Program PWSCF v.5.1.1 starts on 23Jul2015 at 16:59: 7 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 37 37 11 1421 1421 241 Max 38 38 12 1425 1425 246 Sum 1785 1785 543 68273 68273 11621 bravais-lattice index = 14 lattice parameter (alat) = 13.7017 a.u. unit-cell volume = 1428.3210 (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)= 13.701727 celldm(2)= 1.000000 celldm(3)= 0.930262 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.802323 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.802323 0.596890 0.000000 ) a(3) = ( 0.000000 0.000000 0.930262 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.344172 -0.000000 ) b(2) = ( 0.000000 1.675350 -0.000000 ) b(3) = ( 0.000000 0.000000 1.074965 ) PseudoPot. # 1 for Ge read from file: /home/autes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) La 3.00 138.90550 La( 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 ) ( 0.4651312 ) 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 ) ( 0.4651312 ) 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 0.2687414), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5374827), wk = 0.0069444 k( 4) = ( 0.0000000 0.2792250 -0.0000000), wk = 0.0138889 k( 5) = ( 0.0000000 0.2792250 0.2687414), wk = 0.0277778 k( 6) = ( 0.0000000 0.2792250 -0.5374827), wk = 0.0138889 k( 7) = ( 0.0000000 0.5584500 -0.0000000), wk = 0.0138889 k( 8) = ( 0.0000000 0.5584500 0.2687414), wk = 0.0277778 k( 9) = ( 0.0000000 0.5584500 -0.5374827), wk = 0.0138889 k( 10) = ( 0.0000000 -0.8376750 0.0000000), wk = 0.0069444 k( 11) = ( 0.0000000 -0.8376750 0.2687414), wk = 0.0138889 k( 12) = ( 0.0000000 -0.8376750 -0.5374827), wk = 0.0069444 k( 13) = ( 0.1666667 0.2240286 -0.0000000), wk = 0.0138889 k( 14) = ( 0.1666667 0.2240286 0.2687414), wk = 0.0277778 k( 15) = ( 0.1666667 0.2240286 -0.5374827), wk = 0.0138889 k( 16) = ( 0.1666667 0.5032536 -0.0000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.5032536 0.2687414), wk = 0.0277778 k( 18) = ( 0.1666667 0.5032536 -0.5374827), wk = 0.0138889 k( 19) = ( 0.1666667 0.7824786 -0.0000000), wk = 0.0138889 k( 20) = ( 0.1666667 0.7824786 0.2687414), wk = 0.0277778 k( 21) = ( 0.1666667 0.7824786 -0.5374827), wk = 0.0138889 k( 22) = ( 0.1666667 -0.6136464 0.0000000), wk = 0.0138889 k( 23) = ( 0.1666667 -0.6136464 0.2687414), wk = 0.0277778 k( 24) = ( 0.1666667 -0.6136464 -0.5374827), wk = 0.0138889 k( 25) = ( 0.1666667 -0.3344214 0.0000000), wk = 0.0138889 k( 26) = ( 0.1666667 -0.3344214 0.2687414), wk = 0.0277778 k( 27) = ( 0.1666667 -0.3344214 -0.5374827), wk = 0.0138889 k( 28) = ( 0.1666667 -0.0551964 -0.0000000), wk = 0.0138889 k( 29) = ( 0.1666667 -0.0551964 0.2687414), wk = 0.0277778 k( 30) = ( 0.1666667 -0.0551964 -0.5374827), wk = 0.0138889 k( 31) = ( 0.3333333 0.4480573 -0.0000000), wk = 0.0138889 k( 32) = ( 0.3333333 0.4480573 0.2687414), wk = 0.0277778 k( 33) = ( 0.3333333 0.4480573 -0.5374827), wk = 0.0138889 k( 34) = ( 0.3333333 0.7272823 -0.0000000), wk = 0.0138889 k( 35) = ( 0.3333333 0.7272823 0.2687414), wk = 0.0277778 k( 36) = ( 0.3333333 0.7272823 -0.5374827), wk = 0.0138889 k( 37) = ( 0.3333333 1.0065073 -0.0000000), wk = 0.0138889 k( 38) = ( 0.3333333 1.0065073 0.2687414), wk = 0.0277778 k( 39) = ( 0.3333333 1.0065073 -0.5374827), wk = 0.0138889 k( 40) = ( 0.3333333 -0.3896178 0.0000000), wk = 0.0138889 k( 41) = ( 0.3333333 -0.3896178 0.2687414), wk = 0.0277778 k( 42) = ( 0.3333333 -0.3896178 -0.5374827), wk = 0.0138889 k( 43) = ( 0.3333333 -0.1103928 0.0000000), wk = 0.0138889 k( 44) = ( 0.3333333 -0.1103928 0.2687414), wk = 0.0277778 k( 45) = ( 0.3333333 -0.1103928 -0.5374827), wk = 0.0138889 k( 46) = ( 0.3333333 0.1688323 -0.0000000), wk = 0.0138889 k( 47) = ( 0.3333333 0.1688323 0.2687414), wk = 0.0277778 k( 48) = ( 0.3333333 0.1688323 -0.5374827), wk = 0.0138889 k( 49) = ( -0.5000000 -0.6720859 0.0000000), wk = 0.0069444 k( 50) = ( -0.5000000 -0.6720859 0.2687414), wk = 0.0138889 k( 51) = ( -0.5000000 -0.6720859 -0.5374827), wk = 0.0069444 k( 52) = ( -0.5000000 -0.3928609 0.0000000), wk = 0.0138889 k( 53) = ( -0.5000000 -0.3928609 0.2687414), wk = 0.0277778 k( 54) = ( -0.5000000 -0.3928609 -0.5374827), wk = 0.0138889 k( 55) = ( -0.5000000 -0.1136359 0.0000000), wk = 0.0138889 k( 56) = ( -0.5000000 -0.1136359 0.2687414), wk = 0.0277778 k( 57) = ( -0.5000000 -0.1136359 -0.5374827), wk = 0.0138889 k( 58) = ( -0.5000000 -1.5097609 0.0000000), wk = 0.0069444 k( 59) = ( -0.5000000 -1.5097609 0.2687414), wk = 0.0138889 k( 60) = ( -0.5000000 -1.5097609 -0.5374827), 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: 68273 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 394, 36) NL pseudopotentials 0.53 Mb ( 197, 176) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.01 Mb ( 1422) G-vector shells 0.01 Mb ( 704) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.87 Mb ( 394, 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 27.96281, renormalised to 28.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 49.1 secs per-process dynamical memory: 39.9 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 = 2.48E-04, avg # of iterations = 2.0 total cpu time spent up to now is 84.7 secs total energy = -68.57702263 Ry Harris-Foulkes estimate = -68.59526846 Ry estimated scf accuracy < 0.07249593 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 1.2 total cpu time spent up to now is 99.2 secs total energy = -68.57928999 Ry Harris-Foulkes estimate = -68.58387511 Ry estimated scf accuracy < 0.02193503 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.83E-05, avg # of iterations = 1.4 total cpu time spent up to now is 113.4 secs total energy = -68.57971429 Ry Harris-Foulkes estimate = -68.58125239 Ry estimated scf accuracy < 0.00736378 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-05, avg # of iterations = 3.3 total cpu time spent up to now is 133.4 secs total energy = -68.58069022 Ry Harris-Foulkes estimate = -68.58160671 Ry estimated scf accuracy < 0.00155787 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.56E-06, avg # of iterations = 5.7 total cpu time spent up to now is 161.8 secs total energy = -68.58078382 Ry Harris-Foulkes estimate = -68.58206775 Ry estimated scf accuracy < 0.00318101 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 3.4 total cpu time spent up to now is 182.7 secs total energy = -68.58142255 Ry Harris-Foulkes estimate = -68.58159732 Ry estimated scf accuracy < 0.00043732 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-06, avg # of iterations = 3.1 total cpu time spent up to now is 201.4 secs total energy = -68.58152145 Ry Harris-Foulkes estimate = -68.58152791 Ry estimated scf accuracy < 0.00003074 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 4.2 total cpu time spent up to now is 224.9 secs total energy = -68.58152649 Ry Harris-Foulkes estimate = -68.58154304 Ry estimated scf accuracy < 0.00004658 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.10E-07, avg # of iterations = 2.1 total cpu time spent up to now is 242.1 secs total energy = -68.58153259 Ry Harris-Foulkes estimate = -68.58153297 Ry estimated scf accuracy < 0.00000091 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 4.7 total cpu time spent up to now is 269.2 secs total energy = -68.58153360 Ry Harris-Foulkes estimate = -68.58153403 Ry estimated scf accuracy < 0.00000133 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.27E-09, avg # of iterations = 2.9 total cpu time spent up to now is 286.8 secs total energy = -68.58153378 Ry Harris-Foulkes estimate = -68.58153380 Ry estimated scf accuracy < 0.00000006 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.22E-10, avg # of iterations = 4.2 total cpu time spent up to now is 310.2 secs total energy = -68.58153381 Ry Harris-Foulkes estimate = -68.58153382 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 2.6 total cpu time spent up to now is 326.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8569 PWs) bands (ev): -4.0314 -4.0314 -2.1845 -2.1845 -1.3243 -1.3243 -0.0768 -0.0768 2.2778 2.2778 2.2920 2.2920 4.2240 4.2240 4.3710 4.3710 4.6132 4.6132 4.8489 4.8489 5.0380 5.0380 5.2569 5.2569 5.6034 5.6034 5.9919 5.9919 6.6050 6.6050 7.0466 7.0466 7.4883 7.4883 8.0546 8.0547 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 0.2687 ( 8537 PWs) bands (ev): -3.8298 -3.8298 -2.5685 -2.5685 -1.2132 -1.2132 -0.3837 -0.3837 2.6998 2.6998 2.9426 2.9426 4.1801 4.1801 4.3596 4.3596 4.4126 4.4126 4.4464 4.4464 5.3651 5.3651 5.5462 5.5462 5.7783 5.7783 5.9514 5.9514 6.6161 6.6161 6.6610 6.6610 7.4325 7.4325 7.7236 7.7243 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 0.0000-0.5375 ( 8548 PWs) bands (ev): -3.2779 -3.2779 -3.2779 -3.2779 -0.8757 -0.8757 -0.8757 -0.8757 3.5338 3.5338 3.5338 3.5338 4.1561 4.1561 4.1561 4.1561 4.2539 4.2539 4.2539 4.2539 5.3196 5.3196 5.3196 5.3196 5.9926 5.9926 5.9926 5.9926 6.5341 6.5341 6.5341 6.5341 7.4644 7.4644 7.4644 7.4644 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 0.2792-0.0000 ( 8536 PWs) bands (ev): -3.8787 -3.8787 -2.2078 -2.2078 -1.5031 -1.5031 -0.0093 -0.0093 2.4375 2.4375 2.6757 2.6757 3.4243 3.4243 4.5338 4.5338 4.6182 4.6182 4.7246 4.7246 4.8383 4.8383 5.2675 5.2675 5.4544 5.4544 6.3805 6.3805 6.5443 6.5443 7.0402 7.0402 7.6650 7.6651 8.1183 8.1185 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2792 0.2687 ( 8534 PWs) bands (ev): -3.7034 -3.7034 -2.6032 -2.6032 -1.2487 -1.2487 -0.3141 -0.3141 2.8007 2.8007 2.9995 2.9995 3.7707 3.7707 3.9745 3.9745 4.5131 4.5131 4.7652 4.7652 5.1086 5.1086 5.2387 5.2387 5.8096 5.8096 6.3121 6.3121 6.4993 6.4993 6.9390 6.9390 7.1732 7.1732 7.4178 7.4178 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 0.3243 0.3243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2792-0.5375 ( 8546 PWs) bands (ev): -3.2287 -3.2287 -3.2254 -3.2254 -0.8369 -0.8369 -0.8073 -0.8073 3.2710 3.2710 3.3156 3.3156 3.9073 3.9073 3.9250 3.9250 4.5429 4.5429 4.5606 4.5606 5.0817 5.0817 5.1092 5.1092 6.3579 6.3579 6.3950 6.3950 6.5293 6.5293 6.5666 6.5666 7.0347 7.0347 7.0798 7.0798 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 0.0162 0.0162 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5585-0.0000 ( 8538 PWs) bands (ev): -3.5561 -3.5561 -2.2728 -2.2728 -1.8172 -1.8172 0.1266 0.1266 2.6664 2.6664 3.1156 3.1156 3.3123 3.3123 3.9981 3.9981 4.5123 4.5123 4.5889 4.5889 4.7897 4.7897 5.1466 5.1466 5.8545 5.8545 5.9238 5.9238 6.9013 6.9013 7.2155 7.2155 7.4034 7.4034 8.0676 8.0688 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 0.5585 0.2687 ( 8526 PWs) bands (ev): -3.4498 -3.4498 -2.6934 -2.6934 -1.3330 -1.3330 -0.1590 -0.1590 2.9628 2.9628 3.2865 3.2865 3.4197 3.4197 3.8799 3.8799 4.2049 4.2049 4.7481 4.7481 4.8388 4.8388 4.9508 4.9508 5.9686 5.9686 6.0706 6.0706 6.6390 6.6390 6.9947 6.9947 7.4916 7.4916 7.8148 7.8148 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 0.5585-0.5375 ( 8518 PWs) bands (ev): -3.1508 -3.1508 -3.1477 -3.1477 -0.7260 -0.7260 -0.6968 -0.6968 3.2420 3.2420 3.2526 3.2526 3.8054 3.8054 3.8095 3.8095 4.3317 4.3317 4.3350 4.3350 4.8223 4.8223 4.8590 4.8590 6.0753 6.0753 6.0810 6.0810 6.7070 6.7070 6.7316 6.7316 7.4878 7.4878 7.5273 7.5273 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 = 0.0000-0.8377 0.0000 ( 8520 PWs) bands (ev): -3.3851 -3.3851 -2.3141 -2.3141 -1.9580 -1.9580 0.1963 0.1963 2.5273 2.5273 3.4109 3.4109 3.5707 3.5707 3.7853 3.7853 4.4600 4.4600 4.5642 4.5642 4.6800 4.6800 5.2501 5.2501 5.7310 5.7310 6.0333 6.0333 6.8902 6.8902 6.9356 6.9356 7.9352 7.9352 8.0285 8.0286 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 = 0.0000-0.8377 0.2687 ( 8530 PWs) bands (ev): -3.3243 -3.3243 -2.7472 -2.7472 -1.3801 -1.3801 -0.0616 -0.0616 2.8053 2.8053 3.4854 3.4854 3.7154 3.7154 3.8143 3.8143 4.3806 4.3806 4.4289 4.4289 4.5658 4.5658 4.7970 4.7970 5.8574 5.8574 6.1099 6.1099 6.7989 6.7989 6.8838 6.8838 7.7603 7.7603 8.0895 8.0895 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 = 0.0000-0.8377-0.5375 ( 8548 PWs) bands (ev): -3.1235 -3.1235 -3.1235 -3.1235 -0.6520 -0.6520 -0.6520 -0.6520 3.3636 3.3636 3.3636 3.3636 3.8220 3.8220 3.8220 3.8220 4.3287 4.3287 4.3287 4.3287 4.4384 4.4384 4.4384 4.4384 5.9036 5.9036 5.9036 5.9036 6.8101 6.8101 6.8101 6.8101 7.8958 7.8958 7.8958 7.8958 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 0.2240-0.0000 ( 8536 PWs) bands (ev): -3.8787 -3.8787 -2.2078 -2.2078 -1.5031 -1.5031 -0.0093 -0.0093 2.4375 2.4375 2.6757 2.6757 3.4243 3.4243 4.5338 4.5338 4.6182 4.6182 4.7246 4.7246 4.8383 4.8383 5.2675 5.2675 5.4544 5.4544 6.3805 6.3805 6.5443 6.5443 7.0402 7.0402 7.6650 7.6650 8.1182 8.1184 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 0.0031 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2240 0.2687 ( 8534 PWs) bands (ev): -3.7034 -3.7034 -2.6032 -2.6032 -1.2487 -1.2487 -0.3141 -0.3141 2.8007 2.8007 2.9995 2.9995 3.7707 3.7707 3.9745 3.9745 4.5131 4.5131 4.7652 4.7652 5.1086 5.1086 5.2387 5.2387 5.8096 5.8096 6.3121 6.3121 6.4993 6.4993 6.9390 6.9390 7.1732 7.1732 7.4178 7.4178 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 0.3243 0.3243 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2240-0.5375 ( 8546 PWs) bands (ev): -3.2287 -3.2287 -3.2254 -3.2254 -0.8369 -0.8369 -0.8073 -0.8073 3.2710 3.2710 3.3156 3.3156 3.9073 3.9073 3.9250 3.9250 4.5429 4.5429 4.5606 4.5606 5.0817 5.0817 5.1092 5.1092 6.3579 6.3579 6.3950 6.3950 6.5293 6.5293 6.5666 6.5666 7.0347 7.0347 7.0797 7.0798 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 0.0162 0.0162 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5033-0.0000 ( 8528 PWs) bands (ev): -3.5774 -3.5774 -2.2318 -2.2318 -1.7988 -1.7988 0.0803 0.0803 2.6257 2.6257 3.1168 3.1168 3.1343 3.1343 4.3263 4.3263 4.4364 4.4364 4.5542 4.5542 4.7381 4.7381 5.1592 5.1592 5.7646 5.7646 6.4073 6.4074 6.5652 6.5652 7.1584 7.1584 7.4924 7.4924 8.0274 8.0277 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5033 0.2687 ( 8530 PWs) bands (ev): -3.4660 -3.4660 -2.6778 -2.6778 -1.2951 -1.2951 -0.1816 -0.1816 2.9199 2.9199 3.1579 3.1579 3.3759 3.3759 3.9202 3.9202 4.1052 4.1052 4.8452 4.8452 4.9373 4.9373 4.9771 4.9771 5.9575 5.9575 6.2332 6.2332 6.7736 6.7736 6.8159 6.8159 7.7536 7.7536 7.9614 7.9615 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 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5033-0.5375 ( 8516 PWs) bands (ev): -3.1553 -3.1553 -3.1494 -3.1494 -0.7074 -0.7074 -0.6703 -0.6703 3.1151 3.1151 3.1348 3.1348 3.7397 3.7397 3.7410 3.7410 4.3722 4.3722 4.3762 4.3762 4.9089 4.9089 4.9481 4.9481 6.0997 6.0997 6.1125 6.1125 6.9166 6.9166 6.9554 6.9554 7.5101 7.5102 7.5492 7.5493 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 0.7825-0.0000 ( 8531 PWs) bands (ev): -3.3850 -3.3850 -2.3142 -2.3142 -1.9580 -1.9580 0.1964 0.1964 2.5138 2.5138 3.4071 3.4071 3.5612 3.5612 3.8832 3.8832 4.4506 4.4506 4.4968 4.4968 4.6623 4.6623 5.2542 5.2542 5.5850 5.5850 6.3080 6.3080 6.8540 6.8540 7.1105 7.1105 7.6596 7.6596 7.8599 7.8599 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 0.3934 0.3934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7825 0.2687 ( 8531 PWs) bands (ev): -3.3242 -3.3242 -2.7473 -2.7473 -1.3799 -1.3799 -0.0632 -0.0632 2.8503 2.8503 3.4432 3.4432 3.6018 3.6018 3.9086 3.9086 4.2531 4.2531 4.5030 4.5030 4.6736 4.6736 4.8042 4.8042 5.7181 5.7181 6.2856 6.2856 6.7905 6.7905 6.8866 6.8866 7.7049 7.7049 7.9284 7.9284 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 0.7701 0.7701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.7825-0.5375 ( 8526 PWs) bands (ev): -3.1262 -3.1262 -3.1207 -3.1207 -0.6595 -0.6595 -0.6455 -0.6455 3.3954 3.3954 3.3994 3.3994 3.8060 3.8060 3.8106 3.8106 4.1344 4.1344 4.1460 4.1460 4.6230 4.6230 4.6495 4.6495 5.8556 5.8556 5.8701 5.8701 6.8277 6.8277 6.8408 6.8408 7.8854 7.8854 7.9336 7.9336 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 = 0.1667-0.6136 0.0000 ( 8512 PWs) bands (ev): -3.5097 -3.5097 -2.3571 -2.3571 -1.8522 -1.8522 0.2195 0.2195 2.8049 2.8049 3.1384 3.1384 3.5933 3.5933 3.7089 3.7089 4.4285 4.4285 4.5435 4.5435 4.8923 4.8923 5.1074 5.1074 5.4371 5.4371 6.1199 6.1199 7.0468 7.0468 7.1851 7.1851 7.6708 7.6708 7.7864 7.7864 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 = 0.1667-0.6136 0.2687 ( 8526 PWs) bands (ev): -3.4149 -3.4149 -2.7266 -2.7266 -1.4042 -1.4042 -0.1172 -0.1172 3.1085 3.1085 3.3745 3.3745 3.6909 3.6909 3.8308 3.8308 4.3257 4.3257 4.5479 4.5479 4.7043 4.7043 4.8952 4.8952 5.5858 5.5858 6.2634 6.2634 6.6016 6.6016 6.9104 6.9104 7.3991 7.3991 7.6547 7.6547 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 0.9448 0.9448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6136-0.5375 ( 8516 PWs) bands (ev): -3.1444 -3.1444 -3.1419 -3.1419 -0.7619 -0.7619 -0.7476 -0.7476 3.5413 3.5413 3.5461 3.5461 3.9319 3.9319 3.9362 3.9362 4.2627 4.2627 4.2675 4.2675 4.6403 4.6403 4.6675 4.6675 5.9282 5.9282 5.9297 5.9297 6.4833 6.4833 6.4969 6.4969 7.5611 7.5611 7.5710 7.5710 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 = 0.1667-0.3344 0.0000 ( 8548 PWs) bands (ev): -3.8075 -3.8075 -2.3228 -2.3228 -1.5645 -1.5645 0.1282 0.1282 2.4010 2.4010 2.8602 2.8602 3.6174 3.6174 4.3387 4.3387 4.3804 4.3804 4.6347 4.6347 4.7906 4.7906 5.2785 5.2785 5.5555 5.5555 5.9620 5.9620 6.6730 6.6730 7.3266 7.3266 7.6005 7.6005 7.9716 7.9717 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 = 0.1667-0.3344 0.2687 ( 8526 PWs) bands (ev): -3.6439 -3.6439 -2.6435 -2.6435 -1.3511 -1.3511 -0.2652 -0.2652 2.8896 2.8896 3.2426 3.2426 3.7289 3.7289 4.0232 4.0232 4.5172 4.5172 4.7158 4.7158 4.9038 4.9038 5.1923 5.1923 5.6205 5.6205 6.0634 6.0634 6.3500 6.3500 6.8963 6.8963 7.4003 7.4003 7.8382 7.8382 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 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3344-0.5375 ( 8532 PWs) bands (ev): -3.2028 -3.2028 -3.2024 -3.2024 -0.8970 -0.8970 -0.8755 -0.8755 3.5340 3.5340 3.5721 3.5721 3.9605 3.9605 3.9754 3.9754 4.4085 4.4085 4.4241 4.4241 5.0888 5.0888 5.1116 5.1116 6.0127 6.0127 6.0333 6.0333 6.1251 6.1251 6.1344 6.1344 7.5849 7.5849 7.6261 7.6261 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 = 0.1667-0.0552-0.0000 ( 8553 PWs) bands (ev): -3.9851 -3.9851 -2.2559 -2.2559 -1.3717 -1.3717 0.0169 0.0169 2.1160 2.1160 2.5866 2.5866 4.1753 4.1753 4.2585 4.2585 4.4811 4.4811 4.7928 4.7928 5.0214 5.0214 5.1483 5.1483 5.8706 5.8706 5.9652 5.9652 6.3025 6.3025 7.4176 7.4176 7.5305 7.5305 7.6612 7.6612 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 0.4925 0.4925 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0552 0.2687 ( 8538 PWs) bands (ev): -3.7896 -3.7896 -2.5905 -2.5905 -1.2808 -1.2808 -0.3531 -0.3531 2.7268 2.7268 3.0735 3.0735 4.0733 4.0733 4.2555 4.2555 4.4610 4.4610 4.5633 4.5633 5.2219 5.2219 5.2574 5.2574 5.9381 5.9381 6.1458 6.1458 6.2190 6.2190 6.6627 6.6627 7.5118 7.5118 7.5844 7.5844 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0552-0.5375 ( 8562 PWs) bands (ev): -3.2572 -3.2572 -3.2572 -3.2572 -0.9174 -0.9174 -0.9174 -0.9174 3.6352 3.6352 3.6352 3.6352 4.1287 4.1287 4.1287 4.1287 4.2701 4.2701 4.2701 4.2701 5.3269 5.3269 5.3269 5.3269 5.9062 5.9062 5.9062 5.9062 6.2259 6.2259 6.2259 6.2259 7.6724 7.6724 7.6724 7.6724 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 0.9963 0.9963 0.9963 0.9963 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4481-0.0000 ( 8538 PWs) bands (ev): -3.5561 -3.5561 -2.2728 -2.2728 -1.8172 -1.8172 0.1266 0.1266 2.6664 2.6664 3.1156 3.1156 3.3123 3.3123 3.9981 3.9981 4.5123 4.5123 4.5889 4.5889 4.7897 4.7897 5.1466 5.1466 5.8545 5.8545 5.9238 5.9238 6.9013 6.9013 7.2155 7.2155 7.4034 7.4034 8.0686 8.0691 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 0.4481 0.2687 ( 8526 PWs) bands (ev): -3.4498 -3.4498 -2.6934 -2.6934 -1.3330 -1.3330 -0.1590 -0.1590 2.9628 2.9628 3.2865 3.2865 3.4197 3.4197 3.8799 3.8799 4.2049 4.2049 4.7481 4.7481 4.8388 4.8388 4.9508 4.9508 5.9686 5.9686 6.0706 6.0706 6.6390 6.6390 6.9947 6.9947 7.4916 7.4916 7.8148 7.8148 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 0.4481-0.5375 ( 8518 PWs) bands (ev): -3.1508 -3.1508 -3.1477 -3.1477 -0.7260 -0.7260 -0.6968 -0.6968 3.2420 3.2420 3.2526 3.2526 3.8054 3.8054 3.8095 3.8095 4.3317 4.3317 4.3350 4.3350 4.8223 4.8223 4.8590 4.8590 6.0753 6.0753 6.0810 6.0810 6.7070 6.7070 6.7316 6.7316 7.4878 7.4878 7.5273 7.5273 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 0.7273-0.0000 ( 8531 PWs) bands (ev): -3.3850 -3.3850 -2.3142 -2.3142 -1.9580 -1.9580 0.1964 0.1964 2.5138 2.5138 3.4071 3.4071 3.5612 3.5612 3.8832 3.8832 4.4506 4.4506 4.4968 4.4968 4.6623 4.6623 5.2542 5.2542 5.5850 5.5850 6.3080 6.3080 6.8540 6.8540 7.1105 7.1105 7.6596 7.6596 7.8599 7.8599 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 0.3934 0.3934 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7273 0.2687 ( 8531 PWs) bands (ev): -3.3242 -3.3242 -2.7473 -2.7473 -1.3799 -1.3799 -0.0632 -0.0632 2.8503 2.8503 3.4432 3.4432 3.6018 3.6018 3.9086 3.9086 4.2531 4.2531 4.5030 4.5030 4.6736 4.6736 4.8042 4.8042 5.7181 5.7181 6.2856 6.2856 6.7905 6.7905 6.8866 6.8866 7.7049 7.7049 7.9284 7.9284 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 0.7701 0.7701 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7273-0.5375 ( 8526 PWs) bands (ev): -3.1262 -3.1262 -3.1207 -3.1207 -0.6595 -0.6595 -0.6455 -0.6455 3.3954 3.3954 3.3994 3.3994 3.8060 3.8060 3.8106 3.8106 4.1344 4.1344 4.1460 4.1460 4.6230 4.6230 4.6495 4.6495 5.8556 5.8556 5.8701 5.8701 6.8277 6.8277 6.8408 6.8408 7.8854 7.8854 7.9336 7.9336 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 1.0065-0.0000 ( 8518 PWs) bands (ev): -3.4843 -3.4843 -2.4009 -2.4009 -1.8688 -1.8688 0.2662 0.2662 2.9787 2.9787 3.0795 3.0795 3.4018 3.4018 4.0365 4.0365 4.3521 4.3521 4.3829 4.3829 4.9894 4.9894 5.0395 5.0395 5.2584 5.2584 6.2792 6.2792 7.0822 7.0822 7.3731 7.3731 7.5160 7.5160 7.6473 7.6473 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 0.8428 0.8428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0065 0.2687 ( 8530 PWs) bands (ev): -3.3961 -3.3961 -2.7446 -2.7446 -1.4380 -1.4380 -0.0977 -0.0977 3.2518 3.2518 3.3675 3.3675 3.6615 3.6615 4.1478 4.1478 4.2049 4.2049 4.3743 4.3743 4.7824 4.7824 4.8247 4.8247 5.4215 5.4215 6.3442 6.3442 6.6571 6.6571 6.7407 6.7407 7.3530 7.3530 7.7471 7.7471 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 0.0433 0.0433 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 1.0065-0.5375 ( 8510 PWs) bands (ev): -3.1427 -3.1427 -3.1373 -3.1373 -0.7793 -0.7793 -0.7721 -0.7721 3.8175 3.8175 3.8296 3.8296 3.8751 3.8751 3.8759 3.8759 4.2388 4.2388 4.2507 4.2507 4.5569 4.5569 4.5753 4.5753 5.8393 5.8393 5.8402 5.8402 6.3874 6.3874 6.3963 6.3963 7.4518 7.4518 7.4651 7.4651 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 0.0019 0.0019 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3896 0.0000 ( 8527 PWs) bands (ev): -3.7257 -3.7257 -2.4467 -2.4467 -1.6187 -1.6187 0.2635 0.2635 2.5279 2.5279 2.7992 2.7992 4.0443 4.0443 4.1610 4.1610 4.2039 4.2039 4.4583 4.4583 4.7384 4.7384 4.8951 4.8951 5.8339 5.8339 5.9090 5.9090 6.9044 6.9044 7.1530 7.1530 7.6508 7.6508 7.9584 7.9585 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 = 0.3333-0.3896 0.2687 ( 8528 PWs) bands (ev): -3.5769 -3.5769 -2.6919 -2.6919 -1.4447 -1.4447 -0.2188 -0.2188 3.0247 3.0247 3.3358 3.3358 3.8534 3.8534 4.1334 4.1334 4.4628 4.4628 4.5854 4.5854 4.7872 4.7872 5.1130 5.1130 5.2687 5.2687 6.0614 6.0614 6.4276 6.4276 6.7259 6.7259 7.7102 7.7102 8.0046 8.0046 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 = 0.3333-0.3896-0.5375 ( 8502 PWs) bands (ev): -3.1789 -3.1789 -3.1763 -3.1763 -0.9543 -0.9543 -0.9406 -0.9406 3.8403 3.8403 3.8778 3.8778 4.0120 4.0120 4.0259 4.0259 4.2769 4.2769 4.2983 4.2983 5.0960 5.0960 5.1122 5.1122 5.7006 5.7006 5.7318 5.7318 5.9394 5.9394 5.9453 5.9453 7.9281 7.9282 7.9411 7.9411 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 = 0.3333-0.1104 0.0000 ( 8545 PWs) bands (ev): -3.8807 -3.8807 -2.4095 -2.4095 -1.4528 -1.4528 0.1960 0.1960 2.1908 2.1908 2.6959 2.6959 4.0954 4.0954 4.2620 4.2620 4.2878 4.2878 4.6595 4.6595 4.8045 4.8045 4.9549 4.9549 5.6534 5.6534 6.4435 6.4435 6.4969 6.4969 7.2216 7.2216 7.6085 7.6085 7.8207 7.8207 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 = 0.3333-0.1104 0.2687 ( 8525 PWs) bands (ev): -3.7003 -3.7003 -2.6446 -2.6446 -1.4048 -1.4048 -0.2939 -0.2939 2.8471 2.8471 3.2025 3.2025 3.9238 3.9238 4.3333 4.3333 4.4955 4.4955 4.6415 4.6415 4.9020 4.9020 5.0239 5.0239 5.6202 5.6202 6.0578 6.0578 6.5081 6.5081 6.5747 6.5747 7.5866 7.5866 8.1057 8.1060 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 = 0.3333-0.1104-0.5375 ( 8510 PWs) bands (ev): -3.2146 -3.2146 -3.2146 -3.2146 -0.9987 -0.9987 -0.9987 -0.9987 3.8106 3.8106 3.8106 3.8106 4.0630 4.0630 4.0630 4.0630 4.3359 4.3359 4.3359 4.3359 5.4278 5.4278 5.4278 5.4278 5.7571 5.7571 5.7571 5.7571 5.7823 5.7823 5.7823 5.7823 7.8806 7.8806 7.8806 7.8806 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 0.1688-0.0000 ( 8548 PWs) bands (ev): -3.8075 -3.8075 -2.3228 -2.3228 -1.5645 -1.5645 0.1282 0.1282 2.4010 2.4010 2.8602 2.8602 3.6174 3.6174 4.3387 4.3387 4.3804 4.3804 4.6347 4.6347 4.7906 4.7906 5.2785 5.2785 5.5555 5.5555 5.9620 5.9620 6.6730 6.6730 7.3266 7.3266 7.6005 7.6005 7.9716 7.9716 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 0.1688 0.2687 ( 8526 PWs) bands (ev): -3.6439 -3.6439 -2.6435 -2.6435 -1.3511 -1.3511 -0.2652 -0.2652 2.8896 2.8896 3.2426 3.2426 3.7289 3.7289 4.0232 4.0232 4.5172 4.5172 4.7158 4.7158 4.9038 4.9038 5.1923 5.1923 5.6205 5.6205 6.0634 6.0634 6.3500 6.3500 6.8963 6.8963 7.4003 7.4003 7.8382 7.8382 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 0.0287 0.0287 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1688-0.5375 ( 8532 PWs) bands (ev): -3.2028 -3.2028 -3.2024 -3.2024 -0.8970 -0.8970 -0.8755 -0.8755 3.5340 3.5340 3.5721 3.5721 3.9605 3.9605 3.9754 3.9754 4.4085 4.4085 4.4241 4.4241 5.0888 5.0888 5.1116 5.1116 6.0127 6.0127 6.0333 6.0333 6.1251 6.1251 6.1344 6.1344 7.5849 7.5849 7.6261 7.6261 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 =-0.5000-0.6721 0.0000 ( 8520 PWs) bands (ev): -3.3851 -3.3851 -2.3141 -2.3141 -1.9580 -1.9580 0.1963 0.1963 2.5273 2.5273 3.4109 3.4109 3.5707 3.5707 3.7853 3.7853 4.4600 4.4600 4.5642 4.5642 4.6800 4.6800 5.2501 5.2501 5.7310 5.7310 6.0333 6.0333 6.8902 6.8902 6.9356 6.9356 7.9352 7.9352 8.0284 8.0286 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 =-0.5000-0.6721 0.2687 ( 8530 PWs) bands (ev): -3.3243 -3.3243 -2.7472 -2.7472 -1.3801 -1.3801 -0.0616 -0.0616 2.8053 2.8053 3.4854 3.4854 3.7154 3.7154 3.8143 3.8143 4.3806 4.3806 4.4289 4.4289 4.5658 4.5658 4.7970 4.7970 5.8574 5.8574 6.1099 6.1099 6.7989 6.7989 6.8838 6.8838 7.7603 7.7603 8.0895 8.0895 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 =-0.5000-0.6721-0.5375 ( 8548 PWs) bands (ev): -3.1235 -3.1235 -3.1235 -3.1235 -0.6520 -0.6520 -0.6520 -0.6520 3.3636 3.3636 3.3636 3.3636 3.8220 3.8220 3.8220 3.8220 4.3287 4.3287 4.3287 4.3287 4.4384 4.4384 4.4384 4.4384 5.9036 5.9036 5.9036 5.9036 6.8101 6.8101 6.8101 6.8101 7.8958 7.8958 7.8958 7.8958 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 =-0.5000-0.3929 0.0000 ( 8512 PWs) bands (ev): -3.5097 -3.5097 -2.3571 -2.3571 -1.8522 -1.8522 0.2195 0.2195 2.8049 2.8049 3.1384 3.1384 3.5933 3.5933 3.7089 3.7089 4.4285 4.4285 4.5435 4.5435 4.8923 4.8923 5.1074 5.1074 5.4371 5.4371 6.1199 6.1199 7.0468 7.0468 7.1851 7.1851 7.6708 7.6708 7.7863 7.7863 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 =-0.5000-0.3929 0.2687 ( 8526 PWs) bands (ev): -3.4149 -3.4149 -2.7266 -2.7266 -1.4042 -1.4042 -0.1172 -0.1172 3.1085 3.1085 3.3745 3.3745 3.6909 3.6909 3.8308 3.8308 4.3257 4.3257 4.5479 4.5479 4.7043 4.7043 4.8952 4.8952 5.5858 5.5858 6.2634 6.2634 6.6016 6.6016 6.9104 6.9104 7.3991 7.3991 7.6547 7.6547 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 0.9448 0.9448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3929-0.5375 ( 8516 PWs) bands (ev): -3.1444 -3.1444 -3.1419 -3.1419 -0.7619 -0.7619 -0.7476 -0.7476 3.5413 3.5413 3.5461 3.5461 3.9319 3.9319 3.9362 3.9362 4.2627 4.2627 4.2675 4.2675 4.6403 4.6403 4.6675 4.6675 5.9282 5.9282 5.9297 5.9297 6.4833 6.4833 6.4969 6.4969 7.5611 7.5611 7.5710 7.5710 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 =-0.5000-0.1136 0.0000 ( 8527 PWs) bands (ev): -3.7257 -3.7257 -2.4467 -2.4467 -1.6187 -1.6187 0.2635 0.2635 2.5279 2.5279 2.7992 2.7992 4.0443 4.0443 4.1610 4.1610 4.2039 4.2039 4.4583 4.4583 4.7384 4.7384 4.8951 4.8951 5.8339 5.8339 5.9090 5.9090 6.9044 6.9044 7.1530 7.1530 7.6508 7.6509 7.9590 7.9592 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 =-0.5000-0.1136 0.2687 ( 8528 PWs) bands (ev): -3.5769 -3.5769 -2.6919 -2.6919 -1.4447 -1.4447 -0.2188 -0.2188 3.0247 3.0247 3.3358 3.3358 3.8534 3.8534 4.1334 4.1334 4.4628 4.4628 4.5854 4.5854 4.7872 4.7872 5.1130 5.1130 5.2687 5.2687 6.0614 6.0614 6.4276 6.4276 6.7259 6.7259 7.7102 7.7102 8.0046 8.0046 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 =-0.5000-0.1136-0.5375 ( 8502 PWs) bands (ev): -3.1789 -3.1789 -3.1763 -3.1763 -0.9543 -0.9543 -0.9406 -0.9406 3.8403 3.8403 3.8778 3.8778 4.0120 4.0120 4.0259 4.0259 4.2769 4.2769 4.2983 4.2983 5.0960 5.0960 5.1122 5.1122 5.7006 5.7006 5.7318 5.7318 5.9394 5.9394 5.9453 5.9453 7.9282 7.9282 7.9411 7.9411 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 =-0.5000-1.5098 0.0000 ( 8508 PWs) bands (ev): -3.8205 -3.8205 -2.4938 -2.4938 -1.4883 -1.4883 0.2837 0.2837 2.3521 2.3521 2.5841 2.5841 4.0308 4.0308 4.2061 4.2061 4.4845 4.4845 4.5281 4.5281 4.5868 4.5868 4.9051 4.9051 5.5007 5.5007 6.6559 6.6559 7.0794 7.0794 7.1592 7.1592 7.4173 7.4173 7.5396 7.5397 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 =-0.5000-1.5098 0.2687 ( 8528 PWs) bands (ev): -3.6497 -3.6497 -2.6785 -2.6785 -1.4622 -1.4622 -0.2640 -0.2640 2.9163 2.9163 3.2334 3.2334 3.8630 3.8630 4.4480 4.4480 4.5378 4.5378 4.6465 4.6465 4.7607 4.7607 4.9108 4.9108 5.3559 5.3559 6.1145 6.1145 6.4928 6.4928 6.7541 6.7541 7.8374 7.8374 8.1183 8.1183 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 =-0.5000-1.5098-0.5375 ( 8512 PWs) bands (ev): -3.1927 -3.1927 -3.1927 -3.1927 -1.0385 -1.0385 -1.0385 -1.0385 3.8778 3.8778 3.8778 3.8778 4.0304 4.0304 4.0304 4.0304 4.3842 4.3842 4.3842 4.3842 5.5038 5.5038 5.5038 5.5038 5.6235 5.6235 5.6235 5.6235 5.7095 5.7095 5.7095 5.7095 7.7760 7.7760 7.7760 7.7760 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 6.3021 ev ! total energy = -68.58153381 Ry Harris-Foulkes estimate = -68.58153381 Ry estimated scf accuracy < 9.7E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 18.32933921 Ry hartree contribution = 4.51917659 Ry xc contribution = -42.72204192 Ry ewald contribution = -48.70774966 Ry smearing contrib. (-TS) = -0.00025803 Ry convergence has been achieved in 13 iterations Writing output data file LaGe.save init_run : 20.00s CPU 29.65s WALL ( 1 calls) electrons : 272.23s CPU 277.56s WALL ( 1 calls) Called by init_run: wfcinit : 15.21s CPU 16.21s WALL ( 1 calls) potinit : 0.29s CPU 1.65s WALL ( 1 calls) Called by electrons: c_bands : 236.76s CPU 240.10s WALL ( 14 calls) sum_band : 33.50s CPU 34.07s WALL ( 14 calls) v_of_rho : 0.30s CPU 1.32s WALL ( 14 calls) v_h : 0.02s CPU 0.08s WALL ( 14 calls) v_xc : 0.27s CPU 0.82s WALL ( 14 calls) newd : 1.67s CPU 1.70s WALL ( 14 calls) mix_rho : 0.34s CPU 1.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.75s CPU 1.05s WALL ( 1740 calls) cegterg : 223.02s CPU 226.18s WALL ( 840 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.46s WALL ( 840 calls) addusdens : 0.18s CPU 0.25s WALL ( 14 calls) Called by *egterg: h_psi : 181.62s CPU 184.22s WALL ( 3456 calls) s_psi : 8.14s CPU 8.26s WALL ( 3456 calls) g_psi : 0.31s CPU 0.35s WALL ( 2556 calls) cdiaghg : 21.88s CPU 21.56s WALL ( 3336 calls) cegterg:over : 10.94s CPU 10.07s WALL ( 2556 calls) cegterg:upda : 2.87s CPU 3.84s WALL ( 2556 calls) cegterg:last : 1.47s CPU 1.84s WALL ( 893 calls) Called by h_psi: h_psi:vloc : 152.36s CPU 153.89s WALL ( 3456 calls) h_psi:vnl : 29.08s CPU 29.94s WALL ( 3456 calls) add_vuspsi : 10.21s CPU 11.58s WALL ( 3456 calls) General routines calbec : 24.83s CPU 24.01s WALL ( 4296 calls) fft : 0.56s CPU 1.48s WALL ( 268 calls) fftw : 167.17s CPU 167.92s WALL ( 430556 calls) Parallel routines fft_scatter : 80.27s CPU 82.00s WALL ( 430824 calls) PWSCF : 5m 1.84s CPU 5m52.12s WALL This run was terminated on: 17: 4:58 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=