Program PWSCF v.5.4.0 starts on 3Aug2017 at 18:58:31 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 55 41 11 3525 2260 333 Max 56 42 12 3530 2280 340 Sum 1993 1495 421 126947 81653 12127 bravais-lattice index = 14 lattice parameter (alat) = 9.9910 a.u. unit-cell volume = 1523.0054 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 54.0000 Ry charge density cutoff = 290.0000 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)= 9.990981 celldm(2)= 1.000000 celldm(3)= 1.763382 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 1.763382 ) 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 0.567092 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Re read from file: /users/gautes/Pseudo/Re.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 151eeb7d95de718c8ba0a4937714e2a1 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) Re 15.00 186.20700 Re( 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 ) ( 0.8816909 ) 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 0.1890307), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1890307), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1890307), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1890307), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1890307), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1890307), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1890307), 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: 126947 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 81653 G-vectors FFT dimensions: ( 48, 48, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 578, 82) NL pseudopotentials 0.77 Mb ( 289, 174) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3527) G-vector shells 0.01 Mb ( 1678) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 578, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.44 Mb ( 174, 2, 82) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 67.96512, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 6.8 Mb Self-consistent Calculation iteration # 1 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 total cpu time spent up to now is 11.8 secs total energy = -503.76088649 Ry Harris-Foulkes estimate = -504.16296902 Ry estimated scf accuracy < 0.84103700 Ry iteration # 2 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 3.1 total cpu time spent up to now is 17.9 secs total energy = -503.86492409 Ry Harris-Foulkes estimate = -503.86851881 Ry estimated scf accuracy < 0.01024482 Ry iteration # 3 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 12.3 total cpu time spent up to now is 28.8 secs total energy = -503.86697691 Ry Harris-Foulkes estimate = -503.86801995 Ry estimated scf accuracy < 0.00218439 Ry iteration # 4 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 4.9 total cpu time spent up to now is 35.9 secs total energy = -503.86709466 Ry Harris-Foulkes estimate = -503.86867508 Ry estimated scf accuracy < 0.00422879 Ry iteration # 5 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-06, avg # of iterations = 3.2 total cpu time spent up to now is 42.2 secs total energy = -503.86788435 Ry Harris-Foulkes estimate = -503.86790662 Ry estimated scf accuracy < 0.00008579 Ry iteration # 6 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.3 total cpu time spent up to now is 47.7 secs total energy = -503.86790588 Ry Harris-Foulkes estimate = -503.86790361 Ry estimated scf accuracy < 0.00000239 Ry iteration # 7 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-09, avg # of iterations = 4.0 total cpu time spent up to now is 54.9 secs total energy = -503.86790745 Ry Harris-Foulkes estimate = -503.86790751 Ry estimated scf accuracy < 0.00000035 Ry iteration # 8 ecut= 54.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 60.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10187 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8779 -43.8779 -43.8779 -43.8779 -33.0689 -33.0689 -33.0686 -33.0686 -32.9848 -32.9848 -32.9848 -32.9848 -22.0263 -22.0263 -22.0142 -22.0142 -8.7288 -8.7288 -8.6447 -8.6447 -6.9037 -6.9037 -6.6357 -6.6357 -6.6111 -6.6111 -6.5894 -6.5894 -3.0665 -3.0665 -1.8879 -1.8879 0.1023 0.1023 0.5403 0.5403 0.7663 0.7663 0.8313 0.8313 1.2332 1.2332 1.3007 1.3007 1.3616 1.3616 1.4428 1.4428 1.6000 1.6000 1.6304 1.6304 1.7681 1.7681 2.3506 2.3506 2.4200 2.4200 2.5995 2.5995 3.7882 3.7882 4.0755 4.0755 7.0702 7.0702 8.3405 8.3405 8.3441 8.3441 8.7150 8.7150 8.9648 8.9648 9.1856 9.1856 9.9275 9.9275 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 0.0000 0.0000 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 0.1890 ( 10229 PWs) bands (ev): -73.9017 -73.9017 -73.9016 -73.9016 -43.8780 -43.8780 -43.8779 -43.8779 -33.0689 -33.0689 -33.0687 -33.0687 -32.9849 -32.9849 -32.9848 -32.9848 -22.0233 -22.0233 -22.0172 -22.0172 -8.7059 -8.7059 -8.6639 -8.6639 -6.8417 -6.8417 -6.6966 -6.6966 -6.6242 -6.6242 -6.6011 -6.6011 -2.8304 -2.8304 -2.2742 -2.2742 0.5388 0.5388 0.6382 0.6382 0.8895 0.8895 0.9412 0.9412 1.0700 1.0700 1.2072 1.2072 1.3528 1.3528 1.4001 1.4001 1.4958 1.4958 1.5707 1.5707 1.5974 1.5974 1.9763 1.9763 2.8218 2.8218 3.0525 3.0525 3.4671 3.4671 3.7443 3.7443 7.3946 7.3946 8.2372 8.2372 8.4629 8.4629 8.5360 8.5360 8.6408 8.6408 8.8535 8.8535 10.2344 10.2345 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 0.0000 0.0000 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 ( 10224 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8780 -43.8780 -33.0689 -33.0689 -33.0687 -33.0687 -32.9849 -32.9849 -32.9849 -32.9849 -22.0251 -22.0251 -22.0133 -22.0133 -8.7321 -8.7321 -8.6570 -8.6570 -6.8989 -6.8989 -6.6831 -6.6831 -6.6185 -6.6185 -6.6169 -6.6169 -2.8715 -2.8715 -1.9743 -1.9743 0.2276 0.2276 0.5611 0.5611 0.8047 0.8047 0.8308 0.8308 1.1461 1.1461 1.2940 1.2940 1.4110 1.4110 1.4578 1.4578 1.6037 1.6037 1.6370 1.6370 1.7703 1.7703 2.2622 2.2622 2.5247 2.5247 2.7018 2.7018 3.5272 3.5272 3.8798 3.8798 7.1315 7.1315 8.2639 8.2639 8.4945 8.4945 8.6924 8.6924 8.9584 8.9584 9.4713 9.4713 10.0013 10.0013 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 0.0000 0.0000 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 0.1890 ( 10232 PWs) bands (ev): -73.9017 -73.9017 -73.9016 -73.9016 -43.8780 -43.8780 -43.8780 -43.8780 -33.0689 -33.0689 -33.0687 -33.0687 -32.9849 -32.9849 -32.9849 -32.9849 -22.0222 -22.0222 -22.0163 -22.0163 -8.7116 -8.7116 -8.6740 -8.6740 -6.8406 -6.8406 -6.7113 -6.7113 -6.6536 -6.6536 -6.6321 -6.6321 -2.6803 -2.6803 -2.2476 -2.2476 0.5925 0.5925 0.6642 0.6642 0.9084 0.9084 0.9485 0.9485 1.0207 1.0207 1.2074 1.2074 1.2594 1.2594 1.3676 1.3676 1.4663 1.4663 1.6304 1.6304 1.6840 1.6840 1.9653 1.9653 2.8506 2.8506 3.0843 3.0843 3.3545 3.3545 3.6378 3.6378 7.4496 7.4496 8.1573 8.1573 8.4402 8.4402 8.6473 8.6473 8.7111 8.7111 8.9267 8.9267 10.1276 10.1276 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 0.0000 0.0000 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 ( 10204 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8779 -43.8779 -33.0689 -33.0689 -33.0687 -33.0687 -32.9850 -32.9850 -32.9849 -32.9849 -22.0227 -22.0227 -22.0115 -22.0115 -8.7400 -8.7400 -8.6818 -8.6818 -6.8911 -6.8911 -6.7720 -6.7720 -6.6712 -6.6712 -6.6230 -6.6230 -2.4787 -2.4787 -2.0859 -2.0859 0.3950 0.3950 0.4927 0.4927 0.8509 0.8509 0.9264 0.9264 1.1190 1.1190 1.2459 1.2459 1.4523 1.4523 1.5130 1.5130 1.5656 1.5656 1.6894 1.6894 1.8084 1.8084 2.0806 2.0806 2.6537 2.6537 2.8447 2.8447 3.0913 3.0913 3.6600 3.6600 7.2033 7.2033 8.2003 8.2003 8.6822 8.6822 9.0517 9.0517 9.1451 9.1451 9.7588 9.7588 10.0851 10.0851 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 0.0000 0.0000 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 0.1890 ( 10199 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8779 -43.8779 -33.0688 -33.0688 -33.0687 -33.0687 -32.9850 -32.9850 -32.9850 -32.9850 -22.0199 -22.0199 -22.0143 -22.0143 -8.7237 -8.7237 -8.6946 -8.6946 -6.8426 -6.8426 -6.7707 -6.7707 -6.6861 -6.6861 -6.6743 -6.6743 -2.3798 -2.3798 -2.1850 -2.1850 0.5667 0.5667 0.6825 0.6825 0.8991 0.8991 0.9232 0.9232 1.0436 1.0436 1.1750 1.1750 1.2677 1.2677 1.3105 1.3105 1.5596 1.5596 1.6865 1.6865 1.8049 1.8049 1.9352 1.9352 2.8708 2.8708 3.0778 3.0778 3.1184 3.1184 3.4792 3.4792 7.4777 7.4777 8.0436 8.0436 8.5460 8.5460 8.9396 8.9396 8.9895 8.9895 9.1179 9.1179 10.2816 10.2816 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 0.0000 0.0000 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 ( 10212 PWs) bands (ev): -73.9017 -73.9017 -73.9016 -73.9016 -43.8780 -43.8780 -43.8779 -43.8779 -33.0688 -33.0688 -33.0688 -33.0688 -32.9851 -32.9851 -32.9850 -32.9850 -22.0215 -22.0215 -22.0106 -22.0106 -8.7446 -8.7446 -8.6941 -8.6941 -6.8904 -6.8904 -6.8107 -6.8107 -6.6942 -6.6942 -6.6256 -6.6256 -2.3863 -2.3863 -1.9802 -1.9802 0.2387 0.2387 0.5338 0.5338 0.9321 0.9321 0.9971 0.9971 1.1645 1.1645 1.1765 1.1765 1.4585 1.4585 1.5371 1.5371 1.5604 1.5604 1.7584 1.7584 1.8101 1.8101 1.9883 1.9883 2.5975 2.5975 2.9197 2.9197 3.0298 3.0298 3.5554 3.5554 7.2066 7.2066 8.2102 8.2102 9.0296 9.0296 9.3558 9.3558 9.4814 9.4814 9.7878 9.7878 9.9661 9.9661 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 0.0000 0.0000 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 0.1890 ( 10200 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8779 -43.8779 -33.0688 -33.0688 -33.0688 -33.0688 -32.9851 -32.9851 -32.9850 -32.9850 -22.0188 -22.0188 -22.0133 -22.0133 -8.7303 -8.7303 -8.7051 -8.7051 -6.8483 -6.8483 -6.8034 -6.8034 -6.7075 -6.7075 -6.6773 -6.6773 -2.2856 -2.2856 -2.0836 -2.0836 0.4399 0.4399 0.6617 0.6617 0.9143 0.9143 0.9478 0.9478 1.1169 1.1169 1.1415 1.1415 1.2824 1.2824 1.3334 1.3334 1.6093 1.6093 1.7179 1.7179 1.8890 1.8890 1.9011 1.9011 2.8060 2.8060 2.9783 2.9783 3.1248 3.1248 3.4123 3.4123 7.4483 7.4483 8.0025 8.0025 8.7863 8.7863 9.0985 9.0985 9.2714 9.2714 9.4261 9.4261 10.0769 10.0769 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 0.0000 0.0000 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 ( 10224 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8780 -43.8780 -33.0689 -33.0689 -33.0687 -33.0687 -32.9850 -32.9850 -32.9849 -32.9849 -22.0233 -22.0233 -22.0120 -22.0120 -8.7378 -8.7378 -8.6755 -8.6755 -6.8912 -6.8912 -6.7476 -6.7476 -6.6601 -6.6601 -6.6265 -6.6265 -2.5569 -2.5569 -2.0897 -2.0897 0.4085 0.4085 0.5069 0.5069 0.8135 0.8135 0.8941 0.8941 1.1117 1.1117 1.2745 1.2745 1.4420 1.4420 1.4999 1.4999 1.5984 1.5984 1.6577 1.6577 1.7916 1.7916 2.1287 2.1287 2.6462 2.6462 2.7992 2.7992 3.1270 3.1270 3.7459 3.7459 7.1963 7.1963 8.2575 8.2575 8.6213 8.6213 8.8445 8.8445 9.0296 9.0296 9.7454 9.7454 10.0441 10.0441 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 0.0000 0.0000 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 0.1890 ( 10199 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8779 -43.8779 -33.0688 -33.0688 -33.0687 -33.0687 -32.9850 -32.9850 -32.9849 -32.9849 -22.0205 -22.0205 -22.0148 -22.0148 -8.7206 -8.7206 -8.6892 -8.6892 -6.8393 -6.8393 -6.7491 -6.7491 -6.6813 -6.6813 -6.6724 -6.6724 -2.4440 -2.4440 -2.2122 -2.2122 0.6161 0.6161 0.6774 0.6774 0.8939 0.8939 0.9240 0.9240 1.0198 1.0198 1.1973 1.1973 1.2587 1.2587 1.2995 1.2995 1.5434 1.5434 1.6787 1.6787 1.7662 1.7662 1.9406 1.9406 2.8723 2.8723 3.0860 3.0860 3.1442 3.1442 3.5381 3.5381 7.4913 7.4913 8.1504 8.1504 8.3661 8.3661 8.6460 8.6460 9.0330 9.0330 9.1643 9.1643 10.2828 10.2831 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 0.0000 0.0000 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 ( 10194 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8779 -43.8779 -33.0689 -33.0689 -33.0687 -33.0687 -32.9851 -32.9851 -32.9850 -32.9850 -22.0215 -22.0215 -22.0106 -22.0106 -8.7440 -8.7440 -8.6938 -8.6938 -6.8834 -6.8834 -6.8034 -6.8034 -6.7000 -6.7000 -6.6393 -6.6393 -2.2927 -2.2927 -2.0813 -2.0813 0.2578 0.2578 0.5978 0.5978 0.8880 0.8880 0.9622 0.9622 1.1447 1.1447 1.2317 1.2317 1.4447 1.4447 1.5679 1.5679 1.5995 1.5995 1.7223 1.7223 1.8184 1.8184 1.9701 1.9701 2.6422 2.6422 2.8201 2.8201 2.9110 2.9110 3.6696 3.6696 7.2179 7.2179 8.3608 8.3608 8.9247 8.9247 9.2071 9.2071 9.3645 9.3645 9.6178 9.6178 9.8877 9.8877 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 0.0000 0.0000 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 0.1890 ( 10202 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8779 -43.8779 -33.0688 -33.0688 -33.0688 -33.0688 -32.9851 -32.9851 -32.9850 -32.9850 -22.0188 -22.0188 -22.0133 -22.0133 -8.7306 -8.7306 -8.7039 -8.7039 -6.8385 -6.8385 -6.7931 -6.7931 -6.7164 -6.7164 -6.6927 -6.6927 -2.2392 -2.2392 -2.1242 -2.1242 0.4435 0.4435 0.6968 0.6968 0.9046 0.9046 0.9414 0.9414 1.0907 1.0907 1.1702 1.1702 1.2545 1.2545 1.3460 1.3460 1.6370 1.6370 1.7265 1.7265 1.8568 1.8568 1.9103 1.9103 2.8158 2.8158 2.9132 2.9132 3.0670 3.0670 3.4774 3.4774 7.4688 7.4688 8.1330 8.1330 8.5170 8.5170 8.6924 8.6924 9.4312 9.4312 9.6598 9.6598 10.0436 10.0437 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 0.0000 0.0000 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 ( 10212 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8780 -43.8780 -33.0688 -33.0688 -33.0688 -33.0688 -32.9852 -32.9852 -32.9850 -32.9850 -22.0209 -22.0209 -22.0102 -22.0102 -8.7456 -8.7456 -8.6997 -8.6997 -6.8741 -6.8741 -6.8141 -6.8141 -6.7184 -6.7184 -6.6561 -6.6561 -2.1683 -2.1683 -2.0937 -2.0937 0.1468 0.1468 0.7510 0.7510 0.8892 0.8892 0.9200 0.9200 1.1576 1.1576 1.2740 1.2740 1.3927 1.3927 1.6264 1.6264 1.6530 1.6530 1.7719 1.7719 1.7977 1.7977 1.8724 1.8724 2.6774 2.6774 2.7418 2.7418 2.7550 2.7550 3.7282 3.7282 7.2245 7.2245 8.8063 8.8063 8.9117 8.9117 9.2685 9.2685 9.2879 9.2879 9.3046 9.3046 9.7431 9.7431 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 0.0000 0.0000 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 0.1890 ( 10209 PWs) bands (ev): -73.9016 -73.9016 -73.9016 -73.9016 -43.8780 -43.8780 -43.8780 -43.8780 -33.0688 -33.0688 -33.0688 -33.0688 -32.9851 -32.9851 -32.9850 -32.9850 -22.0182 -22.0182 -22.0128 -22.0128 -8.7345 -8.7345 -8.7076 -8.7076 -6.8260 -6.8260 -6.8012 -6.8012 -6.7322 -6.7322 -6.7166 -6.7166 -2.1655 -2.1655 -2.0869 -2.0869 0.3567 0.3567 0.7303 0.7303 0.9221 0.9221 0.9434 0.9434 1.1029 1.1029 1.1975 1.1975 1.2153 1.2153 1.3764 1.3764 1.7096 1.7096 1.7440 1.7440 1.8804 1.8804 1.8911 1.8911 2.7773 2.7773 2.8081 2.8081 3.0003 3.0003 3.4963 3.4963 7.4633 7.4633 8.2734 8.2734 8.4272 8.4272 8.5503 8.5503 9.7063 9.7063 9.7917 9.7917 9.9876 9.9876 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 0.0000 0.0000 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 5.0454 ev ! total energy = -503.86790752 Ry Harris-Foulkes estimate = -503.86790750 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -241.16808735 Ry hartree contribution = 133.32160924 Ry xc contribution = -132.97262573 Ry ewald contribution = -263.04880367 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BaReH9.save init_run : 5.05s CPU 2.71s WALL ( 1 calls) electrons : 92.11s CPU 55.36s WALL ( 1 calls) Called by init_run: wfcinit : 3.56s CPU 1.86s WALL ( 1 calls) potinit : 0.32s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 75.25s CPU 45.90s WALL ( 8 calls) sum_band : 13.22s CPU 7.29s WALL ( 8 calls) v_of_rho : 0.17s CPU 0.09s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.16s CPU 0.08s WALL ( 9 calls) newd : 3.57s CPU 2.12s WALL ( 9 calls) mix_rho : 0.11s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.15s WALL ( 238 calls) cegterg : 72.41s CPU 44.44s WALL ( 112 calls) Called by sum_band: sum_band:bec : 1.84s CPU 0.94s WALL ( 112 calls) addusdens : 1.58s CPU 1.07s WALL ( 8 calls) Called by *egterg: h_psi : 47.46s CPU 26.82s WALL ( 630 calls) s_psi : 3.40s CPU 1.89s WALL ( 630 calls) g_psi : 0.10s CPU 0.06s WALL ( 504 calls) cdiaghg : 14.32s CPU 10.83s WALL ( 616 calls) cegterg:over : 3.50s CPU 2.27s WALL ( 504 calls) cegterg:upda : 3.19s CPU 2.04s WALL ( 504 calls) cegterg:last : 0.59s CPU 0.51s WALL ( 112 calls) cdiaghg:chol : 0.94s CPU 0.63s WALL ( 616 calls) cdiaghg:inve : 0.46s CPU 0.44s WALL ( 616 calls) cdiaghg:para : 0.91s CPU 0.80s WALL ( 1232 calls) Called by h_psi: h_psi:vloc : 39.94s CPU 22.67s WALL ( 630 calls) h_psi:vnl : 7.32s CPU 4.05s WALL ( 630 calls) add_vuspsi : 4.06s CPU 2.21s WALL ( 630 calls) General routines calbec : 4.51s CPU 2.47s WALL ( 742 calls) fft : 0.32s CPU 0.18s WALL ( 263 calls) ffts : 0.10s CPU 0.04s WALL ( 68 calls) fftw : 44.49s CPU 25.09s WALL ( 127524 calls) interpolate : 0.14s CPU 0.08s WALL ( 68 calls) Parallel routines fft_scatter : 19.52s CPU 11.14s WALL ( 127855 calls) PWSCF : 1m41.26s CPU 1m 4.84s WALL This run was terminated on: 18:59:36 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=