Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:12:38 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 & 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 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 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 64 64 17 3334 3334 473 Max 65 65 18 3341 3341 480 Sum 4669 4669 1281 240369 240369 34265 bravais-lattice index = 14 lattice parameter (alat) = 11.9336 a.u. unit-cell volume = 1699.4820 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 11.933620 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 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 Li 3.00 6.94100 Li( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ir 17.00 192.21700 Ir( 1.00) 24 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 17 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(17) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(17) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(18) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(19) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(19) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(20) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(20) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(21) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(21) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(22) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(22) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(23) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(23) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(24) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group T_d (-43m) there are 8 classes and 3 irreducible representations the character table: E -E 8C3 -8C3 3C2 6S4 -6S4 6s_d -3C2 -6s_d G_6 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 G_7 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 G_8 4.00 -4.00 -1.00 1.00 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 8C3 5 7 8 6 12 9 10 11 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -5 -7 -8 -6 -12 -9 -10 -11 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 6S4 15 16 20 19 23 24 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -15 -16 -20 -19 -23 -24 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d -6s_d 13 -13 14 -14 17 -17 18 -18 21 -21 22 -22 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1875000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 240369 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.03 Mb ( 844, 158) NL pseudopotentials 1.96 Mb ( 422, 304) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3339) G-vector shells 0.01 Mb ( 871) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.14 Mb ( 844, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.47 Mb ( 304, 2, 158) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 131.95883, renormalised to 132.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 8.1 secs per-process dynamical memory: 9.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.88E-04, avg # of iterations = 2.2 total cpu time spent up to now is 35.0 secs total energy = -1526.63775613 Ry Harris-Foulkes estimate = -1527.03384153 Ry estimated scf accuracy < 0.51443637 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 3.7 total cpu time spent up to now is 49.9 secs total energy = -1526.31414511 Ry Harris-Foulkes estimate = -1527.54108583 Ry estimated scf accuracy < 4.29624006 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 3.2 total cpu time spent up to now is 64.3 secs total energy = -1526.91918509 Ry Harris-Foulkes estimate = -1526.92533016 Ry estimated scf accuracy < 0.02072442 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 3.4 total cpu time spent up to now is 77.6 secs total energy = -1526.92240108 Ry Harris-Foulkes estimate = -1526.92346640 Ry estimated scf accuracy < 0.00206486 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 4.4 total cpu time spent up to now is 91.9 secs total energy = -1526.92290299 Ry Harris-Foulkes estimate = -1526.92336646 Ry estimated scf accuracy < 0.00140136 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 2.0 total cpu time spent up to now is 104.0 secs total energy = -1526.92311805 Ry Harris-Foulkes estimate = -1526.92311942 Ry estimated scf accuracy < 0.00000957 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-09, avg # of iterations = 3.2 total cpu time spent up to now is 117.7 secs total energy = -1526.92311972 Ry Harris-Foulkes estimate = -1526.92311982 Ry estimated scf accuracy < 0.00000042 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-10, avg # of iterations = 2.3 total cpu time spent up to now is 130.7 secs total energy = -1526.92311980 Ry Harris-Foulkes estimate = -1526.92311980 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-12, avg # of iterations = 3.1 total cpu time spent up to now is 144.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30047 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8042 -66.8042 -66.8042 -66.8042 -66.7931 -66.7931 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4361 -49.4361 -37.9620 -37.9620 -37.9617 -37.9617 -37.9617 -37.9617 -37.9617 -37.9617 -37.2501 -37.2501 -37.1418 -37.1418 -37.1418 -37.1418 -37.1402 -37.1402 -35.9486 -35.9486 -35.9470 -35.9470 -35.9470 -35.9470 -35.9457 -35.9457 -35.9415 -35.9415 -35.9415 -35.9415 -35.9396 -35.9396 -35.9396 -35.9396 -33.7625 -33.7625 -33.7600 -33.7600 -33.7600 -33.7600 -33.7491 -33.7491 -33.4778 -33.4778 -33.4778 -33.4778 -33.4735 -33.4735 -33.4733 -33.4733 -33.4733 -33.4733 -33.4733 -33.4733 -33.4587 -33.4587 -33.4587 -33.4587 1.6694 1.6694 4.4062 4.4062 4.4062 4.4062 4.4101 4.4101 4.9718 4.9718 4.9718 4.9718 5.1385 5.1385 5.5780 5.5780 5.5780 5.5780 6.2611 6.2611 6.2870 6.2870 6.2870 6.2870 6.3255 6.3255 6.3419 6.3419 6.3419 6.3419 6.3938 6.3938 6.8795 6.8795 6.8795 6.8795 6.9808 6.9808 7.0349 7.0349 7.0349 7.0349 7.1384 7.1384 7.1384 7.1384 7.1557 7.1557 7.4202 7.4202 7.4202 7.4202 7.4385 7.4385 8.1649 8.1649 8.1996 8.1996 8.1996 8.1996 8.4816 8.4816 8.4816 8.4816 8.5204 8.5204 11.4219 11.4219 12.0081 12.0081 12.0081 12.0081 12.9098 12.9098 12.9133 12.9133 12.9133 12.9133 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 29987 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8042 -66.8042 -66.8042 -66.8042 -66.7931 -66.7931 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4361 -49.4361 -37.9620 -37.9620 -37.9617 -37.9617 -37.9617 -37.9617 -37.9617 -37.9617 -37.2501 -37.2501 -37.1422 -37.1422 -37.1413 -37.1413 -37.1404 -37.1404 -35.9483 -35.9483 -35.9470 -35.9470 -35.9468 -35.9468 -35.9459 -35.9459 -35.9414 -35.9414 -35.9413 -35.9413 -35.9398 -35.9398 -35.9396 -35.9396 -33.7622 -33.7622 -33.7606 -33.7606 -33.7596 -33.7596 -33.7493 -33.7493 -33.4779 -33.4779 -33.4766 -33.4766 -33.4738 -33.4738 -33.4735 -33.4735 -33.4733 -33.4733 -33.4729 -33.4729 -33.4600 -33.4600 -33.4587 -33.4587 1.8611 1.8611 3.6441 3.6441 4.5816 4.5816 4.5852 4.5852 4.9481 4.9481 5.1169 5.1169 5.3146 5.3146 5.5832 5.5832 5.5995 5.5995 5.8377 5.8377 5.9847 5.9847 6.0159 6.0159 6.1391 6.1391 6.2810 6.2810 6.3405 6.3405 6.5801 6.5801 6.7252 6.7252 6.7494 6.7494 6.8292 6.8292 6.9657 6.9657 6.9925 6.9925 7.0380 7.0380 7.0998 7.0998 7.2298 7.2298 7.4886 7.4886 7.5212 7.5212 8.0212 8.0212 8.2051 8.2051 8.2707 8.2707 8.8169 8.8169 8.9363 8.9363 8.9655 8.9655 9.0944 9.0944 10.8959 10.8959 11.4425 11.4425 11.8122 11.8122 12.8742 12.8742 13.3122 13.3122 13.3176 13.3176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 30086 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8042 -66.8042 -66.8041 -66.8041 -66.7932 -66.7932 -49.4364 -49.4364 -49.4363 -49.4363 -49.4362 -49.4362 -49.4362 -49.4362 -37.9619 -37.9619 -37.9618 -37.9618 -37.9618 -37.9618 -37.9618 -37.9618 -37.2500 -37.2500 -37.1423 -37.1423 -37.1409 -37.1409 -37.1408 -37.1408 -35.9479 -35.9479 -35.9472 -35.9472 -35.9467 -35.9467 -35.9461 -35.9461 -35.9412 -35.9412 -35.9412 -35.9412 -35.9401 -35.9401 -35.9398 -35.9398 -33.7618 -33.7618 -33.7610 -33.7610 -33.7594 -33.7594 -33.7495 -33.7495 -33.4778 -33.4778 -33.4754 -33.4754 -33.4738 -33.4738 -33.4735 -33.4735 -33.4731 -33.4731 -33.4729 -33.4729 -33.4614 -33.4614 -33.4587 -33.4587 2.2092 2.2092 2.9595 2.9595 4.8730 4.8730 4.9259 4.9259 4.9859 4.9859 5.1475 5.1475 5.3940 5.3940 5.4044 5.4044 5.4593 5.4593 5.6186 5.6186 5.7442 5.7442 5.7866 5.7866 5.9444 5.9444 6.1653 6.1653 6.4015 6.4015 6.4484 6.4484 6.5249 6.5249 6.5951 6.5951 6.8759 6.8759 6.9600 6.9600 6.9830 6.9830 7.0210 7.0210 7.0497 7.0497 7.1336 7.1336 7.8198 7.8198 7.8365 7.8365 7.9146 7.9146 8.0165 8.0165 9.3107 9.3107 9.3364 9.3364 9.5926 9.5926 9.6783 9.6783 10.1906 10.1906 10.2890 10.2890 10.4108 10.4108 10.4489 10.4489 12.7907 12.7907 12.8494 12.8494 14.1687 14.1693 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 0.7609 0.7609 0.4825 0.4825 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.2500 ( 29949 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8042 -66.8042 -66.8042 -66.8042 -66.7932 -66.7932 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4361 -49.4361 -37.9619 -37.9619 -37.9618 -37.9618 -37.9617 -37.9617 -37.9617 -37.9617 -37.2500 -37.2500 -37.1424 -37.1418 -37.1416 -37.1410 -37.1406 -37.1404 -35.9482 -35.9480 -35.9471 -35.9470 -35.9468 -35.9467 -35.9461 -35.9460 -35.9413 -35.9412 -35.9412 -35.9412 -35.9401 -35.9399 -35.9399 -35.9397 -33.7620 -33.7617 -33.7609 -33.7603 -33.7599 -33.7594 -33.7495 -33.7494 -33.4774 -33.4771 -33.4763 -33.4757 -33.4739 -33.4739 -33.4736 -33.4735 -33.4734 -33.4728 -33.4728 -33.4728 -33.4608 -33.4606 -33.4594 -33.4592 2.0470 2.0479 3.7295 3.7348 3.8116 3.8226 4.5989 4.6089 5.0290 5.0591 5.2792 5.2912 5.3686 5.3832 5.5261 5.5812 5.5995 5.6343 5.6962 5.7007 5.7972 5.8042 5.9498 5.9715 6.0097 6.1716 6.3401 6.3491 6.4536 6.5620 6.5676 6.6104 6.6312 6.6470 6.6792 6.6931 6.7570 6.7594 6.7818 6.8094 6.9228 6.9366 6.9884 6.9912 7.0793 7.1013 7.1293 7.1455 7.6369 7.6993 7.7286 7.7727 7.8081 7.8260 8.3542 8.3951 8.6843 8.7046 8.7394 8.7463 9.3756 9.3848 9.6150 9.6650 9.6693 9.7022 10.0753 10.0948 10.7800 10.8080 12.5987 12.5993 13.2676 13.2687 13.3822 13.3838 13.4056 13.4072 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 0.9996 0.9902 0.8825 0.6692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 29986 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8042 -66.8042 -66.8041 -66.8041 -66.7932 -66.7932 -49.4363 -49.4363 -49.4363 -49.4363 -49.4362 -49.4362 -49.4362 -49.4362 -37.9619 -37.9619 -37.9618 -37.9618 -37.9618 -37.9618 -37.9617 -37.9617 -37.2500 -37.2500 -37.1424 -37.1420 -37.1413 -37.1411 -37.1408 -37.1406 -35.9478 -35.9476 -35.9472 -35.9471 -35.9467 -35.9467 -35.9463 -35.9461 -35.9412 -35.9411 -35.9410 -35.9410 -35.9404 -35.9401 -35.9400 -35.9399 -33.7618 -33.7613 -33.7609 -33.7608 -33.7598 -33.7593 -33.7496 -33.7496 -33.4772 -33.4770 -33.4751 -33.4746 -33.4739 -33.4738 -33.4736 -33.4735 -33.4732 -33.4731 -33.4727 -33.4727 -33.4622 -33.4620 -33.4596 -33.4594 2.3869 2.3895 3.0997 3.1005 3.9619 3.9752 4.5319 4.5327 5.0495 5.0515 5.3558 5.3851 5.4272 5.4618 5.5349 5.5363 5.5866 5.6055 5.6096 5.6692 5.7125 5.7253 5.8745 5.8784 5.9942 6.1646 6.2188 6.3083 6.4059 6.4176 6.4464 6.4554 6.5183 6.5285 6.5741 6.5773 6.6564 6.7060 6.7767 6.8117 6.8575 6.9007 6.9550 6.9896 7.0495 7.0577 7.1005 7.1097 7.9207 8.0098 8.0604 8.1206 8.2522 8.2588 8.3187 8.3401 8.8093 8.8256 8.9199 8.9309 9.6616 9.6831 9.7996 9.8232 9.8937 9.9140 10.0105 10.0280 11.2741 11.2981 11.4775 11.5076 13.1607 13.1654 13.4667 13.4712 13.7999 13.8252 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 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000-0.5000 ( 30024 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8041 -66.8041 -66.8041 -66.8041 -66.7932 -66.7932 -49.4363 -49.4363 -49.4363 -49.4363 -49.4362 -49.4362 -49.4362 -49.4362 -37.9619 -37.9619 -37.9619 -37.9619 -37.9618 -37.9618 -37.9618 -37.9618 -37.2500 -37.2500 -37.1420 -37.1420 -37.1414 -37.1414 -37.1407 -37.1407 -35.9474 -35.9474 -35.9473 -35.9473 -35.9465 -35.9465 -35.9465 -35.9465 -35.9409 -35.9409 -35.9409 -35.9409 -35.9405 -35.9405 -35.9401 -35.9401 -33.7615 -33.7615 -33.7604 -33.7604 -33.7598 -33.7598 -33.7498 -33.7498 -33.4767 -33.4767 -33.4741 -33.4741 -33.4740 -33.4740 -33.4735 -33.4735 -33.4727 -33.4727 -33.4726 -33.4726 -33.4634 -33.4634 -33.4600 -33.4600 2.7266 2.7266 3.3191 3.3191 3.3246 3.3246 4.1179 4.1179 5.0420 5.0420 5.4368 5.4368 5.4904 5.4904 5.5336 5.5336 5.5949 5.5949 5.6765 5.6765 5.7201 5.7201 5.8635 5.8635 6.2115 6.2115 6.2801 6.2801 6.3106 6.3106 6.3646 6.3646 6.5633 6.5633 6.6366 6.6366 6.6843 6.6843 6.7234 6.7234 7.0147 7.0147 7.0251 7.0251 7.0545 7.0545 7.0794 7.0794 8.1647 8.1647 8.1883 8.1883 8.2345 8.2345 8.2428 8.2428 8.8822 8.8822 9.0172 9.0172 9.0409 9.0409 9.1908 9.1908 11.0413 11.0413 11.2432 11.2432 11.3071 11.3071 11.5276 11.5276 13.1450 13.1450 13.5315 13.5315 13.5909 13.5909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500 0.2500 ( 30028 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8042 -66.8042 -66.8042 -66.8042 -66.7932 -66.7932 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4362 -49.4362 -49.4362 -37.9619 -37.9619 -37.9618 -37.9618 -37.9618 -37.9618 -37.9618 -37.9618 -37.2500 -37.2500 -37.1423 -37.1417 -37.1417 -37.1409 -37.1407 -37.1407 -35.9479 -35.9479 -35.9471 -35.9470 -35.9467 -35.9467 -35.9462 -35.9462 -35.9412 -35.9412 -35.9412 -35.9411 -35.9402 -35.9400 -35.9400 -35.9398 -33.7616 -33.7616 -33.7610 -33.7601 -33.7601 -33.7594 -33.7496 -33.7496 -33.4763 -33.4762 -33.4762 -33.4753 -33.4741 -33.4741 -33.4735 -33.4734 -33.4734 -33.4727 -33.4727 -33.4727 -33.4609 -33.4607 -33.4607 -33.4604 2.2257 2.2257 3.7727 3.7876 3.7876 3.7920 3.9592 3.9592 5.2783 5.2783 5.3698 5.3733 5.3733 5.4232 5.5684 5.5784 5.5784 5.5902 5.6434 5.7206 5.7206 5.7923 5.8089 5.8089 6.3278 6.3278 6.3947 6.4116 6.4116 6.4239 6.4566 6.4566 6.5926 6.5926 6.6177 6.6534 6.6534 6.6762 6.7273 6.7273 6.9498 6.9536 7.1868 7.2230 7.2252 7.2252 7.2511 7.2511 7.3156 7.3156 7.3165 7.3414 7.3414 7.3496 9.1185 9.1185 9.2218 9.3194 9.3194 9.3672 9.3672 9.4568 9.7324 9.7708 9.7708 9.8181 9.8181 9.8560 11.6134 11.6134 11.9816 11.9883 13.2841 13.2841 13.3881 13.4028 13.4028 13.4107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2500-0.5000 ( 29996 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8042 -66.8042 -66.8041 -66.8041 -66.7932 -66.7932 -49.4363 -49.4363 -49.4363 -49.4363 -49.4362 -49.4362 -49.4362 -49.4362 -37.9619 -37.9619 -37.9618 -37.9618 -37.9618 -37.9618 -37.9618 -37.9618 -37.2500 -37.2500 -37.1422 -37.1418 -37.1414 -37.1411 -37.1408 -37.1407 -35.9477 -35.9474 -35.9473 -35.9472 -35.9467 -35.9466 -35.9465 -35.9462 -35.9411 -35.9410 -35.9410 -35.9409 -35.9404 -35.9401 -35.9401 -35.9400 -33.7615 -33.7610 -33.7607 -33.7607 -33.7599 -33.7595 -33.7498 -33.7498 -33.4762 -33.4759 -33.4750 -33.4744 -33.4740 -33.4739 -33.4736 -33.4735 -33.4731 -33.4729 -33.4727 -33.4726 -33.4625 -33.4622 -33.4608 -33.4606 2.5519 2.5548 3.2019 3.2030 3.8344 3.8497 3.9923 4.0010 5.2673 5.2795 5.4412 5.4487 5.4600 5.4960 5.5069 5.5474 5.5796 5.5801 5.6510 5.6553 5.7173 5.7324 5.8536 5.8614 6.0649 6.2336 6.2454 6.3029 6.3381 6.3476 6.3836 6.4037 6.4603 6.4852 6.4923 6.5162 6.6131 6.6373 6.7051 6.7296 7.0650 7.0791 7.0923 7.1073 7.1183 7.1411 7.1415 7.1765 7.4199 7.4281 7.4834 7.4951 8.0531 8.0543 8.0945 8.1019 9.2767 9.3347 9.3926 9.4405 10.1984 10.2323 10.2718 10.2962 10.4363 10.4367 10.5821 10.5845 11.2554 11.2584 11.3980 11.4215 13.1547 13.1613 13.4109 13.4194 13.7417 13.8828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.5000-0.5000 ( 29948 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8042 -66.8042 -66.8041 -66.8041 -66.8041 -66.8041 -66.7932 -66.7932 -49.4363 -49.4363 -49.4363 -49.4363 -49.4362 -49.4362 -49.4362 -49.4362 -37.9619 -37.9619 -37.9619 -37.9619 -37.9618 -37.9618 -37.9618 -37.9618 -37.2499 -37.2499 -37.1418 -37.1418 -37.1414 -37.1414 -37.1409 -37.1409 -35.9473 -35.9473 -35.9473 -35.9473 -35.9465 -35.9465 -35.9464 -35.9464 -35.9410 -35.9410 -35.9409 -35.9409 -35.9403 -35.9403 -35.9401 -35.9401 -33.7611 -33.7611 -33.7604 -33.7604 -33.7599 -33.7599 -33.7500 -33.7500 -33.4754 -33.4754 -33.4743 -33.4743 -33.4738 -33.4738 -33.4734 -33.4734 -33.4727 -33.4727 -33.4725 -33.4725 -33.4634 -33.4634 -33.4615 -33.4615 2.8703 2.8703 3.3476 3.3476 3.3528 3.3528 3.8175 3.8175 5.2627 5.2627 5.4748 5.4748 5.4861 5.4861 5.5338 5.5338 5.5747 5.5747 5.6773 5.6773 5.7240 5.7240 5.9176 5.9176 6.1944 6.1944 6.2404 6.2404 6.2690 6.2690 6.2968 6.2968 6.5199 6.5199 6.5911 6.5911 6.6078 6.6078 6.6602 6.6602 7.1089 7.1089 7.1222 7.1222 7.1266 7.1266 7.1553 7.1553 7.4657 7.4657 7.5055 7.5055 7.5327 7.5327 7.5925 7.5925 9.9976 9.9976 10.1602 10.1602 10.1726 10.1726 10.3288 10.3288 11.1294 11.1294 11.2798 11.2798 11.3378 11.3378 11.4971 11.4971 13.2142 13.2142 13.4904 13.4904 13.5433 13.5433 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.5000-0.5000 ( 29992 PWs) bands (ev): -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -82.5578 -66.8041 -66.8041 -66.8041 -66.8041 -66.8041 -66.8041 -66.7932 -66.7932 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -49.4363 -37.9619 -37.9619 -37.9619 -37.9619 -37.9619 -37.9619 -37.9619 -37.9619 -37.2499 -37.2499 -37.1414 -37.1414 -37.1414 -37.1414 -37.1414 -37.1414 -35.9473 -35.9473 -35.9473 -35.9473 -35.9465 -35.9465 -35.9464 -35.9464 -35.9410 -35.9410 -35.9410 -35.9410 -35.9401 -35.9401 -35.9401 -35.9401 -33.7604 -33.7604 -33.7604 -33.7604 -33.7604 -33.7604 -33.7502 -33.7502 -33.4744 -33.4744 -33.4742 -33.4742 -33.4734 -33.4734 -33.4734 -33.4734 -33.4724 -33.4724 -33.4724 -33.4724 -33.4634 -33.4634 -33.4634 -33.4634 3.1872 3.1872 3.3773 3.3773 3.3773 3.3773 3.3846 3.3846 5.4627 5.4627 5.4627 5.4627 5.5389 5.5389 5.5389 5.5389 5.6668 5.6668 5.7869 5.7869 5.7869 5.7869 5.9240 5.9240 6.1449 6.1449 6.1449 6.1449 6.1545 6.1545 6.2069 6.2069 6.4116 6.4116 6.4388 6.4388 6.4388 6.4388 6.4428 6.4428 7.1978 7.1978 7.1978 7.1978 7.2033 7.2033 7.2033 7.2033 7.3004 7.3004 7.3004 7.3004 7.3008 7.3008 7.3090 7.3090 10.9625 10.9625 10.9625 10.9625 11.0011 11.0011 11.0091 11.0091 11.5102 11.5102 11.5102 11.5102 11.5466 11.5466 11.5466 11.5466 13.3108 13.3108 13.3109 13.3109 13.3302 13.3302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.8355 ev ! total energy = -1526.92311980 Ry Harris-Foulkes estimate = -1526.92311980 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -943.45764837 Ry hartree contribution = 476.18639485 Ry xc contribution = -252.48102953 Ry ewald contribution = -807.17051785 Ry smearing contrib. (-TS) = -0.00031891 Ry convergence has been achieved in 9 iterations Writing output data file Li2MgIr.save init_run : 9.66s CPU 5.90s WALL ( 1 calls) electrons : 201.51s CPU 136.49s WALL ( 1 calls) Called by init_run: wfcinit : 8.26s CPU 5.06s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 156.40s CPU 112.81s WALL ( 10 calls) sum_band : 41.55s CPU 21.67s WALL ( 10 calls) v_of_rho : 0.32s CPU 0.17s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.31s CPU 0.16s WALL ( 10 calls) newd : 3.30s CPU 1.86s WALL ( 10 calls) mix_rho : 0.20s CPU 0.11s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.29s WALL ( 210 calls) cegterg : 150.86s CPU 109.85s WALL ( 100 calls) Called by sum_band: sum_band:bec : 2.16s CPU 1.11s WALL ( 100 calls) addusdens : 1.44s CPU 1.02s WALL ( 10 calls) Called by *egterg: h_psi : 120.01s CPU 77.36s WALL ( 434 calls) s_psi : 4.92s CPU 4.81s WALL ( 434 calls) g_psi : 0.12s CPU 0.13s WALL ( 324 calls) cdiaghg : 16.22s CPU 16.21s WALL ( 414 calls) cegterg:over : 5.48s CPU 5.46s WALL ( 324 calls) cegterg:upda : 4.32s CPU 4.34s WALL ( 324 calls) cegterg:last : 1.79s CPU 1.78s WALL ( 100 calls) cdiaghg:chol : 0.80s CPU 0.78s WALL ( 414 calls) cdiaghg:inve : 0.56s CPU 0.58s WALL ( 414 calls) cdiaghg:para : 1.16s CPU 1.20s WALL ( 828 calls) Called by h_psi: h_psi:vloc : 108.84s CPU 67.52s WALL ( 434 calls) h_psi:vnl : 10.55s CPU 9.41s WALL ( 434 calls) add_vuspsi : 4.81s CPU 4.40s WALL ( 434 calls) General routines calbec : 10.66s CPU 7.49s WALL ( 534 calls) fft : 0.72s CPU 0.38s WALL ( 192 calls) fftw : 133.96s CPU 79.69s WALL ( 195936 calls) Parallel routines fft_scatter : 62.24s CPU 42.23s WALL ( 196128 calls) PWSCF : 3m40.85s CPU 2m34.42s WALL This run was terminated on: 6:15:12 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=