Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:25:33 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 40 11 3434 1004 155 Max 92 41 12 3440 1032 159 Sum 3283 1459 421 123717 36661 5673 bravais-lattice index = 14 lattice parameter (alat) = 10.5924 a.u. unit-cell volume = 840.3556 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 424.0000 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)= 10.592359 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops., with inversion, found (10 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 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 123717 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 36661 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.35 Mb ( 270, 86) NL pseudopotentials 0.42 Mb ( 135, 204) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3435) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.42 Mb ( 270, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 71.99750, renormalised to 72.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 61.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 5.5 total cpu time spent up to now is 15.7 secs total energy = -610.32301969 Ry Harris-Foulkes estimate = -610.47513491 Ry estimated scf accuracy < 0.24599887 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 3.0 total cpu time spent up to now is 20.7 secs total energy = -610.35506004 Ry Harris-Foulkes estimate = -610.45047349 Ry estimated scf accuracy < 0.16433171 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.3 total cpu time spent up to now is 25.0 secs total energy = -610.40015892 Ry Harris-Foulkes estimate = -610.40723232 Ry estimated scf accuracy < 0.01411636 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-05, avg # of iterations = 3.1 total cpu time spent up to now is 29.6 secs total energy = -610.40406386 Ry Harris-Foulkes estimate = -610.40411413 Ry estimated scf accuracy < 0.00023425 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-07, avg # of iterations = 4.4 total cpu time spent up to now is 36.6 secs total energy = -610.40435288 Ry Harris-Foulkes estimate = -610.40442975 Ry estimated scf accuracy < 0.00017783 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-07, avg # of iterations = 1.7 total cpu time spent up to now is 40.2 secs total energy = -610.40436022 Ry Harris-Foulkes estimate = -610.40437002 Ry estimated scf accuracy < 0.00001583 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 4.0 total cpu time spent up to now is 46.4 secs total energy = -610.40437135 Ry Harris-Foulkes estimate = -610.40437384 Ry estimated scf accuracy < 0.00000620 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.62E-09, avg # of iterations = 1.2 total cpu time spent up to now is 49.8 secs total energy = -610.40437138 Ry Harris-Foulkes estimate = -610.40437178 Ry estimated scf accuracy < 0.00000110 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 3.0 total cpu time spent up to now is 54.9 secs total energy = -610.40437166 Ry Harris-Foulkes estimate = -610.40437169 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-11, avg # of iterations = 2.4 total cpu time spent up to now is 59.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4621 PWs) bands (ev): -3.9492 -3.9492 -3.9492 -3.9492 -3.9096 -3.9096 -3.9096 -3.9096 -1.4795 -1.4795 -1.3859 -1.3859 -1.3859 -1.3859 -1.3587 -1.3587 -1.3587 -1.3587 -1.2866 -1.2866 3.0994 3.0994 6.2269 6.2269 7.7193 7.7193 7.7478 7.7478 7.7478 7.7478 7.9990 7.9990 8.2157 8.2157 8.2157 8.2157 8.4405 8.4405 8.4405 8.4405 8.6059 8.6059 10.7119 10.7119 10.7119 10.7119 10.8541 10.8541 10.8541 10.8541 11.1444 11.1444 11.2667 11.2667 11.6309 11.6309 11.6310 11.6310 11.9523 11.9523 12.5527 12.5527 12.7629 12.7629 12.8407 12.8407 12.8407 12.8407 13.3269 13.3269 13.3269 13.3269 14.3416 14.3416 14.8561 14.8561 15.9398 15.9398 15.9398 15.9398 16.9850 16.9850 16.9850 16.9850 17.5871 17.5871 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 4564 PWs) bands (ev): -3.9499 -3.9499 -3.9447 -3.9447 -3.9148 -3.9148 -3.9092 -3.9092 -1.4677 -1.4677 -1.4090 -1.4090 -1.3976 -1.3976 -1.3462 -1.3462 -1.3412 -1.3412 -1.2961 -1.2961 3.4046 3.4046 6.3938 6.3938 6.9265 6.9265 7.8148 7.8148 7.8937 7.8937 7.9107 7.9107 8.3580 8.3580 8.4762 8.4762 8.5446 8.5446 8.6654 8.6654 9.4744 9.4744 10.1304 10.1304 10.5357 10.5357 10.6449 10.6449 10.7371 10.7371 10.8266 10.8266 10.9933 10.9933 11.3554 11.3554 11.3699 11.3699 11.4830 11.4830 11.9702 11.9702 12.1396 12.1396 12.7128 12.7128 13.0533 13.0533 13.3137 13.3137 13.7258 13.7258 14.1660 14.1660 14.9276 14.9276 15.5826 15.5826 16.8889 16.8889 17.1628 17.1628 17.1696 17.1696 19.3698 19.3698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4558 PWs) bands (ev): -3.9509 -3.9509 -3.9383 -3.9383 -3.9225 -3.9225 -3.9087 -3.9087 -1.4504 -1.4504 -1.4320 -1.4320 -1.4053 -1.4053 -1.3377 -1.3377 -1.3265 -1.3265 -1.3106 -1.3106 4.2174 4.2174 5.7692 5.7692 6.6773 6.6773 7.9969 7.9969 8.1164 8.1164 8.1829 8.1829 8.6679 8.6679 8.7509 8.7509 8.8638 8.8638 9.0360 9.0360 9.4893 9.4893 9.7112 9.7112 9.9475 9.9475 10.1749 10.1749 10.3337 10.3337 10.6303 10.6303 10.7671 10.7671 10.8525 10.8525 11.0362 11.0362 11.2162 11.2162 11.4910 11.4910 11.7364 11.7364 12.2409 12.2409 12.7858 12.7858 13.1252 13.1252 13.3139 13.3139 15.0735 15.0735 15.4218 15.4218 15.8022 15.8022 17.5688 17.5688 18.3522 18.3522 18.7195 18.7195 19.3739 19.3739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 4564 PWs) bands (ev): -3.9499 -3.9499 -3.9447 -3.9447 -3.9148 -3.9148 -3.9092 -3.9092 -1.4677 -1.4677 -1.4090 -1.4090 -1.3976 -1.3976 -1.3462 -1.3462 -1.3412 -1.3412 -1.2961 -1.2961 3.4046 3.4046 6.3938 6.3938 6.9265 6.9265 7.8148 7.8148 7.8937 7.8937 7.9107 7.9107 8.3580 8.3580 8.4762 8.4762 8.5446 8.5446 8.6655 8.6655 9.4744 9.4744 10.1304 10.1304 10.5357 10.5357 10.6449 10.6449 10.7371 10.7371 10.8266 10.8266 10.9933 10.9933 11.3554 11.3554 11.3698 11.3698 11.4830 11.4830 11.9702 11.9702 12.1396 12.1396 12.7128 12.7128 13.0533 13.0533 13.3137 13.3137 13.7258 13.7258 14.1660 14.1660 14.9276 14.9276 15.5826 15.5826 16.8889 16.8889 17.1627 17.1627 17.1696 17.1696 19.3698 19.3698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 4588 PWs) bands (ev): -3.9471 -3.9471 -3.9469 -3.9469 -3.9139 -3.9139 -3.9110 -3.9110 -1.4641 -1.4641 -1.4083 -1.4083 -1.4056 -1.4056 -1.3442 -1.3442 -1.3389 -1.3389 -1.2974 -1.2974 3.5041 3.5041 6.4877 6.4877 6.7979 6.7979 7.8381 7.8381 7.9604 7.9604 7.9868 7.9868 8.3515 8.3515 8.4663 8.4663 8.6121 8.6121 8.6312 8.6312 9.6451 9.6451 10.0487 10.0487 10.5504 10.5504 10.6204 10.6204 10.6588 10.6588 10.7123 10.7123 10.9316 10.9316 11.2498 11.2498 11.5316 11.5316 11.5701 11.5701 11.5902 11.5902 11.8896 11.8896 12.3549 12.3549 12.5886 12.5886 13.0996 13.0996 13.4968 13.4968 14.4519 14.4519 15.4046 15.4046 16.6247 16.6247 17.0835 17.0835 17.9181 17.9181 18.0640 18.0640 18.2190 18.2190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 4577 PWs) bands (ev): -3.9502 -3.9502 -3.9396 -3.9396 -3.9215 -3.9215 -3.9093 -3.9093 -1.4519 -1.4519 -1.4274 -1.4274 -1.4047 -1.4047 -1.3496 -1.3496 -1.3269 -1.3269 -1.3016 -1.3016 4.1529 4.1529 6.0805 6.0805 6.7628 6.7628 7.8856 7.8856 8.1789 8.1789 8.2700 8.2700 8.4899 8.4899 8.6160 8.6160 8.8170 8.8170 8.9704 8.9704 9.3669 9.3669 9.8068 9.8068 9.9696 9.9696 10.1648 10.1648 10.3996 10.3996 10.5481 10.5481 10.7448 10.7448 10.8731 10.8731 11.0770 11.0770 11.3023 11.3023 11.4318 11.4318 11.6832 11.6832 11.9531 11.9531 12.2215 12.2215 13.2832 13.2832 13.5335 13.5335 14.5033 14.5033 16.1935 16.1935 16.6896 16.6896 17.8293 17.8293 18.3712 18.3712 19.0085 19.0085 19.3022 19.3022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 4568 PWs) bands (ev): -3.9519 -3.9519 -3.9344 -3.9344 -3.9272 -3.9272 -3.9078 -3.9078 -1.4539 -1.4539 -1.4273 -1.4273 -1.4008 -1.4008 -1.3553 -1.3553 -1.3280 -1.3280 -1.2985 -1.2985 4.6701 4.6701 5.5901 5.5901 6.7483 6.7483 8.0604 8.0604 8.2232 8.2232 8.3753 8.3753 8.6318 8.6318 8.7272 8.7272 8.8215 8.8215 9.0331 9.0331 9.1393 9.1393 9.3482 9.3482 9.9310 9.9310 10.1168 10.1168 10.2752 10.2752 10.3283 10.3283 10.8127 10.8127 10.8827 10.8827 11.0074 11.0074 11.2444 11.2444 11.3356 11.3356 11.6492 11.6492 11.8262 11.8262 12.2368 12.2368 13.3658 13.3658 13.6689 13.6689 14.9768 14.9768 15.9732 15.9732 16.5885 16.5885 17.2881 17.2881 17.8599 17.8599 19.1027 19.1027 20.2262 20.2262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 4571 PWs) bands (ev): -3.9508 -3.9508 -3.9395 -3.9395 -3.9211 -3.9211 -3.9085 -3.9085 -1.4551 -1.4551 -1.4264 -1.4264 -1.4005 -1.4005 -1.3503 -1.3503 -1.3258 -1.3258 -1.3030 -1.3030 3.8856 3.8856 6.3407 6.3407 6.6109 6.6109 7.8797 7.8797 8.0780 8.0780 8.1297 8.1297 8.4656 8.4656 8.5789 8.5789 8.6827 8.6827 8.8662 8.8662 9.4601 9.4601 9.9177 9.9177 10.2248 10.2248 10.2530 10.2530 10.5507 10.5507 10.6452 10.6452 10.8074 10.8074 10.8956 10.8956 11.2642 11.2642 11.3674 11.3674 11.6175 11.6175 11.9286 11.9286 12.2219 12.2219 12.3973 12.3973 13.4456 13.4456 13.7892 13.7892 14.1400 14.1400 15.0904 15.0904 16.8016 16.8016 17.0674 17.0674 17.7905 17.7905 18.7810 18.7810 19.2018 19.2018 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 4558 PWs) bands (ev): -3.9509 -3.9509 -3.9383 -3.9383 -3.9225 -3.9225 -3.9087 -3.9087 -1.4504 -1.4504 -1.4320 -1.4320 -1.4053 -1.4053 -1.3377 -1.3377 -1.3265 -1.3265 -1.3106 -1.3106 4.2174 4.2174 5.7692 5.7692 6.6773 6.6773 7.9969 7.9969 8.1164 8.1164 8.1829 8.1829 8.6679 8.6679 8.7510 8.7510 8.8638 8.8638 9.0360 9.0360 9.4893 9.4893 9.7112 9.7112 9.9475 9.9475 10.1750 10.1750 10.3337 10.3337 10.6303 10.6303 10.7671 10.7671 10.8525 10.8525 11.0361 11.0361 11.2162 11.2162 11.4910 11.4910 11.7364 11.7364 12.2409 12.2409 12.7858 12.7858 13.1252 13.1252 13.3140 13.3140 15.0735 15.0735 15.4218 15.4218 15.8022 15.8022 17.5688 17.5688 18.3522 18.3522 18.7195 18.7195 19.3739 19.3739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 4577 PWs) bands (ev): -3.9502 -3.9502 -3.9396 -3.9396 -3.9215 -3.9215 -3.9093 -3.9093 -1.4519 -1.4519 -1.4274 -1.4274 -1.4047 -1.4047 -1.3496 -1.3496 -1.3269 -1.3269 -1.3016 -1.3016 4.1529 4.1529 6.0805 6.0805 6.7628 6.7628 7.8856 7.8856 8.1788 8.1788 8.2700 8.2700 8.4899 8.4899 8.6160 8.6160 8.8170 8.8170 8.9704 8.9704 9.3669 9.3669 9.8068 9.8068 9.9696 9.9696 10.1649 10.1649 10.3996 10.3996 10.5481 10.5481 10.7448 10.7448 10.8731 10.8731 11.0770 11.0770 11.3023 11.3023 11.4317 11.4317 11.6832 11.6832 11.9531 11.9531 12.2215 12.2215 13.2832 13.2832 13.5335 13.5335 14.5033 14.5033 16.1935 16.1935 16.6896 16.6896 17.8293 17.8293 18.3712 18.3712 19.0085 19.0085 19.3022 19.3022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 4568 PWs) bands (ev): -3.9454 -3.9454 -3.9453 -3.9453 -3.9169 -3.9169 -3.9138 -3.9138 -1.4467 -1.4467 -1.4339 -1.4339 -1.4003 -1.4003 -1.3632 -1.3632 -1.3156 -1.3156 -1.3034 -1.3034 4.5750 4.5750 5.7649 5.7649 7.1731 7.1731 7.7824 7.7824 8.4021 8.4021 8.4027 8.4027 8.6018 8.6018 8.7798 8.7798 8.9361 8.9361 9.0354 9.0354 9.3045 9.3045 9.6402 9.6402 9.6592 9.6592 9.7855 9.7855 10.1006 10.1006 10.2658 10.2658 10.6172 10.6172 10.9125 10.9125 10.9279 10.9279 11.0647 11.0647 11.1646 11.1646 11.3508 11.3508 11.6308 11.6308 11.7942 11.7942 13.2382 13.2382 13.4009 13.4009 15.4811 15.4811 17.7199 17.7199 17.8445 17.8445 18.2316 18.2316 18.5746 18.5746 19.5929 19.5929 19.7422 19.7423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 4564 PWs) bands (ev): -3.9508 -3.9508 -3.9377 -3.9377 -3.9239 -3.9239 -3.9094 -3.9094 -1.4545 -1.4545 -1.4271 -1.4271 -1.3877 -1.3877 -1.3770 -1.3770 -1.3239 -1.3239 -1.2940 -1.2940 5.1501 5.1501 5.3388 5.3388 7.1426 7.1426 7.7862 7.7862 8.3776 8.3776 8.4917 8.4917 8.6246 8.6246 8.7454 8.7454 8.8297 8.8297 9.0228 9.0228 9.1060 9.1060 9.2079 9.2079 9.7572 9.7572 9.9175 9.9175 10.0597 10.0597 10.1885 10.1885 10.7899 10.7899 10.8204 10.8204 10.8942 10.8942 11.0706 11.0706 11.3133 11.3133 11.3839 11.3839 11.6201 11.6201 11.8431 11.8431 13.3428 13.3428 13.7059 13.7059 15.7760 15.7760 15.8297 15.8297 17.6432 17.6432 17.9947 17.9947 18.7988 18.7988 19.4717 19.4717 20.5697 20.5697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 4568 PWs) bands (ev): -3.9519 -3.9519 -3.9344 -3.9344 -3.9272 -3.9272 -3.9078 -3.9078 -1.4539 -1.4539 -1.4273 -1.4273 -1.4008 -1.4008 -1.3553 -1.3553 -1.3280 -1.3280 -1.2985 -1.2985 4.6701 4.6701 5.5901 5.5901 6.7483 6.7483 8.0604 8.0604 8.2231 8.2231 8.3753 8.3753 8.6318 8.6318 8.7272 8.7272 8.8215 8.8215 9.0331 9.0331 9.1393 9.1393 9.3482 9.3482 9.9310 9.9310 10.1168 10.1168 10.2752 10.2752 10.3283 10.3283 10.8126 10.8126 10.8827 10.8827 11.0074 11.0074 11.2444 11.2444 11.3356 11.3356 11.6492 11.6492 11.8262 11.8262 12.2368 12.2368 13.3658 13.3658 13.6689 13.6689 14.9768 14.9768 15.9732 15.9732 16.5885 16.5885 17.2881 17.2881 17.8599 17.8599 19.1027 19.1027 20.2262 20.2262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 4577 PWs) bands (ev): -3.9502 -3.9502 -3.9396 -3.9396 -3.9215 -3.9215 -3.9093 -3.9093 -1.4519 -1.4519 -1.4274 -1.4274 -1.4047 -1.4047 -1.3496 -1.3496 -1.3269 -1.3269 -1.3016 -1.3016 4.1529 4.1529 6.0805 6.0805 6.7628 6.7628 7.8856 7.8856 8.1788 8.1788 8.2700 8.2700 8.4899 8.4899 8.6160 8.6160 8.8170 8.8170 8.9704 8.9704 9.3669 9.3669 9.8068 9.8068 9.9696 9.9696 10.1649 10.1649 10.3996 10.3996 10.5481 10.5481 10.7448 10.7448 10.8731 10.8731 11.0770 11.0770 11.3023 11.3023 11.4317 11.4317 11.6832 11.6832 11.9531 11.9531 12.2215 12.2215 13.2832 13.2832 13.5335 13.5335 14.5033 14.5033 16.1935 16.1935 16.6896 16.6896 17.8293 17.8293 18.3712 18.3712 19.0085 19.0085 19.3022 19.3022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 4571 PWs) bands (ev): -3.9508 -3.9508 -3.9395 -3.9395 -3.9211 -3.9211 -3.9085 -3.9085 -1.4551 -1.4551 -1.4264 -1.4264 -1.4005 -1.4005 -1.3503 -1.3503 -1.3258 -1.3258 -1.3030 -1.3030 3.8856 3.8856 6.3407 6.3407 6.6109 6.6109 7.8797 7.8797 8.0780 8.0780 8.1297 8.1297 8.4656 8.4656 8.5789 8.5789 8.6827 8.6827 8.8662 8.8662 9.4601 9.4601 9.9177 9.9177 10.2249 10.2249 10.2530 10.2530 10.5507 10.5507 10.6452 10.6452 10.8074 10.8074 10.8956 10.8956 11.2643 11.2643 11.3673 11.3673 11.6175 11.6175 11.9286 11.9286 12.2219 12.2219 12.3973 12.3973 13.4456 13.4456 13.7892 13.7892 14.1400 14.1400 15.0904 15.0904 16.8016 16.8016 17.0674 17.0674 17.7905 17.7905 18.7810 18.7810 19.2018 19.2018 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 4569 PWs) bands (ev): -3.9518 -3.9518 -3.9347 -3.9347 -3.9271 -3.9271 -3.9081 -3.9081 -1.4561 -1.4561 -1.4236 -1.4236 -1.3958 -1.3958 -1.3668 -1.3668 -1.3294 -1.3294 -1.2925 -1.2925 4.8220 4.8220 5.6516 5.6516 6.9941 6.9941 7.7868 7.7868 8.3106 8.3106 8.4459 8.4459 8.5475 8.5475 8.7410 8.7410 8.8418 8.8418 8.9520 8.9520 9.1346 9.1346 9.1967 9.1967 9.7511 9.7511 10.0729 10.0729 10.1744 10.1744 10.3107 10.3107 10.7494 10.7494 10.9255 10.9255 10.9874 10.9874 11.1473 11.1473 11.3294 11.3294 11.5488 11.5488 11.7383 11.7383 12.0671 12.0671 13.6388 13.6388 13.8764 13.8764 14.3028 14.3028 15.8988 15.8988 17.5627 17.5627 17.9467 17.9467 18.5897 18.5897 19.3603 19.3603 20.0878 20.0878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 4568 PWs) bands (ev): -3.9519 -3.9519 -3.9344 -3.9344 -3.9272 -3.9272 -3.9078 -3.9078 -1.4539 -1.4539 -1.4273 -1.4273 -1.4008 -1.4008 -1.3553 -1.3553 -1.3280 -1.3280 -1.2985 -1.2985 4.6701 4.6701 5.5901 5.5901 6.7483 6.7483 8.0603 8.0603 8.2231 8.2231 8.3753 8.3753 8.6318 8.6318 8.7272 8.7272 8.8215 8.8215 9.0331 9.0331 9.1394 9.1394 9.3482 9.3482 9.9310 9.9310 10.1168 10.1168 10.2752 10.2752 10.3283 10.3283 10.8126 10.8126 10.8827 10.8827 11.0074 11.0074 11.2444 11.2444 11.3356 11.3356 11.6492 11.6492 11.8262 11.8262 12.2368 12.2368 13.3658 13.3658 13.6689 13.6689 14.9768 14.9768 15.9732 15.9732 16.5885 16.5885 17.2881 17.2881 17.8599 17.8599 19.1027 19.1027 20.2262 20.2262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 4569 PWs) bands (ev): -3.9518 -3.9518 -3.9347 -3.9347 -3.9271 -3.9271 -3.9081 -3.9081 -1.4561 -1.4561 -1.4236 -1.4236 -1.3958 -1.3958 -1.3668 -1.3668 -1.3294 -1.3294 -1.2925 -1.2925 4.8220 4.8220 5.6516 5.6516 6.9941 6.9941 7.7868 7.7868 8.3105 8.3105 8.4459 8.4459 8.5475 8.5475 8.7410 8.7410 8.8418 8.8418 8.9520 8.9520 9.1346 9.1346 9.1967 9.1967 9.7511 9.7511 10.0729 10.0729 10.1744 10.1744 10.3107 10.3107 10.7494 10.7494 10.9255 10.9255 10.9874 10.9874 11.1473 11.1473 11.3294 11.3294 11.5488 11.5488 11.7383 11.7383 12.0671 12.0671 13.6388 13.6388 13.8764 13.8764 14.3028 14.3028 15.8988 15.8988 17.5627 17.5627 17.9467 17.9467 18.5897 18.5897 19.3603 19.3603 20.0878 20.0878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 4564 PWs) bands (ev): -3.9508 -3.9508 -3.9377 -3.9377 -3.9239 -3.9239 -3.9094 -3.9094 -1.4545 -1.4545 -1.4271 -1.4271 -1.3877 -1.3877 -1.3770 -1.3770 -1.3239 -1.3239 -1.2940 -1.2940 5.1501 5.1501 5.3388 5.3388 7.1425 7.1425 7.7862 7.7862 8.3776 8.3776 8.4917 8.4917 8.6246 8.6246 8.7454 8.7454 8.8297 8.8297 9.0228 9.0228 9.1060 9.1060 9.2079 9.2079 9.7572 9.7572 9.9175 9.9175 10.0597 10.0597 10.1885 10.1885 10.7899 10.7899 10.8204 10.8204 10.8942 10.8942 11.0706 11.0706 11.3133 11.3133 11.3838 11.3838 11.6201 11.6201 11.8431 11.8431 13.3428 13.3428 13.7059 13.7059 15.7760 15.7760 15.8297 15.8297 17.6432 17.6432 17.9947 17.9947 18.7988 18.7988 19.4717 19.4718 20.5698 20.5698 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 0.0000 0.0000 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 14.0123 ev ! total energy = -610.40437167 Ry Harris-Foulkes estimate = -610.40437167 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -17.26393615 Ry hartree contribution = 81.45854059 Ry xc contribution = -191.87188307 Ry ewald contribution = -482.72709266 Ry smearing contrib. (-TS) = -0.00000038 Ry convergence has been achieved in 10 iterations Writing output data file PbAu2.save init_run : 1.73s CPU 1.86s WALL ( 1 calls) electrons : 54.48s CPU 55.28s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.42s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 45.53s CPU 46.15s WALL ( 11 calls) sum_band : 7.59s CPU 7.71s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.28s CPU 1.34s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.12s WALL ( 437 calls) cegterg : 43.89s CPU 44.43s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.44s WALL ( 209 calls) addusdens : 0.98s CPU 0.98s WALL ( 11 calls) Called by *egterg: h_psi : 27.86s CPU 28.26s WALL ( 865 calls) s_psi : 2.14s CPU 2.12s WALL ( 865 calls) g_psi : 0.07s CPU 0.05s WALL ( 637 calls) cdiaghg : 10.68s CPU 10.77s WALL ( 827 calls) cegterg:over : 1.61s CPU 1.67s WALL ( 637 calls) cegterg:upda : 1.11s CPU 1.16s WALL ( 637 calls) cegterg:last : 0.49s CPU 0.53s WALL ( 225 calls) cdiaghg:chol : 0.64s CPU 0.65s WALL ( 827 calls) cdiaghg:inve : 0.46s CPU 0.44s WALL ( 827 calls) cdiaghg:para : 0.80s CPU 0.83s WALL ( 1654 calls) Called by h_psi: h_psi:vloc : 23.36s CPU 23.70s WALL ( 865 calls) h_psi:vnl : 4.40s CPU 4.46s WALL ( 865 calls) add_vuspsi : 2.50s CPU 2.51s WALL ( 865 calls) General routines calbec : 2.54s CPU 2.61s WALL ( 1074 calls) fft : 0.14s CPU 0.15s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 25.15s CPU 25.60s WALL ( 243164 calls) interpolate : 0.06s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 8.36s CPU 8.83s WALL ( 243587 calls) PWSCF : 0m59.54s CPU 1m 1.45s WALL This run was terminated on: 13:26:34 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=