Program PWSCF v.5.1.1 starts on 23Jul2015 at 11: 7: 1 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 30 17 5 1088 475 77 Max 32 18 6 1091 490 84 Sum 1457 845 249 52271 23093 3751 bravais-lattice index = 14 lattice parameter (alat) = 7.4972 a.u. unit-cell volume = 530.2764 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.497164 celldm(2)= 1.000000 celldm(3)= 1.258378 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.258378 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.794674 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /home/autes/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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Pb 14.00 207.20000 Pb( 1.00) 8 Sym. Ops. (no inversion) found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.1589347), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.3178695), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.1589347), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.3178695), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.1589347), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.3178695), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.1589347), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.3178695), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.1589347), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.3178695), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.1589347), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.3178695), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.1589347), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.3178695), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.1589347), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.3178695), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.1589347), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.3178695), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.1589347), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.3178695), wk = 0.0111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0055556 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0111111 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0222222 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0444444 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0222222 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0444444 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0444444 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0111111 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0222222 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0222222 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0222222 k( 14) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0444444 k( 15) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0444444 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0444444 k( 17) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0888889 k( 18) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0888889 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0222222 k( 20) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0444444 k( 21) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0444444 k( 22) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0222222 k( 23) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0444444 k( 24) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0444444 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0222222 k( 26) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0444444 k( 27) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0444444 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 29) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 30) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 52271 G-vectors FFT dimensions: ( 45, 45, 60) Smooth grid: 23093 G-vectors FFT dimensions: ( 36, 36, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 134, 48) NL pseudopotentials 0.10 Mb ( 67, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1089) G-vector shells 0.00 Mb ( 543) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 134, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.99794, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 62.3 secs per-process dynamical memory: 31.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 70.7 secs total energy = -334.46765000 Ry Harris-Foulkes estimate = -335.15726147 Ry estimated scf accuracy < 1.54123369 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.85E-03, avg # of iterations = 3.0 total cpu time spent up to now is 76.1 secs total energy = -334.82668083 Ry Harris-Foulkes estimate = -334.85855216 Ry estimated scf accuracy < 0.10574117 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 2.9 total cpu time spent up to now is 80.9 secs total energy = -334.83552035 Ry Harris-Foulkes estimate = -334.84077013 Ry estimated scf accuracy < 0.02054058 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.14E-05, avg # of iterations = 3.4 total cpu time spent up to now is 86.6 secs total energy = -334.83759380 Ry Harris-Foulkes estimate = -334.84202972 Ry estimated scf accuracy < 0.00965834 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-05, avg # of iterations = 3.4 total cpu time spent up to now is 91.5 secs total energy = -334.83953181 Ry Harris-Foulkes estimate = -334.84058024 Ry estimated scf accuracy < 0.00199463 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.99E-06, avg # of iterations = 3.1 total cpu time spent up to now is 96.7 secs total energy = -334.84022659 Ry Harris-Foulkes estimate = -334.84048298 Ry estimated scf accuracy < 0.00094684 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 1.1 total cpu time spent up to now is 100.3 secs total energy = -334.84022897 Ry Harris-Foulkes estimate = -334.84028702 Ry estimated scf accuracy < 0.00017457 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 3.9 total cpu time spent up to now is 105.8 secs total energy = -334.84029593 Ry Harris-Foulkes estimate = -334.84030243 Ry estimated scf accuracy < 0.00002111 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.0 total cpu time spent up to now is 109.7 secs total energy = -334.84029830 Ry Harris-Foulkes estimate = -334.84029840 Ry estimated scf accuracy < 0.00000247 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.18E-09, avg # of iterations = 3.9 total cpu time spent up to now is 115.2 secs total energy = -334.84029916 Ry Harris-Foulkes estimate = -334.84029905 Ry estimated scf accuracy < 0.00000044 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.2 total cpu time spent up to now is 120.6 secs total energy = -334.84029881 Ry Harris-Foulkes estimate = -334.84029946 Ry estimated scf accuracy < 0.00000238 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 125.7 secs total energy = -334.84029900 Ry Harris-Foulkes estimate = -334.84029902 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.77E-10, avg # of iterations = 1.5 total cpu time spent up to now is 129.5 secs total energy = -334.84029898 Ry Harris-Foulkes estimate = -334.84029900 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 2.9 total cpu time spent up to now is 134.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2873 PWs) bands (ev): -9.6935 -9.6935 -9.3356 -9.3356 -8.4302 -8.4302 -8.4300 -8.4300 -8.3737 -8.3737 -7.5169 -7.5169 -6.0112 -6.0112 -5.8798 -5.8798 -5.8720 -5.8720 -5.8582 -5.8582 -5.7343 -5.7343 -4.9386 -4.9386 1.7232 1.7232 2.2776 2.2776 4.2565 4.2565 4.6415 4.6415 6.9642 6.9642 7.0897 7.0897 7.1757 7.1757 8.8915 8.8915 11.1152 11.1152 13.2780 13.2780 14.1970 14.1970 15.0167 15.0167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1589 ( 2881 PWs) bands (ev): -9.6858 -9.6858 -9.3319 -9.3319 -8.4269 -8.4269 -8.4231 -8.4231 -8.3766 -8.3766 -7.5265 -7.5265 -5.9996 -5.9996 -5.8782 -5.8782 -5.8707 -5.8707 -5.8559 -5.8559 -5.7525 -5.7525 -4.9361 -4.9361 0.9264 0.9264 3.3259 3.3259 4.3157 4.3157 4.6925 4.6925 6.9469 6.9469 7.0764 7.0764 7.1698 7.1698 8.6553 8.6553 10.8324 10.8324 12.9540 12.9540 13.7985 13.7985 14.2564 14.2564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3179 ( 2908 PWs) bands (ev): -9.6733 -9.6733 -9.3260 -9.3260 -8.4217 -8.4217 -8.4073 -8.4073 -8.3854 -8.3854 -7.5421 -7.5421 -5.9788 -5.9788 -5.8691 -5.8691 -5.8686 -5.8686 -5.8521 -5.8521 -5.7906 -5.7906 -4.9321 -4.9321 0.3604 0.3604 4.3773 4.3773 4.4835 4.4835 4.7782 4.7782 6.9042 6.9042 7.0553 7.0553 7.1585 7.1585 8.0332 8.0332 10.6513 10.6513 12.5377 12.5377 13.0612 13.0612 13.5753 13.5753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2885 PWs) bands (ev): -9.6523 -9.6523 -9.3361 -9.3361 -8.4313 -8.4313 -8.4215 -8.4215 -8.3272 -8.3272 -7.5472 -7.5472 -5.9926 -5.9926 -5.8814 -5.8814 -5.8555 -5.8555 -5.8466 -5.8466 -5.7222 -5.7222 -4.9895 -4.9895 1.5993 1.5993 2.2771 2.2771 4.3942 4.3942 4.7712 4.7712 6.5005 6.5005 6.9137 6.9137 7.0357 7.0357 8.8697 8.8697 11.7570 11.7570 12.7704 12.7704 13.9853 13.9853 14.7616 14.7616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1589 ( 2887 PWs) bands (ev): -9.6483 -9.6483 -9.3328 -9.3328 -8.4301 -8.4301 -8.4170 -8.4170 -8.3274 -8.3274 -7.5503 -7.5503 -5.9842 -5.9842 -5.8873 -5.8873 -5.8564 -5.8564 -5.8376 -5.8376 -5.7324 -5.7324 -4.9860 -4.9860 0.9878 0.9878 3.0016 3.0016 4.4440 4.4440 4.8052 4.8052 6.5497 6.5497 6.9090 6.9090 7.0713 7.0713 8.6729 8.6729 11.4155 11.4155 12.3106 12.3106 13.9058 13.9058 14.4815 14.4815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3179 ( 2882 PWs) bands (ev): -9.6420 -9.6420 -9.3273 -9.3273 -8.4232 -8.4232 -8.4151 -8.4151 -8.3272 -8.3272 -7.5552 -7.5552 -5.9686 -5.9686 -5.8942 -5.8942 -5.8602 -5.8602 -5.8252 -5.8252 -5.7488 -5.7488 -4.9803 -4.9803 0.4906 0.4906 3.7808 3.7808 4.4285 4.4285 4.8300 4.8300 6.6658 6.6658 6.8940 6.8940 7.3408 7.3408 8.1147 8.1147 11.0385 11.0385 11.7881 11.7881 13.3261 13.3261 14.5459 14.5459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2866 PWs) bands (ev): -9.5574 -9.5574 -9.3694 -9.3694 -8.4224 -8.4224 -8.4082 -8.4082 -8.1616 -8.1616 -7.6659 -7.6659 -5.9525 -5.9525 -5.8921 -5.8921 -5.8247 -5.8247 -5.8135 -5.8135 -5.6408 -5.6408 -5.1592 -5.1592 1.4700 1.4700 2.0781 2.0781 4.8098 4.8098 5.1824 5.1824 6.0626 6.0626 6.4333 6.4333 6.6911 6.6911 8.2645 8.2645 12.0455 12.0455 12.5153 12.5153 14.1581 14.1581 14.9756 14.9756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1589 ( 2887 PWs) bands (ev): -9.5594 -9.5594 -9.3692 -9.3692 -8.4251 -8.4251 -8.4098 -8.4098 -8.1535 -8.1535 -7.6586 -7.6586 -5.9548 -5.9548 -5.9039 -5.9039 -5.8142 -5.8142 -5.8065 -5.8065 -5.6379 -5.6379 -5.1532 -5.1532 1.1826 1.1826 2.3354 2.3354 4.6963 4.6963 5.1627 5.1627 6.0834 6.0834 6.4313 6.4313 6.9314 6.9314 8.2284 8.2284 11.6972 11.6972 12.4661 12.4661 14.2642 14.2642 14.6793 14.6793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3179 ( 2878 PWs) bands (ev): -9.5626 -9.5626 -9.3688 -9.3688 -8.4254 -8.4254 -8.4165 -8.4165 -8.1402 -8.1402 -7.6466 -7.6466 -5.9551 -5.9551 -5.9227 -5.9227 -5.8073 -5.8073 -5.7888 -5.7888 -5.6322 -5.6322 -5.1437 -5.1437 0.8759 0.8759 2.6235 2.6235 4.4792 4.4792 5.1808 5.1808 6.0306 6.0306 6.4113 6.4113 7.5397 7.5397 8.0388 8.0388 11.2144 11.2144 12.3142 12.3142 14.0295 14.0295 14.9417 14.9417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2872 PWs) bands (ev): -9.4527 -9.4527 -9.4527 -9.4527 -8.4111 -8.4111 -8.4111 -8.4111 -7.8951 -7.8951 -7.8951 -7.8951 -5.9172 -5.9172 -5.9172 -5.9172 -5.8070 -5.8070 -5.8070 -5.8070 -5.4186 -5.4186 -5.4186 -5.4186 1.6658 1.6658 1.6658 1.6658 5.4556 5.4556 5.4556 5.4556 5.8089 5.8089 5.8089 5.8089 7.1897 7.1897 7.1897 7.1897 12.2150 12.2150 12.2150 12.2150 14.8881 14.8881 14.8881 14.8881 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1589 ( 2886 PWs) bands (ev): -9.4559 -9.4559 -9.4559 -9.4559 -8.4153 -8.4153 -8.4153 -8.4153 -7.8835 -7.8835 -7.8835 -7.8835 -5.9287 -5.9287 -5.9287 -5.9287 -5.7934 -5.7934 -5.7934 -5.7934 -5.4115 -5.4115 -5.4115 -5.4115 1.6313 1.6313 1.6313 1.6313 5.2892 5.2892 5.2892 5.2892 5.7879 5.7879 5.7879 5.7879 7.4553 7.4553 7.4553 7.4553 12.1019 12.1019 12.1019 12.1019 14.8751 14.8751 14.8751 14.8751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3179 ( 2886 PWs) bands (ev): -9.4610 -9.4610 -9.4610 -9.4610 -8.4217 -8.4217 -8.4217 -8.4217 -7.8650 -7.8650 -7.8650 -7.8650 -5.9435 -5.9435 -5.9435 -5.9435 -5.7751 -5.7751 -5.7751 -5.7751 -5.4000 -5.4000 -5.4000 -5.4000 1.5741 1.5741 1.5741 1.5741 5.0689 5.0689 5.0689 5.0689 5.7911 5.7911 5.7911 5.7911 7.7969 7.7969 7.7969 7.7969 11.9297 11.9297 11.9297 11.9297 14.8368 14.8368 14.8368 14.8368 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2873 PWs) bands (ev): -9.6218 -9.6218 -9.3321 -9.3321 -8.4274 -8.4274 -8.4120 -8.4120 -8.2906 -8.2906 -7.5633 -7.5633 -5.9757 -5.9757 -5.8780 -5.8780 -5.8496 -5.8496 -5.8267 -5.8267 -5.7093 -5.7093 -5.0285 -5.0285 1.4377 1.4377 2.2087 2.2087 4.3886 4.3886 5.1018 5.1018 6.1748 6.1748 6.4812 6.4812 7.3739 7.3739 8.7789 8.7789 12.1267 12.1267 12.7605 12.7605 13.2504 13.2504 14.3566 14.3566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1589 ( 2877 PWs) bands (ev): -9.6203 -9.6203 -9.3291 -9.3291 -8.4261 -8.4261 -8.4087 -8.4087 -8.2916 -8.2916 -7.5622 -7.5622 -5.9695 -5.9695 -5.8837 -5.8837 -5.8511 -5.8511 -5.8211 -5.8211 -5.7123 -5.7123 -5.0226 -5.0226 0.9959 0.9959 2.6932 2.6932 4.3251 4.3251 5.1470 5.1470 6.3298 6.3298 6.5504 6.5504 7.3766 7.3766 8.5705 8.5705 11.7154 11.7154 12.3945 12.3945 13.0666 13.0666 14.6143 14.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3179 ( 2883 PWs) bands (ev): -9.6180 -9.6180 -9.3242 -9.3242 -8.4220 -8.4220 -8.4053 -8.4053 -8.2933 -8.2933 -7.5602 -7.5602 -5.9574 -5.9574 -5.8887 -5.8887 -5.8605 -5.8605 -5.8149 -5.8149 -5.7131 -5.7131 -5.0133 -5.0133 0.5797 0.5797 3.2740 3.2740 4.1128 4.1128 5.2425 5.2425 6.2551 6.2551 7.1752 7.1752 7.3831 7.3831 8.0623 8.0623 11.0974 11.0974 12.0310 12.0310 12.9076 12.9076 14.9704 14.9704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2875 PWs) bands (ev): -9.5513 -9.5513 -9.3545 -9.3545 -8.4140 -8.4140 -8.3961 -8.3961 -8.1472 -8.1472 -7.6457 -7.6457 -5.9376 -5.9376 -5.8800 -5.8800 -5.8155 -5.8155 -5.8025 -5.8025 -5.6271 -5.6271 -5.1692 -5.1692 1.2364 1.2364 1.8624 1.8624 4.6700 4.6700 5.6977 5.6977 5.8894 5.8894 6.1756 6.1756 7.2599 7.2599 8.1996 8.1996 11.8897 11.8897 12.2957 12.2957 13.5834 13.5834 14.6350 14.6350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1589 ( 2887 PWs) bands (ev): -9.5532 -9.5532 -9.3543 -9.3543 -8.4154 -8.4154 -8.3975 -8.3975 -8.1433 -8.1433 -7.6385 -7.6385 -5.9387 -5.9387 -5.8877 -5.8877 -5.8151 -5.8151 -5.7968 -5.7968 -5.6186 -5.6186 -5.1579 -5.1579 1.0572 1.0572 2.0364 2.0364 4.3944 4.3944 5.6515 5.6515 5.8981 5.8981 6.5727 6.5727 7.2711 7.2711 8.0936 8.0936 11.6927 11.6927 12.3479 12.3479 13.3463 13.3463 14.7131 14.7131 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3179 ( 2886 PWs) bands (ev): -9.5562 -9.5562 -9.3542 -9.3542 -8.4166 -8.4166 -8.4007 -8.4007 -8.1369 -8.1369 -7.6268 -7.6268 -5.9386 -5.9386 -5.9016 -5.9016 -5.8151 -5.8151 -5.7876 -5.7876 -5.6042 -5.6042 -5.1400 -5.1400 0.8390 0.8390 2.2702 2.2702 4.0656 4.0656 5.5715 5.5715 5.8773 5.8773 7.0756 7.0756 7.4069 7.4069 7.8702 7.8702 11.3090 11.3090 12.5132 12.5132 13.2172 13.2172 14.7550 14.7550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2884 PWs) bands (ev): -9.4979 -9.4979 -9.3933 -9.3933 -8.4068 -8.4068 -8.3931 -8.3931 -7.9829 -7.9829 -7.7641 -7.7641 -5.9135 -5.9135 -5.8900 -5.8900 -5.8047 -5.8047 -5.7900 -5.7900 -5.4511 -5.4511 -5.3678 -5.3678 1.3852 1.3852 1.3990 1.3990 5.1547 5.1547 5.3336 5.3336 6.2554 6.2554 6.3279 6.3279 7.2280 7.2280 7.3510 7.3510 11.8533 11.8533 11.8987 11.8988 13.9971 13.9971 15.1441 15.1441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1589 ( 2878 PWs) bands (ev): -9.4997 -9.4997 -9.3963 -9.3963 -8.4079 -8.4079 -8.3986 -8.3986 -7.9765 -7.9765 -7.7546 -7.7546 -5.9184 -5.9184 -5.9020 -5.9020 -5.7937 -5.7937 -5.7866 -5.7866 -5.4461 -5.4461 -5.3473 -5.3473 1.3785 1.3785 1.3919 1.3919 4.8729 4.8729 5.0851 5.0851 6.4193 6.4194 6.4366 6.4366 7.3720 7.3720 7.4718 7.4718 11.8910 11.8910 11.9030 11.9030 13.9327 13.9327 14.6915 14.6915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3179 ( 2890 PWs) bands (ev): -9.5026 -9.5026 -9.4013 -9.4013 -8.4095 -8.4095 -8.4071 -8.4071 -7.9661 -7.9661 -7.7396 -7.7396 -5.9252 -5.9252 -5.9191 -5.9191 -5.7822 -5.7822 -5.7770 -5.7770 -5.4378 -5.4378 -5.3154 -5.3154 1.3663 1.3663 1.3791 1.3791 4.5574 4.5574 4.7958 4.7958 6.4808 6.4808 6.5771 6.5771 7.5565 7.5565 7.6596 7.6596 11.9901 11.9901 12.0437 12.0437 13.8653 13.8653 14.2815 14.2815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2904 PWs) bands (ev): -9.5214 -9.5214 -9.3635 -9.3635 -8.3884 -8.3884 -8.3769 -8.3769 -8.0532 -8.0532 -7.6540 -7.6540 -5.8972 -5.8972 -5.8630 -5.8630 -5.7848 -5.7848 -5.7792 -5.7792 -5.5648 -5.5648 -5.2303 -5.2303 0.8637 0.8637 1.3120 1.3120 4.8299 4.8299 5.6380 5.6380 6.2642 6.2642 6.6286 6.6286 7.6139 7.6139 7.8767 7.8767 11.0835 11.0835 11.4089 11.4089 13.7120 13.7120 14.5863 14.5863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1589 ( 2884 PWs) bands (ev): -9.5227 -9.5227 -9.3638 -9.3638 -8.3924 -8.3924 -8.3758 -8.3758 -8.0534 -8.0533 -7.6492 -7.6492 -5.8993 -5.8993 -5.8611 -5.8611 -5.7985 -5.7985 -5.7806 -5.7806 -5.5446 -5.5446 -5.2084 -5.2084 0.8186 0.8186 1.3885 1.3885 4.4695 4.4695 5.4943 5.4943 6.5586 6.5586 6.7764 6.7764 7.6028 7.6028 7.6986 7.6986 11.3359 11.3359 11.5348 11.5348 13.4967 13.4967 14.6161 14.6161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3179 ( 2884 PWs) bands (ev): -9.5247 -9.5247 -9.3643 -9.3643 -8.3985 -8.3985 -8.3745 -8.3745 -8.0536 -8.0536 -7.6416 -7.6416 -5.9027 -5.9027 -5.8581 -5.8581 -5.8164 -5.8164 -5.7835 -5.7835 -5.5140 -5.5140 -5.1743 -5.1743 0.7543 0.7543 1.5094 1.5094 4.0717 4.0717 5.3008 5.3008 6.6991 6.6991 7.0046 7.0046 7.4802 7.4802 7.6298 7.6298 11.6132 11.6132 12.3022 12.3022 13.0859 13.0859 14.3830 14.3830 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2918 PWs) bands (ev): -9.4911 -9.4911 -9.3922 -9.3922 -8.3755 -8.3755 -8.3735 -8.3735 -7.9397 -7.9397 -7.7102 -7.7102 -5.8725 -5.8725 -5.8664 -5.8664 -5.7738 -5.7738 -5.7572 -5.7572 -5.4502 -5.4502 -5.3381 -5.3381 0.8453 0.8453 0.8677 0.8677 5.1720 5.1720 5.2968 5.2968 6.8772 6.8772 7.0263 7.0263 7.4280 7.4280 7.5454 7.5454 10.7282 10.7282 10.8478 10.8478 13.9817 13.9817 14.5221 14.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1589 ( 2898 PWs) bands (ev): -9.4914 -9.4914 -9.3933 -9.3933 -8.3798 -8.3798 -8.3734 -8.3734 -7.9400 -7.9400 -7.7077 -7.7077 -5.8756 -5.8756 -5.8640 -5.8640 -5.7801 -5.7801 -5.7704 -5.7704 -5.4303 -5.4303 -5.3057 -5.3057 0.8654 0.8654 0.8882 0.8882 4.9124 4.9124 5.0738 5.0738 7.0192 7.0192 7.0676 7.0676 7.3913 7.3913 7.5016 7.5016 11.0605 11.0605 11.1415 11.1415 13.9064 13.9064 14.4352 14.4352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3179 ( 2884 PWs) bands (ev): -9.4919 -9.4919 -9.3950 -9.3950 -8.3866 -8.3866 -8.3735 -8.3735 -7.9404 -7.9404 -7.7036 -7.7036 -5.8815 -5.8815 -5.8603 -5.8603 -5.7888 -5.7888 -5.7868 -5.7868 -5.3992 -5.3992 -5.2573 -5.2573 0.8990 0.8990 0.9225 0.9225 4.5842 4.5842 4.7799 4.7799 6.9960 6.9960 7.1097 7.1097 7.3873 7.3874 7.4424 7.4424 11.9559 11.9559 12.0054 12.0054 13.4005 13.4005 13.7940 13.7940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2904 PWs) bands (ev): -9.4437 -9.4437 -9.4437 -9.4437 -8.3641 -8.3641 -8.3641 -8.3641 -7.7951 -7.7951 -7.7951 -7.7951 -5.8588 -5.8588 -5.8588 -5.8588 -5.7392 -5.7392 -5.7392 -5.7392 -5.3854 -5.3854 -5.3854 -5.3854 0.5952 0.5952 0.5952 0.5952 5.2899 5.2899 5.2899 5.2899 7.2090 7.2090 7.2090 7.2090 7.7332 7.7332 7.7332 7.7332 10.0749 10.0749 10.0749 10.0749 14.2129 14.2129 14.2129 14.2129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1589 ( 2892 PWs) bands (ev): -9.4435 -9.4435 -9.4435 -9.4435 -8.3661 -8.3661 -8.3661 -8.3661 -7.7970 -7.7970 -7.7970 -7.7970 -5.8550 -5.8550 -5.8550 -5.8550 -5.7593 -5.7593 -5.7593 -5.7593 -5.3507 -5.3507 -5.3507 -5.3507 0.6216 0.6216 0.6216 0.6216 5.1200 5.1200 5.1200 5.1200 7.0076 7.0076 7.0076 7.0076 7.7325 7.7325 7.7325 7.7325 10.6020 10.6020 10.6020 10.6020 14.3603 14.3603 14.3603 14.3603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3179 ( 2884 PWs) bands (ev): -9.4432 -9.4432 -9.4432 -9.4432 -8.3694 -8.3694 -8.3694 -8.3694 -7.8000 -7.8000 -7.8000 -7.8000 -5.8451 -5.8451 -5.8451 -5.8451 -5.7903 -5.7903 -5.7903 -5.7903 -5.2998 -5.2998 -5.2998 -5.2998 0.6659 0.6659 0.6659 0.6659 4.8800 4.8800 4.8800 4.8800 6.7021 6.7021 6.7021 6.7021 7.7313 7.7313 7.7313 7.7313 11.8162 11.8162 11.8162 11.8162 13.9757 13.9757 13.9757 13.9757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.7262 ev ! total energy = -334.84029900 Ry Harris-Foulkes estimate = -334.84029900 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -113.18837150 Ry hartree contribution = 85.07443165 Ry xc contribution = -79.62145640 Ry ewald contribution = -227.10490274 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file PbO.save init_run : 5.09s CPU 23.63s WALL ( 1 calls) electrons : 68.42s CPU 71.99s WALL ( 1 calls) Called by init_run: wfcinit : 1.35s CPU 2.82s WALL ( 1 calls) potinit : 0.40s CPU 2.66s WALL ( 1 calls) Called by electrons: c_bands : 57.49s CPU 58.16s WALL ( 14 calls) sum_band : 8.28s CPU 8.98s WALL ( 14 calls) v_of_rho : 0.25s CPU 1.50s WALL ( 15 calls) v_h : 0.01s CPU 0.05s WALL ( 15 calls) v_xc : 0.23s CPU 0.74s WALL ( 15 calls) newd : 2.01s CPU 2.40s WALL ( 15 calls) mix_rho : 0.32s CPU 1.63s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.15s WALL ( 870 calls) cegterg : 55.21s CPU 55.51s WALL ( 420 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.94s WALL ( 420 calls) addusdens : 0.59s CPU 0.67s WALL ( 14 calls) Called by *egterg: h_psi : 27.35s CPU 28.78s WALL ( 1641 calls) s_psi : 2.79s CPU 2.86s WALL ( 1641 calls) g_psi : 0.06s CPU 0.14s WALL ( 1191 calls) cdiaghg : 14.77s CPU 14.86s WALL ( 1611 calls) cegterg:over : 4.62s CPU 4.23s WALL ( 1191 calls) cegterg:upda : 0.38s CPU 0.75s WALL ( 1191 calls) cegterg:last : 0.22s CPU 0.39s WALL ( 420 calls) Called by h_psi: h_psi:vloc : 21.62s CPU 22.23s WALL ( 1641 calls) h_psi:vnl : 5.70s CPU 6.48s WALL ( 1641 calls) add_vuspsi : 1.60s CPU 2.20s WALL ( 1641 calls) General routines calbec : 5.73s CPU 5.47s WALL ( 2061 calls) fft : 0.87s CPU 2.23s WALL ( 449 calls) ffts : 0.04s CPU 0.22s WALL ( 116 calls) fftw : 24.73s CPU 25.08s WALL ( 236708 calls) interpolate : 0.16s CPU 0.35s WALL ( 116 calls) Parallel routines fft_scatter : 18.16s CPU 18.11s WALL ( 237273 calls) PWSCF : 1m19.72s CPU 2m18.84s WALL This run was terminated on: 11: 9:16 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=