Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 4:53 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 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 26 23 7 556 460 75 Max 27 24 8 560 476 79 Sum 967 859 253 20107 16865 2741 bravais-lattice index = 14 lattice parameter (alat) = 8.1835 a.u. unit-cell volume = 387.5305 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 8.183523 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 20107 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 16865 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 122, 28) NL pseudopotentials 0.04 Mb ( 61, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 557) G-vector shells 0.00 Mb ( 201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 122, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 19.99889, renormalised to 20.00000 Starting wfc are 26 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 19.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.85E-04, avg # of iterations = 1.2 total cpu time spent up to now is 4.5 secs total energy = -155.85908875 Ry Harris-Foulkes estimate = -155.94221873 Ry estimated scf accuracy < 0.11503078 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 2.1 total cpu time spent up to now is 5.8 secs total energy = -155.88707103 Ry Harris-Foulkes estimate = -155.93395426 Ry estimated scf accuracy < 0.09012639 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-04, avg # of iterations = 2.0 total cpu time spent up to now is 6.9 secs total energy = -155.90706029 Ry Harris-Foulkes estimate = -155.90718009 Ry estimated scf accuracy < 0.00069164 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-06, avg # of iterations = 3.6 total cpu time spent up to now is 8.7 secs total energy = -155.90727535 Ry Harris-Foulkes estimate = -155.90727796 Ry estimated scf accuracy < 0.00001036 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-08, avg # of iterations = 2.0 total cpu time spent up to now is 9.9 secs total energy = -155.90727734 Ry Harris-Foulkes estimate = -155.90727696 Ry estimated scf accuracy < 0.00000055 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 2.0 total cpu time spent up to now is 11.2 secs total energy = -155.90727745 Ry Harris-Foulkes estimate = -155.90727744 Ry estimated scf accuracy < 0.00000009 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-10, avg # of iterations = 2.0 total cpu time spent up to now is 12.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2085 PWs) bands (ev): -10.0445 -10.0445 -10.0445 -10.0445 -7.4886 -7.4886 -7.4873 -7.4873 -7.4873 -7.4873 -5.4807 -5.4807 1.8925 1.8925 5.7504 5.7504 6.4210 6.4210 6.4210 6.4210 11.2001 11.2001 13.5797 13.5797 13.5797 13.5797 14.6377 14.6377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2106 PWs) bands (ev): -10.0449 -10.0449 -10.0424 -10.0424 -7.4920 -7.4920 -7.4844 -7.4844 -7.4844 -7.4844 -5.3310 -5.3310 1.3885 1.3885 5.9046 5.9046 6.4615 6.4615 6.6888 6.6888 10.5066 10.5066 12.2235 12.2235 12.6165 12.6165 14.5099 14.5100 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2112 PWs) bands (ev): -10.0460 -10.0460 -10.0378 -10.0378 -7.5025 -7.5025 -7.4779 -7.4779 -7.4753 -7.4753 -4.9368 -4.9368 0.3670 0.3670 6.1751 6.1751 6.5789 6.5789 7.2542 7.2542 9.3018 9.3018 10.6464 10.6464 11.3028 11.3028 14.9172 14.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2108 PWs) bands (ev): -10.0469 -10.0469 -10.0342 -10.0342 -7.5110 -7.5110 -7.4725 -7.4725 -7.4681 -7.4681 -4.5262 -4.5262 -0.4521 -0.4521 6.4498 6.4498 6.7101 6.7101 7.7743 7.7743 8.3765 8.3765 9.6616 9.6616 10.4939 10.4939 16.2232 16.2232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2106 PWs) bands (ev): -10.0449 -10.0449 -10.0424 -10.0424 -7.4920 -7.4920 -7.4844 -7.4844 -7.4844 -7.4844 -5.3310 -5.3310 1.3885 1.3885 5.9046 5.9046 6.4615 6.4615 6.6888 6.6888 10.5066 10.5066 12.2235 12.2235 12.6165 12.6165 14.5099 14.5099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2097 PWs) bands (ev): -10.0443 -10.0443 -10.0431 -10.0431 -7.4955 -7.4955 -7.4882 -7.4882 -7.4798 -7.4798 -5.2764 -5.2764 1.3431 1.3431 5.6302 5.6302 6.1449 6.1449 7.1795 7.1795 10.0129 10.0129 12.3216 12.3216 13.2715 13.2715 13.5939 13.5939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2097 PWs) bands (ev): -10.0457 -10.0457 -10.0401 -10.0401 -7.5084 -7.5084 -7.4867 -7.4867 -7.4713 -7.4713 -4.9528 -4.9528 0.6782 0.6782 5.5624 5.5624 6.0320 6.0320 7.1459 7.1459 9.5600 9.5600 11.5915 11.5915 12.4576 12.4576 13.7578 13.7578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2109 PWs) bands (ev): -10.0470 -10.0470 -10.0368 -10.0368 -7.5182 -7.5182 -7.4829 -7.4829 -7.4656 -7.4656 -4.5252 -4.5252 -0.1245 -0.1245 5.6626 5.6626 5.9719 5.9719 6.8117 6.8117 9.5475 9.5475 10.8330 10.8330 11.6120 11.6120 14.7115 14.7115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2101 PWs) bands (ev): -10.0472 -10.0472 -10.0357 -10.0357 -7.5184 -7.5184 -7.4810 -7.4810 -7.4657 -7.4657 -4.3641 -4.3641 -0.4188 -0.4188 5.3291 5.3291 6.2877 6.2877 7.1883 7.1883 9.0831 9.0831 10.3348 10.3348 11.6118 11.6118 16.1772 16.1772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2107 PWs) bands (ev): -10.0462 -10.0462 -10.0374 -10.0374 -7.5090 -7.5090 -7.4838 -7.4838 -7.4703 -7.4703 -4.6692 -4.6692 0.0576 0.0576 5.1981 5.1981 6.6682 6.6682 7.7249 7.7249 8.7330 8.7330 10.2406 10.2406 12.0950 12.0950 15.3720 15.3720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2095 PWs) bands (ev): -10.0451 -10.0451 -10.0405 -10.0405 -7.4972 -7.4972 -7.4866 -7.4866 -7.4771 -7.4771 -5.0936 -5.0936 0.8386 0.8386 5.5156 5.5156 6.6228 6.6228 7.3254 7.3254 9.5407 9.5407 11.0239 11.0239 12.4861 12.4861 14.8739 14.8739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2112 PWs) bands (ev): -10.0460 -10.0460 -10.0378 -10.0378 -7.5025 -7.5025 -7.4779 -7.4779 -7.4753 -7.4753 -4.9368 -4.9368 0.3670 0.3670 6.1751 6.1751 6.5789 6.5789 7.2542 7.2542 9.3018 9.3018 10.6464 10.6464 11.3028 11.3028 14.9172 14.9172 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2097 PWs) bands (ev): -10.0457 -10.0457 -10.0401 -10.0401 -7.5084 -7.5084 -7.4867 -7.4867 -7.4713 -7.4713 -4.9528 -4.9528 0.6782 0.6782 5.5624 5.5624 6.0320 6.0320 7.1459 7.1459 9.5600 9.5600 11.5915 11.5915 12.4576 12.4576 13.7578 13.7578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2097 PWs) bands (ev): -10.0483 -10.0483 -10.0399 -10.0399 -7.5354 -7.5354 -7.4890 -7.4890 -7.4605 -7.4605 -4.7154 -4.7154 0.7288 0.7288 5.0496 5.0496 5.5721 5.5721 5.8149 5.8149 10.8298 10.8298 12.4968 12.4968 12.5446 12.5446 13.5868 13.5868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2117 PWs) bands (ev): -10.0510 -10.0510 -10.0382 -10.0382 -7.5533 -7.5533 -7.4882 -7.4882 -7.4543 -7.4543 -4.3591 -4.3591 0.3910 0.3910 4.5060 4.5060 5.1223 5.1223 5.6036 5.6036 11.3693 11.3693 12.3075 12.3075 12.8169 12.8169 13.6257 13.6257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2112 PWs) bands (ev): -10.0503 -10.0503 -10.0375 -10.0375 -7.5495 -7.5495 -7.4866 -7.4866 -7.4574 -7.4574 -4.1514 -4.1514 -0.0042 -0.0042 3.9584 3.9584 5.4691 5.4691 6.0726 6.0726 10.6633 10.6633 11.8074 11.8074 13.0998 13.0998 14.4609 14.4609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2115 PWs) bands (ev): -10.0476 -10.0476 -10.0378 -10.0378 -7.5285 -7.5285 -7.4868 -7.4868 -7.4649 -7.4649 -4.3077 -4.3077 -0.1069 -0.1069 4.2031 4.2031 6.1231 6.1231 6.8853 6.8853 9.6356 9.6356 10.8359 10.8359 12.8384 12.8384 16.3770 16.3770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2107 PWs) bands (ev): -10.0462 -10.0462 -10.0374 -10.0374 -7.5090 -7.5090 -7.4838 -7.4838 -7.4703 -7.4703 -4.6692 -4.6692 0.0576 0.0576 5.1981 5.1981 6.6682 6.6682 7.7249 7.7249 8.7330 8.7330 10.2406 10.2406 12.0950 12.0950 15.3720 15.3720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2108 PWs) bands (ev): -10.0469 -10.0469 -10.0342 -10.0342 -7.5110 -7.5110 -7.4725 -7.4725 -7.4681 -7.4681 -4.5262 -4.5262 -0.4521 -0.4521 6.4498 6.4498 6.7101 6.7101 7.7743 7.7743 8.3765 8.3765 9.6616 9.6616 10.4939 10.4939 16.2232 16.2232 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2109 PWs) bands (ev): -10.0470 -10.0470 -10.0368 -10.0368 -7.5182 -7.5182 -7.4829 -7.4829 -7.4656 -7.4656 -4.5252 -4.5252 -0.1245 -0.1245 5.6626 5.6626 5.9719 5.9719 6.8117 6.8117 9.5475 9.5475 10.8330 10.8330 11.6120 11.6120 14.7115 14.7115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2117 PWs) bands (ev): -10.0510 -10.0510 -10.0382 -10.0382 -7.5533 -7.5533 -7.4882 -7.4882 -7.4543 -7.4543 -4.3591 -4.3591 0.3910 0.3910 4.5060 4.5060 5.1223 5.1223 5.6036 5.6036 11.3693 11.3693 12.3075 12.3075 12.8169 12.8169 13.6257 13.6257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2100 PWs) bands (ev): -10.0559 -10.0559 -10.0374 -10.0374 -7.5815 -7.5815 -7.4896 -7.4896 -7.4444 -7.4444 -4.1426 -4.1426 0.7589 0.7589 3.4969 3.4969 4.6708 4.6708 5.1554 5.1554 11.9354 11.9354 12.5210 12.5210 13.8877 13.8877 14.2362 14.2362 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2107 PWs) bands (ev): -10.0554 -10.0554 -10.0372 -10.0372 -7.5793 -7.5793 -7.4887 -7.4887 -7.4463 -7.4463 -4.0471 -4.0471 0.5729 0.5729 3.2253 3.2253 4.8512 4.8512 5.3421 5.3421 11.8323 11.8323 12.5423 12.5423 13.7882 13.7882 14.0641 14.0641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2112 PWs) bands (ev): -10.0503 -10.0503 -10.0375 -10.0375 -7.5495 -7.5495 -7.4866 -7.4866 -7.4574 -7.4574 -4.1514 -4.1514 -0.0042 -0.0042 3.9584 3.9584 5.4691 5.4691 6.0726 6.0726 10.6633 10.6633 11.8074 11.8074 13.0998 13.0998 14.4609 14.4609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2101 PWs) bands (ev): -10.0472 -10.0472 -10.0357 -10.0357 -7.5184 -7.5184 -7.4810 -7.4810 -7.4657 -7.4657 -4.3641 -4.3641 -0.4188 -0.4188 5.3291 5.3291 6.2877 6.2877 7.1883 7.1883 9.0831 9.0831 10.3348 10.3348 11.6118 11.6118 16.1772 16.1772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2097 PWs) bands (ev): -10.0457 -10.0457 -10.0401 -10.0401 -7.5084 -7.5084 -7.4867 -7.4867 -7.4713 -7.4713 -4.9528 -4.9528 0.6782 0.6782 5.5624 5.5624 6.0320 6.0320 7.1459 7.1459 9.5600 9.5600 11.5915 11.5915 12.4576 12.4576 13.7578 13.7578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2095 PWs) bands (ev): -10.0451 -10.0451 -10.0405 -10.0405 -7.4972 -7.4972 -7.4866 -7.4866 -7.4771 -7.4771 -5.0936 -5.0936 0.8386 0.8386 5.5156 5.5156 6.6228 6.6228 7.3254 7.3254 9.5407 9.5407 11.0239 11.0239 12.4861 12.4861 14.8739 14.8739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2108 PWs) bands (ev): -10.0472 -10.0472 -10.0388 -10.0388 -7.5254 -7.5254 -7.4869 -7.4869 -7.4647 -7.4647 -4.5987 -4.5987 0.2840 0.2840 4.8916 4.8916 5.7990 5.7990 6.7201 6.7201 9.9985 9.9985 11.3469 11.3469 12.4868 12.4868 14.3123 14.3123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2116 PWs) bands (ev): -10.0485 -10.0485 -10.0376 -10.0376 -7.5369 -7.5369 -7.4846 -7.4846 -7.4627 -7.4627 -4.2588 -4.2588 -0.0962 -0.0962 4.5519 4.5519 5.0576 5.0576 7.1861 7.1861 9.5333 9.5333 11.7425 11.7425 12.6083 12.6083 15.1819 15.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2109 PWs) bands (ev): -10.0470 -10.0470 -10.0368 -10.0368 -7.5182 -7.5182 -7.4829 -7.4829 -7.4656 -7.4656 -4.5252 -4.5252 -0.1245 -0.1245 5.6626 5.6626 5.9719 5.9719 6.8117 6.8117 9.5475 9.5475 10.8330 10.8330 11.6120 11.6120 14.7115 14.7115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2107 PWs) bands (ev): -10.0462 -10.0462 -10.0374 -10.0374 -7.5090 -7.5090 -7.4838 -7.4838 -7.4703 -7.4703 -4.6692 -4.6692 0.0576 0.0576 5.1981 5.1981 6.6682 6.6682 7.7249 7.7249 8.7330 8.7330 10.2406 10.2406 12.0950 12.0950 15.3720 15.3720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2108 PWs) bands (ev): -10.0472 -10.0472 -10.0388 -10.0388 -7.5254 -7.5254 -7.4869 -7.4869 -7.4647 -7.4647 -4.5987 -4.5987 0.2840 0.2840 4.8916 4.8916 5.7990 5.7990 6.7201 6.7201 9.9985 9.9985 11.3469 11.3469 12.4868 12.4868 14.3123 14.3123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2117 PWs) bands (ev): -10.0510 -10.0510 -10.0382 -10.0382 -7.5533 -7.5533 -7.4882 -7.4882 -7.4543 -7.4543 -4.3591 -4.3591 0.3910 0.3910 4.5060 4.5060 5.1223 5.1223 5.6036 5.6036 11.3693 11.3693 12.3075 12.3075 12.8169 12.8169 13.6257 13.6257 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2126 PWs) bands (ev): -10.0529 -10.0529 -10.0376 -10.0376 -7.5663 -7.5663 -7.4869 -7.4869 -7.4524 -7.4524 -4.1157 -4.1157 0.3486 0.3486 3.7203 3.7203 4.4808 4.4808 6.1922 6.1922 11.0803 11.0803 12.4392 12.4392 13.3119 13.3119 14.4606 14.4606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2129 PWs) bands (ev): -10.0513 -10.0513 -10.0378 -10.0378 -7.5583 -7.5583 -7.4840 -7.4840 -7.4587 -7.4587 -4.0677 -4.0677 0.1374 0.1374 3.7115 3.7115 4.4078 4.4078 7.0420 7.0420 9.9898 9.9898 12.6222 12.6222 13.2671 13.2671 15.1073 15.1073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2116 PWs) bands (ev): -10.0485 -10.0485 -10.0376 -10.0376 -7.5369 -7.5369 -7.4846 -7.4846 -7.4627 -7.4627 -4.2588 -4.2588 -0.0962 -0.0962 4.5519 4.5519 5.0576 5.0576 7.1861 7.1861 9.5333 9.5333 11.7425 11.7425 12.6083 12.6083 15.1819 15.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2101 PWs) bands (ev): -10.0472 -10.0472 -10.0357 -10.0357 -7.5184 -7.5184 -7.4810 -7.4810 -7.4657 -7.4657 -4.3641 -4.3641 -0.4188 -0.4188 5.3291 5.3291 6.2877 6.2877 7.1883 7.1883 9.0831 9.0831 10.3348 10.3348 11.6118 11.6118 16.1772 16.1772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2116 PWs) bands (ev): -10.0485 -10.0485 -10.0376 -10.0376 -7.5369 -7.5369 -7.4846 -7.4846 -7.4627 -7.4627 -4.2588 -4.2588 -0.0962 -0.0962 4.5519 4.5519 5.0576 5.0576 7.1861 7.1861 9.5333 9.5333 11.7425 11.7425 12.6083 12.6083 15.1819 15.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2126 PWs) bands (ev): -10.0529 -10.0529 -10.0376 -10.0376 -7.5663 -7.5663 -7.4869 -7.4869 -7.4524 -7.4524 -4.1157 -4.1157 0.3486 0.3486 3.7203 3.7203 4.4808 4.4808 6.1922 6.1922 11.0803 11.0803 12.4392 12.4392 13.3119 13.3119 14.4606 14.4606 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2107 PWs) bands (ev): -10.0554 -10.0554 -10.0372 -10.0372 -7.5793 -7.5793 -7.4887 -7.4887 -7.4463 -7.4463 -4.0471 -4.0471 0.5729 0.5729 3.2253 3.2253 4.8512 4.8512 5.3421 5.3421 11.8323 11.8323 12.5423 12.5423 13.7882 13.7882 14.0641 14.0641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2112 PWs) bands (ev): -10.0503 -10.0503 -10.0375 -10.0375 -7.5495 -7.5495 -7.4866 -7.4866 -7.4574 -7.4574 -4.1514 -4.1514 -0.0042 -0.0042 3.9584 3.9584 5.4691 5.4691 6.0726 6.0726 10.6633 10.6633 11.8074 11.8074 13.0998 13.0998 14.4609 14.4609 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2116 PWs) bands (ev): -10.0485 -10.0485 -10.0376 -10.0376 -7.5369 -7.5369 -7.4846 -7.4846 -7.4627 -7.4627 -4.2588 -4.2588 -0.0962 -0.0962 4.5519 4.5519 5.0576 5.0576 7.1861 7.1861 9.5333 9.5333 11.7425 11.7425 12.6083 12.6083 15.1819 15.1819 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2115 PWs) bands (ev): -10.0476 -10.0476 -10.0378 -10.0378 -7.5285 -7.5285 -7.4868 -7.4868 -7.4649 -7.4649 -4.3077 -4.3077 -0.1069 -0.1069 4.2031 4.2031 6.1231 6.1231 6.8853 6.8853 9.6356 9.6356 10.8359 10.8359 12.8384 12.8384 16.3770 16.3770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2129 PWs) bands (ev): -10.0513 -10.0513 -10.0378 -10.0378 -7.5583 -7.5583 -7.4840 -7.4840 -7.4587 -7.4587 -4.0677 -4.0677 0.1374 0.1374 3.7115 3.7115 4.4078 4.4078 7.0420 7.0420 9.9898 9.9898 12.6222 12.6222 13.2671 13.2671 15.1073 15.1073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0752 ev ! total energy = -155.90727746 Ry Harris-Foulkes estimate = -155.90727746 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -42.70666519 Ry hartree contribution = 33.25785983 Ry xc contribution = -38.73045728 Ry ewald contribution = -107.72801482 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file PbSe.save init_run : 0.56s CPU 0.59s WALL ( 1 calls) electrons : 9.83s CPU 10.28s WALL ( 1 calls) Called by init_run: wfcinit : 0.34s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 8.21s CPU 8.58s WALL ( 8 calls) sum_band : 1.47s CPU 1.51s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.14s CPU 0.14s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 748 calls) cegterg : 7.97s CPU 8.22s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.40s CPU 0.38s WALL ( 352 calls) addusdens : 0.06s CPU 0.07s WALL ( 8 calls) Called by *egterg: h_psi : 4.73s CPU 5.11s WALL ( 1227 calls) s_psi : 0.16s CPU 0.15s WALL ( 1227 calls) g_psi : 0.02s CPU 0.01s WALL ( 831 calls) cdiaghg : 2.74s CPU 2.64s WALL ( 1139 calls) cegterg:over : 0.23s CPU 0.20s WALL ( 831 calls) cegterg:upda : 0.16s CPU 0.15s WALL ( 831 calls) cegterg:last : 0.08s CPU 0.08s WALL ( 352 calls) cdiaghg:chol : 0.11s CPU 0.14s WALL ( 1139 calls) cdiaghg:inve : 0.04s CPU 0.03s WALL ( 1139 calls) cdiaghg:para : 0.21s CPU 0.19s WALL ( 2278 calls) Called by h_psi: h_psi:vloc : 4.35s CPU 4.73s WALL ( 1227 calls) h_psi:vnl : 0.38s CPU 0.37s WALL ( 1227 calls) add_vuspsi : 0.20s CPU 0.20s WALL ( 1227 calls) General routines calbec : 0.25s CPU 0.23s WALL ( 1579 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.00s WALL ( 64 calls) fftw : 4.79s CPU 5.30s WALL ( 121312 calls) interpolate : 0.01s CPU 0.01s WALL ( 64 calls) Parallel routines fft_scatter : 2.49s CPU 2.69s WALL ( 121618 calls) PWSCF : 12.50s CPU 14.08s WALL This run was terminated on: 21: 5: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=