Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:12:36 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 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 58 41 11 3076 1833 263 Max 59 42 12 3083 1862 268 Sum 4231 3013 823 221653 133099 19097 bravais-lattice index = 14 lattice parameter (alat) = 13.8347 a.u. unit-cell volume = 2293.4944 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 210.00 number of Kohn-Sham states= 252 kinetic-energy cutoff = 57.0000 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)= 13.834684 celldm(2)= 1.000000 celldm(3)= 1.000137 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 1.000137 ) 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 0.999863 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 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 Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) Ir 17.00 192.21700 Ir( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 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 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 [0,0,1] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 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 ) ( 0.5000683 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000683 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.5000683 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.5000683 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000683 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000683 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3332878), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.3332878), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.3332878), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 221653 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 133099 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.87 Mb ( 486, 252) NL pseudopotentials 1.87 Mb ( 243, 504) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 3076) G-vector shells 0.01 Mb ( 1567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.48 Mb ( 486, 1008) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 3.88 Mb ( 504, 2, 252) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 209.97953, renormalised to 210.00000 Starting wfc are 336 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 9.5 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.46E-04, avg # of iterations = 2.5 total cpu time spent up to now is 24.6 secs total energy = -2388.05694164 Ry Harris-Foulkes estimate = -2389.08648649 Ry estimated scf accuracy < 1.34017180 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 5.8 total cpu time spent up to now is 41.6 secs total energy = -2386.40468494 Ry Harris-Foulkes estimate = -2390.59926220 Ry estimated scf accuracy < 17.24852138 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-04, avg # of iterations = 4.0 total cpu time spent up to now is 55.3 secs total energy = -2388.57131243 Ry Harris-Foulkes estimate = -2388.92300633 Ry estimated scf accuracy < 1.24769320 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 2.3 total cpu time spent up to now is 64.4 secs total energy = -2388.70036876 Ry Harris-Foulkes estimate = -2388.85026546 Ry estimated scf accuracy < 0.56529684 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-04, avg # of iterations = 2.2 total cpu time spent up to now is 72.8 secs total energy = -2388.76148282 Ry Harris-Foulkes estimate = -2388.77298970 Ry estimated scf accuracy < 0.03856976 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-05, avg # of iterations = 6.0 total cpu time spent up to now is 87.2 secs total energy = -2388.77005214 Ry Harris-Foulkes estimate = -2388.77047328 Ry estimated scf accuracy < 0.00104395 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-07, avg # of iterations = 2.8 total cpu time spent up to now is 97.3 secs total energy = -2388.77024337 Ry Harris-Foulkes estimate = -2388.77028593 Ry estimated scf accuracy < 0.00014036 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-08, avg # of iterations = 3.2 total cpu time spent up to now is 107.4 secs total energy = -2388.77026615 Ry Harris-Foulkes estimate = -2388.77027719 Ry estimated scf accuracy < 0.00003299 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-08, avg # of iterations = 2.0 total cpu time spent up to now is 116.3 secs total energy = -2388.77027062 Ry Harris-Foulkes estimate = -2388.77027170 Ry estimated scf accuracy < 0.00000427 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 4.5 total cpu time spent up to now is 126.8 secs total energy = -2388.77027123 Ry Harris-Foulkes estimate = -2388.77027125 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-11, avg # of iterations = 5.3 total cpu time spent up to now is 143.0 secs total energy = -2388.77027127 Ry Harris-Foulkes estimate = -2388.77027127 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-12, avg # of iterations = 2.2 total cpu time spent up to now is 151.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16581 PWs) bands (ev): -76.3960 -76.3960 -76.3957 -76.3957 -76.1988 -76.1988 -76.1986 -76.1986 -76.1974 -76.1974 -76.1973 -76.1973 -43.2805 -43.2805 -43.2791 -43.2791 -43.0659 -43.0659 -43.0655 -43.0655 -43.0598 -43.0598 -43.0594 -43.0594 -29.8125 -29.8125 -29.8109 -29.8109 -29.8093 -29.8093 -29.7957 -29.7957 -29.5962 -29.5962 -29.5933 -29.5933 -29.5904 -29.5904 -29.5887 -29.5887 -29.5583 -29.5583 -29.5566 -29.5566 -29.5186 -29.5186 -29.5165 -29.5165 -6.5030 -6.5030 -6.4990 -6.4990 -6.4886 -6.4886 -6.4807 -6.4807 -6.4802 -6.4802 -6.4794 -6.4794 -6.4662 -6.4662 -6.4614 -6.4614 -6.4598 -6.4598 -6.4589 -6.4589 -6.4577 -6.4577 -6.4548 -6.4548 -5.4961 -5.4961 -5.4844 -5.4844 -5.4824 -5.4824 -5.4747 -5.4747 -5.4668 -5.4668 -5.4638 -5.4638 -5.4588 -5.4588 -5.4515 -5.4515 -5.4422 -5.4422 -5.4410 -5.4410 -5.4384 -5.4384 -5.4361 -5.4361 -5.4256 -5.4256 -5.4217 -5.4217 -5.4188 -5.4188 -5.4171 -5.4171 -5.4129 -5.4129 -5.3984 -5.3984 4.4686 4.4686 6.6939 6.6939 7.0165 7.0165 7.0701 7.0701 7.5232 7.5232 7.5993 7.5993 8.9275 8.9275 8.9914 8.9914 10.4933 10.4933 10.5202 10.5202 10.5387 10.5387 10.5868 10.5868 10.6915 10.6915 10.7009 10.7009 10.7302 10.7302 11.1786 11.1786 11.2322 11.2322 11.4324 11.4324 11.4685 11.4685 11.5399 11.5399 11.5505 11.5505 11.6973 11.6973 11.8796 11.8796 11.9580 11.9580 12.0202 12.0202 12.1025 12.1025 12.1179 12.1179 12.2510 12.2510 12.4669 12.4669 12.5593 12.5593 12.5885 12.5885 12.9240 12.9240 12.9504 12.9504 12.9643 12.9643 13.2686 13.2686 13.3674 13.3674 13.4443 13.4443 13.5027 13.5027 13.5371 13.5371 13.5611 13.5611 13.9229 13.9229 13.9699 13.9699 14.0346 14.0346 14.1202 14.1202 14.1824 14.1824 14.3288 14.3288 14.9346 14.9346 15.1045 15.1045 15.1925 15.1925 15.2422 15.2422 15.2506 15.2506 15.6882 15.6882 16.2482 16.2482 16.2577 16.2577 16.3550 16.3550 16.4771 16.4771 16.9075 16.9075 16.9079 16.9079 17.0033 17.0033 17.0749 17.0749 17.1321 17.1321 17.1398 17.1398 17.4095 17.4095 17.4553 17.4553 17.4854 17.4854 17.5007 17.5007 17.8157 17.8157 17.8623 17.8623 18.4018 18.4018 18.4146 18.4146 18.4761 18.4761 18.5334 18.5335 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 ( 16683 PWs) bands (ev): -76.3960 -76.3960 -76.3958 -76.3958 -76.1988 -76.1988 -76.1987 -76.1987 -76.1974 -76.1974 -76.1974 -76.1974 -43.2802 -43.2802 -43.2796 -43.2796 -43.0659 -43.0659 -43.0656 -43.0656 -43.0599 -43.0599 -43.0596 -43.0596 -29.8122 -29.8121 -29.8113 -29.8113 -29.8059 -29.8059 -29.7992 -29.7992 -29.5955 -29.5954 -29.5940 -29.5940 -29.5900 -29.5900 -29.5892 -29.5892 -29.5574 -29.5574 -29.5564 -29.5564 -29.5187 -29.5187 -29.5176 -29.5176 -6.4980 -6.4980 -6.4955 -6.4936 -6.4888 -6.4888 -6.4870 -6.4834 -6.4834 -6.4833 -6.4812 -6.4812 -6.4661 -6.4621 -6.4616 -6.4616 -6.4614 -6.4612 -6.4612 -6.4588 -6.4567 -6.4567 -6.4550 -6.4550 -5.4892 -5.4892 -5.4820 -5.4820 -5.4771 -5.4757 -5.4699 -5.4699 -5.4671 -5.4671 -5.4660 -5.4634 -5.4584 -5.4584 -5.4518 -5.4518 -5.4475 -5.4475 -5.4432 -5.4410 -5.4410 -5.4405 -5.4394 -5.4379 -5.4309 -5.4309 -5.4281 -5.4281 -5.4171 -5.4171 -5.4149 -5.4142 -5.4142 -5.4127 -5.4056 -5.4035 4.8261 4.8261 5.8071 5.8071 7.1316 7.1316 7.1775 7.2029 7.3845 7.3845 7.4375 7.4713 9.2785 9.2785 9.9967 9.9967 10.2334 10.2334 10.4041 10.4921 10.5211 10.5211 10.5359 10.5629 10.5629 10.5682 10.5734 10.5734 10.8190 10.8190 11.2046 11.3119 11.3875 11.3875 11.3926 11.4820 11.4820 11.5196 11.5471 11.5471 11.7031 11.7031 11.8166 11.8986 11.8986 11.9015 11.9427 11.9461 11.9461 11.9934 12.0979 12.1753 12.1753 12.2968 12.2968 12.3490 12.3782 12.4136 12.6776 12.6825 12.7121 12.7121 12.7604 12.8125 12.8125 12.9356 13.0183 13.0183 13.1051 13.1051 13.1453 13.1566 13.2651 13.2651 13.3569 13.4112 13.4112 13.5395 13.5423 13.5423 13.6426 13.6682 13.6682 13.8445 13.9102 13.9102 14.0400 14.1588 14.1588 14.2448 14.8261 14.8261 14.9000 14.9000 15.0795 15.0795 15.1680 15.1981 15.2554 15.2554 15.4241 15.5617 15.6535 15.6535 16.1876 16.1876 16.2102 16.2672 16.2691 16.2691 16.4163 16.4541 16.4541 16.6108 16.6108 16.6167 16.8388 16.8954 16.8954 16.9226 16.9731 16.9731 16.9795 17.0239 17.0239 17.0556 17.0580 17.0580 17.2514 17.2514 17.2865 17.2865 17.7747 17.9535 17.9741 17.9741 18.0770 18.1050 18.1050 18.1574 18.2614 18.2614 18.2756 18.2756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 16683 PWs) bands (ev): -76.3960 -76.3960 -76.3958 -76.3958 -76.1988 -76.1988 -76.1987 -76.1987 -76.1974 -76.1974 -76.1974 -76.1974 -43.2806 -43.2806 -43.2792 -43.2792 -43.0659 -43.0659 -43.0656 -43.0656 -43.0599 -43.0599 -43.0596 -43.0596 -29.8126 -29.8126 -29.8109 -29.8109 -29.8094 -29.8094 -29.7957 -29.7957 -29.5956 -29.5956 -29.5939 -29.5939 -29.5901 -29.5901 -29.5891 -29.5891 -29.5580 -29.5580 -29.5569 -29.5569 -29.5183 -29.5183 -29.5170 -29.5170 -6.5026 -6.5024 -6.5004 -6.5002 -6.4887 -6.4886 -6.4833 -6.4826 -6.4817 -6.4814 -6.4801 -6.4799 -6.4691 -6.4688 -6.4633 -6.4623 -6.4616 -6.4606 -6.4593 -6.4577 -6.4553 -6.4545 -6.4510 -6.4505 -5.4958 -5.4958 -5.4871 -5.4869 -5.4809 -5.4808 -5.4769 -5.4766 -5.4676 -5.4673 -5.4666 -5.4665 -5.4608 -5.4604 -5.4538 -5.4536 -5.4442 -5.4440 -5.4405 -5.4401 -5.4393 -5.4390 -5.4359 -5.4359 -5.4263 -5.4256 -5.4229 -5.4227 -5.4171 -5.4166 -5.4119 -5.4117 -5.4090 -5.4089 -5.3978 -5.3978 4.8382 4.8387 6.3569 6.3665 6.8330 6.8351 6.8885 6.9011 7.3675 7.3883 7.5083 7.5281 9.1443 9.1510 9.2905 9.2927 9.8148 9.8345 10.2052 10.2135 10.4539 10.4885 10.5525 10.5739 10.6120 10.6461 10.7137 10.7149 11.1390 11.1517 11.2764 11.3404 11.3456 11.4004 11.4185 11.4774 11.6085 11.6561 11.7058 11.7912 11.8011 11.8276 11.8562 11.9134 11.9830 11.9946 12.0486 12.0975 12.1672 12.1732 12.2189 12.2780 12.2809 12.3212 12.3374 12.4064 12.4150 12.4811 12.4995 12.5618 12.6133 12.7546 12.7700 12.8063 12.8979 12.9022 12.9958 13.0469 13.1208 13.1605 13.2541 13.2659 13.3795 13.4176 13.4989 13.5242 13.5571 13.5652 13.6858 13.7250 13.7814 13.8100 13.9107 13.9486 14.0822 14.1086 14.1939 14.1992 14.2792 14.2908 14.3559 14.3727 14.4737 14.5227 14.5479 14.5610 14.8551 14.8789 14.9462 15.0063 15.1534 15.2397 15.7093 15.7251 15.9275 15.9831 16.0141 16.0608 16.2607 16.3926 16.6427 16.6672 16.6686 16.7196 16.7565 16.8461 16.8673 16.8943 17.0438 17.0699 17.1654 17.1845 17.1972 17.2275 17.3087 17.3448 17.4439 17.4632 17.5215 17.5727 17.6410 17.6716 17.9903 18.0357 18.0538 18.0892 18.1888 18.2395 18.2856 18.3005 18.4183 18.4447 18.4657 18.4714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.3333 ( 16664 PWs) bands (ev): -76.3959 -76.3959 -76.3958 -76.3958 -76.1988 -76.1988 -76.1987 -76.1987 -76.1974 -76.1974 -76.1973 -76.1973 -43.2802 -43.2802 -43.2795 -43.2795 -43.0658 -43.0658 -43.0657 -43.0656 -43.0599 -43.0598 -43.0597 -43.0597 -29.8122 -29.8121 -29.8114 -29.8113 -29.8060 -29.8059 -29.7991 -29.7991 -29.5952 -29.5951 -29.5943 -29.5943 -29.5899 -29.5899 -29.5894 -29.5894 -29.5573 -29.5572 -29.5567 -29.5565 -29.5186 -29.5184 -29.5179 -29.5177 -6.4973 -6.4963 -6.4960 -6.4942 -6.4885 -6.4881 -6.4878 -6.4845 -6.4839 -6.4835 -6.4828 -6.4823 -6.4696 -6.4665 -6.4652 -6.4637 -6.4608 -6.4600 -6.4595 -6.4578 -6.4557 -6.4527 -6.4525 -6.4509 -5.4892 -5.4885 -5.4816 -5.4809 -5.4786 -5.4779 -5.4725 -5.4714 -5.4688 -5.4668 -5.4661 -5.4644 -5.4590 -5.4583 -5.4548 -5.4532 -5.4456 -5.4453 -5.4438 -5.4430 -5.4421 -5.4406 -5.4404 -5.4385 -5.4313 -5.4312 -5.4298 -5.4295 -5.4151 -5.4142 -5.4112 -5.4108 -5.4100 -5.4092 -5.4034 -5.4028 5.1733 5.1740 6.0725 6.0738 6.5644 6.5766 7.0157 7.0276 7.0634 7.0787 7.3225 7.3457 9.4661 9.4778 9.9288 9.9432 10.0341 10.0521 10.2224 10.2393 10.5280 10.5391 10.6283 10.6746 10.7028 10.7709 10.8779 10.9744 11.0609 11.1624 11.1950 11.2228 11.3336 11.3672 11.3965 11.4928 11.5213 11.5749 11.6093 11.6530 11.6937 11.7608 11.8132 11.8612 11.9041 11.9580 12.0286 12.0418 12.0942 12.1428 12.1672 12.2559 12.3060 12.3155 12.3614 12.3878 12.4023 12.4694 12.4967 12.5847 12.6290 12.6719 12.7210 12.8058 12.8435 12.8743 12.9418 12.9861 13.0534 13.0568 13.0784 13.1596 13.2254 13.2785 13.3115 13.3704 13.4268 13.4732 13.6014 13.6607 13.7560 13.8358 13.8447 13.9074 13.9917 14.0032 14.1056 14.1571 14.1896 14.2723 14.3564 14.4669 14.5055 14.5214 14.6948 14.7270 14.7642 14.8112 15.0041 15.1114 15.4471 15.4809 15.6309 15.6416 16.0164 16.0775 16.2887 16.3521 16.3975 16.4197 16.4641 16.5050 16.5885 16.6484 16.7805 16.8395 16.9178 16.9418 16.9772 16.9822 17.0670 17.1264 17.2228 17.2317 17.3754 17.3976 17.4486 17.4560 17.5917 17.5985 17.6616 17.7976 17.8112 17.8143 17.8467 17.8991 18.1000 18.1554 18.2027 18.2076 18.3391 18.4108 18.4272 18.4564 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9828 0.8262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 16650 PWs) bands (ev): -76.3959 -76.3959 -76.3958 -76.3958 -76.1988 -76.1988 -76.1988 -76.1988 -76.1973 -76.1973 -76.1973 -76.1973 -43.2807 -43.2807 -43.2790 -43.2790 -43.0657 -43.0657 -43.0657 -43.0657 -43.0598 -43.0598 -43.0598 -43.0598 -29.8125 -29.8125 -29.8110 -29.8110 -29.8094 -29.8094 -29.7957 -29.7957 -29.5948 -29.5948 -29.5948 -29.5948 -29.5895 -29.5895 -29.5895 -29.5895 -29.5574 -29.5574 -29.5574 -29.5574 -29.5176 -29.5176 -29.5176 -29.5176 -6.5026 -6.5026 -6.4996 -6.4996 -6.4885 -6.4885 -6.4839 -6.4839 -6.4822 -6.4822 -6.4805 -6.4805 -6.4698 -6.4698 -6.4634 -6.4634 -6.4613 -6.4613 -6.4570 -6.4570 -6.4544 -6.4544 -6.4492 -6.4492 -5.4952 -5.4952 -5.4881 -5.4881 -5.4795 -5.4795 -5.4780 -5.4780 -5.4689 -5.4689 -5.4666 -5.4666 -5.4609 -5.4609 -5.4548 -5.4548 -5.4449 -5.4449 -5.4399 -5.4399 -5.4390 -5.4390 -5.4362 -5.4362 -5.4253 -5.4253 -5.4234 -5.4234 -5.4149 -5.4149 -5.4096 -5.4096 -5.4074 -5.4074 -5.3976 -5.3976 5.1425 5.1425 6.3099 6.3099 6.3284 6.3284 6.9368 6.9368 7.3639 7.3639 7.3829 7.3829 9.5180 9.5180 9.7749 9.7749 9.7980 9.7980 9.9388 9.9388 10.2636 10.2636 10.2841 10.2841 10.4793 10.4793 10.5429 10.5429 11.3149 11.3149 11.3359 11.3359 11.4092 11.4092 11.5706 11.5706 11.7920 11.7920 11.8544 11.8544 11.9711 11.9711 11.9740 11.9740 12.0311 12.0311 12.1012 12.1012 12.2467 12.2467 12.2900 12.2900 12.4332 12.4332 12.4638 12.4638 12.6162 12.6162 12.6282 12.6282 12.7204 12.7204 12.7623 12.7623 12.9307 12.9307 13.0233 13.0233 13.0252 13.0252 13.0727 13.0727 13.2291 13.2291 13.3377 13.3377 13.3848 13.3848 13.3986 13.3986 13.5809 13.5809 13.9871 13.9871 14.1920 14.1920 14.3625 14.3625 14.4328 14.4328 14.5364 14.5364 14.5693 14.5693 14.7505 14.7505 14.7724 14.7724 14.9069 14.9069 14.9450 14.9450 15.7198 15.7198 15.7951 15.7951 16.1719 16.1719 16.1898 16.1898 16.3160 16.3160 16.3410 16.3410 16.4494 16.4494 16.7229 16.7229 16.7703 16.7703 17.2071 17.2071 17.5134 17.5134 17.5672 17.5672 17.7758 17.7758 17.7782 17.7782 18.0730 18.0730 18.1082 18.1082 18.1802 18.1802 18.2539 18.2539 18.3003 18.3003 18.3293 18.3293 18.3984 18.3984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3333 ( 16668 PWs) bands (ev): -76.3959 -76.3959 -76.3958 -76.3958 -76.1987 -76.1987 -76.1987 -76.1987 -76.1974 -76.1974 -76.1974 -76.1974 -43.2803 -43.2803 -43.2795 -43.2795 -43.0658 -43.0657 -43.0657 -43.0656 -43.0599 -43.0598 -43.0598 -43.0597 -29.8122 -29.8121 -29.8114 -29.8113 -29.8060 -29.8060 -29.7991 -29.7991 -29.5947 -29.5947 -29.5947 -29.5947 -29.5897 -29.5897 -29.5896 -29.5896 -29.5573 -29.5569 -29.5569 -29.5565 -29.5186 -29.5182 -29.5182 -29.5178 -6.4979 -6.4957 -6.4950 -6.4950 -6.4886 -6.4880 -6.4880 -6.4846 -6.4846 -6.4834 -6.4834 -6.4832 -6.4707 -6.4679 -6.4663 -6.4650 -6.4600 -6.4600 -6.4575 -6.4575 -6.4537 -6.4537 -6.4507 -6.4507 -5.4888 -5.4888 -5.4807 -5.4807 -5.4800 -5.4784 -5.4719 -5.4719 -5.4713 -5.4664 -5.4664 -5.4654 -5.4587 -5.4587 -5.4552 -5.4552 -5.4446 -5.4446 -5.4433 -5.4428 -5.4428 -5.4423 -5.4409 -5.4392 -5.4313 -5.4313 -5.4302 -5.4302 -5.4131 -5.4131 -5.4092 -5.4092 -5.4084 -5.4083 -5.4027 -5.4023 5.4570 5.4570 6.2811 6.2811 6.5221 6.5221 6.5346 6.5464 7.0332 7.0332 7.0414 7.0608 9.9752 9.9752 9.9887 10.0216 10.1753 10.1753 10.1981 10.1981 10.2414 10.2421 10.3042 10.3042 10.8475 10.9124 10.9124 10.9142 11.0671 11.0671 11.2364 11.2675 11.2675 11.4434 11.5352 11.5352 11.6519 11.7190 11.7190 11.7781 11.7820 11.8387 11.8387 11.9069 11.9316 11.9316 12.0106 12.0106 12.0672 12.2312 12.2312 12.3481 12.3481 12.3764 12.4483 12.4483 12.4548 12.5508 12.5508 12.5583 12.6495 12.6495 12.7766 12.7766 12.8563 12.9211 12.9258 12.9258 13.0210 13.0279 13.0443 13.0443 13.1171 13.1171 13.2990 13.3757 13.4063 13.4063 13.5049 13.5049 13.5872 13.5978 13.5978 13.6874 13.8348 13.9379 13.9379 13.9908 14.3774 14.4283 14.4552 14.4552 14.5573 14.5573 14.6092 14.6092 14.9318 14.9318 15.1098 15.1098 15.3481 15.4001 15.4001 15.5376 16.2499 16.2499 16.3221 16.3589 16.3589 16.4222 16.5174 16.5174 16.6709 16.6709 16.7400 16.8641 16.8804 16.8804 16.8963 16.9202 17.3280 17.3280 17.3697 17.4074 17.5364 17.5364 17.5915 17.5915 17.7530 17.7530 17.7903 17.8143 17.8375 17.8955 17.8955 17.9148 18.0486 18.0486 18.0802 18.0852 18.1522 18.1522 18.4739 18.4739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 15.5022 ev ! total energy = -2388.77027127 Ry Harris-Foulkes estimate = -2388.77027127 Ry estimated scf accuracy < 3.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -873.60701413 Ry hartree contribution = 571.57638568 Ry xc contribution = -558.25710341 Ry ewald contribution = -1528.48224983 Ry smearing contrib. (-TS) = -0.00028958 Ry convergence has been achieved in 12 iterations Writing output data file ZrSnIr.save init_run : 7.31s CPU 4.88s WALL ( 1 calls) electrons : 189.30s CPU 144.00s WALL ( 1 calls) Called by init_run: wfcinit : 5.53s CPU 3.80s WALL ( 1 calls) potinit : 0.25s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 145.35s CPU 120.73s WALL ( 13 calls) sum_band : 34.76s CPU 18.47s WALL ( 13 calls) v_of_rho : 0.37s CPU 0.19s WALL ( 13 calls) v_h : 0.03s CPU 0.01s WALL ( 13 calls) v_xc : 0.33s CPU 0.17s WALL ( 13 calls) newd : 8.80s CPU 4.55s WALL ( 13 calls) mix_rho : 0.43s CPU 0.23s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.19s WALL ( 162 calls) cegterg : 139.67s CPU 117.77s WALL ( 78 calls) Called by sum_band: sum_band:bec : 4.30s CPU 2.16s WALL ( 78 calls) addusdens : 2.18s CPU 1.43s WALL ( 13 calls) Called by *egterg: h_psi : 84.02s CPU 61.38s WALL ( 353 calls) s_psi : 8.60s CPU 8.56s WALL ( 353 calls) g_psi : 0.05s CPU 0.09s WALL ( 269 calls) cdiaghg : 34.85s CPU 35.02s WALL ( 341 calls) cegterg:over : 6.20s CPU 6.22s WALL ( 269 calls) cegterg:upda : 4.45s CPU 4.41s WALL ( 269 calls) cegterg:last : 1.94s CPU 1.95s WALL ( 78 calls) cdiaghg:chol : 2.02s CPU 2.01s WALL ( 341 calls) cdiaghg:inve : 1.52s CPU 1.56s WALL ( 341 calls) cdiaghg:para : 3.16s CPU 3.27s WALL ( 682 calls) Called by h_psi: h_psi:vloc : 67.56s CPU 46.16s WALL ( 353 calls) h_psi:vnl : 16.23s CPU 15.03s WALL ( 353 calls) add_vuspsi : 8.10s CPU 7.69s WALL ( 353 calls) General routines calbec : 14.98s CPU 10.83s WALL ( 431 calls) fft : 1.16s CPU 0.63s WALL ( 397 calls) ffts : 0.17s CPU 0.09s WALL ( 104 calls) fftw : 82.58s CPU 53.38s WALL ( 246308 calls) interpolate : 0.39s CPU 0.21s WALL ( 104 calls) Parallel routines fft_scatter : 49.36s CPU 34.30s WALL ( 246809 calls) PWSCF : 3m23.42s CPU 2m37.84s WALL This run was terminated on: 6:15:13 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=