Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:52:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 11 1442 1442 219 Max 43 43 12 1447 1447 224 Sum 1481 1481 421 51997 51997 7969 bravais-lattice index = 14 lattice parameter (alat) = 6.7010 a.u. unit-cell volume = 367.7586 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.700968 celldm(2)= 1.000000 celldm(3)= 1.222222 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.222222 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.818182 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 88 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1363636), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.2727273), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4090909), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.1428571 0.1363636), wk = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.2727273), wk = 0.0136054 k( 8) = ( 0.0000000 0.1428571 -0.4090909), wk = 0.0136054 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.2857143 0.1363636), wk = 0.0136054 k( 11) = ( 0.0000000 0.2857143 0.2727273), wk = 0.0136054 k( 12) = ( 0.0000000 0.2857143 -0.4090909), wk = 0.0136054 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 14) = ( 0.0000000 0.4285714 0.1363636), wk = 0.0136054 k( 15) = ( 0.0000000 0.4285714 0.2727273), wk = 0.0136054 k( 16) = ( 0.0000000 0.4285714 -0.4090909), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.1428571 0.1363636), wk = 0.0136054 k( 19) = ( 0.1428571 0.1428571 0.2727273), wk = 0.0136054 k( 20) = ( 0.1428571 0.1428571 -0.4090909), wk = 0.0068027 k( 21) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.2857143 0.1363636), wk = 0.0136054 k( 23) = ( 0.1428571 0.2857143 0.2727273), wk = 0.0136054 k( 24) = ( 0.1428571 0.2857143 -0.4090909), wk = 0.0136054 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 26) = ( 0.1428571 0.4285714 0.1363636), wk = 0.0136054 k( 27) = ( 0.1428571 0.4285714 0.2727273), wk = 0.0136054 k( 28) = ( 0.1428571 0.4285714 -0.4090909), wk = 0.0136054 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0068027 k( 30) = ( 0.2857143 0.2857143 0.1363636), wk = 0.0136054 k( 31) = ( 0.2857143 0.2857143 0.2727273), wk = 0.0136054 k( 32) = ( 0.2857143 0.2857143 -0.4090909), wk = 0.0068027 k( 33) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 0.4285714 0.1363636), wk = 0.0136054 k( 35) = ( 0.2857143 0.4285714 0.2727273), wk = 0.0136054 k( 36) = ( 0.2857143 0.4285714 -0.4090909), wk = 0.0136054 k( 37) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0068027 k( 38) = ( 0.4285714 0.4285714 0.1363636), wk = 0.0136054 k( 39) = ( 0.4285714 0.4285714 0.2727273), wk = 0.0136054 k( 40) = ( 0.4285714 0.4285714 -0.4090909), wk = 0.0068027 k( 41) = ( 0.0000000 -0.1428571 0.1363636), wk = 0.0136054 k( 42) = ( 0.0000000 -0.1428571 0.2727273), wk = 0.0136054 k( 43) = ( 0.0000000 -0.2857143 0.1363636), wk = 0.0136054 k( 44) = ( 0.0000000 -0.2857143 0.2727273), wk = 0.0136054 k( 45) = ( 0.0000000 -0.4285714 0.1363636), wk = 0.0136054 k( 46) = ( 0.0000000 -0.4285714 0.2727273), wk = 0.0136054 k( 47) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0068027 k( 48) = ( 0.1428571 -0.1428571 0.1363636), wk = 0.0068027 k( 49) = ( -0.1428571 0.1428571 0.1363636), wk = 0.0068027 k( 50) = ( 0.1428571 -0.1428571 0.2727273), wk = 0.0068027 k( 51) = ( -0.1428571 0.1428571 0.2727273), wk = 0.0068027 k( 52) = ( 0.1428571 -0.1428571 -0.4090909), wk = 0.0068027 k( 53) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 54) = ( -0.1428571 -0.2857143 0.1363636), wk = 0.0136054 k( 55) = ( 0.2857143 -0.1428571 0.1363636), wk = 0.0136054 k( 56) = ( -0.2857143 0.1428571 0.1363636), wk = 0.0136054 k( 57) = ( -0.1428571 -0.2857143 0.2727273), wk = 0.0136054 k( 58) = ( 0.2857143 -0.1428571 0.2727273), wk = 0.0136054 k( 59) = ( -0.2857143 0.1428571 0.2727273), wk = 0.0136054 k( 60) = ( 0.2857143 -0.1428571 -0.4090909), wk = 0.0136054 k( 61) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0136054 k( 62) = ( -0.1428571 -0.4285714 0.1363636), wk = 0.0136054 k( 63) = ( 0.4285714 -0.1428571 0.1363636), wk = 0.0136054 k( 64) = ( -0.4285714 0.1428571 0.1363636), wk = 0.0136054 k( 65) = ( -0.1428571 -0.4285714 0.2727273), wk = 0.0136054 k( 66) = ( 0.4285714 -0.1428571 0.2727273), wk = 0.0136054 k( 67) = ( -0.4285714 0.1428571 0.2727273), wk = 0.0136054 k( 68) = ( 0.4285714 -0.1428571 -0.4090909), wk = 0.0136054 k( 69) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.2857143 0.1363636), wk = 0.0068027 k( 71) = ( -0.2857143 0.2857143 0.1363636), wk = 0.0068027 k( 72) = ( 0.2857143 -0.2857143 0.2727273), wk = 0.0068027 k( 73) = ( -0.2857143 0.2857143 0.2727273), wk = 0.0068027 k( 74) = ( 0.2857143 -0.2857143 -0.4090909), wk = 0.0068027 k( 75) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0136054 k( 76) = ( -0.2857143 -0.4285714 0.1363636), wk = 0.0136054 k( 77) = ( 0.4285714 -0.2857143 0.1363636), wk = 0.0136054 k( 78) = ( -0.4285714 0.2857143 0.1363636), wk = 0.0136054 k( 79) = ( -0.2857143 -0.4285714 0.2727273), wk = 0.0136054 k( 80) = ( 0.4285714 -0.2857143 0.2727273), wk = 0.0136054 k( 81) = ( -0.4285714 0.2857143 0.2727273), wk = 0.0136054 k( 82) = ( 0.4285714 -0.2857143 -0.4090909), wk = 0.0136054 k( 83) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0068027 k( 84) = ( 0.4285714 -0.4285714 0.1363636), wk = 0.0068027 k( 85) = ( -0.4285714 0.4285714 0.1363636), wk = 0.0068027 k( 86) = ( 0.4285714 -0.4285714 0.2727273), wk = 0.0068027 k( 87) = ( -0.4285714 0.4285714 0.2727273), wk = 0.0068027 k( 88) = ( 0.4285714 -0.4285714 -0.4090909), wk = 0.0068027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0136054 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0136054 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0136054 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0136054 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0136054 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0068027 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0136054 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0136054 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0136054 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0136054 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0068027 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0136054 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0068027 k( 33) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0136054 k( 35) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 36) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0136054 k( 37) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0068027 k( 38) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0136054 k( 39) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 40) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0068027 k( 41) = ( 0.0000000 -0.1428571 0.1666667), wk = 0.0136054 k( 42) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0136054 k( 43) = ( 0.0000000 -0.2857143 0.1666667), wk = 0.0136054 k( 44) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0136054 k( 45) = ( 0.0000000 -0.4285714 0.1666667), wk = 0.0136054 k( 46) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0068027 k( 48) = ( 0.1428571 -0.1428571 0.1666667), wk = 0.0068027 k( 49) = ( -0.1428571 0.1428571 0.1666667), wk = 0.0068027 k( 50) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0068027 k( 51) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0068027 k( 52) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0068027 k( 53) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 54) = ( -0.1428571 -0.2857143 0.1666667), wk = 0.0136054 k( 55) = ( 0.2857143 -0.1428571 0.1666667), wk = 0.0136054 k( 56) = ( -0.2857143 0.1428571 0.1666667), wk = 0.0136054 k( 57) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 58) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 59) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 60) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0136054 k( 61) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0136054 k( 62) = ( -0.1428571 -0.4285714 0.1666667), wk = 0.0136054 k( 63) = ( 0.4285714 -0.1428571 0.1666667), wk = 0.0136054 k( 64) = ( -0.4285714 0.1428571 0.1666667), wk = 0.0136054 k( 65) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 66) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 67) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 68) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0136054 k( 69) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.2857143 0.1666667), wk = 0.0068027 k( 71) = ( -0.2857143 0.2857143 0.1666667), wk = 0.0068027 k( 72) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0068027 k( 73) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0068027 k( 74) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0068027 k( 75) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0136054 k( 76) = ( -0.2857143 -0.4285714 0.1666667), wk = 0.0136054 k( 77) = ( 0.4285714 -0.2857143 0.1666667), wk = 0.0136054 k( 78) = ( -0.4285714 0.2857143 0.1666667), wk = 0.0136054 k( 79) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 80) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 81) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 82) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0136054 k( 83) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0068027 k( 84) = ( 0.4285714 -0.4285714 0.1666667), wk = 0.0068027 k( 85) = ( -0.4285714 0.4285714 0.1666667), wk = 0.0068027 k( 86) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0068027 k( 87) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0068027 k( 88) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0068027 Dense grid: 51997 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 380, 28) NL pseudopotentials 0.17 Mb ( 190, 60) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1445) G-vector shells 0.01 Mb ( 658) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.65 Mb ( 380, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 60, 2, 28) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 19.99076, renormalised to 20.00000 Starting wfc are 40 randomized atomic wfcs total cpu time spent up to now is 2.9 secs per-process dynamical memory: 24.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 total cpu time spent up to now is 9.7 secs total energy = -96.73773715 Ry Harris-Foulkes estimate = -97.62593058 Ry estimated scf accuracy < 1.21593494 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-03, avg # of iterations = 3.4 total cpu time spent up to now is 15.6 secs total energy = -96.96832114 Ry Harris-Foulkes estimate = -97.62315725 Ry estimated scf accuracy < 1.39489191 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-03, avg # of iterations = 1.1 total cpu time spent up to now is 19.4 secs total energy = -97.04041565 Ry Harris-Foulkes estimate = -97.12690784 Ry estimated scf accuracy < 0.12189101 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 4.0 total cpu time spent up to now is 26.7 secs total energy = -97.19464562 Ry Harris-Foulkes estimate = -97.49052756 Ry estimated scf accuracy < 0.80263432 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-04, avg # of iterations = 3.0 total cpu time spent up to now is 32.5 secs total energy = -97.26654481 Ry Harris-Foulkes estimate = -97.27597376 Ry estimated scf accuracy < 0.05351854 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 1.1 total cpu time spent up to now is 36.2 secs total energy = -97.25525921 Ry Harris-Foulkes estimate = -97.26717203 Ry estimated scf accuracy < 0.03142288 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.6 total cpu time spent up to now is 40.6 secs total energy = -97.25934434 Ry Harris-Foulkes estimate = -97.25957590 Ry estimated scf accuracy < 0.00154437 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-06, avg # of iterations = 4.1 total cpu time spent up to now is 47.2 secs total energy = -97.26147554 Ry Harris-Foulkes estimate = -97.26137682 Ry estimated scf accuracy < 0.00002398 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 4.1 total cpu time spent up to now is 54.2 secs total energy = -97.26103447 Ry Harris-Foulkes estimate = -97.26166421 Ry estimated scf accuracy < 0.00106792 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 4.1 total cpu time spent up to now is 61.3 secs total energy = -97.26133951 Ry Harris-Foulkes estimate = -97.26142258 Ry estimated scf accuracy < 0.00018383 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.0 total cpu time spent up to now is 67.1 secs total energy = -97.26137288 Ry Harris-Foulkes estimate = -97.26137335 Ry estimated scf accuracy < 0.00000092 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 71.7 secs total energy = -97.26137296 Ry Harris-Foulkes estimate = -97.26137301 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 3.5 total cpu time spent up to now is 77.2 secs total energy = -97.26137306 Ry Harris-Foulkes estimate = -97.26137306 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 80.9 secs total energy = -97.26137304 Ry Harris-Foulkes estimate = -97.26137306 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-10, avg # of iterations = 2.8 total cpu time spent up to now is 85.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6519 PWs) bands (ev): -42.0719 -42.0719 -41.9583 -41.9583 -17.5493 -17.5493 -17.1366 -17.1366 -5.0062 -5.0062 -3.8318 -3.8318 -1.5491 -1.5491 -1.5312 -1.5312 -0.1395 -0.1395 -0.1170 -0.1170 4.1620 4.1620 6.7473 6.7473 13.0954 13.0954 14.5015 14.5109 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1364 ( 6483 PWs) bands (ev): -42.0718 -42.0718 -41.9583 -41.9583 -17.5208 -17.5208 -17.1624 -17.1624 -4.9917 -4.9917 -3.9765 -3.9765 -1.5028 -1.5028 -1.4848 -1.4848 -0.1900 -0.1900 -0.1676 -0.1676 4.4132 4.4132 7.1291 7.1291 12.7084 12.7084 13.8942 13.8942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2727 ( 6498 PWs) bands (ev): -42.0717 -42.0717 -41.9583 -41.9583 -17.4444 -17.4444 -17.2335 -17.2335 -4.9217 -4.9217 -4.2938 -4.2938 -1.3973 -1.3973 -1.3789 -1.3789 -0.3040 -0.3040 -0.2821 -0.2821 4.9345 4.9345 8.1048 8.1048 12.2206 12.2206 12.6626 12.6626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.4091 ( 6418 PWs) bands (ev): -42.0716 -42.0716 -41.9582 -41.9582 -17.3610 -17.3610 -17.3142 -17.3142 -4.8263 -4.8263 -4.5071 -4.5071 -1.3351 -1.3351 -1.3165 -1.3165 -0.3705 -0.3705 -0.3489 -0.3489 5.2101 5.2101 8.8314 8.8314 11.9348 11.9348 12.0370 12.0370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.0000 ( 6485 PWs) bands (ev): -42.0658 -42.0658 -41.9635 -41.9635 -17.5268 -17.5268 -17.1544 -17.1544 -4.9678 -4.9678 -3.9296 -3.9296 -1.5621 -1.5621 -1.4581 -1.4581 -0.3612 -0.3612 -0.1803 -0.1803 4.5175 4.5175 7.0437 7.0437 12.2986 12.2986 14.1131 14.1132 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1364 ( 6477 PWs) bands (ev): -42.0657 -42.0657 -41.9635 -41.9635 -17.5005 -17.5005 -17.1770 -17.1770 -4.9672 -4.9672 -4.0742 -4.0742 -1.5005 -1.5005 -1.4147 -1.4147 -0.3775 -0.3775 -0.2242 -0.2242 4.7316 4.7316 7.4180 7.4180 11.9539 11.9539 13.5137 13.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429 0.2727 ( 6478 PWs) bands (ev): -42.0656 -42.0656 -41.9634 -41.9634 -17.4303 -17.4303 -17.2401 -17.2401 -4.9264 -4.9264 -4.3862 -4.3862 -1.3643 -1.3643 -1.3155 -1.3155 -0.4377 -0.4377 -0.3239 -0.3239 5.1882 5.1882 8.3736 8.3736 11.4608 11.4608 12.6489 12.6489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1429-0.4091 ( 6516 PWs) bands (ev): -42.0656 -42.0656 -41.9635 -41.9635 -17.3541 -17.3541 -17.3126 -17.3126 -4.8445 -4.8445 -4.5965 -4.5965 -1.2861 -1.2861 -1.2563 -1.2563 -0.4846 -0.4846 -0.3825 -0.3825 5.4347 5.4347 9.0817 9.0817 11.2736 11.2736 12.0665 12.0665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.0000 ( 6470 PWs) bands (ev): -42.0490 -42.0490 -41.9782 -41.9782 -17.4647 -17.4647 -17.2060 -17.2060 -4.8532 -4.8532 -4.1628 -4.1628 -1.5901 -1.5901 -1.2346 -1.2346 -0.8461 -0.8461 -0.3411 -0.3411 5.4030 5.4030 7.6902 7.6902 10.8736 10.8736 13.2528 13.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.1364 ( 6487 PWs) bands (ev): -42.0490 -42.0490 -41.9782 -41.9782 -17.4449 -17.4449 -17.2201 -17.2201 -4.8893 -4.8893 -4.3011 -4.3011 -1.5004 -1.5004 -1.2008 -1.2008 -0.8021 -0.8021 -0.3675 -0.3675 5.5590 5.5590 8.0422 8.0422 10.6155 10.6155 12.8008 12.8008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857 0.2727 ( 6493 PWs) bands (ev): -42.0489 -42.0489 -41.9782 -41.9782 -17.3928 -17.3928 -17.2607 -17.2607 -4.9273 -4.9273 -4.5863 -4.5863 -1.3117 -1.3117 -1.1247 -1.1247 -0.7530 -0.7530 -0.4289 -0.4289 5.8977 5.8977 8.9377 8.9377 10.1819 10.1819 12.4685 12.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2857-0.4091 ( 6500 PWs) bands (ev): -42.0489 -42.0489 -41.9782 -41.9782 -17.3377 -17.3377 -17.3101 -17.3101 -4.8899 -4.8899 -4.7747 -4.7747 -1.2058 -1.2058 -1.0803 -1.0803 -0.7526 -0.7526 -0.4658 -0.4658 6.0831 6.0831 9.5666 9.5666 10.0268 10.0268 12.3306 12.3306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.0000 ( 6482 PWs) bands (ev): -42.0254 -42.0254 -42.0001 -42.0001 -17.3775 -17.3775 -17.2848 -17.2848 -4.6684 -4.6684 -4.4291 -4.4291 -1.5294 -1.5294 -1.2832 -1.2832 -0.9233 -0.9233 -0.6017 -0.6017 6.5576 6.5576 7.6457 7.6457 10.5413 10.5413 11.6874 11.6874 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.1364 ( 6504 PWs) bands (ev): -42.0254 -42.0254 -42.0002 -42.0002 -17.3677 -17.3677 -17.2872 -17.2872 -4.7498 -4.7498 -4.5470 -4.5470 -1.4263 -1.4263 -1.1950 -1.1950 -0.9056 -0.9056 -0.6054 -0.6054 6.6890 6.6890 7.8503 7.8503 10.4311 10.4311 11.5628 11.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286 0.2727 ( 6494 PWs) bands (ev): -42.0254 -42.0254 -42.0001 -42.0001 -17.3436 -17.3436 -17.2963 -17.2963 -4.8879 -4.8879 -4.7734 -4.7734 -1.2274 -1.2274 -1.0478 -1.0478 -0.8670 -0.8670 -0.6159 -0.6159 6.9522 6.9522 8.2127 8.2127 10.4945 10.4945 11.6046 11.6046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4286-0.4091 ( 6494 PWs) bands (ev): -42.0254 -42.0254 -42.0001 -42.0001 -17.3210 -17.3210 -17.3115 -17.3115 -4.9280 -4.9280 -4.9017 -4.9017 -1.1265 -1.1265 -0.9906 -0.9906 -0.8454 -0.8454 -0.6234 -0.6234 7.0815 7.0815 8.3338 8.3338 10.8045 10.8045 11.8680 11.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 6471 PWs) bands (ev): -42.0602 -42.0602 -41.9681 -41.9681 -17.5063 -17.5063 -17.1702 -17.1702 -4.9340 -4.9340 -4.0134 -4.0134 -1.5748 -1.5748 -1.3949 -1.3949 -0.5668 -0.5668 -0.2033 -0.2033 4.7985 4.7985 7.2980 7.2980 12.1323 12.1323 12.9467 12.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1364 ( 6480 PWs) bands (ev): -42.0602 -42.0602 -41.9681 -41.9681 -17.4820 -17.4820 -17.1900 -17.1900 -4.9442 -4.9442 -4.1553 -4.1553 -1.5212 -1.5212 -1.3382 -1.3382 -0.5428 -0.5428 -0.2656 -0.2656 5.0012 5.0012 7.6600 7.6600 11.7794 11.7794 12.6343 12.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2727 ( 6480 PWs) bands (ev): -42.0601 -42.0601 -41.9680 -41.9680 -17.4175 -17.4175 -17.2458 -17.2458 -4.9268 -4.9268 -4.4580 -4.4580 -1.3939 -1.3939 -1.2209 -1.2209 -0.5171 -0.5171 -0.4101 -0.4101 5.4334 5.4334 8.5847 8.5847 11.3098 11.3098 12.1794 12.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.4091 ( 6502 PWs) bands (ev): -42.0601 -42.0601 -41.9680 -41.9680 -17.3479 -17.3479 -17.3111 -17.3111 -4.8566 -4.8566 -4.6628 -4.6628 -1.3135 -1.3135 -1.1586 -1.1586 -0.5196 -0.5196 -0.4949 -0.4949 5.6661 5.6661 9.2663 9.2663 11.1316 11.1316 12.1270 12.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 6497 PWs) bands (ev): -42.0450 -42.0450 -41.9812 -41.9812 -17.4496 -17.4496 -17.2162 -17.2162 -4.8328 -4.8328 -4.2171 -4.2171 -1.6081 -1.6081 -1.1872 -1.1872 -0.9808 -0.9808 -0.3342 -0.3342 5.5331 5.5331 7.7775 7.7775 11.0256 11.0256 12.8019 12.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1364 ( 6485 PWs) bands (ev): -42.0450 -42.0450 -41.9812 -41.9812 -17.4313 -17.4313 -17.2284 -17.2284 -4.8719 -4.8719 -4.3483 -4.3483 -1.5352 -1.5352 -1.1505 -1.1505 -0.9101 -0.9101 -0.3893 -0.3893 5.7199 5.7199 8.1134 8.1134 10.7679 10.7679 12.1414 12.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2727 ( 6496 PWs) bands (ev): -42.0449 -42.0449 -41.9812 -41.9812 -17.3833 -17.3833 -17.2641 -17.2641 -4.9188 -4.9188 -4.6184 -4.6184 -1.3683 -1.3683 -1.0746 -1.0746 -0.8002 -0.8002 -0.5172 -0.5172 6.1163 6.1163 8.9692 8.9692 10.3638 10.3638 11.7865 11.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.4091 ( 6500 PWs) bands (ev): -42.0449 -42.0449 -41.9812 -41.9812 -17.3329 -17.3329 -17.3084 -17.3084 -4.8878 -4.8878 -4.7978 -4.7978 -1.2602 -1.2602 -1.0364 -1.0364 -0.7789 -0.7789 -0.5831 -0.5831 6.3266 6.3266 9.5863 9.5863 10.2065 10.2065 11.9373 11.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 6496 PWs) bands (ev): -42.0237 -42.0237 -42.0009 -42.0009 -17.3705 -17.3705 -17.2869 -17.2869 -4.6682 -4.6682 -4.4540 -4.4540 -1.5667 -1.5667 -1.3578 -1.3578 -0.8862 -0.8862 -0.5759 -0.5759 6.5397 6.5397 7.5451 7.5451 10.7852 10.7852 11.7607 11.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1364 ( 6497 PWs) bands (ev): -42.0237 -42.0237 -42.0009 -42.0009 -17.3612 -17.3612 -17.2886 -17.2886 -4.7446 -4.7446 -4.5634 -4.5634 -1.4768 -1.4768 -1.2729 -1.2729 -0.8725 -0.8725 -0.6011 -0.6011 6.7288 6.7288 7.7912 7.7912 10.5727 10.5727 11.3926 11.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2727 ( 6494 PWs) bands (ev): -42.0236 -42.0236 -42.0009 -42.0009 -17.3387 -17.3387 -17.2960 -17.2960 -4.8765 -4.8765 -4.7747 -4.7747 -1.2845 -1.2845 -1.1104 -1.1104 -0.8629 -0.8629 -0.6709 -0.6709 7.1248 7.1248 8.3105 8.3105 10.4006 10.4006 11.1487 11.1487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.4091 ( 6490 PWs) bands (ev): -42.0236 -42.0236 -42.0008 -42.0008 -17.3178 -17.3178 -17.3093 -17.3093 -4.9156 -4.9156 -4.8955 -4.8955 -1.1656 -1.1656 -1.0208 -1.0208 -0.8889 -0.8889 -0.7194 -0.7194 7.3273 7.3273 8.5528 8.5528 10.5300 10.5300 11.2541 11.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 6501 PWs) bands (ev): -42.0341 -42.0341 -41.9900 -41.9900 -17.4086 -17.4086 -17.2464 -17.2464 -4.7691 -4.7691 -4.3529 -4.3529 -1.6582 -1.6582 -1.2692 -1.2692 -1.0186 -1.0186 -0.3737 -0.3737 5.9136 5.9136 7.7654 7.7654 11.1488 11.1488 12.0785 12.0785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1364 ( 6492 PWs) bands (ev): -42.0341 -42.0341 -41.9900 -41.9900 -17.3944 -17.3944 -17.2535 -17.2535 -4.8184 -4.8184 -4.4658 -4.4658 -1.5928 -1.5928 -1.2029 -1.2029 -0.9770 -0.9770 -0.4557 -0.4557 6.1648 6.1648 8.0981 8.0981 10.8817 10.8817 11.2657 11.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2727 ( 6483 PWs) bands (ev): -42.0341 -42.0341 -41.9899 -41.9899 -17.3583 -17.3583 -17.2756 -17.2756 -4.8932 -4.8932 -4.6950 -4.6950 -1.4226 -1.4226 -1.0761 -1.0761 -0.9083 -0.9083 -0.6592 -0.6592 6.7092 6.7092 8.9490 8.9490 10.4971 10.4971 10.8447 10.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.4091 ( 6506 PWs) bands (ev): -42.0341 -42.0341 -41.9899 -41.9899 -17.3215 -17.3215 -17.3053 -17.3053 -4.8857 -4.8857 -4.8458 -4.8458 -1.2888 -1.2888 -1.0111 -1.0111 -0.8848 -0.8848 -0.8089 -0.8089 7.0035 7.0035 9.5550 9.5550 10.3466 10.3466 11.0918 11.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 6503 PWs) bands (ev): -42.0191 -42.0191 -42.0033 -42.0033 -17.3522 -17.3522 -17.2941 -17.2941 -4.6607 -4.6607 -4.5148 -4.5148 -1.6621 -1.6621 -1.5324 -1.5324 -0.7632 -0.7632 -0.5205 -0.5205 6.5279 6.5279 7.2692 7.2692 10.9412 10.9412 11.4069 11.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1364 ( 6496 PWs) bands (ev): -42.0191 -42.0191 -42.0033 -42.0033 -17.3445 -17.3445 -17.2940 -17.2940 -4.7274 -4.7274 -4.6043 -4.6043 -1.5885 -1.5885 -1.4535 -1.4535 -0.7824 -0.7824 -0.5881 -0.5881 6.8324 6.8324 7.6028 7.6028 10.6533 10.6533 10.9294 10.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2727 ( 6492 PWs) bands (ev): -42.0190 -42.0190 -42.0033 -42.0033 -17.3263 -17.3263 -17.2967 -17.2967 -4.8475 -4.8475 -4.7792 -4.7792 -1.4000 -1.4000 -1.2671 -1.2671 -0.8649 -0.8649 -0.7681 -0.7681 7.5454 7.5454 8.4445 8.4445 10.2446 10.2446 10.4746 10.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.4091 ( 6488 PWs) bands (ev): -42.0190 -42.0190 -42.0032 -42.0032 -17.3104 -17.3104 -17.3048 -17.3048 -4.8870 -4.8870 -4.8795 -4.8795 -1.2386 -1.2386 -1.1036 -1.1036 -0.9901 -0.9901 -0.9197 -0.9197 7.9795 7.9795 9.0322 9.0322 10.1136 10.1136 10.4213 10.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4286-0.0000 ( 6498 PWs) bands (ev): -42.0131 -42.0131 -42.0075 -42.0075 -17.3291 -17.3291 -17.3083 -17.3083 -4.6336 -4.6336 -4.5823 -4.5823 -1.7312 -1.7312 -1.6880 -1.6880 -0.6045 -0.6045 -0.5105 -0.5105 6.6297 6.6297 6.9095 6.9095 10.6934 10.6934 10.8425 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4286 0.1364 ( 6506 PWs) bands (ev): -42.0131 -42.0131 -42.0075 -42.0075 -17.3238 -17.3238 -17.3057 -17.3057 -4.6961 -4.6961 -4.6528 -4.6528 -1.6620 -1.6620 -1.6155 -1.6155 -0.6725 -0.6725 -0.6004 -0.6004 7.0169 7.0169 7.3050 7.3050 10.4907 10.4907 10.5681 10.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4286 0.2727 ( 6495 PWs) bands (ev): -42.0131 -42.0131 -42.0074 -42.0074 -17.3121 -17.3121 -17.3015 -17.3015 -4.8142 -4.8142 -4.7903 -4.7903 -1.4706 -1.4706 -1.4221 -1.4221 -0.8620 -0.8620 -0.8328 -0.8328 8.0044 8.0044 8.3427 8.3427 10.1607 10.1607 10.1795 10.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.4286-0.4091 ( 6496 PWs) bands (ev): -42.0130 -42.0130 -42.0074 -42.0074 -17.3037 -17.3037 -17.3018 -17.3018 -4.8642 -4.8642 -4.8634 -4.8634 -1.2735 -1.2735 -1.2189 -1.2189 -1.0656 -1.0656 -1.0502 -1.0502 8.7742 8.7742 9.1806 9.1806 9.9807 9.9807 10.0536 10.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1429 0.1364 ( 6477 PWs) bands (ev): -42.0657 -42.0657 -41.9635 -41.9635 -17.5005 -17.5005 -17.1770 -17.1770 -4.9672 -4.9672 -4.0742 -4.0742 -1.5005 -1.5005 -1.4147 -1.4147 -0.3775 -0.3775 -0.2242 -0.2242 4.7316 4.7316 7.4180 7.4180 11.9539 11.9539 13.5137 13.5137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.1429 0.2727 ( 6478 PWs) bands (ev): -42.0656 -42.0656 -41.9634 -41.9634 -17.4303 -17.4303 -17.2401 -17.2401 -4.9264 -4.9264 -4.3862 -4.3862 -1.3643 -1.3643 -1.3155 -1.3155 -0.4377 -0.4377 -0.3239 -0.3239 5.1882 5.1882 8.3736 8.3736 11.4608 11.4608 12.6489 12.6489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2857 0.1364 ( 6487 PWs) bands (ev): -42.0490 -42.0490 -41.9782 -41.9782 -17.4449 -17.4449 -17.2201 -17.2201 -4.8893 -4.8893 -4.3011 -4.3011 -1.5004 -1.5004 -1.2008 -1.2008 -0.8021 -0.8021 -0.3675 -0.3675 5.5590 5.5590 8.0422 8.0422 10.6155 10.6155 12.8008 12.8008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.2857 0.2727 ( 6493 PWs) bands (ev): -42.0489 -42.0489 -41.9782 -41.9782 -17.3928 -17.3928 -17.2607 -17.2607 -4.9273 -4.9273 -4.5863 -4.5863 -1.3117 -1.3117 -1.1247 -1.1247 -0.7530 -0.7530 -0.4289 -0.4289 5.8977 5.8977 8.9377 8.9377 10.1819 10.1819 12.4685 12.4685 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4286 0.1364 ( 6504 PWs) bands (ev): -42.0254 -42.0254 -42.0002 -42.0002 -17.3677 -17.3677 -17.2872 -17.2872 -4.7498 -4.7498 -4.5470 -4.5470 -1.4263 -1.4263 -1.1950 -1.1950 -0.9056 -0.9056 -0.6054 -0.6054 6.6890 6.6890 7.8503 7.8503 10.4311 10.4311 11.5628 11.5628 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.4286 0.2727 ( 6494 PWs) bands (ev): -42.0254 -42.0254 -42.0001 -42.0001 -17.3436 -17.3436 -17.2963 -17.2963 -4.8879 -4.8879 -4.7734 -4.7734 -1.2274 -1.2274 -1.0478 -1.0478 -0.8670 -0.8670 -0.6159 -0.6159 6.9522 6.9522 8.2127 8.2127 10.4945 10.4945 11.6046 11.6046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.0000 ( 6471 PWs) bands (ev): -42.0602 -42.0602 -41.9681 -41.9681 -17.5063 -17.5063 -17.1702 -17.1702 -4.9340 -4.9340 -4.0134 -4.0134 -1.5748 -1.5748 -1.3949 -1.3949 -0.5668 -0.5668 -0.2033 -0.2033 4.7985 4.7985 7.2980 7.2980 12.1323 12.1323 12.9467 12.9467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.1364 ( 6480 PWs) bands (ev): -42.0602 -42.0602 -41.9681 -41.9681 -17.4820 -17.4820 -17.1900 -17.1900 -4.9442 -4.9442 -4.1553 -4.1553 -1.5212 -1.5212 -1.3382 -1.3382 -0.5428 -0.5428 -0.2656 -0.2656 5.0012 5.0012 7.6600 7.6600 11.7794 11.7794 12.6343 12.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.1364 ( 6480 PWs) bands (ev): -42.0602 -42.0602 -41.9681 -41.9681 -17.4820 -17.4820 -17.1900 -17.1900 -4.9442 -4.9442 -4.1553 -4.1553 -1.5212 -1.5212 -1.3382 -1.3382 -0.5428 -0.5428 -0.2656 -0.2656 5.0012 5.0012 7.6600 7.6600 11.7794 11.7794 12.6343 12.6343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.2727 ( 6480 PWs) bands (ev): -42.0601 -42.0601 -41.9680 -41.9680 -17.4175 -17.4175 -17.2458 -17.2458 -4.9268 -4.9268 -4.4580 -4.4580 -1.3939 -1.3939 -1.2209 -1.2209 -0.5171 -0.5171 -0.4101 -0.4101 5.4334 5.4334 8.5847 8.5847 11.3098 11.3098 12.1794 12.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.2727 ( 6480 PWs) bands (ev): -42.0601 -42.0601 -41.9680 -41.9680 -17.4175 -17.4175 -17.2458 -17.2458 -4.9268 -4.9268 -4.4580 -4.4580 -1.3939 -1.3939 -1.2209 -1.2209 -0.5171 -0.5171 -0.4101 -0.4101 5.4334 5.4334 8.5847 8.5847 11.3098 11.3098 12.1794 12.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.4091 ( 6502 PWs) bands (ev): -42.0601 -42.0601 -41.9680 -41.9680 -17.3479 -17.3479 -17.3111 -17.3111 -4.8566 -4.8566 -4.6628 -4.6628 -1.3135 -1.3135 -1.1586 -1.1586 -0.5196 -0.5196 -0.4949 -0.4949 5.6661 5.6661 9.2663 9.2663 11.1316 11.1316 12.1270 12.1270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.0000 ( 6497 PWs) bands (ev): -42.0450 -42.0450 -41.9812 -41.9812 -17.4496 -17.4496 -17.2162 -17.2162 -4.8328 -4.8328 -4.2171 -4.2171 -1.6081 -1.6081 -1.1872 -1.1872 -0.9808 -0.9808 -0.3342 -0.3342 5.5331 5.5331 7.7775 7.7775 11.0256 11.0256 12.8019 12.8020 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.1364 ( 6485 PWs) bands (ev): -42.0450 -42.0450 -41.9812 -41.9812 -17.4313 -17.4313 -17.2284 -17.2284 -4.8719 -4.8719 -4.3483 -4.3483 -1.5352 -1.5352 -1.1505 -1.1505 -0.9101 -0.9101 -0.3893 -0.3893 5.7199 5.7199 8.1134 8.1134 10.7679 10.7679 12.1414 12.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.1364 ( 6485 PWs) bands (ev): -42.0450 -42.0450 -41.9812 -41.9812 -17.4313 -17.4313 -17.2284 -17.2284 -4.8719 -4.8719 -4.3483 -4.3483 -1.5352 -1.5352 -1.1505 -1.1505 -0.9101 -0.9101 -0.3893 -0.3893 5.7199 5.7199 8.1134 8.1134 10.7679 10.7679 12.1414 12.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.1364 ( 6485 PWs) bands (ev): -42.0450 -42.0450 -41.9812 -41.9812 -17.4313 -17.4313 -17.2284 -17.2284 -4.8719 -4.8719 -4.3483 -4.3483 -1.5352 -1.5352 -1.1505 -1.1505 -0.9101 -0.9101 -0.3893 -0.3893 5.7199 5.7199 8.1134 8.1134 10.7679 10.7679 12.1414 12.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.2727 ( 6496 PWs) bands (ev): -42.0449 -42.0449 -41.9812 -41.9812 -17.3833 -17.3833 -17.2641 -17.2641 -4.9188 -4.9188 -4.6184 -4.6184 -1.3683 -1.3683 -1.0746 -1.0746 -0.8002 -0.8002 -0.5172 -0.5172 6.1163 6.1163 8.9692 8.9692 10.3638 10.3638 11.7865 11.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.2727 ( 6496 PWs) bands (ev): -42.0449 -42.0449 -41.9812 -41.9812 -17.3833 -17.3833 -17.2641 -17.2641 -4.9188 -4.9188 -4.6184 -4.6184 -1.3683 -1.3683 -1.0746 -1.0746 -0.8002 -0.8002 -0.5172 -0.5172 6.1163 6.1163 8.9692 8.9692 10.3638 10.3638 11.7865 11.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.2727 ( 6496 PWs) bands (ev): -42.0449 -42.0449 -41.9812 -41.9812 -17.3833 -17.3833 -17.2641 -17.2641 -4.9188 -4.9188 -4.6184 -4.6184 -1.3683 -1.3683 -1.0746 -1.0746 -0.8002 -0.8002 -0.5172 -0.5172 6.1163 6.1163 8.9692 8.9692 10.3638 10.3638 11.7865 11.7865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.4091 ( 6500 PWs) bands (ev): -42.0449 -42.0449 -41.9812 -41.9812 -17.3329 -17.3329 -17.3084 -17.3084 -4.8878 -4.8878 -4.7978 -4.7978 -1.2602 -1.2602 -1.0364 -1.0364 -0.7789 -0.7789 -0.5831 -0.5831 6.3266 6.3266 9.5863 9.5863 10.2065 10.2065 11.9373 11.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429-0.0000 ( 6496 PWs) bands (ev): -42.0237 -42.0237 -42.0009 -42.0009 -17.3705 -17.3705 -17.2869 -17.2869 -4.6682 -4.6682 -4.4540 -4.4540 -1.5667 -1.5667 -1.3578 -1.3578 -0.8862 -0.8862 -0.5759 -0.5759 6.5397 6.5397 7.5451 7.5451 10.7852 10.7852 11.7607 11.7607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.1364 ( 6497 PWs) bands (ev): -42.0237 -42.0237 -42.0009 -42.0009 -17.3612 -17.3612 -17.2886 -17.2886 -4.7446 -4.7446 -4.5634 -4.5634 -1.4768 -1.4768 -1.2729 -1.2729 -0.8725 -0.8725 -0.6011 -0.6011 6.7288 6.7288 7.7912 7.7912 10.5727 10.5727 11.3926 11.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429 0.1364 ( 6497 PWs) bands (ev): -42.0237 -42.0237 -42.0009 -42.0009 -17.3612 -17.3612 -17.2886 -17.2886 -4.7446 -4.7446 -4.5634 -4.5634 -1.4768 -1.4768 -1.2729 -1.2729 -0.8725 -0.8725 -0.6011 -0.6011 6.7288 6.7288 7.7912 7.7912 10.5727 10.5727 11.3926 11.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.1429 0.1364 ( 6497 PWs) bands (ev): -42.0237 -42.0237 -42.0009 -42.0009 -17.3612 -17.3612 -17.2886 -17.2886 -4.7446 -4.7446 -4.5634 -4.5634 -1.4768 -1.4768 -1.2729 -1.2729 -0.8725 -0.8725 -0.6011 -0.6011 6.7288 6.7288 7.7912 7.7912 10.5727 10.5727 11.3926 11.3926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.2727 ( 6494 PWs) bands (ev): -42.0236 -42.0236 -42.0009 -42.0009 -17.3387 -17.3387 -17.2960 -17.2960 -4.8765 -4.8765 -4.7747 -4.7747 -1.2845 -1.2845 -1.1104 -1.1104 -0.8629 -0.8629 -0.6709 -0.6709 7.1248 7.1248 8.3105 8.3105 10.4006 10.4006 11.1487 11.1487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429 0.2727 ( 6494 PWs) bands (ev): -42.0236 -42.0236 -42.0009 -42.0009 -17.3387 -17.3387 -17.2960 -17.2960 -4.8765 -4.8765 -4.7747 -4.7747 -1.2845 -1.2845 -1.1104 -1.1104 -0.8629 -0.8629 -0.6709 -0.6709 7.1248 7.1248 8.3105 8.3105 10.4006 10.4006 11.1487 11.1487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.1429 0.2727 ( 6494 PWs) bands (ev): -42.0236 -42.0236 -42.0009 -42.0009 -17.3387 -17.3387 -17.2960 -17.2960 -4.8765 -4.8765 -4.7747 -4.7747 -1.2845 -1.2845 -1.1104 -1.1104 -0.8629 -0.8629 -0.6709 -0.6709 7.1248 7.1248 8.3105 8.3105 10.4006 10.4006 11.1487 11.1487 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.1429-0.4091 ( 6490 PWs) bands (ev): -42.0236 -42.0236 -42.0008 -42.0008 -17.3178 -17.3178 -17.3093 -17.3093 -4.9156 -4.9156 -4.8955 -4.8955 -1.1656 -1.1656 -1.0208 -1.0208 -0.8889 -0.8889 -0.7194 -0.7194 7.3273 7.3273 8.5528 8.5528 10.5300 10.5300 11.2541 11.2541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.0000 ( 6501 PWs) bands (ev): -42.0341 -42.0341 -41.9900 -41.9900 -17.4086 -17.4086 -17.2464 -17.2464 -4.7691 -4.7691 -4.3529 -4.3529 -1.6582 -1.6582 -1.2692 -1.2692 -1.0186 -1.0186 -0.3737 -0.3737 5.9136 5.9136 7.7654 7.7654 11.1488 11.1488 12.0785 12.0785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.1364 ( 6492 PWs) bands (ev): -42.0341 -42.0341 -41.9900 -41.9900 -17.3944 -17.3944 -17.2535 -17.2535 -4.8184 -4.8184 -4.4658 -4.4658 -1.5928 -1.5928 -1.2029 -1.2029 -0.9770 -0.9770 -0.4557 -0.4557 6.1648 6.1648 8.0981 8.0981 10.8817 10.8817 11.2657 11.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1364 ( 6492 PWs) bands (ev): -42.0341 -42.0341 -41.9900 -41.9900 -17.3944 -17.3944 -17.2535 -17.2535 -4.8184 -4.8184 -4.4658 -4.4658 -1.5928 -1.5928 -1.2029 -1.2029 -0.9770 -0.9770 -0.4557 -0.4557 6.1648 6.1648 8.0981 8.0981 10.8817 10.8817 11.2657 11.2657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.2727 ( 6483 PWs) bands (ev): -42.0341 -42.0341 -41.9899 -41.9899 -17.3583 -17.3583 -17.2756 -17.2756 -4.8932 -4.8932 -4.6950 -4.6950 -1.4226 -1.4226 -1.0761 -1.0761 -0.9083 -0.9083 -0.6592 -0.6592 6.7092 6.7092 8.9490 8.9490 10.4971 10.4971 10.8447 10.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.2727 ( 6483 PWs) bands (ev): -42.0341 -42.0341 -41.9899 -41.9899 -17.3583 -17.3583 -17.2756 -17.2756 -4.8932 -4.8932 -4.6950 -4.6950 -1.4226 -1.4226 -1.0761 -1.0761 -0.9083 -0.9083 -0.6592 -0.6592 6.7092 6.7092 8.9490 8.9490 10.4971 10.4971 10.8447 10.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.4091 ( 6506 PWs) bands (ev): -42.0341 -42.0341 -41.9899 -41.9899 -17.3215 -17.3215 -17.3053 -17.3053 -4.8857 -4.8857 -4.8458 -4.8458 -1.2888 -1.2888 -1.0111 -1.0111 -0.8848 -0.8848 -0.8089 -0.8089 7.0035 7.0035 9.5550 9.5550 10.3466 10.3466 11.0918 11.0918 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2857-0.0000 ( 6503 PWs) bands (ev): -42.0191 -42.0191 -42.0033 -42.0033 -17.3522 -17.3522 -17.2941 -17.2941 -4.6607 -4.6607 -4.5148 -4.5148 -1.6621 -1.6621 -1.5324 -1.5324 -0.7632 -0.7632 -0.5205 -0.5205 6.5279 6.5279 7.2692 7.2692 10.9412 10.9412 11.4069 11.4069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.1364 ( 6496 PWs) bands (ev): -42.0191 -42.0191 -42.0033 -42.0033 -17.3445 -17.3445 -17.2940 -17.2940 -4.7274 -4.7274 -4.6043 -4.6043 -1.5885 -1.5885 -1.4535 -1.4535 -0.7824 -0.7824 -0.5881 -0.5881 6.8324 6.8324 7.6028 7.6028 10.6533 10.6533 10.9294 10.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2857 0.1364 ( 6496 PWs) bands (ev): -42.0191 -42.0191 -42.0033 -42.0033 -17.3445 -17.3445 -17.2940 -17.2940 -4.7274 -4.7274 -4.6043 -4.6043 -1.5885 -1.5885 -1.4535 -1.4535 -0.7824 -0.7824 -0.5881 -0.5881 6.8324 6.8324 7.6028 7.6028 10.6533 10.6533 10.9294 10.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.2857 0.1364 ( 6496 PWs) bands (ev): -42.0191 -42.0191 -42.0033 -42.0033 -17.3445 -17.3445 -17.2940 -17.2940 -4.7274 -4.7274 -4.6043 -4.6043 -1.5885 -1.5885 -1.4535 -1.4535 -0.7824 -0.7824 -0.5881 -0.5881 6.8324 6.8324 7.6028 7.6028 10.6533 10.6533 10.9294 10.9294 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.2727 ( 6492 PWs) bands (ev): -42.0190 -42.0190 -42.0033 -42.0033 -17.3263 -17.3263 -17.2967 -17.2967 -4.8475 -4.8475 -4.7792 -4.7792 -1.4000 -1.4000 -1.2671 -1.2671 -0.8649 -0.8649 -0.7681 -0.7681 7.5454 7.5454 8.4445 8.4445 10.2446 10.2446 10.4746 10.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2857 0.2727 ( 6492 PWs) bands (ev): -42.0190 -42.0190 -42.0033 -42.0033 -17.3263 -17.3263 -17.2967 -17.2967 -4.8475 -4.8475 -4.7792 -4.7792 -1.4000 -1.4000 -1.2671 -1.2671 -0.8649 -0.8649 -0.7681 -0.7681 7.5454 7.5454 8.4445 8.4445 10.2446 10.2446 10.4746 10.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.2857 0.2727 ( 6492 PWs) bands (ev): -42.0190 -42.0190 -42.0033 -42.0033 -17.3263 -17.3263 -17.2967 -17.2967 -4.8475 -4.8475 -4.7792 -4.7792 -1.4000 -1.4000 -1.2671 -1.2671 -0.8649 -0.8649 -0.7681 -0.7681 7.5454 7.5454 8.4445 8.4445 10.2446 10.2446 10.4746 10.4746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.2857-0.4091 ( 6488 PWs) bands (ev): -42.0190 -42.0190 -42.0032 -42.0032 -17.3104 -17.3104 -17.3048 -17.3048 -4.8870 -4.8870 -4.8795 -4.8795 -1.2386 -1.2386 -1.1036 -1.1036 -0.9901 -0.9901 -0.9197 -0.9197 7.9795 7.9795 9.0322 9.0322 10.1136 10.1136 10.4213 10.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4286-0.0000 ( 6498 PWs) bands (ev): -42.0131 -42.0131 -42.0075 -42.0075 -17.3291 -17.3291 -17.3083 -17.3083 -4.6336 -4.6336 -4.5823 -4.5823 -1.7312 -1.7312 -1.6880 -1.6880 -0.6045 -0.6045 -0.5105 -0.5105 6.6297 6.6297 6.9095 6.9095 10.6934 10.6934 10.8425 10.8425 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4286 0.1364 ( 6506 PWs) bands (ev): -42.0131 -42.0131 -42.0075 -42.0075 -17.3238 -17.3238 -17.3057 -17.3057 -4.6961 -4.6961 -4.6528 -4.6528 -1.6620 -1.6620 -1.6155 -1.6155 -0.6725 -0.6725 -0.6004 -0.6004 7.0169 7.0169 7.3050 7.3050 10.4907 10.4907 10.5681 10.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.4286 0.1364 ( 6506 PWs) bands (ev): -42.0131 -42.0131 -42.0075 -42.0075 -17.3238 -17.3238 -17.3057 -17.3057 -4.6961 -4.6961 -4.6528 -4.6528 -1.6620 -1.6620 -1.6155 -1.6155 -0.6725 -0.6725 -0.6004 -0.6004 7.0169 7.0169 7.3050 7.3050 10.4907 10.4907 10.5681 10.5681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4286 0.2727 ( 6495 PWs) bands (ev): -42.0131 -42.0131 -42.0074 -42.0074 -17.3121 -17.3121 -17.3015 -17.3015 -4.8142 -4.8142 -4.7903 -4.7903 -1.4706 -1.4706 -1.4221 -1.4221 -0.8620 -0.8620 -0.8328 -0.8328 8.0044 8.0044 8.3427 8.3427 10.1607 10.1607 10.1795 10.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4286 0.4286 0.2727 ( 6495 PWs) bands (ev): -42.0131 -42.0131 -42.0074 -42.0074 -17.3121 -17.3121 -17.3015 -17.3015 -4.8142 -4.8142 -4.7903 -4.7903 -1.4706 -1.4706 -1.4221 -1.4221 -0.8620 -0.8620 -0.8328 -0.8328 8.0044 8.0044 8.3427 8.3427 10.1607 10.1607 10.1795 10.1795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.4286-0.4091 ( 6496 PWs) bands (ev): -42.0130 -42.0130 -42.0074 -42.0074 -17.3037 -17.3037 -17.3018 -17.3018 -4.8642 -4.8642 -4.8634 -4.8634 -1.2735 -1.2735 -1.2189 -1.2189 -1.0656 -1.0656 -1.0502 -1.0502 8.7742 8.7742 9.1806 9.1806 9.9807 9.9807 10.0536 10.0536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.3788 ev ! total energy = -97.26137304 Ry Harris-Foulkes estimate = -97.26137305 Ry estimated scf accuracy < 8.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -59.92307245 Ry hartree contribution = 35.33295823 Ry xc contribution = -24.00004915 Ry ewald contribution = -48.67120967 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file LiHO.save init_run : 2.05s CPU 2.12s WALL ( 1 calls) electrons : 80.79s CPU 82.54s WALL ( 1 calls) Called by init_run: wfcinit : 1.96s CPU 2.00s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 71.18s CPU 72.75s WALL ( 15 calls) sum_band : 9.41s CPU 9.56s WALL ( 15 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.04s CPU 0.04s WALL ( 16 calls) newd : 0.10s CPU 0.10s WALL ( 16 calls) mix_rho : 0.04s CPU 0.04s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.22s WALL ( 2728 calls) cegterg : 69.13s CPU 70.26s WALL ( 1320 calls) Called by sum_band: sum_band:bec : 0.33s CPU 0.36s WALL ( 1320 calls) addusdens : 0.09s CPU 0.08s WALL ( 15 calls) Called by *egterg: h_psi : 49.26s CPU 50.22s WALL ( 5536 calls) s_psi : 0.88s CPU 0.91s WALL ( 5536 calls) g_psi : 0.13s CPU 0.16s WALL ( 4128 calls) cdiaghg : 14.52s CPU 14.52s WALL ( 5448 calls) cegterg:over : 1.74s CPU 1.85s WALL ( 4128 calls) cegterg:upda : 1.85s CPU 1.84s WALL ( 4128 calls) cegterg:last : 0.63s CPU 0.62s WALL ( 1321 calls) cdiaghg:chol : 0.89s CPU 0.88s WALL ( 5448 calls) cdiaghg:inve : 0.23s CPU 0.23s WALL ( 5448 calls) cdiaghg:para : 0.97s CPU 0.99s WALL ( 10896 calls) Called by h_psi: h_psi:vloc : 46.61s CPU 47.50s WALL ( 5536 calls) h_psi:vnl : 2.49s CPU 2.58s WALL ( 5536 calls) add_vuspsi : 1.01s CPU 1.04s WALL ( 5536 calls) General routines calbec : 1.89s CPU 1.92s WALL ( 6856 calls) fft : 0.07s CPU 0.07s WALL ( 300 calls) fftw : 51.92s CPU 52.97s WALL ( 501112 calls) Parallel routines fft_scatter : 17.90s CPU 18.29s WALL ( 501412 calls) PWSCF : 1m26.33s CPU 1m31.98s WALL This run was terminated on: 19:54:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=