 1.6204 1.6204 1.6492 1.6492 2.1984 2.1984 2.9774 2.9774 3.2486 3.2486 3.6248 3.6248 3.6388 3.6388 4.3302 4.3302 4.3580 4.3580 4.6290 4.6290 4.6436 4.6436 5.2983 5.2983 5.3172 5.3172 5.6375 5.6375 5.6745 5.6745 6.0651 6.0651 6.2481 6.2481 6.7200 6.7200 6.8339 6.8339 7.7421 7.7421 7.8925 7.8925 8.4594 8.4594 8.7663 8.7663 9.1163 9.1163 9.5016 9.5016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8267 0.8267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5453 0.0437 ( 11851 PWs) bands (ev): -9.5327 -9.5327 -9.2832 -9.2832 -6.8824 -6.8824 -6.7379 -6.7379 -6.6735 -6.6735 -6.6386 -6.6386 -6.5955 -6.5955 -6.5690 -6.5690 -6.3233 -6.3233 -6.3165 -6.3165 -6.2725 -6.2725 -6.2678 -6.2678 -5.7037 -5.7037 -5.6805 -5.6805 -4.5952 -4.5952 -4.5447 -4.5447 -4.4411 -4.4411 -4.4226 -4.4226 -4.3533 -4.3533 -4.3475 -4.3475 -4.1782 -4.1782 -4.1686 -4.1686 -4.1211 -4.1211 -4.0975 -4.0975 -4.0603 -4.0603 -4.0563 -4.0563 -1.7226 -1.7226 -1.1635 -1.1635 -0.5087 -0.5087 0.5738 0.5738 0.7553 0.7553 1.0520 1.0520 1.4081 1.4081 1.5493 1.5493 1.8940 1.8940 2.2291 2.2291 2.6994 2.6994 3.0391 3.0391 3.7160 3.7160 3.8524 3.8524 4.0564 4.0564 4.5374 4.5374 4.6674 4.6674 4.9081 4.9081 5.2016 5.2016 5.3672 5.3672 5.4275 5.4275 5.6563 5.6563 6.0141 6.0141 6.3527 6.3527 6.4543 6.4543 7.2209 7.2209 7.6666 7.6666 8.1314 8.1314 8.4309 8.4309 8.6707 8.6707 9.0371 9.0371 9.8247 9.8247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1097 0.0514 ( 11835 PWs) bands (ev): -9.6507 -9.6507 -9.1396 -9.1396 -6.9243 -6.9243 -6.7746 -6.7746 -6.7013 -6.7013 -6.6477 -6.6477 -6.5757 -6.5757 -6.5073 -6.5073 -6.3415 -6.3415 -6.3328 -6.3328 -6.2896 -6.2896 -6.2705 -6.2705 -5.7415 -5.7415 -5.6786 -5.6786 -4.5942 -4.5942 -4.5332 -4.5332 -4.4369 -4.4369 -4.4173 -4.4173 -4.3471 -4.3471 -4.3388 -4.3388 -4.1711 -4.1711 -4.1592 -4.1592 -4.1080 -4.1080 -4.0905 -4.0905 -4.0448 -4.0448 -4.0063 -4.0063 -1.3805 -1.3805 -0.7780 -0.7780 -0.4993 -0.4993 0.1165 0.1165 0.7299 0.7299 0.8990 0.8990 1.2672 1.2672 1.5955 1.5955 1.7720 1.7720 2.4834 2.4834 2.5945 2.5945 3.0143 3.0143 3.2618 3.2618 3.6303 3.6303 3.7023 3.7023 3.8792 3.8792 4.2066 4.2066 4.4727 4.4727 4.9575 4.9575 5.2841 5.2841 5.6385 5.6385 6.1504 6.1504 6.4026 6.4026 6.7449 6.7449 7.2066 7.2066 7.7443 7.7443 8.0852 8.0852 8.5674 8.5674 9.0004 9.0004 9.3556 9.3556 9.5390 9.5390 10.0683 10.0683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0089 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1097 0.3384 ( 11853 PWs) bands (ev): -9.6436 -9.6436 -9.1467 -9.1467 -6.9084 -6.9084 -6.7993 -6.7993 -6.6954 -6.6954 -6.6478 -6.6478 -6.5622 -6.5622 -6.5495 -6.5495 -6.3481 -6.3481 -6.3331 -6.3331 -6.2851 -6.2851 -6.2662 -6.2662 -5.7314 -5.7314 -5.6562 -5.6562 -4.5936 -4.5936 -4.5319 -4.5319 -4.4365 -4.4365 -4.4170 -4.4170 -4.3512 -4.3512 -4.3339 -4.3339 -4.1750 -4.1750 -4.1568 -4.1568 -4.1041 -4.1041 -4.0955 -4.0955 -4.0458 -4.0458 -4.0060 -4.0060 -1.3631 -1.3631 -0.7236 -0.7236 -0.4536 -0.4536 0.1510 0.1510 0.4448 0.4448 0.8983 0.8983 1.4257 1.4257 1.5864 1.5864 1.7217 1.7217 2.4551 2.4551 2.5704 2.5704 2.8932 2.8932 3.3727 3.3727 3.5615 3.5615 3.8202 3.8202 4.0682 4.0682 4.1637 4.1637 4.2632 4.2632 5.1121 5.1121 5.2331 5.2331 5.8465 5.8465 5.9880 5.9880 6.3894 6.3894 6.6900 6.6900 7.2688 7.2688 7.7046 7.7046 7.8524 7.8524 8.7022 8.7022 8.9960 8.9960 9.3060 9.3060 9.5660 9.5660 10.0563 10.0563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1097-0.2357 ( 11842 PWs) bands (ev): -9.6441 -9.6441 -9.1472 -9.1472 -6.8968 -6.8968 -6.8075 -6.8075 -6.6974 -6.6974 -6.6478 -6.6478 -6.5768 -6.5768 -6.5193 -6.5193 -6.3458 -6.3458 -6.3364 -6.3364 -6.2848 -6.2848 -6.2668 -6.2668 -5.7449 -5.7449 -5.6636 -5.6636 -4.5930 -4.5930 -4.5324 -4.5324 -4.4359 -4.4359 -4.4189 -4.4189 -4.3497 -4.3497 -4.3382 -4.3382 -4.1775 -4.1775 -4.1537 -4.1537 -4.1047 -4.1047 -4.0908 -4.0908 -4.0456 -4.0456 -4.0070 -4.0070 -1.2869 -1.2869 -0.7385 -0.7385 -0.6289 -0.6289 0.1209 0.1209 0.7409 0.7409 1.0932 1.0932 1.1627 1.1627 1.6011 1.6011 1.6771 1.6771 2.3884 2.3884 2.6320 2.6320 2.7847 2.7847 3.2533 3.2533 3.5738 3.5738 3.8949 3.8949 4.0497 4.0497 4.0707 4.0707 4.4178 4.4178 5.0503 5.0503 5.3211 5.3211 5.8448 5.8448 6.0516 6.0516 6.5018 6.5018 6.7476 6.7476 7.2118 7.2118 7.4775 7.4775 8.1777 8.1777 8.6796 8.6796 8.8918 8.8918 9.1510 9.1510 9.7478 9.7478 9.9263 9.9263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9277 0.9277 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3824 0.1730 ( 11858 PWs) bands (ev): -9.5958 -9.5958 -9.2033 -9.2033 -6.8865 -6.8865 -6.7644 -6.7644 -6.6848 -6.6848 -6.6460 -6.6460 -6.5869 -6.5869 -6.5523 -6.5523 -6.3344 -6.3344 -6.3256 -6.3256 -6.2853 -6.2853 -6.2720 -6.2720 -5.7196 -5.7196 -5.6804 -5.6804 -4.5942 -4.5942 -4.5371 -4.5371 -4.4413 -4.4413 -4.4176 -4.4176 -4.3529 -4.3529 -4.3409 -4.3409 -4.1757 -4.1757 -4.1617 -4.1617 -4.1093 -4.1093 -4.0976 -4.0976 -4.0520 -4.0520 -4.0312 -4.0312 -1.7214 -1.7214 -0.8115 -0.8115 -0.4047 -0.4047 0.2066 0.2066 0.6063 0.6063 1.0752 1.0752 1.3632 1.3632 1.5333 1.5333 1.8352 1.8352 2.4208 2.4208 2.9143 2.9143 3.3018 3.3018 3.5074 3.5074 3.7364 3.7364 3.8701 3.8701 3.9922 3.9922 4.2952 4.2952 4.5171 4.5171 5.0225 5.0225 5.1777 5.1777 5.5110 5.5110 5.9099 5.9099 6.2023 6.2023 6.4110 6.4110 7.1301 7.1301 7.4527 7.4527 7.9246 7.9246 8.3947 8.3947 8.6059 8.6059 9.1214 9.1214 9.4765 9.4765 9.7805 9.7805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3824 0.4601 ( 11873 PWs) bands (ev): -9.5888 -9.5888 -9.2116 -9.2116 -6.8653 -6.8653 -6.7754 -6.7754 -6.6961 -6.6961 -6.6448 -6.6448 -6.5927 -6.5927 -6.5472 -6.5472 -6.3331 -6.3331 -6.3277 -6.3277 -6.2838 -6.2838 -6.2708 -6.2708 -5.7385 -5.7385 -5.6713 -5.6713 -4.5933 -4.5933 -4.5371 -4.5371 -4.4395 -4.4395 -4.4197 -4.4197 -4.3548 -4.3548 -4.3408 -4.3408 -4.1809 -4.1809 -4.1577 -4.1577 -4.1097 -4.1097 -4.0959 -4.0959 -4.0519 -4.0519 -4.0313 -4.0313 -1.5989 -1.5989 -0.8672 -0.8672 -0.5325 -0.5325 0.3498 0.3498 0.6795 0.6795 1.0896 1.0896 1.2309 1.2309 1.5735 1.5735 1.7793 1.7793 2.3292 2.3292 2.7869 2.7869 3.1401 3.1401 3.5833 3.5833 3.7767 3.7767 3.9393 3.9393 4.0431 4.0431 4.3591 4.3591 4.4916 4.4916 4.9994 4.9994 5.1752 5.1752 5.8618 5.8618 6.0277 6.0277 6.1767 6.1767 6.5369 6.5369 6.8819 6.8819 7.1772 7.1772 8.0864 8.0864 8.3361 8.3361 8.6264 8.6264 8.9328 8.9328 9.4281 9.4281 9.6122 9.6122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9867 0.9867 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3824-0.1140 ( 11840 PWs) bands (ev): -9.5914 -9.5914 -9.2099 -9.2099 -6.8807 -6.8807 -6.7588 -6.7588 -6.6925 -6.6925 -6.6461 -6.6461 -6.5946 -6.5946 -6.5229 -6.5229 -6.3351 -6.3351 -6.3240 -6.3240 -6.2866 -6.2866 -6.2692 -6.2692 -5.7394 -5.7394 -5.7021 -5.7021 -4.5951 -4.5951 -4.5390 -4.5390 -4.4409 -4.4409 -4.4195 -4.4195 -4.3517 -4.3517 -4.3421 -4.3421 -4.1758 -4.1758 -4.1592 -4.1592 -4.1136 -4.1136 -4.0938 -4.0938 -4.0506 -4.0506 -4.0313 -4.0313 -1.5122 -1.5122 -1.1055 -1.1055 -0.4047 -0.4047 0.3147 0.3147 0.7364 0.7364 1.1776 1.1776 1.2335 1.2335 1.5783 1.5783 1.9306 1.9306 2.3812 2.3812 2.5295 2.5295 3.0558 3.0558 3.5637 3.5637 3.7318 3.7318 3.9124 3.9124 4.1063 4.1063 4.4023 4.4023 4.4966 4.4966 5.0301 5.0301 5.3056 5.3056 5.5445 5.5445 5.9312 5.9312 6.2164 6.2164 6.4372 6.4372 6.8978 6.8978 7.5564 7.5564 7.9959 7.9959 8.5402 8.5402 8.7193 8.7193 9.1274 9.1274 9.4372 9.4372 9.5691 9.5691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4356-0.1920 ( 11867 PWs) bands (ev): -9.5437 -9.5437 -9.2626 -9.2626 -6.8551 -6.8551 -6.7489 -6.7489 -6.6915 -6.6915 -6.6413 -6.6413 -6.5959 -6.5959 -6.5882 -6.5882 -6.3277 -6.3277 -6.3145 -6.3145 -6.2743 -6.2743 -6.2625 -6.2625 -5.7071 -5.7071 -5.6900 -5.6900 -4.5936 -4.5936 -4.5424 -4.5424 -4.4414 -4.4414 -4.4212 -4.4212 -4.3550 -4.3550 -4.3476 -4.3476 -4.1855 -4.1855 -4.1708 -4.1708 -4.1122 -4.1122 -4.1011 -4.1011 -4.0587 -4.0587 -4.0513 -4.0513 -1.7377 -1.7377 -0.8413 -0.8413 -0.3823 -0.3823 0.0528 0.0528 0.5309 0.5309 1.0105 1.0105 1.5173 1.5173 1.6109 1.6109 1.8420 1.8420 2.1106 2.1106 2.9634 2.9634 3.2076 3.2076 3.6016 3.6016 4.0262 4.0262 4.2768 4.2768 4.4317 4.4317 4.5308 4.5308 4.8394 4.8394 5.0299 5.0299 5.2039 5.2039 5.3785 5.3785 5.9498 5.9498 6.1217 6.1217 6.3561 6.3561 6.8398 6.8398 7.1738 7.1738 7.8732 7.8732 8.1135 8.1135 8.3396 8.3396 8.7692 8.7692 9.1970 9.1970 9.3924 9.3924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0690 0.0690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4356 0.0951 ( 11854 PWs) bands (ev): -9.5385 -9.5385 -9.2697 -9.2697 -6.8606 -6.8606 -6.7477 -6.7477 -6.6743 -6.6743 -6.6394 -6.6394 -6.5978 -6.5978 -6.5748 -6.5748 -6.3224 -6.3224 -6.3160 -6.3160 -6.2730 -6.2730 -6.2612 -6.2612 -5.7314 -5.7314 -5.7143 -5.7143 -4.5952 -4.5952 -4.5447 -4.5447 -4.4422 -4.4422 -4.4221 -4.4221 -4.3530 -4.3530 -4.3477 -4.3477 -4.1820 -4.1820 -4.1701 -4.1701 -4.1197 -4.1197 -4.0983 -4.0983 -4.0582 -4.0582 -4.0491 -4.0491 -1.5230 -1.5230 -1.1064 -1.1064 -0.4311 -0.4311 0.1694 0.1694 0.7419 0.7419 0.8585 0.8585 1.4113 1.4113 1.6518 1.6518 1.9854 1.9854 2.2119 2.2119 2.7899 2.7899 2.9114 2.9114 3.7715 3.7715 3.8838 3.8838 4.1130 4.1130 4.3383 4.3383 4.5721 4.5721 5.0331 5.0331 5.1917 5.1917 5.3072 5.3072 5.5672 5.5672 5.8760 5.8760 6.0153 6.0153 6.2523 6.2523 6.8112 6.8112 7.3074 7.3074 7.8557 7.8557 8.2159 8.2159 8.4628 8.4628 8.6730 8.6730 9.2653 9.2653 9.5770 9.5770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4356-0.4790 ( 11861 PWs) bands (ev): -9.5374 -9.5374 -9.2702 -9.2702 -6.8656 -6.8656 -6.7423 -6.7423 -6.6788 -6.6788 -6.6440 -6.6440 -6.5974 -6.5974 -6.5804 -6.5804 -6.3253 -6.3253 -6.3163 -6.3163 -6.2707 -6.2707 -6.2623 -6.2623 -5.7308 -5.7308 -5.6917 -5.6917 -4.5948 -4.5948 -4.5437 -4.5437 -4.4420 -4.4420 -4.4233 -4.4233 -4.3543 -4.3543 -4.3456 -4.3456 -4.1807 -4.1807 -4.1707 -4.1707 -4.1178 -4.1178 -4.1005 -4.1005 -4.0590 -4.0590 -4.0496 -4.0496 -1.6022 -1.6022 -1.0512 -1.0512 -0.3847 -0.3847 0.0593 0.0593 0.7201 0.7201 1.1208 1.1208 1.4837 1.4837 1.6364 1.6364 1.7367 1.7367 2.1958 2.1958 2.6677 2.6677 3.0748 3.0748 3.7969 3.7969 3.9251 3.9251 4.0404 4.0404 4.4031 4.4031 4.5954 4.5954 4.9017 4.9017 5.1984 5.1984 5.3611 5.3611 5.6377 5.6377 5.7884 5.7884 5.9761 5.9761 6.3301 6.3301 6.7144 6.7144 7.2566 7.2566 7.6598 7.6598 8.1737 8.1737 8.5564 8.5564 8.9859 8.9859 9.2511 9.2511 9.7793 9.7793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1629-0.0703 ( 11866 PWs) bands (ev): -9.6142 -9.6142 -9.1831 -9.1831 -6.8972 -6.8972 -6.7763 -6.7763 -6.6872 -6.6872 -6.6481 -6.6481 -6.5842 -6.5842 -6.5387 -6.5387 -6.3321 -6.3321 -6.3209 -6.3209 -6.2800 -6.2800 -6.2633 -6.2633 -5.7347 -5.7347 -5.6827 -5.6827 -4.5939 -4.5939 -4.5380 -4.5380 -4.4384 -4.4384 -4.4196 -4.4196 -4.3517 -4.3517 -4.3429 -4.3429 -4.1804 -4.1804 -4.1641 -4.1641 -4.1114 -4.1114 -4.0924 -4.0924 -4.0564 -4.0564 -4.0258 -4.0258 -1.4009 -1.4009 -0.8153 -0.8153 -0.4371 -0.4371 -0.0597 -0.0597 0.6681 0.6681 0.7762 0.7762 1.2093 1.2093 1.6608 1.6608 2.0023 2.0023 2.2902 2.2902 2.7275 2.7275 3.0298 3.0298 3.4083 3.4083 3.8371 3.8371 3.9137 3.9137 4.0406 4.0406 4.3885 4.3885 4.7128 4.7128 4.9200 4.9200 5.2648 5.2648 5.8178 5.8178 6.0765 6.0765 6.2100 6.2100 6.6271 6.6271 7.2595 7.2595 7.5606 7.5606 8.1997 8.1997 8.3642 8.3642 8.6650 8.6650 9.1178 9.1178 9.4698 9.4698 9.7584 9.7584 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6734 0.6734 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1629 0.2167 ( 11864 PWs) bands (ev): -9.6093 -9.6093 -9.1889 -9.1889 -6.9063 -6.9063 -6.7558 -6.7558 -6.6970 -6.6970 -6.6466 -6.6466 -6.5868 -6.5868 -6.5405 -6.5405 -6.3324 -6.3324 -6.3226 -6.3226 -6.2795 -6.2795 -6.2593 -6.2593 -5.7489 -5.7489 -5.6744 -5.6744 -4.5945 -4.5945 -4.5384 -4.5384 -4.4382 -4.4382 -4.4210 -4.4210 -4.3518 -4.3518 -4.3400 -4.3400 -4.1760 -4.1760 -4.1666 -4.1666 -4.1146 -4.1146 -4.0937 -4.0937 -4.0563 -4.0563 -4.0250 -4.0250 -1.2462 -1.2462 -0.9395 -0.9395 -0.5256 -0.5256 -0.0324 -0.0324 0.7166 0.7166 1.0207 1.0207 1.0883 1.0883 1.6002 1.6002 1.8966 1.8966 2.2999 2.2999 2.7009 2.7009 2.8580 2.8580 3.6203 3.6203 3.7332 3.7332 3.9429 3.9429 4.1060 4.1060 4.2250 4.2250 4.8049 4.8049 5.1810 5.1810 5.2824 5.2824 5.5306 5.5306 6.0814 6.0814 6.2184 6.2184 6.7210 6.7210 7.2356 7.2356 7.5951 7.5951 7.8189 7.8189 8.6552 8.6552 8.7366 8.7366 9.2819 9.2819 9.5144 9.5144 9.7454 9.7454 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5895 0.5895 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1629-0.3574 ( 11853 PWs) bands (ev): -9.6064 -9.6064 -9.1911 -9.1911 -6.8825 -6.8825 -6.7932 -6.7932 -6.6928 -6.6928 -6.6485 -6.6485 -6.5828 -6.5828 -6.5573 -6.5573 -6.3343 -6.3343 -6.3270 -6.3270 -6.2747 -6.2747 -6.2607 -6.2607 -5.7248 -5.7248 -5.6626 -5.6626 -4.5935 -4.5935 -4.5371 -4.5371 -4.4375 -4.4375 -4.4207 -4.4207 -4.3537 -4.3537 -4.3396 -4.3396 -4.1838 -4.1838 -4.1611 -4.1611 -4.1073 -4.1073 -4.0967 -4.0967 -4.0577 -4.0577 -4.0266 -4.0266 -1.3918 -1.3918 -0.7935 -0.7935 -0.3689 -0.3689 -0.1371 -0.1371 0.5226 0.5226 1.0605 1.0605 1.2042 1.2042 1.5565 1.5565 1.8121 1.8121 2.2689 2.2689 2.8458 2.8458 2.9709 2.9709 3.5648 3.5648 3.7561 3.7561 3.8727 3.8727 4.0871 4.0871 4.3269 4.3269 4.6777 4.6777 5.1071 5.1071 5.2620 5.2620 5.7537 5.7537 6.0206 6.0206 6.2534 6.2534 6.3974 6.3974 7.3906 7.3906 7.5911 7.5911 8.0135 8.0135 8.5669 8.5669 8.8010 8.8010 9.2219 9.2219 9.4685 9.4685 9.7074 9.7074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2195-0.1027 ( 11868 PWs) bands (ev): -9.6367 -9.6367 -9.1481 -9.1481 -6.8720 -6.8720 -6.8013 -6.8013 -6.7009 -6.7009 -6.6491 -6.6491 -6.5776 -6.5776 -6.5143 -6.5143 -6.3442 -6.3442 -6.3389 -6.3389 -6.2906 -6.2906 -6.2771 -6.2771 -5.7475 -5.7475 -5.7147 -5.7147 -4.5942 -4.5942 -4.5321 -4.5321 -4.4406 -4.4406 -4.4164 -4.4164 -4.3479 -4.3479 -4.3375 -4.3375 -4.1704 -4.1704 -4.1590 -4.1590 -4.1011 -4.1011 -4.0980 -4.0980 -4.0329 -4.0329 -4.0128 -4.0128 -1.4730 -1.4730 -0.6171 -0.6171 -0.4550 -0.4550 -0.1153 -0.1153 0.7307 0.7307 1.2565 1.2565 1.3863 1.3863 1.4891 1.4891 1.5267 1.5267 2.5756 2.5756 2.8033 2.8033 3.1948 3.1948 3.3456 3.3456 3.4633 3.4633 3.5507 3.5507 3.8181 3.8181 4.4015 4.4015 4.5199 4.5199 5.0807 5.0807 5.0891 5.0891 5.6113 5.6113 5.9401 5.9401 6.1733 6.1733 6.8212 6.8212 7.2227 7.2227 7.7672 7.7672 7.8946 7.8946 8.3334 8.3334 8.9185 8.9185 9.0474 9.0474 9.7700 9.7700 9.9659 9.9659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.2195 0.1843 ( 11863 PWs) bands (ev): -9.6309 -9.6309 -9.1546 -9.1546 -6.8607 -6.8607 -6.8087 -6.8087 -6.6962 -6.6962 -6.6488 -6.6488 -6.5733 -6.5733 -6.5363 -6.5363 -6.3498 -6.3498 -6.3357 -6.3357 -6.2870 -6.2870 -6.2767 -6.2767 -5.7732 -5.7732 -5.6876 -5.6876 -4.5934 -4.5934 -4.5318 -4.5318 -4.4393 -4.4393 -4.4173 -4.4173 -4.3525 -4.3525 -4.3362 -4.3362 -4.1744 -4.1744 -4.1536 -4.1536 -4.1024 -4.1024 -4.0952 -4.0952 -4.0354 -4.0354 -4.0116 -4.0116 -1.3479 -1.3479 -0.7315 -0.7315 -0.5396 -0.5396 0.1074 0.1074 0.7928 0.7928 0.9071 0.9071 1.3157 1.3157 1.5253 1.5253 1.8161 1.8161 2.4890 2.4890 2.6444 2.6444 2.8902 2.8902 3.4262 3.4262 3.6169 3.6169 3.7784 3.7784 4.0500 4.0500 4.1332 4.1332 4.2876 4.2876 5.0016 5.0016 5.0718 5.0718 5.7901 5.7901 6.0494 6.0494 6.4596 6.4596 6.7277 6.7277 7.2964 7.2964 7.4826 7.4826 8.3039 8.3039 8.4977 8.4977 8.7282 8.7282 9.0343 9.0343 9.6649 9.6649 10.0285 10.0285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9378 0.9378 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0532 0.0190 ( 11867 PWs) bands (ev): -9.5981 -9.5981 -9.1938 -9.1938 -6.8485 -6.8485 -6.7905 -6.7905 -6.6911 -6.6911 -6.6480 -6.6480 -6.5880 -6.5880 -6.5496 -6.5496 -6.3345 -6.3345 -6.3238 -6.3238 -6.2835 -6.2835 -6.2685 -6.2685 -5.7488 -5.7488 -5.7142 -5.7142 -4.5937 -4.5937 -4.5366 -4.5366 -4.4417 -4.4417 -4.4189 -4.4189 -4.3527 -4.3527 -4.3424 -4.3424 -4.1773 -4.1773 -4.1637 -4.1637 -4.1067 -4.1067 -4.0984 -4.0984 -4.0472 -4.0472 -4.0292 -4.0292 -1.4914 -1.4914 -0.7519 -0.7519 -0.3468 -0.3468 -0.1607 -0.1607 0.6876 0.6876 1.0127 1.0127 1.2074 1.2074 1.5745 1.5745 1.8494 1.8494 2.3293 2.3293 2.8567 2.8567 3.2378 3.2378 3.4570 3.4570 3.7389 3.7389 3.8615 3.8615 4.1732 4.1732 4.4918 4.4918 4.6496 4.6496 4.9727 4.9727 5.1416 5.1416 5.6944 5.6944 5.9442 5.9442 6.1881 6.1881 6.5713 6.5713 7.0913 7.0913 7.6167 7.6167 8.0716 8.0716 8.2984 8.2984 8.6390 8.6390 9.0144 9.0144 9.5051 9.5051 9.6839 9.6839 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0532 0.3060 ( 11849 PWs) bands (ev): -9.5916 -9.5916 -9.2010 -9.2010 -6.8433 -6.8433 -6.7861 -6.7861 -6.6944 -6.6944 -6.6483 -6.6483 -6.5877 -6.5877 -6.5612 -6.5612 -6.3338 -6.3338 -6.3274 -6.3274 -6.2835 -6.2835 -6.2646 -6.2646 -5.7682 -5.7682 -5.6961 -5.6961 -4.5938 -4.5938 -4.5372 -4.5372 -4.4406 -4.4406 -4.4193 -4.4193 -4.3550 -4.3550 -4.3409 -4.3409 -4.1809 -4.1809 -4.1602 -4.1602 -4.1058 -4.1058 -4.0981 -4.0981 -4.0481 -4.0481 -4.0296 -4.0296 -1.3807 -1.3807 -0.8530 -0.8530 -0.3690 -0.3690 -0.0180 -0.0180 0.6647 0.6647 0.8934 0.8934 1.0885 1.0885 1.6144 1.6144 1.9100 1.9100 2.3635 2.3635 2.9331 2.9331 3.1287 3.1287 3.5765 3.5765 3.7137 3.7137 3.9291 3.9291 4.1037 4.1037 4.3489 4.3489 4.4578 4.4578 4.9114 4.9114 5.1681 5.1681 5.8045 5.8045 6.1524 6.1524 6.1714 6.1714 6.5051 6.5051 7.0890 7.0890 7.6617 7.6617 8.1858 8.1858 8.4624 8.4624 8.8566 8.8566 9.0678 9.0678 9.2932 9.2932 9.6897 9.6897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0077 0.0077 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0532-0.2681 ( 11867 PWs) bands (ev): -9.5935 -9.5935 -9.1993 -9.1993 -6.8555 -6.8555 -6.7773 -6.7773 -6.6965 -6.6965 -6.6481 -6.6481 -6.5902 -6.5902 -6.5436 -6.5436 -6.3357 -6.3357 -6.3211 -6.3211 -6.2857 -6.2857 -6.2656 -6.2656 -5.7611 -5.7611 -5.7152 -5.7152 -4.5947 -4.5947 -4.5382 -4.5382 -4.4419 -4.4419 -4.4198 -4.4198 -4.3523 -4.3523 -4.3398 -4.3398 -4.1765 -4.1765 -4.1645 -4.1645 -4.1095 -4.1095 -4.0989 -4.0989 -4.0455 -4.0455 -4.0290 -4.0290 -1.3441 -1.3441 -0.9439 -0.9439 -0.3472 -0.3472 -0.0939 -0.0939 0.7111 0.7111 1.0202 1.0202 1.3201 1.3201 1.4941 1.4941 1.8138 1.8138 2.4607 2.4607 2.6981 2.6981 2.9758 2.9758 3.5648 3.5648 3.7981 3.7981 3.9689 3.9689 4.1400 4.1400 4.3771 4.3771 4.6832 4.6832 4.9461 4.9461 5.1870 5.1870 5.5609 5.5609 5.8417 5.8417 6.3019 6.3019 6.4989 6.4989 7.3238 7.3238 7.6067 7.6067 8.1352 8.1352 8.4304 8.4304 8.7795 8.7795 9.0547 9.0547 9.4864 9.4864 9.7050 9.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7648-0.3460 ( 11816 PWs) bands (ev): -9.5479 -9.5479 -9.2511 -9.2511 -6.8239 -6.8239 -6.7660 -6.7660 -6.6891 -6.6891 -6.6465 -6.6465 -6.5973 -6.5973 -6.5936 -6.5936 -6.3275 -6.3275 -6.3144 -6.3144 -6.2717 -6.2717 -6.2558 -6.2558 -5.7423 -5.7423 -5.7201 -5.7201 -4.5941 -4.5941 -4.5422 -4.5422 -4.4420 -4.4420 -4.4208 -4.4208 -4.3548 -4.3548 -4.3487 -4.3487 -4.1832 -4.1832 -4.1765 -4.1765 -4.1060 -4.1060 -4.1059 -4.1059 -4.0526 -4.0526 -4.0490 -4.0490 -1.5044 -1.5044 -0.7596 -0.7596 -0.3843 -0.3843 -0.2413 -0.2413 0.5367 0.5367 0.7968 0.7968 1.5700 1.5700 1.7148 1.7148 1.8967 1.8967 2.0211 2.0211 2.9099 2.9099 3.1590 3.1590 3.5988 3.5988 3.9608 3.9608 4.4466 4.4466 4.5682 4.5682 4.6610 4.6610 4.7978 4.7978 4.8498 4.8498 5.0454 5.0454 5.4868 5.4868 5.8973 5.8973 6.2443 6.2443 6.3145 6.3145 7.2031 7.2031 7.6145 7.6145 7.7193 7.7193 8.2692 8.2692 8.4690 8.4690 8.7665 8.7665 9.2936 9.2936 9.6673 9.6673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.7648-0.0590 ( 11853 PWs) bands (ev): -9.5424 -9.5424 -9.2575 -9.2575 -6.8319 -6.8319 -6.7649 -6.7649 -6.6785 -6.6785 -6.6477 -6.6477 -6.5985 -6.5985 -6.5862 -6.5862 -6.3235 -6.3235 -6.3161 -6.3161 -6.2699 -6.2699 -6.2561 -6.2561 -5.7596 -5.7596 -5.7228 -5.7228 -4.5948 -4.5948 -4.5437 -4.5437 -4.4432 -4.4432 -4.4230 -4.4230 -4.3541 -4.3541 -4.3457 -4.3457 -4.1823 -4.1823 -4.1754 -4.1754 -4.1132 -4.1132 -4.1041 -4.1041 -4.0525 -4.0525 -4.0467 -4.0467 -1.3393 -1.3393 -0.9767 -0.9767 -0.4320 -0.4320 -0.1749 -0.1749 0.6301 0.6301 0.9811 0.9811 1.3964 1.3964 1.6320 1.6320 1.8651 1.8651 2.2933 2.2933 2.7730 2.7730 2.9275 2.9275 3.6698 3.6698 3.9106 3.9106 4.0916 4.0916 4.4840 4.4840 4.6924 4.6924 4.8513 4.8513 4.9548 4.9548 5.4167 5.4167 5.6440 5.6440 5.8718 5.8718 6.0490 6.0490 6.4249 6.4249 7.1186 7.1186 7.4857 7.4857 7.8167 7.8167 8.3120 8.3120 8.6367 8.6367 8.9943 8.9943 9.1881 9.1881 9.6091 9.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9395 0.9395 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0863 ev ! total energy = -612.63193273 Ry Harris-Foulkes estimate = -612.63193274 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -154.88888342 Ry hartree contribution = 132.64964435 Ry xc contribution = -179.98196906 Ry ewald contribution = -410.41034922 Ry smearing contrib. (-TS) = -0.00037539 Ry convergence has been achieved in 53 iterations Writing output data file Tl2SiSe3.save init_run : 5.31s CPU 5.48s WALL ( 1 calls) electrons : 749.10s CPU 755.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.84s CPU 4.92s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 641.41s CPU 647.14s WALL ( 53 calls) sum_band : 100.88s CPU 101.90s WALL ( 53 calls) v_of_rho : 0.44s CPU 0.43s WALL ( 54 calls) v_h : 0.04s CPU 0.04s WALL ( 54 calls) v_xc : 0.40s CPU 0.39s WALL ( 54 calls) newd : 5.69s CPU 5.71s WALL ( 54 calls) mix_rho : 0.41s CPU 0.43s WALL ( 53 calls) Called by c_bands: init_us_2 : 1.29s CPU 1.28s WALL ( 2782 calls) cegterg : 624.32s CPU 629.45s WALL ( 1378 calls) Called by sum_band: sum_band:bec : 11.02s CPU 11.00s WALL ( 1378 calls) addusdens : 3.32s CPU 3.29s WALL ( 53 calls) Called by *egterg: h_psi : 393.72s CPU 398.49s WALL ( 4580 calls) s_psi : 33.46s CPU 33.29s WALL ( 4580 calls) g_psi : 0.51s CPU 0.47s WALL ( 3176 calls) cdiaghg : 136.88s CPU 137.22s WALL ( 4554 calls) cegterg:over : 25.15s CPU 25.09s WALL ( 3176 calls) cegterg:upda : 13.63s CPU 13.63s WALL ( 3176 calls) cegterg:last : 7.64s CPU 7.74s WALL ( 1442 calls) cdiaghg:chol : 5.24s CPU 5.13s WALL ( 4554 calls) cdiaghg:inve : 3.50s CPU 3.66s WALL ( 4554 calls) cdiaghg:para : 9.22s CPU 9.28s WALL ( 9108 calls) Called by h_psi: h_psi:vloc : 339.74s CPU 344.41s WALL ( 4580 calls) h_psi:vnl : 53.00s CPU 53.19s WALL ( 4580 calls) add_vuspsi : 26.60s CPU 26.71s WALL ( 4580 calls) General routines calbec : 37.32s CPU 37.38s WALL ( 5958 calls) fft : 1.21s CPU 1.21s WALL ( 1658 calls) ffts : 0.18s CPU 0.18s WALL ( 428 calls) fftw : 397.27s CPU 402.97s WALL ( 1860220 calls) interpolate : 0.49s CPU 0.49s WALL ( 428 calls) Parallel routines fft_scatter : 286.92s CPU 290.16s WALL ( 1862306 calls) PWSCF : 12m46.06s CPU 12m55.05s WALL This run was terminated on: 9:26:59 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=