Program PWSCF v.5.1.1 starts on 28Aug2015 at 4:27:54 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 64 26 7 2410 603 94 Max 65 27 8 2417 619 99 Sum 3115 1261 367 115921 29363 4645 bravais-lattice index = 14 lattice parameter (alat) = 8.0094 a.u. unit-cell volume = 363.3178 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 71.0000 Ry charge density cutoff = 711.0000 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)= 8.009411 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 Be read from file: /home/autes/Pseudo/Be.rel-pbe-sl-rrkjus_psl.1.0.0.UPF MD5 check sum: 3d54b317f5f631cde3ecbcbec2334fee Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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 Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Be 4.00 9.01220 Be( 1.00) Pd 10.00 106.42000 Pd( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 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: 115921 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 29363 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 164, 38) NL pseudopotentials 0.13 Mb ( 82, 104) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2417) G-vector shells 0.00 Mb ( 647) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 164, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.12 Mb ( 104, 2, 38) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 29.99865, renormalised to 30.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 42.1 secs per-process dynamical memory: 41.1 Mb Self-consistent Calculation iteration # 1 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 51.3 secs total energy = -214.37821366 Ry Harris-Foulkes estimate = -215.10635556 Ry estimated scf accuracy < 1.56022153 Ry iteration # 2 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.20E-03, avg # of iterations = 2.0 total cpu time spent up to now is 58.2 secs total energy = -214.81737987 Ry Harris-Foulkes estimate = -214.95615638 Ry estimated scf accuracy < 0.41795985 Ry iteration # 3 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-03, avg # of iterations = 2.2 total cpu time spent up to now is 64.1 secs total energy = -214.86287249 Ry Harris-Foulkes estimate = -214.87503044 Ry estimated scf accuracy < 0.02190752 Ry iteration # 4 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.30E-05, avg # of iterations = 5.0 total cpu time spent up to now is 75.0 secs total energy = -214.88215379 Ry Harris-Foulkes estimate = -214.88934482 Ry estimated scf accuracy < 0.01899824 Ry iteration # 5 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.33E-05, avg # of iterations = 3.1 total cpu time spent up to now is 81.5 secs total energy = -214.88557743 Ry Harris-Foulkes estimate = -214.88599795 Ry estimated scf accuracy < 0.00087016 Ry iteration # 6 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.90E-06, avg # of iterations = 7.5 total cpu time spent up to now is 94.6 secs total energy = -214.88602554 Ry Harris-Foulkes estimate = -214.88624364 Ry estimated scf accuracy < 0.00059775 Ry iteration # 7 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.99E-06, avg # of iterations = 2.6 total cpu time spent up to now is 101.0 secs total energy = -214.88613524 Ry Harris-Foulkes estimate = -214.88613880 Ry estimated scf accuracy < 0.00003005 Ry iteration # 8 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-07, avg # of iterations = 4.5 total cpu time spent up to now is 110.9 secs total energy = -214.88614269 Ry Harris-Foulkes estimate = -214.88614776 Ry estimated scf accuracy < 0.00002691 Ry iteration # 9 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.97E-08, avg # of iterations = 1.7 total cpu time spent up to now is 116.2 secs total energy = -214.88614592 Ry Harris-Foulkes estimate = -214.88614541 Ry estimated scf accuracy < 0.00000213 Ry iteration # 10 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-09, avg # of iterations = 3.5 total cpu time spent up to now is 123.5 secs total energy = -214.88614708 Ry Harris-Foulkes estimate = -214.88614647 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 5.0 total cpu time spent up to now is 134.3 secs total energy = -214.88614746 Ry Harris-Foulkes estimate = -214.88614717 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 71.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 1.8 total cpu time spent up to now is 139.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3695 PWs) bands (ev): -90.5600 -90.5600 -89.2312 -89.2312 -89.2011 -89.2011 -89.2011 -89.2011 -89.2011 -89.2011 -0.0446 -0.0446 4.8909 4.8909 4.8909 4.8909 5.0880 5.0880 5.6895 5.6895 5.6895 5.6895 6.7287 6.7287 10.1976 10.1976 10.2296 10.2296 10.2296 10.2296 13.4616 13.4616 13.4847 13.4847 13.5499 13.5499 13.5499 13.5499 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 0.9999 0.9999 0.9992 0.9992 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3668 PWs) bands (ev): -90.5600 -90.5600 -89.2301 -89.2301 -89.2022 -89.2022 -89.2011 -89.2011 -89.2011 -89.2011 0.1673 0.1673 4.6997 4.6997 4.8896 4.9784 5.1080 5.1080 5.6635 5.6814 5.6814 5.7869 6.7589 6.7589 9.1680 9.1680 10.0850 10.0850 10.0965 10.1349 13.0140 13.0209 13.0209 13.1035 13.4982 13.4982 14.7152 14.7152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3675 PWs) bands (ev): -90.5600 -90.5600 -89.2272 -89.2272 -89.2051 -89.2051 -89.2011 -89.2011 -89.2011 -89.2011 0.7869 0.7869 4.0307 4.0307 4.9228 5.0237 5.1844 5.1844 5.7952 5.7952 5.8448 5.9988 6.6124 6.6124 7.9683 7.9683 9.5836 9.5836 9.6241 9.6860 12.4801 12.5298 12.5571 12.5571 13.6338 13.6338 15.6466 15.6963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 3681 PWs) bands (ev): -90.5600 -90.5600 -89.2242 -89.2242 -89.2081 -89.2081 -89.2011 -89.2011 -89.2011 -89.2011 1.7420 1.7420 2.9853 2.9853 4.9407 4.9775 5.1741 5.1741 5.9961 5.9961 6.1875 6.2561 6.2924 6.2924 7.6335 7.6335 8.9922 8.9922 9.0701 9.1062 12.3267 12.3412 12.4466 12.4466 13.8730 13.8730 16.1028 16.1028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3668 PWs) bands (ev): -90.5600 -90.5600 -89.2301 -89.2301 -89.2022 -89.2022 -89.2011 -89.2011 -89.2011 -89.2011 0.1673 0.1673 4.6997 4.6997 4.8896 4.9784 5.1080 5.1080 5.6635 5.6814 5.6814 5.7869 6.7589 6.7589 9.1680 9.1680 10.0850 10.0850 10.0965 10.1349 13.0140 13.0209 13.0209 13.1035 13.4982 13.4982 14.7152 14.7152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3667 PWs) bands (ev): -90.5600 -90.5600 -89.2297 -89.2297 -89.2026 -89.2026 -89.2011 -89.2011 -89.2011 -89.2011 0.2376 0.2376 4.6618 4.6618 4.9947 4.9947 5.1557 5.1557 5.4609 5.4609 5.7741 5.7741 6.9228 6.9228 9.3492 9.3492 9.4675 9.4675 9.9904 9.9904 11.6829 11.6829 14.3583 14.3583 14.4940 14.4940 14.5584 14.5584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 3666 PWs) bands (ev): -90.5600 -90.5600 -89.2274 -89.2274 -89.2049 -89.2049 -89.2011 -89.2011 -89.2011 -89.2011 0.7207 0.7208 4.3002 4.3165 4.8219 4.8980 5.2169 5.2179 5.5277 5.5308 5.8930 5.9662 6.9908 7.0346 8.1451 8.1926 8.8194 8.8434 9.7639 9.8154 11.1524 11.2107 14.0667 14.0810 14.3025 14.3305 15.5247 15.5445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 3664 PWs) bands (ev): -90.5600 -90.5600 -89.2241 -89.2241 -89.2082 -89.2082 -89.2011 -89.2011 -89.2011 -89.2011 1.5720 1.5724 3.4637 3.4657 4.7224 4.7498 5.2070 5.2154 5.8458 5.8660 6.1523 6.2109 6.4193 6.4664 7.7757 7.8283 8.4480 8.4690 8.9355 8.9776 11.8198 11.8532 13.3071 13.3192 14.3095 14.3287 15.4657 15.4728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 3671 PWs) bands (ev): -90.5600 -90.5600 -89.2228 -89.2228 -89.2095 -89.2095 -89.2011 -89.2011 -89.2011 -89.2011 2.2597 2.2615 2.7531 2.7552 4.6906 4.6921 5.1721 5.1841 5.9052 5.9923 6.1525 6.2253 6.3451 6.4129 7.7918 7.8008 8.2481 8.3095 8.7645 8.7668 12.5953 12.6101 12.6842 12.6893 14.2476 14.2556 15.4496 15.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3672 PWs) bands (ev): -90.5600 -90.5600 -89.2252 -89.2252 -89.2071 -89.2071 -89.2011 -89.2011 -89.2011 -89.2011 1.2543 1.2547 3.8077 3.8127 4.6683 4.6973 5.1353 5.2008 5.7574 5.8506 6.1196 6.2083 6.6084 6.6315 7.8156 7.8291 8.2172 8.2807 9.7712 9.7819 11.9092 11.9660 13.0967 13.1060 14.0734 14.0824 15.6672 15.6944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3679 PWs) bands (ev): -90.5600 -90.5600 -89.2284 -89.2284 -89.2039 -89.2039 -89.2011 -89.2011 -89.2011 -89.2011 0.5155 0.5156 4.4479 4.4775 4.8425 4.8949 5.1223 5.1478 5.6023 5.6721 5.7965 5.8810 6.8906 6.9065 8.5150 8.5529 8.7636 8.8554 10.7361 10.7421 11.5250 11.6053 13.2493 13.2670 13.9723 13.9747 15.1883 15.2426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3675 PWs) bands (ev): -90.5600 -90.5600 -89.2272 -89.2272 -89.2050 -89.2050 -89.2011 -89.2011 -89.2011 -89.2011 0.7869 0.7869 4.0307 4.0307 4.9228 5.0237 5.1844 5.1844 5.7952 5.7952 5.8448 5.9988 6.6124 6.6124 7.9683 7.9683 9.5836 9.5836 9.6241 9.6860 12.4801 12.5298 12.5571 12.5571 13.6338 13.6338 15.6470 15.6968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 3666 PWs) bands (ev): -90.5600 -90.5600 -89.2274 -89.2274 -89.2049 -89.2049 -89.2011 -89.2011 -89.2011 -89.2011 0.7207 0.7208 4.3002 4.3165 4.8219 4.8980 5.2169 5.2179 5.5277 5.5308 5.8930 5.9662 6.9908 7.0346 8.1451 8.1926 8.8194 8.8434 9.7639 9.8154 11.1524 11.2107 14.0667 14.0810 14.3025 14.3305 15.5247 15.5445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 3647 PWs) bands (ev): -90.5600 -90.5600 -89.2255 -89.2255 -89.2067 -89.2067 -89.2011 -89.2011 -89.2011 -89.2011 1.0551 1.0551 4.2789 4.2789 4.6103 4.6103 5.4125 5.4125 5.5075 5.5075 5.9891 5.9891 7.5785 7.5785 8.0128 8.0128 8.1802 8.1802 8.3315 8.3315 10.4939 10.4939 15.4085 15.4085 15.9578 15.9578 15.9912 15.9912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3670 PWs) bands (ev): -90.5600 -90.5600 -89.2224 -89.2224 -89.2099 -89.2099 -89.2011 -89.2011 -89.2011 -89.2011 1.7560 1.7564 3.9116 3.9126 4.2877 4.2893 5.5240 5.5379 5.7337 5.7546 6.1718 6.2106 6.5445 6.5663 7.6031 7.6070 7.7758 7.7815 8.4640 8.4715 10.6114 10.6180 14.7163 14.7292 15.4256 15.4372 16.6945 16.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3673 PWs) bands (ev): -90.5600 -90.5600 -89.2200 -89.2200 -89.2123 -89.2123 -89.2011 -89.2011 -89.2011 -89.2011 2.7122 2.7153 3.1227 3.1230 4.0677 4.0730 5.3918 5.3957 5.5559 5.5754 6.1721 6.1969 6.4971 6.5389 7.2772 7.3281 7.9098 7.9167 8.6095 8.6126 11.5305 11.5340 13.7584 13.7904 14.6139 14.6259 16.7182 16.7624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3673 PWs) bands (ev): -90.5600 -90.5600 -89.2220 -89.2220 -89.2103 -89.2103 -89.2011 -89.2011 -89.2011 -89.2011 2.0787 2.0802 3.7127 3.7261 3.8988 3.9257 5.2718 5.3380 5.8429 5.9590 6.0157 6.0358 6.5551 6.6555 7.2037 7.3300 8.2299 8.2434 8.8284 8.8347 12.7194 12.7606 12.7883 12.7935 14.0341 14.0372 16.0319 16.0750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3672 PWs) bands (ev): -90.5600 -90.5600 -89.2252 -89.2252 -89.2071 -89.2071 -89.2011 -89.2011 -89.2011 -89.2011 1.2543 1.2547 3.8077 3.8127 4.6683 4.6973 5.1353 5.2008 5.7574 5.8506 6.1196 6.2083 6.6084 6.6315 7.8156 7.8291 8.2172 8.2807 9.7712 9.7819 11.9092 11.9660 13.0967 13.1060 14.0734 14.0824 15.6658 15.6943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 3681 PWs) bands (ev): -90.5600 -90.5600 -89.2242 -89.2242 -89.2081 -89.2081 -89.2011 -89.2011 -89.2011 -89.2011 1.7420 1.7420 2.9853 2.9853 4.9407 4.9775 5.1741 5.1741 5.9961 5.9961 6.1875 6.2561 6.2924 6.2924 7.6335 7.6335 8.9922 8.9922 9.0701 9.1062 12.3267 12.3412 12.4466 12.4466 13.8730 13.8730 16.1028 16.1029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3664 PWs) bands (ev): -90.5600 -90.5600 -89.2241 -89.2241 -89.2082 -89.2082 -89.2011 -89.2011 -89.2011 -89.2011 1.5720 1.5724 3.4637 3.4657 4.7224 4.7498 5.2070 5.2154 5.8458 5.8660 6.1523 6.2109 6.4193 6.4664 7.7757 7.8283 8.4480 8.4690 8.9355 8.9776 11.8198 11.8532 13.3071 13.3192 14.3095 14.3287 15.4657 15.4728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 3670 PWs) bands (ev): -90.5600 -90.5600 -89.2224 -89.2224 -89.2099 -89.2099 -89.2011 -89.2011 -89.2011 -89.2011 1.7560 1.7564 3.9116 3.9126 4.2877 4.2893 5.5240 5.5379 5.7337 5.7546 6.1718 6.2106 6.5445 6.5663 7.6031 7.6070 7.7758 7.7815 8.4640 8.4715 10.6114 10.6180 14.7163 14.7292 15.4256 15.4372 16.6945 16.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 3656 PWs) bands (ev): -90.5600 -90.5600 -89.2195 -89.2195 -89.2128 -89.2128 -89.2011 -89.2011 -89.2011 -89.2011 2.2412 2.2412 3.6818 3.6818 4.1419 4.1419 5.9816 5.9816 6.0490 6.0490 6.2371 6.2371 6.4537 6.4537 6.9303 6.9303 7.0512 7.0512 8.2715 8.2715 10.1587 10.1587 15.8277 15.8277 16.5949 16.5949 16.6077 16.6077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3672 PWs) bands (ev): -90.5600 -90.5600 -89.2169 -89.2169 -89.2154 -89.2154 -89.2011 -89.2011 -89.2011 -89.2011 2.7715 2.7727 3.3815 3.3879 4.0110 4.0223 5.4519 5.4548 5.8521 5.8548 6.2662 6.2714 6.5101 6.5260 6.9587 7.0050 7.0740 7.0849 8.7158 8.7352 10.3208 10.3321 15.0422 15.0561 15.6552 15.6749 16.9699 16.9700 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 0.6022 0.3981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3673 PWs) bands (ev): -90.5600 -90.5600 -89.2200 -89.2200 -89.2123 -89.2123 -89.2011 -89.2011 -89.2011 -89.2011 2.7122 2.7153 3.1227 3.1230 4.0677 4.0730 5.3918 5.3957 5.5559 5.5754 6.1721 6.1969 6.4971 6.5389 7.2772 7.3281 7.9098 7.9167 8.6095 8.6126 11.5305 11.5340 13.7584 13.7904 14.6139 14.6259 16.7182 16.7624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3671 PWs) bands (ev): -90.5600 -90.5600 -89.2228 -89.2228 -89.2095 -89.2095 -89.2011 -89.2011 -89.2011 -89.2011 2.2597 2.2615 2.7531 2.7552 4.6906 4.6921 5.1721 5.1841 5.9052 5.9923 6.1525 6.2253 6.3451 6.4129 7.7918 7.8008 8.2481 8.3095 8.7645 8.7668 12.5953 12.6101 12.6842 12.6893 14.2476 14.2556 15.4496 15.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3666 PWs) bands (ev): -90.5600 -90.5600 -89.2274 -89.2274 -89.2049 -89.2049 -89.2011 -89.2011 -89.2011 -89.2011 0.7207 0.7208 4.3002 4.3165 4.8219 4.8980 5.2169 5.2179 5.5277 5.5308 5.8930 5.9662 6.9908 7.0346 8.1451 8.1926 8.8194 8.8434 9.7639 9.8154 11.1524 11.2107 14.0667 14.0810 14.3025 14.3305 15.5247 15.5445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3679 PWs) bands (ev): -90.5600 -90.5600 -89.2284 -89.2284 -89.2039 -89.2039 -89.2011 -89.2011 -89.2011 -89.2011 0.5155 0.5156 4.4479 4.4775 4.8425 4.8949 5.1223 5.1478 5.6023 5.6721 5.7965 5.8810 6.8906 6.9065 8.5150 8.5529 8.7636 8.8554 10.7361 10.7421 11.5250 11.6053 13.2493 13.2670 13.9723 13.9747 15.1883 15.2426 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3672 PWs) bands (ev): -90.5600 -90.5600 -89.2246 -89.2246 -89.2077 -89.2077 -89.2011 -89.2011 -89.2011 -89.2011 1.3206 1.3210 4.0958 4.1029 4.4053 4.4230 5.2396 5.3173 5.6415 5.7438 6.1361 6.2128 6.7971 6.8114 7.6715 7.8242 7.9057 8.0020 9.3857 9.3872 11.0899 11.1441 13.8585 13.8720 14.7993 14.8535 15.8848 15.9268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3670 PWs) bands (ev): -90.5600 -90.5600 -89.2215 -89.2215 -89.2108 -89.2108 -89.2011 -89.2011 -89.2011 -89.2011 2.2469 2.2484 3.3406 3.3414 4.2653 4.2776 5.1748 5.2078 5.8199 5.8418 6.1541 6.2292 6.4046 6.4856 7.4165 7.4950 7.8348 7.8553 8.9843 9.0074 11.7185 11.7655 13.5228 13.5716 14.2496 14.3325 16.3214 16.3367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3664 PWs) bands (ev): -90.5600 -90.5600 -89.2241 -89.2241 -89.2082 -89.2082 -89.2011 -89.2011 -89.2011 -89.2011 1.5720 1.5724 3.4637 3.4657 4.7224 4.7498 5.2070 5.2154 5.8458 5.8660 6.1523 6.2109 6.4193 6.4664 7.7757 7.8283 8.4480 8.4690 8.9355 8.9776 11.8198 11.8532 13.3071 13.3192 14.3095 14.3287 15.4657 15.4728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 3672 PWs) bands (ev): -90.5600 -90.5600 -89.2252 -89.2252 -89.2071 -89.2071 -89.2011 -89.2011 -89.2011 -89.2011 1.2543 1.2547 3.8077 3.8127 4.6683 4.6973 5.1353 5.2008 5.7574 5.8506 6.1196 6.2083 6.6084 6.6315 7.8156 7.8291 8.2172 8.2807 9.7712 9.7819 11.9092 11.9660 13.0967 13.1060 14.0734 14.0824 15.6658 15.6943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3672 PWs) bands (ev): -90.5600 -90.5600 -89.2246 -89.2246 -89.2077 -89.2077 -89.2011 -89.2011 -89.2011 -89.2011 1.3206 1.3210 4.0958 4.1029 4.4053 4.4230 5.2396 5.3173 5.6415 5.7438 6.1361 6.2128 6.7971 6.8114 7.6715 7.8242 7.9057 8.0020 9.3857 9.3872 11.0899 11.1441 13.8585 13.8720 14.7993 14.8535 15.8848 15.9268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 3670 PWs) bands (ev): -90.5600 -90.5600 -89.2224 -89.2224 -89.2099 -89.2099 -89.2011 -89.2011 -89.2011 -89.2011 1.7560 1.7564 3.9116 3.9126 4.2877 4.2893 5.5240 5.5379 5.7337 5.7546 6.1718 6.2106 6.5445 6.5663 7.6031 7.6070 7.7758 7.7815 8.4640 8.4715 10.6114 10.6180 14.7163 14.7292 15.4256 15.4372 16.6945 16.7345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 3680 PWs) bands (ev): -90.5600 -90.5600 -89.2192 -89.2192 -89.2131 -89.2131 -89.2011 -89.2011 -89.2011 -89.2011 2.4916 2.4931 3.6491 3.6584 4.0533 4.0680 5.0402 5.0542 6.0317 6.0917 6.1422 6.2297 6.4334 6.4929 6.8672 6.9348 7.4460 7.4646 9.1584 9.1793 10.4843 10.5260 14.4827 14.5236 15.0228 15.0390 16.7330 16.7547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 3664 PWs) bands (ev): -90.5600 -90.5600 -89.2182 -89.2182 -89.2141 -89.2141 -89.2011 -89.2011 -89.2011 -89.2011 3.0423 3.0456 3.3580 3.3710 3.7780 3.8006 4.7567 4.7675 5.9179 5.9721 6.1957 6.2515 6.5763 6.6676 6.7909 6.8746 7.4911 7.4961 9.4597 9.4725 11.0919 11.1189 13.8608 13.9158 14.1933 14.2603 16.7792 16.8042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3670 PWs) bands (ev): -90.5600 -90.5600 -89.2215 -89.2215 -89.2108 -89.2108 -89.2011 -89.2011 -89.2011 -89.2011 2.2469 2.2484 3.3406 3.3414 4.2653 4.2776 5.1748 5.2078 5.8199 5.8418 6.1541 6.2292 6.4046 6.4856 7.4165 7.4950 7.8348 7.8553 8.9843 9.0074 11.7185 11.7655 13.5228 13.5716 14.2496 14.3325 16.3214 16.3367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3671 PWs) bands (ev): -90.5600 -90.5600 -89.2228 -89.2228 -89.2095 -89.2095 -89.2011 -89.2011 -89.2011 -89.2011 2.2597 2.2615 2.7531 2.7552 4.6906 4.6921 5.1721 5.1841 5.9052 5.9923 6.1525 6.2253 6.3451 6.4129 7.7918 7.8008 8.2481 8.3095 8.7645 8.7668 12.5953 12.6101 12.6842 12.6893 14.2476 14.2556 15.4496 15.4805 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3670 PWs) bands (ev): -90.5600 -90.5600 -89.2215 -89.2215 -89.2108 -89.2108 -89.2011 -89.2011 -89.2011 -89.2011 2.2469 2.2484 3.3406 3.3414 4.2653 4.2776 5.1748 5.2078 5.8199 5.8418 6.1541 6.2292 6.4046 6.4856 7.4165 7.4950 7.8348 7.8553 8.9843 9.0074 11.7185 11.7655 13.5228 13.5716 14.2496 14.3325 16.3214 16.3367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 3680 PWs) bands (ev): -90.5600 -90.5600 -89.2192 -89.2192 -89.2131 -89.2131 -89.2011 -89.2011 -89.2011 -89.2011 2.4916 2.4931 3.6491 3.6584 4.0533 4.0680 5.0402 5.0542 6.0317 6.0917 6.1422 6.2297 6.4334 6.4929 6.8672 6.9348 7.4460 7.4646 9.1584 9.1793 10.4843 10.5260 14.4827 14.5236 15.0228 15.0390 16.7330 16.7547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3672 PWs) bands (ev): -90.5600 -90.5600 -89.2169 -89.2169 -89.2154 -89.2154 -89.2011 -89.2011 -89.2011 -89.2011 2.7715 2.7727 3.3815 3.3879 4.0110 4.0223 5.4519 5.4548 5.8521 5.8548 6.2662 6.2714 6.5101 6.5260 6.9587 7.0050 7.0740 7.0849 8.7158 8.7352 10.3208 10.3321 15.0422 15.0561 15.6552 15.6749 16.9699 16.9700 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 0.6022 0.3981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3673 PWs) bands (ev): -90.5600 -90.5600 -89.2200 -89.2200 -89.2123 -89.2123 -89.2011 -89.2011 -89.2011 -89.2011 2.7122 2.7153 3.1227 3.1230 4.0677 4.0730 5.3918 5.3957 5.5559 5.5754 6.1721 6.1969 6.4971 6.5389 7.2772 7.3281 7.9098 7.9167 8.6095 8.6126 11.5305 11.5340 13.7584 13.7904 14.6139 14.6259 16.7180 16.7620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3670 PWs) bands (ev): -90.5600 -90.5600 -89.2215 -89.2215 -89.2108 -89.2108 -89.2011 -89.2011 -89.2011 -89.2011 2.2469 2.2484 3.3406 3.3414 4.2653 4.2776 5.1748 5.2078 5.8199 5.8418 6.1541 6.2292 6.4046 6.4856 7.4165 7.4950 7.8348 7.8553 8.9843 9.0074 11.7185 11.7655 13.5228 13.5716 14.2496 14.3325 16.3214 16.3367 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3673 PWs) bands (ev): -90.5600 -90.5600 -89.2220 -89.2220 -89.2103 -89.2103 -89.2011 -89.2011 -89.2011 -89.2011 2.0787 2.0802 3.7127 3.7261 3.8988 3.9257 5.2718 5.3380 5.8429 5.9590 6.0157 6.0358 6.5551 6.6555 7.2037 7.3300 8.2299 8.2434 8.8284 8.8347 12.7194 12.7606 12.7883 12.7935 14.0341 14.0372 16.0319 16.0750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 3664 PWs) bands (ev): -90.5600 -90.5600 -89.2182 -89.2182 -89.2140 -89.2140 -89.2011 -89.2011 -89.2011 -89.2011 3.0423 3.0456 3.3580 3.3710 3.7780 3.8006 4.7567 4.7675 5.9179 5.9721 6.1957 6.2515 6.5763 6.6676 6.7909 6.8746 7.4911 7.4961 9.4597 9.4725 11.0919 11.1189 13.8608 13.9158 14.1933 14.2603 16.7792 16.8042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.3265 ev ! total energy = -214.88614774 Ry Harris-Foulkes estimate = -214.88614746 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.33235942 Ry hartree contribution = 38.07981768 Ry xc contribution = -50.25567336 Ry ewald contribution = -121.37788553 Ry smearing contrib. (-TS) = -0.00004713 Ry convergence has been achieved in 12 iterations Writing output data file Be5Pd.save init_run : 7.48s CPU 17.87s WALL ( 1 calls) electrons : 95.32s CPU 97.75s WALL ( 1 calls) Called by init_run: wfcinit : 3.24s CPU 4.09s WALL ( 1 calls) potinit : 0.46s CPU 1.56s WALL ( 1 calls) Called by electrons: c_bands : 80.07s CPU 80.87s WALL ( 12 calls) sum_band : 12.20s CPU 12.42s WALL ( 12 calls) v_of_rho : 0.41s CPU 0.96s WALL ( 13 calls) v_h : 0.04s CPU 0.10s WALL ( 13 calls) v_xc : 0.36s CPU 0.67s WALL ( 13 calls) newd : 2.28s CPU 2.50s WALL ( 13 calls) mix_rho : 0.56s CPU 1.22s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.24s WALL ( 1100 calls) cegterg : 77.56s CPU 78.07s WALL ( 528 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.78s WALL ( 528 calls) addusdens : 1.06s CPU 1.06s WALL ( 12 calls) Called by *egterg: h_psi : 46.04s CPU 47.75s WALL ( 2411 calls) s_psi : 3.25s CPU 3.34s WALL ( 2411 calls) g_psi : 0.07s CPU 0.09s WALL ( 1839 calls) cdiaghg : 18.44s CPU 18.14s WALL ( 2367 calls) cegterg:over : 5.38s CPU 4.80s WALL ( 1839 calls) cegterg:upda : 0.59s CPU 1.20s WALL ( 1839 calls) cegterg:last : 0.41s CPU 0.63s WALL ( 595 calls) Called by h_psi: h_psi:vloc : 38.44s CPU 39.44s WALL ( 2411 calls) h_psi:vnl : 7.56s CPU 8.20s WALL ( 2411 calls) add_vuspsi : 1.88s CPU 2.74s WALL ( 2411 calls) General routines calbec : 7.41s CPU 6.96s WALL ( 2939 calls) fft : 0.81s CPU 1.87s WALL ( 387 calls) ffts : 0.11s CPU 0.11s WALL ( 100 calls) fftw : 41.28s CPU 42.11s WALL ( 278652 calls) interpolate : 0.29s CPU 0.30s WALL ( 100 calls) Parallel routines fft_scatter : 25.70s CPU 26.57s WALL ( 279139 calls) PWSCF : 1m51.10s CPU 2m25.24s WALL This run was terminated on: 4:30:19 28Aug2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=