Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 0:48 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 116 41 11 5698 1185 177 Max 117 42 12 5705 1208 180 Sum 4197 1481 421 205261 43003 6451 bravais-lattice index = 14 lattice parameter (alat) = 9.0442 a.u. unit-cell volume = 739.8004 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 646.0000 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)= 9.044229 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 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 PseudoPot. # 2 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Ir 17.00 192.21700 Ir( 1.00) V 13.00 50.94150 V( 1.00) 24 Sym. Ops., with inversion, found (note: 24 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 0 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. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(17) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 18 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(18) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 19 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(19) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 20 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(20) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 21 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(21) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 22 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(22) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 23 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(23) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 24 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(24) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group T_h (m-3) there are 14 classes and 6 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 2.00 -2.00 0.00 1.00 -1.00 G_6+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_7+ 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 2.00 -2.00 0.00 -0.50 0.50 G_5- 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 -2.00 2.00 0.00 -1.00 1.00 G_6- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 G_7- 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 -2.00 2.00 0.00 0.50 -0.50 4S6 -4S6 G_5+ 1.00 -1.00 G_6+ -0.50 0.50 G_7+ -0.50 0.50 G_5- -1.00 1.00 G_6- 0.50 -0.50 G_7- 0.50 -0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' i -i 3s_h 4S6' -4S6' -3C2 -3s_h G_5+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6+ 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 0.87 -0.87 G_7+ 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 -0.87 0.87 G_5- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6- 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.00 -0.87 0.87 G_7- 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.00 0.87 -0.87 4S6 -4S6 G_5+ 0.00 0.00 G_6+ -0.87 0.87 G_7+ 0.87 -0.87 G_5- 0.00 0.00 G_6- 0.87 -0.87 G_7- -0.87 0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E i 13 inversion -i -13 inversion E 3s_h-3s_h 14 -14 15 -15 16 -16 inv. 180 deg rotation - cart. axis [0,0,1] 4S6' 21 24 22 23 inv. 120 deg rotation - cart. axis [1,1,1] -4S6' -21 -24 -22 -23 inv. 120 deg rotation - cart. axis [1,1,1] E 4S6 17 19 20 18 inv. 120 deg rotation - cart. axis [-1,-1,-1] -4S6 -17 -19 -20 -18 inv. 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0480000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0480000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1920000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.1920000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 Dense grid: 205261 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 43003 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 310, 134) NL pseudopotentials 0.64 Mb ( 155, 272) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.04 Mb ( 5705) G-vector shells 0.01 Mb ( 932) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.54 Mb ( 310, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 1.11 Mb ( 272, 2, 134) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 111.99424, renormalised to 112.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 44.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 3.4 total cpu time spent up to now is 13.9 secs total energy = -1323.82817573 Ry Harris-Foulkes estimate = -1324.23190371 Ry estimated scf accuracy < 0.58483008 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 3.6 total cpu time spent up to now is 21.0 secs total energy = -1323.83760861 Ry Harris-Foulkes estimate = -1324.18970350 Ry estimated scf accuracy < 0.68968632 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 4.1 total cpu time spent up to now is 27.1 secs total energy = -1323.89105354 Ry Harris-Foulkes estimate = -1324.18715115 Ry estimated scf accuracy < 1.35117417 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 3.5 total cpu time spent up to now is 32.4 secs total energy = -1324.04642747 Ry Harris-Foulkes estimate = -1324.04820012 Ry estimated scf accuracy < 0.00749776 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 6.4 total cpu time spent up to now is 40.7 secs total energy = -1324.04886954 Ry Harris-Foulkes estimate = -1324.04912163 Ry estimated scf accuracy < 0.00110114 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.83E-07, avg # of iterations = 6.5 total cpu time spent up to now is 47.4 secs total energy = -1324.04905507 Ry Harris-Foulkes estimate = -1324.04906363 Ry estimated scf accuracy < 0.00003718 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 4.3 total cpu time spent up to now is 53.9 secs total energy = -1324.04906296 Ry Harris-Foulkes estimate = -1324.04907250 Ry estimated scf accuracy < 0.00004389 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 2.0 total cpu time spent up to now is 58.2 secs total energy = -1324.04906739 Ry Harris-Foulkes estimate = -1324.04906733 Ry estimated scf accuracy < 0.00000074 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.61E-10, avg # of iterations = 5.0 total cpu time spent up to now is 65.5 secs total energy = -1324.04906785 Ry Harris-Foulkes estimate = -1324.04906788 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 2.0 total cpu time spent up to now is 69.8 secs total energy = -1324.04906787 Ry Harris-Foulkes estimate = -1324.04906787 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 4.5 total cpu time spent up to now is 77.0 secs total energy = -1324.04906788 Ry Harris-Foulkes estimate = -1324.04906788 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 1.5 total cpu time spent up to now is 81.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5449 PWs) bands (ev): -73.2388 -73.2388 -73.2386 -73.2386 -45.1016 -45.1016 -45.0411 -45.0411 -45.0411 -45.0411 -44.8653 -44.8653 -44.8649 -44.8649 -44.8649 -44.8649 -40.0705 -40.0705 -40.0703 -40.0703 -26.5481 -26.5481 -26.5481 -26.5481 -26.5409 -26.5409 -26.5409 -26.5409 -19.6030 -19.6030 -19.6030 -19.6030 -19.5567 -19.5567 -19.3976 -19.3976 -19.3976 -19.3976 -19.2162 -19.2162 -18.7879 -18.7879 -18.7869 -18.7869 -18.7869 -18.7869 -18.7778 -18.7778 -18.5805 -18.5805 -18.5805 -18.5805 -18.5278 -18.5278 -18.5278 -18.5278 -18.4738 -18.4738 -17.9861 -17.9861 -17.9760 -17.9760 -17.9760 -17.9760 11.0436 11.0436 14.3024 14.3024 14.3024 14.3024 14.7332 14.7332 14.8402 14.8402 14.8402 14.8402 15.3769 15.3769 15.7103 15.7103 15.7103 15.7103 16.4184 16.4184 16.4184 16.4184 16.5073 16.5073 16.6550 16.6550 16.6550 16.6550 16.9872 16.9872 17.1703 17.1703 17.2821 17.2821 17.5027 17.5027 17.5869 17.5869 17.5869 17.5869 17.7935 17.7935 18.0079 18.0079 18.0079 18.0079 18.2036 18.2036 18.2036 18.2036 19.7663 19.7663 19.7663 19.7663 19.9822 19.9822 19.9822 19.9822 20.1241 20.1241 20.5142 20.5142 20.5361 20.5361 20.5361 20.5361 21.1563 21.1563 21.1563 21.1563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 ( 5366 PWs) bands (ev): -73.2387 -73.2387 -73.2386 -73.2386 -45.0927 -45.0927 -45.0457 -45.0457 -45.0279 -45.0279 -44.8836 -44.8836 -44.8651 -44.8651 -44.8649 -44.8649 -40.0701 -40.0701 -40.0699 -40.0699 -26.5477 -26.5477 -26.5460 -26.5460 -26.5419 -26.5419 -26.5402 -26.5402 -19.5992 -19.5992 -19.5831 -19.5831 -19.5232 -19.5232 -19.3981 -19.3981 -19.3862 -19.3862 -19.2298 -19.2298 -18.7866 -18.7866 -18.7834 -18.7834 -18.7762 -18.7762 -18.7354 -18.7354 -18.6104 -18.6104 -18.5723 -18.5723 -18.5223 -18.5223 -18.5209 -18.5209 -18.4804 -18.4804 -18.0843 -18.0843 -17.9827 -17.9827 -17.9770 -17.9770 11.3660 11.3660 14.1903 14.1903 14.4531 14.4531 14.4869 14.4869 14.7312 14.7312 14.8420 14.8420 15.2817 15.2817 15.5403 15.5403 15.6481 15.6481 16.0392 16.0392 16.0806 16.0806 16.4813 16.4813 16.7811 16.7811 16.9074 16.9074 17.0673 17.0673 17.0776 17.0776 17.3715 17.3715 17.5378 17.5378 17.6421 17.6421 17.6642 17.6642 18.0537 18.0537 18.2467 18.2467 18.2554 18.2554 18.4223 18.4223 18.4537 18.4537 19.3608 19.3608 19.8260 19.8260 19.8860 19.8860 19.9729 19.9729 20.0597 20.0597 20.6588 20.6588 20.6591 20.6591 21.0155 21.0155 21.0209 21.0209 21.1046 21.1046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 ( 5362 PWs) bands (ev): -73.2387 -73.2387 -73.2386 -73.2386 -45.0749 -45.0749 -45.0580 -45.0580 -44.9875 -44.9875 -44.9313 -44.9313 -44.8650 -44.8650 -44.8649 -44.8649 -40.0699 -40.0699 -40.0696 -40.0696 -26.5466 -26.5466 -26.5446 -26.5446 -26.5418 -26.5418 -26.5398 -26.5398 -19.5916 -19.5916 -19.5845 -19.5845 -19.4396 -19.4396 -19.4070 -19.4070 -19.3371 -19.3371 -19.2698 -19.2698 -18.7781 -18.7781 -18.7774 -18.7774 -18.7360 -18.7360 -18.6714 -18.6714 -18.6020 -18.6020 -18.5468 -18.5468 -18.5317 -18.5317 -18.5067 -18.5067 -18.4934 -18.4934 -18.3385 -18.3385 -17.9823 -17.9823 -17.9800 -17.9800 12.2474 12.2474 13.4045 13.4045 14.3085 14.3085 14.5120 14.5120 14.8224 14.8224 14.8789 14.8789 15.0913 15.0913 15.1610 15.1610 15.6469 15.6469 15.7378 15.7378 15.9014 15.9014 15.9600 15.9600 16.9899 16.9899 17.0157 17.0157 17.3033 17.3033 17.3096 17.3096 17.4685 17.4685 17.5835 17.5835 17.6376 17.6376 17.6530 17.6530 18.3620 18.3620 18.6344 18.6344 18.7368 18.7368 18.8571 18.8571 19.0983 19.0983 19.2446 19.2446 19.6206 19.6206 19.6377 19.6377 19.7771 19.7771 20.1832 20.1832 20.7876 20.7876 20.8174 20.8174 20.8741 20.8741 20.9434 20.9434 20.9928 20.9928 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 0.9998 0.9998 0.1051 0.1051 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.2000 ( 5373 PWs) bands (ev): -73.2388 -73.2388 -73.2385 -73.2385 -45.0836 -45.0836 -45.0401 -45.0401 -45.0249 -45.0249 -44.8856 -44.8856 -44.8818 -44.8818 -44.8650 -44.8650 -40.0700 -40.0700 -40.0698 -40.0698 -26.5466 -26.5466 -26.5449 -26.5449 -26.5420 -26.5420 -26.5404 -26.5404 -19.5905 -19.5905 -19.5420 -19.5420 -19.5145 -19.5145 -19.3952 -19.3952 -19.3804 -19.3804 -19.2428 -19.2428 -18.7888 -18.7888 -18.7702 -18.7702 -18.7453 -18.7453 -18.7236 -18.7236 -18.6154 -18.6154 -18.5854 -18.5854 -18.5212 -18.5212 -18.5162 -18.5162 -18.4838 -18.4838 -18.0892 -18.0892 -18.0806 -18.0806 -17.9804 -17.9804 11.6765 11.6765 14.2492 14.2492 14.3172 14.3172 14.5107 14.5107 14.6257 14.6257 14.7621 14.7621 15.2614 15.2614 15.4380 15.4380 15.5791 15.5791 15.7454 15.7454 15.9738 15.9738 16.4206 16.4206 16.7391 16.7391 16.8843 16.8843 17.0516 17.0516 17.2867 17.2867 17.5091 17.5091 17.6087 17.6087 17.7895 17.7895 17.8774 17.8774 17.9706 17.9706 18.2376 18.2376 18.3083 18.3083 18.5256 18.5256 18.9191 18.9191 19.5450 19.5450 19.5841 19.5841 19.8319 19.8319 19.9546 19.9546 20.1318 20.1318 20.6194 20.6194 20.8603 20.8603 20.9075 20.9075 21.0907 21.0907 21.1774 21.1774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.4000 ( 5386 PWs) bands (ev): -73.2387 -73.2387 -73.2386 -73.2386 -45.0683 -45.0683 -45.0456 -45.0456 -44.9884 -44.9884 -44.9320 -44.9320 -44.8835 -44.8835 -44.8649 -44.8649 -40.0697 -40.0697 -40.0696 -40.0696 -26.5457 -26.5457 -26.5440 -26.5440 -26.5414 -26.5414 -26.5398 -26.5398 -19.5875 -19.5875 -19.5294 -19.5294 -19.4350 -19.4350 -19.3998 -19.3998 -19.3421 -19.3421 -19.2801 -19.2801 -18.7833 -18.7833 -18.7433 -18.7433 -18.7192 -18.7192 -18.6635 -18.6635 -18.6025 -18.6025 -18.5710 -18.5710 -18.5303 -18.5303 -18.5104 -18.5104 -18.4862 -18.4862 -18.3379 -18.3379 -18.0857 -18.0857 -17.9815 -17.9815 12.5150 12.5150 13.5671 13.5671 14.3320 14.3320 14.4262 14.4262 14.6987 14.6987 14.7824 14.7824 15.0442 15.0442 15.2050 15.2050 15.5681 15.5681 15.6645 15.6645 15.8323 15.8323 16.1566 16.1566 16.5040 16.5040 16.6246 16.6246 17.4199 17.4199 17.5506 17.5506 17.6763 17.6763 17.7386 17.7386 17.7655 17.7655 17.9518 17.9518 18.2353 18.2353 18.3883 18.3883 18.7002 18.7002 19.1091 19.1091 19.3096 19.3096 19.4579 19.4579 19.5486 19.5486 19.7903 19.7903 19.8449 19.8449 20.3086 20.3086 20.6182 20.6182 20.6531 20.6531 20.7296 20.7296 21.1434 21.1434 21.2380 21.2380 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 0.9996 0.9996 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.4000 ( 5354 PWs) bands (ev): -73.2387 -73.2387 -73.2386 -73.2386 -45.0634 -45.0634 -45.0091 -45.0091 -44.9827 -44.9827 -44.9393 -44.9393 -44.9248 -44.9248 -44.8648 -44.8648 -40.0694 -40.0694 -40.0692 -40.0692 -26.5447 -26.5447 -26.5439 -26.5439 -26.5398 -26.5398 -26.5392 -26.5392 -19.5854 -19.5854 -19.4445 -19.4445 -19.4104 -19.4104 -19.3781 -19.3781 -19.3523 -19.3523 -19.3083 -19.3083 -18.7799 -18.7799 -18.6952 -18.6952 -18.6608 -18.6608 -18.6163 -18.6163 -18.6088 -18.6088 -18.5858 -18.5858 -18.5416 -18.5416 -18.5083 -18.5083 -18.4786 -18.4786 -18.3480 -18.3480 -18.3243 -18.3243 -17.9825 -17.9825 13.1752 13.1752 13.6893 13.6893 14.1737 14.1737 14.4944 14.4944 14.6514 14.6514 14.7689 14.7689 14.9179 14.9179 15.2445 15.2445 15.3895 15.3895 15.6600 15.6600 15.7783 15.7783 15.8441 15.8441 15.9076 15.9076 16.4008 16.4008 17.5992 17.5992 17.6727 17.6727 17.8084 17.8084 17.9185 17.9185 17.9842 17.9842 18.0820 18.0820 18.1840 18.1840 18.8090 18.8090 19.0335 19.0335 19.2581 19.2581 19.2747 19.2747 19.3725 19.3725 19.6886 19.6886 20.0002 20.0002 20.2007 20.2007 20.4467 20.4467 20.5736 20.5736 20.6732 20.6732 20.7824 20.7824 20.8541 20.8541 21.0479 21.0479 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 0.0417 0.0417 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2000 ( 5353 PWs) bands (ev): -73.2387 -73.2387 -73.2385 -73.2385 -45.0730 -45.0730 -45.0290 -45.0290 -45.0287 -45.0287 -44.8854 -44.8854 -44.8851 -44.8851 -44.8807 -44.8807 -40.0697 -40.0697 -40.0696 -40.0696 -26.5450 -26.5450 -26.5446 -26.5446 -26.5413 -26.5413 -26.5410 -26.5410 -19.5405 -19.5405 -19.5369 -19.5369 -19.5101 -19.5101 -19.3933 -19.3933 -19.3740 -19.3740 -19.2552 -19.2552 -18.7813 -18.7813 -18.7468 -18.7468 -18.7348 -18.7348 -18.7137 -18.7137 -18.6159 -18.6159 -18.5943 -18.5943 -18.5327 -18.5327 -18.5048 -18.5048 -18.4885 -18.4885 -18.0958 -18.0958 -18.0878 -18.0878 -18.0720 -18.0720 11.9745 11.9745 14.2717 14.2717 14.3704 14.3704 14.4608 14.4608 14.5588 14.5588 14.6510 14.6510 15.1738 15.1738 15.3945 15.3945 15.4216 15.4216 15.7283 15.7283 15.9839 15.9839 16.0354 16.0354 16.6329 16.6329 17.0787 17.0787 17.1701 17.1701 17.5147 17.5147 17.6339 17.6339 17.7035 17.7035 17.7720 17.7720 17.9398 17.9398 18.0957 18.0957 18.2307 18.2307 18.3991 18.3991 18.4877 18.4877 19.2520 19.2520 19.5418 19.5418 19.6243 19.6243 19.8959 19.8959 20.0057 20.0057 20.1215 20.1215 20.6420 20.6420 20.6768 20.6768 20.7029 20.7029 21.3054 21.3054 21.3182 21.3182 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 0.0639 0.0639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4000 ( 5363 PWs) bands (ev): -73.2387 -73.2387 -73.2386 -73.2386 -45.0547 -45.0547 -45.0396 -45.0396 -44.9895 -44.9895 -44.9325 -44.9325 -44.8843 -44.8843 -44.8830 -44.8830 -40.0695 -40.0695 -40.0693 -40.0693 -26.5444 -26.5444 -26.5431 -26.5431 -26.5413 -26.5413 -26.5401 -26.5401 -19.5324 -19.5324 -19.5246 -19.5246 -19.4306 -19.4306 -19.3955 -19.3955 -19.3444 -19.3444 -19.2897 -19.2897 -18.7673 -18.7673 -18.7267 -18.7267 -18.7075 -18.7075 -18.6563 -18.6563 -18.6031 -18.6031 -18.5765 -18.5765 -18.5433 -18.5433 -18.5046 -18.5046 -18.4897 -18.4897 -18.3379 -18.3379 -18.0951 -18.0951 -18.0762 -18.0762 12.7696 12.7696 13.7241 13.7241 14.3413 14.3413 14.3921 14.3921 14.6321 14.6321 14.7255 14.7255 14.9259 14.9259 15.2213 15.2213 15.4620 15.4620 15.6794 15.6794 15.7733 15.7733 15.8512 15.8512 16.5262 16.5262 16.8213 16.8213 17.4539 17.4539 17.5330 17.5330 17.7215 17.7215 17.8396 17.8396 17.9519 17.9519 18.0265 18.0265 18.2913 18.2913 18.3496 18.3496 18.8293 18.8293 18.9823 18.9823 19.4141 19.4141 19.5397 19.5397 19.7719 19.7719 19.8406 19.8406 20.0285 20.0285 20.1831 20.1831 20.5087 20.5087 20.6102 20.6102 20.8173 20.8173 21.0658 21.0658 21.2017 21.2017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4000 ( 5377 PWs) bands (ev): -73.2387 -73.2387 -73.2386 -73.2386 -45.0452 -45.0452 -45.0058 -45.0058 -44.9849 -44.9849 -44.9385 -44.9385 -44.9269 -44.9269 -44.8839 -44.8839 -40.0693 -40.0693 -40.0691 -40.0691 -26.5433 -26.5433 -26.5427 -26.5427 -26.5402 -26.5402 -26.5397 -26.5397 -19.5266 -19.5266 -19.4363 -19.4363 -19.4122 -19.4122 -19.3822 -19.3822 -19.3493 -19.3493 -19.3156 -19.3156 -18.7510 -18.7510 -18.6864 -18.6864 -18.6552 -18.6552 -18.6186 -18.6186 -18.6012 -18.6012 -18.5816 -18.5816 -18.5507 -18.5507 -18.5090 -18.5090 -18.4889 -18.4889 -18.3523 -18.3523 -18.3214 -18.3214 -18.0856 -18.0856 13.3918 13.3918 13.8584 13.8584 14.2067 14.2067 14.4484 14.4484 14.5532 14.5532 14.7402 14.7402 14.8459 14.8459 15.1459 15.1459 15.3008 15.3008 15.5118 15.5118 15.6446 15.6446 15.6862 15.6862 16.3100 16.3100 16.8063 16.8063 17.6290 17.6290 17.6916 17.6916 17.8017 17.8017 17.9634 17.9634 18.0188 18.0188 18.1578 18.1578 18.3541 18.3541 18.5903 18.5903 18.7758 18.7758 19.2220 19.2220 19.5774 19.5774 19.6709 19.6709 19.8086 19.8086 19.9853 19.9853 20.2722 20.2722 20.3406 20.3406 20.5029 20.5029 20.6486 20.6486 20.7882 20.7882 20.9051 20.9051 21.1031 21.1031 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 0.3830 0.3830 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.4000 ( 5400 PWs) bands (ev): -73.2388 -73.2388 -73.2386 -73.2386 -45.0034 -45.0034 -44.9916 -44.9916 -44.9911 -44.9911 -44.9359 -44.9359 -44.9356 -44.9356 -44.9294 -44.9294 -40.0691 -40.0691 -40.0689 -40.0689 -26.5410 -26.5410 -26.5409 -26.5409 -26.5405 -26.5405 -26.5404 -26.5404 -19.4248 -19.4248 -19.4172 -19.4172 -19.4151 -19.4151 -19.3828 -19.3828 -19.3517 -19.3517 -19.3348 -19.3348 -18.6728 -18.6728 -18.6575 -18.6575 -18.6467 -18.6467 -18.5941 -18.5941 -18.5938 -18.5938 -18.5650 -18.5650 -18.5624 -18.5624 -18.5135 -18.5135 -18.5071 -18.5071 -18.3715 -18.3715 -18.3277 -18.3277 -18.3089 -18.3089 13.9000 13.9000 14.1532 14.1532 14.2412 14.2412 14.3628 14.3628 14.4046 14.4046 14.6354 14.6354 14.7378 14.7378 14.9835 14.9835 15.2883 15.2883 15.3376 15.3376 15.4724 15.4724 15.5382 15.5382 16.9940 16.9940 17.2575 17.2575 17.3777 17.3777 17.6823 17.6823 17.8118 17.8118 17.9966 17.9966 18.1767 18.1767 18.4066 18.4066 18.4389 18.4389 18.5262 18.5262 18.6812 18.6812 18.7487 18.7487 19.5859 19.5859 19.7409 19.7409 20.1281 20.1281 20.3603 20.3603 20.4966 20.4966 20.4980 20.4980 20.7538 20.7538 20.7642 20.7642 20.8447 20.8447 20.9472 20.9472 20.9882 20.9882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.2000 ( 5386 PWs) bands (ev): -73.2387 -73.2387 -73.2386 -73.2386 -45.0683 -45.0683 -45.0456 -45.0456 -44.9884 -44.9884 -44.9320 -44.9320 -44.8835 -44.8835 -44.8649 -44.8649 -40.0697 -40.0697 -40.0696 -40.0696 -26.5457 -26.5457 -26.5440 -26.5440 -26.5414 -26.5414 -26.5398 -26.5398 -19.5875 -19.5875 -19.5294 -19.5294 -19.4350 -19.4350 -19.3998 -19.3998 -19.3421 -19.3421 -19.2801 -19.2801 -18.7833 -18.7833 -18.7433 -18.7433 -18.7192 -18.7192 -18.6635 -18.6635 -18.6025 -18.6025 -18.5710 -18.5710 -18.5303 -18.5303 -18.5104 -18.5104 -18.4862 -18.4862 -18.3379 -18.3379 -18.0857 -18.0857 -17.9815 -17.9815 12.5150 12.5150 13.5671 13.5671 14.3320 14.3320 14.4262 14.4262 14.6987 14.6987 14.7825 14.7825 15.0442 15.0442 15.2050 15.2050 15.5681 15.5681 15.6645 15.6645 15.8323 15.8323 16.1566 16.1566 16.5040 16.5040 16.6246 16.6246 17.4199 17.4199 17.5506 17.5506 17.6763 17.6763 17.7386 17.7386 17.7655 17.7655 17.9518 17.9518 18.2353 18.2353 18.3883 18.3883 18.7002 18.7002 19.1091 19.1091 19.3096 19.3096 19.4579 19.4579 19.5486 19.5486 19.7903 19.7903 19.8449 19.8449 20.3086 20.3086 20.6182 20.6182 20.6531 20.6531 20.7296 20.7296 21.1434 21.1434 21.2380 21.2380 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 0.9996 0.9996 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 19.2155 ev ! total energy = -1324.04906788 Ry Harris-Foulkes estimate = -1324.04906788 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -355.48098367 Ry hartree contribution = 236.84491468 Ry xc contribution = -198.44211661 Ry ewald contribution = -1006.97051312 Ry smearing contrib. (-TS) = -0.00036916 Ry convergence has been achieved in 12 iterations Writing output data file V3Ir.save init_run : 1.92s CPU 2.07s WALL ( 1 calls) electrons : 73.63s CPU 76.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.46s CPU 1.48s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 62.23s CPU 62.92s WALL ( 13 calls) sum_band : 9.02s CPU 10.32s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.14s WALL ( 13 calls) newd : 2.21s CPU 3.54s WALL ( 13 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 297 calls) cegterg : 59.62s CPU 60.24s WALL ( 143 calls) Called by sum_band: sum_band:bec : 1.39s CPU 1.38s WALL ( 143 calls) addusdens : 1.36s CPU 2.53s WALL ( 13 calls) Called by *egterg: h_psi : 30.22s CPU 30.54s WALL ( 698 calls) s_psi : 4.40s CPU 4.47s WALL ( 698 calls) g_psi : 0.07s CPU 0.06s WALL ( 544 calls) cdiaghg : 19.75s CPU 20.00s WALL ( 676 calls) cegterg:over : 2.28s CPU 2.31s WALL ( 544 calls) cegterg:upda : 1.91s CPU 1.92s WALL ( 544 calls) cegterg:last : 0.69s CPU 0.68s WALL ( 143 calls) cdiaghg:chol : 1.32s CPU 1.25s WALL ( 676 calls) cdiaghg:inve : 0.89s CPU 0.96s WALL ( 676 calls) cdiaghg:para : 1.68s CPU 1.72s WALL ( 1352 calls) Called by h_psi: h_psi:vloc : 23.61s CPU 23.94s WALL ( 698 calls) h_psi:vnl : 6.48s CPU 6.51s WALL ( 698 calls) add_vuspsi : 3.68s CPU 3.64s WALL ( 698 calls) General routines calbec : 3.82s CPU 3.93s WALL ( 841 calls) fft : 0.32s CPU 0.34s WALL ( 397 calls) ffts : 0.01s CPU 0.02s WALL ( 104 calls) fftw : 25.13s CPU 25.52s WALL ( 241616 calls) interpolate : 0.11s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 8.60s CPU 8.74s WALL ( 242117 calls) PWSCF : 1m18.74s CPU 1m23.60s WALL This run was terminated on: 20: 2:11 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=