Program PWSCF v.5.4.0 starts on 20Mar2017 at 17:50:33 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 29 28 7 4921 4726 659 Max 30 29 8 4955 4753 694 Sum 2095 2053 559 355953 341183 48737 bravais-lattice index = 14 lattice parameter (alat) = 8.4718 a.u. unit-cell volume = 2414.5918 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 424.0000 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)= 8.471831 celldm(2)= 1.000000 celldm(3)= 4.585443 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 4.585443 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.218081 ) PseudoPot. # 1 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2927216 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2927216 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2927216 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2927216 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2927216 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 2.2927216 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0726938), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0726938), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0726938), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0726938), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0726938), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 355953 G-vectors FFT dimensions: ( 60, 60, 256) Smooth grid: 341183 G-vectors FFT dimensions: ( 60, 60, 256) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.01 Mb ( 1194, 220) NL pseudopotentials 4.59 Mb ( 597, 504) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4953) G-vector shells 0.02 Mb ( 2390) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.03 Mb ( 1194, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 3.38 Mb ( 504, 2, 220) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 183.98138, renormalised to 184.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 17.2 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.88E-04, avg # of iterations = 2.8 total cpu time spent up to now is 86.2 secs total energy = -1843.23551323 Ry Harris-Foulkes estimate = -1844.31893937 Ry estimated scf accuracy < 1.44196925 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 4.9 total cpu time spent up to now is 135.0 secs total energy = -1842.08102821 Ry Harris-Foulkes estimate = -1845.74253621 Ry estimated scf accuracy < 13.36865716 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 5.0 total cpu time spent up to now is 183.0 secs total energy = -1843.76231287 Ry Harris-Foulkes estimate = -1844.34329916 Ry estimated scf accuracy < 2.10959317 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-04, avg # of iterations = 2.9 total cpu time spent up to now is 216.6 secs total energy = -1843.98971704 Ry Harris-Foulkes estimate = -1844.03075345 Ry estimated scf accuracy < 0.09301447 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 4.7 total cpu time spent up to now is 262.6 secs total energy = -1844.00692630 Ry Harris-Foulkes estimate = -1844.05826291 Ry estimated scf accuracy < 0.25852433 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.06E-05, avg # of iterations = 3.3 total cpu time spent up to now is 293.2 secs total energy = -1844.03097265 Ry Harris-Foulkes estimate = -1844.03270893 Ry estimated scf accuracy < 0.00388158 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-06, avg # of iterations = 5.3 total cpu time spent up to now is 336.0 secs total energy = -1844.03166269 Ry Harris-Foulkes estimate = -1844.03194884 Ry estimated scf accuracy < 0.00063955 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-07, avg # of iterations = 3.2 total cpu time spent up to now is 372.7 secs total energy = -1844.03178332 Ry Harris-Foulkes estimate = -1844.03183383 Ry estimated scf accuracy < 0.00009750 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-08, avg # of iterations = 4.0 total cpu time spent up to now is 415.1 secs total energy = -1844.03181939 Ry Harris-Foulkes estimate = -1844.03183029 Ry estimated scf accuracy < 0.00002566 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 2.0 total cpu time spent up to now is 448.7 secs total energy = -1844.03182348 Ry Harris-Foulkes estimate = -1844.03182460 Ry estimated scf accuracy < 0.00000226 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-09, avg # of iterations = 3.9 total cpu time spent up to now is 485.9 secs total energy = -1844.03182418 Ry Harris-Foulkes estimate = -1844.03182429 Ry estimated scf accuracy < 0.00000026 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-10, avg # of iterations = 3.2 total cpu time spent up to now is 518.9 secs total energy = -1844.03182425 Ry Harris-Foulkes estimate = -1844.03182428 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-11, avg # of iterations = 2.2 total cpu time spent up to now is 550.7 secs total energy = -1844.03182425 Ry Harris-Foulkes estimate = -1844.03182427 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-11, avg # of iterations = 2.0 total cpu time spent up to now is 577.3 secs total energy = -1844.03182426 Ry Harris-Foulkes estimate = -1844.03182427 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-11, avg # of iterations = 2.0 total cpu time spent up to now is 606.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 42707 PWs) bands (ev): -34.7860 -34.7860 -34.7860 -34.7860 -10.8878 -10.8878 -10.8878 -10.8878 -10.8809 -10.8809 -10.8809 -10.8809 -10.8192 -10.8192 -10.8191 -10.8191 -10.8092 -10.8092 -10.8091 -10.8091 -10.8064 -10.8064 -10.8064 -10.8064 -10.7941 -10.7941 -10.7941 -10.7941 -10.6486 -10.6486 -10.6486 -10.6486 -10.6415 -10.6415 -10.6414 -10.6414 -9.8749 -9.8749 -9.8749 -9.8749 -9.8574 -9.8574 -9.8573 -9.8573 -9.8547 -9.8547 -9.8546 -9.8546 -9.7841 -9.7841 -9.7840 -9.7840 -9.7818 -9.7818 -9.7815 -9.7815 -9.7697 -9.7697 -9.7696 -9.7696 -9.7623 -9.7623 -9.7622 -9.7622 -9.7446 -9.7446 -9.7444 -9.7444 -9.7408 -9.7408 -9.7407 -9.7407 -9.6208 -9.6208 -9.6207 -9.6207 -9.6057 -9.6057 -9.6057 -9.6057 -9.5998 -9.5998 -9.5998 -9.5998 0.5023 0.5023 0.6412 0.6412 1.2214 1.2214 1.6230 1.6230 2.6781 2.6781 3.1426 3.1426 4.3775 4.3775 4.6534 4.6534 4.9285 4.9285 4.9679 4.9679 4.9942 4.9942 5.0385 5.0385 5.0921 5.0921 5.1039 5.1039 5.1220 5.1220 5.2531 5.2531 5.2717 5.2717 5.2804 5.2804 5.4751 5.4751 5.8329 5.8329 5.9664 5.9664 6.0404 6.0404 6.2866 6.2866 6.4013 6.4013 6.4569 6.4569 6.4778 6.4778 6.5887 6.5887 6.5947 6.5947 6.6054 6.6054 6.6390 6.6390 6.7956 6.7956 6.8306 6.8306 7.0014 7.0014 7.0351 7.0351 7.3306 7.3306 7.3667 7.3667 7.6109 7.6109 7.6944 7.6944 9.4736 9.4736 10.0082 10.0082 11.1992 11.1992 11.3117 11.3117 11.3168 11.3168 11.6635 11.6635 11.9827 11.9827 12.0198 12.0198 12.2791 12.2791 12.3254 12.3254 12.6372 12.6372 12.7976 12.7976 12.8166 12.8166 13.2847 13.2847 13.4035 13.4035 13.5786 13.5786 13.7772 13.7772 13.9309 13.9309 13.9364 13.9364 14.0570 14.0570 14.1821 14.1821 14.3283 14.3283 14.3536 14.3536 14.4128 14.4128 14.5790 14.5790 14.6871 14.6871 14.7278 14.7278 15.2447 15.2447 15.4639 15.4639 15.6165 15.6165 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 0.9999 0.9999 0.7523 0.7523 0.6752 0.6752 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0727 ( 42726 PWs) bands (ev): -34.7860 -34.7860 -34.7860 -34.7860 -10.8878 -10.8878 -10.8878 -10.8878 -10.8809 -10.8809 -10.8809 -10.8809 -10.8192 -10.8192 -10.8191 -10.8191 -10.8092 -10.8092 -10.8091 -10.8091 -10.8064 -10.8064 -10.8064 -10.8064 -10.7941 -10.7941 -10.7941 -10.7941 -10.6486 -10.6486 -10.6486 -10.6486 -10.6415 -10.6415 -10.6414 -10.6414 -9.8749 -9.8749 -9.8749 -9.8749 -9.8574 -9.8574 -9.8573 -9.8573 -9.8547 -9.8547 -9.8547 -9.8547 -9.7840 -9.7840 -9.7840 -9.7840 -9.7817 -9.7817 -9.7815 -9.7815 -9.7697 -9.7697 -9.7696 -9.7696 -9.7623 -9.7623 -9.7622 -9.7622 -9.7446 -9.7446 -9.7444 -9.7444 -9.7408 -9.7408 -9.7407 -9.7407 -9.6208 -9.6208 -9.6208 -9.6208 -9.6057 -9.6057 -9.6057 -9.6057 -9.5998 -9.5998 -9.5998 -9.5998 0.5297 0.5297 0.5969 0.5969 1.3178 1.3178 1.5123 1.5123 2.8088 2.8088 3.0370 3.0370 4.4113 4.4113 4.5244 4.5244 4.9735 4.9735 4.9864 4.9864 5.0065 5.0065 5.0331 5.0331 5.1008 5.1008 5.1155 5.1155 5.1647 5.1647 5.2345 5.2345 5.2740 5.2740 5.2783 5.2783 5.5797 5.5797 5.7848 5.7848 5.9612 5.9612 5.9864 5.9864 6.2926 6.2926 6.3352 6.3352 6.4673 6.4673 6.4801 6.4801 6.5925 6.5925 6.6008 6.6008 6.6183 6.6183 6.6349 6.6349 6.8044 6.8044 6.8219 6.8219 7.0083 7.0083 7.0246 7.0246 7.3399 7.3399 7.3580 7.3580 7.6361 7.6361 7.6769 7.6769 9.6129 9.6129 9.8807 9.8807 11.2145 11.2145 11.2658 11.2658 11.3648 11.3648 11.5223 11.5223 12.0358 12.0358 12.1735 12.1735 12.2127 12.2127 12.4366 12.4366 12.5055 12.5055 12.6504 12.6504 12.9580 12.9580 13.2385 13.2385 13.4616 13.4616 13.7192 13.7192 13.7529 13.7529 13.8467 13.8467 13.9118 13.9118 13.9545 13.9545 14.2766 14.2766 14.3290 14.3290 14.3414 14.3414 14.3850 14.3850 14.6198 14.6198 14.6939 14.6939 14.8473 14.8473 15.1181 15.1181 15.5036 15.5036 15.5812 15.5812 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 0.9997 0.9997 0.9888 0.9888 0.0576 0.0576 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 42630 PWs) bands (ev): -34.7859 -34.7859 -34.7859 -34.7859 -10.8878 -10.8878 -10.8874 -10.8874 -10.8802 -10.8802 -10.8796 -10.8795 -10.8190 -10.8190 -10.8189 -10.8188 -10.8087 -10.8087 -10.8084 -10.8084 -10.8054 -10.8054 -10.8053 -10.8053 -10.7937 -10.7937 -10.7936 -10.7936 -10.6482 -10.6482 -10.6481 -10.6481 -10.6417 -10.6417 -10.6410 -10.6410 -9.8741 -9.8741 -9.8685 -9.8684 -9.8569 -9.8569 -9.8556 -9.8555 -9.8541 -9.8540 -9.8505 -9.8504 -9.7840 -9.7839 -9.7824 -9.7822 -9.7813 -9.7811 -9.7811 -9.7809 -9.7705 -9.7702 -9.7679 -9.7676 -9.7668 -9.7665 -9.7625 -9.7622 -9.7508 -9.7507 -9.7498 -9.7496 -9.7414 -9.7413 -9.7388 -9.7387 -9.6202 -9.6202 -9.6194 -9.6194 -9.6059 -9.6059 -9.6047 -9.6047 -9.6013 -9.6013 -9.6008 -9.6008 0.8964 0.8979 1.0333 1.0353 1.5929 1.5984 1.9836 1.9910 2.9713 2.9823 3.3689 3.3958 4.0274 4.0439 4.1075 4.1247 4.9543 4.9679 4.9968 4.9987 5.0498 5.0834 5.1080 5.1140 5.1232 5.1623 5.1786 5.1900 5.1958 5.2120 5.2615 5.2677 5.2777 5.3270 5.3328 5.3365 5.8084 5.8238 5.8434 5.9078 5.9352 6.0590 6.0886 6.1307 6.2282 6.2788 6.2962 6.3361 6.3931 6.4432 6.4701 6.4710 6.5058 6.5637 6.5854 6.5906 6.6450 6.7113 6.7157 6.7834 6.7988 6.8167 6.8508 6.8615 7.0070 7.0132 7.0182 7.0373 7.2641 7.2648 7.3377 7.3525 7.6145 7.6526 7.9846 7.9853 8.8570 8.8630 9.1581 9.1608 9.3785 9.4233 9.5157 9.5563 9.8520 9.8894 10.5730 10.5755 10.8453 10.8966 10.9575 10.9627 11.1778 11.2207 11.3394 11.3930 11.5217 11.5444 11.7786 11.8253 12.1217 12.1708 12.2461 12.3207 12.7023 12.7965 12.8401 12.8493 12.9354 13.0797 13.2953 13.3839 13.8742 13.8788 14.0113 14.0222 14.5371 14.6167 14.6674 14.7034 14.7603 14.7610 14.9513 14.9699 15.1723 15.2400 15.3112 15.3858 15.5570 15.5704 15.7679 15.7948 15.9316 15.9711 16.0109 16.0459 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 0.9996 0.2836 0.0076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.0727 ( 42661 PWs) bands (ev): -34.7859 -34.7859 -34.7859 -34.7859 -10.8878 -10.8878 -10.8874 -10.8874 -10.8802 -10.8802 -10.8796 -10.8795 -10.8190 -10.8190 -10.8189 -10.8189 -10.8087 -10.8087 -10.8084 -10.8084 -10.8054 -10.8054 -10.8053 -10.8053 -10.7937 -10.7937 -10.7936 -10.7936 -10.6482 -10.6482 -10.6481 -10.6481 -10.6417 -10.6417 -10.6410 -10.6410 -9.8741 -9.8741 -9.8685 -9.8685 -9.8569 -9.8569 -9.8556 -9.8555 -9.8540 -9.8540 -9.8504 -9.8504 -9.7840 -9.7839 -9.7823 -9.7823 -9.7812 -9.7812 -9.7811 -9.7810 -9.7705 -9.7703 -9.7678 -9.7677 -9.7667 -9.7666 -9.7624 -9.7623 -9.7507 -9.7507 -9.7497 -9.7497 -9.7414 -9.7414 -9.7388 -9.7387 -9.6202 -9.6202 -9.6194 -9.6194 -9.6059 -9.6059 -9.6047 -9.6047 -9.6013 -9.6013 -9.6008 -9.6008 0.9233 0.9248 0.9895 0.9913 1.6872 1.6927 1.8764 1.8828 3.0888 3.1018 3.2843 3.3051 4.0440 4.0550 4.0857 4.0909 4.9642 4.9700 4.9834 4.9858 5.0649 5.0889 5.0912 5.1040 5.1553 5.1637 5.1700 5.1825 5.2171 5.2202 5.2379 5.2534 5.2956 5.3158 5.3316 5.3329 5.8485 5.8595 5.8798 5.9310 5.9448 6.0588 6.0772 6.0797 6.2477 6.2721 6.2772 6.3051 6.4088 6.4339 6.4755 6.4801 6.5213 6.5619 6.5645 6.5771 6.6558 6.6880 6.7328 6.7690 6.8205 6.8270 6.8439 6.8481 7.0134 7.0161 7.0191 7.0298 7.2813 7.2898 7.3178 7.3334 7.6823 7.7084 7.8606 7.8682 8.9117 8.9182 9.0505 9.0514 9.4271 9.4708 9.5414 9.5842 10.0898 10.1289 10.5874 10.6232 10.6520 10.7036 10.8104 10.8350 11.1206 11.1779 11.3022 11.3649 11.5977 11.6344 11.9207 11.9581 12.0401 12.0795 12.2488 12.2641 12.6658 12.6927 12.8086 12.8397 13.1567 13.1906 13.5054 13.5096 13.7841 13.8009 13.9755 14.0042 14.4656 14.5319 14.6378 14.6940 14.8507 14.8652 14.9659 14.9789 15.0624 15.0860 15.2522 15.2550 15.6292 15.6554 15.6715 15.6977 16.0828 16.0896 16.2275 16.2287 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 0.8593 0.0571 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 42622 PWs) bands (ev): -34.7859 -34.7859 -34.7859 -34.7859 -10.8874 -10.8874 -10.8869 -10.8869 -10.8787 -10.8787 -10.8781 -10.8781 -10.8187 -10.8187 -10.8186 -10.8186 -10.8075 -10.8075 -10.8073 -10.8072 -10.8037 -10.8037 -10.8036 -10.8036 -10.7932 -10.7932 -10.7930 -10.7930 -10.6474 -10.6474 -10.6474 -10.6474 -10.6413 -10.6413 -10.6409 -10.6409 -9.8665 -9.8665 -9.8610 -9.8610 -9.8575 -9.8574 -9.8543 -9.8542 -9.8482 -9.8481 -9.8465 -9.8464 -9.7821 -9.7820 -9.7819 -9.7819 -9.7811 -9.7810 -9.7805 -9.7805 -9.7745 -9.7744 -9.7717 -9.7716 -9.7643 -9.7642 -9.7630 -9.7628 -9.7605 -9.7604 -9.7596 -9.7595 -9.7390 -9.7390 -9.7380 -9.7379 -9.6188 -9.6188 -9.6186 -9.6185 -9.6065 -9.6065 -9.6054 -9.6054 -9.6013 -9.6013 -9.6006 -9.6006 1.9072 1.9081 2.0083 2.0100 2.5713 2.5756 2.8551 2.8598 3.3456 3.3631 3.4806 3.4972 3.5370 3.5500 3.5652 3.5694 4.7953 4.8108 4.9393 4.9658 5.0010 5.0219 5.0790 5.0888 5.1502 5.1669 5.2249 5.2329 5.2421 5.2479 5.3009 5.4433 5.5157 5.5946 5.6015 5.7189 5.7599 5.8279 5.8413 5.8779 5.9373 5.9589 6.0071 6.0195 6.1787 6.2040 6.2123 6.2746 6.3063 6.3193 6.3784 6.4883 6.5802 6.6444 6.7066 6.7308 6.7470 6.7981 6.8039 6.8630 6.9015 6.9483 6.9799 6.9966 7.0134 7.0613 7.1290 7.1541 7.1695 7.1929 7.2172 7.2502 7.3007 7.3150 7.5178 7.5706 7.7187 7.8050 7.8160 7.8496 8.1580 8.1582 8.2737 8.3245 8.8077 8.8099 9.3276 9.3330 9.3914 9.4411 9.7547 9.7691 9.8467 9.8668 9.9966 10.0152 10.3119 10.3274 10.8743 10.9491 11.2222 11.2528 11.8919 11.9016 11.9352 11.9573 12.1670 12.2472 12.4212 12.4911 12.8781 12.8875 13.3084 13.3284 13.7873 13.7998 13.8636 13.9307 14.0650 14.1238 14.6596 14.7156 14.8493 14.9102 14.9575 14.9608 15.5790 15.6488 15.7620 15.7788 15.8744 15.8853 16.0926 16.1222 16.8820 16.9362 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0727 ( 42625 PWs) bands (ev): -34.7859 -34.7859 -34.7859 -34.7859 -10.8874 -10.8874 -10.8869 -10.8869 -10.8787 -10.8787 -10.8781 -10.8781 -10.8187 -10.8187 -10.8186 -10.8186 -10.8075 -10.8075 -10.8073 -10.8072 -10.8037 -10.8037 -10.8036 -10.8036 -10.7932 -10.7932 -10.7930 -10.7930 -10.6474 -10.6474 -10.6474 -10.6474 -10.6413 -10.6413 -10.6409 -10.6409 -9.8665 -9.8665 -9.8610 -9.8610 -9.8575 -9.8574 -9.8543 -9.8542 -9.8482 -9.8482 -9.8465 -9.8464 -9.7821 -9.7820 -9.7820 -9.7820 -9.7811 -9.7811 -9.7805 -9.7805 -9.7744 -9.7744 -9.7717 -9.7716 -9.7643 -9.7642 -9.7630 -9.7628 -9.7605 -9.7604 -9.7596 -9.7595 -9.7390 -9.7390 -9.7379 -9.7379 -9.6188 -9.6188 -9.6186 -9.6185 -9.6065 -9.6065 -9.6054 -9.6054 -9.6013 -9.6013 -9.6006 -9.6006 1.9281 1.9292 1.9777 1.9791 2.6387 2.6432 2.7769 2.7815 3.3886 3.4075 3.4518 3.4711 3.5491 3.5553 3.5626 3.5639 4.8310 4.8414 4.9027 4.9102 5.0261 5.0463 5.0650 5.0684 5.1746 5.1919 5.2145 5.2231 5.2515 5.2763 5.2843 5.3668 5.5471 5.5806 5.6198 5.6806 5.7833 5.8134 5.8507 5.8697 5.9703 5.9722 6.0033 6.0062 6.1661 6.1887 6.2109 6.2354 6.3325 6.3676 6.3898 6.4626 6.6105 6.6543 6.6786 6.6885 6.7482 6.7637 6.8349 6.8778 6.9181 6.9599 6.9717 6.9738 7.0486 7.0831 7.1068 7.1165 7.1882 7.2229 7.2541 7.2655 7.3194 7.3259 7.4436 7.4540 7.7073 7.7566 7.7804 7.8309 8.3381 8.3929 8.4455 8.4768 8.6725 8.6903 8.9534 9.0123 9.4259 9.4328 9.6172 9.6269 9.9771 10.0467 10.1416 10.1436 10.5466 10.5650 10.9228 10.9631 11.1023 11.1055 11.6081 11.6406 12.1331 12.1704 12.2319 12.3111 12.3359 12.4124 12.6537 12.6573 13.5895 13.6024 13.8019 13.8238 13.9137 13.9193 14.1571 14.1603 14.3906 14.4234 14.9507 14.9750 15.1511 15.1582 15.4806 15.5176 15.5594 15.5880 15.9350 15.9665 16.3508 16.3663 16.5990 16.6435 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 42622 PWs) bands (ev): -34.7859 -34.7859 -34.7859 -34.7859 -10.8882 -10.8882 -10.8860 -10.8860 -10.8792 -10.8792 -10.8784 -10.8784 -10.8193 -10.8193 -10.8181 -10.8181 -10.8085 -10.8085 -10.8066 -10.8066 -10.8044 -10.8044 -10.8036 -10.8036 -10.7934 -10.7934 -10.7928 -10.7928 -10.6481 -10.6481 -10.6468 -10.6468 -10.6418 -10.6418 -10.6405 -10.6405 -9.8688 -9.8688 -9.8622 -9.8622 -9.8570 -9.8569 -9.8535 -9.8534 -9.8507 -9.8507 -9.8476 -9.8476 -9.7827 -9.7827 -9.7816 -9.7815 -9.7809 -9.7808 -9.7798 -9.7798 -9.7736 -9.7736 -9.7701 -9.7701 -9.7654 -9.7653 -9.7636 -9.7635 -9.7605 -9.7604 -9.7510 -9.7510 -9.7440 -9.7440 -9.7383 -9.7382 -9.6190 -9.6190 -9.6186 -9.6186 -9.6062 -9.6061 -9.6044 -9.6044 -9.6024 -9.6024 -9.6009 -9.6009 1.6235 1.6238 1.7446 1.7449 2.2836 2.2904 2.6206 2.6291 3.3469 3.3606 3.5135 3.5541 3.6484 3.6667 3.7206 3.7282 4.9667 4.9861 5.0222 5.0279 5.0550 5.0562 5.1103 5.1205 5.1676 5.2084 5.2347 5.2511 5.2588 5.2871 5.2907 5.2918 5.3542 5.4502 5.4935 5.6200 5.8036 5.8747 5.9422 5.9678 6.0359 6.0555 6.1151 6.1424 6.1908 6.2527 6.2943 6.3306 6.3408 6.3469 6.3979 6.4127 6.5013 6.5962 6.6068 6.6227 6.6751 6.7400 6.7607 6.8308 6.8566 6.9003 6.9478 6.9732 7.0407 7.0776 7.0796 7.1371 7.1822 7.1990 7.3428 7.3440 7.4076 7.4359 7.6058 7.6505 7.7902 7.8399 8.2448 8.2570 8.2825 8.2940 8.4619 8.4926 9.0062 9.0747 9.2203 9.2405 9.4739 9.4855 9.7195 9.7354 9.8345 9.9100 10.0161 10.0358 10.3311 10.3641 10.8561 10.9813 11.0772 11.1447 11.3968 11.5484 12.3779 12.4075 12.6422 12.7400 13.1730 13.1762 13.3605 13.4096 13.5989 13.6895 14.0668 14.0823 14.7593 14.7937 14.8429 14.8585 15.2209 15.2526 15.3013 15.3570 15.3578 15.3799 15.4235 15.4519 15.6733 15.7257 15.8952 15.9109 16.0888 16.1302 16.5462 16.5651 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 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464 0.0727 ( 42609 PWs) bands (ev): -34.7859 -34.7859 -34.7859 -34.7859 -10.8882 -10.8882 -10.8860 -10.8860 -10.8792 -10.8792 -10.8784 -10.8784 -10.8193 -10.8193 -10.8181 -10.8181 -10.8085 -10.8085 -10.8066 -10.8066 -10.8044 -10.8044 -10.8036 -10.8036 -10.7934 -10.7934 -10.7928 -10.7928 -10.6481 -10.6481 -10.6468 -10.6468 -10.6418 -10.6418 -10.6405 -10.6405 -9.8688 -9.8688 -9.8622 -9.8622 -9.8570 -9.8569 -9.8535 -9.8534 -9.8507 -9.8507 -9.8476 -9.8476 -9.7827 -9.7827 -9.7816 -9.7815 -9.7808 -9.7808 -9.7798 -9.7798 -9.7736 -9.7736 -9.7701 -9.7701 -9.7654 -9.7653 -9.7636 -9.7636 -9.7605 -9.7604 -9.7510 -9.7510 -9.7440 -9.7440 -9.7383 -9.7382 -9.6190 -9.6190 -9.6186 -9.6186 -9.6062 -9.6061 -9.6044 -9.6044 -9.6024 -9.6024 -9.6009 -9.6009 1.6478 1.6480 1.7066 1.7068 2.3649 2.3719 2.5286 2.5363 3.4098 3.4291 3.4896 3.5236 3.6623 3.6749 3.7014 3.7029 4.9756 4.9865 5.0301 5.0416 5.0478 5.0599 5.0984 5.1070 5.1805 5.2059 5.2284 5.2442 5.2646 5.2799 5.3013 5.3115 5.3559 5.4127 5.5019 5.5655 5.8195 5.8492 5.9567 5.9677 6.0442 6.0564 6.1326 6.1471 6.1835 6.2043 6.3189 6.3211 6.3625 6.3651 6.4120 6.4197 6.5284 6.5880 6.6009 6.6199 6.6393 6.6828 6.8091 6.8473 6.8723 6.9022 6.9239 6.9491 7.0217 7.0356 7.1399 7.1412 7.2057 7.2147 7.3420 7.3472 7.4579 7.4975 7.6469 7.6762 7.8053 7.9243 8.1134 8.2021 8.2571 8.2617 8.3028 8.3061 9.1668 9.2069 9.2740 9.3092 9.5263 9.5332 9.5974 9.6273 9.7814 9.8840 10.0590 10.1198 10.4751 10.5291 10.6292 10.6464 11.2861 11.2974 11.4080 11.4584 12.4120 12.4585 12.5436 12.5466 13.1505 13.1675 13.2973 13.3358 13.7952 13.8110 14.2829 14.3315 14.4746 14.4768 14.7110 14.7163 15.2596 15.2684 15.2954 15.3080 15.5687 15.5947 15.6228 15.6534 15.7961 15.8445 15.9285 15.9285 16.0717 16.1189 16.1979 16.2138 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 0.9520 0.8965 0.0025 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 = 0.2000 0.5774-0.0000 ( 42628 PWs) bands (ev): -34.7859 -34.7859 -34.7858 -34.7858 -10.8887 -10.8887 -10.8843 -10.8843 -10.8790 -10.8790 -10.8780 -10.8780 -10.8195 -10.8195 -10.8177 -10.8177 -10.8085 -10.8085 -10.8053 -10.8052 -10.8039 -10.8039 -10.8025 -10.8025 -10.7932 -10.7932 -10.7926 -10.7926 -10.6481 -10.6481 -10.6459 -10.6459 -10.6418 -10.6418 -10.6401 -10.6401 -9.8626 -9.8626 -9.8603 -9.8603 -9.8562 -9.8561 -9.8526 -9.8525 -9.8482 -9.8482 -9.8474 -9.8472 -9.7833 -9.7832 -9.7808 -9.7807 -9.7799 -9.7797 -9.7795 -9.7794 -9.7740 -9.7740 -9.7729 -9.7727 -9.7678 -9.7677 -9.7631 -9.7630 -9.7626 -9.7626 -9.7542 -9.7542 -9.7439 -9.7439 -9.7395 -9.7395 -9.6183 -9.6183 -9.6182 -9.6182 -9.6057 -9.6057 -9.6057 -9.6057 -9.6019 -9.6019 -9.6012 -9.6012 2.4977 2.5018 2.5489 2.5528 3.1158 3.1174 3.1427 3.1475 3.2740 3.2773 3.2985 3.3091 3.3619 3.3653 3.5019 3.5067 4.7684 4.7793 4.9226 4.9270 5.0517 5.0787 5.1205 5.1464 5.1803 5.1844 5.2520 5.2545 5.3021 5.3200 5.3790 5.3837 5.5988 5.6224 5.7074 5.7226 5.7939 5.8029 5.8423 5.8707 5.8723 5.9197 6.0689 6.0855 6.1849 6.2048 6.2227 6.2586 6.2764 6.2879 6.4174 6.4218 6.4530 6.4534 6.5810 6.6402 6.7267 6.7894 6.8042 6.8227 6.9533 6.9542 6.9698 7.0006 7.0200 7.0324 7.0490 7.0650 7.0790 7.1632 7.1635 7.1966 7.2383 7.2608 7.2941 7.3747 7.6085 7.6553 7.7871 7.7935 7.8709 7.9631 8.0120 8.0361 8.1433 8.1621 8.3114 8.4342 9.0640 9.0823 9.1489 9.1514 9.2089 9.2750 9.6757 9.7087 9.9559 9.9799 10.2561 10.5183 10.6048 10.6624 10.7366 10.9526 11.7907 11.8588 11.9598 12.1118 13.0817 13.1262 13.2923 13.4569 13.9168 13.9408 14.1226 14.2380 14.3052 14.3456 14.7002 14.7774 15.0400 15.0585 15.3439 15.4374 15.5908 15.6417 15.7412 15.8009 16.0117 16.0402 16.4366 16.5024 17.0311 17.0890 17.1012 17.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.5774 0.0727 ( 42626 PWs) bands (ev): -34.7859 -34.7859 -34.7858 -34.7858 -10.8887 -10.8887 -10.8843 -10.8843 -10.8790 -10.8790 -10.8780 -10.8780 -10.8195 -10.8195 -10.8177 -10.8177 -10.8085 -10.8085 -10.8052 -10.8052 -10.8039 -10.8039 -10.8025 -10.8025 -10.7932 -10.7932 -10.7926 -10.7926 -10.6481 -10.6481 -10.6459 -10.6459 -10.6418 -10.6418 -10.6401 -10.6401 -9.8626 -9.8626 -9.8603 -9.8603 -9.8562 -9.8561 -9.8526 -9.8525 -9.8482 -9.8482 -9.8473 -9.8473 -9.7832 -9.7832 -9.7807 -9.7807 -9.7799 -9.7798 -9.7795 -9.7794 -9.7740 -9.7740 -9.7729 -9.7728 -9.7677 -9.7677 -9.7631 -9.7630 -9.7626 -9.7626 -9.7542 -9.7542 -9.7439 -9.7439 -9.7395 -9.7395 -9.6183 -9.6183 -9.6182 -9.6182 -9.6057 -9.6057 -9.6057 -9.6057 -9.6019 -9.6019 -9.6012 -9.6012 2.5094 2.5135 2.5351 2.5390 3.1227 3.1229 3.1364 3.1397 3.2810 3.2849 3.2942 3.3007 3.3954 3.4005 3.4660 3.4710 4.7934 4.8020 4.8964 4.9025 5.0614 5.0748 5.1220 5.1339 5.1878 5.1924 5.2544 5.2568 5.3167 5.3282 5.3623 5.3671 5.6140 5.6254 5.7130 5.7209 5.7764 5.7838 5.8485 5.8824 5.9104 5.9198 6.0497 6.0577 6.1908 6.2157 6.2162 6.2437 6.2782 6.2926 6.4192 6.4248 6.4547 6.4551 6.5954 6.6217 6.7473 6.7799 6.8227 6.8291 6.9358 6.9450 6.9637 6.9881 7.0066 7.0084 7.0801 7.0983 7.1188 7.1534 7.1610 7.1856 7.2044 7.2447 7.2890 7.2979 7.6463 7.6570 7.7972 7.8230 7.9552 7.9925 8.0722 8.0797 8.1399 8.1612 8.2292 8.2973 8.9519 8.9949 9.0562 9.1070 9.5054 9.5668 9.7525 9.8316 9.9191 9.9253 10.0650 10.2443 10.5369 10.6653 10.7007 10.8759 12.0645 12.1173 12.1352 12.2333 12.9858 13.0212 13.0266 13.1260 13.8630 13.8936 14.0073 14.0220 14.7567 14.7611 14.7904 14.9110 15.0614 15.1238 15.3112 15.3842 15.4082 15.4425 15.5142 15.6167 16.3060 16.3571 16.4582 16.5418 16.9005 16.9271 17.0788 17.1008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.3268 ev ! total energy = -1844.03182427 Ry Harris-Foulkes estimate = -1844.03182427 Ry estimated scf accuracy < 6.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -508.48696724 Ry hartree contribution = 404.14903672 Ry xc contribution = -582.93070958 Ry ewald contribution = -1156.76289320 Ry smearing contrib. (-TS) = -0.00029097 Ry convergence has been achieved in 15 iterations Writing output data file LiSn4Au3.save init_run : 19.32s CPU 14.29s WALL ( 1 calls) electrons : 776.49s CPU 590.09s WALL ( 1 calls) Called by init_run: wfcinit : 16.81s CPU 12.78s WALL ( 1 calls) potinit : 0.71s CPU 0.37s WALL ( 1 calls) Called by electrons: c_bands : 583.86s CPU 489.28s WALL ( 16 calls) sum_band : 177.39s CPU 91.75s WALL ( 16 calls) v_of_rho : 0.94s CPU 0.48s WALL ( 16 calls) v_h : 0.23s CPU 0.12s WALL ( 16 calls) v_xc : 0.71s CPU 0.36s WALL ( 16 calls) newd : 13.54s CPU 7.78s WALL ( 16 calls) mix_rho : 0.76s CPU 0.39s WALL ( 16 calls) Called by c_bands: init_us_2 : 2.03s CPU 1.07s WALL ( 330 calls) cegterg : 555.70s CPU 474.60s WALL ( 160 calls) Called by sum_band: sum_band:bec : 9.97s CPU 5.05s WALL ( 160 calls) addusdens : 6.18s CPU 4.15s WALL ( 16 calls) Called by *egterg: h_psi : 382.81s CPU 300.87s WALL ( 722 calls) s_psi : 24.73s CPU 24.63s WALL ( 722 calls) g_psi : 0.51s CPU 0.52s WALL ( 552 calls) cdiaghg : 92.66s CPU 93.05s WALL ( 702 calls) cegterg:over : 24.05s CPU 24.00s WALL ( 552 calls) cegterg:upda : 19.38s CPU 19.42s WALL ( 552 calls) cegterg:last : 7.73s CPU 7.71s WALL ( 160 calls) cdiaghg:chol : 3.01s CPU 3.09s WALL ( 702 calls) cdiaghg:inve : 2.66s CPU 2.62s WALL ( 702 calls) cdiaghg:para : 5.65s CPU 5.82s WALL ( 1404 calls) Called by h_psi: h_psi:vloc : 335.52s CPU 254.17s WALL ( 722 calls) h_psi:vnl : 45.08s CPU 45.10s WALL ( 722 calls) add_vuspsi : 21.55s CPU 21.63s WALL ( 722 calls) General routines calbec : 49.36s CPU 36.68s WALL ( 882 calls) fft : 3.08s CPU 1.59s WALL ( 490 calls) ffts : 0.75s CPU 0.38s WALL ( 128 calls) fftw : 452.94s CPU 310.92s WALL ( 432200 calls) interpolate : 1.42s CPU 0.73s WALL ( 128 calls) Parallel routines fft_scatter : 289.02s CPU 223.98s WALL ( 432818 calls) PWSCF : 13m43.83s CPU 10m35.76s WALL This run was terminated on: 18: 1: 8 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=