Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:43:11 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 72 52 14 3084 1913 278 Max 73 53 15 3089 1933 283 Sum 5197 3793 1039 222149 138283 20147 bravais-lattice index = 14 lattice parameter (alat) = 17.1037 a.u. unit-cell volume = 3173.8869 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 258.0000 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)= 17.103721 celldm(2)= 1.000000 celldm(3)= 0.732469 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 0.732469 ) 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 1.365246 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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. # 3 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 Pb 14.00 207.20000 Pb( 1.00) Cu 11.00 63.54600 Cu( 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 ) ( -0.3662343 ) 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 ) ( 0.3662343 ) 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 ) ( -0.3662343 ) 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 ) ( -0.3662343 ) 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 ) ( 0.3662343 ) 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 ) ( 0.3662343 ) 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 ) ( 0.3662343 ) 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 ) ( -0.3662343 ) 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 ) ( 0.3662343 ) 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 ) ( 0.3662343 ) 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 ) ( -0.3662343 ) 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 ) ( -0.3662343 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3413116), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6826231), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3413116), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.6826231), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3413116), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.6826231), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 222149 G-vectors FFT dimensions: ( 90, 90, 72) Smooth grid: 138283 G-vectors FFT dimensions: ( 75, 75, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.96 Mb ( 494, 260) NL pseudopotentials 2.31 Mb ( 247, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3086) G-vector shells 0.01 Mb ( 1530) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.84 Mb ( 494, 1040) Each subspace H/S matrix 0.46 Mb ( 173, 173) Each matrix 4.86 Mb ( 612, 2, 260) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 215.95267, renormalised to 216.00000 Starting wfc are 404 randomized atomic wfcs total cpu time spent up to now is 12.6 secs per-process dynamical memory: 95.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 = 2.11E-04, avg # of iterations = 2.9 total cpu time spent up to now is 40.5 secs total energy = -1891.09236743 Ry Harris-Foulkes estimate = -1891.45556226 Ry estimated scf accuracy < 0.52171636 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 6.9 total cpu time spent up to now is 71.3 secs total energy = -1890.68545099 Ry Harris-Foulkes estimate = -1891.92554157 Ry estimated scf accuracy < 4.81144119 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 5.7 total cpu time spent up to now is 96.3 secs total energy = -1891.23763335 Ry Harris-Foulkes estimate = -1891.45414852 Ry estimated scf accuracy < 0.88563756 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-04, avg # of iterations = 2.9 total cpu time spent up to now is 111.2 secs total energy = -1891.31867656 Ry Harris-Foulkes estimate = -1891.35011858 Ry estimated scf accuracy < 0.08438230 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-05, avg # of iterations = 7.7 total cpu time spent up to now is 135.4 secs total energy = -1891.33743351 Ry Harris-Foulkes estimate = -1891.34509035 Ry estimated scf accuracy < 0.02606462 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 2.9 total cpu time spent up to now is 150.2 secs total energy = -1891.34075267 Ry Harris-Foulkes estimate = -1891.34100282 Ry estimated scf accuracy < 0.00103146 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-07, avg # of iterations = 9.2 total cpu time spent up to now is 176.7 secs total energy = -1891.34099288 Ry Harris-Foulkes estimate = -1891.34100572 Ry estimated scf accuracy < 0.00004007 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 3.2 total cpu time spent up to now is 193.1 secs total energy = -1891.34100069 Ry Harris-Foulkes estimate = -1891.34100247 Ry estimated scf accuracy < 0.00000513 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 2.9 total cpu time spent up to now is 208.5 secs total energy = -1891.34100162 Ry Harris-Foulkes estimate = -1891.34100170 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 4.3 total cpu time spent up to now is 230.3 secs total energy = -1891.34100171 Ry Harris-Foulkes estimate = -1891.34100173 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 2.8 total cpu time spent up to now is 244.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17265 PWs) bands (ev): -30.9517 -30.9517 -30.9502 -30.9502 -30.8941 -30.8941 -30.8941 -30.8941 -30.8356 -30.8356 -30.8276 -30.8276 -30.8276 -30.8276 -30.8257 -30.8257 -30.8226 -30.8226 -30.8225 -30.8225 -12.0367 -12.0367 -12.0344 -12.0344 -11.9092 -11.9092 -11.8965 -11.8965 -11.8678 -11.8678 -11.8646 -11.8646 -11.8560 -11.8560 -11.8494 -11.8494 -11.8454 -11.8454 -11.7777 -11.7777 -10.7098 -10.7098 -10.7057 -10.7057 -10.5761 -10.5761 -10.5728 -10.5728 -10.4952 -10.4952 -10.4846 -10.4846 -10.4786 -10.4786 -10.4523 -10.4523 -10.4460 -10.4460 -10.4394 -10.4394 -10.4315 -10.4315 -10.4239 -10.4239 -10.4205 -10.4205 -10.3923 -10.3923 -10.3740 -10.3740 -10.3722 -10.3722 -10.3535 -10.3535 -10.3289 -10.3289 -10.2903 -10.2903 -10.2855 -10.2855 -5.7688 -5.7688 -5.7609 -5.7609 -5.7597 -5.7597 -5.7560 -5.7560 -5.7534 -5.7534 -5.7458 -5.7458 -5.7458 -5.7458 -5.7436 -5.7436 -5.7430 -5.7430 -5.7381 -5.7381 -5.7367 -5.7367 -5.7358 -5.7358 -3.2396 -3.2396 -3.2316 -3.2316 -3.2303 -3.2303 -3.2300 -3.2300 -3.2260 -3.2260 -3.2217 -3.2217 -3.2167 -3.2167 -3.2141 -3.2141 -3.2101 -3.2101 -3.2081 -3.2081 -3.2021 -3.2021 -3.1996 -3.1996 -3.1971 -3.1971 -3.1942 -3.1942 -3.1931 -3.1931 -3.1791 -3.1791 -3.1763 -3.1763 -3.1697 -3.1697 2.4109 2.4109 3.3951 3.3951 3.3992 3.3992 3.9414 3.9414 3.9470 3.9470 4.0040 4.0040 7.4474 7.4474 7.9218 7.9218 8.2399 8.2399 8.2445 8.2445 8.2634 8.2634 8.3724 8.3724 8.4470 8.4470 8.5220 8.5220 8.5917 8.5917 8.6105 8.6105 8.6566 8.6566 8.7117 8.7117 8.7226 8.7226 8.7398 8.7398 8.9566 8.9566 9.1650 9.1650 9.5863 9.5863 9.7172 9.7172 9.7605 9.7605 10.0578 10.0578 10.3842 10.3842 10.4180 10.4180 10.5833 10.5833 10.6078 10.6078 10.7137 10.7137 10.8265 10.8265 10.8425 10.8425 11.0343 11.0343 11.1244 11.1244 11.1694 11.1694 11.5769 11.5769 11.7059 11.7059 11.8089 11.8089 11.8501 11.8501 12.1964 12.1964 12.3265 12.3265 12.3284 12.3284 12.4125 12.4125 12.4149 12.4149 12.6400 12.6400 12.8773 12.8773 13.0051 13.0051 13.2394 13.2394 13.2659 13.2659 13.7605 13.7605 14.3339 14.3339 14.3573 14.3573 14.8464 14.8464 14.8787 14.8787 14.9633 14.9634 14.9812 14.9812 15.0421 15.0421 15.1052 15.1052 15.1166 15.1166 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3413 ( 17289 PWs) bands (ev): -30.9434 -30.9434 -30.9421 -30.9421 -30.9027 -30.9027 -30.9024 -30.9024 -30.8341 -30.8341 -30.8271 -30.8271 -30.8269 -30.8269 -30.8268 -30.8268 -30.8233 -30.8233 -30.8233 -30.8233 -12.0088 -12.0088 -12.0063 -12.0063 -11.9198 -11.9198 -11.9094 -11.9094 -11.8656 -11.8656 -11.8619 -11.8619 -11.8526 -11.8526 -11.8485 -11.8485 -11.8461 -11.8461 -11.7901 -11.7901 -10.6650 -10.6650 -10.6635 -10.6635 -10.5693 -10.5693 -10.5582 -10.5582 -10.5098 -10.5098 -10.4879 -10.4879 -10.4817 -10.4817 -10.4588 -10.4588 -10.4540 -10.4540 -10.4460 -10.4460 -10.4271 -10.4271 -10.4190 -10.4190 -10.4131 -10.4131 -10.3948 -10.3948 -10.3890 -10.3890 -10.3733 -10.3733 -10.3556 -10.3556 -10.3434 -10.3434 -10.3402 -10.3402 -10.3324 -10.3324 -5.7656 -5.7656 -5.7605 -5.7605 -5.7583 -5.7583 -5.7563 -5.7563 -5.7557 -5.7557 -5.7484 -5.7484 -5.7437 -5.7437 -5.7436 -5.7436 -5.7423 -5.7423 -5.7394 -5.7394 -5.7381 -5.7381 -5.7358 -5.7358 -3.2401 -3.2401 -3.2325 -3.2325 -3.2299 -3.2299 -3.2291 -3.2291 -3.2247 -3.2247 -3.2209 -3.2209 -3.2182 -3.2182 -3.2169 -3.2169 -3.2157 -3.2157 -3.2077 -3.2077 -3.2023 -3.2023 -3.2016 -3.2016 -3.1976 -3.1976 -3.1881 -3.1881 -3.1846 -3.1846 -3.1797 -3.1797 -3.1779 -3.1779 -3.1718 -3.1718 2.6053 2.6053 3.4904 3.4904 3.4932 3.4932 3.7147 3.7147 3.8882 3.8882 3.8926 3.8926 7.6205 7.6205 8.1981 8.1981 8.2807 8.2807 8.2841 8.2841 8.3195 8.3195 8.3200 8.3200 8.4195 8.4195 8.4398 8.4398 8.5140 8.5140 8.5318 8.5318 8.6386 8.6386 8.6751 8.6751 8.7181 8.7181 8.7267 8.7267 8.9802 8.9802 9.0557 9.0557 9.0622 9.0622 9.4738 9.4738 9.7788 9.7788 10.1381 10.1381 10.3019 10.3019 10.3372 10.3372 10.4313 10.4313 10.5116 10.5116 10.8236 10.8236 10.9368 10.9368 11.0573 11.0573 11.2018 11.2018 11.2540 11.2540 11.6494 11.6494 11.6889 11.6889 11.8398 11.8398 11.8778 11.8778 12.1024 12.1024 12.1469 12.1469 12.3187 12.3187 12.4054 12.4054 12.4598 12.4598 12.5026 12.5026 12.5104 12.5104 12.9823 12.9823 13.0000 13.0000 13.5175 13.5175 13.5497 13.5497 13.9512 13.9512 14.3010 14.3010 14.3473 14.3473 14.6764 14.6764 14.6927 14.6927 14.7439 14.7440 14.7470 14.7471 14.7536 14.7536 14.7817 14.7817 14.8709 14.8709 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.9422 0.9422 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6826 ( 17320 PWs) bands (ev): -30.9232 -30.9232 -30.9232 -30.9232 -30.9223 -30.9223 -30.9223 -30.9223 -30.8305 -30.8305 -30.8305 -30.8305 -30.8251 -30.8251 -30.8251 -30.8251 -30.8251 -30.8251 -30.8251 -30.8251 -11.9564 -11.9564 -11.9564 -11.9564 -11.9490 -11.9490 -11.9490 -11.9490 -11.8596 -11.8596 -11.8596 -11.8596 -11.8555 -11.8555 -11.8555 -11.8555 -11.8195 -11.8195 -11.8195 -11.8195 -10.5524 -10.5524 -10.5524 -10.5524 -10.5488 -10.5488 -10.5488 -10.5488 -10.5435 -10.5435 -10.5435 -10.5435 -10.5153 -10.5153 -10.5153 -10.5153 -10.4530 -10.4530 -10.4530 -10.4530 -10.4335 -10.4335 -10.4335 -10.4335 -10.4017 -10.4017 -10.4017 -10.4017 -10.3941 -10.3941 -10.3941 -10.3941 -10.3786 -10.3786 -10.3786 -10.3786 -10.3447 -10.3447 -10.3447 -10.3447 -5.7598 -5.7598 -5.7598 -5.7598 -5.7588 -5.7588 -5.7588 -5.7588 -5.7528 -5.7528 -5.7528 -5.7528 -5.7446 -5.7446 -5.7446 -5.7446 -5.7402 -5.7402 -5.7402 -5.7402 -5.7377 -5.7377 -5.7377 -5.7377 -3.2349 -3.2349 -3.2349 -3.2349 -3.2271 -3.2271 -3.2271 -3.2271 -3.2270 -3.2270 -3.2270 -3.2270 -3.2212 -3.2212 -3.2212 -3.2212 -3.2133 -3.2133 -3.2133 -3.2133 -3.2005 -3.2005 -3.2005 -3.2005 -3.1878 -3.1878 -3.1878 -3.1878 -3.1798 -3.1798 -3.1798 -3.1798 -3.1778 -3.1778 -3.1778 -3.1778 3.1163 3.1163 3.1163 3.1163 3.7098 3.7098 3.7098 3.7098 3.7106 3.7106 3.7106 3.7106 8.0949 8.0949 8.0949 8.0949 8.3014 8.3014 8.3014 8.3014 8.3353 8.3353 8.3353 8.3353 8.4284 8.4284 8.4284 8.4284 8.5246 8.5246 8.5246 8.5246 8.6251 8.6251 8.6251 8.6251 8.7854 8.7854 8.7854 8.7854 8.8072 8.8072 8.8072 8.8072 9.0543 9.0543 9.0543 9.0543 9.7421 9.7421 9.7421 9.7421 10.2771 10.2771 10.2771 10.2771 10.4307 10.4307 10.4307 10.4307 11.2420 11.2420 11.2420 11.2420 11.2570 11.2570 11.2570 11.2570 11.3802 11.3802 11.3802 11.3802 11.8773 11.8773 11.8773 11.8773 11.8884 11.8884 11.8884 11.8884 12.6157 12.6157 12.6157 12.6157 12.8224 12.8224 12.8224 12.8224 12.8418 12.8418 12.8418 12.8418 12.8472 12.8472 12.8472 12.8472 13.6127 13.6127 13.6127 13.6127 14.1342 14.1342 14.1342 14.1342 14.1398 14.1398 14.1398 14.1398 14.5910 14.5910 14.5910 14.5910 14.6440 14.6440 14.6440 14.6440 14.7705 14.7706 14.7706 14.7708 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9443 0.9443 0.9443 0.9443 0.8823 0.8823 0.8823 0.8823 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17280 PWs) bands (ev): -30.9513 -30.9513 -30.9505 -30.9505 -30.8941 -30.8941 -30.8941 -30.8941 -30.8363 -30.8363 -30.8276 -30.8276 -30.8271 -30.8271 -30.8257 -30.8257 -30.8226 -30.8226 -30.8224 -30.8224 -12.0363 -12.0363 -12.0351 -12.0351 -11.9119 -11.9119 -11.9035 -11.9035 -11.8658 -11.8658 -11.8595 -11.8595 -11.8583 -11.8583 -11.8454 -11.8454 -11.8305 -11.8305 -11.7911 -11.7911 -10.7089 -10.7089 -10.7064 -10.7064 -10.5821 -10.5821 -10.5741 -10.5741 -10.5004 -10.5004 -10.4881 -10.4881 -10.4624 -10.4624 -10.4463 -10.4463 -10.4426 -10.4426 -10.4316 -10.4316 -10.4296 -10.4296 -10.4262 -10.4262 -10.4104 -10.4104 -10.4056 -10.4056 -10.3748 -10.3748 -10.3622 -10.3622 -10.3533 -10.3533 -10.3506 -10.3506 -10.2911 -10.2911 -10.2871 -10.2871 -5.7648 -5.7648 -5.7597 -5.7597 -5.7589 -5.7589 -5.7571 -5.7571 -5.7536 -5.7536 -5.7530 -5.7530 -5.7506 -5.7506 -5.7426 -5.7426 -5.7405 -5.7405 -5.7379 -5.7379 -5.7354 -5.7354 -5.7334 -5.7334 -3.2348 -3.2348 -3.2340 -3.2340 -3.2307 -3.2307 -3.2274 -3.2274 -3.2247 -3.2247 -3.2208 -3.2208 -3.2165 -3.2165 -3.2113 -3.2113 -3.2101 -3.2101 -3.2088 -3.2088 -3.2047 -3.2047 -3.2021 -3.2021 -3.2011 -3.2011 -3.1965 -3.1965 -3.1933 -3.1933 -3.1768 -3.1768 -3.1741 -3.1741 -3.1715 -3.1715 2.6391 2.6391 3.1648 3.1648 3.3169 3.3169 3.8450 3.8450 3.9526 3.9526 4.0933 4.0933 7.2291 7.2291 8.0207 8.0207 8.2981 8.2981 8.3212 8.3212 8.3834 8.3834 8.4356 8.4356 8.4539 8.4539 8.5474 8.5474 8.6079 8.6079 8.6316 8.6316 8.6455 8.6455 8.7075 8.7075 8.7600 8.7600 8.9628 8.9628 9.2051 9.2051 9.2997 9.2997 9.4915 9.4915 9.5989 9.5989 9.7251 9.7251 9.9194 9.9194 10.0186 10.0186 10.0642 10.0642 10.3679 10.3679 10.5999 10.5999 10.7439 10.7439 10.7661 10.7661 10.9102 10.9102 11.0908 11.0908 11.2283 11.2283 11.5336 11.5336 11.6648 11.6648 11.7058 11.7058 11.8557 11.8557 11.9101 11.9101 12.0182 12.0182 12.1256 12.1256 12.1921 12.1921 12.4362 12.4362 12.5851 12.5851 12.6729 12.6729 12.9635 12.9635 13.2751 13.2751 13.4385 13.4385 13.7848 13.7848 13.8544 13.8544 13.9658 13.9658 14.1760 14.1760 14.3937 14.3937 14.5668 14.5668 14.6109 14.6109 14.7324 14.7324 14.7991 14.7991 14.8610 14.8610 14.9048 14.9048 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9881 0.9881 0.6025 0.6025 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3413 ( 17263 PWs) bands (ev): -30.9431 -30.9431 -30.9423 -30.9423 -30.9026 -30.9026 -30.9024 -30.9024 -30.8347 -30.8347 -30.8272 -30.8272 -30.8268 -30.8268 -30.8264 -30.8264 -30.8232 -30.8232 -30.8231 -30.8231 -12.0083 -12.0083 -12.0068 -12.0068 -11.9211 -11.9211 -11.9134 -11.9134 -11.8624 -11.8624 -11.8597 -11.8597 -11.8495 -11.8495 -11.8487 -11.8487 -11.8372 -11.8372 -11.8017 -11.8017 -10.6644 -10.6644 -10.6633 -10.6633 -10.5716 -10.5716 -10.5589 -10.5589 -10.5114 -10.5114 -10.4917 -10.4917 -10.4655 -10.4655 -10.4601 -10.4601 -10.4508 -10.4508 -10.4407 -10.4407 -10.4332 -10.4332 -10.4264 -10.4264 -10.4098 -10.4098 -10.3975 -10.3975 -10.3780 -10.3780 -10.3702 -10.3702 -10.3649 -10.3649 -10.3534 -10.3534 -10.3443 -10.3443 -10.3265 -10.3265 -5.7626 -5.7626 -5.7604 -5.7604 -5.7586 -5.7586 -5.7558 -5.7558 -5.7534 -5.7534 -5.7526 -5.7526 -5.7503 -5.7503 -5.7444 -5.7444 -5.7409 -5.7409 -5.7386 -5.7386 -5.7360 -5.7360 -5.7342 -5.7342 -3.2372 -3.2372 -3.2342 -3.2342 -3.2317 -3.2317 -3.2263 -3.2263 -3.2247 -3.2247 -3.2223 -3.2223 -3.2187 -3.2187 -3.2157 -3.2157 -3.2139 -3.2139 -3.2083 -3.2083 -3.2045 -3.2045 -3.2017 -3.2017 -3.1953 -3.1953 -3.1912 -3.1912 -3.1858 -3.1858 -3.1780 -3.1780 -3.1758 -3.1758 -3.1735 -3.1735 2.8181 2.8181 3.2904 3.2904 3.4041 3.4041 3.8035 3.8035 3.8095 3.8095 3.9008 3.9008 7.2930 7.2930 8.1284 8.1284 8.1973 8.1973 8.2876 8.2876 8.3351 8.3351 8.3919 8.3919 8.4356 8.4356 8.4760 8.4760 8.5387 8.5387 8.6098 8.6098 8.6233 8.6233 8.6938 8.6938 8.7211 8.7211 8.8364 8.8364 9.0168 9.0168 9.2615 9.2615 9.4729 9.4729 9.6462 9.6462 9.9567 9.9567 10.0033 10.0033 10.1358 10.1358 10.2935 10.2935 10.5065 10.5065 10.5525 10.5525 10.6103 10.6103 10.7825 10.7825 10.9826 10.9826 11.1110 11.1110 11.2345 11.2345 11.3086 11.3086 11.7988 11.7988 11.8363 11.8363 11.9473 11.9473 12.1995 12.1995 12.2457 12.2457 12.3362 12.3362 12.4373 12.4373 12.5420 12.5420 12.6892 12.6892 12.8212 12.8212 12.8887 12.8887 13.2978 13.2978 13.4354 13.4354 13.6606 13.6606 13.7980 13.7980 13.9451 13.9451 14.1359 14.1359 14.1745 14.1745 14.2800 14.2800 14.4877 14.4877 14.5366 14.5366 14.6787 14.6787 14.8280 14.8280 14.9020 14.9020 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9971 0.9971 0.0896 0.0896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.6826 ( 17238 PWs) bands (ev): -30.9229 -30.9229 -30.9229 -30.9229 -30.9225 -30.9225 -30.9225 -30.9225 -30.8309 -30.8309 -30.8309 -30.8309 -30.8250 -30.8250 -30.8250 -30.8250 -30.8248 -30.8248 -30.8248 -30.8248 -11.9555 -11.9555 -11.9552 -11.9552 -11.9507 -11.9507 -11.9504 -11.9504 -11.8568 -11.8568 -11.8547 -11.8547 -11.8527 -11.8527 -11.8504 -11.8504 -11.8267 -11.8267 -11.8264 -11.8264 -10.5535 -10.5535 -10.5509 -10.5509 -10.5447 -10.5447 -10.5431 -10.5431 -10.5401 -10.5401 -10.5394 -10.5394 -10.5200 -10.5200 -10.5183 -10.5183 -10.4541 -10.4541 -10.4489 -10.4489 -10.4401 -10.4401 -10.4391 -10.4391 -10.4226 -10.4226 -10.4205 -10.4205 -10.3827 -10.3827 -10.3797 -10.3797 -10.3706 -10.3706 -10.3686 -10.3686 -10.3477 -10.3477 -10.3472 -10.3472 -5.7610 -5.7610 -5.7607 -5.7607 -5.7567 -5.7567 -5.7557 -5.7557 -5.7529 -5.7529 -5.7512 -5.7512 -5.7484 -5.7484 -5.7483 -5.7483 -5.7420 -5.7420 -5.7387 -5.7387 -5.7371 -5.7371 -5.7349 -5.7349 -3.2358 -3.2358 -3.2346 -3.2346 -3.2309 -3.2309 -3.2305 -3.2305 -3.2254 -3.2254 -3.2245 -3.2245 -3.2202 -3.2202 -3.2196 -3.2196 -3.2132 -3.2132 -3.2116 -3.2116 -3.2024 -3.2024 -3.2008 -3.2008 -3.1854 -3.1854 -3.1848 -3.1848 -3.1823 -3.1823 -3.1812 -3.1812 -3.1778 -3.1778 -3.1772 -3.1772 3.2750 3.2750 3.2751 3.2751 3.5823 3.5823 3.5830 3.5830 3.6597 3.6597 3.6602 3.6602 7.6442 7.6442 7.6486 7.6486 8.2443 8.2443 8.2501 8.2501 8.3585 8.3585 8.3745 8.3745 8.4230 8.4230 8.4325 8.4325 8.5561 8.5561 8.5794 8.5794 8.6294 8.6294 8.6306 8.6306 8.7049 8.7049 8.7151 8.7151 9.1174 9.1174 9.1465 9.1465 9.6087 9.6087 9.6595 9.6595 9.8120 9.8120 9.8425 9.8425 10.2697 10.2697 10.3654 10.3654 10.4457 10.4457 10.5165 10.5165 10.7339 10.7339 10.8589 10.8589 11.1413 11.1413 11.1498 11.1498 11.3393 11.3393 11.3497 11.3497 12.0713 12.0713 12.0822 12.0822 12.1048 12.1048 12.1382 12.1382 12.4950 12.4950 12.5098 12.5098 12.7568 12.7568 12.7697 12.7697 12.8406 12.8406 12.8534 12.8534 13.1367 13.1367 13.1445 13.1445 13.5699 13.5699 13.6150 13.6150 13.7033 13.7033 13.7112 13.7112 13.9383 13.9383 14.0006 14.0006 14.1670 14.1670 14.1875 14.1875 14.4032 14.4032 14.4052 14.4052 14.7067 14.7068 14.7079 14.7080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 17280 PWs) bands (ev): -30.9509 -30.9509 -30.9509 -30.9509 -30.8941 -30.8941 -30.8941 -30.8941 -30.8366 -30.8366 -30.8273 -30.8273 -30.8273 -30.8273 -30.8257 -30.8257 -30.8224 -30.8224 -30.8224 -30.8224 -12.0358 -12.0358 -12.0358 -12.0358 -11.9108 -11.9108 -11.9087 -11.9087 -11.8645 -11.8645 -11.8623 -11.8623 -11.8597 -11.8597 -11.8289 -11.8289 -11.8280 -11.8280 -11.8031 -11.8031 -10.7078 -10.7078 -10.7074 -10.7074 -10.5814 -10.5814 -10.5788 -10.5788 -10.4972 -10.4972 -10.4941 -10.4941 -10.4526 -10.4526 -10.4488 -10.4488 -10.4411 -10.4411 -10.4322 -10.4322 -10.4238 -10.4238 -10.4202 -10.4202 -10.4085 -10.4085 -10.4033 -10.4033 -10.3749 -10.3749 -10.3716 -10.3716 -10.3633 -10.3633 -10.3476 -10.3476 -10.2933 -10.2933 -10.2863 -10.2863 -5.7657 -5.7657 -5.7609 -5.7609 -5.7593 -5.7593 -5.7570 -5.7570 -5.7529 -5.7529 -5.7514 -5.7514 -5.7465 -5.7465 -5.7445 -5.7445 -5.7416 -5.7416 -5.7386 -5.7386 -5.7354 -5.7354 -5.7336 -5.7336 -3.2384 -3.2384 -3.2343 -3.2343 -3.2267 -3.2267 -3.2245 -3.2245 -3.2225 -3.2225 -3.2200 -3.2200 -3.2167 -3.2167 -3.2113 -3.2113 -3.2097 -3.2097 -3.2096 -3.2096 -3.2069 -3.2069 -3.2028 -3.2028 -3.2028 -3.2028 -3.1964 -3.1964 -3.1938 -3.1938 -3.1788 -3.1788 -3.1725 -3.1725 -3.1716 -3.1716 2.9437 2.9437 2.9474 2.9474 3.1999 3.1999 3.7248 3.7248 4.0736 4.0736 4.0764 4.0764 7.1761 7.1761 8.2596 8.2596 8.2845 8.2845 8.2917 8.2917 8.4141 8.4141 8.4903 8.4903 8.5335 8.5335 8.5855 8.5855 8.6121 8.6121 8.6699 8.6699 8.6730 8.6730 8.6839 8.6839 8.7839 8.7839 8.8493 8.8493 8.9076 8.9076 9.4118 9.4118 9.4259 9.4259 9.5394 9.5394 9.7199 9.7199 9.7597 9.7597 10.0911 10.0911 10.2935 10.2935 10.4469 10.4469 10.4875 10.4875 10.6724 10.6724 10.8882 10.8882 10.9007 10.9007 11.2168 11.2168 11.2875 11.2875 11.3710 11.3710 11.5197 11.5197 11.6154 11.6154 11.7429 11.7429 12.1120 12.1120 12.1336 12.1336 12.1776 12.1776 12.1959 12.1959 12.2021 12.2021 12.3693 12.3693 13.2913 13.2913 13.3289 13.3289 13.3792 13.3792 13.4094 13.4094 13.6689 13.6689 13.7037 13.7037 13.7245 13.7245 14.1662 14.1662 14.3986 14.3986 14.5100 14.5100 14.6068 14.6068 14.6323 14.6323 14.6650 14.6650 14.9376 14.9376 14.9601 14.9601 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3413 ( 17253 PWs) bands (ev): -30.9427 -30.9427 -30.9427 -30.9427 -30.9025 -30.9025 -30.9025 -30.9025 -30.8350 -30.8350 -30.8273 -30.8273 -30.8265 -30.8265 -30.8265 -30.8265 -30.8231 -30.8231 -30.8231 -30.8231 -12.0076 -12.0076 -12.0075 -12.0075 -11.9194 -11.9194 -11.9178 -11.9178 -11.8617 -11.8617 -11.8599 -11.8599 -11.8515 -11.8515 -11.8365 -11.8365 -11.8353 -11.8353 -11.8114 -11.8114 -10.6637 -10.6637 -10.6635 -10.6635 -10.5716 -10.5716 -10.5614 -10.5614 -10.5096 -10.5096 -10.4940 -10.4940 -10.4635 -10.4635 -10.4522 -10.4522 -10.4492 -10.4492 -10.4465 -10.4465 -10.4300 -10.4300 -10.4255 -10.4255 -10.4068 -10.4068 -10.3975 -10.3975 -10.3893 -10.3893 -10.3727 -10.3727 -10.3589 -10.3589 -10.3568 -10.3568 -10.3441 -10.3441 -10.3263 -10.3263 -5.7629 -5.7629 -5.7599 -5.7599 -5.7587 -5.7587 -5.7565 -5.7565 -5.7550 -5.7550 -5.7507 -5.7507 -5.7470 -5.7470 -5.7438 -5.7438 -5.7429 -5.7429 -5.7408 -5.7408 -5.7367 -5.7367 -5.7325 -5.7325 -3.2389 -3.2389 -3.2325 -3.2325 -3.2300 -3.2300 -3.2270 -3.2270 -3.2262 -3.2262 -3.2237 -3.2237 -3.2155 -3.2155 -3.2135 -3.2135 -3.2123 -3.2123 -3.2106 -3.2106 -3.2074 -3.2074 -3.2005 -3.2005 -3.1942 -3.1942 -3.1919 -3.1919 -3.1868 -3.1868 -3.1783 -3.1783 -3.1766 -3.1766 -3.1726 -3.1726 3.0991 3.0991 3.1023 3.1023 3.2993 3.2993 3.6846 3.6846 3.9035 3.9035 3.9057 3.9057 7.2023 7.2023 8.1245 8.1245 8.2366 8.2366 8.3155 8.3155 8.3433 8.3433 8.3560 8.3560 8.3947 8.3947 8.4721 8.4721 8.6065 8.6065 8.6201 8.6201 8.6423 8.6423 8.7761 8.7761 8.7864 8.7864 8.8079 8.8079 8.8858 8.8858 9.0609 9.0609 9.7292 9.7292 9.8444 9.8444 9.9646 9.9646 10.0557 10.0557 10.2406 10.2406 10.3723 10.3723 10.4259 10.4259 10.5339 10.5339 10.6224 10.6224 10.7225 10.7225 10.8980 10.8980 11.0360 11.0360 11.1056 11.1056 11.3017 11.3017 11.8923 11.8923 11.9089 11.9089 12.1356 12.1356 12.1585 12.1585 12.2185 12.2185 12.2957 12.2957 12.4392 12.4392 12.4899 12.4899 12.5594 12.5594 12.9037 12.9037 12.9235 12.9235 13.5143 13.5143 13.5412 13.5412 13.5470 13.5470 13.8858 13.8858 14.0400 14.0400 14.0990 14.0990 14.1256 14.1256 14.1718 14.1718 14.2851 14.2851 14.3310 14.3310 14.5009 14.5009 14.6946 14.6946 14.7192 14.7192 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8493 0.8493 0.6239 0.6239 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.6826 ( 17244 PWs) bands (ev): -30.9227 -30.9227 -30.9227 -30.9227 -30.9227 -30.9227 -30.9227 -30.9227 -30.8311 -30.8311 -30.8311 -30.8311 -30.8248 -30.8248 -30.8248 -30.8248 -30.8248 -30.8248 -30.8248 -30.8248 -11.9533 -11.9533 -11.9533 -11.9533 -11.9529 -11.9529 -11.9529 -11.9529 -11.8517 -11.8517 -11.8517 -11.8517 -11.8502 -11.8502 -11.8502 -11.8502 -11.8315 -11.8315 -11.8315 -11.8315 -10.5523 -10.5523 -10.5523 -10.5523 -10.5420 -10.5420 -10.5420 -10.5420 -10.5369 -10.5369 -10.5369 -10.5369 -10.5207 -10.5207 -10.5207 -10.5207 -10.4502 -10.4502 -10.4502 -10.4502 -10.4407 -10.4407 -10.4407 -10.4407 -10.4319 -10.4319 -10.4319 -10.4319 -10.3761 -10.3761 -10.3761 -10.3761 -10.3647 -10.3647 -10.3647 -10.3647 -10.3505 -10.3505 -10.3505 -10.3505 -5.7590 -5.7590 -5.7590 -5.7590 -5.7578 -5.7578 -5.7578 -5.7578 -5.7527 -5.7527 -5.7527 -5.7527 -5.7462 -5.7462 -5.7462 -5.7462 -5.7439 -5.7439 -5.7439 -5.7439 -5.7342 -5.7342 -5.7342 -5.7342 -3.2357 -3.2357 -3.2357 -3.2357 -3.2300 -3.2300 -3.2300 -3.2300 -3.2266 -3.2266 -3.2266 -3.2266 -3.2199 -3.2199 -3.2199 -3.2199 -3.2102 -3.2102 -3.2102 -3.2102 -3.2022 -3.2022 -3.2022 -3.2022 -3.1839 -3.1839 -3.1839 -3.1839 -3.1829 -3.1829 -3.1829 -3.1829 -3.1775 -3.1775 -3.1775 -3.1775 3.4918 3.4918 3.4918 3.4918 3.4940 3.4940 3.4940 3.4940 3.5205 3.5205 3.5205 3.5205 7.5152 7.5152 7.5152 7.5152 8.2752 8.2752 8.2752 8.2752 8.3575 8.3575 8.3575 8.3575 8.4475 8.4475 8.4475 8.4475 8.5659 8.5659 8.5659 8.5659 8.6329 8.6329 8.6329 8.6329 8.8113 8.8113 8.8113 8.8113 8.9451 8.9451 8.9451 8.9451 9.8017 9.8017 9.8017 9.8017 10.1821 10.1821 10.1821 10.1821 10.2667 10.2667 10.2667 10.2667 10.4927 10.4927 10.4927 10.4927 10.8741 10.8741 10.8741 10.8741 10.9099 10.9099 10.9099 10.9099 11.3392 11.3392 11.3392 11.3392 12.1532 12.1532 12.1532 12.1532 12.1655 12.1655 12.1655 12.1655 12.5815 12.5815 12.5815 12.5815 12.7397 12.7397 12.7397 12.7397 12.7490 12.7490 12.7490 12.7490 12.9116 12.9116 12.9116 12.9116 13.6475 13.6475 13.6475 13.6475 13.9065 13.9065 13.9065 13.9065 13.9099 13.9099 13.9099 13.9099 14.0827 14.0827 14.0827 14.0827 14.3734 14.3734 14.3734 14.3734 14.3792 14.3792 14.3792 14.3792 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.9158 ev ! total energy = -1891.34100172 Ry Harris-Foulkes estimate = -1891.34100172 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -462.15691580 Ry hartree contribution = 363.55316346 Ry xc contribution = -462.81098582 Ry ewald contribution = -1329.92546543 Ry smearing contrib. (-TS) = -0.00079813 Ry convergence has been achieved in 11 iterations Writing output data file Y5CuPb3.save init_run : 7.53s CPU 7.66s WALL ( 1 calls) electrons : 230.68s CPU 232.24s WALL ( 1 calls) Called by init_run: wfcinit : 6.87s CPU 6.92s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 204.66s CPU 205.82s WALL ( 12 calls) sum_band : 22.96s CPU 23.13s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.08s WALL ( 12 calls) newd : 3.08s CPU 3.12s WALL ( 12 calls) mix_rho : 0.06s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.28s WALL ( 225 calls) cegterg : 199.50s CPU 200.62s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.76s CPU 2.76s WALL ( 108 calls) addusdens : 1.60s CPU 1.59s WALL ( 12 calls) Called by *egterg: h_psi : 99.51s CPU 100.50s WALL ( 597 calls) s_psi : 17.27s CPU 17.22s WALL ( 597 calls) g_psi : 0.10s CPU 0.14s WALL ( 480 calls) cdiaghg : 64.46s CPU 64.65s WALL ( 579 calls) cegterg:over : 9.74s CPU 9.76s WALL ( 480 calls) cegterg:upda : 6.93s CPU 6.86s WALL ( 480 calls) cegterg:last : 2.87s CPU 2.84s WALL ( 108 calls) cdiaghg:chol : 3.74s CPU 3.76s WALL ( 579 calls) cdiaghg:inve : 3.08s CPU 3.12s WALL ( 579 calls) cdiaghg:para : 5.94s CPU 5.97s WALL ( 1158 calls) Called by h_psi: h_psi:vloc : 72.75s CPU 73.76s WALL ( 597 calls) h_psi:vnl : 26.35s CPU 26.38s WALL ( 597 calls) add_vuspsi : 14.18s CPU 14.15s WALL ( 597 calls) General routines calbec : 16.68s CPU 16.75s WALL ( 705 calls) fft : 0.23s CPU 0.23s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 82.65s CPU 83.78s WALL ( 357344 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 45.49s CPU 45.92s WALL ( 357806 calls) PWSCF : 4m 7.84s CPU 4m13.38s WALL This run was terminated on: 16:47:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=