Program PWSCF v.5.1.1 starts on 23Jul2015 at 16:59: 6 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 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 36 36 11 1366 1366 231 Max 37 37 12 1369 1369 236 Sum 1755 1755 533 65647 65647 11179 bravais-lattice index = 14 lattice parameter (alat) = 13.4480 a.u. unit-cell volume = 1374.7197 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 13.447954 celldm(2)= 1.000000 celldm(3)= 0.930941 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.794558 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.794558 0.607189 0.000000 ) a(3) = ( 0.000000 0.000000 0.930941 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.308585 -0.000000 ) b(2) = ( 0.000000 1.646935 -0.000000 ) b(3) = ( 0.000000 0.000000 1.074182 ) 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 Si read from file: /home/autes/Pseudo/Si.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: fdd4f0c14d34ff7e95251eb8672b2767 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Si 4.00 28.08550 Si( 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 ) ( -0.4654703 ) 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 ) ( -0.4654703 ) 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 = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2685456), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5370912), wk = 0.0069444 k( 4) = ( 0.0000000 0.2744892 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.2744892 0.2685456), wk = 0.0277778 k( 6) = ( 0.0000000 0.2744892 -0.5370912), wk = 0.0138889 k( 7) = ( 0.0000000 0.5489783 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.5489783 0.2685456), wk = 0.0277778 k( 9) = ( 0.0000000 0.5489783 -0.5370912), wk = 0.0138889 k( 10) = ( 0.0000000 -0.8234675 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.8234675 0.2685456), wk = 0.0138889 k( 12) = ( 0.0000000 -0.8234675 -0.5370912), wk = 0.0069444 k( 13) = ( 0.1666667 0.2180975 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.2180975 0.2685456), wk = 0.0277778 k( 15) = ( 0.1666667 0.2180975 -0.5370912), wk = 0.0138889 k( 16) = ( 0.1666667 0.4925867 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.4925867 0.2685456), wk = 0.0277778 k( 18) = ( 0.1666667 0.4925867 -0.5370912), wk = 0.0138889 k( 19) = ( 0.1666667 0.7670758 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.7670758 0.2685456), wk = 0.0277778 k( 21) = ( 0.1666667 0.7670758 -0.5370912), wk = 0.0138889 k( 22) = ( 0.1666667 -0.6053700 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.6053700 0.2685456), wk = 0.0277778 k( 24) = ( 0.1666667 -0.6053700 -0.5370912), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3308808 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3308808 0.2685456), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3308808 -0.5370912), wk = 0.0138889 k( 28) = ( 0.1666667 -0.0563917 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.0563917 0.2685456), wk = 0.0277778 k( 30) = ( 0.1666667 -0.0563917 -0.5370912), wk = 0.0138889 k( 31) = ( 0.3333333 0.4361950 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.4361950 0.2685456), wk = 0.0277778 k( 33) = ( 0.3333333 0.4361950 -0.5370912), wk = 0.0138889 k( 34) = ( 0.3333333 0.7106842 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.7106842 0.2685456), wk = 0.0277778 k( 36) = ( 0.3333333 0.7106842 -0.5370912), wk = 0.0138889 k( 37) = ( 0.3333333 0.9851733 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.9851733 0.2685456), wk = 0.0277778 k( 39) = ( 0.3333333 0.9851733 -0.5370912), wk = 0.0138889 k( 40) = ( 0.3333333 -0.3872725 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.3872725 0.2685456), wk = 0.0277778 k( 42) = ( 0.3333333 -0.3872725 -0.5370912), wk = 0.0138889 k( 43) = ( 0.3333333 -0.1127833 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.1127833 0.2685456), wk = 0.0277778 k( 45) = ( 0.3333333 -0.1127833 -0.5370912), wk = 0.0138889 k( 46) = ( 0.3333333 0.1617058 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.1617058 0.2685456), wk = 0.0277778 k( 48) = ( 0.3333333 0.1617058 -0.5370912), wk = 0.0138889 k( 49) = ( -0.5000000 -0.6542925 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.6542925 0.2685456), wk = 0.0138889 k( 51) = ( -0.5000000 -0.6542925 -0.5370912), wk = 0.0069444 k( 52) = ( -0.5000000 -0.3798034 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 -0.3798034 0.2685456), wk = 0.0277778 k( 54) = ( -0.5000000 -0.3798034 -0.5370912), wk = 0.0138889 k( 55) = ( -0.5000000 -0.1053142 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 -0.1053142 0.2685456), wk = 0.0277778 k( 57) = ( -0.5000000 -0.1053142 -0.5370912), wk = 0.0138889 k( 58) = ( -0.5000000 -1.4777600 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -1.4777600 0.2685456), wk = 0.0138889 k( 60) = ( -0.5000000 -1.4777600 -0.5370912), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0138889 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 13) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.0000000 0.2500000), wk = 0.0277778 k( 15) = ( 0.1666667 0.0000000 -0.5000000), wk = 0.0138889 k( 16) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0138889 k( 19) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0277778 k( 24) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0138889 k( 28) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0277778 k( 30) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0277778 k( 33) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0138889 k( 34) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0277778 k( 36) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0138889 k( 37) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 39) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 40) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0277778 k( 42) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0277778 k( 45) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0138889 k( 46) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0277778 k( 48) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0138889 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0138889 k( 51) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0277778 k( 54) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0277778 k( 57) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 58) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 60) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 65647 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 368, 36) NL pseudopotentials 0.49 Mb ( 184, 176) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1369) G-vector shells 0.01 Mb ( 703) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 368, 144) Each subspace H/S matrix 0.32 Mb ( 144, 144) Each matrix 0.19 Mb ( 176, 2, 36) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 27.96341, renormalised to 28.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 50.9 secs per-process dynamical memory: 38.7 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 = 4.67E-04, avg # of iterations = 2.3 total cpu time spent up to now is 87.6 secs total energy = -62.20177668 Ry Harris-Foulkes estimate = -62.24928248 Ry estimated scf accuracy < 0.14039052 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 104.9 secs total energy = -62.21913325 Ry Harris-Foulkes estimate = -62.22751582 Ry estimated scf accuracy < 0.03530090 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 2.1 total cpu time spent up to now is 120.7 secs total energy = -62.22243153 Ry Harris-Foulkes estimate = -62.22397905 Ry estimated scf accuracy < 0.00965909 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.45E-05, avg # of iterations = 5.0 total cpu time spent up to now is 143.3 secs total energy = -62.22313021 Ry Harris-Foulkes estimate = -62.22492990 Ry estimated scf accuracy < 0.00350191 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.25E-05, avg # of iterations = 5.1 total cpu time spent up to now is 168.6 secs total energy = -62.22350167 Ry Harris-Foulkes estimate = -62.22572629 Ry estimated scf accuracy < 0.00724213 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.25E-05, avg # of iterations = 2.5 total cpu time spent up to now is 186.3 secs total energy = -62.22456957 Ry Harris-Foulkes estimate = -62.22458592 Ry estimated scf accuracy < 0.00012429 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-07, avg # of iterations = 5.0 total cpu time spent up to now is 216.6 secs total energy = -62.22464735 Ry Harris-Foulkes estimate = -62.22477114 Ry estimated scf accuracy < 0.00052898 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-07, avg # of iterations = 2.1 total cpu time spent up to now is 234.1 secs total energy = -62.22464266 Ry Harris-Foulkes estimate = -62.22467697 Ry estimated scf accuracy < 0.00012408 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.43E-07, avg # of iterations = 2.7 total cpu time spent up to now is 249.6 secs total energy = -62.22465231 Ry Harris-Foulkes estimate = -62.22465813 Ry estimated scf accuracy < 0.00001381 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-08, avg # of iterations = 3.9 total cpu time spent up to now is 272.1 secs total energy = -62.22465888 Ry Harris-Foulkes estimate = -62.22465957 Ry estimated scf accuracy < 0.00000147 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.26E-09, avg # of iterations = 3.5 total cpu time spent up to now is 294.2 secs total energy = -62.22465942 Ry Harris-Foulkes estimate = -62.22465975 Ry estimated scf accuracy < 0.00000078 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 2.2 total cpu time spent up to now is 311.9 secs total energy = -62.22465959 Ry Harris-Foulkes estimate = -62.22465960 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 5.8 total cpu time spent up to now is 343.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8205 PWs) bands (ev): -3.4204 -3.4204 -1.3189 -1.3189 -0.4586 -0.4586 1.2471 1.2471 2.3436 2.3436 2.4383 2.4383 4.2939 4.2939 4.3352 4.3352 4.5247 4.5247 5.0379 5.0379 5.1247 5.1247 5.4464 5.4464 5.7844 5.7844 6.1610 6.1610 6.6986 6.6986 7.2099 7.2099 7.3570 7.3570 8.1573 8.1573 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 k = 0.0000 0.0000 0.2685 ( 8220 PWs) bands (ev): -3.2081 -3.2081 -1.8210 -1.8210 -0.2511 -0.2511 0.7690 0.7690 2.9024 2.9024 3.0874 3.0874 4.1036 4.1036 4.3275 4.3275 4.5231 4.5231 4.6438 4.6438 5.5287 5.5287 5.6376 5.6376 5.9879 5.9879 6.0621 6.0621 6.8130 6.8130 6.8365 6.8365 7.4528 7.4528 7.6721 7.6721 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 k = 0.0000 0.0000-0.5371 ( 8200 PWs) bands (ev): -2.6191 -2.6191 -2.6191 -2.6191 0.1671 0.1671 0.1671 0.1671 3.8005 3.8005 3.8005 3.8005 4.0860 4.0860 4.0860 4.0860 4.3314 4.3314 4.3314 4.3314 5.4273 5.4273 5.4273 5.4273 6.2364 6.2364 6.2364 6.2364 6.7623 6.7624 6.7624 6.7624 7.6193 7.6193 7.6193 7.6193 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 k = 0.0000 0.2745-0.0000 ( 8177 PWs) bands (ev): -3.2591 -3.2591 -1.3336 -1.3336 -0.6831 -0.6831 1.3223 1.3223 2.5078 2.5078 2.7723 2.7723 3.4678 3.4678 4.6171 4.6171 4.6507 4.6507 4.8721 4.8721 5.0262 5.0262 5.5092 5.5092 5.6409 5.6409 6.4878 6.4878 6.5416 6.5416 7.2049 7.2049 7.7964 7.7964 8.2118 8.2119 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 0.1576 0.1576 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2745 0.2685 ( 8213 PWs) bands (ev): -3.0731 -3.0731 -1.8543 -1.8543 -0.2916 -0.2916 0.8589 0.8589 2.9101 2.9101 3.0939 3.0939 3.8552 3.8552 4.1206 4.1206 4.6590 4.6590 4.7883 4.7883 5.2801 5.2801 5.3857 5.3857 5.9329 5.9329 6.4855 6.4855 6.6411 6.6411 7.0779 7.0779 7.3626 7.3626 7.5559 7.5559 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 0.1814 0.1814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2745-0.5371 ( 8216 PWs) bands (ev): -2.5643 -2.5643 -2.5567 -2.5567 0.2207 0.2207 0.2542 0.2542 3.3875 3.3875 3.3940 3.3940 4.0316 4.0316 4.0360 4.0360 4.6319 4.6319 4.6333 4.6333 5.2091 5.2091 5.2213 5.2213 6.5712 6.5712 6.6131 6.6131 6.7263 6.7263 6.7647 6.7648 7.1413 7.1413 7.1572 7.1572 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5490-0.0000 ( 8212 PWs) bands (ev): -2.9211 -2.9211 -1.3950 -1.3950 -1.0611 -1.0611 1.4760 1.4760 2.7395 2.7395 3.0942 3.0942 3.4386 3.4386 4.1463 4.1463 4.7453 4.7453 4.8454 4.8454 5.0942 5.0942 5.2853 5.2853 6.0264 6.0264 6.0772 6.0772 7.0146 7.0146 7.3499 7.3499 7.4549 7.4549 8.2494 8.2499 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 k = 0.0000 0.5490 0.2685 ( 8198 PWs) bands (ev): -2.8056 -2.8056 -1.9536 -1.9536 -0.3942 -0.3942 1.0581 1.0581 3.0197 3.0197 3.3794 3.3794 3.5365 3.5365 3.9973 3.9973 4.4207 4.4207 4.8861 4.8861 5.0525 5.0525 5.1237 5.1237 6.1363 6.1363 6.2618 6.2618 6.7744 6.7744 7.1676 7.1676 7.6317 7.6317 8.2624 8.2624 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 k = 0.0000 0.5490-0.5371 ( 8196 PWs) bands (ev): -2.4784 -2.4784 -2.4710 -2.4710 0.3628 0.3628 0.3958 0.3958 3.3106 3.3106 3.3253 3.3253 3.9202 3.9202 3.9205 3.9205 4.4464 4.4464 4.4531 4.4531 4.9563 4.9563 5.0182 5.0182 6.3409 6.3409 6.3508 6.3508 6.8813 6.8813 6.8984 6.8984 7.6234 7.6234 7.6366 7.6366 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.8235 0.0000 ( 8184 PWs) bands (ev): -2.7447 -2.7447 -1.4396 -1.4396 -1.2254 -1.2254 1.5554 1.5554 2.6241 2.6241 3.4252 3.4252 3.7082 3.7082 3.8778 3.8778 4.7400 4.7400 4.7866 4.7866 5.0340 5.0340 5.4801 5.4801 5.9171 5.9171 6.2390 6.2390 6.9704 6.9704 7.0711 7.0711 8.0494 8.0494 8.2086 8.2086 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 k = 0.0000-0.8235 0.2685 ( 8226 PWs) bands (ev): -2.6763 -2.6763 -2.0161 -2.0161 -0.4532 -0.4532 1.2044 1.2044 2.9002 2.9002 3.4787 3.4787 3.8166 3.8166 3.9974 3.9974 4.5682 4.5682 4.6314 4.6314 4.8557 4.8557 4.9599 4.9599 6.0715 6.0715 6.3248 6.3248 6.9099 6.9099 7.0745 7.0745 8.0061 8.0061 8.2936 8.2936 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 k = 0.0000-0.8235-0.5371 ( 8204 PWs) bands (ev): -2.4493 -2.4493 -2.4493 -2.4493 0.4551 0.4551 0.4551 0.4551 3.4467 3.4467 3.4467 3.4467 3.8897 3.8897 3.8897 3.8897 4.4623 4.4623 4.4623 4.4623 4.6368 4.6368 4.6368 4.6368 6.1771 6.1771 6.1771 6.1771 7.0036 7.0036 7.0036 7.0036 8.2465 8.2465 8.2465 8.2465 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 k = 0.1667 0.2181-0.0000 ( 8177 PWs) bands (ev): -3.2591 -3.2591 -1.3336 -1.3336 -0.6831 -0.6831 1.3223 1.3223 2.5078 2.5078 2.7723 2.7723 3.4678 3.4678 4.6171 4.6171 4.6507 4.6507 4.8721 4.8721 5.0262 5.0262 5.5092 5.5092 5.6409 5.6409 6.4878 6.4878 6.5416 6.5416 7.2049 7.2049 7.7964 7.7964 8.2116 8.2119 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 0.1576 0.1576 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2181 0.2685 ( 8213 PWs) bands (ev): -3.0731 -3.0731 -1.8543 -1.8543 -0.2916 -0.2916 0.8589 0.8589 2.9101 2.9101 3.0939 3.0939 3.8552 3.8552 4.1206 4.1206 4.6590 4.6590 4.7883 4.7883 5.2801 5.2801 5.3857 5.3857 5.9329 5.9329 6.4855 6.4855 6.6411 6.6411 7.0779 7.0779 7.3626 7.3626 7.5559 7.5559 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 0.1814 0.1814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2181-0.5371 ( 8216 PWs) bands (ev): -2.5643 -2.5643 -2.5567 -2.5567 0.2207 0.2207 0.2542 0.2542 3.3875 3.3875 3.3940 3.3940 4.0316 4.0316 4.0360 4.0360 4.6319 4.6319 4.6333 4.6333 5.2091 5.2091 5.2213 5.2213 6.5712 6.5712 6.6131 6.6131 6.7263 6.7263 6.7647 6.7647 7.1413 7.1413 7.1572 7.1572 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4926-0.0000 ( 8182 PWs) bands (ev): -2.9391 -2.9391 -1.3533 -1.3533 -1.0443 -1.0443 1.4157 1.4157 2.7033 2.7033 3.0910 3.0910 3.2556 3.2556 4.4526 4.4526 4.6151 4.6151 4.8817 4.8817 5.0717 5.0717 5.2768 5.2768 5.9742 5.9742 6.4681 6.4681 6.7370 6.7370 7.2475 7.2475 7.7627 7.7627 8.1064 8.1064 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 0.4449 0.4449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4926 0.2685 ( 8197 PWs) bands (ev): -2.8188 -2.8188 -1.9395 -1.9395 -0.3502 -0.3502 1.0282 1.0282 2.9837 2.9837 3.2546 3.2546 3.5004 3.5004 4.0492 4.0492 4.2907 4.2907 4.9370 4.9370 5.1376 5.1376 5.1832 5.1832 6.1717 6.1717 6.3771 6.3771 6.9629 6.9629 6.9966 6.9966 7.9064 7.9064 8.1996 8.1996 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 0.9984 0.9984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4926-0.5371 ( 8202 PWs) bands (ev): -2.4814 -2.4814 -2.4711 -2.4711 0.3888 0.3888 0.4306 0.4306 3.1910 3.1910 3.2032 3.2032 3.8560 3.8560 3.8567 3.8567 4.4825 4.4825 4.4867 4.4867 5.0252 5.0252 5.0924 5.0924 6.3805 6.3805 6.4014 6.4014 7.0991 7.0991 7.1228 7.1228 7.6251 7.6251 7.6319 7.6319 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7671-0.0000 ( 8206 PWs) bands (ev): -2.7446 -2.7446 -1.4399 -1.4399 -1.2253 -1.2253 1.5559 1.5559 2.6218 2.6218 3.4284 3.4284 3.5708 3.5708 4.1354 4.1354 4.6250 4.6250 4.7581 4.7581 5.0245 5.0245 5.4874 5.4874 5.7961 5.7961 6.4833 6.4833 6.9343 6.9343 7.2740 7.2740 7.7577 7.7578 7.9944 7.9944 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 0.2067 0.2067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7671 0.2685 ( 8210 PWs) bands (ev): -2.6762 -2.6762 -2.0161 -2.0161 -0.4531 -0.4531 1.1981 1.1981 2.9598 2.9598 3.5022 3.5022 3.6438 3.6438 4.1124 4.1124 4.3732 4.3732 4.6917 4.6917 4.9566 4.9566 5.0212 5.0212 5.9499 5.9499 6.4813 6.4813 6.9409 6.9409 7.0337 7.0337 7.9101 7.9101 8.3846 8.3846 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 0.2319 0.2319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7671-0.5371 ( 8202 PWs) bands (ev): -2.4520 -2.4520 -2.4465 -2.4465 0.4465 0.4465 0.4615 0.4615 3.4742 3.4742 3.4809 3.4809 3.9035 3.9035 3.9044 3.9044 4.2381 4.2381 4.2793 4.2793 4.7858 4.7858 4.8629 4.8629 6.1152 6.1152 6.1346 6.1346 7.0282 7.0282 7.0416 7.0416 8.3624 8.3624 8.4024 8.4025 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 k = 0.1667-0.6054 0.0000 ( 8198 PWs) bands (ev): -2.8830 -2.8830 -1.4787 -1.4787 -1.0932 -1.0932 1.6014 1.6014 2.8755 2.8755 3.1288 3.1288 3.6336 3.6336 3.9436 3.9436 4.6951 4.6951 4.7344 4.7344 5.1351 5.1351 5.3324 5.3324 5.5979 5.5979 6.2705 6.2705 7.1170 7.1170 7.2876 7.2877 7.6326 7.6326 8.0980 8.0980 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 k = 0.1667-0.6054 0.2685 ( 8205 PWs) bands (ev): -2.7779 -2.7779 -1.9832 -1.9832 -0.4757 -0.4757 1.1116 1.1116 3.1720 3.1720 3.4537 3.4537 3.6852 3.6852 4.0516 4.0516 4.5666 4.5666 4.6794 4.6794 4.9273 4.9273 5.1097 5.1097 5.7616 5.7616 6.4405 6.4405 6.6861 6.6861 7.0669 7.0669 7.5609 7.5609 8.0677 8.0677 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 0.8589 0.8589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6054-0.5371 ( 8204 PWs) bands (ev): -2.4725 -2.4725 -2.4707 -2.4707 0.3142 0.3142 0.3310 0.3310 3.5975 3.5975 3.6093 3.6093 4.0186 4.0186 4.0196 4.0196 4.3895 4.3895 4.3996 4.3996 4.8353 4.8353 4.8700 4.8700 6.1403 6.1403 6.1427 6.1427 6.6774 6.6774 6.6884 6.6885 7.8977 7.8977 7.9024 7.9024 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 k = 0.1667-0.3309 0.0000 ( 8200 PWs) bands (ev): -3.1932 -3.1932 -1.4395 -1.4395 -0.7389 -0.7389 1.5006 1.5006 2.4463 2.4463 2.8781 2.8781 3.7198 3.7198 4.4536 4.4536 4.4829 4.4829 4.7720 4.7720 4.9130 4.9130 5.4109 5.4109 5.7858 5.7858 6.0530 6.0530 6.6464 6.6464 7.4592 7.4592 7.7210 7.7210 8.2224 8.2230 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 k = 0.1667-0.3309 0.2685 ( 8206 PWs) bands (ev): -3.0178 -3.0178 -1.8826 -1.8826 -0.4085 -0.4085 0.9049 0.9049 2.9686 2.9686 3.3468 3.3468 3.8360 3.8360 4.0986 4.0986 4.6955 4.6955 4.7873 4.7873 5.0470 5.0470 5.3176 5.3176 5.8034 5.8034 6.1795 6.1795 6.4635 6.4635 7.0593 7.0593 7.5688 7.5688 8.0047 8.0047 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 0.5278 0.5278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3309-0.5371 ( 8210 PWs) bands (ev): -2.5376 -2.5376 -2.5327 -2.5327 0.1456 0.1456 0.1703 0.1703 3.6298 3.6298 3.6307 3.6307 4.0758 4.0758 4.0765 4.0765 4.4823 4.4823 4.4909 4.4909 5.2535 5.2535 5.2656 5.2656 6.1844 6.1844 6.2032 6.2032 6.3111 6.3111 6.3296 6.3296 7.7395 7.7395 7.7528 7.7528 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 k = 0.1667-0.0564-0.0000 ( 8193 PWs) bands (ev): -3.3758 -3.3758 -1.3805 -1.3805 -0.5012 -0.5012 1.3638 1.3638 2.1877 2.1877 2.6621 2.6621 4.2060 4.2060 4.3636 4.3636 4.4496 4.4496 4.9285 4.9285 5.0165 5.0165 5.3346 5.3346 6.0270 6.0270 6.0686 6.0686 6.3960 6.3960 7.5050 7.5050 7.7086 7.7086 7.8937 7.8937 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 0.9938 0.9938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0564 0.2685 ( 8218 PWs) bands (ev): -3.1690 -3.1690 -1.8323 -1.8323 -0.3278 -0.3278 0.7950 0.7950 2.9148 2.9148 3.2071 3.2071 4.0125 4.0125 4.3429 4.3429 4.4704 4.4704 4.7454 4.7454 5.3071 5.3071 5.4238 5.4238 6.0450 6.0450 6.3401 6.3401 6.3640 6.3640 6.8068 6.8068 7.5551 7.5551 7.6619 7.6619 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 0.9999 0.9999 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0564-0.5371 ( 8208 PWs) bands (ev): -2.5963 -2.5963 -2.5963 -2.5963 0.1173 0.1173 0.1173 0.1173 3.8997 3.8997 3.8997 3.8997 4.0467 4.0467 4.0467 4.0467 4.3388 4.3388 4.3388 4.3388 5.4572 5.4572 5.4572 5.4572 6.1143 6.1143 6.1143 6.1143 6.4190 6.4190 6.4190 6.4190 7.8620 7.8620 7.8620 7.8620 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 0.9673 0.9673 0.9673 0.9673 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4362-0.0000 ( 8212 PWs) bands (ev): -2.9211 -2.9211 -1.3950 -1.3950 -1.0611 -1.0611 1.4760 1.4760 2.7395 2.7395 3.0942 3.0942 3.4386 3.4386 4.1463 4.1463 4.7453 4.7453 4.8454 4.8454 5.0942 5.0942 5.2853 5.2853 6.0264 6.0264 6.0772 6.0772 7.0146 7.0146 7.3499 7.3499 7.4549 7.4549 8.2494 8.2499 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 k = 0.3333 0.4362 0.2685 ( 8198 PWs) bands (ev): -2.8056 -2.8056 -1.9536 -1.9536 -0.3942 -0.3942 1.0581 1.0581 3.0197 3.0197 3.3794 3.3794 3.5365 3.5365 3.9973 3.9973 4.4207 4.4207 4.8861 4.8861 5.0525 5.0525 5.1237 5.1237 6.1363 6.1363 6.2618 6.2618 6.7744 6.7744 7.1676 7.1676 7.6317 7.6317 8.2624 8.2624 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 k = 0.3333 0.4362-0.5371 ( 8196 PWs) bands (ev): -2.4784 -2.4784 -2.4710 -2.4710 0.3628 0.3628 0.3958 0.3958 3.3106 3.3106 3.3253 3.3253 3.9202 3.9202 3.9205 3.9205 4.4464 4.4464 4.4531 4.4531 4.9563 4.9563 5.0182 5.0182 6.3409 6.3409 6.3508 6.3508 6.8813 6.8813 6.8984 6.8984 7.6234 7.6234 7.6366 7.6366 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7107-0.0000 ( 8206 PWs) bands (ev): -2.7446 -2.7446 -1.4399 -1.4399 -1.2253 -1.2253 1.5559 1.5559 2.6218 2.6218 3.4284 3.4284 3.5708 3.5708 4.1354 4.1354 4.6250 4.6250 4.7581 4.7581 5.0245 5.0245 5.4874 5.4874 5.7961 5.7961 6.4833 6.4833 6.9343 6.9343 7.2740 7.2740 7.7577 7.7578 7.9944 7.9945 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 0.2067 0.2067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7107 0.2685 ( 8210 PWs) bands (ev): -2.6762 -2.6762 -2.0161 -2.0161 -0.4531 -0.4531 1.1981 1.1981 2.9598 2.9598 3.5022 3.5022 3.6438 3.6438 4.1124 4.1124 4.3732 4.3732 4.6917 4.6917 4.9566 4.9566 5.0212 5.0212 5.9499 5.9499 6.4813 6.4813 6.9409 6.9409 7.0337 7.0337 7.9101 7.9101 8.3846 8.3846 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 0.2319 0.2319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7107-0.5371 ( 8202 PWs) bands (ev): -2.4520 -2.4520 -2.4465 -2.4465 0.4465 0.4465 0.4615 0.4615 3.4742 3.4742 3.4809 3.4809 3.9035 3.9035 3.9044 3.9044 4.2381 4.2381 4.2793 4.2793 4.7858 4.7858 4.8629 4.8629 6.1152 6.1152 6.1346 6.1346 7.0282 7.0282 7.0416 7.0416 8.3624 8.3624 8.4024 8.4025 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 k = 0.3333 0.9852-0.0000 ( 8196 PWs) bands (ev): -2.8626 -2.8626 -1.5210 -1.5210 -1.1085 -1.1085 1.6670 1.6670 3.0237 3.0237 3.1520 3.1520 3.4123 3.4123 4.2686 4.2686 4.4921 4.4921 4.6561 4.6561 5.1534 5.1534 5.3659 5.3659 5.4245 5.4245 6.4177 6.4177 7.0496 7.0496 7.4231 7.4231 7.7200 7.7200 7.9038 7.9038 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 0.9701 0.9701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9852 0.2685 ( 8211 PWs) bands (ev): -2.7632 -2.7632 -1.9987 -1.9987 -0.5138 -0.5138 1.1357 1.1357 3.3454 3.3454 3.4184 3.4184 3.6572 3.6572 4.3404 4.3404 4.4319 4.4319 4.5191 4.5191 4.9810 4.9810 5.1121 5.1121 5.5984 5.5984 6.5151 6.5151 6.7677 6.7677 6.8222 6.8222 7.7997 7.7997 7.8438 7.8438 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 0.0246 0.0246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.9852-0.5371 ( 8232 PWs) bands (ev): -2.4706 -2.4706 -2.4696 -2.4696 0.2914 0.2914 0.3007 0.3007 3.8408 3.8408 3.8439 3.8439 3.9728 3.9728 3.9770 3.9770 4.3464 4.3464 4.3567 4.3567 4.8230 4.8230 4.8290 4.8290 6.0199 6.0199 6.0240 6.0240 6.5990 6.5990 6.6065 6.6065 7.9680 7.9680 7.9926 7.9926 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3873 0.0000 ( 8205 PWs) bands (ev): -3.1201 -3.1201 -1.5514 -1.5514 -0.7893 -0.7893 1.6899 1.6899 2.5384 2.5384 2.8051 2.8051 4.0734 4.0734 4.2947 4.2947 4.3344 4.3344 4.6184 4.6184 4.7952 4.7952 5.0525 5.0525 5.9699 5.9699 6.0923 6.0923 6.9317 6.9317 7.2334 7.2334 7.6733 7.6733 8.1620 8.1621 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 k = 0.3333-0.3873 0.2685 ( 8205 PWs) bands (ev): -2.9575 -2.9575 -1.9163 -1.9163 -0.5145 -0.5145 0.9532 0.9532 3.0469 3.0469 3.5031 3.5031 3.9381 3.9381 4.0907 4.0907 4.6645 4.6645 4.7363 4.7363 4.9132 4.9132 5.2656 5.2656 5.4142 5.4142 6.2421 6.2421 6.5063 6.5063 6.8849 6.8849 7.9829 7.9829 8.1252 8.1252 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 0.0460 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3873-0.5371 ( 8218 PWs) bands (ev): -2.5105 -2.5105 -2.5085 -2.5085 0.0773 0.0773 0.0937 0.0937 3.8608 3.8608 3.8671 3.8671 4.1389 4.1389 4.1421 4.1421 4.3461 4.3461 4.3714 4.3714 5.2846 5.2846 5.2957 5.2957 5.8949 5.8949 5.9106 5.9106 6.1347 6.1347 6.1464 6.1464 8.4089 8.4090 8.4213 8.4216 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 k = 0.3333-0.1128 0.0000 ( 8215 PWs) bands (ev): -3.2780 -3.2780 -1.5139 -1.5139 -0.5763 -0.5763 1.6045 1.6045 2.2147 2.2147 2.7115 2.7115 4.0688 4.0688 4.3122 4.3122 4.5474 4.5474 4.7344 4.7344 4.7949 4.7949 4.9914 4.9914 5.7221 5.7221 6.5471 6.5471 6.6253 6.6253 7.4891 7.4891 7.7706 7.7706 7.8556 7.8556 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 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1128 0.2685 ( 8214 PWs) bands (ev): -3.0842 -3.0842 -1.8626 -1.8626 -0.4691 -0.4691 0.8535 0.8535 2.9589 2.9589 3.3730 3.3730 3.8760 3.8760 4.3424 4.3424 4.5486 4.5486 4.8263 4.8263 4.9673 4.9673 5.1964 5.1964 5.7222 5.7222 6.1986 6.1986 6.5957 6.5957 6.8069 6.8069 7.6225 7.6225 8.2580 8.2580 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1128-0.5371 ( 8230 PWs) bands (ev): -2.5495 -2.5495 -2.5495 -2.5495 0.0230 0.0230 0.0230 0.0230 3.9601 3.9601 3.9601 3.9601 4.0447 4.0447 4.0447 4.0447 4.3974 4.3974 4.3974 4.3974 5.5852 5.5852 5.5852 5.5852 5.9298 5.9298 5.9298 5.9298 5.9740 5.9740 5.9740 5.9740 8.1194 8.1194 8.1194 8.1194 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 k = 0.3333 0.1617-0.0000 ( 8200 PWs) bands (ev): -3.1932 -3.1932 -1.4395 -1.4395 -0.7389 -0.7389 1.5006 1.5006 2.4463 2.4463 2.8781 2.8781 3.7198 3.7198 4.4536 4.4536 4.4829 4.4829 4.7720 4.7720 4.9130 4.9130 5.4109 5.4109 5.7858 5.7858 6.0530 6.0530 6.6464 6.6464 7.4592 7.4592 7.7210 7.7210 8.2222 8.2225 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 k = 0.3333 0.1617 0.2685 ( 8206 PWs) bands (ev): -3.0178 -3.0178 -1.8826 -1.8826 -0.4085 -0.4085 0.9049 0.9049 2.9686 2.9686 3.3468 3.3468 3.8360 3.8360 4.0986 4.0986 4.6955 4.6955 4.7873 4.7873 5.0470 5.0470 5.3176 5.3176 5.8034 5.8034 6.1795 6.1795 6.4635 6.4635 7.0593 7.0593 7.5688 7.5688 8.0047 8.0047 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 0.5278 0.5278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1617-0.5371 ( 8210 PWs) bands (ev): -2.5376 -2.5376 -2.5327 -2.5327 0.1456 0.1456 0.1703 0.1703 3.6298 3.6298 3.6307 3.6307 4.0758 4.0758 4.0765 4.0765 4.4823 4.4823 4.4909 4.4909 5.2535 5.2535 5.2656 5.2656 6.1844 6.1844 6.2032 6.2032 6.3111 6.3111 6.3296 6.3296 7.7395 7.7395 7.7528 7.7528 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 k =-0.5000-0.6543 0.0000 ( 8184 PWs) bands (ev): -2.7447 -2.7447 -1.4396 -1.4396 -1.2254 -1.2254 1.5554 1.5554 2.6241 2.6241 3.4252 3.4252 3.7082 3.7082 3.8778 3.8778 4.7400 4.7400 4.7866 4.7866 5.0340 5.0340 5.4801 5.4801 5.9171 5.9171 6.2390 6.2390 6.9704 6.9704 7.0711 7.0711 8.0494 8.0494 8.2086 8.2086 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 k =-0.5000-0.6543 0.2685 ( 8226 PWs) bands (ev): -2.6763 -2.6763 -2.0161 -2.0161 -0.4532 -0.4532 1.2044 1.2044 2.9002 2.9002 3.4787 3.4787 3.8166 3.8166 3.9974 3.9974 4.5682 4.5682 4.6314 4.6314 4.8557 4.8557 4.9599 4.9599 6.0715 6.0715 6.3248 6.3248 6.9099 6.9099 7.0745 7.0745 8.0061 8.0061 8.2936 8.2936 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 k =-0.5000-0.6543-0.5371 ( 8204 PWs) bands (ev): -2.4493 -2.4493 -2.4493 -2.4493 0.4551 0.4551 0.4551 0.4551 3.4467 3.4467 3.4467 3.4467 3.8897 3.8897 3.8897 3.8897 4.4623 4.4623 4.4623 4.4623 4.6368 4.6368 4.6368 4.6368 6.1771 6.1771 6.1771 6.1771 7.0036 7.0036 7.0036 7.0036 8.2465 8.2465 8.2465 8.2465 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 k =-0.5000-0.3798 0.0000 ( 8198 PWs) bands (ev): -2.8830 -2.8830 -1.4787 -1.4787 -1.0932 -1.0932 1.6014 1.6014 2.8755 2.8755 3.1288 3.1288 3.6336 3.6336 3.9436 3.9436 4.6951 4.6951 4.7344 4.7344 5.1351 5.1351 5.3324 5.3324 5.5979 5.5979 6.2705 6.2705 7.1170 7.1171 7.2876 7.2877 7.6326 7.6326 8.0980 8.0980 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 k =-0.5000-0.3798 0.2685 ( 8205 PWs) bands (ev): -2.7779 -2.7779 -1.9832 -1.9832 -0.4757 -0.4757 1.1116 1.1116 3.1720 3.1720 3.4537 3.4537 3.6852 3.6852 4.0516 4.0516 4.5666 4.5666 4.6794 4.6794 4.9273 4.9273 5.1097 5.1097 5.7616 5.7616 6.4405 6.4405 6.6861 6.6861 7.0669 7.0669 7.5609 7.5609 8.0677 8.0677 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 0.8589 0.8589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3798-0.5371 ( 8204 PWs) bands (ev): -2.4725 -2.4725 -2.4707 -2.4707 0.3142 0.3142 0.3310 0.3310 3.5975 3.5975 3.6093 3.6093 4.0186 4.0186 4.0196 4.0196 4.3895 4.3895 4.3996 4.3996 4.8353 4.8353 4.8700 4.8700 6.1403 6.1403 6.1427 6.1427 6.6774 6.6774 6.6884 6.6885 7.8977 7.8977 7.9024 7.9024 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 k =-0.5000-0.1053 0.0000 ( 8205 PWs) bands (ev): -3.1201 -3.1201 -1.5514 -1.5514 -0.7893 -0.7893 1.6899 1.6899 2.5384 2.5384 2.8051 2.8051 4.0734 4.0734 4.2947 4.2947 4.3344 4.3344 4.6184 4.6184 4.7952 4.7952 5.0525 5.0525 5.9699 5.9699 6.0923 6.0923 6.9317 6.9317 7.2334 7.2334 7.6733 7.6733 8.1618 8.1619 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 k =-0.5000-0.1053 0.2685 ( 8205 PWs) bands (ev): -2.9575 -2.9575 -1.9163 -1.9163 -0.5145 -0.5145 0.9532 0.9532 3.0469 3.0469 3.5031 3.5031 3.9381 3.9381 4.0907 4.0907 4.6645 4.6645 4.7363 4.7363 4.9132 4.9132 5.2656 5.2656 5.4142 5.4142 6.2421 6.2421 6.5063 6.5063 6.8849 6.8849 7.9829 7.9829 8.1252 8.1252 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 0.0460 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1053-0.5371 ( 8218 PWs) bands (ev): -2.5105 -2.5105 -2.5085 -2.5085 0.0773 0.0773 0.0937 0.0937 3.8608 3.8608 3.8671 3.8671 4.1389 4.1389 4.1421 4.1421 4.3461 4.3461 4.3714 4.3714 5.2846 5.2846 5.2957 5.2957 5.8949 5.8949 5.9106 5.9106 6.1347 6.1347 6.1464 6.1464 8.4085 8.4090 8.4213 8.4220 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 k =-0.5000-1.4778 0.0000 ( 8214 PWs) bands (ev): -3.2235 -3.2235 -1.5867 -1.5867 -0.6099 -0.6099 1.7321 1.7321 2.3266 2.3266 2.6193 2.6193 4.0121 4.0121 4.2489 4.2489 4.6517 4.6517 4.6666 4.6666 4.7168 4.7168 4.7703 4.7703 5.5795 5.5795 6.7641 6.7641 7.3380 7.3380 7.3521 7.3521 7.4473 7.4473 7.5462 7.5462 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 0.0000 0.0000 k =-0.5000-1.4778 0.2685 ( 8220 PWs) bands (ev): -3.0377 -3.0377 -1.8826 -1.8826 -0.5347 -0.5347 0.8875 0.8875 2.9541 2.9541 3.4733 3.4733 3.8186 3.8186 4.3372 4.3372 4.5945 4.5945 4.8342 4.8342 4.8968 4.8968 5.1185 5.1185 5.3936 5.3936 6.2989 6.2989 6.5644 6.5644 7.0002 7.0002 7.8848 7.8849 8.3334 8.3335 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 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.4778-0.5371 ( 8252 PWs) bands (ev): -2.5255 -2.5255 -2.5255 -2.5255 -0.0219 -0.0219 -0.0219 -0.0219 3.9239 3.9239 3.9239 3.9239 4.0731 4.0731 4.0731 4.0731 4.4498 4.4498 4.4498 4.4498 5.6359 5.6359 5.6359 5.6359 5.8527 5.8527 5.8527 5.8527 5.8859 5.8859 5.8859 5.8859 8.0064 8.0064 8.0064 8.0064 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 the Fermi energy is 6.4650 ev ! total energy = -62.22465963 Ry Harris-Foulkes estimate = -62.22465963 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 16.92043643 Ry hartree contribution = 5.30181554 Ry xc contribution = -35.81603393 Ry ewald contribution = -48.63052599 Ry smearing contrib. (-TS) = -0.00035167 Ry convergence has been achieved in 13 iterations Writing output data file LaSi.save init_run : 19.84s CPU 30.12s WALL ( 1 calls) electrons : 286.77s CPU 292.51s WALL ( 1 calls) Called by init_run: wfcinit : 15.09s CPU 16.19s WALL ( 1 calls) potinit : 0.32s CPU 1.89s WALL ( 1 calls) Called by electrons: c_bands : 251.09s CPU 254.79s WALL ( 14 calls) sum_band : 33.68s CPU 34.24s WALL ( 14 calls) v_of_rho : 0.29s CPU 1.49s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.28s CPU 0.80s WALL ( 14 calls) newd : 1.59s CPU 1.66s WALL ( 14 calls) mix_rho : 0.27s CPU 1.06s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.69s CPU 1.02s WALL ( 1740 calls) cegterg : 237.39s CPU 240.90s WALL ( 840 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.48s WALL ( 840 calls) addusdens : 0.18s CPU 0.27s WALL ( 14 calls) Called by *egterg: h_psi : 191.80s CPU 194.80s WALL ( 3685 calls) s_psi : 8.60s CPU 8.65s WALL ( 3685 calls) g_psi : 0.33s CPU 0.35s WALL ( 2785 calls) cdiaghg : 23.46s CPU 23.01s WALL ( 3565 calls) cegterg:over : 11.90s CPU 11.08s WALL ( 2785 calls) cegterg:upda : 2.84s CPU 3.97s WALL ( 2785 calls) cegterg:last : 1.79s CPU 2.16s WALL ( 962 calls) Called by h_psi: h_psi:vloc : 161.45s CPU 163.16s WALL ( 3685 calls) h_psi:vnl : 30.13s CPU 31.22s WALL ( 3685 calls) add_vuspsi : 10.82s CPU 12.35s WALL ( 3685 calls) General routines calbec : 25.03s CPU 24.33s WALL ( 4525 calls) fft : 0.49s CPU 1.86s WALL ( 268 calls) fftw : 175.59s CPU 176.68s WALL ( 453768 calls) Parallel routines fft_scatter : 86.75s CPU 87.03s WALL ( 454036 calls) PWSCF : 5m17.29s CPU 6m11.18s WALL This run was terminated on: 17: 5:16 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=