Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:57:38 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), running on 36 processors 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) 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 54 33 9 3536 1673 253 Max 55 34 10 3549 1702 260 Sum 1957 1201 349 127393 60917 9209 bravais-lattice index = 14 lattice parameter (alat) = 8.5964 a.u. unit-cell volume = 995.1902 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 94.00 number of Kohn-Sham states= 112 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.596364 celldm(2)= 1.000000 celldm(3)= 1.808969 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 1.808969 ) 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 0.552801 ) PseudoPot. # 1 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 Mg 10.00 24.30500 Mg( 1.00) Ir 17.00 192.21700 Ir( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9044845 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9044845 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9044845 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9044845 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9044845 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9044845 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9044845 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9044845 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9044845 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9044845 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9044845 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9044845 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1842670), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1842670), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1842670), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1842670), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1842670), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1842670), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1842670), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 127393 G-vectors FFT dimensions: ( 54, 54, 100) Smooth grid: 60917 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 430, 112) NL pseudopotentials 0.50 Mb ( 215, 152) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3538) G-vector shells 0.01 Mb ( 1707) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.94 Mb ( 430, 448) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 0.52 Mb ( 152, 2, 112) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000019 0.000000 Initial potential from superposition of free atoms starting charge 93.99416, renormalised to 94.00000 Starting wfc are 100 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 37.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.13E-04, avg # of iterations = 1.7 total cpu time spent up to now is 13.3 secs total energy = -1210.55977182 Ry Harris-Foulkes estimate = -1211.16430092 Ry estimated scf accuracy < 0.77059885 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 4.2 total cpu time spent up to now is 19.6 secs total energy = -1210.09482840 Ry Harris-Foulkes estimate = -1211.88912221 Ry estimated scf accuracy < 5.99432383 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-04, avg # of iterations = 3.4 total cpu time spent up to now is 25.5 secs total energy = -1210.98355555 Ry Harris-Foulkes estimate = -1210.99701970 Ry estimated scf accuracy < 0.04236335 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-05, avg # of iterations = 2.1 total cpu time spent up to now is 30.2 secs total energy = -1210.99026329 Ry Harris-Foulkes estimate = -1210.99031912 Ry estimated scf accuracy < 0.00017207 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-07, avg # of iterations = 4.6 total cpu time spent up to now is 36.8 secs total energy = -1210.99033945 Ry Harris-Foulkes estimate = -1210.99034847 Ry estimated scf accuracy < 0.00002800 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-08, avg # of iterations = 2.0 total cpu time spent up to now is 41.3 secs total energy = -1210.99034285 Ry Harris-Foulkes estimate = -1210.99034305 Ry estimated scf accuracy < 0.00000091 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-10, avg # of iterations = 2.6 total cpu time spent up to now is 46.1 secs total energy = -1210.99034301 Ry Harris-Foulkes estimate = -1210.99034302 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-11, avg # of iterations = 3.0 total cpu time spent up to now is 51.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7671 PWs) bands (ev): -81.3200 -81.3200 -81.3200 -81.3200 -65.7206 -65.7206 -65.7167 -65.7167 -65.7163 -65.7163 -65.7124 -65.7124 -65.4310 -65.4310 -65.4310 -65.4310 -48.1885 -48.1885 -48.1885 -48.1885 -34.7080 -34.7080 -34.7075 -34.7075 -34.6842 -34.6842 -34.6838 -34.6838 -32.6716 -32.6716 -32.6614 -32.6614 -32.6565 -32.6565 -32.6461 -32.6461 -32.3869 -32.3869 -32.3864 -32.3864 -32.3819 -32.3819 -32.3773 -32.3773 -32.3773 -32.3773 -32.3749 -32.3749 -32.3673 -32.3673 -32.3622 -32.3622 -32.3588 -32.3588 -32.3459 -32.3459 -32.1057 -32.1057 -32.1052 -32.1052 -32.0628 -32.0628 -32.0628 -32.0628 1.9957 1.9957 3.5778 3.5778 5.1609 5.1609 6.5849 6.5849 6.6039 6.6039 6.6379 6.6379 7.2398 7.2398 7.2974 7.2974 7.3965 7.3965 7.6296 7.6296 7.9165 7.9165 8.1662 8.1662 8.2255 8.2255 11.0051 11.0051 11.4245 11.4245 11.9111 11.9111 12.5547 12.5547 12.6264 12.6264 13.0545 13.0545 14.1488 14.1488 14.5683 14.5683 14.5873 14.5873 14.7228 14.7228 14.8552 14.8552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1843 ( 7610 PWs) bands (ev): -81.3200 -81.3200 -81.3199 -81.3199 -65.7200 -65.7200 -65.7185 -65.7185 -65.7144 -65.7144 -65.7130 -65.7130 -65.4310 -65.4310 -65.4310 -65.4310 -48.1884 -48.1884 -48.1882 -48.1882 -34.7078 -34.7078 -34.7076 -34.7076 -34.6841 -34.6841 -34.6838 -34.6838 -32.6697 -32.6697 -32.6651 -32.6651 -32.6526 -32.6526 -32.6479 -32.6479 -32.3854 -32.3854 -32.3842 -32.3842 -32.3833 -32.3833 -32.3782 -32.3782 -32.3773 -32.3773 -32.3773 -32.3773 -32.3657 -32.3657 -32.3633 -32.3633 -32.3553 -32.3553 -32.3489 -32.3489 -32.1056 -32.1056 -32.1053 -32.1053 -32.0628 -32.0628 -32.0628 -32.0628 2.2467 2.2467 2.9417 2.9417 5.8820 5.8820 6.4719 6.4719 6.5930 6.5930 6.6199 6.6199 7.2865 7.2865 7.2922 7.2922 7.5187 7.5187 7.6612 7.6612 7.9994 7.9994 8.1553 8.1553 8.3381 8.3381 9.5413 9.5413 11.5974 11.5974 12.1036 12.1036 12.1170 12.1170 12.6719 12.6719 13.5997 13.5997 13.9736 13.9736 14.4100 14.4100 14.4629 14.4629 14.6183 14.6183 14.7079 14.7079 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 0.0399 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 7630 PWs) bands (ev): -81.3200 -81.3200 -81.3199 -81.3199 -65.7203 -65.7203 -65.7165 -65.7165 -65.7164 -65.7164 -65.7127 -65.7127 -65.4310 -65.4310 -65.4310 -65.4310 -48.1884 -48.1884 -48.1884 -48.1884 -34.7080 -34.7080 -34.7076 -34.7076 -34.6841 -34.6841 -34.6837 -34.6837 -32.6708 -32.6708 -32.6605 -32.6605 -32.6574 -32.6574 -32.6469 -32.6469 -32.3888 -32.3888 -32.3869 -32.3869 -32.3828 -32.3828 -32.3809 -32.3809 -32.3739 -32.3739 -32.3717 -32.3717 -32.3679 -32.3679 -32.3625 -32.3625 -32.3567 -32.3567 -32.3463 -32.3463 -32.1054 -32.1054 -32.1050 -32.1050 -32.0636 -32.0636 -32.0636 -32.0636 2.2877 2.2877 3.8806 3.8806 5.3124 5.3124 6.5343 6.5343 6.5976 6.5976 6.6668 6.6668 7.1519 7.1519 7.3149 7.3149 7.4442 7.4442 7.5466 7.5466 7.8067 7.8067 8.1431 8.1431 8.2764 8.2764 10.0551 10.0551 10.7257 10.7257 11.1332 11.1332 11.4479 11.4479 12.5121 12.5121 12.6585 12.6585 13.1463 13.1463 14.1868 14.1868 14.3347 14.3347 14.3757 14.3757 14.8768 14.8768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1843 ( 7643 PWs) bands (ev): -81.3200 -81.3200 -81.3200 -81.3200 -65.7198 -65.7198 -65.7184 -65.7184 -65.7146 -65.7146 -65.7132 -65.7132 -65.4310 -65.4310 -65.4310 -65.4310 -48.1885 -48.1885 -48.1884 -48.1884 -34.7079 -34.7079 -34.7077 -34.7077 -34.6841 -34.6841 -34.6838 -34.6838 -32.6689 -32.6689 -32.6645 -32.6645 -32.6533 -32.6533 -32.6488 -32.6488 -32.3878 -32.3878 -32.3855 -32.3855 -32.3841 -32.3841 -32.3810 -32.3810 -32.3744 -32.3744 -32.3734 -32.3734 -32.3658 -32.3658 -32.3632 -32.3632 -32.3544 -32.3544 -32.3491 -32.3491 -32.1053 -32.1053 -32.1051 -32.1051 -32.0636 -32.0636 -32.0636 -32.0636 2.5373 2.5373 3.2312 3.2312 5.9906 5.9906 6.5062 6.5062 6.5689 6.5689 6.6022 6.6022 7.2656 7.2656 7.3086 7.3086 7.5000 7.5000 7.6253 7.6253 7.9187 7.9187 8.1142 8.1142 8.3291 8.3291 9.5457 9.5457 10.3205 10.3205 10.8782 10.8782 11.2746 11.2746 11.9521 11.9521 13.0624 13.0624 13.2858 13.2858 14.5137 14.5137 15.0215 15.0215 15.1783 15.1783 15.2611 15.2611 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 0.0292 0.0292 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7614 PWs) bands (ev): -81.3199 -81.3199 -81.3199 -81.3199 -65.7196 -65.7196 -65.7172 -65.7172 -65.7158 -65.7158 -65.7133 -65.7133 -65.4311 -65.4311 -65.4310 -65.4310 -48.1884 -48.1884 -48.1883 -48.1883 -34.7081 -34.7081 -34.7078 -34.7078 -34.6840 -34.6840 -34.6837 -34.6837 -32.6686 -32.6686 -32.6602 -32.6602 -32.6577 -32.6577 -32.6491 -32.6491 -32.3921 -32.3921 -32.3879 -32.3879 -32.3863 -32.3863 -32.3801 -32.3801 -32.3721 -32.3721 -32.3696 -32.3696 -32.3669 -32.3669 -32.3613 -32.3613 -32.3540 -32.3540 -32.3474 -32.3474 -32.1048 -32.1048 -32.1045 -32.1045 -32.0650 -32.0650 -32.0650 -32.0650 3.1264 3.1264 4.7070 4.7070 5.7133 5.7133 5.9849 5.9849 6.4550 6.4550 6.6838 6.6838 6.9138 6.9138 7.4761 7.4761 7.5370 7.5370 7.6031 7.6031 7.6663 7.6663 8.0802 8.0802 8.3849 8.3849 8.6893 8.6893 8.8873 8.8873 9.8511 9.8511 10.6467 10.6467 11.4684 11.4684 12.5018 12.5018 12.6258 12.6258 13.9622 13.9622 14.1174 14.1174 14.4531 14.4531 14.9068 14.9068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1843 ( 7617 PWs) bands (ev): -81.3199 -81.3199 -81.3199 -81.3199 -65.7192 -65.7192 -65.7182 -65.7182 -65.7148 -65.7148 -65.7137 -65.7137 -65.4311 -65.4311 -65.4311 -65.4311 -48.1884 -48.1884 -48.1883 -48.1883 -34.7080 -34.7080 -34.7079 -34.7079 -34.6839 -34.6839 -34.6838 -34.6838 -32.6669 -32.6669 -32.6632 -32.6632 -32.6546 -32.6546 -32.6508 -32.6508 -32.3911 -32.3911 -32.3886 -32.3886 -32.3851 -32.3851 -32.3814 -32.3814 -32.3720 -32.3720 -32.3690 -32.3690 -32.3659 -32.3659 -32.3624 -32.3624 -32.3529 -32.3529 -32.3495 -32.3495 -32.1047 -32.1047 -32.1045 -32.1045 -32.0650 -32.0650 -32.0650 -32.0650 3.3676 3.3676 4.0419 4.0419 6.0592 6.0592 6.1681 6.1681 6.5077 6.5077 6.5816 6.5816 7.1067 7.1067 7.4196 7.4196 7.5745 7.5745 7.6383 7.6383 7.7834 7.7834 8.0503 8.0503 8.1460 8.1460 8.5909 8.5909 9.1441 9.1441 10.0693 10.0693 10.2733 10.2733 10.9965 10.9965 12.2403 12.2403 12.6849 12.6849 13.7170 13.7170 14.4721 14.4721 14.8276 14.8276 15.3131 15.3131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 7580 PWs) bands (ev): -81.3199 -81.3199 -81.3199 -81.3199 -65.7191 -65.7191 -65.7177 -65.7177 -65.7152 -65.7152 -65.7138 -65.7138 -65.4311 -65.4311 -65.4311 -65.4311 -48.1883 -48.1883 -48.1883 -48.1883 -34.7081 -34.7081 -34.7079 -34.7079 -34.6839 -34.6839 -34.6837 -34.6837 -32.6668 -32.6668 -32.6619 -32.6619 -32.6560 -32.6560 -32.6509 -32.6509 -32.3936 -32.3936 -32.3883 -32.3883 -32.3878 -32.3878 -32.3786 -32.3786 -32.3739 -32.3739 -32.3693 -32.3693 -32.3632 -32.3632 -32.3620 -32.3620 -32.3526 -32.3526 -32.3482 -32.3482 -32.1044 -32.1044 -32.1042 -32.1042 -32.0657 -32.0657 -32.0657 -32.0657 4.1136 4.1136 4.7855 4.7855 5.6343 5.6343 6.0835 6.0835 6.4816 6.4816 6.5030 6.5030 6.9701 6.9701 7.0388 7.0388 7.4365 7.4365 7.6891 7.6891 7.6942 7.6942 7.8941 7.8941 8.1811 8.1811 8.3489 8.3489 8.7091 8.7091 9.2589 9.2589 10.0408 10.0408 10.9098 10.9098 12.4729 12.4729 12.5504 12.5504 14.0430 14.0430 14.6958 14.6958 14.7470 14.7470 14.9478 14.9478 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.1843 ( 7596 PWs) bands (ev): -81.3199 -81.3199 -81.3199 -81.3199 -65.7188 -65.7188 -65.7182 -65.7182 -65.7148 -65.7148 -65.7141 -65.7141 -65.4311 -65.4311 -65.4311 -65.4311 -48.1883 -48.1883 -48.1883 -48.1883 -34.7081 -34.7081 -34.7080 -34.7080 -34.6839 -34.6839 -34.6838 -34.6838 -32.6654 -32.6654 -32.6629 -32.6629 -32.6549 -32.6549 -32.6522 -32.6522 -32.3925 -32.3925 -32.3898 -32.3898 -32.3858 -32.3858 -32.3815 -32.3815 -32.3709 -32.3709 -32.3678 -32.3678 -32.3645 -32.3645 -32.3628 -32.3628 -32.3520 -32.3520 -32.3499 -32.3499 -32.1044 -32.1044 -32.1043 -32.1043 -32.0657 -32.0657 -32.0657 -32.0657 4.3169 4.3169 4.7268 4.7268 5.4191 5.4191 5.6986 5.6986 6.4711 6.4711 6.5513 6.5513 7.0741 7.0741 7.1288 7.1288 7.5145 7.5145 7.6841 7.6841 7.8476 7.8476 7.9517 7.9517 8.1900 8.1900 8.2527 8.2527 9.0849 9.0849 9.6926 9.6926 9.9287 9.9287 10.5073 10.5073 12.1309 12.1309 12.2035 12.2035 13.6023 13.6023 13.8664 13.8664 14.7170 14.7170 15.2487 15.2487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 7633 PWs) bands (ev): -81.3200 -81.3200 -81.3200 -81.3200 -65.7198 -65.7198 -65.7170 -65.7170 -65.7160 -65.7160 -65.7131 -65.7131 -65.4311 -65.4311 -65.4310 -65.4310 -48.1884 -48.1884 -48.1884 -48.1884 -34.7089 -34.7089 -34.7069 -34.7069 -34.6843 -34.6843 -34.6835 -34.6835 -32.6693 -32.6693 -32.6597 -32.6597 -32.6582 -32.6582 -32.6485 -32.6485 -32.3920 -32.3920 -32.3892 -32.3892 -32.3821 -32.3821 -32.3789 -32.3789 -32.3762 -32.3762 -32.3698 -32.3698 -32.3668 -32.3668 -32.3614 -32.3614 -32.3547 -32.3547 -32.3471 -32.3471 -32.1052 -32.1052 -32.1043 -32.1043 -32.0651 -32.0651 -32.0643 -32.0643 2.8560 2.8560 4.4611 4.4611 5.5915 5.5915 6.3506 6.3506 6.3916 6.3916 6.7088 6.7088 6.9848 6.9848 7.4592 7.4592 7.4824 7.4824 7.5811 7.5811 7.6585 7.6585 8.0519 8.0519 8.4293 8.4293 8.9976 8.9976 9.0937 9.0937 10.3764 10.3764 10.9419 10.9419 11.3841 11.3841 12.1590 12.1590 13.1462 13.1462 13.7020 13.7020 14.4339 14.4339 14.9530 14.9530 15.6914 15.6914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1843 ( 7632 PWs) bands (ev): -81.3200 -81.3200 -81.3199 -81.3199 -65.7194 -65.7194 -65.7182 -65.7182 -65.7147 -65.7147 -65.7135 -65.7135 -65.4311 -65.4311 -65.4310 -65.4310 -48.1884 -48.1884 -48.1884 -48.1884 -34.7089 -34.7089 -34.7069 -34.7069 -34.6843 -34.6843 -34.6836 -34.6836 -32.6675 -32.6675 -32.6635 -32.6635 -32.6543 -32.6543 -32.6502 -32.6502 -32.3910 -32.3910 -32.3891 -32.3891 -32.3826 -32.3826 -32.3801 -32.3801 -32.3754 -32.3754 -32.3687 -32.3687 -32.3664 -32.3664 -32.3625 -32.3625 -32.3533 -32.3533 -32.3493 -32.3493 -32.1052 -32.1052 -32.1044 -32.1044 -32.0651 -32.0651 -32.0643 -32.0642 3.1013 3.1013 3.7882 3.7882 6.1262 6.1262 6.3684 6.3684 6.4970 6.4970 6.6015 6.6015 7.1571 7.1571 7.4014 7.4014 7.5257 7.5257 7.6794 7.6794 7.7488 7.7488 8.0642 8.0642 8.2366 8.2366 8.9058 8.9058 9.3682 9.3682 9.9737 9.9737 10.4763 10.4763 10.7715 10.7715 12.9871 12.9871 13.5404 13.5404 14.0386 14.0386 14.4883 14.4883 15.0081 15.0081 15.1792 15.1792 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 7591 PWs) bands (ev): -81.3199 -81.3199 -81.3199 -81.3199 -65.7191 -65.7191 -65.7177 -65.7177 -65.7152 -65.7152 -65.7138 -65.7138 -65.4311 -65.4311 -65.4311 -65.4311 -48.1884 -48.1884 -48.1882 -48.1882 -34.7100 -34.7100 -34.7060 -34.7060 -34.6845 -34.6845 -34.6832 -34.6832 -32.6668 -32.6668 -32.6619 -32.6619 -32.6560 -32.6560 -32.6509 -32.6509 -32.3964 -32.3964 -32.3881 -32.3881 -32.3829 -32.3829 -32.3788 -32.3788 -32.3744 -32.3744 -32.3713 -32.3713 -32.3657 -32.3657 -32.3591 -32.3591 -32.3529 -32.3529 -32.3480 -32.3480 -32.1051 -32.1051 -32.1034 -32.1034 -32.0666 -32.0666 -32.0649 -32.0649 3.9014 3.9014 5.2851 5.2851 5.6282 5.6282 6.0358 6.0358 6.2673 6.2673 6.6000 6.6000 6.7363 6.7363 7.2423 7.2423 7.3634 7.3634 7.5686 7.5686 7.7499 7.7499 7.8744 7.8744 8.1461 8.1461 8.3707 8.3707 8.8831 8.8831 9.2639 9.2639 10.0958 10.0958 10.4331 10.4331 11.6790 11.6790 13.4143 13.4143 14.5009 14.5009 14.7484 14.7484 15.3682 15.3682 15.5437 15.5437 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1843 ( 7599 PWs) bands (ev): -81.3199 -81.3199 -81.3199 -81.3199 -65.7188 -65.7188 -65.7182 -65.7182 -65.7148 -65.7148 -65.7141 -65.7141 -65.4311 -65.4311 -65.4311 -65.4311 -48.1884 -48.1884 -48.1882 -48.1882 -34.7100 -34.7100 -34.7060 -34.7060 -34.6845 -34.6845 -34.6832 -34.6832 -32.6654 -32.6654 -32.6629 -32.6629 -32.6549 -32.6549 -32.6523 -32.6523 -32.3946 -32.3946 -32.3904 -32.3904 -32.3823 -32.3823 -32.3794 -32.3794 -32.3731 -32.3731 -32.3696 -32.3696 -32.3652 -32.3652 -32.3613 -32.3613 -32.3528 -32.3528 -32.3489 -32.3489 -32.1052 -32.1051 -32.1035 -32.1035 -32.0666 -32.0666 -32.0648 -32.0648 4.1278 4.1278 4.7474 4.7474 5.7058 5.7058 6.0098 6.0098 6.4359 6.4359 6.5375 6.5375 6.8217 6.8217 7.1512 7.1512 7.4822 7.4822 7.6381 7.6381 7.7910 7.7910 7.9321 7.9321 8.1043 8.1043 8.3061 8.3061 9.0612 9.0612 9.4768 9.4768 9.8525 9.8525 10.3125 10.3125 12.2052 12.2052 12.9604 12.9604 13.6638 13.6638 14.3739 14.3739 14.8670 14.8670 14.8924 14.8924 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 0.8269 0.8269 0.0000 0.0000 0.0000 0.0000 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 ( 7590 PWs) bands (ev): -81.3199 -81.3199 -81.3199 -81.3199 -65.7184 -65.7184 -65.7184 -65.7184 -65.7145 -65.7145 -65.7145 -65.7145 -65.4311 -65.4311 -65.4311 -65.4311 -48.1884 -48.1884 -48.1882 -48.1882 -34.7110 -34.7110 -34.7051 -34.7051 -34.6848 -34.6848 -34.6829 -34.6829 -32.6647 -32.6647 -32.6641 -32.6641 -32.6539 -32.6539 -32.6531 -32.6531 -32.3989 -32.3989 -32.3868 -32.3868 -32.3810 -32.3810 -32.3790 -32.3790 -32.3738 -32.3738 -32.3728 -32.3728 -32.3674 -32.3674 -32.3570 -32.3570 -32.3526 -32.3526 -32.3482 -32.3482 -32.1054 -32.1054 -32.1028 -32.1028 -32.0674 -32.0674 -32.0648 -32.0648 4.9428 4.9428 4.9636 4.9636 5.6950 5.6950 6.2790 6.2790 6.3906 6.3906 6.4616 6.4616 6.5308 6.5308 6.5915 6.5915 7.0298 7.0298 7.4831 7.4831 7.7043 7.7043 7.8275 7.8275 8.3087 8.3087 8.7202 8.7202 8.9719 8.9719 9.1360 9.1360 9.5057 9.5057 9.7766 9.7766 11.1450 11.1450 14.8115 14.8115 14.9922 14.9922 15.0188 15.0188 15.6739 15.6739 15.6789 15.6789 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 0.3624 0.3624 0.0000 0.0000 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 0.1843 ( 7623 PWs) bands (ev): -81.3199 -81.3199 -81.3199 -81.3199 -65.7184 -65.7184 -65.7184 -65.7184 -65.7145 -65.7145 -65.7145 -65.7145 -65.4311 -65.4311 -65.4311 -65.4311 -48.1885 -48.1885 -48.1883 -48.1883 -34.7110 -34.7110 -34.7051 -34.7051 -34.6848 -34.6848 -34.6829 -34.6829 -32.6641 -32.6641 -32.6634 -32.6634 -32.6545 -32.6545 -32.6536 -32.6536 -32.3968 -32.3968 -32.3913 -32.3913 -32.3802 -32.3802 -32.3759 -32.3759 -32.3740 -32.3740 -32.3726 -32.3726 -32.3660 -32.3660 -32.3596 -32.3596 -32.3535 -32.3535 -32.3481 -32.3481 -32.1054 -32.1054 -32.1028 -32.1028 -32.0675 -32.0675 -32.0648 -32.0648 5.1258 5.1258 5.1445 5.1445 5.7810 5.7810 5.8177 5.8177 5.8248 5.8248 6.1158 6.1158 6.7946 6.7946 6.9091 6.9091 7.3283 7.3283 7.6262 7.6262 7.6939 7.6939 7.8767 7.8767 8.1973 8.1973 8.6265 8.6265 8.6803 8.6803 9.0409 9.0409 10.0345 10.0345 10.1165 10.1165 11.7526 11.7526 13.2050 13.2050 13.6655 13.6655 13.8051 13.8051 15.6756 15.6756 15.6770 15.6770 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 0.0000 0.0000 0.0000 0.0000 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 9.4980 ev ! total energy = -1210.99034302 Ry Harris-Foulkes estimate = -1210.99034302 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -778.74447619 Ry hartree contribution = 393.80503728 Ry xc contribution = -182.20354682 Ry ewald contribution = -643.84709252 Ry smearing contrib. (-TS) = -0.00026477 Ry convergence has been achieved in 8 iterations Writing output data file Mg3Ir.save init_run : 1.64s CPU 1.73s WALL ( 1 calls) electrons : 47.27s CPU 48.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 1.38s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 40.55s CPU 40.96s WALL ( 9 calls) sum_band : 6.10s CPU 6.45s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 0.53s CPU 0.87s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 266 calls) cegterg : 39.61s CPU 39.96s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.41s WALL ( 126 calls) addusdens : 0.37s CPU 0.63s WALL ( 9 calls) Called by *egterg: h_psi : 25.02s CPU 25.37s WALL ( 532 calls) s_psi : 1.47s CPU 1.34s WALL ( 532 calls) g_psi : 0.06s CPU 0.06s WALL ( 392 calls) cdiaghg : 9.19s CPU 9.20s WALL ( 504 calls) cegterg:over : 1.78s CPU 1.71s WALL ( 392 calls) cegterg:upda : 1.24s CPU 1.37s WALL ( 392 calls) cegterg:last : 0.57s CPU 0.57s WALL ( 126 calls) cdiaghg:chol : 0.50s CPU 0.55s WALL ( 504 calls) cdiaghg:inve : 0.38s CPU 0.42s WALL ( 504 calls) cdiaghg:para : 0.63s CPU 0.75s WALL ( 1008 calls) Called by h_psi: h_psi:vloc : 22.30s CPU 22.62s WALL ( 532 calls) h_psi:vnl : 2.61s CPU 2.64s WALL ( 532 calls) add_vuspsi : 1.17s CPU 1.30s WALL ( 532 calls) General routines calbec : 2.04s CPU 1.85s WALL ( 658 calls) fft : 0.10s CPU 0.13s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 25.15s CPU 25.48s WALL ( 172788 calls) interpolate : 0.04s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 7.38s CPU 7.79s WALL ( 173133 calls) PWSCF : 52.06s CPU 54.22s WALL This run was terminated on: 19:58:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=