Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32:32 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 160 124 33 9470 6464 885 Max 161 125 34 9475 6495 890 Sum 5795 4491 1197 341015 233303 31881 bravais-lattice index = 14 lattice parameter (alat) = 17.3779 a.u. unit-cell volume = 5534.1462 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 232.00 number of Kohn-Sham states= 278 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 237.0000 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)= 17.377920 celldm(2)= 1.015224 celldm(3)= 1.038712 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.015224 0.000000 ) a(3) = ( 0.000000 0.000000 1.038712 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.985004 -0.000000 ) b(3) = ( 0.000000 0.000000 0.962730 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 1.00) Cu 11.00 63.54600 Cu( 1.00) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5076120 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5193562 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5076120 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5193562 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5076120 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5193562 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5076120 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5193562 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3209101), wk = 0.0740741 k( 3) = ( 0.0000000 0.3283348 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3283348 0.3209101), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3209101), wk = 0.1481481 k( 7) = ( 0.3333333 0.3283348 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3283348 0.3209101), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 341015 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 233303 G-vectors FFT dimensions: ( 75, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.97 Mb ( 1642, 278) NL pseudopotentials 10.22 Mb ( 821, 816) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.07 Mb ( 9473) G-vector shells 0.04 Mb ( 4733) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.86 Mb ( 1642, 1112) Each subspace H/S matrix 1.18 Mb ( 278, 278) Each matrix 6.92 Mb ( 816, 2, 278) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 231.98226, renormalised to 232.00000 Starting wfc are 312 randomized atomic wfcs total cpu time spent up to now is 16.2 secs per-process dynamical memory: 6.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 6.2 total cpu time spent up to now is 91.7 secs total energy = -1823.95341201 Ry Harris-Foulkes estimate = -1824.30853099 Ry estimated scf accuracy < 0.46579314 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.2 total cpu time spent up to now is 143.9 secs total energy = -1823.19006914 Ry Harris-Foulkes estimate = -1824.54925187 Ry estimated scf accuracy < 5.94050732 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 4.5 total cpu time spent up to now is 193.0 secs total energy = -1823.60309596 Ry Harris-Foulkes estimate = -1824.53913475 Ry estimated scf accuracy < 50.14783803 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 3.0 total cpu time spent up to now is 229.0 secs total energy = -1824.13003454 Ry Harris-Foulkes estimate = -1824.26916953 Ry estimated scf accuracy < 3.17872355 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 260.8 secs total energy = -1824.16706232 Ry Harris-Foulkes estimate = -1824.18092811 Ry estimated scf accuracy < 0.09190843 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 292.4 secs total energy = -1824.16000350 Ry Harris-Foulkes estimate = -1824.18129559 Ry estimated scf accuracy < 0.99307884 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-05, avg # of iterations = 2.0 total cpu time spent up to now is 322.6 secs total energy = -1824.16925385 Ry Harris-Foulkes estimate = -1824.17142817 Ry estimated scf accuracy < 0.01760207 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-06, avg # of iterations = 1.1 total cpu time spent up to now is 349.9 secs total energy = -1824.16920450 Ry Harris-Foulkes estimate = -1824.16985100 Ry estimated scf accuracy < 0.00269286 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 5.1 total cpu time spent up to now is 387.8 secs total energy = -1824.16936842 Ry Harris-Foulkes estimate = -1824.16958195 Ry estimated scf accuracy < 0.00818728 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 2.0 total cpu time spent up to now is 417.5 secs total energy = -1824.16946220 Ry Harris-Foulkes estimate = -1824.16951033 Ry estimated scf accuracy < 0.00111598 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-07, avg # of iterations = 1.6 total cpu time spent up to now is 445.4 secs total energy = -1824.16947559 Ry Harris-Foulkes estimate = -1824.16948306 Ry estimated scf accuracy < 0.00002287 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.86E-09, avg # of iterations = 2.8 total cpu time spent up to now is 480.3 secs total energy = -1824.16948121 Ry Harris-Foulkes estimate = -1824.16948155 Ry estimated scf accuracy < 0.00000430 Ry iteration # 13 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-09, avg # of iterations = 2.0 total cpu time spent up to now is 508.9 secs total energy = -1824.16948139 Ry Harris-Foulkes estimate = -1824.16948142 Ry estimated scf accuracy < 0.00000042 Ry iteration # 14 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 538.7 secs total energy = -1824.16948142 Ry Harris-Foulkes estimate = -1824.16948143 Ry estimated scf accuracy < 0.00000020 Ry iteration # 15 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-11, avg # of iterations = 2.0 total cpu time spent up to now is 567.6 secs total energy = -1824.16948142 Ry Harris-Foulkes estimate = -1824.16948143 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-11, avg # of iterations = 2.0 total cpu time spent up to now is 596.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29189 PWs) bands (ev): -7.2238 -7.2238 -6.9698 -6.9698 -6.8531 -6.8531 -6.8079 -6.8079 -6.7936 -6.7936 -6.7703 -6.7703 -6.7583 -6.7583 -6.7426 -6.7426 -6.6891 -6.6891 -6.6847 -6.6847 -6.6513 -6.6513 -6.6458 -6.6458 -6.4619 -6.4619 -6.4575 -6.4575 -6.4558 -6.4558 -6.4551 -6.4551 -6.4543 -6.4543 -6.4524 -6.4524 -6.4478 -6.4478 -6.4473 -6.4473 -6.4454 -6.4454 -6.4271 -6.4271 -6.4196 -6.4196 -6.3439 -6.3439 -6.3179 -6.3179 -6.3080 -6.3080 -6.2620 -6.2620 -6.2595 -6.2595 -4.3128 -4.3128 -4.3008 -4.3008 -4.3004 -4.3004 -4.2994 -4.2994 -4.2978 -4.2978 -4.2914 -4.2914 -4.2862 -4.2862 -4.2755 -4.2755 -4.2730 -4.2730 -4.2707 -4.2707 -4.2679 -4.2679 -4.2657 -4.2657 -4.2605 -4.2605 -4.2591 -4.2591 -4.2558 -4.2558 -4.2552 -4.2552 -4.2500 -4.2500 -4.2465 -4.2465 -4.2301 -4.2301 -4.2266 -4.2266 -4.2264 -4.2264 -4.2231 -4.2231 -4.2053 -4.2053 -4.1987 -4.1987 -0.5075 -0.5075 -0.2794 -0.2794 -0.1823 -0.1823 -0.0728 -0.0728 0.1889 0.1889 0.2587 0.2587 0.4340 0.4340 0.6289 0.6289 0.8696 0.8696 1.1950 1.1950 1.6760 1.6760 1.7521 1.7521 1.8870 1.8870 1.9720 1.9720 2.1993 2.1993 2.2012 2.2012 2.3183 2.3183 2.3557 2.3557 2.3578 2.3578 2.5069 2.5069 2.5209 2.5209 2.6090 2.6090 2.6649 2.6649 2.7468 2.7468 2.8905 2.8905 2.9376 2.9376 3.1025 3.1025 3.1452 3.1452 3.2920 3.2920 3.3358 3.3358 3.3763 3.3763 3.4181 3.4181 3.4611 3.4611 3.5120 3.5120 3.5165 3.5165 3.5951 3.5951 3.5968 3.5968 3.7017 3.7017 3.7913 3.7913 3.8584 3.8584 4.0786 4.0786 4.0857 4.0857 4.1158 4.1158 4.3146 4.3146 4.3597 4.3597 4.4286 4.4286 4.5247 4.5247 4.5406 4.5406 4.5791 4.5791 4.6931 4.6931 4.7207 4.7207 4.7497 4.7497 4.7526 4.7526 4.7978 4.7978 4.8088 4.8088 4.8705 4.8705 4.8775 4.8775 4.9147 4.9147 5.0300 5.0300 5.0675 5.0675 5.1219 5.1219 5.2113 5.2113 5.2123 5.2123 5.4894 5.4894 6.6933 6.6933 6.8882 6.8882 7.1162 7.1162 7.8264 7.8264 7.8447 7.8447 7.9408 7.9408 8.1214 8.1214 8.3006 8.3006 8.4015 8.4015 8.4605 8.4605 8.5827 8.5827 9.0294 9.0294 9.0721 9.0721 9.1957 9.1957 9.2783 9.2783 9.3201 9.3201 9.3598 9.3598 9.4221 9.4221 9.5568 9.5568 9.6835 9.6835 9.7171 9.7171 9.7618 9.7618 9.8824 9.8824 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3209 ( 29143 PWs) bands (ev): -7.1658 -7.1658 -7.0360 -7.0360 -6.8402 -6.8402 -6.8128 -6.8128 -6.8040 -6.8040 -6.8010 -6.8010 -6.7436 -6.7436 -6.7219 -6.7219 -6.6968 -6.6968 -6.6910 -6.6910 -6.6643 -6.6643 -6.6589 -6.6589 -6.4632 -6.4632 -6.4619 -6.4619 -6.4566 -6.4566 -6.4549 -6.4549 -6.4518 -6.4518 -6.4507 -6.4507 -6.4332 -6.4332 -6.4279 -6.4279 -6.4228 -6.4228 -6.4139 -6.4139 -6.4117 -6.4117 -6.3550 -6.3550 -6.3317 -6.3317 -6.3129 -6.3129 -6.2672 -6.2672 -6.2570 -6.2570 -4.3069 -4.3069 -4.3013 -4.3013 -4.3008 -4.3008 -4.2990 -4.2990 -4.2943 -4.2943 -4.2910 -4.2910 -4.2821 -4.2821 -4.2740 -4.2740 -4.2725 -4.2725 -4.2682 -4.2682 -4.2663 -4.2663 -4.2645 -4.2645 -4.2612 -4.2612 -4.2600 -4.2600 -4.2558 -4.2558 -4.2518 -4.2518 -4.2512 -4.2512 -4.2484 -4.2484 -4.2373 -4.2373 -4.2323 -4.2323 -4.2260 -4.2260 -4.2225 -4.2225 -4.2086 -4.2086 -4.2017 -4.2017 -0.4389 -0.4389 -0.2780 -0.2780 -0.2549 -0.2549 -0.0872 -0.0872 0.1243 0.1243 0.3639 0.3639 0.5136 0.5136 0.5752 0.5752 0.9047 0.9047 1.0674 1.0674 1.5435 1.5435 1.6152 1.6152 1.9070 1.9070 2.0161 2.0161 2.2893 2.2893 2.3057 2.3057 2.3324 2.3324 2.5082 2.5082 2.5322 2.5322 2.5647 2.5647 2.6355 2.6355 2.6931 2.6931 2.7611 2.7611 2.8429 2.8429 2.9396 2.9396 3.0109 3.0109 3.0334 3.0334 3.1433 3.1433 3.2032 3.2032 3.2223 3.2223 3.2980 3.2980 3.3565 3.3565 3.4005 3.4005 3.4700 3.4700 3.4957 3.4957 3.5617 3.5617 3.5823 3.5823 3.6851 3.6851 3.7314 3.7314 3.8229 3.8229 3.9277 3.9277 4.0661 4.0661 4.0999 4.0999 4.2004 4.2004 4.3118 4.3118 4.3778 4.3778 4.4116 4.4116 4.4613 4.4613 4.4978 4.4978 4.6116 4.6116 4.6635 4.6635 4.6900 4.6900 4.7118 4.7118 4.7410 4.7410 4.8138 4.8138 4.8359 4.8359 4.9214 4.9214 4.9571 4.9571 5.0367 5.0367 5.0727 5.0727 5.1392 5.1392 5.1622 5.1622 5.2791 5.2791 5.4697 5.4697 7.1745 7.1745 7.1960 7.1960 7.3689 7.3689 7.8687 7.8687 7.9928 7.9928 8.0427 8.0427 8.2869 8.2869 8.3368 8.3368 8.5213 8.5213 8.5868 8.5868 8.7548 8.7548 8.7826 8.7826 8.9188 8.9188 9.0327 9.0327 9.1178 9.1178 9.1780 9.1780 9.2963 9.2963 9.4095 9.4095 9.5240 9.5240 9.6685 9.6685 9.7491 9.7491 9.8510 9.8510 10.1512 10.1512 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3283-0.0000 ( 29170 PWs) bands (ev): -7.1636 -7.1636 -7.0282 -7.0282 -6.8689 -6.8689 -6.8306 -6.8306 -6.7930 -6.7930 -6.7596 -6.7596 -6.7516 -6.7516 -6.7491 -6.7491 -6.7022 -6.7022 -6.6869 -6.6869 -6.6535 -6.6535 -6.6413 -6.6413 -6.4594 -6.4594 -6.4582 -6.4582 -6.4557 -6.4557 -6.4539 -6.4539 -6.4510 -6.4510 -6.4494 -6.4494 -6.4456 -6.4456 -6.4434 -6.4434 -6.4149 -6.4149 -6.4061 -6.4061 -6.3715 -6.3715 -6.3613 -6.3613 -6.3199 -6.3199 -6.3068 -6.3068 -6.3038 -6.3038 -6.2831 -6.2831 -4.3083 -4.3083 -4.3028 -4.3028 -4.2989 -4.2989 -4.2983 -4.2983 -4.2934 -4.2934 -4.2894 -4.2894 -4.2825 -4.2825 -4.2745 -4.2745 -4.2708 -4.2708 -4.2692 -4.2692 -4.2669 -4.2669 -4.2654 -4.2654 -4.2595 -4.2595 -4.2572 -4.2572 -4.2554 -4.2554 -4.2539 -4.2539 -4.2500 -4.2500 -4.2400 -4.2400 -4.2324 -4.2324 -4.2301 -4.2301 -4.2277 -4.2277 -4.2225 -4.2225 -4.2186 -4.2186 -4.2144 -4.2144 -0.3647 -0.3647 -0.0817 -0.0817 -0.0716 -0.0716 0.0019 0.0019 0.0482 0.0482 0.1250 0.1250 0.1593 0.1593 0.3931 0.3931 1.0126 1.0126 1.2078 1.2078 1.6303 1.6303 1.7046 1.7046 1.9054 1.9054 2.0932 2.0932 2.0959 2.0959 2.1943 2.1943 2.3028 2.3028 2.4905 2.4905 2.5538 2.5538 2.6382 2.6382 2.6976 2.6976 2.7077 2.7077 2.7724 2.7724 2.8465 2.8465 2.9000 2.9000 2.9467 2.9467 3.0625 3.0625 3.0907 3.0907 3.1885 3.1885 3.2160 3.2160 3.2969 3.2969 3.3831 3.3831 3.4562 3.4562 3.5652 3.5652 3.5845 3.5845 3.6113 3.6113 3.6789 3.6789 3.7226 3.7226 3.7969 3.7969 3.8851 3.8851 3.9319 3.9319 4.0470 4.0470 4.0830 4.0830 4.1699 4.1699 4.2067 4.2067 4.3055 4.3055 4.3454 4.3454 4.4301 4.4301 4.4839 4.4839 4.5598 4.5598 4.6480 4.6480 4.7095 4.7095 4.7177 4.7177 4.7435 4.7435 4.8120 4.8120 4.8617 4.8617 4.8789 4.8789 4.9204 4.9204 4.9749 4.9749 5.0602 5.0602 5.0717 5.0717 5.1173 5.1173 5.1988 5.1988 5.3538 5.3538 7.2477 7.2477 7.3087 7.3087 7.6480 7.6480 7.8163 7.8163 7.9828 7.9828 8.1073 8.1073 8.2892 8.2892 8.4429 8.4429 8.5058 8.5058 8.5309 8.5309 8.6861 8.6861 8.8735 8.8735 8.9791 8.9791 9.0578 9.0578 9.0953 9.0953 9.2114 9.2114 9.4023 9.4023 9.4955 9.4955 9.6076 9.6076 9.6655 9.6655 9.7254 9.7254 9.8802 9.8802 10.1142 10.1143 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3283 0.3209 ( 29163 PWs) bands (ev): -7.1149 -7.1149 -7.0311 -7.0311 -6.9062 -6.9062 -6.8708 -6.8708 -6.7889 -6.7889 -6.7684 -6.7684 -6.7450 -6.7450 -6.7271 -6.7271 -6.7125 -6.7125 -6.6873 -6.6873 -6.6631 -6.6631 -6.6435 -6.6435 -6.4586 -6.4586 -6.4569 -6.4569 -6.4532 -6.4532 -6.4521 -6.4521 -6.4505 -6.4505 -6.4458 -6.4458 -6.4416 -6.4416 -6.4306 -6.4306 -6.4093 -6.4093 -6.3912 -6.3912 -6.3829 -6.3829 -6.3597 -6.3597 -6.3543 -6.3543 -6.3126 -6.3126 -6.2924 -6.2924 -6.2648 -6.2648 -4.3059 -4.3059 -4.3016 -4.3016 -4.2989 -4.2989 -4.2969 -4.2969 -4.2921 -4.2921 -4.2852 -4.2852 -4.2802 -4.2802 -4.2751 -4.2751 -4.2690 -4.2690 -4.2678 -4.2678 -4.2657 -4.2657 -4.2635 -4.2635 -4.2622 -4.2622 -4.2606 -4.2606 -4.2576 -4.2576 -4.2527 -4.2527 -4.2504 -4.2504 -4.2442 -4.2442 -4.2416 -4.2416 -4.2329 -4.2329 -4.2267 -4.2267 -4.2216 -4.2216 -4.2188 -4.2188 -4.2107 -4.2107 -0.3215 -0.3215 -0.2001 -0.2001 -0.1019 -0.1019 -0.0536 -0.0536 0.1260 0.1260 0.2154 0.2154 0.2365 0.2365 0.3732 0.3732 1.0830 1.0830 1.1918 1.1918 1.5903 1.5903 1.6104 1.6104 1.9399 1.9399 2.1577 2.1577 2.1958 2.1958 2.2823 2.2823 2.3678 2.3678 2.4921 2.4921 2.5303 2.5303 2.5903 2.5903 2.6488 2.6488 2.7186 2.7186 2.7790 2.7790 2.8173 2.8173 2.8905 2.8905 2.9564 2.9564 3.0007 3.0007 3.0482 3.0482 3.1227 3.1227 3.1496 3.1496 3.2122 3.2122 3.3228 3.3228 3.4235 3.4235 3.4957 3.4957 3.5452 3.5452 3.6219 3.6219 3.6513 3.6513 3.7128 3.7128 3.7874 3.7874 3.9062 3.9062 3.9533 3.9533 4.0391 4.0391 4.0954 4.0954 4.1662 4.1662 4.1944 4.1944 4.2792 4.2792 4.4320 4.4320 4.4753 4.4753 4.5010 4.5010 4.5279 4.5279 4.6042 4.6042 4.6247 4.6247 4.6900 4.6900 4.7198 4.7198 4.7526 4.7526 4.7888 4.7888 4.9277 4.9277 4.9597 4.9597 4.9851 4.9851 5.0300 5.0300 5.1511 5.1511 5.2313 5.2313 5.3585 5.3585 5.4177 5.4177 7.3345 7.3345 7.4439 7.4439 7.7119 7.7119 7.8206 7.8206 7.9767 7.9767 8.1343 8.1343 8.2150 8.2150 8.2915 8.2915 8.5369 8.5369 8.6528 8.6528 8.8318 8.8318 8.9228 8.9228 8.9926 8.9926 9.0531 9.0531 9.1677 9.1677 9.2223 9.2223 9.3378 9.3378 9.4558 9.4558 9.5823 9.5823 9.6459 9.6459 9.7502 9.7502 9.9223 9.9223 10.0365 10.0365 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 29146 PWs) bands (ev): -7.1627 -7.1627 -7.0326 -7.0326 -6.8407 -6.8407 -6.8110 -6.8110 -6.7937 -6.7937 -6.7710 -6.7710 -6.7621 -6.7621 -6.7376 -6.7376 -6.6975 -6.6975 -6.6882 -6.6882 -6.6769 -6.6769 -6.6609 -6.6609 -6.4635 -6.4635 -6.4624 -6.4624 -6.4569 -6.4569 -6.4556 -6.4556 -6.4530 -6.4530 -6.4516 -6.4516 -6.4403 -6.4403 -6.4309 -6.4309 -6.4202 -6.4202 -6.4168 -6.4168 -6.3977 -6.3977 -6.3587 -6.3587 -6.3258 -6.3258 -6.3102 -6.3102 -6.2773 -6.2773 -6.2569 -6.2569 -4.3061 -4.3061 -4.3027 -4.3027 -4.3014 -4.3014 -4.3002 -4.3002 -4.2929 -4.2929 -4.2905 -4.2905 -4.2855 -4.2855 -4.2766 -4.2766 -4.2718 -4.2718 -4.2691 -4.2691 -4.2656 -4.2656 -4.2623 -4.2623 -4.2587 -4.2587 -4.2581 -4.2581 -4.2554 -4.2554 -4.2545 -4.2545 -4.2505 -4.2505 -4.2488 -4.2488 -4.2377 -4.2377 -4.2288 -4.2288 -4.2271 -4.2271 -4.2195 -4.2195 -4.2111 -4.2111 -4.2028 -4.2028 -0.4246 -0.4246 -0.2913 -0.2913 -0.2219 -0.2219 -0.1326 -0.1326 0.0483 0.0483 0.3817 0.3817 0.5123 0.5123 0.6706 0.6706 0.9061 0.9061 1.0665 1.0665 1.6707 1.6707 1.8068 1.8068 1.9372 1.9372 2.0083 2.0083 2.0909 2.0909 2.3308 2.3308 2.3479 2.3479 2.4437 2.4437 2.4578 2.4578 2.5738 2.5738 2.6381 2.6381 2.6697 2.6697 2.7268 2.7268 2.8188 2.8188 2.9106 2.9106 2.9652 2.9652 3.0454 3.0454 3.0997 3.0997 3.1682 3.1682 3.2148 3.2148 3.3075 3.3075 3.3884 3.3884 3.4421 3.4421 3.5146 3.5146 3.5898 3.5898 3.6157 3.6157 3.6479 3.6479 3.7176 3.7176 3.7539 3.7539 3.8317 3.8317 3.8573 3.8573 3.8931 3.8931 3.9730 3.9730 4.1780 4.1780 4.3052 4.3052 4.3544 4.3544 4.3929 4.3929 4.4823 4.4823 4.5263 4.5263 4.6112 4.6112 4.6172 4.6172 4.6641 4.6641 4.6742 4.6742 4.8026 4.8026 4.8278 4.8278 4.8809 4.8809 4.9268 4.9268 4.9598 4.9598 4.9677 4.9677 5.0498 5.0498 5.1516 5.1516 5.2386 5.2386 5.2745 5.2745 5.4130 5.4130 7.1894 7.1894 7.3228 7.3228 7.3754 7.3754 7.8613 7.8613 8.0570 8.0570 8.2473 8.2473 8.2864 8.2864 8.3705 8.3705 8.4676 8.4676 8.5407 8.5407 8.7325 8.7325 8.7986 8.7986 8.8652 8.8652 8.9244 8.9244 9.0379 9.0379 9.1483 9.1483 9.2347 9.2347 9.3876 9.3876 9.5316 9.5316 9.6527 9.6527 9.7985 9.7985 9.8991 9.8991 10.0835 10.0835 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3209 ( 29128 PWs) bands (ev): -7.1166 -7.1166 -7.0418 -7.0418 -6.8355 -6.8355 -6.8263 -6.8263 -6.8138 -6.8138 -6.8030 -6.8030 -6.7581 -6.7581 -6.7430 -6.7430 -6.7057 -6.7057 -6.6935 -6.6935 -6.6723 -6.6723 -6.6673 -6.6673 -6.4639 -6.4639 -6.4633 -6.4633 -6.4576 -6.4576 -6.4557 -6.4557 -6.4552 -6.4552 -6.4538 -6.4538 -6.4354 -6.4354 -6.4258 -6.4258 -6.4155 -6.4155 -6.4036 -6.4036 -6.3809 -6.3809 -6.3511 -6.3511 -6.3099 -6.3099 -6.3031 -6.3031 -6.2904 -6.2904 -6.2735 -6.2735 -4.3034 -4.3034 -4.3025 -4.3025 -4.3006 -4.3006 -4.2972 -4.2972 -4.2902 -4.2902 -4.2889 -4.2889 -4.2849 -4.2849 -4.2754 -4.2754 -4.2745 -4.2745 -4.2712 -4.2712 -4.2638 -4.2638 -4.2620 -4.2620 -4.2597 -4.2597 -4.2560 -4.2560 -4.2552 -4.2552 -4.2538 -4.2538 -4.2519 -4.2519 -4.2459 -4.2459 -4.2350 -4.2350 -4.2309 -4.2309 -4.2239 -4.2239 -4.2210 -4.2210 -4.2176 -4.2176 -4.2107 -4.2107 -0.3525 -0.3525 -0.3158 -0.3158 -0.2535 -0.2535 -0.2305 -0.2305 0.1544 0.1544 0.4252 0.4252 0.5388 0.5388 0.6897 0.6897 0.9432 0.9432 1.0189 1.0189 1.4890 1.4890 1.6090 1.6090 2.0369 2.0369 2.1059 2.1059 2.2595 2.2595 2.3566 2.3566 2.4320 2.4320 2.4640 2.4640 2.5074 2.5074 2.5470 2.5470 2.6086 2.6086 2.6798 2.6798 2.7133 2.7133 2.8488 2.8488 2.8767 2.8767 2.9440 2.9440 2.9754 2.9754 3.1521 3.1521 3.2260 3.2260 3.2582 3.2582 3.3189 3.3189 3.3813 3.3813 3.4429 3.4429 3.4608 3.4608 3.5600 3.5600 3.5849 3.5849 3.6215 3.6215 3.6859 3.6859 3.7482 3.7482 3.7962 3.7962 3.8392 3.8392 3.9074 3.9074 3.9793 3.9793 4.0850 4.0850 4.1635 4.1635 4.2201 4.2201 4.3888 4.3888 4.4259 4.4259 4.4604 4.4604 4.5021 4.5021 4.6446 4.6446 4.6617 4.6617 4.7404 4.7404 4.7577 4.7577 4.8035 4.8035 4.8416 4.8416 4.9634 4.9634 4.9844 4.9844 5.0651 5.0651 5.1174 5.1174 5.1683 5.1683 5.2243 5.2243 5.3189 5.3189 5.4389 5.4389 7.3865 7.3865 7.4772 7.4772 7.6326 7.6326 7.7311 7.7311 7.8950 7.8950 8.1113 8.1113 8.2220 8.2220 8.3686 8.3686 8.4482 8.4482 8.6248 8.6248 8.7234 8.7234 8.8012 8.8012 8.9209 8.9209 8.9788 8.9788 9.2312 9.2312 9.3234 9.3234 9.3662 9.3662 9.4700 9.4700 9.6259 9.6259 9.6988 9.6988 9.8233 9.8233 9.9441 9.9441 10.0559 10.0559 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3283-0.0000 ( 29175 PWs) bands (ev): -7.1136 -7.1136 -7.0334 -7.0334 -6.8857 -6.8857 -6.8556 -6.8556 -6.7876 -6.7876 -6.7625 -6.7625 -6.7598 -6.7598 -6.7496 -6.7496 -6.6986 -6.6986 -6.6944 -6.6944 -6.6667 -6.6667 -6.6502 -6.6502 -6.4595 -6.4595 -6.4580 -6.4580 -6.4575 -6.4575 -6.4534 -6.4534 -6.4514 -6.4514 -6.4460 -6.4460 -6.4417 -6.4417 -6.4299 -6.4299 -6.4132 -6.4132 -6.3902 -6.3902 -6.3770 -6.3770 -6.3606 -6.3606 -6.3428 -6.3428 -6.3206 -6.3206 -6.2950 -6.2950 -6.2649 -6.2649 -4.3059 -4.3059 -4.3016 -4.3016 -4.2998 -4.2998 -4.2973 -4.2973 -4.2923 -4.2923 -4.2885 -4.2885 -4.2803 -4.2803 -4.2754 -4.2754 -4.2696 -4.2696 -4.2676 -4.2676 -4.2649 -4.2649 -4.2629 -4.2629 -4.2610 -4.2610 -4.2590 -4.2590 -4.2557 -4.2557 -4.2523 -4.2523 -4.2512 -4.2512 -4.2442 -4.2442 -4.2398 -4.2398 -4.2287 -4.2287 -4.2275 -4.2275 -4.2223 -4.2223 -4.2187 -4.2187 -4.2151 -4.2151 -0.3190 -0.3190 -0.1872 -0.1872 -0.1555 -0.1555 -0.0984 -0.0984 0.0918 0.0918 0.2841 0.2841 0.3329 0.3329 0.3769 0.3769 1.0262 1.0262 1.1310 1.1310 1.7756 1.7756 1.8420 1.8420 1.9287 1.9287 2.1077 2.1077 2.1684 2.1684 2.2809 2.2809 2.3537 2.3537 2.4145 2.4145 2.4673 2.4673 2.5608 2.5608 2.6126 2.6126 2.6570 2.6570 2.7490 2.7490 2.8043 2.8043 2.8376 2.8376 2.9734 2.9734 3.0640 3.0640 3.1141 3.1141 3.1896 3.1896 3.2469 3.2469 3.2994 3.2994 3.3369 3.3369 3.4422 3.4422 3.4838 3.4838 3.5249 3.5249 3.5846 3.5846 3.6570 3.6570 3.7006 3.7006 3.7161 3.7161 3.8176 3.8176 3.8756 3.8756 3.8976 3.8976 3.9894 3.9894 4.1548 4.1548 4.1803 4.1803 4.2358 4.2358 4.3750 4.3750 4.4421 4.4421 4.4919 4.4919 4.5247 4.5247 4.6227 4.6227 4.6607 4.6607 4.6937 4.6937 4.7863 4.7863 4.8462 4.8462 4.8792 4.8792 4.9265 4.9265 4.9879 4.9879 5.0337 5.0337 5.0661 5.0661 5.1420 5.1420 5.2049 5.2049 5.2736 5.2736 5.3388 5.3388 7.3431 7.3431 7.5293 7.5293 7.6879 7.6879 7.8929 7.8929 8.0188 8.0188 8.2116 8.2116 8.2752 8.2752 8.3051 8.3051 8.5697 8.5697 8.6580 8.6580 8.7664 8.7664 8.8654 8.8654 8.9642 8.9642 9.1247 9.1247 9.1802 9.1802 9.3792 9.3792 9.3985 9.3985 9.5105 9.5105 9.5690 9.5690 9.6136 9.6136 9.7960 9.7960 9.8624 9.8624 9.9639 9.9639 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3283 0.3209 ( 29154 PWs) bands (ev): -7.0760 -7.0760 -7.0286 -7.0286 -6.8832 -6.8832 -6.8643 -6.8643 -6.8161 -6.8161 -6.7997 -6.7997 -6.7589 -6.7589 -6.7452 -6.7452 -6.6990 -6.6990 -6.6810 -6.6810 -6.6708 -6.6708 -6.6589 -6.6589 -6.4603 -6.4603 -6.4584 -6.4584 -6.4576 -6.4576 -6.4542 -6.4542 -6.4506 -6.4506 -6.4467 -6.4467 -6.4333 -6.4333 -6.4232 -6.4232 -6.4172 -6.4172 -6.4046 -6.4046 -6.3775 -6.3775 -6.3684 -6.3684 -6.3224 -6.3224 -6.3104 -6.3104 -6.2875 -6.2875 -6.2687 -6.2687 -4.3023 -4.3023 -4.3010 -4.3010 -4.2998 -4.2998 -4.2973 -4.2973 -4.2914 -4.2914 -4.2872 -4.2872 -4.2825 -4.2825 -4.2767 -4.2767 -4.2701 -4.2701 -4.2658 -4.2658 -4.2636 -4.2636 -4.2614 -4.2614 -4.2595 -4.2595 -4.2582 -4.2582 -4.2560 -4.2560 -4.2538 -4.2538 -4.2510 -4.2510 -4.2480 -4.2480 -4.2401 -4.2401 -4.2363 -4.2363 -4.2240 -4.2240 -4.2215 -4.2215 -4.2178 -4.2178 -4.2162 -4.2162 -0.3144 -0.3144 -0.2684 -0.2684 -0.1959 -0.1959 -0.1626 -0.1626 0.2382 0.2382 0.3713 0.3713 0.4396 0.4396 0.4751 0.4751 1.0808 1.0808 1.1545 1.1545 1.5534 1.5534 1.6760 1.6760 1.9448 1.9448 2.0396 2.0396 2.1638 2.1638 2.2697 2.2697 2.3246 2.3246 2.3764 2.3764 2.4626 2.4626 2.5428 2.5428 2.5958 2.5958 2.6832 2.6832 2.7337 2.7337 2.7767 2.7767 2.8582 2.8582 2.9621 2.9621 3.0176 3.0176 3.0842 3.0842 3.1265 3.1265 3.2145 3.2145 3.2847 3.2847 3.3711 3.3711 3.4806 3.4806 3.5105 3.5105 3.5667 3.5667 3.6367 3.6367 3.6499 3.6499 3.6945 3.6945 3.7759 3.7759 3.8209 3.8209 3.9168 3.9168 3.9651 3.9651 4.0363 4.0363 4.1221 4.1221 4.1921 4.1921 4.2698 4.2698 4.3954 4.3954 4.4494 4.4494 4.4825 4.4825 4.5074 4.5074 4.6171 4.6171 4.6682 4.6682 4.7205 4.7205 4.7629 4.7629 4.8036 4.8036 4.8535 4.8535 4.9427 4.9427 4.9845 4.9845 5.0093 5.0093 5.0867 5.0867 5.2081 5.2081 5.2281 5.2281 5.3360 5.3360 5.3698 5.3698 7.2800 7.2800 7.4337 7.4337 7.6079 7.6079 7.8206 7.8206 7.9354 7.9354 8.0631 8.0631 8.2116 8.2116 8.3233 8.3233 8.5086 8.5086 8.5991 8.5991 8.7977 8.7977 8.9138 8.9138 9.1273 9.1273 9.2112 9.2112 9.2685 9.2685 9.3708 9.3708 9.4629 9.4629 9.5361 9.5361 9.6476 9.6476 9.7106 9.7106 9.7963 9.7963 9.8944 9.8944 10.0386 10.0386 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8210 ev ! total energy = -1824.16948142 Ry Harris-Foulkes estimate = -1824.16948143 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -667.08560187 Ry hartree contribution = 501.93346682 Ry xc contribution = -625.32509603 Ry ewald contribution = -1033.69225035 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Tl2CuI3.save init_run : 16.60s CPU 12.49s WALL ( 1 calls) electrons : 762.66s CPU 580.10s WALL ( 1 calls) Called by init_run: wfcinit : 13.34s CPU 10.32s WALL ( 1 calls) potinit : 0.31s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 549.06s CPU 465.46s WALL ( 17 calls) sum_band : 188.72s CPU 99.57s WALL ( 17 calls) v_of_rho : 0.68s CPU 0.35s WALL ( 17 calls) v_h : 0.06s CPU 0.03s WALL ( 17 calls) v_xc : 0.62s CPU 0.32s WALL ( 17 calls) newd : 24.10s CPU 14.60s WALL ( 17 calls) mix_rho : 0.72s CPU 0.38s WALL ( 17 calls) Called by c_bands: init_us_2 : 4.00s CPU 2.09s WALL ( 280 calls) cegterg : 494.72s CPU 437.31s WALL ( 136 calls) Called by sum_band: sum_band:bec : 15.00s CPU 7.63s WALL ( 136 calls) addusdens : 17.58s CPU 11.60s WALL ( 17 calls) Called by *egterg: h_psi : 292.16s CPU 235.20s WALL ( 533 calls) s_psi : 51.78s CPU 51.78s WALL ( 533 calls) g_psi : 0.85s CPU 0.87s WALL ( 389 calls) cdiaghg : 74.63s CPU 75.63s WALL ( 517 calls) cegterg:over : 27.86s CPU 27.87s WALL ( 389 calls) cegterg:upda : 21.92s CPU 22.54s WALL ( 389 calls) cegterg:last : 11.24s CPU 11.34s WALL ( 136 calls) cdiaghg:chol : 5.10s CPU 5.22s WALL ( 517 calls) cdiaghg:inve : 3.78s CPU 3.96s WALL ( 517 calls) cdiaghg:para : 7.86s CPU 7.94s WALL ( 1034 calls) Called by h_psi: h_psi:vloc : 202.35s CPU 145.49s WALL ( 533 calls) h_psi:vnl : 87.68s CPU 87.90s WALL ( 533 calls) add_vuspsi : 45.10s CPU 45.19s WALL ( 533 calls) General routines calbec : 94.28s CPU 68.96s WALL ( 669 calls) fft : 2.50s CPU 1.30s WALL ( 521 calls) ffts : 0.40s CPU 0.21s WALL ( 136 calls) fftw : 281.76s CPU 181.48s WALL ( 438136 calls) interpolate : 0.79s CPU 0.41s WALL ( 136 calls) Parallel routines fft_scatter : 67.84s CPU 55.49s WALL ( 438793 calls) PWSCF : 13m10.45s CPU 10m21.14s WALL This run was terminated on: 0:42:53 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=