Program PWSCF v.5.4.0 starts on 29Mar2017 at 6: 6:12 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 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Zn.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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 43 12 3925 2058 295 Max 67 44 13 3930 2082 301 Sum 4795 3125 865 282803 148971 21435 bravais-lattice index = 14 lattice parameter (alat) = 15.0630 a.u. unit-cell volume = 3652.1357 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.063006 celldm(2)= 0.961109 celldm(3)= 1.168722 celldm(4)= 0.308195 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 0.961109 0.000000 ) a(3) = ( 0.000000 0.360194 1.111832 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.040465 -0.337074 ) b(3) = ( 0.000000 0.000000 0.899416 ) 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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) Zn 12.00 65.40900 Zn( 1.00) 2 Sym. Ops. (no inversion) found ( 1 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2998054), wk = 0.0555556 k( 3) = ( 0.0000000 0.2601162 -0.0842684), wk = 0.0555556 k( 4) = ( 0.0000000 0.2601162 0.2155370), wk = 0.0555556 k( 5) = ( 0.0000000 0.2601162 -0.3840738), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5202323 0.1685368), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5202323 0.4683422), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2998054), wk = 0.1111111 k( 10) = ( 0.3333333 0.2601162 -0.0842684), wk = 0.1111111 k( 11) = ( 0.3333333 0.2601162 0.2155370), wk = 0.1111111 k( 12) = ( 0.3333333 0.2601162 -0.3840738), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5202323 0.1685368), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5202323 0.4683422), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0555556 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1111111 k( 10) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.1111111 k( 11) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 12) = ( 0.3333333 0.2500000 -0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.1111111 Dense grid: 282803 G-vectors FFT dimensions: ( 80, 80, 96) Smooth grid: 148971 G-vectors FFT dimensions: ( 72, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.27 Mb ( 526, 158) NL pseudopotentials 1.91 Mb ( 263, 476) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3930) G-vector shells 0.03 Mb ( 3807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.07 Mb ( 526, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.30 Mb ( 476, 2, 158) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 131.98460, renormalised to 132.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 12.4 secs per-process dynamical memory: 11.2 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 7.4 total cpu time spent up to now is 52.4 secs total energy = -1030.17954552 Ry Harris-Foulkes estimate = -1030.32440570 Ry estimated scf accuracy < 0.21464420 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 4.8 total cpu time spent up to now is 75.0 secs total energy = -1030.18839855 Ry Harris-Foulkes estimate = -1030.29041126 Ry estimated scf accuracy < 0.23090894 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 5.0 negative rho (up, down): 3.149E-04 0.000E+00 total cpu time spent up to now is 103.2 secs total energy = -1017.32514655 Ry Harris-Foulkes estimate = -1032.70156121 Ry estimated scf accuracy < 12452.95919170 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 8.6 total cpu time spent up to now is 131.5 secs total energy = -1029.86444987 Ry Harris-Foulkes estimate = -1030.28446061 Ry estimated scf accuracy < 48.92384531 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-04, avg # of iterations = 3.0 total cpu time spent up to now is 149.2 secs total energy = -1030.24549074 Ry Harris-Foulkes estimate = -1030.21677691 Ry estimated scf accuracy < 0.07532181 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-05, avg # of iterations = 2.0 total cpu time spent up to now is 163.9 secs total energy = -1030.25509018 Ry Harris-Foulkes estimate = -1030.25055025 Ry estimated scf accuracy < 0.03133341 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 179.3 secs total energy = -1030.24916928 Ry Harris-Foulkes estimate = -1030.26251744 Ry estimated scf accuracy < 0.71960125 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 194.5 secs total energy = -1030.25613741 Ry Harris-Foulkes estimate = -1030.25620207 Ry estimated scf accuracy < 0.02480137 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 2.0 total cpu time spent up to now is 209.1 secs total energy = -1030.25591483 Ry Harris-Foulkes estimate = -1030.25646035 Ry estimated scf accuracy < 0.04748600 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 2.0 total cpu time spent up to now is 223.6 secs total energy = -1030.25616262 Ry Harris-Foulkes estimate = -1030.25621071 Ry estimated scf accuracy < 0.02190375 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 237.1 secs total energy = -1030.25616680 Ry Harris-Foulkes estimate = -1030.25617528 Ry estimated scf accuracy < 0.01847986 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 1.0 total cpu time spent up to now is 250.6 secs total energy = -1030.25461662 Ry Harris-Foulkes estimate = -1030.25618139 Ry estimated scf accuracy < 0.01911006 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 265.6 secs total energy = -1030.25369542 Ry Harris-Foulkes estimate = -1030.25809453 Ry estimated scf accuracy < 0.20899034 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.7 total cpu time spent up to now is 281.8 secs total energy = -1030.25114846 Ry Harris-Foulkes estimate = -1030.26079990 Ry estimated scf accuracy < 0.49374863 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-05, avg # of iterations = 2.0 total cpu time spent up to now is 297.3 secs total energy = -1030.25596425 Ry Harris-Foulkes estimate = -1030.25598725 Ry estimated scf accuracy < 0.00138754 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.05E-06, avg # of iterations = 7.5 total cpu time spent up to now is 316.3 secs total energy = -1030.25599141 Ry Harris-Foulkes estimate = -1030.25599017 Ry estimated scf accuracy < 0.00001460 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.7 total cpu time spent up to now is 332.4 secs total energy = -1030.25599170 Ry Harris-Foulkes estimate = -1030.25599358 Ry estimated scf accuracy < 0.00009125 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-08, avg # of iterations = 2.0 total cpu time spent up to now is 347.7 secs total energy = -1030.25599287 Ry Harris-Foulkes estimate = -1030.25599295 Ry estimated scf accuracy < 0.00000395 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 362.1 secs total energy = -1030.25599279 Ry Harris-Foulkes estimate = -1030.25599306 Ry estimated scf accuracy < 0.00001007 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-09, avg # of iterations = 2.0 total cpu time spent up to now is 377.0 secs total energy = -1030.25599292 Ry Harris-Foulkes estimate = -1030.25599298 Ry estimated scf accuracy < 0.00000162 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 2.0 total cpu time spent up to now is 392.0 secs total energy = -1030.25599295 Ry Harris-Foulkes estimate = -1030.25599296 Ry estimated scf accuracy < 0.00000036 Ry iteration # 22 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-10, avg # of iterations = 2.0 total cpu time spent up to now is 406.7 secs total energy = -1030.25599295 Ry Harris-Foulkes estimate = -1030.25599296 Ry estimated scf accuracy < 0.00000021 Ry iteration # 23 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 421.8 secs total energy = -1030.25599295 Ry Harris-Foulkes estimate = -1030.25599296 Ry estimated scf accuracy < 0.00000022 Ry iteration # 24 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 436.2 secs total energy = -1030.25599295 Ry Harris-Foulkes estimate = -1030.25599296 Ry estimated scf accuracy < 0.00000041 Ry iteration # 25 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.0 total cpu time spent up to now is 450.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18585 PWs) bands (ev): -8.3112 -8.3112 -8.0875 -8.0875 -7.9114 -7.9114 -7.8431 -7.8431 -7.8162 -7.8162 -7.7611 -7.7611 -7.7428 -7.7428 -7.7189 -7.7189 -7.6185 -7.6185 -7.5948 -7.5948 -7.5672 -7.5672 -7.5381 -7.5381 -7.4507 -7.4507 -7.4119 -7.4119 -7.3938 -7.3938 -7.3500 -7.3500 -5.4671 -5.4671 -5.4572 -5.4572 -5.4504 -5.4504 -5.4467 -5.4467 -5.4399 -5.4399 -5.4273 -5.4273 -5.2913 -5.2913 -5.2818 -5.2818 -5.2752 -5.2752 -5.2714 -5.2714 -5.2650 -5.2650 -5.2582 -5.2582 -2.5676 -2.5676 -2.5634 -2.5634 -2.5400 -2.5400 -2.5349 -2.5349 -2.2662 -2.2662 -2.2558 -2.2558 -2.2210 -2.2210 -2.2108 -2.2108 -2.1996 -2.1996 -2.1941 -2.1941 -1.3857 -1.3857 -1.2009 -1.2009 -0.8174 -0.8174 -0.7028 -0.7028 -0.3561 -0.3561 -0.1362 -0.1362 0.6323 0.6323 1.1205 1.1205 1.2415 1.2415 1.4572 1.4572 1.5815 1.5815 1.7493 1.7493 1.8591 1.8591 2.0636 2.0636 2.1498 2.1498 2.2651 2.2651 2.3604 2.3604 2.4938 2.4938 2.6296 2.6296 2.8132 2.8132 2.9531 2.9531 3.0212 3.0212 3.1608 3.1608 3.2620 3.2620 3.3257 3.3257 3.5464 3.5464 3.6380 3.6380 3.6576 3.6576 6.1207 6.1207 6.2891 6.2891 6.8622 6.8622 7.0867 7.0867 7.4420 7.4420 7.6162 7.6162 7.7820 7.7820 7.9369 7.9369 8.2000 8.2000 8.2613 8.2613 8.6739 8.6739 8.7230 8.7230 9.1526 9.1532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2998 ( 18632 PWs) bands (ev): -8.2566 -8.2556 -8.1396 -8.1372 -7.9087 -7.9046 -7.8594 -7.8403 -7.8187 -7.8117 -7.7888 -7.7744 -7.7525 -7.7499 -7.7377 -7.7026 -7.6263 -7.6133 -7.5946 -7.5797 -7.5758 -7.5542 -7.5244 -7.5190 -7.4516 -7.4484 -7.4119 -7.4077 -7.3898 -7.3818 -7.3689 -7.3640 -5.4687 -5.4677 -5.4568 -5.4561 -5.4506 -5.4499 -5.4465 -5.4460 -5.4383 -5.4379 -5.4269 -5.4263 -5.2916 -5.2914 -5.2814 -5.2809 -5.2753 -5.2749 -5.2731 -5.2719 -5.2669 -5.2661 -5.2605 -5.2592 -2.5742 -2.5732 -2.5637 -2.5618 -2.5405 -2.5394 -2.5358 -2.5342 -2.2732 -2.2727 -2.2553 -2.2542 -2.2223 -2.2183 -2.2148 -2.2099 -2.2028 -2.1993 -2.1940 -2.1926 -1.2562 -1.2519 -1.0309 -1.0023 -0.8036 -0.7879 -0.6840 -0.6741 -0.5205 -0.5084 -0.3454 -0.3348 0.8089 0.8228 1.0167 1.0301 1.1242 1.2536 1.2846 1.3823 1.5514 1.5964 1.6653 1.7357 1.8170 1.8832 1.9778 2.0499 2.0838 2.1560 2.2457 2.2700 2.3093 2.3875 2.5070 2.5349 2.6642 2.6834 2.8131 2.8585 2.8935 2.9351 3.0073 3.0392 3.1265 3.1657 3.2201 3.2677 3.3258 3.3777 3.4430 3.5256 3.6025 3.6183 3.7249 3.7499 6.3300 6.4143 6.7481 6.8335 6.8593 6.9172 7.1048 7.1615 7.3034 7.4942 7.6851 7.7287 7.7911 7.8789 7.8967 8.0503 8.1702 8.3095 8.3307 8.4123 8.5617 8.6280 8.6789 8.8249 8.9094 8.9163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2601-0.0843 ( 18618 PWs) bands (ev): -8.2655 -8.2650 -8.0898 -8.0876 -7.9211 -7.9104 -7.8482 -7.8355 -7.8225 -7.8112 -7.8100 -7.7956 -7.7703 -7.7399 -7.7332 -7.6974 -7.6140 -7.6128 -7.5982 -7.5836 -7.5711 -7.5678 -7.5520 -7.5400 -7.4479 -7.4430 -7.4199 -7.4142 -7.3982 -7.3885 -7.3543 -7.3458 -5.4674 -5.4640 -5.4581 -5.4550 -5.4537 -5.4493 -5.4477 -5.4446 -5.4397 -5.4381 -5.4322 -5.4285 -5.2917 -5.2885 -5.2835 -5.2799 -5.2778 -5.2773 -5.2720 -5.2701 -5.2664 -5.2649 -5.2587 -5.2577 -2.5723 -2.5717 -2.5615 -2.5610 -2.5435 -2.5419 -2.5363 -2.5351 -2.2758 -2.2731 -2.2524 -2.2506 -2.2212 -2.2179 -2.2106 -2.2072 -2.2024 -2.2012 -2.1945 -2.1937 -1.3884 -1.3801 -1.1724 -1.1523 -0.8531 -0.8198 -0.7941 -0.7645 -0.2685 -0.2620 -0.1124 -0.1006 0.7029 0.7410 0.8831 0.9259 1.0646 1.2705 1.4324 1.4496 1.5234 1.6435 1.7577 1.7765 1.9321 2.0133 2.0542 2.0948 2.1893 2.2366 2.2714 2.3836 2.4374 2.4528 2.5122 2.5970 2.6285 2.6668 2.7331 2.8173 2.8455 2.9647 3.0189 3.0627 3.1287 3.1882 3.2361 3.3068 3.3422 3.4114 3.4465 3.5051 3.5491 3.5984 3.6524 3.6859 6.1324 6.2657 6.3078 6.5867 6.7269 6.8840 6.9974 7.1567 7.1877 7.2763 7.3867 7.7768 7.7989 7.8540 7.9132 7.9639 8.0308 8.1050 8.1832 8.2041 8.5607 8.6197 8.6361 8.8248 8.9971 9.1063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2601 0.2155 ( 18613 PWs) bands (ev): -8.2471 -8.2460 -8.1201 -8.1164 -7.9184 -7.9061 -7.8469 -7.8330 -7.8173 -7.8109 -7.8106 -7.7819 -7.7680 -7.7440 -7.7212 -7.7070 -7.6242 -7.6111 -7.5984 -7.5826 -7.5787 -7.5433 -7.5332 -7.5251 -7.4491 -7.4438 -7.4219 -7.4128 -7.4039 -7.3824 -7.3819 -7.3742 -5.4672 -5.4650 -5.4580 -5.4543 -5.4529 -5.4491 -5.4466 -5.4452 -5.4386 -5.4375 -5.4305 -5.4274 -5.2919 -5.2886 -5.2843 -5.2797 -5.2781 -5.2777 -5.2725 -5.2701 -5.2693 -5.2672 -5.2629 -5.2606 -2.5737 -2.5720 -2.5635 -2.5627 -2.5412 -2.5393 -2.5354 -2.5340 -2.2718 -2.2702 -2.2566 -2.2559 -2.2200 -2.2157 -2.2100 -2.2075 -2.1995 -2.1966 -2.1954 -2.1945 -1.2531 -1.2448 -1.1532 -1.1172 -0.8162 -0.7992 -0.7029 -0.6777 -0.5934 -0.5854 -0.3282 -0.3228 0.9288 0.9755 1.1323 1.2142 1.2735 1.3253 1.4206 1.4577 1.4956 1.5895 1.7680 1.8647 1.8941 1.9217 1.9789 2.0138 2.1329 2.1717 2.2077 2.2997 2.3473 2.4629 2.5425 2.5956 2.6078 2.6530 2.7564 2.7946 2.8540 2.9415 3.0000 3.0446 3.0789 3.1408 3.2014 3.2252 3.3002 3.3265 3.3880 3.4487 3.4688 3.5144 3.6175 3.7222 6.2084 6.2262 6.6586 6.6987 6.7963 6.9061 7.0458 7.1474 7.3267 7.4508 7.6475 7.7630 7.7836 7.8531 7.9081 8.0712 8.0884 8.2049 8.2838 8.3675 8.4212 8.5459 8.6200 8.7296 8.8133 8.8553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2601-0.3841 ( 18609 PWs) bands (ev): -8.2043 -8.2028 -8.1450 -8.1430 -7.9181 -7.9053 -7.8679 -7.8573 -7.8206 -7.8166 -7.8080 -7.8028 -7.7664 -7.7424 -7.7421 -7.6949 -7.6166 -7.6061 -7.5948 -7.5813 -7.5789 -7.5533 -7.5395 -7.5329 -7.4500 -7.4455 -7.4146 -7.4093 -7.3957 -7.3833 -7.3659 -7.3627 -5.4689 -5.4651 -5.4566 -5.4541 -5.4534 -5.4487 -5.4472 -5.4444 -5.4386 -5.4362 -5.4313 -5.4284 -5.2918 -5.2887 -5.2835 -5.2792 -5.2780 -5.2770 -5.2722 -5.2708 -5.2692 -5.2666 -5.2609 -5.2590 -2.5763 -2.5753 -2.5630 -2.5613 -2.5433 -2.5403 -2.5363 -2.5351 -2.2763 -2.2743 -2.2561 -2.2537 -2.2177 -2.2165 -2.2126 -2.2103 -2.2047 -2.2010 -2.1934 -2.1924 -1.2620 -1.2526 -0.9541 -0.9363 -0.8749 -0.8483 -0.7728 -0.7669 -0.4780 -0.4653 -0.3176 -0.3121 0.8062 0.8603 0.9305 0.9758 1.0694 1.1721 1.4180 1.4850 1.5296 1.6782 1.7149 1.7760 1.9099 1.9793 2.0248 2.0841 2.1551 2.2337 2.2651 2.2801 2.3353 2.4260 2.5367 2.5887 2.6406 2.6939 2.7878 2.8247 2.8674 2.9587 2.9952 3.0639 3.1018 3.1492 3.1599 3.2448 3.3019 3.3106 3.4243 3.4770 3.4984 3.5721 3.7204 3.8431 6.3322 6.4255 6.6021 6.7595 6.9157 6.9614 7.0993 7.1556 7.2476 7.3772 7.6435 7.7726 7.8169 7.8600 7.9103 7.9679 8.1536 8.2107 8.3084 8.3894 8.5081 8.5766 8.7185 8.7889 8.8680 8.9182 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5202 0.1685 ( 18590 PWs) bands (ev): -8.1982 -8.1982 -8.1004 -8.1004 -7.9243 -7.9243 -7.8795 -7.8795 -7.8238 -7.8238 -7.8131 -7.8131 -7.7608 -7.7608 -7.7139 -7.7139 -7.5997 -7.5997 -7.5887 -7.5887 -7.5694 -7.5694 -7.5603 -7.5603 -7.4381 -7.4381 -7.4218 -7.4218 -7.3981 -7.3981 -7.3475 -7.3475 -5.4649 -5.4649 -5.4560 -5.4560 -5.4520 -5.4520 -5.4450 -5.4450 -5.4385 -5.4385 -5.4334 -5.4334 -5.2890 -5.2890 -5.2821 -5.2821 -5.2782 -5.2782 -5.2726 -5.2726 -5.2660 -5.2660 -5.2577 -5.2577 -2.5701 -2.5701 -2.5662 -2.5662 -2.5434 -2.5434 -2.5370 -2.5370 -2.2679 -2.2679 -2.2628 -2.2628 -2.2146 -2.2146 -2.2094 -2.2094 -2.2018 -2.2018 -2.1963 -2.1963 -1.3990 -1.3990 -1.1806 -1.1806 -0.7772 -0.7772 -0.6529 -0.6529 -0.4493 -0.4493 -0.0993 -0.0993 0.6669 0.6669 1.0271 1.0271 1.2065 1.2065 1.4547 1.4547 1.5972 1.5972 1.7226 1.7226 1.9919 1.9919 2.1041 2.1041 2.1453 2.1453 2.3461 2.3461 2.4247 2.4247 2.5000 2.5000 2.5945 2.5945 2.8489 2.8489 2.9163 2.9163 3.0847 3.0847 3.2040 3.2040 3.2671 3.2671 3.3757 3.3757 3.4038 3.4038 3.6930 3.6930 3.7692 3.7692 6.1094 6.1094 6.3089 6.3089 6.9033 6.9033 7.0077 7.0077 7.3510 7.3510 7.5507 7.5507 7.7629 7.7629 7.8380 7.8380 8.0196 8.0196 8.3163 8.3163 8.5905 8.5905 8.6922 8.6922 8.9649 8.9649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5202 0.4683 ( 18589 PWs) bands (ev): -8.1948 -8.1937 -8.1196 -8.1182 -7.9170 -7.9149 -7.8780 -7.8712 -7.8209 -7.8124 -7.8045 -7.7957 -7.7733 -7.7594 -7.7237 -7.7002 -7.6180 -7.6065 -7.5939 -7.5881 -7.5657 -7.5622 -7.5384 -7.5361 -7.4427 -7.4382 -7.4264 -7.4208 -7.3998 -7.3968 -7.3768 -7.3721 -5.4653 -5.4644 -5.4564 -5.4558 -5.4518 -5.4515 -5.4445 -5.4438 -5.4378 -5.4370 -5.4334 -5.4319 -5.2894 -5.2890 -5.2829 -5.2821 -5.2788 -5.2784 -5.2727 -5.2725 -5.2688 -5.2687 -5.2623 -5.2609 -2.5749 -2.5747 -2.5635 -2.5625 -2.5427 -2.5404 -2.5363 -2.5346 -2.2727 -2.2707 -2.2580 -2.2555 -2.2161 -2.2114 -2.2088 -2.2066 -2.2048 -2.1987 -2.1961 -2.1941 -1.2714 -1.2603 -1.0871 -1.0642 -0.8793 -0.8481 -0.7816 -0.7709 -0.5424 -0.5237 -0.3040 -0.3022 0.9340 0.9868 1.0177 1.1252 1.2333 1.3818 1.4284 1.5557 1.6190 1.6881 1.8097 1.9097 1.9281 1.9584 1.9988 2.1222 2.1889 2.1966 2.2633 2.3292 2.4138 2.4580 2.5000 2.5416 2.6215 2.7125 2.7366 2.8062 2.8930 2.9158 3.0487 3.0705 3.1085 3.1270 3.1662 3.2064 3.2438 3.3240 3.3379 3.3801 3.4219 3.4648 3.6028 3.6082 6.2804 6.3376 6.6092 6.7525 6.8285 6.9185 7.0847 7.1695 7.2003 7.3746 7.4806 7.5814 7.6957 7.7831 7.8255 7.8518 7.9172 8.1963 8.3456 8.3915 8.4404 8.5217 8.5910 8.6847 8.8155 8.8760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18640 PWs) bands (ev): -8.2228 -8.2225 -8.0692 -8.0678 -7.9566 -7.9502 -7.8804 -7.8766 -7.8280 -7.8208 -7.7969 -7.7934 -7.7381 -7.7290 -7.7221 -7.7193 -7.6205 -7.6063 -7.5915 -7.5865 -7.5735 -7.5645 -7.5498 -7.5467 -7.4572 -7.4456 -7.4209 -7.4177 -7.3940 -7.3850 -7.3755 -7.3596 -5.4645 -5.4629 -5.4597 -5.4583 -5.4511 -5.4470 -5.4451 -5.4443 -5.4411 -5.4386 -5.4345 -5.4321 -5.2898 -5.2883 -5.2838 -5.2833 -5.2795 -5.2768 -5.2741 -5.2733 -5.2659 -5.2607 -5.2590 -5.2586 -2.5679 -2.5675 -2.5627 -2.5610 -2.5475 -2.5459 -2.5417 -2.5414 -2.2662 -2.2662 -2.2527 -2.2508 -2.2326 -2.2311 -2.2170 -2.2157 -2.2011 -2.2005 -2.1968 -2.1965 -1.2343 -1.2335 -1.1569 -1.1538 -0.8553 -0.8488 -0.7732 -0.7670 -0.2790 -0.2763 -0.1960 -0.1935 0.8510 0.8597 1.0302 1.0801 1.2618 1.3017 1.5252 1.5446 1.7076 1.7119 1.8394 1.8516 1.9394 1.9698 2.0626 2.0749 2.1642 2.1696 2.2485 2.2925 2.3600 2.3886 2.5163 2.5182 2.5466 2.5932 2.6934 2.7269 2.7705 2.8120 2.9073 2.9196 3.0058 3.0339 3.1082 3.1121 3.1838 3.1954 3.3207 3.3795 3.5021 3.5074 3.5598 3.5701 6.2580 6.2860 6.4669 6.5254 6.8331 6.9541 7.2270 7.2573 7.3635 7.3975 7.5394 7.5530 7.7806 7.8164 8.0060 8.0335 8.2223 8.2573 8.3482 8.3742 8.5595 8.5911 8.7143 8.7398 8.8790 8.9143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2998 ( 18638 PWs) bands (ev): -8.1780 -8.1747 -8.0905 -8.0882 -7.9479 -7.9396 -7.8977 -7.8764 -7.8381 -7.8334 -7.8157 -7.8024 -7.7570 -7.7424 -7.7378 -7.7310 -7.6205 -7.6021 -7.5971 -7.5775 -7.5677 -7.5579 -7.5450 -7.5317 -7.4573 -7.4460 -7.4221 -7.4166 -7.3925 -7.3822 -7.3738 -7.3644 -5.4647 -5.4639 -5.4590 -5.4578 -5.4508 -5.4477 -5.4450 -5.4444 -5.4404 -5.4372 -5.4334 -5.4310 -5.2899 -5.2885 -5.2836 -5.2834 -5.2796 -5.2764 -5.2738 -5.2736 -5.2668 -5.2619 -5.2613 -5.2599 -2.5767 -2.5751 -2.5674 -2.5657 -2.5453 -2.5420 -2.5397 -2.5395 -2.2755 -2.2736 -2.2617 -2.2612 -2.2287 -2.2260 -2.2148 -2.2129 -2.2000 -2.1988 -2.1965 -2.1953 -1.1057 -1.1031 -0.9715 -0.9597 -0.8243 -0.8212 -0.7375 -0.7318 -0.4005 -0.3885 -0.3250 -0.3173 0.8959 0.9308 1.0318 1.0499 1.1846 1.2543 1.3478 1.4042 1.5724 1.6011 1.6893 1.7522 1.8163 1.8372 1.9819 2.0676 2.0946 2.1274 2.1801 2.2084 2.2442 2.2998 2.4601 2.4992 2.5426 2.5797 2.6921 2.7791 2.8471 2.8878 2.9636 3.0130 3.0871 3.1099 3.1432 3.2161 3.3300 3.3678 3.4436 3.5000 3.5333 3.5775 3.6817 3.7155 6.4559 6.5515 6.6928 6.8397 6.8891 6.9797 7.0325 7.0986 7.2417 7.2872 7.4534 7.5500 7.8313 7.8504 7.9764 8.1063 8.1799 8.2354 8.3650 8.4379 8.5304 8.5894 8.8565 8.8785 8.9203 8.9947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2601-0.0843 ( 18621 PWs) bands (ev): -8.1823 -8.1814 -8.0580 -8.0555 -7.9505 -7.9399 -7.8816 -7.8778 -7.8375 -7.8290 -7.8195 -7.8132 -7.7534 -7.7429 -7.7394 -7.7262 -7.6187 -7.6108 -7.5965 -7.5892 -7.5695 -7.5654 -7.5533 -7.5501 -7.4539 -7.4453 -7.4304 -7.4192 -7.3959 -7.3944 -7.3692 -7.3609 -5.4648 -5.4629 -5.4612 -5.4583 -5.4514 -5.4478 -5.4463 -5.4433 -5.4397 -5.4380 -5.4342 -5.4315 -5.2895 -5.2878 -5.2855 -5.2825 -5.2803 -5.2776 -5.2761 -5.2736 -5.2648 -5.2627 -5.2592 -5.2580 -2.5721 -2.5716 -2.5634 -2.5626 -2.5482 -2.5467 -2.5441 -2.5437 -2.2753 -2.2728 -2.2597 -2.2584 -2.2271 -2.2255 -2.2147 -2.2127 -2.2026 -2.2005 -2.1989 -2.1982 -1.2127 -1.2069 -1.1316 -1.1186 -0.8632 -0.8574 -0.8217 -0.8107 -0.2503 -0.2337 -0.1467 -0.1292 0.8921 0.8985 1.0517 1.0807 1.1653 1.2335 1.4371 1.4743 1.5718 1.5964 1.8023 1.9137 1.9947 2.0175 2.0357 2.1108 2.1694 2.1897 2.2687 2.3048 2.4054 2.4658 2.4969 2.5330 2.6094 2.6604 2.6884 2.7189 2.8147 2.8518 2.8819 2.9185 3.0299 3.0616 3.1651 3.1962 3.2455 3.2649 3.3068 3.3155 3.4668 3.5152 3.5516 3.5821 6.3008 6.3653 6.4881 6.5998 6.7949 6.8941 7.1066 7.2122 7.3385 7.4181 7.5261 7.5681 7.6516 7.6771 7.8412 7.9907 8.0516 8.1314 8.2616 8.2824 8.4541 8.5566 8.7098 8.7855 8.9880 9.0282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2601 0.2155 ( 18624 PWs) bands (ev): -8.1683 -8.1654 -8.0751 -8.0705 -7.9490 -7.9400 -7.8917 -7.8759 -7.8419 -7.8323 -7.8187 -7.8157 -7.7485 -7.7363 -7.7236 -7.7171 -7.6235 -7.6110 -7.5925 -7.5861 -7.5789 -7.5547 -7.5483 -7.5407 -7.4527 -7.4459 -7.4257 -7.4189 -7.4068 -7.4007 -7.3865 -7.3740 -5.4654 -5.4638 -5.4605 -5.4585 -5.4508 -5.4477 -5.4463 -5.4428 -5.4393 -5.4374 -5.4333 -5.4304 -5.2895 -5.2880 -5.2855 -5.2826 -5.2807 -5.2778 -5.2755 -5.2734 -5.2677 -5.2652 -5.2623 -5.2609 -2.5751 -2.5737 -2.5634 -2.5625 -2.5477 -2.5465 -2.5415 -2.5406 -2.2738 -2.2722 -2.2610 -2.2603 -2.2262 -2.2241 -2.2130 -2.2107 -2.2017 -2.2006 -2.1976 -2.1971 -1.1196 -1.1155 -1.0991 -1.0795 -0.8590 -0.8543 -0.7761 -0.7640 -0.4078 -0.3936 -0.3035 -0.2901 0.9693 0.9966 1.1740 1.2187 1.3862 1.4328 1.5483 1.5989 1.6412 1.6996 1.7529 1.8672 1.9198 1.9821 2.0097 2.0596 2.1004 2.1271 2.1577 2.2108 2.2753 2.3733 2.3992 2.4347 2.5638 2.6329 2.6487 2.6825 2.7242 2.8042 2.8567 2.9007 2.9614 3.0104 3.0417 3.1149 3.2344 3.2819 3.3402 3.3557 3.4699 3.5342 3.6128 3.6852 6.4440 6.5114 6.7245 6.8251 6.8867 6.9479 7.0412 7.0937 7.1517 7.2580 7.4572 7.5721 7.8011 7.8686 8.0132 8.0759 8.1632 8.2189 8.2539 8.3855 8.5003 8.5581 8.6737 8.7037 8.8856 8.9434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2601-0.3841 ( 18620 PWs) bands (ev): -8.1325 -8.1315 -8.0880 -8.0843 -7.9372 -7.9294 -7.8976 -7.8755 -7.8521 -7.8424 -7.8295 -7.8163 -7.7697 -7.7555 -7.7496 -7.7333 -7.6196 -7.6079 -7.5971 -7.5817 -7.5684 -7.5592 -7.5524 -7.5379 -7.4553 -7.4475 -7.4283 -7.4165 -7.4007 -7.3990 -7.3703 -7.3587 -5.4653 -5.4639 -5.4605 -5.4578 -5.4512 -5.4479 -5.4466 -5.4431 -5.4386 -5.4372 -5.4337 -5.4302 -5.2897 -5.2878 -5.2854 -5.2826 -5.2805 -5.2776 -5.2759 -5.2738 -5.2667 -5.2651 -5.2604 -5.2589 -2.5776 -2.5755 -2.5678 -2.5676 -2.5472 -2.5454 -2.5419 -2.5411 -2.2814 -2.2788 -2.2643 -2.2626 -2.2273 -2.2248 -2.2139 -2.2115 -2.2034 -2.2009 -2.1954 -2.1946 -1.1003 -1.0947 -0.9287 -0.9183 -0.8598 -0.8579 -0.7777 -0.7718 -0.3807 -0.3696 -0.2992 -0.2956 0.8967 0.9258 1.0388 1.0707 1.1079 1.1833 1.3640 1.4124 1.5217 1.5738 1.7447 1.8143 1.8999 1.9405 2.0468 2.1015 2.1190 2.1700 2.2402 2.2665 2.3369 2.4414 2.4537 2.5137 2.5708 2.6247 2.6691 2.7635 2.8432 2.9194 2.9732 3.0117 3.0601 3.0996 3.1824 3.2376 3.2764 3.2922 3.3332 3.4190 3.4638 3.5193 3.6095 3.6664 6.4702 6.5699 6.6469 6.7393 6.8732 6.9711 7.0452 7.0781 7.2683 7.4039 7.4833 7.5689 7.6932 7.8480 7.9228 8.0824 8.1375 8.2387 8.3389 8.4157 8.5369 8.5801 8.7244 8.7809 8.8595 8.9342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5202 0.1685 ( 18616 PWs) bands (ev): -8.1225 -8.1225 -8.0560 -8.0539 -7.9254 -7.9229 -7.8984 -7.8921 -7.8644 -7.8559 -7.8390 -7.8279 -7.7647 -7.7645 -7.7378 -7.7360 -7.6158 -7.6147 -7.6023 -7.5924 -7.5667 -7.5646 -7.5590 -7.5533 -7.4512 -7.4464 -7.4301 -7.4287 -7.3987 -7.3926 -7.3729 -7.3599 -5.4654 -5.4635 -5.4612 -5.4595 -5.4505 -5.4496 -5.4457 -5.4437 -5.4388 -5.4368 -5.4332 -5.4316 -5.2898 -5.2877 -5.2859 -5.2806 -5.2798 -5.2794 -5.2775 -5.2761 -5.2650 -5.2627 -5.2592 -5.2580 -2.5738 -2.5737 -2.5678 -2.5670 -2.5482 -2.5468 -2.5459 -2.5458 -2.2746 -2.2739 -2.2722 -2.2705 -2.2222 -2.2218 -2.2119 -2.2106 -2.2052 -2.2025 -2.2005 -2.1992 -1.1905 -1.1903 -1.1203 -1.1161 -0.8365 -0.8330 -0.8122 -0.8002 -0.2892 -0.2875 -0.1077 -0.1058 0.8811 0.8828 1.0362 1.0380 1.1743 1.2594 1.4861 1.5161 1.6520 1.6746 1.8402 1.8750 1.9341 2.0214 2.0326 2.0410 2.1988 2.2122 2.2479 2.2907 2.3745 2.4150 2.4721 2.5027 2.6096 2.6215 2.7032 2.7148 2.7786 2.7909 2.8813 2.8854 2.9868 3.0301 3.1903 3.2127 3.3101 3.3266 3.3789 3.4353 3.5549 3.5587 3.6496 3.6541 6.3592 6.4102 6.4670 6.5190 6.8254 6.8771 6.9775 7.0126 7.2011 7.3422 7.4880 7.5816 7.7795 7.8067 7.9429 7.9793 8.0796 8.1159 8.2756 8.3387 8.4973 8.5207 8.7126 8.7443 8.8246 8.8567 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5202 0.4683 ( 18621 PWs) bands (ev): -8.1230 -8.1213 -8.0676 -8.0640 -7.9337 -7.9263 -7.8946 -7.8874 -7.8562 -7.8464 -7.8381 -7.8245 -7.7607 -7.7508 -7.7349 -7.7159 -7.6201 -7.6156 -7.6030 -7.5937 -7.5678 -7.5620 -7.5524 -7.5449 -7.4521 -7.4452 -7.4303 -7.4287 -7.4088 -7.4010 -7.3865 -7.3794 -5.4659 -5.4635 -5.4616 -5.4597 -5.4502 -5.4491 -5.4454 -5.4432 -5.4387 -5.4363 -5.4325 -5.4307 -5.2900 -5.2877 -5.2862 -5.2808 -5.2802 -5.2793 -5.2780 -5.2761 -5.2674 -5.2652 -5.2631 -5.2608 -2.5750 -2.5741 -2.5670 -2.5651 -2.5485 -2.5474 -2.5440 -2.5429 -2.2785 -2.2770 -2.2645 -2.2618 -2.2234 -2.2224 -2.2111 -2.2098 -2.2050 -2.2023 -2.1987 -2.1977 -1.1325 -1.1207 -1.0358 -1.0288 -0.8910 -0.8820 -0.8208 -0.8110 -0.3895 -0.3768 -0.2848 -0.2759 0.9978 1.0356 1.1272 1.1976 1.3805 1.4056 1.5301 1.5826 1.6891 1.7545 1.8108 1.8619 1.9109 1.9876 2.0370 2.0800 2.1295 2.1623 2.2633 2.3244 2.3390 2.3911 2.4632 2.5138 2.5725 2.6344 2.6902 2.7135 2.7540 2.8098 2.8635 2.9216 2.9453 3.0192 3.0518 3.1187 3.1693 3.2476 3.3000 3.3357 3.3765 3.4134 3.5215 3.5443 6.4703 6.5559 6.7004 6.7427 6.8140 6.9545 7.0663 7.1075 7.2905 7.3146 7.4887 7.5571 7.6787 7.8451 7.9430 8.0096 8.1148 8.1738 8.2582 8.2984 8.3851 8.4397 8.6609 8.7208 8.8078 8.8281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8007 ev ! total energy = -1030.25599295 Ry Harris-Foulkes estimate = -1030.25599296 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -428.30233606 Ry hartree contribution = 299.92116055 Ry xc contribution = -349.27681668 Ry ewald contribution = -552.59800077 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 25 iterations Writing output data file Tl2ZnI4.save init_run : 12.08s CPU 7.15s WALL ( 1 calls) electrons : 627.28s CPU 438.42s WALL ( 1 calls) Called by init_run: wfcinit : 9.64s CPU 5.50s WALL ( 1 calls) potinit : 0.29s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 474.08s CPU 357.94s WALL ( 26 calls) sum_band : 129.58s CPU 67.64s WALL ( 26 calls) v_of_rho : 0.94s CPU 0.49s WALL ( 26 calls) v_h : 0.06s CPU 0.04s WALL ( 26 calls) v_xc : 0.88s CPU 0.45s WALL ( 26 calls) newd : 21.10s CPU 11.30s WALL ( 26 calls) mix_rho : 1.14s CPU 0.60s WALL ( 26 calls) Called by c_bands: init_us_2 : 1.68s CPU 0.93s WALL ( 742 calls) cegterg : 446.02s CPU 343.36s WALL ( 364 calls) Called by sum_band: sum_band:bec : 20.54s CPU 10.42s WALL ( 364 calls) addusdens : 8.22s CPU 4.90s WALL ( 26 calls) Called by *egterg: h_psi : 313.62s CPU 215.85s WALL ( 1452 calls) s_psi : 29.13s CPU 25.21s WALL ( 1452 calls) g_psi : 0.24s CPU 0.27s WALL ( 1074 calls) cdiaghg : 68.12s CPU 67.80s WALL ( 1424 calls) cegterg:over : 13.12s CPU 12.98s WALL ( 1074 calls) cegterg:upda : 9.74s CPU 9.63s WALL ( 1074 calls) cegterg:last : 4.86s CPU 4.86s WALL ( 378 calls) cdiaghg:chol : 2.69s CPU 2.80s WALL ( 1424 calls) cdiaghg:inve : 2.24s CPU 2.16s WALL ( 1424 calls) cdiaghg:para : 4.70s CPU 4.86s WALL ( 2848 calls) Called by h_psi: h_psi:vloc : 255.54s CPU 170.92s WALL ( 1452 calls) h_psi:vnl : 57.38s CPU 44.39s WALL ( 1452 calls) add_vuspsi : 29.40s CPU 23.04s WALL ( 1452 calls) General routines calbec : 48.71s CPU 31.89s WALL ( 1816 calls) fft : 3.08s CPU 1.68s WALL ( 800 calls) ffts : 0.40s CPU 0.22s WALL ( 208 calls) fftw : 312.67s CPU 198.41s WALL ( 660848 calls) interpolate : 1.21s CPU 0.64s WALL ( 208 calls) Parallel routines fft_scatter : 225.30s CPU 150.27s WALL ( 661856 calls) PWSCF : 10m51.44s CPU 7m42.43s WALL This run was terminated on: 6:13:54 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=