Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:35:10 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 56 15 3880 2195 309 Max 83 57 16 3887 2213 312 Sum 5959 4093 1111 279641 158843 22393 bravais-lattice index = 14 lattice parameter (alat) = 17.7880 a.u. unit-cell volume = 3651.7039 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 206.00 number of Kohn-Sham states= 248 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 274.0000 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)= 17.787991 celldm(2)= 1.000000 celldm(3)= 0.749177 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 0.749177 ) 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 1.334799 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Ca 10.00 40.07800 Ca( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.3745883 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 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 ) ( 0.3745883 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 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 ) ( 0.3745883 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3745883 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 ) ( 0.3745883 ) isym = 12 inv. 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 ) ( 0.3745883 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 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 0.4449329), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4449329), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4449329), wk = 0.1481481 k( 7) = ( 0.0000000 0.3849002 -0.4449329), wk = 0.2222222 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 = 0.2222222 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.2222222 Dense grid: 279641 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 158843 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.11 Mb ( 558, 248) NL pseudopotentials 2.61 Mb ( 279, 612) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3882) G-vector shells 0.01 Mb ( 1953) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 8.45 Mb ( 558, 992) Each subspace H/S matrix 0.42 Mb ( 165, 165) Each matrix 4.63 Mb ( 612, 2, 248) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 205.94481, renormalised to 206.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 77.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.26E-05, avg # of iterations = 9.4 total cpu time spent up to now is 64.6 secs total energy = -1806.82722741 Ry Harris-Foulkes estimate = -1806.94996828 Ry estimated scf accuracy < 0.20451282 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 5.1 total cpu time spent up to now is 83.8 secs total energy = -1806.79816456 Ry Harris-Foulkes estimate = -1806.97955074 Ry estimated scf accuracy < 0.41402823 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 5.9 total cpu time spent up to now is 100.9 secs total energy = -1806.87063513 Ry Harris-Foulkes estimate = -1806.95299572 Ry estimated scf accuracy < 0.28554600 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-05, avg # of iterations = 2.4 total cpu time spent up to now is 112.1 secs total energy = -1806.90635475 Ry Harris-Foulkes estimate = -1806.90767563 Ry estimated scf accuracy < 0.00380640 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 7.6 total cpu time spent up to now is 140.9 secs total energy = -1806.90904394 Ry Harris-Foulkes estimate = -1806.91257720 Ry estimated scf accuracy < 0.01058900 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-06, avg # of iterations = 8.6 total cpu time spent up to now is 159.1 secs total energy = -1806.91033506 Ry Harris-Foulkes estimate = -1806.91066512 Ry estimated scf accuracy < 0.00127099 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-07, avg # of iterations = 5.1 total cpu time spent up to now is 172.0 secs total energy = -1806.91041118 Ry Harris-Foulkes estimate = -1806.91045777 Ry estimated scf accuracy < 0.00013261 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-08, avg # of iterations = 5.4 total cpu time spent up to now is 190.0 secs total energy = -1806.91048094 Ry Harris-Foulkes estimate = -1806.91048854 Ry estimated scf accuracy < 0.00001817 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.82E-09, avg # of iterations = 4.3 total cpu time spent up to now is 204.3 secs total energy = -1806.91048448 Ry Harris-Foulkes estimate = -1806.91048483 Ry estimated scf accuracy < 0.00000078 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 5.0 total cpu time spent up to now is 226.1 secs total energy = -1806.91048493 Ry Harris-Foulkes estimate = -1806.91048520 Ry estimated scf accuracy < 0.00000067 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-10, avg # of iterations = 3.1 total cpu time spent up to now is 237.5 secs total energy = -1806.91048496 Ry Harris-Foulkes estimate = -1806.91048499 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-11, avg # of iterations = 5.0 total cpu time spent up to now is 256.7 secs total energy = -1806.91048502 Ry Harris-Foulkes estimate = -1806.91048503 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-11, avg # of iterations = 1.0 total cpu time spent up to now is 266.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19907 PWs) bands (ev): -33.2484 -33.2484 -33.2472 -33.2472 -33.2296 -33.2296 -33.2295 -33.2295 -33.2174 -33.2174 -33.2168 -33.2168 -33.2168 -33.2168 -33.2159 -33.2159 -33.2156 -33.2156 -33.2156 -33.2156 -14.5535 -14.5535 -14.5530 -14.5530 -14.5086 -14.5086 -14.4964 -14.4964 -14.4919 -14.4919 -14.4906 -14.4906 -14.4890 -14.4890 -14.4882 -14.4882 -14.4845 -14.4845 -14.4553 -14.4553 -14.2008 -14.2008 -14.1999 -14.1999 -14.1580 -14.1580 -14.1569 -14.1569 -14.1335 -14.1335 -14.1276 -14.1276 -14.1221 -14.1221 -14.1206 -14.1206 -14.1118 -14.1118 -14.1118 -14.1118 -14.1115 -14.1115 -14.1033 -14.1033 -14.1019 -14.1019 -14.1007 -14.1007 -14.0955 -14.0955 -14.0949 -14.0949 -14.0841 -14.0841 -14.0724 -14.0724 -14.0640 -14.0640 -14.0624 -14.0624 -9.4248 -9.4248 -9.4217 -9.4217 -9.4212 -9.4212 -9.4138 -9.4138 -9.4132 -9.4132 -9.4130 -9.4130 -9.3872 -9.3872 -9.3867 -9.3867 -9.3848 -9.3848 -9.3843 -9.3843 -9.3822 -9.3822 -9.3816 -9.3816 -6.8784 -6.8784 -6.8765 -6.8765 -6.8751 -6.8751 -6.8664 -6.8664 -6.8660 -6.8660 -6.8656 -6.8656 -6.8487 -6.8487 -6.8469 -6.8469 -6.8468 -6.8468 -6.8436 -6.8436 -6.8432 -6.8432 -6.8403 -6.8403 -6.8304 -6.8304 -6.8281 -6.8281 -6.8281 -6.8281 -6.8233 -6.8233 -6.8195 -6.8195 -6.8194 -6.8194 -0.6265 -0.6265 0.0446 0.0446 0.0448 0.0448 0.5196 0.5196 0.5224 0.5224 0.5243 0.5243 4.3927 4.3927 4.9108 4.9108 5.1970 5.1970 5.4636 5.4636 5.4897 5.4897 5.5415 5.5415 5.5856 5.5856 5.5933 5.5933 5.6713 5.6713 5.8172 5.8172 5.8343 5.8343 5.8895 5.8895 5.9350 5.9350 5.9757 5.9757 6.0162 6.0162 6.1728 6.1728 6.3820 6.3820 6.8623 6.8623 6.9405 6.9405 6.9654 6.9654 7.2612 7.2612 7.2631 7.2631 7.3012 7.3012 7.3817 7.3817 7.5866 7.5866 7.7230 7.7230 7.7577 7.7577 7.7953 7.7953 8.0428 8.0428 8.3228 8.3228 8.9534 8.9534 9.0925 9.0925 9.4004 9.4004 9.4291 9.4291 9.6766 9.6766 9.8708 9.8708 9.8817 9.8817 9.9230 9.9230 9.9532 9.9532 10.0089 10.0089 10.1081 10.1081 10.1323 10.1323 10.3258 10.3258 10.3683 10.3683 10.3704 10.3704 11.0640 11.0641 11.1307 11.1307 11.1464 11.1464 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 0.7369 0.7369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449 ( 19907 PWs) bands (ev): -33.2438 -33.2438 -33.2428 -33.2428 -33.2345 -33.2345 -33.2339 -33.2339 -33.2169 -33.2169 -33.2165 -33.2165 -33.2165 -33.2165 -33.2161 -33.2161 -33.2159 -33.2159 -33.2159 -33.2159 -14.5344 -14.5344 -14.5324 -14.5324 -14.5133 -14.5133 -14.5046 -14.5046 -14.4913 -14.4913 -14.4894 -14.4894 -14.4891 -14.4891 -14.4863 -14.4863 -14.4824 -14.4824 -14.4645 -14.4645 -14.1797 -14.1797 -14.1780 -14.1780 -14.1555 -14.1555 -14.1498 -14.1498 -14.1386 -14.1386 -14.1318 -14.1318 -14.1285 -14.1285 -14.1275 -14.1275 -14.1184 -14.1184 -14.1172 -14.1172 -14.1149 -14.1149 -14.1010 -14.1010 -14.0999 -14.0999 -14.0993 -14.0993 -14.0949 -14.0949 -14.0922 -14.0922 -14.0914 -14.0914 -14.0837 -14.0837 -14.0832 -14.0832 -14.0757 -14.0757 -9.4220 -9.4220 -9.4198 -9.4198 -9.4194 -9.4194 -9.4165 -9.4165 -9.4155 -9.4155 -9.4153 -9.4153 -9.3863 -9.3863 -9.3852 -9.3852 -9.3849 -9.3849 -9.3838 -9.3838 -9.3830 -9.3830 -9.3823 -9.3823 -6.8770 -6.8770 -6.8746 -6.8746 -6.8737 -6.8737 -6.8701 -6.8701 -6.8684 -6.8684 -6.8683 -6.8683 -6.8486 -6.8486 -6.8472 -6.8472 -6.8471 -6.8471 -6.8433 -6.8433 -6.8418 -6.8418 -6.8409 -6.8409 -6.8273 -6.8273 -6.8258 -6.8258 -6.8254 -6.8254 -6.8234 -6.8234 -6.8215 -6.8215 -6.8208 -6.8208 -0.3863 -0.3863 0.1716 0.1716 0.1720 0.1720 0.1755 0.1755 0.4147 0.4147 0.4159 0.4159 4.6995 4.6995 5.2268 5.2268 5.2708 5.2708 5.3978 5.3978 5.4471 5.4471 5.4954 5.4954 5.5029 5.5029 5.5851 5.5851 5.5916 5.5916 5.6385 5.6385 5.8145 5.8145 5.8641 5.8641 5.8797 5.8797 5.9054 5.9054 5.9081 5.9081 5.9752 5.9752 6.1496 6.1496 6.1975 6.1975 6.2363 6.2363 7.0421 7.0421 7.2338 7.2338 7.4080 7.4080 7.4891 7.4891 7.6197 7.6197 7.9773 7.9773 8.0560 8.0560 8.1212 8.1212 8.3027 8.3027 8.3933 8.3933 8.5724 8.5724 9.2780 9.2780 9.4038 9.4038 9.4321 9.4321 9.5012 9.5012 9.5123 9.5123 9.5166 9.5166 9.7604 9.7604 10.0570 10.0570 10.0819 10.0819 10.1284 10.1284 10.1467 10.1467 10.1729 10.1729 10.5181 10.5181 10.5549 10.5549 10.5767 10.5767 10.7437 10.7437 11.0168 11.0168 11.0285 11.0285 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 0.9971 0.9971 0.5157 0.5157 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19866 PWs) bands (ev): -33.2481 -33.2481 -33.2474 -33.2474 -33.2296 -33.2296 -33.2296 -33.2296 -33.2181 -33.2181 -33.2168 -33.2168 -33.2162 -33.2162 -33.2159 -33.2159 -33.2156 -33.2156 -33.2155 -33.2155 -14.5535 -14.5535 -14.5533 -14.5533 -14.5089 -14.5089 -14.5032 -14.5032 -14.4919 -14.4919 -14.4903 -14.4903 -14.4869 -14.4869 -14.4844 -14.4844 -14.4769 -14.4769 -14.4616 -14.4616 -14.2006 -14.2006 -14.2000 -14.2000 -14.1597 -14.1597 -14.1574 -14.1574 -14.1337 -14.1337 -14.1278 -14.1278 -14.1222 -14.1222 -14.1169 -14.1169 -14.1133 -14.1133 -14.1115 -14.1115 -14.1064 -14.1064 -14.1038 -14.1038 -14.1017 -14.1017 -14.0984 -14.0984 -14.0949 -14.0949 -14.0925 -14.0925 -14.0854 -14.0854 -14.0802 -14.0802 -14.0646 -14.0646 -14.0624 -14.0624 -9.4239 -9.4239 -9.4222 -9.4222 -9.4216 -9.4216 -9.4141 -9.4141 -9.4133 -9.4133 -9.4125 -9.4125 -9.3873 -9.3873 -9.3867 -9.3867 -9.3852 -9.3852 -9.3842 -9.3842 -9.3821 -9.3821 -9.3813 -9.3813 -6.8775 -6.8775 -6.8768 -6.8768 -6.8755 -6.8755 -6.8672 -6.8672 -6.8658 -6.8658 -6.8646 -6.8646 -6.8485 -6.8485 -6.8473 -6.8473 -6.8455 -6.8455 -6.8443 -6.8443 -6.8436 -6.8436 -6.8403 -6.8403 -6.8314 -6.8314 -6.8299 -6.8299 -6.8273 -6.8273 -6.8221 -6.8221 -6.8202 -6.8202 -6.8184 -6.8184 -0.4796 -0.4796 -0.1211 -0.1211 0.0044 0.0044 0.4888 0.4888 0.5274 0.5274 0.5666 0.5666 4.2721 4.2721 5.1366 5.1366 5.3558 5.3558 5.5038 5.5038 5.5382 5.5382 5.5492 5.5492 5.5783 5.5783 5.6500 5.6500 5.7507 5.7507 5.7980 5.7980 5.8333 5.8333 5.8923 5.8923 5.9325 5.9325 5.9507 5.9507 6.0911 6.0911 6.2006 6.2006 6.4113 6.4113 6.5868 6.5868 6.7271 6.7271 6.7913 6.7913 6.8299 6.8299 7.1595 7.1595 7.2785 7.2785 7.5315 7.5315 7.5651 7.5651 7.6733 7.6733 7.8865 7.8865 8.0315 8.0315 8.2557 8.2557 8.7616 8.7616 8.8815 8.8815 9.1827 9.1827 9.3311 9.3311 9.4526 9.4526 9.4607 9.4607 9.4963 9.4963 9.8287 9.8287 9.8581 9.8581 9.8871 9.8871 9.9899 9.9899 10.0027 10.0027 10.3521 10.3521 10.4447 10.4447 10.6873 10.6873 10.8604 10.8604 11.0059 11.0059 11.0853 11.0853 11.2602 11.2602 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 0.8657 0.8657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449 ( 19868 PWs) bands (ev): -33.2436 -33.2436 -33.2430 -33.2430 -33.2344 -33.2344 -33.2341 -33.2341 -33.2175 -33.2175 -33.2165 -33.2165 -33.2164 -33.2164 -33.2160 -33.2160 -33.2158 -33.2158 -33.2156 -33.2156 -14.5339 -14.5339 -14.5327 -14.5327 -14.5129 -14.5129 -14.5076 -14.5076 -14.4893 -14.4893 -14.4884 -14.4884 -14.4862 -14.4862 -14.4848 -14.4848 -14.4815 -14.4815 -14.4698 -14.4698 -14.1793 -14.1793 -14.1782 -14.1782 -14.1547 -14.1547 -14.1489 -14.1489 -14.1402 -14.1402 -14.1314 -14.1314 -14.1285 -14.1285 -14.1267 -14.1267 -14.1181 -14.1181 -14.1160 -14.1160 -14.1131 -14.1131 -14.1096 -14.1096 -14.1034 -14.1034 -14.0978 -14.0978 -14.0932 -14.0932 -14.0901 -14.0901 -14.0880 -14.0880 -14.0852 -14.0852 -14.0815 -14.0815 -14.0776 -14.0776 -9.4216 -9.4216 -9.4203 -9.4203 -9.4196 -9.4196 -9.4166 -9.4166 -9.4158 -9.4158 -9.4149 -9.4149 -9.3863 -9.3863 -9.3860 -9.3860 -9.3846 -9.3846 -9.3841 -9.3841 -9.3824 -9.3824 -9.3820 -9.3820 -6.8761 -6.8761 -6.8751 -6.8751 -6.8742 -6.8742 -6.8700 -6.8700 -6.8692 -6.8692 -6.8678 -6.8678 -6.8485 -6.8485 -6.8474 -6.8474 -6.8459 -6.8459 -6.8442 -6.8442 -6.8418 -6.8418 -6.8410 -6.8410 -6.8282 -6.8282 -6.8271 -6.8271 -6.8243 -6.8243 -6.8229 -6.8229 -6.8220 -6.8220 -6.8193 -6.8193 -0.2568 -0.2568 0.0415 0.0415 0.1302 0.1302 0.2565 0.2565 0.3776 0.3776 0.3825 0.3825 4.4289 4.4289 5.0656 5.0656 5.2616 5.2616 5.3268 5.3268 5.5037 5.5037 5.5520 5.5520 5.5723 5.5723 5.5847 5.5847 5.6542 5.6542 5.7844 5.7844 5.8046 5.8046 5.8385 5.8385 5.8821 5.8821 5.9113 5.9113 6.0303 6.0303 6.1541 6.1541 6.3579 6.3579 6.4746 6.4746 6.7345 6.7345 6.8505 6.8505 7.1153 7.1153 7.3122 7.3122 7.3905 7.3905 7.4745 7.4745 7.6381 7.6381 7.9329 7.9329 8.0499 8.0499 8.1465 8.1465 8.2840 8.2840 8.4725 8.4725 9.2742 9.2742 9.3744 9.3744 9.4577 9.4577 9.6837 9.6837 9.7234 9.7234 9.7790 9.7790 9.8447 9.8447 9.8669 9.8669 10.0236 10.0236 10.1259 10.1259 10.2363 10.2363 10.4798 10.4798 10.5043 10.5043 10.5676 10.5676 10.7004 10.7004 10.7963 10.7963 10.8660 10.8660 11.0021 11.0021 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 0.9999 0.9999 0.6242 0.6242 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19854 PWs) bands (ev): -33.2477 -33.2477 -33.2477 -33.2477 -33.2296 -33.2296 -33.2296 -33.2296 -33.2184 -33.2184 -33.2165 -33.2165 -33.2165 -33.2165 -33.2159 -33.2159 -33.2154 -33.2154 -33.2154 -33.2154 -14.5534 -14.5534 -14.5534 -14.5534 -14.5075 -14.5075 -14.5066 -14.5066 -14.4921 -14.4921 -14.4908 -14.4908 -14.4893 -14.4893 -14.4748 -14.4748 -14.4714 -14.4714 -14.4712 -14.4712 -14.2003 -14.2003 -14.2002 -14.2002 -14.1598 -14.1598 -14.1586 -14.1586 -14.1321 -14.1321 -14.1307 -14.1307 -14.1214 -14.1214 -14.1157 -14.1157 -14.1142 -14.1142 -14.1097 -14.1097 -14.1053 -14.1053 -14.1020 -14.1020 -14.0990 -14.0990 -14.0962 -14.0962 -14.0953 -14.0953 -14.0916 -14.0916 -14.0893 -14.0893 -14.0850 -14.0850 -14.0646 -14.0646 -14.0624 -14.0624 -9.4238 -9.4238 -9.4220 -9.4220 -9.4218 -9.4218 -9.4146 -9.4146 -9.4134 -9.4134 -9.4120 -9.4120 -9.3889 -9.3889 -9.3854 -9.3854 -9.3839 -9.3839 -9.3835 -9.3835 -9.3833 -9.3833 -9.3818 -9.3818 -6.8771 -6.8771 -6.8768 -6.8768 -6.8756 -6.8756 -6.8680 -6.8680 -6.8656 -6.8656 -6.8638 -6.8638 -6.8489 -6.8489 -6.8479 -6.8479 -6.8447 -6.8447 -6.8439 -6.8439 -6.8430 -6.8430 -6.8413 -6.8413 -6.8325 -6.8325 -6.8286 -6.8286 -6.8272 -6.8272 -6.8234 -6.8234 -6.8195 -6.8195 -6.8182 -6.8182 -0.2817 -0.2817 -0.2811 -0.2811 -0.0658 -0.0658 0.4514 0.4514 0.5710 0.5710 0.5710 0.5710 4.2492 4.2492 5.4012 5.4012 5.4725 5.4725 5.5251 5.5251 5.5506 5.5506 5.5555 5.5555 5.5843 5.5843 5.6246 5.6246 5.7201 5.7201 5.7452 5.7452 5.8219 5.8219 5.8270 5.8270 5.8435 5.8435 5.9197 5.9197 5.9709 5.9709 6.2616 6.2616 6.3494 6.3494 6.5112 6.5112 6.6434 6.6434 6.7181 6.7181 7.0212 7.0212 7.2295 7.2295 7.3688 7.3688 7.3885 7.3885 7.6368 7.6368 7.7413 7.7413 7.7843 7.7843 8.2948 8.2948 8.3231 8.3231 8.6098 8.6098 8.8712 8.8712 8.9667 8.9667 9.0235 9.0235 9.5526 9.5526 9.5596 9.5596 9.7000 9.7000 9.8099 9.8099 9.8711 9.8711 9.8984 9.8984 10.0233 10.0233 10.0524 10.0524 10.4731 10.4731 10.4844 10.4844 10.7055 10.7055 10.7280 10.7280 10.7351 10.7351 11.1306 11.1306 11.3655 11.3659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4449 ( 19845 PWs) bands (ev): -33.2433 -33.2433 -33.2433 -33.2433 -33.2342 -33.2342 -33.2342 -33.2342 -33.2178 -33.2178 -33.2165 -33.2165 -33.2161 -33.2161 -33.2161 -33.2161 -33.2156 -33.2156 -33.2156 -33.2156 -14.5333 -14.5333 -14.5332 -14.5332 -14.5112 -14.5112 -14.5106 -14.5106 -14.4888 -14.4888 -14.4874 -14.4874 -14.4874 -14.4874 -14.4791 -14.4791 -14.4780 -14.4780 -14.4778 -14.4778 -14.1790 -14.1790 -14.1782 -14.1782 -14.1544 -14.1544 -14.1486 -14.1486 -14.1405 -14.1405 -14.1317 -14.1317 -14.1275 -14.1275 -14.1271 -14.1271 -14.1171 -14.1171 -14.1163 -14.1163 -14.1120 -14.1120 -14.1086 -14.1086 -14.1076 -14.1076 -14.1011 -14.1011 -14.0893 -14.0893 -14.0883 -14.0883 -14.0881 -14.0881 -14.0860 -14.0860 -14.0809 -14.0809 -14.0790 -14.0790 -9.4216 -9.4216 -9.4203 -9.4203 -9.4193 -9.4193 -9.4170 -9.4170 -9.4160 -9.4160 -9.4145 -9.4145 -9.3873 -9.3873 -9.3849 -9.3849 -9.3848 -9.3848 -9.3838 -9.3838 -9.3827 -9.3827 -9.3819 -9.3819 -6.8755 -6.8755 -6.8752 -6.8752 -6.8747 -6.8747 -6.8700 -6.8700 -6.8694 -6.8694 -6.8678 -6.8678 -6.8480 -6.8480 -6.8479 -6.8479 -6.8455 -6.8455 -6.8443 -6.8443 -6.8421 -6.8421 -6.8410 -6.8410 -6.8287 -6.8287 -6.8265 -6.8265 -6.8244 -6.8244 -6.8234 -6.8234 -6.8217 -6.8217 -6.8188 -6.8188 -0.0865 -0.0865 -0.0861 -0.0861 0.0720 0.0720 0.3355 0.3355 0.3394 0.3394 0.3396 0.3396 4.3661 4.3661 4.9945 4.9945 5.3301 5.3301 5.3493 5.3493 5.4935 5.4935 5.5235 5.5235 5.5648 5.5648 5.6309 5.6309 5.6691 5.6691 5.7049 5.7049 5.8138 5.8138 5.8976 5.8976 5.9047 5.9047 5.9332 5.9332 5.9337 5.9337 6.0512 6.0512 6.5533 6.5533 6.7206 6.7206 6.9576 6.9576 7.0311 7.0311 7.1832 7.1832 7.3123 7.3123 7.3743 7.3743 7.4526 7.4526 7.4910 7.4910 7.6035 7.6035 8.0445 8.0445 8.0618 8.0618 8.1118 8.1118 8.4124 8.4124 9.1946 9.1946 9.1967 9.1967 9.6422 9.6422 9.6654 9.6654 9.7737 9.7737 9.8983 9.8983 9.9633 9.9633 9.9838 9.9838 10.0044 10.0044 10.0910 10.0910 10.1400 10.1400 10.4365 10.4365 10.4381 10.4381 10.5200 10.5200 10.7638 10.7638 10.9414 10.9414 10.9506 10.9506 11.0123 11.0123 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 0.7126 0.7126 0.4100 0.4100 0.0173 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.4449 ( 19868 PWs) bands (ev): -33.2436 -33.2436 -33.2430 -33.2430 -33.2344 -33.2344 -33.2341 -33.2341 -33.2175 -33.2175 -33.2165 -33.2165 -33.2164 -33.2164 -33.2160 -33.2160 -33.2158 -33.2158 -33.2156 -33.2156 -14.5339 -14.5339 -14.5327 -14.5327 -14.5129 -14.5129 -14.5076 -14.5076 -14.4893 -14.4893 -14.4883 -14.4883 -14.4862 -14.4862 -14.4848 -14.4848 -14.4815 -14.4815 -14.4698 -14.4698 -14.1792 -14.1792 -14.1783 -14.1783 -14.1547 -14.1547 -14.1488 -14.1488 -14.1404 -14.1404 -14.1313 -14.1313 -14.1281 -14.1281 -14.1270 -14.1270 -14.1180 -14.1180 -14.1165 -14.1165 -14.1126 -14.1126 -14.1088 -14.1088 -14.1042 -14.1042 -14.0982 -14.0982 -14.0934 -14.0934 -14.0900 -14.0900 -14.0874 -14.0874 -14.0846 -14.0846 -14.0820 -14.0820 -14.0778 -14.0778 -9.4216 -9.4216 -9.4203 -9.4203 -9.4196 -9.4196 -9.4166 -9.4166 -9.4158 -9.4158 -9.4149 -9.4149 -9.3863 -9.3863 -9.3860 -9.3860 -9.3845 -9.3845 -9.3842 -9.3842 -9.3823 -9.3823 -9.3820 -9.3820 -6.8762 -6.8762 -6.8751 -6.8751 -6.8741 -6.8741 -6.8700 -6.8700 -6.8691 -6.8691 -6.8679 -6.8679 -6.8487 -6.8487 -6.8470 -6.8470 -6.8459 -6.8459 -6.8441 -6.8441 -6.8420 -6.8420 -6.8411 -6.8411 -6.8282 -6.8282 -6.8273 -6.8273 -6.8241 -6.8241 -6.8228 -6.8228 -6.8222 -6.8222 -6.8192 -6.8192 -0.2569 -0.2569 0.0415 0.0415 0.1301 0.1301 0.2565 0.2565 0.3776 0.3776 0.3825 0.3825 4.4290 4.4290 5.0665 5.0665 5.2596 5.2596 5.3265 5.3265 5.5031 5.5031 5.5519 5.5519 5.5722 5.5722 5.5847 5.5847 5.6555 5.6555 5.7856 5.7856 5.8046 5.8046 5.8382 5.8382 5.8821 5.8821 5.9116 5.9116 6.0326 6.0326 6.1598 6.1598 6.3509 6.3509 6.4686 6.4686 6.7341 6.7341 6.8514 6.8514 7.1138 7.1138 7.3121 7.3121 7.4131 7.4131 7.4754 7.4754 7.6313 7.6313 7.9270 7.9270 8.0503 8.0503 8.1553 8.1553 8.2576 8.2576 8.4686 8.4686 9.2947 9.2947 9.3669 9.3669 9.4575 9.4575 9.6843 9.6843 9.7286 9.7286 9.8098 9.8098 9.8172 9.8172 9.8637 9.8637 10.0365 10.0365 10.1777 10.1777 10.2255 10.2255 10.4703 10.4703 10.4895 10.4895 10.5753 10.5753 10.6414 10.6414 10.7451 10.7451 10.8285 10.8285 11.0792 11.0793 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 0.9999 0.9999 0.6183 0.6183 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.0568 ev ! total energy = -1806.91048501 Ry Harris-Foulkes estimate = -1806.91048502 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -673.87294696 Ry hartree contribution = 437.99274835 Ry xc contribution = -404.29220717 Ry ewald contribution = -1166.73674635 Ry smearing contrib. (-TS) = -0.00133288 Ry convergence has been achieved in 13 iterations Writing output data file Ca5CuPb3.save init_run : 4.90s CPU 5.20s WALL ( 1 calls) electrons : 252.80s CPU 256.99s WALL ( 1 calls) Called by init_run: wfcinit : 4.05s CPU 4.20s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 228.11s CPU 229.42s WALL ( 14 calls) sum_band : 20.80s CPU 22.29s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.11s CPU 0.11s WALL ( 14 calls) newd : 3.82s CPU 5.22s WALL ( 14 calls) mix_rho : 0.12s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.33s WALL ( 203 calls) cegterg : 221.39s CPU 222.64s WALL ( 98 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.41s WALL ( 98 calls) addusdens : 1.58s CPU 2.83s WALL ( 14 calls) Called by *egterg: h_psi : 98.89s CPU 99.81s WALL ( 655 calls) s_psi : 16.75s CPU 16.69s WALL ( 655 calls) g_psi : 0.14s CPU 0.17s WALL ( 550 calls) cdiaghg : 80.73s CPU 81.09s WALL ( 641 calls) cegterg:over : 12.06s CPU 12.01s WALL ( 550 calls) cegterg:upda : 9.03s CPU 8.97s WALL ( 550 calls) cegterg:last : 3.00s CPU 3.02s WALL ( 99 calls) cdiaghg:chol : 4.82s CPU 4.87s WALL ( 641 calls) cdiaghg:inve : 3.90s CPU 3.95s WALL ( 641 calls) cdiaghg:para : 7.54s CPU 7.65s WALL ( 1282 calls) Called by h_psi: h_psi:vloc : 71.33s CPU 72.25s WALL ( 655 calls) h_psi:vnl : 27.13s CPU 27.15s WALL ( 655 calls) add_vuspsi : 14.21s CPU 14.22s WALL ( 655 calls) General routines calbec : 17.20s CPU 17.21s WALL ( 753 calls) fft : 0.39s CPU 0.40s WALL ( 428 calls) ffts : 0.07s CPU 0.06s WALL ( 112 calls) fftw : 79.66s CPU 80.46s WALL ( 337384 calls) interpolate : 0.15s CPU 0.15s WALL ( 112 calls) Parallel routines fft_scatter : 44.63s CPU 45.01s WALL ( 337924 calls) PWSCF : 4m26.20s CPU 4m35.52s WALL This run was terminated on: 4:39:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=