Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:48 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 39 10 5427 1249 180 Max 104 40 11 5434 1274 187 Sum 7471 2839 769 391045 91039 13201 bravais-lattice index = 14 lattice parameter (alat) = 15.8170 a.u. unit-cell volume = 2569.5732 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 170.00 number of Kohn-Sham states= 204 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 15.817007 celldm(2)= 1.000000 celldm(3)= 0.749821 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 0.749821 ) 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 1.333652 ) PseudoPot. # 1 for Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 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 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 Pt 10.00 195.08400 Pt( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.3749104 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3749104 ) 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 ) ( 0.3749104 ) 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 ) ( 0.3749104 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3749104 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3749104 ) 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 ) ( 0.3749104 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3749104 ) 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 ) ( 0.3749104 ) 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 ) ( 0.3749104 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3749104 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3749104 ) 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= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4445507), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4445507), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4445507), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 391045 G-vectors FFT dimensions: ( 108, 108, 80) Smooth grid: 91039 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.01 Mb ( 324, 204) NL pseudopotentials 1.34 Mb ( 162, 544) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.04 Mb ( 5434) G-vector shells 0.02 Mb ( 2579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.03 Mb ( 324, 816) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 3.39 Mb ( 544, 2, 204) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 169.95827, renormalised to 170.00000 Starting wfc are 368 randomized atomic wfcs total cpu time spent up to now is 10.0 secs per-process dynamical memory: 57.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.9 secs total energy = -1226.51937598 Ry Harris-Foulkes estimate = -1227.52210904 Ry estimated scf accuracy < 1.40156509 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 5.0 total cpu time spent up to now is 41.0 secs total energy = -1226.43257095 Ry Harris-Foulkes estimate = -1228.41417004 Ry estimated scf accuracy < 5.28888551 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.24E-04, avg # of iterations = 4.3 total cpu time spent up to now is 53.3 secs total energy = -1227.14586745 Ry Harris-Foulkes estimate = -1227.27845771 Ry estimated scf accuracy < 0.34081780 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 3.3 total cpu time spent up to now is 63.3 secs total energy = -1227.21565770 Ry Harris-Foulkes estimate = -1227.28491675 Ry estimated scf accuracy < 0.31738198 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-04, avg # of iterations = 1.8 total cpu time spent up to now is 71.3 secs total energy = -1227.24691305 Ry Harris-Foulkes estimate = -1227.24796924 Ry estimated scf accuracy < 0.00312651 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 7.5 total cpu time spent up to now is 91.7 secs total energy = -1227.24953444 Ry Harris-Foulkes estimate = -1227.24987557 Ry estimated scf accuracy < 0.00148844 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.76E-07, avg # of iterations = 2.0 total cpu time spent up to now is 99.7 secs total energy = -1227.24960980 Ry Harris-Foulkes estimate = -1227.24964691 Ry estimated scf accuracy < 0.00014189 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.35E-08, avg # of iterations = 4.2 total cpu time spent up to now is 110.7 secs total energy = -1227.24964676 Ry Harris-Foulkes estimate = -1227.24964893 Ry estimated scf accuracy < 0.00000836 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-09, avg # of iterations = 2.3 total cpu time spent up to now is 119.6 secs total energy = -1227.24964743 Ry Harris-Foulkes estimate = -1227.24964799 Ry estimated scf accuracy < 0.00000142 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-10, avg # of iterations = 4.0 total cpu time spent up to now is 130.3 secs total energy = -1227.24964780 Ry Harris-Foulkes estimate = -1227.24964788 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 3.2 total cpu time spent up to now is 139.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11347 PWs) bands (ev): -29.9451 -29.9451 -29.9198 -29.9198 -29.9195 -29.9195 -29.9174 -29.9174 -29.9085 -29.9085 -29.9082 -29.9082 -29.7466 -29.7466 -29.7433 -29.7433 -29.6409 -29.6409 -29.6408 -29.6408 -10.9855 -10.9855 -10.9804 -10.9804 -10.9570 -10.9570 -10.9568 -10.9568 -10.9515 -10.9515 -10.9368 -10.9368 -10.9231 -10.9231 -10.9046 -10.9046 -10.7012 -10.7012 -10.6246 -10.6246 -9.6678 -9.6678 -9.6484 -9.6484 -9.5992 -9.5992 -9.5851 -9.5851 -9.5669 -9.5669 -9.5577 -9.5577 -9.5561 -9.5561 -9.5366 -9.5366 -9.5241 -9.5241 -9.5111 -9.5111 -9.4977 -9.4977 -9.4547 -9.4547 -9.4083 -9.4083 -9.3993 -9.3993 -9.3090 -9.3090 -9.2370 -9.2370 -9.2141 -9.2141 -9.1976 -9.1976 -9.0048 -9.0048 -8.9988 -8.9988 6.0928 6.0928 8.0192 8.0192 8.0568 8.0568 8.2127 8.2127 8.2181 8.2181 8.2363 8.2363 8.2880 8.2880 8.3489 8.3489 8.3856 8.3856 8.4412 8.4412 8.5119 8.5119 8.5432 8.5432 8.5665 8.5665 8.6901 8.6901 8.8092 8.8092 8.8661 8.8661 8.9000 8.9000 9.0145 9.0145 9.1903 9.1903 9.2477 9.2477 9.3005 9.3005 9.3030 9.3030 9.3497 9.3497 9.4338 9.4338 9.6808 9.6808 9.6961 9.6961 9.7154 9.7154 9.7553 9.7553 9.7612 9.7612 9.9564 9.9564 9.9711 9.9711 10.0388 10.0388 10.0393 10.0393 10.0820 10.0820 10.2023 10.2023 10.6098 10.6098 10.8878 10.8878 11.1883 11.1883 11.6726 11.6726 11.8422 11.8422 11.8439 11.8439 12.1131 12.1131 12.1707 12.1707 12.3488 12.3488 12.5744 12.5744 12.6123 12.6123 12.6370 12.6370 12.7682 12.7682 13.0877 13.0877 13.4206 13.4206 13.6323 13.6323 13.6478 13.6478 13.6808 13.6808 13.7553 13.7553 13.8078 13.8078 13.8101 13.8101 13.8396 13.8396 13.9090 13.9090 14.0725 14.0725 14.1204 14.1204 14.1441 14.1441 14.4574 14.4574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.1451 0.1451 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4446 ( 11388 PWs) bands (ev): -29.9380 -29.9380 -29.9242 -29.9242 -29.9169 -29.9169 -29.9167 -29.9167 -29.9113 -29.9113 -29.9110 -29.9110 -29.7205 -29.7205 -29.7183 -29.7183 -29.6676 -29.6676 -29.6670 -29.6670 -10.9768 -10.9768 -10.9688 -10.9688 -10.9647 -10.9647 -10.9497 -10.9497 -10.9485 -10.9485 -10.9188 -10.9188 -10.8463 -10.8463 -10.8245 -10.8245 -10.7294 -10.7294 -10.6727 -10.6727 -9.6519 -9.6519 -9.6144 -9.6144 -9.6064 -9.6064 -9.5836 -9.5836 -9.5747 -9.5747 -9.5586 -9.5586 -9.5003 -9.5003 -9.4962 -9.4962 -9.4904 -9.4904 -9.4719 -9.4719 -9.4562 -9.4562 -9.4553 -9.4553 -9.4419 -9.4419 -9.4048 -9.4048 -9.2889 -9.2889 -9.2406 -9.2406 -9.2325 -9.2325 -9.2215 -9.2215 -9.1891 -9.1891 -9.1843 -9.1843 6.6288 6.6288 7.7619 7.7619 8.0844 8.0844 8.1202 8.1202 8.1937 8.1937 8.3461 8.3461 8.3788 8.3788 8.4676 8.4676 8.4905 8.4905 8.5059 8.5059 8.5098 8.5098 8.5123 8.5123 8.5874 8.5874 8.5944 8.5944 8.7483 8.7483 8.9027 8.9027 8.9839 8.9839 9.0243 9.0243 9.0849 9.0849 9.1697 9.1697 9.3103 9.3103 9.3994 9.3994 9.4190 9.4190 9.4503 9.4503 9.5196 9.5196 9.5570 9.5570 9.7046 9.7046 9.7131 9.7131 9.8255 9.8255 9.8423 9.8423 9.8986 9.8986 9.9163 9.9163 10.0718 10.0718 10.1333 10.1333 10.4201 10.4201 10.4337 10.4337 11.0965 11.0965 11.1664 11.1664 11.5235 11.5235 11.7549 11.7549 11.9674 11.9674 12.1351 12.1351 12.2863 12.2863 12.5089 12.5089 12.6853 12.6853 12.7180 12.7180 12.8673 12.8673 12.9343 12.9343 13.0456 13.0456 13.1226 13.1226 13.3139 13.3139 13.3342 13.3342 13.3669 13.3669 13.5800 13.5800 13.8156 13.8156 13.8373 13.8373 14.0310 14.0310 14.1768 14.1768 14.2448 14.2448 14.3863 14.3863 14.4514 14.4514 14.6172 14.6172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.8720 0.8720 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11374 PWs) bands (ev): -29.9418 -29.9418 -29.9224 -29.9224 -29.9198 -29.9198 -29.9171 -29.9171 -29.9093 -29.9093 -29.9086 -29.9086 -29.7458 -29.7458 -29.7438 -29.7438 -29.6409 -29.6409 -29.6408 -29.6408 -10.9914 -10.9914 -10.9824 -10.9824 -10.9658 -10.9658 -10.9588 -10.9588 -10.9450 -10.9450 -10.9344 -10.9344 -10.9324 -10.9324 -10.8799 -10.8799 -10.6873 -10.6873 -10.6434 -10.6434 -9.6672 -9.6672 -9.6527 -9.6527 -9.6232 -9.6232 -9.5908 -9.5908 -9.5779 -9.5779 -9.5555 -9.5555 -9.5512 -9.5512 -9.5314 -9.5314 -9.5217 -9.5217 -9.4856 -9.4856 -9.4657 -9.4657 -9.4370 -9.4370 -9.4175 -9.4175 -9.4059 -9.4059 -9.2970 -9.2970 -9.2717 -9.2717 -9.2145 -9.2145 -9.2048 -9.2048 -9.0040 -9.0040 -9.0020 -9.0020 6.5218 6.5218 7.6008 7.6008 8.0214 8.0214 8.0402 8.0402 8.0841 8.0841 8.2010 8.2010 8.2237 8.2237 8.3637 8.3637 8.3856 8.3856 8.4397 8.4397 8.5165 8.5165 8.5725 8.5725 8.5946 8.5946 8.6337 8.6337 8.7283 8.7283 8.8100 8.8100 8.9250 8.9250 9.0810 9.0810 9.2252 9.2252 9.2455 9.2455 9.3703 9.3703 9.4005 9.4005 9.4814 9.4814 9.5177 9.5177 9.5494 9.5494 9.6667 9.6667 9.7266 9.7266 9.7364 9.7364 9.7914 9.7914 9.8510 9.8510 9.9497 9.9497 9.9735 9.9735 10.0243 10.0243 10.0724 10.0724 10.1866 10.1866 10.4652 10.4652 10.7741 10.7741 11.4021 11.4021 11.4541 11.4541 11.9220 11.9220 12.0517 12.0517 12.2226 12.2226 12.2365 12.2365 12.3758 12.3758 12.4439 12.4439 12.6652 12.6652 12.8725 12.8725 13.0546 13.0546 13.3418 13.3418 13.3721 13.3721 13.4683 13.4683 13.5607 13.5607 13.7530 13.7530 13.7693 13.7693 13.8742 13.8742 13.9222 13.9222 13.9393 13.9393 14.1061 14.1061 14.1550 14.1550 14.2524 14.2524 14.2648 14.2648 14.4186 14.4186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9970 0.9970 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4446 ( 11403 PWs) bands (ev): -29.9355 -29.9355 -29.9232 -29.9232 -29.9188 -29.9188 -29.9171 -29.9171 -29.9119 -29.9119 -29.9118 -29.9118 -29.7200 -29.7200 -29.7187 -29.7187 -29.6675 -29.6675 -29.6671 -29.6671 -10.9773 -10.9773 -10.9759 -10.9759 -10.9639 -10.9639 -10.9547 -10.9547 -10.9424 -10.9424 -10.9013 -10.9013 -10.8437 -10.8437 -10.8320 -10.8320 -10.7201 -10.7201 -10.6877 -10.6877 -9.6476 -9.6476 -9.6295 -9.6295 -9.5998 -9.5998 -9.5669 -9.5669 -9.5610 -9.5610 -9.5466 -9.5466 -9.5301 -9.5301 -9.5085 -9.5085 -9.4993 -9.4993 -9.4807 -9.4807 -9.4711 -9.4711 -9.4449 -9.4449 -9.4229 -9.4229 -9.3914 -9.3914 -9.2799 -9.2799 -9.2615 -9.2615 -9.2359 -9.2359 -9.2237 -9.2237 -9.1845 -9.1845 -9.1805 -9.1805 7.0119 7.0119 7.8870 7.8870 7.9142 7.9142 8.1244 8.1244 8.1514 8.1514 8.2340 8.2340 8.2763 8.2763 8.3550 8.3550 8.3910 8.3910 8.4041 8.4041 8.4861 8.4861 8.5065 8.5065 8.5535 8.5535 8.6319 8.6319 8.6925 8.6925 8.8098 8.8098 8.9144 8.9144 8.9745 8.9745 9.2071 9.2071 9.2651 9.2651 9.3256 9.3256 9.3966 9.3966 9.4506 9.4506 9.4938 9.4938 9.5609 9.5609 9.5990 9.5990 9.6666 9.6666 9.7589 9.7589 9.7840 9.7840 9.8334 9.8334 9.9155 9.9155 9.9884 9.9884 10.0654 10.0654 10.2008 10.2008 10.4271 10.4271 10.4502 10.4502 10.6719 10.6719 11.0438 11.0438 11.1952 11.1952 11.6031 11.6031 11.8375 11.8375 12.3319 12.3319 12.5814 12.5814 12.6911 12.6911 12.7321 12.7321 12.8606 12.8606 12.9778 12.9778 13.0592 13.0592 13.1531 13.1531 13.1856 13.1856 13.2594 13.2594 13.4202 13.4202 13.5821 13.5821 13.6207 13.6207 13.7647 13.7647 13.8984 13.8984 14.0581 14.0581 14.1589 14.1589 14.4468 14.4468 14.4886 14.4886 14.5029 14.5029 14.7810 14.7810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9801 0.9801 0.7073 0.7073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11418 PWs) bands (ev): -29.9398 -29.9398 -29.9222 -29.9222 -29.9221 -29.9221 -29.9169 -29.9169 -29.9092 -29.9092 -29.9091 -29.9091 -29.7448 -29.7448 -29.7448 -29.7448 -29.6408 -29.6408 -29.6408 -29.6408 -10.9892 -10.9892 -10.9846 -10.9846 -10.9751 -10.9751 -10.9544 -10.9544 -10.9485 -10.9485 -10.9331 -10.9331 -10.9328 -10.9328 -10.8687 -10.8687 -10.6678 -10.6678 -10.6660 -10.6660 -9.6697 -9.6697 -9.6433 -9.6433 -9.6226 -9.6226 -9.6225 -9.6225 -9.5842 -9.5842 -9.5490 -9.5490 -9.5417 -9.5417 -9.5301 -9.5301 -9.5163 -9.5163 -9.4787 -9.4787 -9.4378 -9.4378 -9.4287 -9.4287 -9.4237 -9.4237 -9.4139 -9.4139 -9.3012 -9.3012 -9.2844 -9.2844 -9.2123 -9.2123 -9.2117 -9.2117 -9.0044 -9.0044 -9.0025 -9.0025 7.1415 7.1415 7.1458 7.1458 7.6417 7.6417 7.9839 7.9839 8.0294 8.0294 8.1713 8.1713 8.3860 8.3860 8.3866 8.3866 8.4788 8.4788 8.4923 8.4923 8.5043 8.5043 8.5205 8.5205 8.5731 8.5731 8.6087 8.6087 8.6188 8.6188 8.6608 8.6608 9.0488 9.0488 9.2343 9.2343 9.2912 9.2912 9.3228 9.3228 9.3626 9.3626 9.4533 9.4533 9.4610 9.4610 9.5228 9.5228 9.5757 9.5757 9.5991 9.5991 9.6568 9.6568 9.7208 9.7208 9.7519 9.7519 9.8269 9.8269 9.8585 9.8585 9.9463 9.9463 9.9745 9.9745 10.0311 10.0311 10.1572 10.1572 10.2004 10.2004 11.4004 11.4004 11.6241 11.6241 11.6952 11.6952 11.7616 11.7616 11.7969 11.7969 12.0790 12.0790 12.2827 12.2827 12.4187 12.4187 12.4796 12.4796 12.7084 12.7084 12.7978 12.7978 13.1278 13.1278 13.1862 13.1862 13.4379 13.4379 13.5800 13.5800 13.6549 13.6549 13.7144 13.7144 13.7225 13.7225 13.8478 13.8478 13.9233 13.9234 13.9314 13.9314 14.0338 14.0338 14.2249 14.2249 14.4109 14.4109 14.4738 14.4738 14.6244 14.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9322 0.9322 0.0190 0.0190 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4446 ( 11400 PWs) bands (ev): -29.9341 -29.9341 -29.9226 -29.9226 -29.9187 -29.9187 -29.9186 -29.9186 -29.9122 -29.9122 -29.9121 -29.9121 -29.7193 -29.7193 -29.7193 -29.7193 -29.6673 -29.6673 -29.6673 -29.6673 -10.9791 -10.9791 -10.9762 -10.9762 -10.9634 -10.9634 -10.9573 -10.9573 -10.9403 -10.9403 -10.8927 -10.8927 -10.8395 -10.8395 -10.8388 -10.8388 -10.7061 -10.7061 -10.7049 -10.7049 -9.6478 -9.6478 -9.6312 -9.6312 -9.5839 -9.5839 -9.5775 -9.5775 -9.5652 -9.5652 -9.5321 -9.5321 -9.5277 -9.5277 -9.5188 -9.5188 -9.5040 -9.5040 -9.4848 -9.4848 -9.4647 -9.4647 -9.4583 -9.4583 -9.4201 -9.4201 -9.3795 -9.3795 -9.2848 -9.2848 -9.2603 -9.2603 -9.2394 -9.2394 -9.2255 -9.2255 -9.1816 -9.1816 -9.1801 -9.1801 7.5426 7.5426 7.5549 7.5549 7.9126 7.9126 8.0568 8.0568 8.1286 8.1286 8.1815 8.1815 8.2656 8.2656 8.2824 8.2824 8.3756 8.3756 8.3797 8.3797 8.4245 8.4245 8.5006 8.5006 8.5780 8.5780 8.6014 8.6014 8.6461 8.6461 8.7620 8.7620 8.9019 8.9019 8.9280 8.9280 9.2932 9.2932 9.3418 9.3418 9.3426 9.3426 9.4090 9.4090 9.4457 9.4457 9.4940 9.4940 9.5749 9.5749 9.6245 9.6245 9.7025 9.7025 9.7053 9.7053 9.7812 9.7812 9.8035 9.8035 9.8847 9.8847 9.9652 9.9652 10.0214 10.0214 10.3308 10.3308 10.4019 10.4019 10.4357 10.4357 10.5932 10.5932 11.1906 11.1906 11.2729 11.2729 11.5012 11.5012 11.7494 11.7494 11.8734 11.8734 12.5751 12.5751 12.8621 12.8621 12.8907 12.8907 12.8922 12.8922 13.0937 13.0937 13.1422 13.1422 13.1488 13.1488 13.2615 13.2615 13.4415 13.4415 13.4606 13.4606 13.5075 13.5075 13.6720 13.6720 13.8215 13.8215 13.8336 13.8336 14.0681 14.0681 14.3511 14.3511 14.4369 14.4369 14.4973 14.4973 14.5223 14.5223 14.6842 14.6842 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.7441 ev ! total energy = -1227.24964784 Ry Harris-Foulkes estimate = -1227.24964785 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -124.73700094 Ry hartree contribution = 163.53565341 Ry xc contribution = -321.49122233 Ry ewald contribution = -944.55629326 Ry smearing contrib. (-TS) = -0.00078472 Ry convergence has been achieved in 11 iterations Writing output data file Y5Pt3.save init_run : 5.72s CPU 6.07s WALL ( 1 calls) electrons : 126.33s CPU 129.54s WALL ( 1 calls) Called by init_run: wfcinit : 4.67s CPU 4.85s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 108.36s CPU 109.12s WALL ( 12 calls) sum_band : 14.47s CPU 15.79s WALL ( 12 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 12 calls) v_h : 0.03s CPU 0.03s WALL ( 12 calls) v_xc : 0.24s CPU 0.24s WALL ( 12 calls) newd : 3.08s CPU 4.24s WALL ( 12 calls) mix_rho : 0.17s CPU 0.17s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 150 calls) cegterg : 105.84s CPU 106.54s WALL ( 72 calls) Called by sum_band: sum_band:bec : 1.54s CPU 1.52s WALL ( 72 calls) addusdens : 1.46s CPU 2.67s WALL ( 12 calls) Called by *egterg: h_psi : 59.52s CPU 60.14s WALL ( 328 calls) s_psi : 8.85s CPU 8.83s WALL ( 328 calls) g_psi : 0.06s CPU 0.05s WALL ( 250 calls) cdiaghg : 32.02s CPU 32.19s WALL ( 316 calls) cegterg:over : 4.19s CPU 4.19s WALL ( 250 calls) cegterg:upda : 2.25s CPU 2.26s WALL ( 250 calls) cegterg:last : 0.97s CPU 0.95s WALL ( 72 calls) cdiaghg:chol : 1.40s CPU 1.38s WALL ( 316 calls) cdiaghg:inve : 1.15s CPU 1.16s WALL ( 316 calls) cdiaghg:para : 2.38s CPU 2.40s WALL ( 632 calls) Called by h_psi: h_psi:vloc : 47.88s CPU 48.45s WALL ( 328 calls) h_psi:vnl : 11.54s CPU 11.62s WALL ( 328 calls) add_vuspsi : 5.61s CPU 5.70s WALL ( 328 calls) General routines calbec : 8.00s CPU 8.00s WALL ( 400 calls) fft : 0.72s CPU 0.77s WALL ( 366 calls) ffts : 0.07s CPU 0.07s WALL ( 96 calls) fftw : 53.40s CPU 53.83s WALL ( 191948 calls) interpolate : 0.29s CPU 0.30s WALL ( 96 calls) Parallel routines fft_scatter : 39.06s CPU 39.28s WALL ( 192410 calls) PWSCF : 2m18.26s CPU 2m25.35s WALL This run was terminated on: 9:24:13 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=