Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:18:14 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 77 54 15 2691 1573 238 Max 78 55 16 2695 1593 241 Sum 2773 1945 559 96905 57001 8609 bravais-lattice index = 14 lattice parameter (alat) = 11.1580 a.u. unit-cell volume = 982.3039 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 324.0000 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)= 11.158015 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 PseudoPot. # 4 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) O 6.00 15.99940 O( 1.00) Ir 17.00 192.21700 Ir( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 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_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 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_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 96905 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 57001 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 410, 100) NL pseudopotentials 0.69 Mb ( 205, 222) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2693) G-vector shells 0.00 Mb ( 628) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.50 Mb ( 410, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.68 Mb ( 222, 2, 100) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.96169, renormalised to 84.00000 Starting wfc are 114 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 78.1 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 13.3 secs total energy = -627.00489691 Ry Harris-Foulkes estimate = -630.32950519 Ry estimated scf accuracy < 4.16192341 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 5.0 total cpu time spent up to now is 23.2 secs total energy = -627.08694849 Ry Harris-Foulkes estimate = -633.55536495 Ry estimated scf accuracy < 17.39235910 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 4.4 total cpu time spent up to now is 31.6 secs total energy = -629.61629527 Ry Harris-Foulkes estimate = -629.72067140 Ry estimated scf accuracy < 0.26709234 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-04, avg # of iterations = 5.7 total cpu time spent up to now is 39.7 secs total energy = -629.68520230 Ry Harris-Foulkes estimate = -629.68858757 Ry estimated scf accuracy < 0.01279352 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 6.3 total cpu time spent up to now is 49.8 secs total energy = -629.69106559 Ry Harris-Foulkes estimate = -629.69126887 Ry estimated scf accuracy < 0.00179716 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-06, avg # of iterations = 5.5 total cpu time spent up to now is 58.2 secs total energy = -629.69127411 Ry Harris-Foulkes estimate = -629.69134163 Ry estimated scf accuracy < 0.00014583 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 3.1 total cpu time spent up to now is 64.9 secs total energy = -629.69128894 Ry Harris-Foulkes estimate = -629.69129647 Ry estimated scf accuracy < 0.00001802 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.6 total cpu time spent up to now is 72.7 secs total energy = -629.69129548 Ry Harris-Foulkes estimate = -629.69129576 Ry estimated scf accuracy < 0.00000059 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-10, avg # of iterations = 3.9 total cpu time spent up to now is 81.4 secs total energy = -629.69129585 Ry Harris-Foulkes estimate = -629.69129588 Ry estimated scf accuracy < 0.00000015 Ry iteration # 10 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 87.4 secs total energy = -629.69129585 Ry Harris-Foulkes estimate = -629.69129587 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 3.1 total cpu time spent up to now is 94.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7119 PWs) bands (ev): -82.0936 -82.0936 -48.8932 -48.8932 -35.3363 -35.3363 -35.3363 -35.3363 -29.0729 -29.0729 -14.9982 -14.9982 -14.8579 -14.8579 -10.6209 -10.6209 -9.4266 -9.4266 -9.4266 -9.4266 -6.8087 -6.8087 -6.2469 -6.2469 -6.2469 -6.2469 -5.5159 -5.5159 -5.1449 -5.1449 -5.1449 -5.1449 -1.9230 -1.9230 -1.5301 -1.5301 -0.1334 -0.1334 -0.1334 -0.1334 0.4635 0.4635 0.4635 0.4635 5.0145 5.0145 5.0145 5.0145 5.3366 5.3366 6.4838 6.4838 6.4975 6.4975 6.4975 6.4975 7.7378 7.7378 8.3011 8.3011 8.3011 8.3011 9.0897 9.0897 9.0897 9.0897 9.1050 9.1050 9.6058 9.6058 9.7688 9.7688 9.7688 9.7688 10.0669 10.0669 10.0848 10.0848 10.0848 10.0848 10.6200 10.6200 10.6200 10.6200 11.0129 11.0129 14.3743 14.3743 14.3743 14.3743 15.0198 15.0198 15.0198 15.0198 16.0906 16.0906 16.3929 16.3929 16.3929 16.3929 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 0.0000 0.0000 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 0.2449 ( 7168 PWs) bands (ev): -82.0937 -82.0937 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0729 -29.0729 -14.9838 -14.9838 -14.8692 -14.8692 -10.6247 -10.6247 -9.4473 -9.4473 -9.4356 -9.4356 -6.7104 -6.7104 -6.1957 -6.1957 -6.1701 -6.1701 -5.6206 -5.6206 -5.3110 -5.3110 -5.2402 -5.2402 -1.8168 -1.8168 -1.5094 -1.5094 -0.0371 -0.0371 0.0563 0.0563 0.4504 0.4504 0.5178 0.5178 5.1980 5.1980 5.2125 5.2125 5.5959 5.5959 6.3119 6.3119 6.4577 6.4577 6.4726 6.4726 7.4972 7.4972 7.9669 7.9669 8.0700 8.0700 8.7325 8.7325 8.7448 8.7448 9.1615 9.1615 9.1756 9.1756 9.4717 9.4717 9.5459 9.5459 9.8654 9.8654 9.8807 9.8807 9.9813 9.9813 10.7690 10.7690 10.8810 10.8810 11.2630 11.2630 14.7573 14.7573 14.7705 14.7705 15.4507 15.4507 15.4559 15.4559 16.1961 16.1961 16.3159 16.3159 16.3712 16.3712 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 0.9998 0.9998 0.0000 0.0000 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 0.4899 ( 7174 PWs) bands (ev): -82.0937 -82.0937 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9464 -14.9464 -14.9016 -14.9016 -10.6310 -10.6310 -9.4815 -9.4815 -9.4499 -9.4499 -6.4092 -6.4092 -6.0884 -6.0884 -5.9995 -5.9995 -5.9502 -5.9502 -5.5761 -5.5761 -5.4399 -5.4399 -1.6215 -1.6215 -1.5069 -1.5069 0.1784 0.1784 0.3713 0.3713 0.4246 0.4246 0.5847 0.5847 5.5527 5.5527 5.6211 5.6211 6.0189 6.0189 6.2774 6.2774 6.4226 6.4226 6.4625 6.4625 6.9275 6.9275 7.3182 7.3182 7.5102 7.5102 8.2699 8.2699 8.3226 8.3226 8.3415 8.3415 9.2842 9.2842 9.3489 9.3489 9.3787 9.3787 9.5312 9.5312 9.5546 9.5546 9.7490 9.7490 10.9613 10.9613 11.1542 11.1542 11.5619 11.5619 15.3635 15.3635 15.3860 15.3860 16.0716 16.0716 16.1311 16.1311 16.5647 16.5647 16.6797 16.6797 16.6843 16.6843 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 7168 PWs) bands (ev): -82.0937 -82.0937 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0729 -29.0729 -14.9838 -14.9838 -14.8692 -14.8692 -10.6247 -10.6247 -9.4473 -9.4473 -9.4356 -9.4356 -6.7104 -6.7104 -6.1957 -6.1957 -6.1701 -6.1701 -5.6206 -5.6206 -5.3110 -5.3110 -5.2402 -5.2402 -1.8168 -1.8168 -1.5094 -1.5094 -0.0371 -0.0371 0.0563 0.0563 0.4504 0.4504 0.5178 0.5178 5.1980 5.1980 5.2125 5.2125 5.5959 5.5959 6.3119 6.3119 6.4577 6.4577 6.4726 6.4726 7.4972 7.4972 7.9669 7.9669 8.0700 8.0700 8.7325 8.7325 8.7448 8.7448 9.1615 9.1615 9.1756 9.1756 9.4717 9.4717 9.5459 9.5459 9.8654 9.8654 9.8807 9.8807 9.9813 9.9813 10.7690 10.7690 10.8810 10.8810 11.2630 11.2630 14.7573 14.7573 14.7705 14.7705 15.4507 15.4507 15.4559 15.4559 16.1961 16.1961 16.3159 16.3159 16.3712 16.3712 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 0.9998 0.9998 0.0000 0.0000 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 0.2309 0.1633 ( 7159 PWs) bands (ev): -82.0937 -82.0937 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0729 -29.0729 -14.9807 -14.9807 -14.8711 -14.8711 -10.6237 -10.6237 -9.4475 -9.4475 -9.4339 -9.4339 -6.7841 -6.7841 -6.2396 -6.2396 -6.0430 -6.0430 -5.6875 -5.6875 -5.3468 -5.3468 -5.1788 -5.1788 -1.7811 -1.7811 -1.4988 -1.4988 0.0212 0.0212 0.0869 0.0869 0.4883 0.4883 0.5018 0.5018 5.0088 5.0088 5.1548 5.1548 5.8850 5.8850 6.2254 6.2254 6.4482 6.4482 6.4738 6.4738 7.2840 7.2840 7.9385 7.9385 8.1845 8.1845 8.8109 8.8109 8.8139 8.8139 8.8481 8.8481 9.0347 9.0347 9.5051 9.5051 9.6109 9.6109 9.7574 9.7574 9.7665 9.7665 10.0570 10.0570 10.5412 10.5412 11.0653 11.0653 11.4154 11.4154 14.4112 14.4112 14.9916 14.9916 15.5521 15.5521 15.6026 15.6026 16.3298 16.3298 16.3632 16.3632 16.5635 16.5950 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 0.0771 0.0771 0.0000 0.0000 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 0.2309 0.4082 ( 7130 PWs) bands (ev): -82.0936 -82.0936 -48.8932 -48.8932 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9553 -14.9553 -14.8918 -14.8918 -10.6257 -10.6257 -9.4626 -9.4626 -9.4444 -9.4444 -6.7177 -6.7177 -6.1749 -6.1749 -6.1140 -6.1140 -5.6657 -5.6657 -5.4705 -5.4705 -5.3006 -5.3006 -1.6222 -1.6222 -1.4773 -1.4773 0.1943 0.1943 0.3751 0.3751 0.4598 0.4598 0.5667 0.5667 5.1919 5.1919 5.3234 5.3234 5.8892 5.8892 6.0126 6.0126 6.3498 6.3498 6.4429 6.4429 7.2414 7.2414 7.6642 7.6642 7.8830 7.8830 8.3602 8.3602 8.4173 8.4173 8.7780 8.7780 9.0596 9.0596 9.2463 9.2463 9.3019 9.3019 9.4123 9.4123 9.4986 9.4986 9.9239 9.9239 10.7283 10.7283 11.2460 11.2460 11.6430 11.6430 14.7945 14.7945 15.1779 15.1779 16.1746 16.1746 16.3712 16.3712 16.5735 16.5735 16.6095 16.6095 16.7468 16.7468 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 7145 PWs) bands (ev): -82.0936 -82.0936 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9275 -14.9275 -14.9180 -14.9180 -10.6280 -10.6280 -9.4774 -9.4774 -9.4469 -9.4469 -6.5645 -6.5645 -6.2646 -6.2646 -6.0316 -6.0316 -5.7645 -5.7645 -5.5294 -5.5294 -5.3568 -5.3568 -1.5318 -1.5318 -1.5012 -1.5012 0.3258 0.3258 0.3815 0.3815 0.5251 0.5251 0.5616 0.5616 5.2392 5.2392 5.5677 5.5677 5.9595 5.9595 6.1320 6.1320 6.2392 6.2392 6.4197 6.4197 7.0439 7.0439 7.3726 7.3726 7.7410 7.7410 8.2576 8.2576 8.3150 8.3150 8.5484 8.5484 9.0296 9.0296 9.1466 9.1466 9.2281 9.2281 9.4498 9.4498 9.4785 9.4785 9.7012 9.7012 11.0125 11.0125 11.1958 11.1958 11.6531 11.6531 15.0041 15.0041 15.3804 15.3804 16.3210 16.3210 16.5410 16.5410 16.7580 16.7580 17.0176 17.0176 17.1951 17.1951 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 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 7163 PWs) bands (ev): -82.0937 -82.0937 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9632 -14.9632 -14.8859 -14.8859 -10.6272 -10.6272 -9.4671 -9.4671 -9.4410 -9.4410 -6.6635 -6.6635 -6.1097 -6.1097 -6.0294 -6.0294 -5.8287 -5.8287 -5.5074 -5.5074 -5.2565 -5.2565 -1.6840 -1.6840 -1.4878 -1.4878 0.1169 0.1169 0.2783 0.2783 0.4551 0.4551 0.5512 0.5512 5.0642 5.0642 5.5979 5.5979 6.0135 6.0135 6.1667 6.1667 6.3895 6.3895 6.4652 6.4652 7.0894 7.0894 7.4592 7.4592 7.9784 7.9784 8.3235 8.3235 8.5806 8.5806 8.7934 8.7934 9.1116 9.1116 9.2740 9.2740 9.3840 9.3840 9.6109 9.6109 9.7158 9.7158 9.8242 9.8242 10.9197 10.9197 11.0757 11.0757 11.4946 11.4946 14.7109 14.7109 15.3632 15.3632 15.8699 15.8699 16.2150 16.2150 16.3564 16.3564 16.4902 16.4902 16.5908 16.5908 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 0.0002 0.0002 0.0000 0.0000 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 0.4619-0.1633 ( 7174 PWs) bands (ev): -82.0937 -82.0937 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9464 -14.9464 -14.9016 -14.9016 -10.6310 -10.6310 -9.4815 -9.4815 -9.4499 -9.4499 -6.4092 -6.4092 -6.0884 -6.0884 -5.9995 -5.9995 -5.9502 -5.9502 -5.5761 -5.5761 -5.4399 -5.4399 -1.6215 -1.6215 -1.5069 -1.5069 0.1784 0.1784 0.3713 0.3713 0.4246 0.4246 0.5847 0.5847 5.5527 5.5527 5.6211 5.6211 6.0189 6.0189 6.2774 6.2774 6.4226 6.4226 6.4625 6.4625 6.9275 6.9275 7.3182 7.3182 7.5102 7.5102 8.2699 8.2699 8.3226 8.3226 8.3415 8.3415 9.2842 9.2842 9.3489 9.3489 9.3787 9.3787 9.5312 9.5312 9.5546 9.5546 9.7490 9.7490 10.9613 10.9613 11.1542 11.1542 11.5619 11.5619 15.3635 15.3635 15.3860 15.3860 16.0716 16.0716 16.1311 16.1311 16.5647 16.5647 16.6797 16.6797 16.6843 16.6844 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 7130 PWs) bands (ev): -82.0936 -82.0936 -48.8932 -48.8932 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9553 -14.9553 -14.8918 -14.8918 -10.6257 -10.6257 -9.4626 -9.4626 -9.4444 -9.4444 -6.7177 -6.7177 -6.1749 -6.1749 -6.1140 -6.1140 -5.6657 -5.6657 -5.4705 -5.4705 -5.3006 -5.3006 -1.6222 -1.6222 -1.4773 -1.4773 0.1943 0.1943 0.3751 0.3751 0.4598 0.4598 0.5667 0.5667 5.1919 5.1919 5.3234 5.3234 5.8892 5.8892 6.0126 6.0126 6.3498 6.3498 6.4429 6.4429 7.2414 7.2414 7.6642 7.6642 7.8830 7.8830 8.3602 8.3602 8.4173 8.4173 8.7780 8.7780 9.0596 9.0596 9.2463 9.2463 9.3019 9.3019 9.4123 9.4123 9.4986 9.4986 9.9239 9.9239 10.7283 10.7283 11.2460 11.2460 11.6430 11.6430 14.7945 14.7945 15.1779 15.1779 16.1746 16.1746 16.3712 16.3712 16.5735 16.5735 16.6095 16.6095 16.7468 16.7468 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 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 7115 PWs) bands (ev): -82.0936 -82.0936 -48.8932 -48.8932 -35.3363 -35.3363 -35.3363 -35.3363 -29.0727 -29.0727 -14.9519 -14.9519 -14.8923 -14.8923 -10.6195 -10.6195 -9.4456 -9.4456 -9.4370 -9.4370 -6.9390 -6.9390 -6.2855 -6.2855 -6.2277 -6.2277 -5.4694 -5.4694 -5.3295 -5.3295 -5.2295 -5.2295 -1.5464 -1.5464 -1.4477 -1.4477 0.2846 0.2846 0.4960 0.4960 0.5295 0.5295 0.5672 0.5672 4.9908 4.9908 5.0601 5.0601 5.4879 5.4879 5.7184 5.7184 6.2525 6.2525 6.4339 6.4339 7.6338 7.6338 7.9481 7.9481 7.9852 7.9852 8.5024 8.5024 8.6028 8.6028 8.6364 8.6364 8.7293 8.7293 9.1849 9.1849 9.1976 9.1976 9.4499 9.4499 9.5018 9.5018 10.0218 10.0218 10.3389 10.3389 11.4223 11.4223 11.8270 11.8270 14.4337 14.4337 14.7486 14.7486 16.4790 16.4790 16.7449 16.7449 16.8803 16.8803 16.9022 16.9022 17.0352 17.0352 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 0.0477 0.0477 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 7140 PWs) bands (ev): -82.0936 -82.0936 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0727 -29.0727 -14.9374 -14.9374 -14.9057 -14.9057 -10.6210 -10.6210 -9.4590 -9.4590 -9.4353 -9.4353 -6.8547 -6.8547 -6.3746 -6.3746 -6.1634 -6.1634 -5.5485 -5.5485 -5.3334 -5.3334 -5.2462 -5.2462 -1.4951 -1.4951 -1.4556 -1.4556 0.3690 0.3690 0.4969 0.4969 0.5585 0.5585 0.5727 0.5727 5.0187 5.0187 5.1756 5.1756 5.5375 5.5375 5.7697 5.7697 6.1736 6.1736 6.4016 6.4016 7.4747 7.4747 7.7639 7.7639 7.8461 7.8461 8.2974 8.2974 8.7509 8.7509 8.8292 8.8292 8.9730 8.9730 9.0438 9.0438 9.1108 9.1108 9.1456 9.1456 9.2818 9.2818 9.9253 9.9253 10.6446 10.6446 11.3709 11.3709 11.8033 11.8033 14.6456 14.6456 14.8017 14.8017 16.7856 16.7856 16.8982 16.8982 16.9509 16.9509 17.0092 17.0092 17.2628 17.2628 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 0.6876 0.6876 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 7145 PWs) bands (ev): -82.0936 -82.0936 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9275 -14.9275 -14.9180 -14.9180 -10.6280 -10.6280 -9.4774 -9.4774 -9.4469 -9.4469 -6.5645 -6.5645 -6.2646 -6.2646 -6.0316 -6.0316 -5.7645 -5.7645 -5.5294 -5.5294 -5.3568 -5.3568 -1.5318 -1.5318 -1.5012 -1.5012 0.3258 0.3258 0.3815 0.3815 0.5251 0.5251 0.5616 0.5616 5.2392 5.2392 5.5677 5.5677 5.9595 5.9595 6.1320 6.1320 6.2392 6.2392 6.4197 6.4197 7.0439 7.0439 7.3726 7.3726 7.7410 7.7410 8.2576 8.2576 8.3150 8.3150 8.5484 8.5484 9.0296 9.0296 9.1466 9.1466 9.2281 9.2281 9.4498 9.4498 9.4785 9.4785 9.7012 9.7012 11.0125 11.0125 11.1958 11.1958 11.6531 11.6531 15.0041 15.0041 15.3804 15.3804 16.3210 16.3210 16.5410 16.5410 16.7580 16.7580 17.0176 17.0176 17.1951 17.1951 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.2449 ( 7130 PWs) bands (ev): -82.0936 -82.0936 -48.8932 -48.8932 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9553 -14.9553 -14.8918 -14.8918 -10.6257 -10.6257 -9.4626 -9.4626 -9.4444 -9.4444 -6.7177 -6.7177 -6.1749 -6.1749 -6.1140 -6.1140 -5.6657 -5.6657 -5.4705 -5.4705 -5.3006 -5.3006 -1.6222 -1.6222 -1.4773 -1.4773 0.1943 0.1943 0.3751 0.3751 0.4598 0.4598 0.5667 0.5667 5.1919 5.1919 5.3234 5.3234 5.8892 5.8892 6.0126 6.0126 6.3498 6.3498 6.4429 6.4429 7.2414 7.2414 7.6642 7.6642 7.8830 7.8830 8.3602 8.3602 8.4173 8.4173 8.7780 8.7780 9.0596 9.0596 9.2463 9.2463 9.3019 9.3019 9.4123 9.4123 9.4986 9.4986 9.9239 9.9239 10.7283 10.7283 11.2460 11.2460 11.6430 11.6430 14.7945 14.7945 15.1779 15.1779 16.1746 16.1746 16.3712 16.3712 16.5735 16.5735 16.6095 16.6095 16.7468 16.7468 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 0.0000 0.0000 0.0000 0.0000 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 0.3464-0.0000 ( 7163 PWs) bands (ev): -82.0937 -82.0937 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9632 -14.9632 -14.8859 -14.8859 -10.6272 -10.6272 -9.4671 -9.4671 -9.4410 -9.4410 -6.6635 -6.6635 -6.1097 -6.1097 -6.0294 -6.0294 -5.8287 -5.8287 -5.5074 -5.5074 -5.2565 -5.2565 -1.6840 -1.6840 -1.4878 -1.4878 0.1169 0.1169 0.2783 0.2783 0.4551 0.4551 0.5512 0.5512 5.0642 5.0642 5.5979 5.5979 6.0135 6.0135 6.1667 6.1667 6.3895 6.3895 6.4652 6.4652 7.0894 7.0894 7.4592 7.4592 7.9784 7.9784 8.3235 8.3235 8.5806 8.5806 8.7934 8.7934 9.1116 9.1116 9.2740 9.2740 9.3840 9.3840 9.6109 9.6109 9.7158 9.7158 9.8242 9.8242 10.9197 10.9197 11.0757 11.0757 11.4946 11.4946 14.7109 14.7109 15.3632 15.3632 15.8699 15.8699 16.2150 16.2150 16.3564 16.3564 16.4902 16.4902 16.5908 16.5908 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 0.0002 0.0002 0.0000 0.0000 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 0.3464-0.7348 ( 7120 PWs) bands (ev): -82.0936 -82.0936 -48.8932 -48.8932 -35.3363 -35.3363 -35.3363 -35.3363 -29.0727 -29.0727 -14.9344 -14.9344 -14.9096 -14.9096 -10.6237 -10.6237 -9.4675 -9.4675 -9.4385 -9.4385 -6.7598 -6.7598 -6.3353 -6.3353 -6.0930 -6.0930 -5.6813 -5.6813 -5.3684 -5.3684 -5.2790 -5.2790 -1.5137 -1.5137 -1.4663 -1.4663 0.3573 0.3573 0.4710 0.4710 0.5244 0.5244 0.5606 0.5606 5.0272 5.0272 5.2993 5.2993 5.7919 5.7919 6.0029 6.0029 6.1590 6.1590 6.4023 6.4023 7.1678 7.1678 7.6602 7.6602 7.7925 7.7925 8.4305 8.4305 8.4814 8.4814 8.8007 8.8007 8.9511 8.9511 9.0015 9.0015 9.1407 9.1407 9.2277 9.2277 9.4888 9.4888 9.7788 9.7788 10.8878 10.8878 11.2382 11.2382 11.7452 11.7452 14.6609 14.6609 15.1214 15.1214 16.5952 16.5952 16.8172 16.8172 16.9160 16.9160 16.9669 16.9669 17.3949 17.3949 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 7145 PWs) bands (ev): -82.0936 -82.0936 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0728 -29.0728 -14.9275 -14.9275 -14.9180 -14.9180 -10.6280 -10.6280 -9.4774 -9.4774 -9.4469 -9.4469 -6.5645 -6.5645 -6.2646 -6.2646 -6.0316 -6.0316 -5.7645 -5.7645 -5.5294 -5.5294 -5.3568 -5.3568 -1.5318 -1.5318 -1.5012 -1.5012 0.3258 0.3258 0.3815 0.3815 0.5251 0.5251 0.5616 0.5616 5.2392 5.2392 5.5677 5.5677 5.9595 5.9595 6.1320 6.1320 6.2392 6.2392 6.4197 6.4197 7.0439 7.0439 7.3726 7.3726 7.7410 7.7410 8.2576 8.2576 8.3150 8.3150 8.5484 8.5484 9.0296 9.0296 9.1466 9.1466 9.2281 9.2281 9.4498 9.4498 9.4785 9.4785 9.7012 9.7012 11.0125 11.0125 11.1958 11.1958 11.6531 11.6531 15.0041 15.0041 15.3804 15.3804 16.3210 16.3210 16.5410 16.5410 16.7580 16.7580 17.0176 17.0176 17.1951 17.1951 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 7120 PWs) bands (ev): -82.0936 -82.0936 -48.8932 -48.8932 -35.3363 -35.3363 -35.3363 -35.3363 -29.0727 -29.0727 -14.9344 -14.9344 -14.9096 -14.9096 -10.6237 -10.6237 -9.4675 -9.4675 -9.4385 -9.4385 -6.7598 -6.7598 -6.3353 -6.3353 -6.0930 -6.0930 -5.6813 -5.6813 -5.3684 -5.3684 -5.2790 -5.2790 -1.5137 -1.5137 -1.4663 -1.4663 0.3573 0.3573 0.4710 0.4710 0.5244 0.5244 0.5606 0.5606 5.0272 5.0272 5.2993 5.2993 5.7919 5.7919 6.0029 6.0029 6.1590 6.1590 6.4023 6.4023 7.1678 7.1678 7.6602 7.6602 7.7925 7.7925 8.4305 8.4305 8.4814 8.4814 8.8007 8.8007 8.9511 8.9511 9.0015 9.0015 9.1407 9.1407 9.2277 9.2277 9.4888 9.4888 9.7788 9.7788 10.8878 10.8878 11.2382 11.2382 11.7452 11.7452 14.6609 14.6609 15.1214 15.1214 16.5952 16.5952 16.8172 16.8172 16.9160 16.9160 16.9669 16.9669 17.3950 17.3950 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 7140 PWs) bands (ev): -82.0936 -82.0936 -48.8933 -48.8933 -35.3363 -35.3363 -35.3363 -35.3363 -29.0727 -29.0727 -14.9374 -14.9374 -14.9057 -14.9057 -10.6210 -10.6210 -9.4590 -9.4590 -9.4353 -9.4353 -6.8547 -6.8547 -6.3746 -6.3746 -6.1634 -6.1634 -5.5485 -5.5485 -5.3334 -5.3334 -5.2462 -5.2462 -1.4951 -1.4951 -1.4556 -1.4556 0.3690 0.3690 0.4969 0.4969 0.5585 0.5585 0.5727 0.5727 5.0187 5.0187 5.1756 5.1756 5.5375 5.5375 5.7697 5.7697 6.1736 6.1736 6.4016 6.4016 7.4747 7.4747 7.7639 7.7639 7.8461 7.8461 8.2974 8.2974 8.7509 8.7509 8.8292 8.8292 8.9730 8.9730 9.0438 9.0438 9.1108 9.1108 9.1456 9.1456 9.2818 9.2818 9.9253 9.9253 10.6446 10.6446 11.3709 11.3709 11.8033 11.8033 14.6456 14.6456 14.8017 14.8017 16.7856 16.7856 16.8982 16.8982 16.9509 16.9509 17.0092 17.0092 17.2628 17.2628 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 0.6876 0.6876 0.0000 0.0000 0.0000 0.0000 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 11.3816 ev ! total energy = -629.69129586 Ry Harris-Foulkes estimate = -629.69129586 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -187.69239220 Ry hartree contribution = 142.90661923 Ry xc contribution = -141.88496881 Ry ewald contribution = -443.02038940 Ry smearing contrib. (-TS) = -0.00016468 Ry convergence has been achieved in 11 iterations Writing output data file Ba2YIrO6.save init_run : 2.49s CPU 2.60s WALL ( 1 calls) electrons : 87.05s CPU 88.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.04s CPU 2.06s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 74.91s CPU 75.72s WALL ( 11 calls) sum_band : 10.64s CPU 10.75s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.06s WALL ( 12 calls) newd : 1.43s CPU 1.48s WALL ( 12 calls) mix_rho : 0.05s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.19s WALL ( 437 calls) cegterg : 72.65s CPU 73.36s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.18s CPU 1.18s WALL ( 209 calls) addusdens : 1.11s CPU 1.12s WALL ( 11 calls) Called by *egterg: h_psi : 43.72s CPU 44.11s WALL ( 1152 calls) s_psi : 3.14s CPU 3.09s WALL ( 1152 calls) g_psi : 0.10s CPU 0.09s WALL ( 924 calls) cdiaghg : 19.55s CPU 19.71s WALL ( 1133 calls) cegterg:over : 2.83s CPU 2.83s WALL ( 924 calls) cegterg:upda : 2.45s CPU 2.56s WALL ( 924 calls) cegterg:last : 0.77s CPU 0.79s WALL ( 209 calls) cdiaghg:chol : 1.11s CPU 1.18s WALL ( 1133 calls) cdiaghg:inve : 0.87s CPU 0.88s WALL ( 1133 calls) cdiaghg:para : 1.72s CPU 1.56s WALL ( 2266 calls) Called by h_psi: h_psi:vloc : 37.38s CPU 37.81s WALL ( 1152 calls) h_psi:vnl : 6.17s CPU 6.16s WALL ( 1152 calls) add_vuspsi : 3.24s CPU 3.28s WALL ( 1152 calls) General routines calbec : 3.94s CPU 3.89s WALL ( 1361 calls) fft : 0.13s CPU 0.14s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 41.59s CPU 42.15s WALL ( 277328 calls) interpolate : 0.06s CPU 0.07s WALL ( 92 calls) Parallel routines fft_scatter : 13.86s CPU 13.71s WALL ( 277776 calls) PWSCF : 1m34.86s CPU 1m37.48s WALL This run was terminated on: 14:19:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=