Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 41 41 12 1067 1067 165 Max 42 42 13 1072 1072 168 Sum 1507 1507 433 38517 38517 5961 bravais-lattice index = 14 lattice parameter (alat) = 8.2606 a.u. unit-cell volume = 398.5874 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.260624 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 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. # 3 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Mn 15.00 54.93800 Mn( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ir 17.00 192.21700 Ir( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 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 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 278, 56) NL pseudopotentials 0.22 Mb ( 139, 102) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1070) G-vector shells 0.00 Mb ( 313) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 278, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.17 Mb ( 102, 2, 56) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 45.99823, renormalised to 46.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 3.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 13.5 secs total energy = -592.04105256 Ry Harris-Foulkes estimate = -592.97070917 Ry estimated scf accuracy < 1.09794929 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.0 total cpu time spent up to now is 22.5 secs total energy = -591.49769732 Ry Harris-Foulkes estimate = -597.52591335 Ry estimated scf accuracy < 30.73529539 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-03, avg # of iterations = 3.0 total cpu time spent up to now is 31.2 secs total energy = -592.82456412 Ry Harris-Foulkes estimate = -592.90075368 Ry estimated scf accuracy < 0.54718707 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-03, avg # of iterations = 1.0 total cpu time spent up to now is 37.0 secs total energy = -592.86114643 Ry Harris-Foulkes estimate = -592.86303655 Ry estimated scf accuracy < 0.00410813 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-06, avg # of iterations = 3.5 total cpu time spent up to now is 46.1 secs total energy = -592.85990268 Ry Harris-Foulkes estimate = -592.86403428 Ry estimated scf accuracy < 0.02790706 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-06, avg # of iterations = 2.0 total cpu time spent up to now is 52.7 secs total energy = -592.86179890 Ry Harris-Foulkes estimate = -592.86284530 Ry estimated scf accuracy < 0.00686874 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-06, avg # of iterations = 1.5 total cpu time spent up to now is 58.7 secs total energy = -592.86239684 Ry Harris-Foulkes estimate = -592.86262388 Ry estimated scf accuracy < 0.00226932 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-06, avg # of iterations = 1.0 total cpu time spent up to now is 64.6 secs total energy = -592.86250132 Ry Harris-Foulkes estimate = -592.86250295 Ry estimated scf accuracy < 0.00000477 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 72.9 secs total energy = -592.86250181 Ry Harris-Foulkes estimate = -592.86250582 Ry estimated scf accuracy < 0.00003992 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.0 total cpu time spent up to now is 79.4 secs total energy = -592.86250370 Ry Harris-Foulkes estimate = -592.86250371 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 3.6 total cpu time spent up to now is 89.5 secs total energy = -592.86250369 Ry Harris-Foulkes estimate = -592.86250375 Ry estimated scf accuracy < 0.00000063 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 2.8 total cpu time spent up to now is 97.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -77.4551 -77.4551 -64.4795 -64.4795 -44.3251 -44.3251 -34.2546 -34.2546 -33.0533 -33.0533 -33.0533 -33.0533 -30.8220 -30.8220 -30.8220 -30.8220 -7.4729 -7.4729 -7.4729 -7.4729 -6.4804 -6.4804 -6.4319 -6.4319 -6.4319 -6.4319 4.0734 4.0734 10.0657 10.0657 10.0657 10.0657 10.2816 10.2816 11.2848 11.2848 11.2848 11.2848 13.8589 13.8589 13.8589 13.8589 14.1508 14.1508 14.6840 14.6840 14.6840 14.6840 17.7984 17.7984 18.1528 18.1528 18.9217 18.9217 18.9217 18.9217 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 0.0007 0.0007 0.0007 0.0007 0.0000 0.0000 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 0.1750 ( 4822 PWs) bands (ev): -77.4550 -77.4550 -64.4711 -64.4711 -44.3251 -44.3251 -34.2545 -34.2545 -33.0531 -33.0531 -33.0530 -33.0530 -30.8224 -30.8224 -30.8221 -30.8221 -7.4742 -7.4739 -7.4739 -7.4715 -6.4800 -6.4800 -6.4327 -6.4327 -6.4327 -6.4294 4.2985 4.2985 9.9807 9.9807 10.0823 10.2058 10.3398 10.3398 11.2921 11.3430 11.3430 11.4741 13.6906 13.6906 13.7945 13.7990 14.0308 14.0308 14.4090 14.4090 14.4490 14.4737 16.5273 16.5273 18.0324 18.0324 18.3109 18.3109 18.6074 18.6743 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 0.9938 0.9938 0.0713 0.0523 0.0000 0.0000 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 0.3499 ( 4807 PWs) bands (ev): -77.4550 -77.4550 -64.4694 -64.4694 -44.3252 -44.3252 -34.2546 -34.2546 -33.0531 -33.0531 -33.0529 -33.0529 -30.8235 -30.8235 -30.8225 -30.8224 -7.4760 -7.4760 -7.4742 -7.4709 -6.4792 -6.4792 -6.4344 -6.4344 -6.4311 -6.4270 4.9045 4.9045 9.6463 9.6463 10.2195 10.3910 10.5769 10.5769 11.5002 11.5002 11.5391 11.8399 13.1522 13.1522 13.5236 13.5875 13.6320 13.6320 13.8775 13.8775 13.8904 13.9246 14.5245 14.5245 18.0181 18.0181 18.2516 18.2516 18.2677 18.3451 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 0.9999 0.9999 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4838 PWs) bands (ev): -77.4550 -77.4550 -64.4720 -64.4720 -44.3252 -44.3252 -34.2548 -34.2548 -33.0533 -33.0533 -33.0528 -33.0528 -30.8244 -30.8244 -30.8228 -30.8228 -7.4778 -7.4778 -7.4731 -7.4716 -6.4787 -6.4787 -6.4358 -6.4358 -6.4284 -6.4265 5.5726 5.5726 9.2097 9.2097 10.3799 10.4592 10.8110 10.8110 11.6063 11.6063 12.0729 12.3409 12.6415 12.6415 12.9368 13.0654 13.0654 13.1293 13.5075 13.5075 13.5417 13.5578 13.6746 13.6746 17.8554 17.8554 18.0956 18.1285 18.3056 18.3056 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4822 PWs) bands (ev): -77.4550 -77.4550 -64.4711 -64.4711 -44.3251 -44.3251 -34.2545 -34.2545 -33.0531 -33.0531 -33.0530 -33.0530 -30.8224 -30.8224 -30.8221 -30.8221 -7.4742 -7.4739 -7.4739 -7.4715 -6.4800 -6.4800 -6.4327 -6.4327 -6.4327 -6.4294 4.2985 4.2985 9.9807 9.9807 10.0823 10.2058 10.3398 10.3398 11.2921 11.3430 11.3430 11.4741 13.6906 13.6906 13.7945 13.7990 14.0308 14.0308 14.4090 14.4090 14.4490 14.4737 16.5273 16.5273 18.0324 18.0324 18.3109 18.3109 18.6074 18.6743 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 0.9938 0.9938 0.0713 0.0523 0.0000 0.0000 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 0.1650 0.1166 ( 4817 PWs) bands (ev): -77.4550 -77.4550 -64.4706 -64.4706 -44.3251 -44.3251 -34.2545 -34.2545 -33.0531 -33.0531 -33.0530 -33.0530 -30.8226 -30.8226 -30.8220 -30.8220 -7.4747 -7.4747 -7.4723 -7.4723 -6.4799 -6.4799 -6.4333 -6.4333 -6.4304 -6.4304 4.3733 4.3733 9.8392 9.8392 10.2502 10.2502 10.4155 10.4155 11.2901 11.2901 11.4535 11.4535 13.6329 13.6329 13.7630 13.7630 13.9991 13.9991 14.0902 14.0902 14.6984 14.6984 17.0557 17.0557 17.4507 17.4507 17.4925 17.4925 18.3479 18.3479 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 0.9999 0.9999 0.4381 0.4380 0.0000 0.0000 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 0.1650 0.2916 ( 4805 PWs) bands (ev): -77.4550 -77.4550 -64.4692 -64.4692 -44.3252 -44.3251 -34.2547 -34.2547 -33.0532 -33.0532 -33.0529 -33.0529 -30.8234 -30.8233 -30.8223 -30.8223 -7.4762 -7.4754 -7.4742 -7.4711 -6.4795 -6.4793 -6.4343 -6.4335 -6.4311 -6.4279 4.8516 4.8592 9.5759 9.5950 10.3335 10.4560 10.6180 10.6364 11.4004 11.4100 11.5353 11.7238 13.1290 13.2045 13.5063 13.5089 13.5403 13.5805 13.8978 13.9425 14.3592 14.3735 15.2933 15.3132 16.7848 16.8497 17.1550 17.1820 19.0257 19.1113 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 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 0.1650 0.4666 ( 4810 PWs) bands (ev): -77.4550 -77.4550 -64.4693 -64.4693 -44.3252 -44.3252 -34.2548 -34.2548 -33.0533 -33.0532 -33.0529 -33.0529 -30.8241 -30.8240 -30.8228 -30.8227 -7.4777 -7.4774 -7.4740 -7.4713 -6.4790 -6.4786 -6.4351 -6.4349 -6.4293 -6.4270 5.5238 5.5484 9.3258 9.3270 10.3306 10.4544 10.7983 10.8141 11.5547 11.5602 11.8742 12.1362 12.4580 12.5229 13.0762 13.1632 13.2389 13.3627 13.6097 13.6891 13.8000 13.8214 14.0012 14.0047 16.6448 16.7614 16.9675 17.0463 19.0738 19.1634 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 0.9944 0.0488 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4815 PWs) bands (ev): -77.4550 -77.4550 -64.4696 -64.4696 -44.3253 -44.3252 -34.2549 -34.2548 -33.0533 -33.0533 -33.0528 -33.0528 -30.8244 -30.8243 -30.8229 -30.8229 -7.4785 -7.4778 -7.4727 -7.4724 -6.4788 -6.4782 -6.4356 -6.4353 -6.4283 -6.4274 5.7942 5.8320 9.2356 9.2666 10.3120 10.3311 10.7659 10.8360 11.4990 11.5711 12.1721 12.2899 12.3924 12.4362 12.9081 12.9292 13.0987 13.2124 13.4848 13.5422 13.5546 13.5863 13.7914 13.8125 16.4495 16.5228 17.2655 17.3520 18.9819 19.0620 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 0.0877 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4802 PWs) bands (ev): -77.4550 -77.4550 -64.4686 -64.4686 -44.3252 -44.3252 -34.2548 -34.2547 -33.0532 -33.0532 -33.0528 -33.0528 -30.8239 -30.8238 -30.8227 -30.8227 -7.4773 -7.4766 -7.4742 -7.4711 -6.4791 -6.4786 -6.4347 -6.4346 -6.4306 -6.4269 5.2967 5.3194 9.5184 9.5353 10.2827 10.3886 10.6606 10.6649 11.5559 11.5844 11.7199 12.0182 12.5637 12.7393 13.2514 13.2753 13.4441 13.4537 13.6263 13.6603 13.7351 13.7439 14.5326 14.5942 16.2710 16.3193 17.8495 17.9516 18.9297 19.0140 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 0.9999 0.9993 0.8577 0.7598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4806 PWs) bands (ev): -77.4550 -77.4550 -64.4695 -64.4695 -44.3251 -44.3251 -34.2546 -34.2546 -33.0531 -33.0531 -33.0529 -33.0529 -30.8230 -30.8230 -30.8223 -30.8223 -7.4750 -7.4750 -7.4747 -7.4710 -6.4797 -6.4794 -6.4338 -6.4330 -6.4323 -6.4280 4.6493 4.6565 9.7647 9.8216 10.1719 10.3388 10.4611 10.5113 11.3657 11.4377 11.4382 11.6666 13.3235 13.3955 13.6472 13.6710 13.8156 13.8660 13.9140 13.9919 14.1458 14.1976 16.0120 16.0316 16.3066 16.3594 18.5821 18.6869 18.7849 18.8656 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 0.9997 0.9985 0.0160 0.0004 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 0.3299-0.1166 ( 4807 PWs) bands (ev): -77.4550 -77.4550 -64.4694 -64.4694 -44.3252 -44.3252 -34.2546 -34.2546 -33.0531 -33.0531 -33.0528 -33.0528 -30.8235 -30.8235 -30.8225 -30.8224 -7.4760 -7.4760 -7.4742 -7.4709 -6.4792 -6.4792 -6.4344 -6.4344 -6.4311 -6.4270 4.9045 4.9045 9.6463 9.6463 10.2195 10.3910 10.5770 10.5770 11.5002 11.5002 11.5391 11.8399 13.1522 13.1522 13.5236 13.5875 13.6320 13.6320 13.8775 13.8775 13.8904 13.9246 14.5245 14.5245 18.0181 18.0181 18.2516 18.2516 18.2677 18.3451 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 0.9999 0.9999 0.0002 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4805 PWs) bands (ev): -77.4550 -77.4550 -64.4692 -64.4692 -44.3252 -44.3251 -34.2547 -34.2547 -33.0532 -33.0532 -33.0529 -33.0529 -30.8234 -30.8233 -30.8223 -30.8223 -7.4762 -7.4754 -7.4742 -7.4711 -6.4795 -6.4793 -6.4343 -6.4335 -6.4311 -6.4279 4.8516 4.8592 9.5759 9.5950 10.3335 10.4560 10.6180 10.6364 11.4004 11.4100 11.5353 11.7238 13.1290 13.2045 13.5063 13.5089 13.5403 13.5805 13.8978 13.9425 14.3592 14.3735 15.2933 15.3132 16.7848 16.8497 17.1550 17.1820 19.0257 19.1113 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 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 0.3299 0.2333 ( 4833 PWs) bands (ev): -77.4550 -77.4550 -64.4718 -64.4718 -44.3252 -44.3252 -34.2549 -34.2549 -33.0534 -33.0534 -33.0530 -33.0530 -30.8236 -30.8236 -30.8223 -30.8223 -7.4770 -7.4770 -7.4726 -7.4726 -6.4793 -6.4793 -6.4341 -6.4341 -6.4288 -6.4288 5.1852 5.1852 9.2359 9.2359 10.6861 10.6861 10.8832 10.8832 11.4098 11.4098 11.6253 11.6253 12.8050 12.8050 13.2981 13.2981 13.3960 13.3960 13.9878 13.9878 14.6663 14.6663 15.4710 15.4710 15.7899 15.7899 16.0118 16.0118 18.1481 18.1481 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 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 0.3299 0.4082 ( 4817 PWs) bands (ev): -77.4550 -77.4550 -64.4699 -64.4699 -44.3253 -44.3253 -34.2550 -34.2550 -33.0534 -33.0534 -33.0531 -33.0531 -30.8240 -30.8238 -30.8227 -30.8226 -7.4784 -7.4772 -7.4746 -7.4716 -6.4792 -6.4789 -6.4347 -6.4340 -6.4286 -6.4281 5.7424 5.7686 9.0071 9.0126 10.6564 10.7406 11.0816 11.0855 11.4534 11.4925 11.7749 11.9320 12.2422 12.3092 13.1280 13.1704 13.1898 13.3243 13.8728 13.9272 14.1563 14.1624 14.3895 14.4161 15.4350 15.5056 15.6835 15.7214 18.6091 18.6434 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 0.0002 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 0.3299-0.6415 ( 4835 PWs) bands (ev): -77.4550 -77.4550 -64.4716 -64.4716 -44.3253 -44.3253 -34.2551 -34.2550 -33.0535 -33.0534 -33.0532 -33.0532 -30.8241 -30.8239 -30.8231 -30.8230 -7.4787 -7.4785 -7.4740 -7.4720 -6.4789 -6.4782 -6.4353 -6.4332 -6.4295 -6.4279 6.0970 6.1598 9.1672 9.2207 10.1944 10.2851 10.8931 11.1016 11.3228 11.4561 11.9563 12.0456 12.3554 12.3771 12.9965 13.0547 13.0776 13.3143 13.6246 13.6267 13.7099 13.7254 13.8685 13.9332 15.3271 15.4088 15.9971 16.0995 18.8176 18.8873 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 0.9999 0.9747 0.9251 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4808 PWs) bands (ev): -77.4550 -77.4550 -64.4689 -64.4689 -44.3253 -44.3252 -34.2550 -34.2549 -33.0533 -33.0532 -33.0530 -33.0530 -30.8241 -30.8239 -30.8230 -30.8230 -7.4788 -7.4777 -7.4733 -7.4722 -6.4789 -6.4780 -6.4352 -6.4334 -6.4308 -6.4273 5.8410 5.8967 9.6203 9.6817 9.9273 9.9521 10.7047 10.8948 11.4569 11.5153 11.9090 12.0842 12.3317 12.3344 13.0223 13.0277 13.2699 13.3560 13.5229 13.5506 13.6708 13.6884 14.3826 14.4402 15.2478 15.3073 16.7936 16.9089 18.8907 18.9799 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 0.9985 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4802 PWs) bands (ev): -77.4550 -77.4550 -64.4686 -64.4686 -44.3252 -44.3252 -34.2548 -34.2547 -33.0532 -33.0532 -33.0528 -33.0528 -30.8239 -30.8238 -30.8227 -30.8227 -7.4773 -7.4766 -7.4742 -7.4711 -6.4791 -6.4786 -6.4347 -6.4346 -6.4306 -6.4269 5.2967 5.3194 9.5184 9.5353 10.2827 10.3886 10.6606 10.6649 11.5559 11.5844 11.7199 12.0182 12.5637 12.7393 13.2514 13.2753 13.4441 13.4537 13.6263 13.6603 13.7351 13.7439 14.5326 14.5942 16.2710 16.3193 17.8495 17.9516 18.9297 19.0140 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 0.9999 0.9993 0.8577 0.7598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4838 PWs) bands (ev): -77.4550 -77.4550 -64.4720 -64.4720 -44.3252 -44.3252 -34.2548 -34.2548 -33.0533 -33.0533 -33.0528 -33.0528 -30.8244 -30.8244 -30.8228 -30.8228 -7.4778 -7.4778 -7.4731 -7.4716 -6.4787 -6.4787 -6.4358 -6.4358 -6.4284 -6.4265 5.5726 5.5726 9.2097 9.2097 10.3799 10.4592 10.8110 10.8110 11.6063 11.6063 12.0729 12.3409 12.6415 12.6415 12.9368 13.0654 13.0654 13.1293 13.5075 13.5075 13.5417 13.5578 13.6746 13.6746 17.8554 17.8554 18.0956 18.1285 18.3056 18.3056 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4810 PWs) bands (ev): -77.4550 -77.4550 -64.4693 -64.4693 -44.3252 -44.3252 -34.2548 -34.2548 -33.0533 -33.0532 -33.0529 -33.0529 -30.8241 -30.8240 -30.8228 -30.8227 -7.4777 -7.4774 -7.4740 -7.4713 -6.4790 -6.4786 -6.4351 -6.4349 -6.4293 -6.4270 5.5238 5.5484 9.3258 9.3270 10.3306 10.4544 10.7983 10.8141 11.5547 11.5602 11.8742 12.1362 12.4580 12.5229 13.0762 13.1632 13.2389 13.3627 13.6097 13.6891 13.8000 13.8214 14.0012 14.0047 16.6448 16.7614 16.9675 17.0463 19.0738 19.1634 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 0.9944 0.0488 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4817 PWs) bands (ev): -77.4550 -77.4550 -64.4699 -64.4699 -44.3253 -44.3253 -34.2550 -34.2550 -33.0534 -33.0534 -33.0531 -33.0531 -30.8240 -30.8238 -30.8227 -30.8226 -7.4784 -7.4772 -7.4746 -7.4716 -6.4792 -6.4789 -6.4347 -6.4340 -6.4286 -6.4281 5.7424 5.7686 9.0071 9.0126 10.6564 10.7406 11.0816 11.0855 11.4534 11.4925 11.7749 11.9320 12.2422 12.3092 13.1280 13.1704 13.1898 13.3243 13.8728 13.9272 14.1563 14.1624 14.3895 14.4161 15.4350 15.5056 15.6835 15.7214 18.6091 18.6434 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 0.0002 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 0.4949 0.3499 ( 4804 PWs) bands (ev): -77.4550 -77.4550 -64.4687 -64.4687 -44.3253 -44.3253 -34.2551 -34.2551 -33.0534 -33.0534 -33.0532 -33.0532 -30.8239 -30.8239 -30.8225 -30.8225 -7.4787 -7.4787 -7.4731 -7.4731 -6.4793 -6.4793 -6.4345 -6.4345 -6.4275 -6.4275 6.1302 6.1302 8.6098 8.6098 11.0268 11.0268 11.2070 11.2070 11.6920 11.6920 11.7540 11.7540 12.0214 12.0214 13.1569 13.1569 13.2301 13.2301 13.9860 13.9860 14.2587 14.2587 14.3780 14.3780 14.6892 14.6892 15.1452 15.1452 18.1144 18.1144 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 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 0.4949-0.6999 ( 4850 PWs) bands (ev): -77.4550 -77.4550 -64.4731 -64.4731 -44.3254 -44.3253 -34.2553 -34.2552 -33.0535 -33.0535 -33.0534 -33.0534 -30.8240 -30.8239 -30.8229 -30.8228 -7.4793 -7.4781 -7.4748 -7.4719 -6.4792 -6.4789 -6.4352 -6.4332 -6.4287 -6.4273 6.2940 6.3410 8.6532 8.6820 10.7372 10.9081 11.0977 11.2898 11.3360 11.5088 11.8755 11.8799 12.2252 12.2590 12.9422 13.1688 13.2072 13.3190 13.7507 13.7728 13.8426 13.8526 13.9460 14.0276 15.0324 15.0599 15.1350 15.1457 18.5073 18.5302 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 0.6578 0.2741 0.0022 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4835 PWs) bands (ev): -77.4550 -77.4550 -64.4716 -64.4716 -44.3253 -44.3253 -34.2551 -34.2550 -33.0535 -33.0534 -33.0532 -33.0532 -30.8241 -30.8239 -30.8231 -30.8230 -7.4787 -7.4785 -7.4740 -7.4720 -6.4789 -6.4782 -6.4353 -6.4332 -6.4295 -6.4279 6.0970 6.1598 9.1672 9.2207 10.1944 10.2851 10.8931 11.1016 11.3228 11.4561 11.9563 12.0456 12.3554 12.3771 12.9965 13.0547 13.0776 13.3143 13.6246 13.6267 13.7099 13.7254 13.8685 13.9332 15.3271 15.4088 15.9971 16.0995 18.8176 18.8873 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 0.9999 0.9747 0.9251 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4815 PWs) bands (ev): -77.4550 -77.4550 -64.4696 -64.4696 -44.3253 -44.3252 -34.2549 -34.2548 -33.0533 -33.0533 -33.0528 -33.0528 -30.8244 -30.8243 -30.8229 -30.8229 -7.4785 -7.4778 -7.4727 -7.4724 -6.4788 -6.4782 -6.4356 -6.4353 -6.4283 -6.4274 5.7942 5.8320 9.2356 9.2666 10.3120 10.3311 10.7659 10.8360 11.4990 11.5711 12.1721 12.2899 12.3924 12.4362 12.9081 12.9292 13.0987 13.2124 13.4848 13.5422 13.5546 13.5863 13.7914 13.8125 16.4495 16.5228 17.2655 17.3520 18.9819 19.0620 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 0.0878 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4805 PWs) bands (ev): -77.4550 -77.4550 -64.4692 -64.4692 -44.3252 -44.3251 -34.2547 -34.2547 -33.0532 -33.0532 -33.0529 -33.0529 -30.8234 -30.8233 -30.8223 -30.8223 -7.4762 -7.4754 -7.4742 -7.4711 -6.4795 -6.4793 -6.4343 -6.4335 -6.4311 -6.4279 4.8516 4.8592 9.5759 9.5950 10.3335 10.4560 10.6180 10.6364 11.4004 11.4100 11.5353 11.7238 13.1290 13.2045 13.5063 13.5089 13.5403 13.5805 13.8978 13.9425 14.3592 14.3735 15.2933 15.3132 16.7848 16.8497 17.1550 17.1820 19.0257 19.1113 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 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 = 0.1429 0.2474-0.0000 ( 4806 PWs) bands (ev): -77.4550 -77.4550 -64.4695 -64.4695 -44.3251 -44.3251 -34.2546 -34.2546 -33.0531 -33.0531 -33.0529 -33.0529 -30.8230 -30.8230 -30.8223 -30.8223 -7.4750 -7.4750 -7.4747 -7.4710 -6.4797 -6.4794 -6.4338 -6.4330 -6.4323 -6.4280 4.6493 4.6565 9.7647 9.8216 10.1719 10.3388 10.4611 10.5113 11.3657 11.4377 11.4382 11.6666 13.3235 13.3955 13.6472 13.6710 13.8156 13.8660 13.9140 13.9919 14.1458 14.1976 16.0120 16.0317 16.3066 16.3594 18.5821 18.6869 18.7849 18.8656 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 0.9997 0.9985 0.0160 0.0004 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 = 0.1429 0.2474 0.3499 ( 4807 PWs) bands (ev): -77.4550 -77.4550 -64.4691 -64.4691 -44.3252 -44.3252 -34.2549 -34.2548 -33.0533 -33.0532 -33.0530 -33.0529 -30.8238 -30.8237 -30.8227 -30.8226 -7.4778 -7.4756 -7.4755 -7.4711 -6.4792 -6.4787 -6.4345 -6.4340 -6.4303 -6.4275 5.3777 5.4024 9.3700 9.3772 10.4181 10.4986 10.7933 10.8448 11.4679 11.5456 11.6900 11.9348 12.4420 12.6372 13.2233 13.2353 13.3494 13.4177 13.7862 13.8604 13.9184 13.9747 15.0941 15.1758 15.3968 15.4507 16.5470 16.7782 19.7154 19.7536 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 0.1233 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4822 PWs) bands (ev): -77.4550 -77.4550 -64.4703 -64.4703 -44.3253 -44.3252 -34.2550 -34.2550 -33.0534 -33.0533 -33.0531 -33.0530 -30.8241 -30.8239 -30.8230 -30.8230 -7.4788 -7.4776 -7.4745 -7.4715 -6.4789 -6.4782 -6.4352 -6.4338 -6.4294 -6.4279 5.9222 5.9766 9.3457 9.3892 10.0668 10.1714 10.8666 11.0546 11.4022 11.5398 11.9526 12.1108 12.2281 12.3860 12.9559 13.0226 13.1900 13.3495 13.5686 13.5958 13.7138 13.7257 14.0729 14.0970 15.5345 15.6513 16.0762 16.3155 19.8835 19.9860 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 0.9665 0.9234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4810 PWs) bands (ev): -77.4550 -77.4550 -64.4693 -64.4693 -44.3252 -44.3252 -34.2548 -34.2548 -33.0533 -33.0532 -33.0529 -33.0529 -30.8241 -30.8240 -30.8228 -30.8227 -7.4777 -7.4774 -7.4740 -7.4713 -6.4790 -6.4786 -6.4351 -6.4349 -6.4293 -6.4270 5.5238 5.5484 9.3258 9.3270 10.3306 10.4544 10.7983 10.8141 11.5547 11.5602 11.8742 12.1362 12.4580 12.5229 13.0762 13.1632 13.2389 13.3627 13.6097 13.6891 13.8000 13.8214 14.0012 14.0047 16.6448 16.7614 16.9675 17.0463 19.0738 19.1634 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 0.9944 0.0488 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4802 PWs) bands (ev): -77.4550 -77.4550 -64.4686 -64.4686 -44.3252 -44.3252 -34.2548 -34.2547 -33.0532 -33.0532 -33.0528 -33.0528 -30.8239 -30.8238 -30.8227 -30.8227 -7.4773 -7.4766 -7.4742 -7.4711 -6.4791 -6.4786 -6.4347 -6.4346 -6.4306 -6.4269 5.2967 5.3194 9.5184 9.5353 10.2827 10.3886 10.6606 10.6649 11.5559 11.5844 11.7199 12.0182 12.5637 12.7393 13.2514 13.2753 13.4441 13.4537 13.6263 13.6603 13.7351 13.7439 14.5326 14.5942 16.2710 16.3193 17.8495 17.9516 18.9297 19.0140 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 0.9999 0.9993 0.8577 0.7598 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4807 PWs) bands (ev): -77.4550 -77.4550 -64.4691 -64.4691 -44.3252 -44.3252 -34.2549 -34.2548 -33.0533 -33.0532 -33.0530 -33.0529 -30.8238 -30.8237 -30.8227 -30.8226 -7.4778 -7.4756 -7.4755 -7.4711 -6.4792 -6.4787 -6.4345 -6.4340 -6.4303 -6.4275 5.3777 5.4024 9.3700 9.3772 10.4181 10.4986 10.7933 10.8448 11.4679 11.5456 11.6900 11.9348 12.4420 12.6372 13.2233 13.2353 13.3494 13.4177 13.7862 13.8604 13.9184 13.9746 15.0941 15.1758 15.3968 15.4507 16.5470 16.7782 19.7154 19.7536 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 0.1233 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4817 PWs) bands (ev): -77.4550 -77.4550 -64.4699 -64.4699 -44.3253 -44.3253 -34.2550 -34.2550 -33.0534 -33.0534 -33.0531 -33.0531 -30.8240 -30.8238 -30.8227 -30.8226 -7.4784 -7.4772 -7.4746 -7.4716 -6.4792 -6.4789 -6.4347 -6.4340 -6.4286 -6.4281 5.7424 5.7686 9.0071 9.0126 10.6564 10.7406 11.0816 11.0855 11.4534 11.4925 11.7749 11.9320 12.2422 12.3092 13.1280 13.1704 13.1898 13.3243 13.8728 13.9272 14.1563 14.1624 14.3895 14.4161 15.4350 15.5056 15.6835 15.7214 18.6091 18.6434 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4821 PWs) bands (ev): -77.4550 -77.4550 -64.4702 -64.4702 -44.3253 -44.3253 -34.2552 -34.2551 -33.0535 -33.0534 -33.0533 -33.0532 -30.8240 -30.8238 -30.8230 -30.8229 -7.4791 -7.4771 -7.4760 -7.4713 -6.4790 -6.4786 -6.4352 -6.4328 -6.4289 -6.4283 6.1533 6.2078 8.9174 8.9533 10.3841 10.5768 11.0599 11.3032 11.3529 11.7088 11.8272 11.9762 12.1293 12.3045 12.9235 13.0492 13.1961 13.3245 13.6753 13.7002 13.8787 13.8863 14.1250 14.1700 15.0019 15.0480 15.2909 15.4475 19.3114 19.3203 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 0.9980 0.9875 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4816 PWs) bands (ev): -77.4550 -77.4550 -64.4696 -64.4696 -44.3253 -44.3253 -34.2552 -34.2551 -33.0534 -33.0533 -33.0532 -33.0532 -30.8239 -30.8236 -30.8233 -30.8232 -7.4785 -7.4784 -7.4756 -7.4713 -6.4788 -6.4782 -6.4353 -6.4314 -6.4307 -6.4285 6.2300 6.3059 9.3275 9.4172 9.8062 9.9077 10.9566 11.2814 11.4547 11.5352 11.9312 12.0103 12.3343 12.4782 12.7301 12.9837 13.1218 13.3849 13.5596 13.6407 13.6721 13.7332 13.9312 13.9976 15.0670 15.1199 15.4338 15.5977 19.8555 19.9648 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 0.9998 0.9984 0.8739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4822 PWs) bands (ev): -77.4550 -77.4550 -64.4703 -64.4703 -44.3253 -44.3252 -34.2550 -34.2550 -33.0534 -33.0533 -33.0530 -33.0530 -30.8241 -30.8239 -30.8230 -30.8230 -7.4788 -7.4776 -7.4745 -7.4715 -6.4789 -6.4782 -6.4352 -6.4338 -6.4294 -6.4279 5.9222 5.9766 9.3457 9.3892 10.0668 10.1714 10.8666 11.0546 11.4022 11.5398 11.9526 12.1108 12.2281 12.3860 12.9559 13.0226 13.1900 13.3495 13.5686 13.5958 13.7138 13.7257 14.0729 14.0970 15.5345 15.6513 16.0762 16.3155 19.8835 19.9860 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 0.9666 0.9234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4815 PWs) bands (ev): -77.4550 -77.4550 -64.4696 -64.4696 -44.3253 -44.3252 -34.2549 -34.2548 -33.0533 -33.0533 -33.0528 -33.0528 -30.8244 -30.8243 -30.8229 -30.8229 -7.4785 -7.4778 -7.4727 -7.4724 -6.4788 -6.4782 -6.4356 -6.4353 -6.4283 -6.4274 5.7942 5.8320 9.2356 9.2666 10.3120 10.3311 10.7659 10.8360 11.4990 11.5711 12.1721 12.2899 12.3924 12.4362 12.9081 12.9292 13.0987 13.2124 13.4848 13.5421 13.5546 13.5863 13.7914 13.8125 16.4495 16.5228 17.2655 17.3520 18.9819 19.0620 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 0.0878 0.0201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4822 PWs) bands (ev): -77.4550 -77.4550 -64.4703 -64.4703 -44.3253 -44.3252 -34.2550 -34.2550 -33.0534 -33.0533 -33.0530 -33.0530 -30.8241 -30.8239 -30.8230 -30.8230 -7.4788 -7.4776 -7.4745 -7.4715 -6.4789 -6.4782 -6.4352 -6.4338 -6.4294 -6.4279 5.9222 5.9766 9.3457 9.3892 10.0668 10.1714 10.8666 11.0546 11.4022 11.5398 11.9526 12.1108 12.2281 12.3860 12.9559 13.0226 13.1900 13.3495 13.5686 13.5958 13.7138 13.7257 14.0729 14.0970 15.5345 15.6513 16.0762 16.3155 19.8835 19.9860 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 0.9665 0.9234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4821 PWs) bands (ev): -77.4550 -77.4550 -64.4702 -64.4702 -44.3253 -44.3253 -34.2552 -34.2551 -33.0535 -33.0534 -33.0533 -33.0532 -30.8240 -30.8238 -30.8230 -30.8229 -7.4791 -7.4771 -7.4760 -7.4713 -6.4790 -6.4786 -6.4352 -6.4328 -6.4289 -6.4283 6.1533 6.2078 8.9174 8.9533 10.3841 10.5768 11.0599 11.3032 11.3529 11.7088 11.8272 11.9762 12.1293 12.3045 12.9235 13.0492 13.1961 13.3245 13.6753 13.7002 13.8787 13.8863 14.1250 14.1700 15.0019 15.0480 15.2909 15.4475 19.3114 19.3203 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 0.9980 0.9875 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4850 PWs) bands (ev): -77.4550 -77.4550 -64.4731 -64.4731 -44.3254 -44.3253 -34.2553 -34.2552 -33.0536 -33.0535 -33.0534 -33.0534 -30.8240 -30.8239 -30.8229 -30.8228 -7.4793 -7.4781 -7.4748 -7.4719 -6.4792 -6.4789 -6.4352 -6.4332 -6.4287 -6.4273 6.2940 6.3410 8.6532 8.6820 10.7372 10.9081 11.0977 11.2898 11.3360 11.5088 11.8755 11.8799 12.2252 12.2590 12.9422 13.1688 13.2072 13.3190 13.7507 13.7728 13.8426 13.8526 13.9460 14.0276 15.0324 15.0599 15.1350 15.1457 18.5073 18.5302 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 0.6578 0.2741 0.0022 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4835 PWs) bands (ev): -77.4550 -77.4550 -64.4716 -64.4716 -44.3253 -44.3253 -34.2551 -34.2550 -33.0535 -33.0534 -33.0532 -33.0532 -30.8241 -30.8239 -30.8231 -30.8230 -7.4787 -7.4785 -7.4740 -7.4720 -6.4789 -6.4782 -6.4353 -6.4332 -6.4295 -6.4279 6.0970 6.1598 9.1672 9.2207 10.1944 10.2851 10.8931 11.1016 11.3228 11.4561 11.9563 12.0456 12.3554 12.3771 12.9965 13.0547 13.0776 13.3143 13.6246 13.6267 13.7099 13.7254 13.8685 13.9332 15.3271 15.4088 15.9971 16.0995 18.8176 18.8873 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 0.9999 0.9747 0.9251 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4822 PWs) bands (ev): -77.4550 -77.4550 -64.4703 -64.4703 -44.3253 -44.3252 -34.2550 -34.2550 -33.0534 -33.0533 -33.0530 -33.0530 -30.8241 -30.8239 -30.8230 -30.8230 -7.4788 -7.4776 -7.4745 -7.4715 -6.4789 -6.4782 -6.4352 -6.4338 -6.4294 -6.4279 5.9222 5.9766 9.3457 9.3892 10.0668 10.1714 10.8666 11.0546 11.4022 11.5398 11.9526 12.1108 12.2281 12.3860 12.9559 13.0226 13.1900 13.3495 13.5686 13.5958 13.7138 13.7257 14.0729 14.0970 15.5345 15.6513 16.0762 16.3155 19.8835 19.9860 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 0.9665 0.9234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4808 PWs) bands (ev): -77.4550 -77.4550 -64.4689 -64.4689 -44.3253 -44.3252 -34.2550 -34.2549 -33.0534 -33.0532 -33.0530 -33.0529 -30.8241 -30.8239 -30.8230 -30.8230 -7.4788 -7.4777 -7.4733 -7.4722 -6.4789 -6.4780 -6.4352 -6.4334 -6.4308 -6.4273 5.8410 5.8967 9.6203 9.6817 9.9273 9.9521 10.7047 10.8948 11.4569 11.5153 11.9090 12.0842 12.3317 12.3344 13.0223 13.0277 13.2699 13.3560 13.5229 13.5506 13.6708 13.6884 14.3826 14.4402 15.2478 15.3073 16.7936 16.9089 18.8907 18.9799 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 0.9985 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4816 PWs) bands (ev): -77.4550 -77.4550 -64.4696 -64.4696 -44.3253 -44.3253 -34.2552 -34.2551 -33.0534 -33.0533 -33.0532 -33.0532 -30.8239 -30.8236 -30.8233 -30.8232 -7.4785 -7.4784 -7.4756 -7.4713 -6.4788 -6.4782 -6.4353 -6.4314 -6.4307 -6.4285 6.2300 6.3059 9.3275 9.4172 9.8062 9.9077 10.9566 11.2814 11.4547 11.5352 11.9312 12.0103 12.3343 12.4782 12.7301 12.9837 13.1218 13.3849 13.5596 13.6407 13.6721 13.7332 13.9312 13.9976 15.0670 15.1199 15.4338 15.5977 19.8555 19.9648 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 0.9998 0.9984 0.8739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7596 ev ! total energy = -592.86250371 Ry Harris-Foulkes estimate = -592.86250372 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -239.14711325 Ry hartree contribution = 142.98686033 Ry xc contribution = -108.97381246 Ry ewald contribution = -387.72809091 Ry smearing contrib. (-TS) = -0.00034742 Ry convergence has been achieved in 12 iterations Writing output data file MnSnIr.save init_run : 5.16s CPU 2.74s WALL ( 1 calls) electrons : 177.10s CPU 92.09s WALL ( 1 calls) Called by init_run: wfcinit : 4.20s CPU 2.22s WALL ( 1 calls) potinit : 0.06s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 149.88s CPU 77.78s WALL ( 12 calls) sum_band : 24.39s CPU 12.86s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.11s CPU 0.06s WALL ( 13 calls) newd : 2.55s CPU 1.29s WALL ( 13 calls) mix_rho : 0.12s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.24s WALL ( 1100 calls) cegterg : 145.02s CPU 75.33s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.86s CPU 1.95s WALL ( 528 calls) addusdens : 0.74s CPU 0.44s WALL ( 12 calls) Called by *egterg: h_psi : 99.28s CPU 52.10s WALL ( 1876 calls) s_psi : 3.84s CPU 1.90s WALL ( 1876 calls) g_psi : 0.20s CPU 0.08s WALL ( 1304 calls) cdiaghg : 32.65s CPU 16.55s WALL ( 1832 calls) cegterg:over : 4.36s CPU 2.28s WALL ( 1304 calls) cegterg:upda : 3.32s CPU 1.69s WALL ( 1304 calls) cegterg:last : 1.25s CPU 0.69s WALL ( 528 calls) cdiaghg:chol : 1.97s CPU 0.92s WALL ( 1832 calls) cdiaghg:inve : 0.95s CPU 0.52s WALL ( 1832 calls) cdiaghg:para : 1.71s CPU 0.90s WALL ( 3664 calls) Called by h_psi: h_psi:vloc : 88.98s CPU 46.73s WALL ( 1876 calls) h_psi:vnl : 10.11s CPU 5.26s WALL ( 1876 calls) add_vuspsi : 6.02s CPU 3.14s WALL ( 1876 calls) General routines calbec : 5.55s CPU 2.88s WALL ( 2404 calls) fft : 0.23s CPU 0.13s WALL ( 243 calls) fftw : 100.08s CPU 52.72s WALL ( 359780 calls) Parallel routines fft_scatter : 41.73s CPU 21.86s WALL ( 360023 calls) PWSCF : 3m 7.02s CPU 1m40.91s WALL This run was terminated on: 4: 1:45 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=