Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:25: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 152 125 33 9818 7275 991 Max 153 126 35 9823 7299 995 Sum 5503 4509 1191 353571 262231 35759 bravais-lattice index = 14 lattice parameter (alat) = 14.6888 a.u. unit-cell volume = 5492.6738 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 196.00 number of Kohn-Sham states= 236 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 244.0000 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)= 14.688840 celldm(2)= 1.311077 celldm(3)= 1.321883 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 1.311077 0.000000 ) a(3) = ( 0.000000 0.000000 1.321883 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.762732 -0.000000 ) b(3) = ( 0.000000 0.000000 0.756496 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Fe 8.00 55.84500 Fe( 1.00) Br 7.00 79.90400 Br( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.6555384 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6609417 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.6555384 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6609417 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 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 0.2521655), wk = 0.0740741 k( 3) = ( 0.0000000 0.2542439 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2542439 0.2521655), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2521655), wk = 0.1481481 k( 7) = ( 0.3333333 0.2542439 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2542439 0.2521655), wk = 0.1481481 k( 9) = ( 0.0000000 0.2542439 -0.2521655), wk = 0.0740741 k( 10) = ( -0.3333333 0.2542439 -0.2521655), wk = 0.1481481 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 = 0.0740741 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 = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 353571 G-vectors FFT dimensions: ( 75, 96, 100) Smooth grid: 262231 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.63 Mb ( 1842, 236) NL pseudopotentials 6.97 Mb ( 921, 496) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.07 Mb ( 9823) G-vector shells 0.04 Mb ( 4898) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.53 Mb ( 1842, 944) Each subspace H/S matrix 0.85 Mb ( 236, 236) Each matrix 3.57 Mb ( 496, 2, 236) Arrays for rho mixing 2.64 Mb ( 21600, 8) Initial potential from superposition of free atoms starting charge 195.98954, renormalised to 196.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.9 total cpu time spent up to now is 74.5 secs total energy = -1188.47194979 Ry Harris-Foulkes estimate = -1188.75259723 Ry estimated scf accuracy < 0.56282129 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 3.8 total cpu time spent up to now is 111.8 secs total energy = -1188.54412649 Ry Harris-Foulkes estimate = -1188.67760061 Ry estimated scf accuracy < 0.25711394 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 5.0 total cpu time spent up to now is 157.2 secs total energy = -1187.37518297 Ry Harris-Foulkes estimate = -1189.17287325 Ry estimated scf accuracy < 213.14344442 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 4.0 total cpu time spent up to now is 197.1 secs total energy = -1188.56984488 Ry Harris-Foulkes estimate = -1188.62989181 Ry estimated scf accuracy < 0.28190875 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 224.3 secs total energy = -1188.55216377 Ry Harris-Foulkes estimate = -1188.67303209 Ry estimated scf accuracy < 1.02272358 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 3.0 total cpu time spent up to now is 256.5 secs total energy = -1188.44267276 Ry Harris-Foulkes estimate = -1188.74952732 Ry estimated scf accuracy < 19.19450804 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 3.0 total cpu time spent up to now is 288.3 secs total energy = -1188.61457279 Ry Harris-Foulkes estimate = -1188.62091721 Ry estimated scf accuracy < 0.06636094 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 312.6 secs total energy = -1188.61721285 Ry Harris-Foulkes estimate = -1188.61821726 Ry estimated scf accuracy < 0.02087972 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-05, avg # of iterations = 1.0 total cpu time spent up to now is 337.4 secs total energy = -1188.61762920 Ry Harris-Foulkes estimate = -1188.61776952 Ry estimated scf accuracy < 0.01002671 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 361.9 secs total energy = -1188.61763797 Ry Harris-Foulkes estimate = -1188.61768304 Ry estimated scf accuracy < 0.00532357 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-06, avg # of iterations = 1.0 total cpu time spent up to now is 386.1 secs total energy = -1188.61763334 Ry Harris-Foulkes estimate = -1188.61765027 Ry estimated scf accuracy < 0.00227799 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 1.0 total cpu time spent up to now is 410.6 secs total energy = -1188.61761761 Ry Harris-Foulkes estimate = -1188.61763763 Ry estimated scf accuracy < 0.00091224 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-07, avg # of iterations = 2.0 total cpu time spent up to now is 436.5 secs total energy = -1188.61762839 Ry Harris-Foulkes estimate = -1188.61762947 Ry estimated scf accuracy < 0.00000796 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 3.3 total cpu time spent up to now is 465.2 secs total energy = -1188.61762924 Ry Harris-Foulkes estimate = -1188.61762975 Ry estimated scf accuracy < 0.00000209 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.1 total cpu time spent up to now is 491.0 secs total energy = -1188.61762948 Ry Harris-Foulkes estimate = -1188.61762952 Ry estimated scf accuracy < 0.00000041 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 1.1 total cpu time spent up to now is 515.4 secs total energy = -1188.61762948 Ry Harris-Foulkes estimate = -1188.61762953 Ry estimated scf accuracy < 0.00000045 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.0 total cpu time spent up to now is 541.4 secs total energy = -1188.61762950 Ry Harris-Foulkes estimate = -1188.61762951 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 2.0 total cpu time spent up to now is 567.4 secs total energy = -1188.61762951 Ry Harris-Foulkes estimate = -1188.61762951 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-11, avg # of iterations = 1.0 total cpu time spent up to now is 591.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32777 PWs) bands (ev): -11.8309 -11.8309 -11.6445 -11.6445 -11.6434 -11.6434 -11.5794 -11.5794 -11.5268 -11.5268 -11.5172 -11.5172 -11.4906 -11.4906 -11.4770 -11.4770 -11.4423 -11.4423 -11.4065 -11.4065 -11.4041 -11.4041 -11.4016 -11.4016 -11.3801 -11.3801 -11.3756 -11.3756 -11.3726 -11.3726 -11.3548 -11.3548 -8.7124 -8.7124 -8.7103 -8.7103 -8.7062 -8.7062 -8.7061 -8.7061 -8.6991 -8.6991 -8.6981 -8.6981 -8.6900 -8.6900 -8.6894 -8.6894 -6.5376 -6.5376 -6.5309 -6.5309 -6.5291 -6.5291 -6.5276 -6.5276 -6.5239 -6.5239 -6.5213 -6.5213 -6.5204 -6.5204 -6.5167 -6.5167 -6.5130 -6.5130 -6.5062 -6.5062 -6.5039 -6.5039 -6.5008 -6.5008 -2.4621 -2.4621 -2.4088 -2.4088 -2.1321 -2.1321 -2.0205 -2.0205 -1.5343 -1.5343 -1.2619 -1.2619 -1.1608 -1.1608 -1.1372 -1.1372 -0.8152 -0.8152 -0.7473 -0.7473 -0.7208 -0.7208 -0.6099 -0.6099 -0.5310 -0.5310 -0.4686 -0.4686 -0.4629 -0.4629 -0.4235 -0.4235 -0.3676 -0.3676 -0.3583 -0.3583 -0.2313 -0.2313 -0.2297 -0.2297 -0.1397 -0.1397 -0.1392 -0.1392 -0.1350 -0.1350 -0.0296 -0.0296 0.0058 0.0058 0.0795 0.0795 0.1978 0.1978 0.2234 0.2234 0.2495 0.2495 0.3823 0.3823 0.3850 0.3850 0.4320 0.4320 0.4573 0.4573 0.5174 0.5174 0.5287 0.5287 0.5805 0.5805 0.7729 0.7729 0.7928 0.7928 0.8174 0.8174 0.8401 0.8401 0.9675 0.9675 1.0731 1.0731 1.1307 1.1307 1.1368 1.1368 1.2804 1.2804 1.3183 1.3183 1.3878 1.3878 1.4012 1.4012 1.5021 1.5021 1.5232 1.5232 1.6539 1.6539 1.6597 1.6597 2.5273 2.5273 2.6378 2.6378 2.6914 2.6914 2.7085 2.7085 2.8181 2.8181 2.8194 2.8194 2.8242 2.8242 2.9849 2.9849 3.0515 3.0515 3.1461 3.1461 3.2100 3.2100 3.2697 3.2697 3.2858 3.2858 3.3061 3.3061 3.3166 3.3166 3.3518 3.3518 3.4098 3.4098 3.4175 3.4175 3.4590 3.4590 3.4863 3.4863 5.8013 5.8013 5.8810 5.8810 6.2261 6.2261 6.3918 6.3918 6.8141 6.8141 6.9104 6.9104 7.1770 7.1770 7.3263 7.3263 7.3619 7.3619 7.6395 7.6428 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 0.9999 0.9999 0.9284 0.9284 0.1059 0.1059 0.0015 0.0015 0.0004 0.0004 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2522 ( 32836 PWs) bands (ev): -11.7977 -11.7977 -11.7130 -11.7130 -11.6292 -11.6292 -11.5977 -11.5977 -11.5214 -11.5214 -11.4937 -11.4937 -11.4796 -11.4796 -11.4579 -11.4579 -11.4570 -11.4570 -11.4125 -11.4125 -11.4002 -11.4002 -11.3975 -11.3975 -11.3772 -11.3772 -11.3756 -11.3756 -11.3721 -11.3721 -11.3650 -11.3650 -8.7106 -8.7106 -8.7099 -8.7099 -8.7061 -8.7061 -8.7049 -8.7049 -8.6991 -8.6991 -8.6972 -8.6972 -8.6926 -8.6926 -8.6913 -8.6913 -6.5341 -6.5341 -6.5308 -6.5308 -6.5279 -6.5279 -6.5274 -6.5274 -6.5214 -6.5214 -6.5200 -6.5200 -6.5195 -6.5195 -6.5173 -6.5173 -6.5150 -6.5150 -6.5097 -6.5097 -6.5054 -6.5054 -6.5032 -6.5032 -2.4453 -2.4453 -2.4185 -2.4185 -2.1153 -2.1153 -2.0637 -2.0637 -1.4600 -1.4600 -1.2812 -1.2812 -1.1638 -1.1638 -1.1069 -1.1069 -0.7689 -0.7689 -0.7496 -0.7496 -0.7282 -0.7282 -0.6059 -0.6059 -0.5411 -0.5411 -0.5026 -0.5026 -0.4599 -0.4599 -0.4128 -0.4128 -0.3659 -0.3659 -0.3438 -0.3438 -0.3025 -0.3025 -0.2776 -0.2776 -0.2015 -0.2015 -0.1621 -0.1621 -0.1173 -0.1173 -0.0716 -0.0716 -0.0395 -0.0395 0.0006 0.0006 0.1412 0.1412 0.2242 0.2242 0.2670 0.2670 0.2820 0.2820 0.3490 0.3490 0.4266 0.4266 0.5618 0.5618 0.6075 0.6075 0.6419 0.6419 0.7202 0.7202 0.7728 0.7728 0.8674 0.8674 0.8850 0.8850 0.9332 0.9332 1.0223 1.0223 1.0596 1.0596 1.0863 1.0863 1.1652 1.1652 1.2576 1.2576 1.3000 1.3000 1.3404 1.3404 1.3612 1.3612 1.4594 1.4594 1.5174 1.5174 1.5525 1.5525 1.6003 1.6003 2.6337 2.6337 2.6818 2.6818 2.7040 2.7040 2.7106 2.7106 2.7928 2.7928 2.8029 2.8029 2.8119 2.8119 2.8797 2.8797 3.1031 3.1031 3.2231 3.2231 3.2282 3.2282 3.2605 3.2605 3.2850 3.2850 3.2992 3.2992 3.3238 3.3238 3.3672 3.3672 3.4099 3.4099 3.4126 3.4126 3.4441 3.4441 3.4631 3.4631 5.8051 5.8051 5.8719 5.8719 6.2146 6.2146 6.3124 6.3124 6.7972 6.7972 6.9269 6.9269 7.1429 7.1429 7.2193 7.2193 7.4201 7.4201 7.5060 7.5061 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 0.9967 0.9967 0.0435 0.0435 0.0302 0.0302 0.0029 0.0029 0.0005 0.0005 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.0000 ( 32832 PWs) bands (ev): -11.7983 -11.7983 -11.7153 -11.7153 -11.6268 -11.6268 -11.5965 -11.5965 -11.5073 -11.5073 -11.4876 -11.4876 -11.4753 -11.4753 -11.4738 -11.4738 -11.4465 -11.4465 -11.4207 -11.4207 -11.4091 -11.4091 -11.4029 -11.4029 -11.4028 -11.4028 -11.3951 -11.3951 -11.3474 -11.3474 -11.3421 -11.3421 -8.7116 -8.7116 -8.7115 -8.7115 -8.7070 -8.7070 -8.7069 -8.7069 -8.6988 -8.6988 -8.6980 -8.6980 -8.6900 -8.6900 -8.6875 -8.6875 -6.5370 -6.5370 -6.5320 -6.5320 -6.5295 -6.5295 -6.5291 -6.5291 -6.5253 -6.5253 -6.5223 -6.5223 -6.5192 -6.5192 -6.5177 -6.5177 -6.5092 -6.5092 -6.5059 -6.5059 -6.5034 -6.5034 -6.5005 -6.5005 -2.3678 -2.3678 -2.3219 -2.3219 -2.1760 -2.1760 -2.1465 -2.1465 -1.4976 -1.4976 -1.3521 -1.3521 -1.2999 -1.2999 -1.2875 -1.2875 -0.7023 -0.7023 -0.6518 -0.6518 -0.6100 -0.6100 -0.6096 -0.6096 -0.5268 -0.5268 -0.4988 -0.4988 -0.4606 -0.4606 -0.4287 -0.4287 -0.3749 -0.3749 -0.3352 -0.3352 -0.1941 -0.1941 -0.1757 -0.1757 -0.1424 -0.1424 -0.1228 -0.1228 -0.0742 -0.0742 -0.0351 -0.0351 -0.0239 -0.0239 0.1025 0.1025 0.1236 0.1236 0.1781 0.1781 0.2962 0.2962 0.3379 0.3379 0.4524 0.4524 0.4612 0.4612 0.4734 0.4734 0.5122 0.5122 0.6019 0.6019 0.6091 0.6091 0.6530 0.6530 0.7283 0.7283 0.8667 0.8667 0.9284 0.9284 0.9694 0.9694 1.0253 1.0253 1.0393 1.0393 1.1400 1.1400 1.2010 1.2010 1.3006 1.3006 1.3979 1.3979 1.4335 1.4335 1.4750 1.4750 1.5241 1.5241 1.6375 1.6375 1.7033 1.7033 2.5842 2.5842 2.6293 2.6293 2.6678 2.6678 2.7032 2.7032 2.7949 2.7949 2.8086 2.8086 2.8947 2.8947 2.9005 2.9005 3.1697 3.1697 3.2132 3.2132 3.2274 3.2274 3.2406 3.2406 3.2591 3.2591 3.2741 3.2741 3.3189 3.3189 3.3477 3.3477 3.3683 3.3683 3.4142 3.4142 3.4302 3.4302 3.4563 3.4563 5.7357 5.7357 6.0138 6.0138 6.1989 6.1989 6.3640 6.3640 6.7668 6.7668 6.9758 6.9758 7.2017 7.2017 7.2464 7.2464 7.4878 7.4882 7.6338 7.6341 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 0.6959 0.6959 0.0859 0.0859 0.0320 0.0320 0.0124 0.0124 0.0032 0.0032 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542 0.2522 ( 32783 PWs) bands (ev): -11.7678 -11.7678 -11.7004 -11.7004 -11.6799 -11.6799 -11.6344 -11.6344 -11.4846 -11.4846 -11.4803 -11.4803 -11.4672 -11.4672 -11.4575 -11.4575 -11.4451 -11.4451 -11.4205 -11.4205 -11.4112 -11.4112 -11.4085 -11.4085 -11.3984 -11.3984 -11.3951 -11.3951 -11.3496 -11.3496 -11.3468 -11.3468 -8.7113 -8.7113 -8.7098 -8.7098 -8.7068 -8.7068 -8.7049 -8.7049 -8.6994 -8.6994 -8.6981 -8.6981 -8.6922 -8.6922 -8.6887 -8.6887 -6.5355 -6.5355 -6.5304 -6.5304 -6.5277 -6.5277 -6.5263 -6.5263 -6.5243 -6.5243 -6.5216 -6.5216 -6.5200 -6.5200 -6.5185 -6.5185 -6.5104 -6.5104 -6.5087 -6.5087 -6.5063 -6.5063 -6.5015 -6.5015 -2.3663 -2.3663 -2.3404 -2.3404 -2.1664 -2.1664 -2.1470 -2.1470 -1.4600 -1.4600 -1.3830 -1.3830 -1.2399 -1.2399 -1.2161 -1.2161 -0.7306 -0.7306 -0.7043 -0.7043 -0.6645 -0.6645 -0.6016 -0.6016 -0.5341 -0.5341 -0.5129 -0.5129 -0.4750 -0.4750 -0.4163 -0.4163 -0.3881 -0.3881 -0.3236 -0.3236 -0.2391 -0.2391 -0.1688 -0.1688 -0.1575 -0.1575 -0.1182 -0.1182 -0.0941 -0.0941 -0.0366 -0.0366 0.0209 0.0209 0.0548 0.0548 0.0921 0.0921 0.1181 0.1181 0.2382 0.2382 0.2974 0.2974 0.3788 0.3788 0.4428 0.4428 0.4976 0.4976 0.5382 0.5382 0.5710 0.5710 0.6649 0.6649 0.8398 0.8398 0.8549 0.8549 0.9030 0.9030 0.9280 0.9280 1.0015 1.0015 1.0611 1.0611 1.1438 1.1438 1.1957 1.1957 1.2198 1.2198 1.3105 1.3105 1.3542 1.3542 1.3890 1.3890 1.4214 1.4214 1.4827 1.4827 1.5648 1.5648 1.6235 1.6235 2.6141 2.6141 2.6645 2.6645 2.6926 2.6926 2.6965 2.6965 2.7630 2.7630 2.7786 2.7786 2.8774 2.8774 2.8871 2.8871 3.1867 3.1867 3.1932 3.1932 3.2301 3.2301 3.2401 3.2401 3.2723 3.2723 3.2997 3.2997 3.3376 3.3376 3.3585 3.3585 3.3901 3.3901 3.4120 3.4120 3.4390 3.4390 3.4637 3.4637 5.7313 5.7313 6.0130 6.0130 6.1375 6.1375 6.3600 6.3600 6.7662 6.7662 6.9313 6.9313 7.1271 7.1271 7.1915 7.1915 7.4144 7.4144 7.6434 7.6435 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 0.3963 0.3963 0.2891 0.2891 0.0263 0.0263 0.0128 0.0128 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32815 PWs) bands (ev): -11.7801 -11.7801 -11.6790 -11.6790 -11.6181 -11.6181 -11.5814 -11.5814 -11.5030 -11.5030 -11.4896 -11.4896 -11.4894 -11.4894 -11.4623 -11.4623 -11.4600 -11.4600 -11.4326 -11.4326 -11.4313 -11.4313 -11.4255 -11.4255 -11.3830 -11.3830 -11.3812 -11.3812 -11.3732 -11.3732 -11.3691 -11.3691 -8.7117 -8.7117 -8.7094 -8.7094 -8.7074 -8.7074 -8.7052 -8.7052 -8.6998 -8.6998 -8.6977 -8.6977 -8.6909 -8.6909 -8.6901 -8.6901 -6.5354 -6.5354 -6.5311 -6.5311 -6.5293 -6.5293 -6.5241 -6.5241 -6.5240 -6.5240 -6.5223 -6.5223 -6.5189 -6.5189 -6.5179 -6.5179 -6.5131 -6.5131 -6.5092 -6.5092 -6.5037 -6.5037 -6.5021 -6.5021 -2.3991 -2.3991 -2.2679 -2.2679 -2.2225 -2.2225 -2.0781 -2.0781 -1.4412 -1.4412 -1.3028 -1.3028 -1.1644 -1.1644 -1.1556 -1.1556 -0.7536 -0.7536 -0.7084 -0.7084 -0.6614 -0.6614 -0.5993 -0.5993 -0.5158 -0.5158 -0.4908 -0.4908 -0.4517 -0.4517 -0.3946 -0.3946 -0.3465 -0.3465 -0.3334 -0.3334 -0.2832 -0.2832 -0.2376 -0.2376 -0.2027 -0.2027 -0.1148 -0.1148 -0.0565 -0.0565 0.0479 0.0479 0.0962 0.0962 0.1360 0.1360 0.1783 0.1783 0.2270 0.2270 0.2547 0.2547 0.3293 0.3293 0.3503 0.3503 0.3667 0.3667 0.5055 0.5055 0.5196 0.5196 0.5984 0.5984 0.6536 0.6536 0.7176 0.7176 0.7693 0.7693 0.8090 0.8090 0.9131 0.9131 0.9576 0.9576 1.0220 1.0220 1.0875 1.0875 1.1237 1.1237 1.1900 1.1900 1.2399 1.2399 1.2617 1.2617 1.3007 1.3007 1.3380 1.3380 1.3884 1.3884 1.5657 1.5657 1.6235 1.6235 2.6350 2.6350 2.7153 2.7153 2.7293 2.7293 2.7464 2.7464 2.7603 2.7603 2.7735 2.7735 2.8198 2.8198 2.8516 2.8516 3.1192 3.1192 3.1518 3.1518 3.1563 3.1563 3.1817 3.1817 3.2094 3.2094 3.2556 3.2556 3.3233 3.3233 3.3625 3.3625 3.4063 3.4063 3.4460 3.4460 3.4557 3.4557 3.4633 3.4633 5.9668 5.9668 6.0615 6.0615 6.2276 6.2276 6.3135 6.3135 6.9940 6.9940 7.0611 7.0611 7.1883 7.1883 7.3445 7.3445 7.5208 7.5208 7.5944 7.5945 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 0.9895 0.9895 0.8953 0.8953 0.8603 0.8603 0.4875 0.4875 0.1101 0.1101 0.0041 0.0041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2522 ( 32770 PWs) bands (ev): -11.7505 -11.7505 -11.6758 -11.6758 -11.6590 -11.6590 -11.6116 -11.6116 -11.5006 -11.5006 -11.4841 -11.4841 -11.4772 -11.4772 -11.4737 -11.4737 -11.4371 -11.4371 -11.4206 -11.4206 -11.4176 -11.4176 -11.4046 -11.4046 -11.3968 -11.3968 -11.3933 -11.3933 -11.3844 -11.3844 -11.3722 -11.3722 -8.7099 -8.7099 -8.7082 -8.7082 -8.7072 -8.7072 -8.7053 -8.7053 -8.6987 -8.6987 -8.6967 -8.6967 -8.6938 -8.6938 -8.6921 -8.6921 -6.5320 -6.5320 -6.5291 -6.5291 -6.5280 -6.5280 -6.5249 -6.5249 -6.5222 -6.5222 -6.5220 -6.5220 -6.5200 -6.5200 -6.5177 -6.5177 -6.5133 -6.5133 -6.5092 -6.5092 -6.5075 -6.5075 -6.5051 -6.5051 -2.3638 -2.3638 -2.2979 -2.2979 -2.1917 -2.1917 -2.1207 -2.1207 -1.3780 -1.3780 -1.2382 -1.2382 -1.2217 -1.2217 -1.1498 -1.1498 -0.7639 -0.7639 -0.7263 -0.7263 -0.7012 -0.7012 -0.6474 -0.6474 -0.4931 -0.4931 -0.4596 -0.4596 -0.4481 -0.4481 -0.4001 -0.4001 -0.3546 -0.3546 -0.3037 -0.3037 -0.2886 -0.2886 -0.2577 -0.2577 -0.2012 -0.2012 -0.1054 -0.1054 -0.0794 -0.0794 0.0042 0.0042 0.0457 0.0457 0.0832 0.0832 0.1330 0.1330 0.1586 0.1586 0.2160 0.2160 0.2524 0.2524 0.3000 0.3000 0.3822 0.3822 0.5861 0.5861 0.6743 0.6743 0.6924 0.6924 0.7214 0.7214 0.7797 0.7797 0.8389 0.8389 0.8642 0.8642 0.8969 0.8969 0.9735 0.9735 1.0167 1.0167 1.0837 1.0837 1.1086 1.1086 1.1451 1.1451 1.2027 1.2027 1.2642 1.2642 1.2971 1.2971 1.3607 1.3607 1.4244 1.4244 1.4944 1.4944 1.5688 1.5688 2.6740 2.6740 2.7202 2.7202 2.7286 2.7286 2.7343 2.7343 2.7957 2.7957 2.8056 2.8056 2.8442 2.8442 2.8546 2.8546 3.1380 3.1380 3.1555 3.1555 3.1792 3.1792 3.2022 3.2022 3.2221 3.2221 3.2749 3.2749 3.3117 3.3117 3.3441 3.3441 3.3652 3.3652 3.3879 3.3879 3.4053 3.4053 3.4389 3.4389 6.0058 6.0058 6.0700 6.0700 6.2421 6.2421 6.2962 6.2962 7.0425 7.0425 7.1517 7.1517 7.2108 7.2108 7.2902 7.2902 7.4028 7.4028 7.5108 7.5109 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 0.9593 0.9593 0.8672 0.8672 0.5334 0.5334 0.1744 0.1744 0.0464 0.0464 0.0010 0.0010 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.0000 ( 32766 PWs) bands (ev): -11.7551 -11.7551 -11.7023 -11.7023 -11.6094 -11.6094 -11.5904 -11.5904 -11.5271 -11.5271 -11.4949 -11.4949 -11.4807 -11.4807 -11.4708 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0.6010 0.6010 0.6955 0.6955 0.7240 0.7240 0.8006 0.8006 0.8752 0.8752 0.9058 0.9058 0.9915 0.9915 1.0397 1.0397 1.0755 1.0755 1.1250 1.1250 1.1569 1.1569 1.2291 1.2291 1.2683 1.2683 1.3169 1.3169 1.3886 1.3886 1.4812 1.4812 1.5375 1.5375 1.5738 1.5738 2.6649 2.6649 2.7109 2.7109 2.7386 2.7386 2.7525 2.7525 2.7625 2.7625 2.7730 2.7730 2.8475 2.8475 2.8691 2.8691 3.1456 3.1456 3.1647 3.1647 3.1932 3.1932 3.2228 3.2228 3.2483 3.2483 3.2817 3.2817 3.3251 3.3251 3.3426 3.3426 3.3513 3.3513 3.3685 3.3685 3.4131 3.4131 3.4288 3.4288 5.8444 5.8444 5.9861 5.9861 6.1926 6.1926 6.3012 6.3012 6.9411 6.9411 7.0516 7.0516 7.1748 7.1748 7.2998 7.2998 7.5685 7.5685 7.7099 7.7103 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 0.9309 0.9309 0.7684 0.7684 0.2896 0.2896 0.0441 0.0441 0.0071 0.0071 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542 0.2522 ( 32814 PWs) bands (ev): -11.7288 -11.7288 -11.6800 -11.6800 -11.6605 -11.6605 -11.6218 -11.6218 -11.5185 -11.5185 -11.4898 -11.4898 -11.4855 -11.4855 -11.4660 -11.4660 -11.4405 -11.4405 -11.4318 -11.4318 -11.4210 -11.4210 -11.4075 -11.4075 -11.3947 -11.3947 -11.3870 -11.3870 -11.3658 -11.3658 -11.3595 -11.3595 -8.7114 -8.7114 -8.7095 -8.7095 -8.7059 -8.7059 -8.7044 -8.7044 -8.7000 -8.7000 -8.6963 -8.6963 -8.6934 -8.6934 -8.6911 -8.6911 -6.5322 -6.5322 -6.5307 -6.5307 -6.5295 -6.5295 -6.5257 -6.5257 -6.5235 -6.5235 -6.5222 -6.5222 -6.5196 -6.5196 -6.5165 -6.5165 -6.5108 -6.5108 -6.5086 -6.5086 -6.5070 -6.5070 -6.5045 -6.5045 -2.3192 -2.3192 -2.2624 -2.2624 -2.2070 -2.2070 -2.1500 -2.1500 -1.3888 -1.3888 -1.3296 -1.3296 -1.2053 -1.2053 -1.1562 -1.1562 -0.7388 -0.7388 -0.7106 -0.7106 -0.6826 -0.6826 -0.6280 -0.6280 -0.5147 -0.5147 -0.4847 -0.4847 -0.4414 -0.4414 -0.4097 -0.4097 -0.3631 -0.3631 -0.3218 -0.3218 -0.2663 -0.2663 -0.2210 -0.2210 -0.1800 -0.1800 -0.1425 -0.1425 -0.0576 -0.0576 -0.0066 -0.0066 0.0182 0.0182 0.0612 0.0612 0.0946 0.0946 0.1497 0.1497 0.2046 0.2046 0.2548 0.2548 0.3447 0.3447 0.3928 0.3928 0.5565 0.5565 0.6161 0.6161 0.6586 0.6586 0.7116 0.7116 0.7975 0.7975 0.8323 0.8323 0.8938 0.8938 0.9154 0.9154 0.9892 0.9892 1.0128 1.0128 1.0803 1.0803 1.1230 1.1230 1.1765 1.1765 1.2177 1.2177 1.2512 1.2512 1.3273 1.3273 1.3837 1.3837 1.4519 1.4519 1.5199 1.5199 1.5697 1.5697 2.6563 2.6563 2.6888 2.6888 2.7568 2.7568 2.7744 2.7744 2.7841 2.7841 2.8107 2.8107 2.8671 2.8671 2.8906 2.8906 3.1411 3.1411 3.1571 3.1571 3.1821 3.1821 3.2024 3.2024 3.2205 3.2205 3.2686 3.2686 3.3023 3.3023 3.3228 3.3228 3.3493 3.3493 3.3812 3.3812 3.4192 3.4192 3.4470 3.4470 5.8823 5.8823 6.0428 6.0428 6.1500 6.1500 6.2883 6.2883 6.9649 6.9649 7.0514 7.0514 7.1154 7.1154 7.2377 7.2377 7.5257 7.5257 7.7060 7.7062 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 0.9494 0.9494 0.8530 0.8530 0.4805 0.4805 0.1718 0.1718 0.0520 0.0520 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.2522 ( 32783 PWs) bands (ev): -11.7678 -11.7678 -11.7004 -11.7004 -11.6799 -11.6799 -11.6344 -11.6344 -11.4846 -11.4846 -11.4803 -11.4803 -11.4672 -11.4672 -11.4575 -11.4575 -11.4451 -11.4451 -11.4205 -11.4205 -11.4112 -11.4112 -11.4085 -11.4085 -11.3984 -11.3984 -11.3951 -11.3951 -11.3496 -11.3496 -11.3468 -11.3468 -8.7113 -8.7113 -8.7098 -8.7098 -8.7068 -8.7068 -8.7049 -8.7049 -8.6994 -8.6994 -8.6981 -8.6981 -8.6922 -8.6922 -8.6887 -8.6887 -6.5355 -6.5355 -6.5304 -6.5304 -6.5277 -6.5277 -6.5263 -6.5263 -6.5243 -6.5243 -6.5216 -6.5216 -6.5200 -6.5200 -6.5185 -6.5185 -6.5104 -6.5104 -6.5087 -6.5087 -6.5063 -6.5063 -6.5015 -6.5015 -2.3663 -2.3663 -2.3404 -2.3404 -2.1664 -2.1664 -2.1470 -2.1470 -1.4600 -1.4600 -1.3830 -1.3830 -1.2399 -1.2399 -1.2161 -1.2161 -0.7306 -0.7306 -0.7043 -0.7043 -0.6645 -0.6645 -0.6016 -0.6016 -0.5341 -0.5341 -0.5129 -0.5129 -0.4750 -0.4750 -0.4163 -0.4163 -0.3881 -0.3881 -0.3236 -0.3236 -0.2391 -0.2391 -0.1688 -0.1688 -0.1575 -0.1575 -0.1182 -0.1182 -0.0941 -0.0941 -0.0366 -0.0366 0.0209 0.0209 0.0548 0.0548 0.0921 0.0921 0.1181 0.1181 0.2382 0.2382 0.2974 0.2974 0.3788 0.3788 0.4428 0.4428 0.4976 0.4976 0.5382 0.5382 0.5710 0.5710 0.6649 0.6649 0.8398 0.8398 0.8549 0.8549 0.9030 0.9030 0.9280 0.9280 1.0015 1.0015 1.0611 1.0611 1.1438 1.1438 1.1957 1.1957 1.2198 1.2198 1.3105 1.3105 1.3542 1.3542 1.3890 1.3890 1.4214 1.4214 1.4827 1.4827 1.5648 1.5648 1.6235 1.6235 2.6141 2.6141 2.6645 2.6645 2.6926 2.6926 2.6965 2.6965 2.7630 2.7630 2.7786 2.7786 2.8774 2.8774 2.8871 2.8871 3.1867 3.1867 3.1932 3.1932 3.2301 3.2301 3.2401 3.2401 3.2723 3.2723 3.2997 3.2997 3.3376 3.3376 3.3585 3.3585 3.3901 3.3901 3.4120 3.4120 3.4390 3.4390 3.4637 3.4637 5.7313 5.7313 6.0130 6.0130 6.1375 6.1375 6.3600 6.3600 6.7662 6.7662 6.9313 6.9313 7.1271 7.1271 7.1915 7.1915 7.4144 7.4144 7.6434 7.6434 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 0.3963 0.3963 0.2891 0.2891 0.0263 0.0263 0.0128 0.0128 0.0012 0.0012 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2542-0.2522 ( 32814 PWs) bands (ev): -11.7288 -11.7288 -11.6800 -11.6800 -11.6605 -11.6605 -11.6218 -11.6218 -11.5185 -11.5185 -11.4898 -11.4898 -11.4855 -11.4855 -11.4660 -11.4660 -11.4405 -11.4405 -11.4318 -11.4318 -11.4210 -11.4210 -11.4075 -11.4075 -11.3947 -11.3947 -11.3870 -11.3870 -11.3657 -11.3657 -11.3595 -11.3595 -8.7114 -8.7114 -8.7095 -8.7095 -8.7059 -8.7059 -8.7044 -8.7044 -8.7000 -8.7000 -8.6963 -8.6963 -8.6934 -8.6934 -8.6911 -8.6911 -6.5322 -6.5322 -6.5307 -6.5307 -6.5295 -6.5295 -6.5257 -6.5257 -6.5235 -6.5235 -6.5222 -6.5222 -6.5196 -6.5196 -6.5165 -6.5165 -6.5108 -6.5108 -6.5086 -6.5086 -6.5070 -6.5070 -6.5045 -6.5045 -2.3192 -2.3192 -2.2624 -2.2624 -2.2070 -2.2070 -2.1500 -2.1500 -1.3888 -1.3888 -1.3296 -1.3296 -1.2052 -1.2052 -1.1562 -1.1562 -0.7388 -0.7388 -0.7106 -0.7106 -0.6826 -0.6826 -0.6280 -0.6280 -0.5147 -0.5147 -0.4847 -0.4847 -0.4414 -0.4414 -0.4097 -0.4097 -0.3631 -0.3631 -0.3218 -0.3218 -0.2663 -0.2663 -0.2210 -0.2210 -0.1800 -0.1800 -0.1425 -0.1425 -0.0576 -0.0576 -0.0066 -0.0066 0.0182 0.0182 0.0612 0.0612 0.0946 0.0946 0.1497 0.1497 0.2046 0.2046 0.2548 0.2548 0.3447 0.3447 0.3928 0.3928 0.5565 0.5565 0.6161 0.6161 0.6586 0.6586 0.7116 0.7116 0.7975 0.7975 0.8323 0.8323 0.8938 0.8938 0.9154 0.9154 0.9892 0.9892 1.0128 1.0128 1.0803 1.0803 1.1231 1.1231 1.1765 1.1765 1.2177 1.2177 1.2512 1.2512 1.3273 1.3273 1.3837 1.3837 1.4519 1.4519 1.5199 1.5199 1.5697 1.5697 2.6563 2.6563 2.6888 2.6888 2.7568 2.7568 2.7744 2.7744 2.7841 2.7841 2.8107 2.8107 2.8671 2.8671 2.8906 2.8906 3.1411 3.1411 3.1571 3.1571 3.1821 3.1821 3.2024 3.2024 3.2205 3.2205 3.2686 3.2686 3.3023 3.3023 3.3228 3.3228 3.3493 3.3493 3.3812 3.3812 3.4192 3.4192 3.4470 3.4470 5.8823 5.8823 6.0428 6.0428 6.1500 6.1500 6.2883 6.2883 6.9649 6.9649 7.0514 7.0514 7.1154 7.1154 7.2377 7.2377 7.5257 7.5257 7.7059 7.7062 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 0.9494 0.9494 0.8530 0.8530 0.4805 0.4805 0.1718 0.1718 0.0520 0.0520 0.0016 0.0016 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.1810 ev ! total energy = -1188.61762951 Ry Harris-Foulkes estimate = -1188.61762951 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -350.22379752 Ry hartree contribution = 281.48787670 Ry xc contribution = -389.59135953 Ry ewald contribution = -730.28714279 Ry smearing contrib. (-TS) = -0.00320637 Ry convergence has been achieved in 19 iterations Writing output data file TlFeBr4.save init_run : 16.58s CPU 11.84s WALL ( 1 calls) electrons : 790.92s CPU 577.66s WALL ( 1 calls) Called by init_run: wfcinit : 13.66s CPU 9.91s WALL ( 1 calls) potinit : 0.33s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 567.36s CPU 459.40s WALL ( 20 calls) sum_band : 201.90s CPU 106.29s WALL ( 20 calls) v_of_rho : 1.03s CPU 0.53s WALL ( 20 calls) v_h : 0.08s CPU 0.03s WALL ( 20 calls) v_xc : 0.96s CPU 0.50s WALL ( 20 calls) newd : 18.90s CPU 10.44s WALL ( 20 calls) mix_rho : 1.80s CPU 1.02s WALL ( 20 calls) Called by c_bands: init_us_2 : 4.08s CPU 2.14s WALL ( 410 calls) cegterg : 524.79s CPU 437.00s WALL ( 200 calls) Called by sum_band: sum_band:bec : 8.92s CPU 4.53s WALL ( 200 calls) addusdens : 14.68s CPU 9.68s WALL ( 20 calls) Called by *egterg: h_psi : 338.93s CPU 256.37s WALL ( 655 calls) s_psi : 36.49s CPU 36.36s WALL ( 655 calls) g_psi : 1.17s CPU 1.16s WALL ( 445 calls) cdiaghg : 54.43s CPU 55.18s WALL ( 635 calls) cegterg:over : 29.97s CPU 29.94s WALL ( 445 calls) cegterg:upda : 26.26s CPU 26.78s WALL ( 445 calls) cegterg:last : 12.34s CPU 12.41s WALL ( 200 calls) cdiaghg:chol : 3.61s CPU 3.72s WALL ( 635 calls) cdiaghg:inve : 2.72s CPU 2.76s WALL ( 635 calls) cdiaghg:para : 5.38s CPU 5.32s WALL ( 1270 calls) Called by h_psi: h_psi:vloc : 269.00s CPU 187.19s WALL ( 655 calls) h_psi:vnl : 66.40s CPU 66.56s WALL ( 655 calls) add_vuspsi : 33.88s CPU 33.94s WALL ( 655 calls) General routines calbec : 76.13s CPU 54.77s WALL ( 855 calls) fft : 3.38s CPU 1.72s WALL ( 614 calls) ffts : 0.72s CPU 0.38s WALL ( 160 calls) fftw : 373.19s CPU 235.96s WALL ( 529652 calls) interpolate : 1.24s CPU 0.65s WALL ( 160 calls) Parallel routines fft_scatter : 98.98s CPU 75.78s WALL ( 530426 calls) PWSCF : 13m39.90s CPU 10m14.18s WALL This run was terminated on: 0:35:18 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=