Program PWSCF v.5.1.1 starts on 23Jul2015 at 11: 7:27 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 57 25 8 2281 668 120 Max 58 26 10 2286 694 124 Sum 2779 1231 395 109637 32613 5837 bravais-lattice index = 14 lattice parameter (alat) = 11.0702 a.u. unit-cell volume = 684.3113 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 448.0000 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)= 11.070152 celldm(2)= 1.000000 celldm(3)= 0.795484 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.773246 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.773246 0.634106 0.000000 ) a(3) = ( 0.000000 0.000000 0.795484 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.219428 -0.000000 ) b(2) = ( 0.000000 1.577024 -0.000000 ) b(3) = ( 0.000000 0.000000 1.257097 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 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 La 3.00 138.90550 La( 1.00) Pd 10.00 106.42000 Pd( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3977418 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3977418 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 60 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 0.2514194), wk = 0.0111111 k( 3) = ( 0.0000000 0.0000000 0.5028388), wk = 0.0111111 k( 4) = ( 0.0000000 0.2628373 -0.0000000), wk = 0.0111111 k( 5) = ( 0.0000000 0.2628373 0.2514194), wk = 0.0222222 k( 6) = ( 0.0000000 0.2628373 0.5028388), wk = 0.0222222 k( 7) = ( 0.0000000 0.5256745 -0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.5256745 0.2514194), wk = 0.0222222 k( 9) = ( 0.0000000 0.5256745 0.5028388), wk = 0.0222222 k( 10) = ( 0.0000000 -0.7885118 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.7885118 0.2514194), wk = 0.0111111 k( 12) = ( 0.0000000 -0.7885118 0.5028388), wk = 0.0111111 k( 13) = ( 0.1666667 0.2032379 -0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.2032379 0.2514194), wk = 0.0222222 k( 15) = ( 0.1666667 0.2032379 0.5028388), wk = 0.0222222 k( 16) = ( 0.1666667 0.4660752 -0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.4660752 0.2514194), wk = 0.0222222 k( 18) = ( 0.1666667 0.4660752 0.5028388), wk = 0.0222222 k( 19) = ( 0.1666667 0.7289125 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.7289125 0.2514194), wk = 0.0222222 k( 21) = ( 0.1666667 0.7289125 0.5028388), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5852739 0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5852739 0.2514194), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5852739 0.5028388), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3224366 0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3224366 0.2514194), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3224366 0.5028388), wk = 0.0222222 k( 28) = ( 0.1666667 -0.0595993 0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.0595993 0.2514194), wk = 0.0222222 k( 30) = ( 0.1666667 -0.0595993 0.5028388), wk = 0.0222222 k( 31) = ( 0.3333333 0.4064759 -0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.4064759 0.2514194), wk = 0.0222222 k( 33) = ( 0.3333333 0.4064759 0.5028388), wk = 0.0222222 k( 34) = ( 0.3333333 0.6693131 -0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.6693131 0.2514194), wk = 0.0222222 k( 36) = ( 0.3333333 0.6693131 0.5028388), wk = 0.0222222 k( 37) = ( 0.3333333 0.9321504 -0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.9321504 0.2514194), wk = 0.0222222 k( 39) = ( 0.3333333 0.9321504 0.5028388), wk = 0.0222222 k( 40) = ( 0.3333333 -0.3820360 0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.3820360 0.2514194), wk = 0.0222222 k( 42) = ( 0.3333333 -0.3820360 0.5028388), wk = 0.0222222 k( 43) = ( 0.3333333 -0.1191987 0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.1191987 0.2514194), wk = 0.0222222 k( 45) = ( 0.3333333 -0.1191987 0.5028388), wk = 0.0222222 k( 46) = ( 0.3333333 0.1436386 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 0.1436386 0.2514194), wk = 0.0222222 k( 48) = ( 0.3333333 0.1436386 0.5028388), wk = 0.0222222 k( 49) = ( -0.5000000 -0.6097138 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 -0.6097138 0.2514194), wk = 0.0111111 k( 51) = ( -0.5000000 -0.6097138 0.5028388), wk = 0.0111111 k( 52) = ( -0.5000000 -0.3468765 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 -0.3468765 0.2514194), wk = 0.0222222 k( 54) = ( -0.5000000 -0.3468765 0.5028388), wk = 0.0222222 k( 55) = ( -0.5000000 -0.0840392 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 -0.0840392 0.2514194), wk = 0.0222222 k( 57) = ( -0.5000000 -0.0840392 0.5028388), wk = 0.0222222 k( 58) = ( -0.5000000 -1.3982256 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -1.3982256 0.2514194), wk = 0.0111111 k( 60) = ( -0.5000000 -1.3982256 0.5028388), 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 = 0.0111111 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0222222 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0222222 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0111111 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0222222 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0222222 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0055556 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0111111 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0111111 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0111111 k( 14) = ( 0.1666667 0.0000000 0.2000000), wk = 0.0222222 k( 15) = ( 0.1666667 0.0000000 0.4000000), wk = 0.0222222 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0111111 k( 17) = ( 0.1666667 0.1666667 0.2000000), wk = 0.0222222 k( 18) = ( 0.1666667 0.1666667 0.4000000), wk = 0.0222222 k( 19) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0111111 k( 20) = ( 0.1666667 0.3333333 0.2000000), wk = 0.0222222 k( 21) = ( 0.1666667 0.3333333 0.4000000), wk = 0.0222222 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0111111 k( 23) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0222222 k( 24) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0222222 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0111111 k( 26) = ( 0.1666667 -0.3333333 0.2000000), wk = 0.0222222 k( 27) = ( 0.1666667 -0.3333333 0.4000000), wk = 0.0222222 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0111111 k( 29) = ( 0.1666667 -0.1666667 0.2000000), wk = 0.0222222 k( 30) = ( 0.1666667 -0.1666667 0.4000000), wk = 0.0222222 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0111111 k( 32) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0222222 k( 33) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0222222 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0111111 k( 35) = ( 0.3333333 0.1666667 0.2000000), wk = 0.0222222 k( 36) = ( 0.3333333 0.1666667 0.4000000), wk = 0.0222222 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0111111 k( 38) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0222222 k( 39) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0222222 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0111111 k( 41) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0222222 k( 42) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0222222 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0111111 k( 44) = ( 0.3333333 -0.3333333 0.2000000), wk = 0.0222222 k( 45) = ( 0.3333333 -0.3333333 0.4000000), wk = 0.0222222 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0111111 k( 47) = ( 0.3333333 -0.1666667 0.2000000), wk = 0.0222222 k( 48) = ( 0.3333333 -0.1666667 0.4000000), wk = 0.0222222 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0055556 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0111111 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0111111 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0111111 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0222222 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0222222 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0111111 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0222222 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0222222 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0055556 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0111111 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0111111 Dense grid: 109637 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 32613 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 186, 34) NL pseudopotentials 0.18 Mb ( 93, 128) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2286) G-vector shells 0.01 Mb ( 1172) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 186, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.13 Mb ( 128, 2, 34) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 25.98166, renormalised to 26.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 57.7 secs per-process dynamical memory: 50.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.68E-04, avg # of iterations = 2.1 total cpu time spent up to now is 78.0 secs total energy = -146.12339125 Ry Harris-Foulkes estimate = -146.17206917 Ry estimated scf accuracy < 0.13037162 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 87.0 secs total energy = -146.14101676 Ry Harris-Foulkes estimate = -146.14989843 Ry estimated scf accuracy < 0.03178523 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 1.4 total cpu time spent up to now is 94.6 secs total energy = -146.14318953 Ry Harris-Foulkes estimate = -146.14509137 Ry estimated scf accuracy < 0.00833526 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.21E-05, avg # of iterations = 2.2 total cpu time spent up to now is 102.5 secs total energy = -146.14347909 Ry Harris-Foulkes estimate = -146.14393822 Ry estimated scf accuracy < 0.00184677 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.10E-06, avg # of iterations = 3.8 total cpu time spent up to now is 113.5 secs total energy = -146.14390525 Ry Harris-Foulkes estimate = -146.14404196 Ry estimated scf accuracy < 0.00030651 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 4.7 total cpu time spent up to now is 128.4 secs total energy = -146.14401982 Ry Harris-Foulkes estimate = -146.14426811 Ry estimated scf accuracy < 0.00089281 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-06, avg # of iterations = 2.4 total cpu time spent up to now is 137.9 secs total energy = -146.14412901 Ry Harris-Foulkes estimate = -146.14413183 Ry estimated scf accuracy < 0.00000750 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.88E-08, avg # of iterations = 4.7 total cpu time spent up to now is 152.2 secs total energy = -146.14413557 Ry Harris-Foulkes estimate = -146.14413576 Ry estimated scf accuracy < 0.00000083 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 3.5 total cpu time spent up to now is 163.0 secs total energy = -146.14413569 Ry Harris-Foulkes estimate = -146.14413600 Ry estimated scf accuracy < 0.00000070 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 2.1 total cpu time spent up to now is 171.9 secs total energy = -146.14413586 Ry Harris-Foulkes estimate = -146.14413585 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-11, avg # of iterations = 4.4 total cpu time spent up to now is 186.2 secs total energy = -146.14413588 Ry Harris-Foulkes estimate = -146.14413588 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.45E-11, avg # of iterations = 1.7 total cpu time spent up to now is 193.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4077 PWs) bands (ev): 3.0992 3.0992 4.0862 4.0862 4.2061 4.2061 4.3115 4.3115 4.5187 4.5187 4.6325 4.6325 5.2017 5.2017 5.4233 5.4233 5.6506 5.6506 5.8743 5.8743 6.1527 6.1527 6.5123 6.5123 9.1395 9.1395 9.1427 9.1427 9.8426 9.8426 9.9113 9.9113 10.4911 10.4911 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2514 ( 4086 PWs) bands (ev): 3.5148 3.5148 4.0467 4.0467 4.3255 4.3255 4.4713 4.4713 4.7490 4.7490 4.8714 4.8714 5.1230 5.1230 5.5144 5.5144 5.6427 5.6427 5.8193 5.8193 5.9923 5.9923 6.7818 6.7818 8.5416 8.5416 9.1824 9.1824 9.5835 9.5835 9.7455 9.7455 9.8556 9.8556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5028 ( 4122 PWs) bands (ev): 4.2220 4.2220 4.4838 4.4838 4.6341 4.6341 4.7801 4.7801 4.8579 4.8579 4.9748 4.9748 5.1581 5.1581 5.2003 5.2003 5.6717 5.6717 5.9454 5.9454 6.0398 6.0398 6.9856 6.9856 7.8918 7.8918 8.8860 8.8860 9.1016 9.1016 9.2702 9.2702 9.6151 9.6152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2628-0.0000 ( 4096 PWs) bands (ev): 3.5356 3.5356 4.2113 4.2113 4.3181 4.3181 4.4740 4.4740 4.6520 4.6520 4.7816 4.7816 5.1341 5.1341 5.4471 5.4471 5.6291 5.6291 5.8830 5.8830 6.1125 6.1125 6.6568 6.6568 8.4635 8.4635 8.8347 8.8347 9.3001 9.3001 10.0649 10.0649 10.1656 10.1656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2628 0.2514 ( 4090 PWs) bands (ev): 3.8336 3.8336 4.1970 4.1970 4.4964 4.4964 4.6215 4.6215 4.7112 4.7112 4.9549 4.9549 5.1774 5.1774 5.4282 5.4282 5.6170 5.6170 5.8123 5.8123 6.0215 6.0215 6.9309 6.9309 8.4300 8.4300 8.6790 8.6790 9.0329 9.0329 9.6147 9.6147 9.9058 9.9058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2628 0.5028 ( 4107 PWs) bands (ev): 4.2892 4.2892 4.4124 4.4124 4.7421 4.7421 4.8439 4.8439 4.9622 4.9622 5.0613 5.0613 5.1847 5.1847 5.2942 5.2942 5.6596 5.6596 5.7740 5.7740 6.1858 6.1858 6.8072 6.8072 8.2168 8.2168 8.7393 8.7393 8.8904 8.8904 9.1310 9.1310 9.5413 9.5420 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 0.9160 0.9160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5257-0.0000 ( 4081 PWs) bands (ev): 4.3330 4.3330 4.3938 4.3938 4.5122 4.5122 4.7799 4.7799 4.9076 4.9076 5.0934 5.0934 5.2625 5.2625 5.5157 5.5157 5.6348 5.6348 5.9228 5.9228 6.0360 6.0360 6.8781 6.8781 7.6499 7.6499 8.3729 8.3729 8.5426 8.5426 9.6146 9.6146 10.3251 10.3251 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5257 0.2514 ( 4084 PWs) bands (ev): 4.2471 4.2471 4.4290 4.4290 4.5714 4.5714 4.6773 4.6773 4.9254 4.9254 5.1922 5.1922 5.3793 5.3793 5.5359 5.5359 5.7308 5.7308 5.8857 5.8857 6.1487 6.1487 6.8981 6.8981 7.7547 7.7547 8.2111 8.2111 8.8434 8.8434 9.3402 9.3402 9.9575 9.9576 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 0.9430 0.9430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5257 0.5028 ( 4082 PWs) bands (ev): 4.2070 4.2070 4.3363 4.3363 4.6118 4.6118 4.7658 4.7658 5.0515 5.0515 5.2778 5.2778 5.4528 5.4528 5.5554 5.5554 5.7013 5.7013 5.8154 5.8154 6.3853 6.3853 6.5638 6.5638 8.3121 8.3121 8.5966 8.5966 9.0777 9.0777 9.1349 9.1349 9.6739 9.6739 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 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7885 0.0000 ( 4078 PWs) bands (ev): 4.4815 4.4815 4.5609 4.5609 4.6345 4.6345 4.7307 4.7307 4.8717 4.8717 5.1193 5.1193 5.5391 5.5391 5.8442 5.8442 5.9199 5.9199 5.9766 5.9766 6.3997 6.3997 6.5187 6.5187 7.6443 7.6443 7.7281 7.7281 8.8226 8.8226 9.1738 9.1738 9.6168 9.6168 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 k = 0.0000-0.7885 0.2514 ( 4086 PWs) bands (ev): 4.2666 4.2666 4.5332 4.5332 4.5874 4.5874 4.6458 4.6458 4.8791 4.8791 5.3371 5.3371 5.5338 5.5338 5.6305 5.6305 5.9756 5.9756 6.0408 6.0408 6.5254 6.5254 6.6486 6.6486 7.7721 7.7721 7.9571 7.9571 8.3449 8.3449 9.5276 9.5276 9.6373 9.6373 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7885 0.5028 ( 4076 PWs) bands (ev): 4.1239 4.1239 4.3350 4.3350 4.4969 4.4969 4.6771 4.6771 5.0246 5.0246 5.3356 5.3356 5.3846 5.3846 5.5630 5.5630 5.9599 5.9599 6.0231 6.0231 6.3561 6.3561 6.7092 6.7092 8.4497 8.4497 8.7768 8.7768 8.8533 8.8533 9.1319 9.1319 9.5742 9.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2032-0.0000 ( 4096 PWs) bands (ev): 3.5356 3.5356 4.2113 4.2113 4.3181 4.3181 4.4740 4.4740 4.6520 4.6520 4.7816 4.7816 5.1341 5.1341 5.4471 5.4471 5.6291 5.6291 5.8830 5.8830 6.1125 6.1125 6.6568 6.6568 8.4635 8.4635 8.8347 8.8347 9.3001 9.3001 10.0649 10.0649 10.1656 10.1656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2032 0.2514 ( 4090 PWs) bands (ev): 3.8336 3.8336 4.1970 4.1970 4.4964 4.4964 4.6215 4.6215 4.7112 4.7112 4.9549 4.9549 5.1774 5.1774 5.4282 5.4282 5.6170 5.6170 5.8123 5.8123 6.0215 6.0215 6.9309 6.9309 8.4300 8.4300 8.6790 8.6790 9.0329 9.0329 9.6147 9.6147 9.9058 9.9058 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2032 0.5028 ( 4107 PWs) bands (ev): 4.2892 4.2892 4.4124 4.4124 4.7421 4.7421 4.8439 4.8439 4.9622 4.9622 5.0613 5.0613 5.1847 5.1847 5.2942 5.2942 5.6596 5.6596 5.7740 5.7740 6.1858 6.1858 6.8072 6.8072 8.2168 8.2168 8.7393 8.7393 8.8904 8.8904 9.1310 9.1310 9.5417 9.5419 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 0.9160 0.9160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4661-0.0000 ( 4089 PWs) bands (ev): 4.2986 4.2986 4.3368 4.3368 4.4996 4.4996 4.8162 4.8162 4.9728 4.9728 5.0822 5.0822 5.3012 5.3012 5.5260 5.5260 5.6892 5.6892 5.9117 5.9117 6.0134 6.0134 6.9978 6.9978 7.0867 7.0867 8.3922 8.3922 8.5654 8.5654 9.7813 9.7813 10.3870 10.3870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4661 0.2514 ( 4083 PWs) bands (ev): 4.1836 4.1836 4.3878 4.3878 4.5836 4.5836 4.7669 4.7669 4.9539 4.9539 5.2192 5.2192 5.4108 5.4108 5.5510 5.5510 5.6916 5.6916 5.8162 5.8162 6.2071 6.2071 6.8940 6.8940 7.4792 7.4792 8.0252 8.0252 8.7442 8.7442 9.7811 9.7811 10.0509 10.0509 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 k = 0.1667 0.4661 0.5028 ( 4095 PWs) bands (ev): 4.1351 4.1351 4.2873 4.2873 4.7063 4.7063 4.8441 4.8441 5.0425 5.0425 5.3212 5.3212 5.4486 5.4486 5.5767 5.5767 5.7060 5.7060 5.8203 5.8203 6.3894 6.3894 6.4369 6.4369 8.1648 8.1648 8.3655 8.3655 8.9557 8.9557 9.4437 9.4437 9.6460 9.6460 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 0.9980 0.9980 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7289-0.0000 ( 4086 PWs) bands (ev): 4.4455 4.4455 4.5550 4.5550 4.5965 4.5965 4.7931 4.7931 4.8887 4.8887 5.1984 5.1984 5.5353 5.5353 5.7377 5.7377 5.8783 5.8783 6.0299 6.0299 6.4027 6.4027 6.6523 6.6523 7.5059 7.5059 7.6599 7.6599 8.3993 8.3993 9.6534 9.6534 9.9274 9.9274 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 k = 0.1667 0.7289 0.2514 ( 4085 PWs) bands (ev): 4.2420 4.2420 4.4177 4.4177 4.6146 4.6146 4.7621 4.7621 4.8971 4.8971 5.3463 5.3463 5.5496 5.5496 5.6143 5.6143 5.9894 5.9894 6.0758 6.0758 6.6074 6.6074 6.7237 6.7237 7.2162 7.2162 7.8301 7.8301 8.7238 8.7238 9.3560 9.3560 9.9884 9.9884 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 k = 0.1667 0.7289 0.5028 ( 4070 PWs) bands (ev): 4.0754 4.0754 4.2377 4.2377 4.5719 4.5719 4.7466 4.7466 5.0319 5.0319 5.3030 5.3030 5.4324 5.4324 5.6579 5.6579 5.9492 5.9492 6.0249 6.0249 6.3856 6.3856 6.6978 6.6978 7.9893 7.9893 8.5266 8.5266 8.9838 8.9838 9.2853 9.2853 9.9018 9.9018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5853 0.0000 ( 4069 PWs) bands (ev): 4.3529 4.3529 4.4767 4.4767 4.5658 4.5658 4.6981 4.6981 4.8174 4.8174 5.0895 5.0895 5.2813 5.2813 5.4923 5.4923 5.5965 5.5965 5.9397 5.9397 6.1313 6.1313 7.0245 7.0245 7.9582 7.9582 8.3420 8.3420 8.6850 8.6850 9.6759 9.6759 9.9427 9.9427 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5853 0.2514 ( 4078 PWs) bands (ev): 4.3099 4.3099 4.4430 4.4430 4.5272 4.5272 4.6872 4.6872 4.8338 4.8338 5.1283 5.1283 5.4311 5.4311 5.5623 5.5623 5.7280 5.7280 6.0257 6.0257 6.1168 6.1168 6.9604 6.9604 7.9913 7.9913 8.4100 8.4100 8.7711 8.7711 9.4521 9.4521 9.5672 9.5672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5853 0.5028 ( 4085 PWs) bands (ev): 4.2917 4.2917 4.3390 4.3390 4.5191 4.5191 4.6732 4.6732 5.0491 5.0491 5.2575 5.2575 5.4424 5.4424 5.5777 5.5777 5.7112 5.7112 5.8649 5.8649 6.5127 6.5127 6.7114 6.7114 8.2024 8.2024 8.3946 8.3946 9.1828 9.1828 9.3084 9.3084 9.9242 9.9242 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 0.9692 0.9692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3224 0.0000 ( 4093 PWs) bands (ev): 3.8329 3.8329 4.3245 4.3245 4.3811 4.3811 4.4161 4.4161 4.5861 4.5861 4.7561 4.7561 4.9943 4.9943 5.4403 5.4403 5.5572 5.5572 5.9288 5.9288 6.0768 6.0768 6.6545 6.6545 8.6621 8.6621 8.9676 8.9676 9.0822 9.0822 10.0026 10.0026 10.2841 10.2841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3224 0.2514 ( 4076 PWs) bands (ev): 4.0804 4.0804 4.2781 4.2781 4.4897 4.4897 4.6058 4.6058 4.7404 4.7404 4.8847 4.8847 5.0804 5.0804 5.3681 5.3681 5.6398 5.6398 5.8068 5.8068 6.0087 6.0087 6.9458 6.9458 8.1841 8.1841 8.8835 8.8835 9.2494 9.2494 9.5060 9.5060 10.2306 10.2306 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3224 0.5028 ( 4093 PWs) bands (ev): 4.3557 4.3557 4.5294 4.5294 4.6475 4.6475 4.7827 4.7827 4.9460 4.9460 5.0918 5.0918 5.2222 5.2222 5.4002 5.4002 5.6030 5.6030 5.7967 5.7967 6.1083 6.1083 6.8786 6.8786 7.8021 7.8021 8.4806 8.4806 9.3558 9.3558 9.4889 9.4889 9.7262 9.7262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0596 0.0000 ( 4069 PWs) bands (ev): 3.2937 3.2937 4.1560 4.1560 4.2382 4.2382 4.2933 4.2933 4.4609 4.4609 4.6140 4.6140 5.0934 5.0934 5.4454 5.4454 5.6524 5.6524 5.8810 5.8810 6.1136 6.1136 6.5075 6.5075 9.0170 9.0170 9.2089 9.2089 9.6214 9.6214 10.1015 10.1015 10.6072 10.6073 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0596 0.2514 ( 4093 PWs) bands (ev): 3.6898 3.6898 4.0979 4.0979 4.3955 4.3955 4.4247 4.4247 4.7259 4.7259 4.8395 4.8395 5.0462 5.0462 5.5151 5.5151 5.6055 5.6055 5.8081 5.8081 5.9954 5.9954 6.7788 6.7788 8.4086 8.4086 9.1064 9.1064 9.5815 9.5815 9.7417 9.7417 9.9784 9.9784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0596 0.5028 ( 4105 PWs) bands (ev): 4.2562 4.2562 4.5924 4.5924 4.6689 4.6689 4.7495 4.7495 4.8731 4.8731 5.0129 5.0129 5.1282 5.1282 5.1829 5.1829 5.6330 5.6330 5.9152 5.9152 5.9969 5.9969 6.9303 6.9303 7.7768 7.7768 8.8064 8.8064 9.3411 9.3411 9.3789 9.3789 9.5887 9.5887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4065-0.0000 ( 4081 PWs) bands (ev): 4.3330 4.3330 4.3938 4.3938 4.5122 4.5122 4.7799 4.7799 4.9076 4.9076 5.0934 5.0934 5.2625 5.2625 5.5157 5.5157 5.6348 5.6348 5.9228 5.9228 6.0360 6.0360 6.8781 6.8781 7.6499 7.6499 8.3729 8.3729 8.5426 8.5426 9.6146 9.6146 10.3251 10.3251 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4065 0.2514 ( 4084 PWs) bands (ev): 4.2471 4.2471 4.4290 4.4290 4.5714 4.5714 4.6773 4.6773 4.9254 4.9254 5.1922 5.1922 5.3793 5.3793 5.5359 5.5359 5.7308 5.7308 5.8857 5.8857 6.1487 6.1487 6.8981 6.8981 7.7547 7.7547 8.2111 8.2111 8.8434 8.8434 9.3402 9.3402 9.9576 9.9576 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 0.9430 0.9430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4065 0.5028 ( 4082 PWs) bands (ev): 4.2070 4.2070 4.3363 4.3363 4.6118 4.6118 4.7658 4.7658 5.0515 5.0515 5.2778 5.2778 5.4528 5.4528 5.5554 5.5554 5.7013 5.7013 5.8154 5.8154 6.3853 6.3853 6.5638 6.5638 8.3121 8.3121 8.5966 8.5966 9.0777 9.0777 9.1349 9.1349 9.6739 9.6739 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 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6693-0.0000 ( 4086 PWs) bands (ev): 4.4455 4.4455 4.5550 4.5550 4.5965 4.5965 4.7931 4.7931 4.8887 4.8887 5.1984 5.1984 5.5353 5.5353 5.7377 5.7377 5.8783 5.8783 6.0299 6.0299 6.4027 6.4027 6.6523 6.6523 7.5059 7.5059 7.6599 7.6599 8.3993 8.3993 9.6534 9.6534 9.9274 9.9274 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 k = 0.3333 0.6693 0.2514 ( 4085 PWs) bands (ev): 4.2420 4.2420 4.4177 4.4177 4.6146 4.6146 4.7621 4.7621 4.8971 4.8971 5.3463 5.3463 5.5496 5.5496 5.6143 5.6143 5.9894 5.9894 6.0758 6.0758 6.6074 6.6074 6.7237 6.7237 7.2162 7.2162 7.8301 7.8301 8.7238 8.7238 9.3560 9.3560 9.9884 9.9884 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 k = 0.3333 0.6693 0.5028 ( 4070 PWs) bands (ev): 4.0754 4.0754 4.2377 4.2377 4.5719 4.5719 4.7466 4.7466 5.0319 5.0319 5.3030 5.3030 5.4324 5.4324 5.6579 5.6579 5.9492 5.9492 6.0249 6.0249 6.3856 6.3856 6.6978 6.6978 7.9893 7.9893 8.5266 8.5266 8.9838 8.9838 9.2853 9.2853 9.9018 9.9018 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9322-0.0000 ( 4084 PWs) bands (ev): 4.3179 4.3179 4.5154 4.5154 4.6233 4.6233 4.6610 4.6610 4.7902 4.7902 5.0672 5.0672 5.2973 5.2973 5.4829 5.4829 5.6251 5.6251 5.9448 5.9448 6.2298 6.2298 7.1457 7.1457 7.7461 7.7461 8.3678 8.3678 8.9891 8.9891 9.2933 9.2933 10.3131 10.3131 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9322 0.2514 ( 4088 PWs) bands (ev): 4.2924 4.2924 4.4001 4.4001 4.5574 4.5574 4.7159 4.7159 4.8101 4.8101 5.1215 5.1215 5.4533 5.4533 5.6345 5.6345 5.6846 5.6846 6.0195 6.0195 6.2411 6.2411 6.9817 6.9817 7.9999 7.9999 8.1350 8.1350 9.0397 9.0397 9.3133 9.3133 9.7151 9.7151 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9322 0.5028 ( 4080 PWs) bands (ev): 4.2660 4.2660 4.2856 4.2856 4.5510 4.5510 4.6622 4.6622 5.0551 5.0551 5.2581 5.2581 5.4477 5.4477 5.6013 5.6013 5.7285 5.7285 5.9212 5.9212 6.6948 6.6948 6.7595 6.7595 7.7828 7.7828 8.2278 8.2278 9.3168 9.3168 9.4201 9.4201 10.1132 10.1132 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 0.8289 0.8289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3820 0.0000 ( 4076 PWs) bands (ev): 4.0435 4.0435 4.3769 4.3769 4.4188 4.4188 4.5364 4.5364 4.6083 4.6083 4.7761 4.7761 4.9313 4.9313 5.3511 5.3511 5.5151 5.5151 5.9766 5.9766 6.0856 6.0856 6.4769 6.4769 8.7039 8.7039 8.7864 8.7864 9.0289 9.0289 10.1344 10.1344 10.3556 10.3556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3820 0.2514 ( 4084 PWs) bands (ev): 4.2410 4.2410 4.3255 4.3255 4.5269 4.5269 4.6424 4.6424 4.7833 4.7833 4.8732 4.8732 5.0464 5.0464 5.3654 5.3654 5.6778 5.6778 5.7712 5.7712 6.0656 6.0656 6.6891 6.6891 8.1193 8.1193 8.6929 8.6929 9.1518 9.1518 9.9647 9.9647 10.1902 10.1902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3820 0.5028 ( 4085 PWs) bands (ev): 4.4275 4.4275 4.5504 4.5504 4.6159 4.6159 4.7214 4.7214 4.9025 4.9025 5.0690 5.0690 5.3469 5.3469 5.5689 5.5689 5.5996 5.5996 5.8702 5.8702 6.0795 6.0795 6.8870 6.8870 7.4646 7.4646 7.9869 7.9869 9.5356 9.5356 9.8905 9.8905 10.3478 10.3478 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 k = 0.3333-0.1192 0.0000 ( 4086 PWs) bands (ev): 3.7248 3.7248 4.1331 4.1331 4.3062 4.3062 4.3922 4.3922 4.4573 4.4573 4.6377 4.6377 4.9040 4.9040 5.4771 5.4771 5.6348 5.6348 5.8916 5.8916 6.0245 6.0245 6.3246 6.3246 8.7579 8.7579 9.2363 9.2363 9.3146 9.3146 10.2953 10.2953 10.5220 10.5221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1192 0.2514 ( 4093 PWs) bands (ev): 4.0447 4.0447 4.1862 4.1862 4.3882 4.3882 4.5495 4.5495 4.7233 4.7233 4.8342 4.8342 4.9106 4.9106 5.5104 5.5104 5.5622 5.5622 5.8005 5.8005 5.9743 5.9743 6.4992 6.4992 8.1640 8.1640 8.9256 8.9256 9.3771 9.3771 10.0445 10.0445 10.5431 10.5431 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 0.9981 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1192 0.5028 ( 4098 PWs) bands (ev): 4.3653 4.3653 4.6003 4.6003 4.7167 4.7167 4.7625 4.7625 4.9403 4.9403 5.0346 5.0346 5.1973 5.1973 5.3015 5.3015 5.5707 5.5707 5.8198 5.8198 5.9446 5.9446 6.5815 6.5815 7.6886 7.6886 8.4636 8.4636 9.5854 9.5854 9.7532 9.7532 9.9326 9.9326 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1436-0.0000 ( 4093 PWs) bands (ev): 3.8329 3.8329 4.3245 4.3245 4.3811 4.3811 4.4161 4.4161 4.5861 4.5861 4.7561 4.7561 4.9943 4.9943 5.4403 5.4403 5.5572 5.5572 5.9288 5.9288 6.0768 6.0768 6.6545 6.6545 8.6621 8.6621 8.9676 8.9676 9.0822 9.0822 10.0026 10.0026 10.2841 10.2841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1436 0.2514 ( 4076 PWs) bands (ev): 4.0804 4.0804 4.2781 4.2781 4.4897 4.4897 4.6058 4.6058 4.7404 4.7404 4.8847 4.8847 5.0804 5.0804 5.3681 5.3681 5.6398 5.6398 5.8068 5.8068 6.0087 6.0087 6.9458 6.9458 8.1841 8.1841 8.8835 8.8835 9.2494 9.2494 9.5060 9.5060 10.2306 10.2308 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1436 0.5028 ( 4093 PWs) bands (ev): 4.3557 4.3557 4.5294 4.5294 4.6475 4.6475 4.7827 4.7827 4.9460 4.9460 5.0918 5.0918 5.2222 5.2222 5.4002 5.4002 5.6030 5.6030 5.7967 5.7967 6.1083 6.1083 6.8786 6.8786 7.8021 7.8021 8.4806 8.4806 9.3558 9.3558 9.4889 9.4889 9.7262 9.7262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6097 0.0000 ( 4078 PWs) bands (ev): 4.4815 4.4815 4.5609 4.5609 4.6345 4.6345 4.7307 4.7307 4.8717 4.8717 5.1193 5.1193 5.5391 5.5391 5.8442 5.8442 5.9199 5.9199 5.9766 5.9766 6.3997 6.3997 6.5187 6.5187 7.6443 7.6443 7.7281 7.7281 8.8226 8.8226 9.1738 9.1738 9.6168 9.6168 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 k =-0.5000-0.6097 0.2514 ( 4086 PWs) bands (ev): 4.2666 4.2666 4.5332 4.5332 4.5874 4.5874 4.6458 4.6458 4.8791 4.8791 5.3371 5.3371 5.5338 5.5338 5.6305 5.6305 5.9756 5.9756 6.0408 6.0408 6.5254 6.5254 6.6486 6.6486 7.7721 7.7721 7.9571 7.9571 8.3449 8.3449 9.5276 9.5276 9.6373 9.6373 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.6097 0.5028 ( 4076 PWs) bands (ev): 4.1239 4.1239 4.3350 4.3350 4.4969 4.4969 4.6771 4.6771 5.0246 5.0246 5.3356 5.3356 5.3846 5.3846 5.5630 5.5630 5.9599 5.9599 6.0231 6.0231 6.3561 6.3561 6.7092 6.7092 8.4497 8.4497 8.7768 8.7768 8.8533 8.8533 9.1319 9.1319 9.5742 9.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3469 0.0000 ( 4069 PWs) bands (ev): 4.3529 4.3529 4.4767 4.4767 4.5658 4.5658 4.6981 4.6981 4.8174 4.8174 5.0895 5.0895 5.2813 5.2813 5.4923 5.4923 5.5965 5.5965 5.9397 5.9397 6.1313 6.1313 7.0245 7.0245 7.9582 7.9582 8.3420 8.3420 8.6850 8.6850 9.6759 9.6759 9.9427 9.9427 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3469 0.2514 ( 4078 PWs) bands (ev): 4.3099 4.3099 4.4430 4.4430 4.5272 4.5272 4.6872 4.6872 4.8338 4.8338 5.1283 5.1283 5.4311 5.4311 5.5623 5.5623 5.7280 5.7280 6.0257 6.0257 6.1168 6.1168 6.9604 6.9604 7.9913 7.9913 8.4100 8.4100 8.7711 8.7711 9.4521 9.4521 9.5672 9.5672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3469 0.5028 ( 4085 PWs) bands (ev): 4.2917 4.2917 4.3390 4.3390 4.5191 4.5191 4.6732 4.6732 5.0491 5.0491 5.2575 5.2575 5.4424 5.4424 5.5777 5.5777 5.7112 5.7112 5.8649 5.8649 6.5127 6.5127 6.7114 6.7114 8.2024 8.2024 8.3946 8.3946 9.1828 9.1828 9.3084 9.3084 9.9242 9.9242 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 0.9692 0.9692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0840 0.0000 ( 4076 PWs) bands (ev): 4.0435 4.0435 4.3769 4.3769 4.4188 4.4188 4.5364 4.5364 4.6083 4.6083 4.7761 4.7761 4.9313 4.9313 5.3511 5.3511 5.5151 5.5151 5.9766 5.9766 6.0856 6.0856 6.4769 6.4769 8.7039 8.7039 8.7864 8.7864 9.0289 9.0289 10.1344 10.1344 10.3556 10.3556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0840 0.2514 ( 4084 PWs) bands (ev): 4.2410 4.2410 4.3255 4.3255 4.5269 4.5269 4.6424 4.6424 4.7833 4.7833 4.8732 4.8732 5.0464 5.0464 5.3654 5.3654 5.6778 5.6778 5.7712 5.7712 6.0656 6.0656 6.6891 6.6891 8.1193 8.1193 8.6929 8.6929 9.1518 9.1518 9.9647 9.9647 10.1902 10.1902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0840 0.5028 ( 4085 PWs) bands (ev): 4.4275 4.4275 4.5504 4.5504 4.6159 4.6159 4.7214 4.7214 4.9025 4.9025 5.0690 5.0690 5.3469 5.3469 5.5689 5.5689 5.5996 5.5996 5.8702 5.8702 6.0795 6.0795 6.8870 6.8870 7.4646 7.4646 7.9869 7.9869 9.5356 9.5356 9.8905 9.8905 10.3478 10.3478 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 k =-0.5000-1.3982 0.0000 ( 4076 PWs) bands (ev): 3.8446 3.8446 4.2098 4.2098 4.3911 4.3911 4.3993 4.3993 4.5643 4.5643 4.7055 4.7055 4.8150 4.8150 5.4825 5.4825 5.6380 5.6380 5.8475 5.8475 5.9825 5.9825 6.0884 6.0884 8.6067 8.6067 9.1699 9.1699 9.2856 9.2856 10.1423 10.1423 10.3583 10.3583 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3982 0.2514 ( 4100 PWs) bands (ev): 4.0929 4.0929 4.2138 4.2138 4.5630 4.5630 4.6155 4.6155 4.7537 4.7537 4.8648 4.8648 4.8976 4.8976 5.4828 5.4828 5.6657 5.6657 5.8089 5.8089 5.9484 5.9484 6.0290 6.0290 8.2982 8.2982 8.5828 8.5828 9.3308 9.3308 10.3661 10.3661 10.9338 10.9338 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 0.0268 0.0268 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.3982 0.5028 ( 4078 PWs) bands (ev): 4.4319 4.4319 4.5609 4.5609 4.7042 4.7042 4.7954 4.7954 4.9283 4.9283 5.0249 5.0249 5.3362 5.3362 5.5195 5.5195 5.5727 5.5727 5.7711 5.7711 5.9463 5.9463 6.1506 6.1506 7.8975 7.8975 8.0503 8.0503 9.6639 9.6639 10.0236 10.0236 10.3957 10.3958 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 the Fermi energy is 8.2493 ev ! total energy = -146.14413589 Ry Harris-Foulkes estimate = -146.14413588 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -39.25865415 Ry hartree contribution = 42.08803651 Ry xc contribution = -51.36958144 Ry ewald contribution = -97.60384494 Ry smearing contrib. (-TS) = -0.00009186 Ry convergence has been achieved in 12 iterations Writing output data file LaPd.save init_run : 15.82s CPU 31.88s WALL ( 1 calls) electrons : 132.14s CPU 136.22s WALL ( 1 calls) Called by init_run: wfcinit : 5.45s CPU 6.69s WALL ( 1 calls) potinit : 0.57s CPU 2.65s WALL ( 1 calls) Called by electrons: c_bands : 110.21s CPU 111.48s WALL ( 13 calls) sum_band : 18.18s CPU 18.97s WALL ( 13 calls) v_of_rho : 0.35s CPU 1.42s WALL ( 13 calls) v_h : 0.02s CPU 0.17s WALL ( 13 calls) v_xc : 0.33s CPU 0.93s WALL ( 13 calls) newd : 2.81s CPU 3.26s WALL ( 13 calls) mix_rho : 0.52s CPU 1.62s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.43s WALL ( 1620 calls) cegterg : 103.67s CPU 104.35s WALL ( 780 calls) Called by sum_band: sum_band:bec : 0.72s CPU 1.06s WALL ( 780 calls) addusdens : 0.98s CPU 1.02s WALL ( 13 calls) Called by *egterg: h_psi : 72.65s CPU 74.75s WALL ( 3052 calls) s_psi : 5.05s CPU 5.10s WALL ( 3052 calls) g_psi : 0.12s CPU 0.15s WALL ( 2212 calls) cdiaghg : 15.91s CPU 15.73s WALL ( 2932 calls) cegterg:over : 6.33s CPU 5.65s WALL ( 2212 calls) cegterg:upda : 0.71s CPU 1.43s WALL ( 2212 calls) cegterg:last : 0.51s CPU 0.83s WALL ( 883 calls) Called by h_psi: h_psi:vloc : 58.70s CPU 59.91s WALL ( 3052 calls) h_psi:vnl : 13.88s CPU 14.68s WALL ( 3052 calls) add_vuspsi : 4.48s CPU 5.67s WALL ( 3052 calls) General routines calbec : 12.39s CPU 11.51s WALL ( 3832 calls) fft : 1.31s CPU 2.35s WALL ( 397 calls) ffts : 0.10s CPU 0.10s WALL ( 104 calls) fftw : 63.57s CPU 64.07s WALL ( 368776 calls) interpolate : 0.31s CPU 0.32s WALL ( 104 calls) Parallel routines fft_scatter : 39.13s CPU 39.75s WALL ( 369277 calls) PWSCF : 2m35.11s CPU 3m24.87s WALL This run was terminated on: 11:10:48 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=