Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:39 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 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 26 21 7 529 360 71 Max 27 22 8 534 376 73 Sum 969 765 261 19141 13331 2587 bravais-lattice index = 14 lattice parameter (alat) = 8.1828 a.u. unit-cell volume = 421.7708 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 8.182754 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 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 [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1515229 0.0874818), wk = 0.0116618 k( 6) = ( 0.0000000 0.1515229 0.2624453), wk = 0.0116618 k( 7) = ( 0.0000000 0.1515229 0.4374089), wk = 0.0116618 k( 8) = ( 0.0000000 0.1515229 0.6123724), wk = 0.0058309 k( 9) = ( 0.0000000 0.3030458 0.1749636), wk = 0.0116618 k( 10) = ( 0.0000000 0.3030458 0.3499271), wk = 0.0116618 k( 11) = ( 0.0000000 0.3030458 0.5248907), wk = 0.0116618 k( 12) = ( 0.0000000 0.3030458 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.4545686 0.2624453), wk = 0.0116618 k( 14) = ( 0.0000000 0.4545686 0.4374089), wk = 0.0116618 k( 15) = ( 0.0000000 0.4545686 0.6123724), wk = 0.0058309 k( 16) = ( 0.0000000 0.4545686 -0.0874818), wk = 0.0116618 k( 17) = ( 0.1428571 0.0505076 0.0874818), wk = 0.0116618 k( 18) = ( 0.1428571 0.0505076 0.2624453), wk = 0.0116618 k( 19) = ( 0.1428571 0.0505076 0.4374089), wk = 0.0116618 k( 20) = ( 0.1428571 0.0505076 0.6123724), wk = 0.0058309 k( 21) = ( 0.1428571 0.2020305 0.1749636), wk = 0.0116618 k( 22) = ( 0.1428571 0.2020305 0.3499271), wk = 0.0116618 k( 23) = ( 0.1428571 0.2020305 0.5248907), wk = 0.0116618 k( 24) = ( 0.1428571 0.2020305 -0.0000000), wk = 0.0058309 k( 25) = ( 0.1428571 0.3535534 0.2624453), wk = 0.0116618 k( 26) = ( 0.1428571 0.3535534 0.4374089), wk = 0.0116618 k( 27) = ( 0.1428571 0.3535534 0.6123724), wk = 0.0058309 k( 28) = ( 0.1428571 0.3535534 -0.0874818), wk = 0.0116618 k( 29) = ( 0.1428571 0.5050763 0.3499271), wk = 0.0116618 k( 30) = ( 0.1428571 0.5050763 0.5248907), wk = 0.0116618 k( 31) = ( 0.1428571 0.5050763 -0.1749636), wk = 0.0116618 k( 32) = ( 0.1428571 0.5050763 -0.0000000), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4040610 -0.1749636), wk = 0.0116618 k( 34) = ( 0.1428571 -0.4040610 0.0000000), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4040610 0.3499271), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4040610 -0.6998542), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2525381 -0.0874818), wk = 0.0116618 k( 38) = ( 0.1428571 -0.2525381 0.2624453), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2525381 0.4374089), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2525381 -0.6123724), wk = 0.0058309 k( 41) = ( 0.1428571 -0.1010153 -0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1010153 0.1749636), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1010153 0.3499271), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1010153 0.5248907), wk = 0.0116618 k( 45) = ( 0.2857143 0.1010153 0.1749636), wk = 0.0116618 k( 46) = ( 0.2857143 0.1010153 0.3499271), wk = 0.0116618 k( 47) = ( 0.2857143 0.1010153 0.5248907), wk = 0.0116618 k( 48) = ( 0.2857143 0.1010153 -0.0000000), wk = 0.0058309 k( 49) = ( 0.2857143 0.2525381 0.2624453), wk = 0.0116618 k( 50) = ( 0.2857143 0.2525381 0.4374089), wk = 0.0116618 k( 51) = ( 0.2857143 0.2525381 0.6123724), wk = 0.0058309 k( 52) = ( 0.2857143 0.2525381 -0.0874818), wk = 0.0116618 k( 53) = ( 0.2857143 0.4040610 0.3499271), wk = 0.0116618 k( 54) = ( 0.2857143 0.4040610 0.5248907), wk = 0.0116618 k( 55) = ( 0.2857143 0.4040610 -0.1749636), wk = 0.0116618 k( 56) = ( 0.2857143 0.4040610 -0.0000000), wk = 0.0058309 k( 57) = ( 0.2857143 0.5555839 0.4374089), wk = 0.0116618 k( 58) = ( 0.2857143 0.5555839 0.6123724), wk = 0.0058309 k( 59) = ( 0.2857143 0.5555839 0.9622995), wk = 0.0116618 k( 60) = ( 0.2857143 0.5555839 -0.0874818), wk = 0.0116618 k( 61) = ( 0.2857143 -0.3535534 -0.0874818), wk = 0.0116618 k( 62) = ( 0.2857143 -0.3535534 0.2624453), wk = 0.0116618 k( 63) = ( 0.2857143 -0.3535534 0.4374089), wk = 0.0116618 k( 64) = ( 0.2857143 -0.3535534 -0.6123724), wk = 0.0058309 k( 65) = ( 0.2857143 -0.2020305 -0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2020305 0.1749636), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2020305 0.3499271), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2020305 0.5248907), wk = 0.0116618 k( 69) = ( 0.2857143 -0.0505076 0.0874818), wk = 0.0116618 k( 70) = ( 0.2857143 -0.0505076 0.2624453), wk = 0.0116618 k( 71) = ( 0.2857143 -0.0505076 0.4374089), wk = 0.0116618 k( 72) = ( 0.2857143 -0.0505076 0.6123724), wk = 0.0058309 k( 73) = ( 0.4285714 0.1515229 0.2624453), wk = 0.0116618 k( 74) = ( 0.4285714 0.1515229 0.4374089), wk = 0.0116618 k( 75) = ( 0.4285714 0.1515229 0.6123724), wk = 0.0058309 k( 76) = ( 0.4285714 0.1515229 -0.0874818), wk = 0.0116618 k( 77) = ( 0.4285714 0.3030458 0.3499271), wk = 0.0116618 k( 78) = ( 0.4285714 0.3030458 0.5248907), wk = 0.0116618 k( 79) = ( 0.4285714 0.3030458 -0.1749636), wk = 0.0116618 k( 80) = ( 0.4285714 0.3030458 -0.0000000), wk = 0.0058309 k( 81) = ( 0.4285714 0.4545686 0.4374089), wk = 0.0116618 k( 82) = ( 0.4285714 0.4545686 0.6123724), wk = 0.0058309 k( 83) = ( 0.4285714 0.4545686 0.9622995), wk = 0.0116618 k( 84) = ( 0.4285714 0.4545686 -0.0874818), wk = 0.0116618 k( 85) = ( 0.4285714 0.6060915 0.5248907), wk = 0.0116618 k( 86) = ( 0.4285714 0.6060915 0.8748178), wk = 0.0116618 k( 87) = ( 0.4285714 0.6060915 1.0497813), wk = 0.0116618 k( 88) = ( 0.4285714 0.6060915 -0.0000000), wk = 0.0058309 k( 89) = ( 0.4285714 -0.3030458 -0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.3030458 0.1749636), wk = 0.0116618 k( 91) = ( 0.4285714 -0.3030458 0.3499271), wk = 0.0116618 k( 92) = ( 0.4285714 -0.3030458 0.5248907), wk = 0.0116618 k( 93) = ( 0.4285714 -0.1515229 0.0874818), wk = 0.0116618 k( 94) = ( 0.4285714 -0.1515229 0.2624453), wk = 0.0116618 k( 95) = ( 0.4285714 -0.1515229 0.4374089), wk = 0.0116618 k( 96) = ( 0.4285714 -0.1515229 0.6123724), wk = 0.0058309 k( 97) = ( 0.4285714 -0.0000000 0.1749636), wk = 0.0116618 k( 98) = ( 0.4285714 -0.0000000 0.3499271), wk = 0.0116618 k( 99) = ( 0.4285714 -0.0000000 0.5248907), wk = 0.0116618 k( 100) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0116618 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0116618 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0116618 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0116618 k( 10) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0116618 k( 11) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0116618 k( 12) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0116618 k( 14) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0116618 k( 15) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 16) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0116618 k( 17) = ( 0.1428571 -0.0000000 0.0000000), wk = 0.0116618 k( 18) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0116618 k( 19) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0116618 k( 20) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0116618 k( 22) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0116618 k( 23) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0116618 k( 24) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 25) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0116618 k( 26) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0116618 k( 27) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 28) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0116618 k( 29) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0116618 k( 30) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0116618 k( 31) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0116618 k( 32) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 33) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0116618 k( 34) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0116618 k( 36) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0116618 k( 37) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0116618 k( 38) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0116618 k( 39) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0116618 k( 40) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 41) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 42) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0116618 k( 43) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0116618 k( 44) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0116618 k( 45) = ( 0.2857143 -0.0000000 0.0000000), wk = 0.0116618 k( 46) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0116618 k( 47) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0116618 k( 48) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 49) = ( 0.2857143 0.1428571 0.0000000), wk = 0.0116618 k( 50) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0116618 k( 51) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 52) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0116618 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0116618 k( 54) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0116618 k( 55) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0116618 k( 56) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0116618 k( 58) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 59) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0116618 k( 60) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0116618 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0116618 k( 62) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0116618 k( 63) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0116618 k( 64) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 65) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 66) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0116618 k( 67) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0116618 k( 68) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0116618 k( 69) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0116618 k( 70) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0116618 k( 71) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0116618 k( 72) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 73) = ( 0.4285714 -0.0000000 0.0000000), wk = 0.0116618 k( 74) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0116618 k( 75) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 76) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0116618 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0116618 k( 78) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0116618 k( 79) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0116618 k( 80) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 81) = ( 0.4285714 0.2857143 0.0000000), wk = 0.0116618 k( 82) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 83) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0116618 k( 84) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0116618 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0116618 k( 86) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0116618 k( 87) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0116618 k( 88) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0058309 k( 90) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0116618 k( 91) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0116618 k( 92) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0116618 k( 93) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0116618 k( 94) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0116618 k( 95) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0116618 k( 96) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0116618 k( 98) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0116618 k( 99) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0116618 k( 100) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 19141 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 106, 18) NL pseudopotentials 0.03 Mb ( 53, 35) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 532) G-vector shells 0.00 Mb ( 135) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 106, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 35, 2, 18) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 9.98296, renormalised to 10.00000 Starting wfc are 10 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 1.8 secs per-process dynamical memory: 15.1 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.11E-06, avg # of iterations = 7.8 total cpu time spent up to now is 9.4 secs total energy = -62.79229990 Ry Harris-Foulkes estimate = -62.79205095 Ry estimated scf accuracy < 0.00069842 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-06, avg # of iterations = 1.1 total cpu time spent up to now is 10.9 secs total energy = -62.79239282 Ry Harris-Foulkes estimate = -62.79234030 Ry estimated scf accuracy < 0.00006771 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-07, avg # of iterations = 2.0 total cpu time spent up to now is 12.6 secs total energy = -62.79240082 Ry Harris-Foulkes estimate = -62.79239953 Ry estimated scf accuracy < 0.00000164 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-08, avg # of iterations = 3.0 total cpu time spent up to now is 14.6 secs total energy = -62.79240125 Ry Harris-Foulkes estimate = -62.79240128 Ry estimated scf accuracy < 0.00000007 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 16.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1601 PWs) bands (ev): -22.9090 -22.9090 -9.3400 -9.3400 -7.2417 -7.2417 -7.2417 -7.2417 3.1669 3.1669 7.7283 7.7283 7.7283 7.7283 7.8143 7.8143 9.1842 9.1842 occupation numbers 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 0.1750 ( 1657 PWs) bands (ev): -22.9006 -22.9006 -9.3723 -9.3723 -7.3198 -7.3198 -7.2570 -7.2570 3.5391 3.5391 7.4646 7.4646 7.5345 7.5345 8.1464 8.1464 8.8541 8.8541 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1657 PWs) bands (ev): -22.8815 -22.8815 -9.4471 -9.4471 -7.4826 -7.4826 -7.2896 -7.2896 4.4098 4.4098 6.9507 6.9507 6.9672 6.9672 9.0037 9.0038 9.2231 9.2234 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1659 PWs) bands (ev): -22.8662 -22.8662 -9.5092 -9.5092 -7.6021 -7.6021 -7.3144 -7.3144 4.9769 4.9769 6.6491 6.6491 7.0389 7.0389 9.1780 9.1780 9.6371 9.6371 occupation numbers 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 0.1515 0.0875 ( 1657 PWs) bands (ev): -22.9006 -22.9006 -9.3723 -9.3723 -7.3198 -7.3198 -7.2570 -7.2570 3.5391 3.5391 7.4646 7.4646 7.5345 7.5345 8.1464 8.1464 8.8541 8.8541 occupation numbers 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 0.1515 0.2624 ( 1667 PWs) bands (ev): -22.8869 -22.8869 -9.4255 -9.4255 -7.4319 -7.4319 -7.2894 -7.2894 4.1872 4.1872 7.0262 7.0262 7.1297 7.1297 8.6533 8.6533 8.9320 8.9320 occupation numbers 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 0.1515 0.4374 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6541 occupation numbers 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 0.1515 0.6124 ( 1661 PWs) bands (ev): -22.8619 -22.8619 -9.5222 -9.5222 -7.6138 -7.6138 -7.3515 -7.3515 5.3044 5.3044 6.5927 6.5927 6.9260 6.9260 8.9875 8.9875 9.7914 9.7914 occupation numbers 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 0.3030 0.1750 ( 1657 PWs) bands (ev): -22.8815 -22.8815 -9.4471 -9.4471 -7.4826 -7.4826 -7.2896 -7.2896 4.4098 4.4098 6.9507 6.9507 6.9672 6.9672 9.0037 9.0038 9.2221 9.2233 occupation numbers 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 0.3030 0.3499 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6542 occupation numbers 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 0.3030 0.5249 ( 1675 PWs) bands (ev): -22.8600 -22.8600 -9.5251 -9.5251 -7.6035 -7.6035 -7.3900 -7.3900 5.7912 5.7912 6.3509 6.3509 6.6864 6.6864 9.1787 9.1787 9.5483 9.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030-0.0000 ( 1667 PWs) bands (ev): -22.8869 -22.8869 -9.4255 -9.4255 -7.4319 -7.4319 -7.2894 -7.2894 4.1872 4.1872 7.0262 7.0262 7.1297 7.1297 8.6533 8.6533 8.9320 8.9320 occupation numbers 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 0.4546 0.2624 ( 1659 PWs) bands (ev): -22.8662 -22.8662 -9.5092 -9.5092 -7.6021 -7.6021 -7.3144 -7.3144 4.9769 4.9769 6.6491 6.6491 7.0389 7.0389 9.1780 9.1780 9.6371 9.6372 occupation numbers 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 0.4546 0.4374 ( 1661 PWs) bands (ev): -22.8619 -22.8619 -9.5222 -9.5222 -7.6138 -7.6138 -7.3515 -7.3515 5.3044 5.3044 6.5927 6.5927 6.9260 6.9260 8.9875 8.9875 9.7914 9.7914 occupation numbers 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 0.4546 0.6124 ( 1675 PWs) bands (ev): -22.8600 -22.8600 -9.5251 -9.5251 -7.6035 -7.6035 -7.3900 -7.3900 5.7912 5.7912 6.3509 6.3510 6.6864 6.6864 9.1787 9.1787 9.5483 9.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546-0.0875 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6541 occupation numbers 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 0.0505 0.0875 ( 1657 PWs) bands (ev): -22.9006 -22.9006 -9.3723 -9.3723 -7.3198 -7.3198 -7.2570 -7.2570 3.5391 3.5391 7.4646 7.4646 7.5345 7.5345 8.1464 8.1464 8.8541 8.8541 occupation numbers 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 0.0505 0.2624 ( 1667 PWs) bands (ev): -22.8869 -22.8869 -9.4255 -9.4255 -7.4319 -7.4319 -7.2894 -7.2894 4.1872 4.1872 7.0262 7.0262 7.1297 7.1297 8.6533 8.6533 8.9320 8.9320 occupation numbers 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 0.0505 0.4374 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6544 occupation numbers 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 0.0505 0.6124 ( 1661 PWs) bands (ev): -22.8619 -22.8619 -9.5222 -9.5222 -7.6138 -7.6138 -7.3515 -7.3515 5.3044 5.3044 6.5927 6.5927 6.9260 6.9260 8.9875 8.9875 9.7914 9.7914 occupation numbers 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 0.2020 0.1750 ( 1667 PWs) bands (ev): -22.8869 -22.8869 -9.4255 -9.4255 -7.4319 -7.4319 -7.2894 -7.2894 4.1872 4.1872 7.0262 7.0262 7.1297 7.1297 8.6533 8.6533 8.9320 8.9320 occupation numbers 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 0.2020 0.3499 ( 1646 PWs) bands (ev): -22.8739 -22.8739 -9.4771 -9.4771 -7.5270 -7.5270 -7.3308 -7.3308 5.0004 5.0004 6.5903 6.5903 6.6350 6.6350 9.3397 9.3397 9.4240 9.4240 occupation numbers 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 0.2020 0.5249 ( 1664 PWs) bands (ev): -22.8636 -22.8636 -9.5153 -9.5153 -7.5812 -7.5812 -7.3896 -7.3896 5.7092 5.7092 6.4314 6.4314 6.6390 6.6390 9.5075 9.5075 9.7515 9.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020-0.0000 ( 1661 PWs) bands (ev): -22.8926 -22.8926 -9.4011 -9.4011 -7.3544 -7.3544 -7.3080 -7.3080 3.8904 3.8904 7.5797 7.5797 7.6433 7.6433 7.8851 7.8851 8.1453 8.1453 occupation numbers 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 0.3536 0.2624 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6544 occupation numbers 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 0.3536 0.4374 ( 1664 PWs) bands (ev): -22.8636 -22.8636 -9.5153 -9.5153 -7.5812 -7.5812 -7.3896 -7.3896 5.7092 5.7092 6.4314 6.4314 6.6390 6.6390 9.5075 9.5075 9.7515 9.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536 0.6124 ( 1667 PWs) bands (ev): -22.8609 -22.8609 -9.5228 -9.5228 -7.5628 -7.5628 -7.4486 -7.4486 6.1635 6.1635 6.4394 6.4394 6.5620 6.5620 9.7383 9.7383 9.7900 9.7900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3536-0.0875 ( 1677 PWs) bands (ev): -22.8744 -22.8744 -9.4680 -9.4680 -7.4930 -7.4930 -7.3496 -7.3496 4.7204 4.7204 6.8326 6.8326 7.2986 7.2986 8.0937 8.0937 9.1044 9.1045 occupation numbers 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 0.5051 0.3499 ( 1661 PWs) bands (ev): -22.8619 -22.8619 -9.5222 -9.5222 -7.6138 -7.6138 -7.3515 -7.3515 5.3044 5.3044 6.5927 6.5927 6.9260 6.9260 8.9875 8.9875 9.7914 9.7914 occupation numbers 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 0.5051 0.5249 ( 1664 PWs) bands (ev): -22.8636 -22.8636 -9.5153 -9.5153 -7.5812 -7.5812 -7.3896 -7.3896 5.7092 5.7092 6.4314 6.4314 6.6390 6.6390 9.5075 9.5075 9.7515 9.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051-0.1750 ( 1681 PWs) bands (ev): -22.8598 -22.8598 -9.5234 -9.5234 -7.6040 -7.6040 -7.3722 -7.3722 5.3015 5.3015 6.6135 6.6135 7.0223 7.0223 8.2882 8.2882 9.8806 9.8806 occupation numbers 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 0.5051-0.0000 ( 1677 PWs) bands (ev): -22.8589 -22.8589 -9.5212 -9.5212 -7.5796 -7.5796 -7.4078 -7.4078 5.4775 5.4775 6.2970 6.2970 7.2225 7.2225 8.3590 8.3590 9.3430 9.3430 occupation numbers 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 = 0.1429-0.4041-0.1750 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6543 9.6546 occupation numbers 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 = 0.1429-0.4041 0.0000 ( 1646 PWs) bands (ev): -22.8739 -22.8739 -9.4771 -9.4771 -7.5270 -7.5270 -7.3308 -7.3308 5.0004 5.0004 6.5903 6.5903 6.6350 6.6350 9.3397 9.3397 9.4240 9.4240 occupation numbers 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 = 0.1429-0.4041 0.3499 ( 1681 PWs) bands (ev): -22.8598 -22.8598 -9.5234 -9.5234 -7.6040 -7.6040 -7.3722 -7.3722 5.3015 5.3015 6.6135 6.6135 7.0223 7.0223 8.2882 8.2882 9.8806 9.8806 occupation numbers 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 = 0.1429-0.4041-0.6999 ( 1671 PWs) bands (ev): -22.8519 -22.8519 -9.5449 -9.5449 -7.6214 -7.6214 -7.4283 -7.4283 5.8007 5.8007 6.2930 6.2930 6.8173 6.8173 8.5694 8.5694 9.7669 9.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8368 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525-0.0875 ( 1667 PWs) bands (ev): -22.8869 -22.8869 -9.4255 -9.4255 -7.4319 -7.4319 -7.2894 -7.2894 4.1872 4.1872 7.0262 7.0262 7.1297 7.1297 8.6533 8.6533 8.9320 8.9320 occupation numbers 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 = 0.1429-0.2525 0.2624 ( 1677 PWs) bands (ev): -22.8744 -22.8744 -9.4680 -9.4680 -7.4930 -7.4930 -7.3496 -7.3496 4.7204 4.7204 6.8326 6.8326 7.2986 7.2986 8.0937 8.0937 9.1044 9.1045 occupation numbers 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 = 0.1429-0.2525 0.4374 ( 1677 PWs) bands (ev): -22.8589 -22.8589 -9.5212 -9.5212 -7.5796 -7.5796 -7.4078 -7.4078 5.4775 5.4775 6.2970 6.2970 7.2225 7.2225 8.3590 8.3590 9.3430 9.3430 occupation numbers 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 = 0.1429-0.2525-0.6124 ( 1671 PWs) bands (ev): -22.8519 -22.8519 -9.5449 -9.5449 -7.6214 -7.6214 -7.4283 -7.4283 5.8007 5.8007 6.2930 6.2930 6.8173 6.8173 8.5694 8.5694 9.7669 9.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8368 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010-0.0000 ( 1657 PWs) bands (ev): -22.9006 -22.9006 -9.3723 -9.3723 -7.3198 -7.3198 -7.2570 -7.2570 3.5391 3.5391 7.4646 7.4646 7.5345 7.5345 8.1464 8.1464 8.8541 8.8541 occupation numbers 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 = 0.1429-0.1010 0.1750 ( 1661 PWs) bands (ev): -22.8926 -22.8926 -9.4011 -9.4011 -7.3544 -7.3544 -7.3080 -7.3080 3.8904 3.8904 7.5797 7.5797 7.6433 7.6433 7.8851 7.8851 8.1453 8.1453 occupation numbers 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 = 0.1429-0.1010 0.3499 ( 1677 PWs) bands (ev): -22.8744 -22.8744 -9.4680 -9.4680 -7.4930 -7.4930 -7.3496 -7.3496 4.7204 4.7204 6.8326 6.8326 7.2986 7.2986 8.0937 8.0937 9.1044 9.1044 occupation numbers 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 = 0.1429-0.1010 0.5249 ( 1681 PWs) bands (ev): -22.8598 -22.8598 -9.5234 -9.5234 -7.6040 -7.6040 -7.3722 -7.3722 5.3015 5.3015 6.6135 6.6135 7.0223 7.0223 8.2882 8.2882 9.8806 9.8806 occupation numbers 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 0.1010 0.1750 ( 1657 PWs) bands (ev): -22.8815 -22.8815 -9.4471 -9.4471 -7.4826 -7.4826 -7.2896 -7.2896 4.4098 4.4098 6.9507 6.9507 6.9672 6.9672 9.0037 9.0038 9.2232 9.2233 occupation numbers 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 0.1010 0.3499 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6542 occupation numbers 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 0.1010 0.5249 ( 1675 PWs) bands (ev): -22.8600 -22.8600 -9.5251 -9.5251 -7.6035 -7.6035 -7.3900 -7.3900 5.7912 5.7912 6.3509 6.3509 6.6864 6.6864 9.1787 9.1787 9.5483 9.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1010-0.0000 ( 1667 PWs) bands (ev): -22.8869 -22.8869 -9.4255 -9.4255 -7.4319 -7.4319 -7.2894 -7.2894 4.1872 4.1872 7.0262 7.0262 7.1297 7.1297 8.6533 8.6533 8.9320 8.9320 occupation numbers 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 0.2525 0.2624 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6541 occupation numbers 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 0.2525 0.4374 ( 1664 PWs) bands (ev): -22.8636 -22.8636 -9.5153 -9.5153 -7.5812 -7.5812 -7.3896 -7.3896 5.7092 5.7092 6.4314 6.4314 6.6390 6.6390 9.5075 9.5075 9.7515 9.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2525 0.6124 ( 1667 PWs) bands (ev): -22.8609 -22.8609 -9.5228 -9.5228 -7.5628 -7.5628 -7.4486 -7.4486 6.1635 6.1635 6.4394 6.4394 6.5620 6.5620 9.7383 9.7394 9.7900 9.7913 occupation numbers 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 = 0.2857 0.2525-0.0875 ( 1677 PWs) bands (ev): -22.8744 -22.8744 -9.4680 -9.4680 -7.4930 -7.4930 -7.3496 -7.3496 4.7204 4.7204 6.8326 6.8326 7.2986 7.2986 8.0937 8.0937 9.1044 9.1045 occupation numbers 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 0.4041 0.3499 ( 1675 PWs) bands (ev): -22.8600 -22.8600 -9.5251 -9.5251 -7.6035 -7.6035 -7.3900 -7.3900 5.7912 5.7912 6.3509 6.3510 6.6864 6.6864 9.1787 9.1787 9.5483 9.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4041 0.5249 ( 1667 PWs) bands (ev): -22.8609 -22.8609 -9.5228 -9.5228 -7.5628 -7.5628 -7.4486 -7.4486 6.1635 6.1635 6.4394 6.4394 6.5620 6.5620 9.7382 9.7383 9.7900 9.7900 occupation numbers 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 = 0.2857 0.4041-0.1750 ( 1677 PWs) bands (ev): -22.8589 -22.8589 -9.5212 -9.5212 -7.5796 -7.5796 -7.4078 -7.4078 5.4775 5.4775 6.2970 6.2970 7.2225 7.2225 8.3590 8.3590 9.3430 9.3430 occupation numbers 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 0.4041-0.0000 ( 1681 PWs) bands (ev): -22.8584 -22.8584 -9.5169 -9.5169 -7.5291 -7.5291 -7.4612 -7.4612 5.3515 5.3515 6.3216 6.3216 7.9030 7.9030 8.0250 8.0250 9.1797 9.1797 occupation numbers 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 0.5556 0.4374 ( 1675 PWs) bands (ev): -22.8600 -22.8600 -9.5251 -9.5251 -7.6035 -7.6035 -7.3900 -7.3900 5.7912 5.7912 6.3509 6.3510 6.6864 6.6864 9.1787 9.1788 9.5483 9.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556 0.6124 ( 1664 PWs) bands (ev): -22.8636 -22.8636 -9.5153 -9.5153 -7.5812 -7.5812 -7.3896 -7.3896 5.7092 5.7092 6.4314 6.4314 6.6390 6.6390 9.5075 9.5075 9.7516 9.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556 0.9623 ( 1671 PWs) bands (ev): -22.8519 -22.8519 -9.5449 -9.5449 -7.6214 -7.6214 -7.4283 -7.4283 5.8007 5.8007 6.2930 6.2930 6.8173 6.8173 8.5694 8.5694 9.7669 9.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8368 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556-0.0875 ( 1671 PWs) bands (ev): -22.8454 -22.8454 -9.5582 -9.5582 -7.6031 -7.6031 -7.4965 -7.4965 5.6949 5.6949 5.9091 5.9091 7.9788 7.9788 8.1112 8.1112 9.8219 9.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536-0.0875 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6542 occupation numbers 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 = 0.2857-0.3536 0.2624 ( 1677 PWs) bands (ev): -22.8589 -22.8589 -9.5212 -9.5212 -7.5796 -7.5796 -7.4078 -7.4078 5.4775 5.4775 6.2970 6.2970 7.2225 7.2225 8.3590 8.3590 9.3430 9.3430 occupation numbers 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 = 0.2857-0.3536 0.4374 ( 1671 PWs) bands (ev): -22.8454 -22.8454 -9.5582 -9.5582 -7.6031 -7.6031 -7.4965 -7.4965 5.6949 5.6949 5.9091 5.9091 7.9788 7.9788 8.1112 8.1112 9.8219 9.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3536-0.6124 ( 1686 PWs) bands (ev): -22.8394 -22.8394 -9.5749 -9.5749 -7.6182 -7.6182 -7.5293 -7.5293 5.6840 5.6840 5.7146 5.7146 7.7747 7.7747 9.4152 9.4152 9.5669 9.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020-0.0000 ( 1657 PWs) bands (ev): -22.8815 -22.8815 -9.4471 -9.4471 -7.4826 -7.4826 -7.2896 -7.2896 4.4098 4.4098 6.9507 6.9507 6.9672 6.9672 9.0037 9.0038 9.2232 9.2241 occupation numbers 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 = 0.2857-0.2020 0.1750 ( 1677 PWs) bands (ev): -22.8744 -22.8744 -9.4680 -9.4680 -7.4930 -7.4930 -7.3496 -7.3496 4.7204 4.7204 6.8326 6.8326 7.2986 7.2986 8.0937 8.0937 9.1044 9.1044 occupation numbers 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 = 0.2857-0.2020 0.3499 ( 1681 PWs) bands (ev): -22.8584 -22.8584 -9.5169 -9.5169 -7.5291 -7.5291 -7.4612 -7.4612 5.3515 5.3515 6.3216 6.3216 7.9030 7.9030 8.0250 8.0250 9.1797 9.1797 occupation numbers 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 = 0.2857-0.2020 0.5249 ( 1671 PWs) bands (ev): -22.8454 -22.8454 -9.5582 -9.5582 -7.6031 -7.6031 -7.4965 -7.4965 5.6949 5.6949 5.9091 5.9091 7.9788 7.9788 8.1112 8.1112 9.8219 9.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0505 0.0875 ( 1667 PWs) bands (ev): -22.8869 -22.8869 -9.4255 -9.4255 -7.4319 -7.4319 -7.2894 -7.2894 4.1872 4.1872 7.0262 7.0262 7.1297 7.1297 8.6533 8.6534 8.9320 8.9321 occupation numbers 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 = 0.2857-0.0505 0.2624 ( 1677 PWs) bands (ev): -22.8744 -22.8744 -9.4680 -9.4680 -7.4930 -7.4930 -7.3496 -7.3496 4.7204 4.7204 6.8326 6.8326 7.2986 7.2986 8.0937 8.0937 9.1044 9.1044 occupation numbers 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 = 0.2857-0.0505 0.4374 ( 1677 PWs) bands (ev): -22.8589 -22.8589 -9.5212 -9.5212 -7.5796 -7.5796 -7.4078 -7.4078 5.4775 5.4775 6.2970 6.2970 7.2225 7.2225 8.3590 8.3590 9.3430 9.3431 occupation numbers 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 = 0.2857-0.0505 0.6124 ( 1671 PWs) bands (ev): -22.8519 -22.8519 -9.5449 -9.5449 -7.6214 -7.6214 -7.4283 -7.4283 5.8007 5.8007 6.2930 6.2930 6.8173 6.8173 8.5694 8.5694 9.7669 9.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8368 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515 0.2624 ( 1659 PWs) bands (ev): -22.8662 -22.8662 -9.5092 -9.5092 -7.6021 -7.6021 -7.3144 -7.3144 4.9769 4.9769 6.6491 6.6491 7.0389 7.0389 9.1780 9.1780 9.6371 9.6372 occupation numbers 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 0.1515 0.4374 ( 1661 PWs) bands (ev): -22.8619 -22.8619 -9.5222 -9.5222 -7.6138 -7.6138 -7.3515 -7.3515 5.3044 5.3044 6.5927 6.5927 6.9260 6.9260 8.9875 8.9875 9.7914 9.7915 occupation numbers 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 0.1515 0.6124 ( 1675 PWs) bands (ev): -22.8600 -22.8600 -9.5251 -9.5251 -7.6035 -7.6035 -7.3900 -7.3900 5.7912 5.7912 6.3509 6.3509 6.6864 6.6864 9.1787 9.1787 9.5483 9.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515-0.0875 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6541 occupation numbers 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 0.3030 0.3499 ( 1661 PWs) bands (ev): -22.8619 -22.8619 -9.5222 -9.5222 -7.6138 -7.6138 -7.3515 -7.3515 5.3044 5.3044 6.5927 6.5927 6.9260 6.9260 8.9875 8.9875 9.7914 9.7914 occupation numbers 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 0.3030 0.5249 ( 1664 PWs) bands (ev): -22.8636 -22.8636 -9.5153 -9.5153 -7.5812 -7.5812 -7.3896 -7.3896 5.7092 5.7092 6.4314 6.4314 6.6390 6.6390 9.5075 9.5075 9.7516 9.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030-0.1750 ( 1681 PWs) bands (ev): -22.8598 -22.8598 -9.5234 -9.5234 -7.6040 -7.6040 -7.3722 -7.3722 5.3015 5.3015 6.6135 6.6135 7.0223 7.0223 8.2882 8.2882 9.8806 9.8806 occupation numbers 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 0.3030-0.0000 ( 1677 PWs) bands (ev): -22.8589 -22.8589 -9.5212 -9.5212 -7.5796 -7.5796 -7.4078 -7.4078 5.4775 5.4775 6.2970 6.2970 7.2225 7.2225 8.3590 8.3590 9.3430 9.3431 occupation numbers 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 0.4546 0.4374 ( 1675 PWs) bands (ev): -22.8600 -22.8600 -9.5251 -9.5251 -7.6035 -7.6035 -7.3900 -7.3900 5.7912 5.7912 6.3509 6.3510 6.6864 6.6864 9.1787 9.1787 9.5483 9.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9119 0.9119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546 0.6124 ( 1664 PWs) bands (ev): -22.8636 -22.8636 -9.5153 -9.5153 -7.5812 -7.5812 -7.3896 -7.3896 5.7092 5.7092 6.4314 6.4314 6.6390 6.6390 9.5075 9.5075 9.7515 9.7516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546 0.9623 ( 1671 PWs) bands (ev): -22.8519 -22.8519 -9.5449 -9.5449 -7.6214 -7.6214 -7.4283 -7.4283 5.8007 5.8007 6.2930 6.2930 6.8173 6.8173 8.5694 8.5694 9.7669 9.7670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8368 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546-0.0875 ( 1671 PWs) bands (ev): -22.8454 -22.8454 -9.5582 -9.5582 -7.6031 -7.6031 -7.4965 -7.4965 5.6949 5.6949 5.9091 5.9091 7.9788 7.9788 8.1112 8.1112 9.8219 9.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 0.5249 ( 1661 PWs) bands (ev): -22.8619 -22.8619 -9.5222 -9.5222 -7.6138 -7.6138 -7.3515 -7.3515 5.3044 5.3044 6.5927 6.5927 6.9260 6.9260 8.9875 8.9875 9.7914 9.7915 occupation numbers 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 0.6061 0.8748 ( 1671 PWs) bands (ev): -22.8519 -22.8519 -9.5449 -9.5449 -7.6214 -7.6214 -7.4283 -7.4283 5.8007 5.8007 6.2930 6.2930 6.8173 6.8173 8.5694 8.5694 9.7669 9.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8368 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 1.0498 ( 1686 PWs) bands (ev): -22.8394 -22.8394 -9.5749 -9.5749 -7.6182 -7.6182 -7.5293 -7.5293 5.6840 5.6840 5.7146 5.7146 7.7747 7.7747 9.4152 9.4152 9.5669 9.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061-0.0000 ( 1674 PWs) bands (ev): -22.8339 -22.8339 -9.5888 -9.5888 -7.6008 -7.6008 -7.5876 -7.5876 5.4730 5.4730 5.4846 5.4846 9.1997 9.1997 9.4512 9.4512 9.7971 9.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030-0.0000 ( 1659 PWs) bands (ev): -22.8662 -22.8662 -9.5092 -9.5092 -7.6021 -7.6021 -7.3144 -7.3144 4.9769 4.9769 6.6491 6.6491 7.0389 7.0389 9.1780 9.1780 9.6371 9.6371 occupation numbers 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 = 0.4286-0.3030 0.1750 ( 1681 PWs) bands (ev): -22.8598 -22.8598 -9.5234 -9.5234 -7.6040 -7.6040 -7.3722 -7.3722 5.3015 5.3015 6.6135 6.6135 7.0223 7.0223 8.2882 8.2882 9.8806 9.8806 occupation numbers 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 = 0.4286-0.3030 0.3499 ( 1671 PWs) bands (ev): -22.8454 -22.8454 -9.5582 -9.5582 -7.6031 -7.6031 -7.4965 -7.4965 5.6949 5.6949 5.9091 5.9091 7.9788 7.9788 8.1112 8.1112 9.8219 9.8219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.5249 ( 1674 PWs) bands (ev): -22.8339 -22.8339 -9.5888 -9.5888 -7.6008 -7.6008 -7.5876 -7.5876 5.4730 5.4730 5.4846 5.4846 9.1997 9.1997 9.4512 9.4512 9.7971 9.7971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.0875 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6540 9.6541 occupation numbers 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 = 0.4286-0.1515 0.2624 ( 1677 PWs) bands (ev): -22.8589 -22.8589 -9.5212 -9.5212 -7.5796 -7.5796 -7.4078 -7.4078 5.4775 5.4775 6.2970 6.2970 7.2225 7.2225 8.3590 8.3590 9.3430 9.3430 occupation numbers 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 = 0.4286-0.1515 0.4374 ( 1671 PWs) bands (ev): -22.8454 -22.8454 -9.5582 -9.5582 -7.6031 -7.6031 -7.4965 -7.4965 5.6949 5.6949 5.9091 5.9091 7.9788 7.9788 8.1112 8.1112 9.8219 9.8220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.6124 ( 1686 PWs) bands (ev): -22.8394 -22.8394 -9.5749 -9.5749 -7.6182 -7.6182 -7.5293 -7.5293 5.6840 5.6840 5.7146 5.7146 7.7747 7.7747 9.4152 9.4152 9.5669 9.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1750 ( 1659 PWs) bands (ev): -22.8696 -22.8696 -9.4924 -9.4924 -7.5594 -7.5594 -7.3328 -7.3328 5.0445 5.0445 6.6148 6.6148 6.8307 6.8307 8.9075 8.9075 9.6541 9.6544 occupation numbers 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 = 0.4286-0.0000 0.3499 ( 1681 PWs) bands (ev): -22.8598 -22.8598 -9.5234 -9.5234 -7.6040 -7.6040 -7.3722 -7.3722 5.3015 5.3015 6.6135 6.6135 7.0223 7.0223 8.2882 8.2882 9.8806 9.8806 occupation numbers 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 = 0.4286-0.0000 0.5249 ( 1671 PWs) bands (ev): -22.8519 -22.8519 -9.5449 -9.5449 -7.6214 -7.6214 -7.4283 -7.4283 5.8007 5.8007 6.2930 6.2930 6.8173 6.8173 8.5694 8.5694 9.7669 9.7669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8368 0.8368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 1646 PWs) bands (ev): -22.8739 -22.8739 -9.4771 -9.4771 -7.5270 -7.5270 -7.3308 -7.3308 5.0004 5.0004 6.5903 6.5903 6.6350 6.6350 9.3397 9.3397 9.4240 9.4240 occupation numbers 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 5.8230 ev ! total energy = -62.79240126 Ry Harris-Foulkes estimate = -62.79240126 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -12.69746152 Ry hartree contribution = 8.62066333 Ry xc contribution = -20.19950568 Ry ewald contribution = -38.51599099 Ry smearing contrib. (-TS) = -0.00010641 Ry convergence has been achieved in 5 iterations Writing output data file Ba.save init_run : 0.58s CPU 0.65s WALL ( 1 calls) electrons : 14.33s CPU 14.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.50s CPU 0.53s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.42s CPU 12.93s WALL ( 6 calls) sum_band : 1.79s CPU 1.82s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.01s CPU 0.01s WALL ( 6 calls) newd : 0.10s CPU 0.11s WALL ( 6 calls) mix_rho : 0.01s CPU 0.01s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 1300 calls) cegterg : 12.07s CPU 12.40s WALL ( 600 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.61s WALL ( 600 calls) addusdens : 0.04s CPU 0.04s WALL ( 6 calls) Called by *egterg: h_psi : 6.62s CPU 6.67s WALL ( 3103 calls) s_psi : 0.14s CPU 0.18s WALL ( 3103 calls) g_psi : 0.01s CPU 0.01s WALL ( 2403 calls) cdiaghg : 4.82s CPU 5.02s WALL ( 2903 calls) cegterg:over : 0.26s CPU 0.29s WALL ( 2403 calls) cegterg:upda : 0.22s CPU 0.25s WALL ( 2403 calls) cegterg:last : 0.15s CPU 0.12s WALL ( 745 calls) cdiaghg:chol : 0.27s CPU 0.29s WALL ( 2903 calls) cdiaghg:inve : 0.09s CPU 0.07s WALL ( 2903 calls) cdiaghg:para : 0.38s CPU 0.38s WALL ( 5806 calls) Called by h_psi: h_psi:vloc : 6.13s CPU 6.23s WALL ( 3103 calls) h_psi:vnl : 0.47s CPU 0.43s WALL ( 3103 calls) add_vuspsi : 0.24s CPU 0.22s WALL ( 3103 calls) General routines calbec : 0.28s CPU 0.25s WALL ( 3703 calls) fft : 0.02s CPU 0.03s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 6.65s CPU 6.80s WALL ( 154120 calls) interpolate : 0.01s CPU 0.01s WALL ( 48 calls) Parallel routines fft_scatter : 3.31s CPU 3.47s WALL ( 154348 calls) PWSCF : 17.08s CPU 19.34s WALL This run was terminated on: 13:58:59 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=