Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15: 3 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 34 21 7 777 361 71 Max 35 22 8 781 381 73 Sum 1255 765 261 28075 13331 2587 bravais-lattice index = 14 lattice parameter (alat) = 7.9700 a.u. unit-cell volume = 389.7206 (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 = 40.0000 Ry charge density cutoff = 263.0000 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)= 7.970002 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Sr 10.00 87.62000 Sr( 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: 28075 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 13331 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 108, 18) NL pseudopotentials 0.03 Mb ( 54, 34) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 781) G-vector shells 0.00 Mb ( 185) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 108, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 34, 2, 18) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 9.99240, renormalised to 10.00000 Starting wfc are 16 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 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 = 9.10E-06, avg # of iterations = 7.0 total cpu time spent up to now is 9.2 secs total energy = -70.20504559 Ry Harris-Foulkes estimate = -70.20447600 Ry estimated scf accuracy < 0.00091160 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-06, avg # of iterations = 1.0 total cpu time spent up to now is 10.7 secs total energy = -70.20516636 Ry Harris-Foulkes estimate = -70.20508600 Ry estimated scf accuracy < 0.00010433 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 2.6 total cpu time spent up to now is 12.5 secs total energy = -70.20517489 Ry Harris-Foulkes estimate = -70.20517462 Ry estimated scf accuracy < 0.00000051 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-09, avg # of iterations = 3.0 total cpu time spent up to now is 14.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1601 PWs) bands (ev): -31.8716 -31.8716 -14.5658 -14.5658 -13.4018 -13.4018 -13.4018 -13.4018 1.2303 1.2303 7.1115 7.1115 7.1115 7.1115 7.1460 7.1460 8.3869 8.3869 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): -31.8693 -31.8693 -14.5784 -14.5784 -13.4271 -13.4271 -13.4069 -13.4069 1.5573 1.5573 6.8513 6.8513 6.8605 6.8606 7.4375 7.4375 8.1129 8.1132 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): -31.8642 -31.8642 -14.6072 -14.6072 -13.4820 -13.4820 -13.4180 -13.4180 2.4486 2.4486 5.9884 5.9884 6.3740 6.3740 8.1971 8.1971 8.3377 8.3377 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): -31.8601 -31.8601 -14.6310 -14.6310 -13.5242 -13.5242 -13.4266 -13.4266 3.5541 3.5541 5.1532 5.1532 6.0622 6.0622 8.2283 8.2283 8.7701 8.7701 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): -31.8693 -31.8693 -14.5784 -14.5784 -13.4271 -13.4271 -13.4069 -13.4069 1.5573 1.5573 6.8513 6.8513 6.8605 6.8605 7.4375 7.4375 8.1129 8.1129 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 ( 1651 PWs) bands (ev): -31.8656 -31.8656 -14.5990 -14.5990 -13.4646 -13.4646 -13.4176 -13.4176 2.1719 2.1719 6.3011 6.3011 6.4601 6.4601 7.9386 7.9386 8.0425 8.0425 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): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8590 -31.8590 -14.6365 -14.6365 -13.5278 -13.5278 -13.4387 -13.4387 4.0810 4.0810 4.9350 4.9350 5.8870 5.8870 8.0535 8.0535 8.8286 8.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3030 0.1750 ( 1657 PWs) bands (ev): -31.8642 -31.8642 -14.6072 -14.6072 -13.4820 -13.4820 -13.4180 -13.4180 2.4486 2.4486 5.9884 5.9884 6.3740 6.3740 8.1971 8.1971 8.3377 8.3377 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): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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 ( 1669 PWs) bands (ev): -31.8585 -31.8585 -14.6381 -14.6381 -13.5230 -13.5230 -13.4516 -13.4516 4.3183 4.3183 5.1634 5.1634 5.4918 5.4918 8.3504 8.3505 8.4746 8.4746 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 0.3030-0.0000 ( 1651 PWs) bands (ev): -31.8656 -31.8656 -14.5990 -14.5990 -13.4646 -13.4646 -13.4176 -13.4176 2.1719 2.1719 6.3011 6.3011 6.4601 6.4601 7.9386 7.9386 8.0425 8.0425 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): -31.8601 -31.8601 -14.6310 -14.6310 -13.5242 -13.5242 -13.4266 -13.4266 3.5541 3.5541 5.1532 5.1532 6.0622 6.0622 8.2283 8.2283 8.7701 8.7702 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): -31.8590 -31.8590 -14.6365 -14.6365 -13.5278 -13.5278 -13.4387 -13.4387 4.0810 4.0810 4.9350 4.9351 5.8870 5.8870 8.0535 8.0535 8.8286 8.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4546 0.6124 ( 1669 PWs) bands (ev): -31.8585 -31.8585 -14.6381 -14.6381 -13.5230 -13.5230 -13.4516 -13.4516 4.3183 4.3183 5.1634 5.1634 5.4918 5.4918 8.3504 8.3505 8.4746 8.4746 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 0.4546-0.0875 ( 1659 PWs) bands (ev): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8693 -31.8693 -14.5784 -14.5784 -13.4271 -13.4271 -13.4069 -13.4069 1.5573 1.5573 6.8513 6.8513 6.8605 6.8606 7.4375 7.4375 8.1129 8.1130 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 ( 1651 PWs) bands (ev): -31.8656 -31.8656 -14.5990 -14.5990 -13.4646 -13.4646 -13.4176 -13.4176 2.1719 2.1719 6.3011 6.3011 6.4601 6.4601 7.9386 7.9386 8.0425 8.0425 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): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8590 -31.8590 -14.6365 -14.6365 -13.5278 -13.5278 -13.4387 -13.4387 4.0810 4.0810 4.9350 4.9350 5.8870 5.8870 8.0535 8.0535 8.8286 8.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2020 0.1750 ( 1651 PWs) bands (ev): -31.8656 -31.8656 -14.5990 -14.5990 -13.4646 -13.4646 -13.4176 -13.4176 2.1719 2.1719 6.3011 6.3011 6.4601 6.4601 7.9386 7.9386 8.0425 8.0425 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): -31.8622 -31.8622 -14.6188 -14.6188 -13.4971 -13.4971 -13.4306 -13.4306 3.0091 3.0091 5.7992 5.7992 5.8173 5.8173 8.5463 8.5463 8.5812 8.5812 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): -31.8595 -31.8595 -14.6338 -14.6338 -13.5151 -13.5151 -13.4499 -13.4499 4.1288 4.1288 5.1856 5.1856 5.5748 5.5748 8.4507 8.4507 8.8533 8.8533 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 0.2020-0.0000 ( 1661 PWs) bands (ev): -31.8671 -31.8671 -14.5898 -14.5898 -13.4375 -13.4375 -13.4248 -13.4248 1.8740 1.8740 6.8869 6.8869 6.9145 6.9145 7.2437 7.2437 7.4785 7.4785 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): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8595 -31.8595 -14.6338 -14.6338 -13.5151 -13.5151 -13.4499 -13.4499 4.1288 4.1288 5.1856 5.1856 5.5748 5.5748 8.4507 8.4507 8.8533 8.8533 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 0.6124 ( 1661 PWs) bands (ev): -31.8588 -31.8588 -14.6370 -14.6370 -13.5074 -13.5074 -13.4692 -13.4692 5.0188 5.0189 5.0852 5.0853 5.1031 5.1031 7.8705 7.8705 8.8554 8.8664 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 ( 1671 PWs) bands (ev): -31.8622 -31.8622 -14.6161 -14.6161 -13.4853 -13.4853 -13.4386 -13.4386 2.7374 2.7374 6.0203 6.0203 6.5908 6.5908 7.3018 7.3018 8.2604 8.2604 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): -31.8590 -31.8590 -14.6365 -14.6365 -13.5278 -13.5278 -13.4387 -13.4387 4.0810 4.0810 4.9350 4.9350 5.8870 5.8870 8.0535 8.0535 8.8286 8.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5051 0.5249 ( 1664 PWs) bands (ev): -31.8595 -31.8595 -14.6338 -14.6338 -13.5151 -13.5151 -13.4499 -13.4499 4.1288 4.1288 5.1856 5.1856 5.5748 5.5748 8.4507 8.4507 8.8533 8.8533 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 0.5051-0.1750 ( 1673 PWs) bands (ev): -31.8583 -31.8583 -14.6378 -14.6378 -13.5251 -13.5251 -13.4464 -13.4464 3.8386 3.8386 5.1395 5.1395 6.3255 6.3256 7.3851 7.3851 8.7014 8.7015 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): -31.8580 -31.8580 -14.6377 -14.6377 -13.5161 -13.5161 -13.4587 -13.4587 3.7112 3.7112 5.4417 5.4417 6.2760 6.2760 7.4927 7.4927 8.2935 8.2935 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): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8622 -31.8622 -14.6188 -14.6188 -13.4971 -13.4971 -13.4306 -13.4306 3.0091 3.0091 5.7992 5.7992 5.8173 5.8173 8.5463 8.5463 8.5812 8.5812 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 ( 1673 PWs) bands (ev): -31.8583 -31.8583 -14.6378 -14.6378 -13.5251 -13.5251 -13.4464 -13.4464 3.8386 3.8386 5.1395 5.1395 6.3256 6.3256 7.3851 7.3851 8.7014 8.7015 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): -31.8561 -31.8561 -14.6473 -14.6473 -13.5311 -13.5311 -13.4660 -13.4660 4.6408 4.6408 4.8757 4.8757 5.8710 5.8710 7.6241 7.6241 8.5404 8.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2525-0.0875 ( 1651 PWs) bands (ev): -31.8656 -31.8656 -14.5990 -14.5990 -13.4646 -13.4646 -13.4176 -13.4176 2.1719 2.1719 6.3011 6.3011 6.4601 6.4601 7.9386 7.9386 8.0425 8.0425 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 ( 1671 PWs) bands (ev): -31.8622 -31.8622 -14.6161 -14.6161 -13.4853 -13.4853 -13.4386 -13.4386 2.7374 2.7374 6.0203 6.0203 6.5908 6.5908 7.3018 7.3018 8.2604 8.2604 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): -31.8580 -31.8580 -14.6377 -14.6377 -13.5161 -13.5161 -13.4587 -13.4587 3.7112 3.7112 5.4417 5.4417 6.2760 6.2760 7.4927 7.4927 8.2935 8.2935 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): -31.8561 -31.8561 -14.6473 -14.6473 -13.5311 -13.5311 -13.4660 -13.4660 4.6408 4.6408 4.8757 4.8757 5.8710 5.8710 7.6241 7.6241 8.5404 8.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1010-0.0000 ( 1657 PWs) bands (ev): -31.8693 -31.8693 -14.5784 -14.5784 -13.4271 -13.4271 -13.4069 -13.4069 1.5573 1.5573 6.8513 6.8513 6.8605 6.8606 7.4375 7.4375 8.1129 8.1142 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): -31.8671 -31.8671 -14.5898 -14.5898 -13.4375 -13.4375 -13.4248 -13.4248 1.8740 1.8740 6.8869 6.8869 6.9145 6.9145 7.2437 7.2437 7.4785 7.4785 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 ( 1671 PWs) bands (ev): -31.8622 -31.8622 -14.6161 -14.6161 -13.4853 -13.4853 -13.4386 -13.4386 2.7374 2.7374 6.0203 6.0203 6.5908 6.5908 7.3018 7.3018 8.2604 8.2604 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 ( 1673 PWs) bands (ev): -31.8583 -31.8583 -14.6378 -14.6378 -13.5251 -13.5251 -13.4464 -13.4464 3.8386 3.8386 5.1395 5.1395 6.3255 6.3255 7.3851 7.3851 8.7014 8.7014 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): -31.8642 -31.8642 -14.6072 -14.6072 -13.4820 -13.4820 -13.4180 -13.4180 2.4486 2.4486 5.9884 5.9884 6.3740 6.3740 8.1971 8.1971 8.3377 8.3377 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): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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 ( 1669 PWs) bands (ev): -31.8585 -31.8585 -14.6381 -14.6381 -13.5230 -13.5230 -13.4516 -13.4516 4.3183 4.3183 5.1634 5.1634 5.4918 5.4918 8.3504 8.3504 8.4746 8.4746 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 0.1010-0.0000 ( 1651 PWs) bands (ev): -31.8656 -31.8656 -14.5990 -14.5990 -13.4646 -13.4646 -13.4176 -13.4176 2.1719 2.1719 6.3011 6.3011 6.4601 6.4601 7.9386 7.9386 8.0425 8.0425 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): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8595 -31.8595 -14.6338 -14.6338 -13.5151 -13.5151 -13.4499 -13.4499 4.1288 4.1288 5.1856 5.1856 5.5748 5.5748 8.4507 8.4507 8.8532 8.8533 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 0.6124 ( 1661 PWs) bands (ev): -31.8588 -31.8588 -14.6370 -14.6370 -13.5074 -13.5074 -13.4692 -13.4692 5.0188 5.0189 5.0852 5.0853 5.1031 5.1031 7.8705 7.8706 8.8572 8.8703 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 ( 1671 PWs) bands (ev): -31.8622 -31.8622 -14.6161 -14.6161 -13.4853 -13.4853 -13.4386 -13.4386 2.7374 2.7374 6.0203 6.0203 6.5908 6.5908 7.3018 7.3018 8.2604 8.2604 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 ( 1669 PWs) bands (ev): -31.8585 -31.8585 -14.6381 -14.6381 -13.5230 -13.5230 -13.4516 -13.4516 4.3183 4.3183 5.1634 5.1634 5.4918 5.4918 8.3504 8.3505 8.4746 8.4746 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 0.5249 ( 1661 PWs) bands (ev): -31.8588 -31.8588 -14.6370 -14.6370 -13.5074 -13.5074 -13.4692 -13.4692 5.0188 5.0189 5.0852 5.0853 5.1031 5.1031 7.8705 7.8706 8.8566 8.8708 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): -31.8580 -31.8580 -14.6377 -14.6377 -13.5161 -13.5161 -13.4587 -13.4587 3.7112 3.7112 5.4417 5.4417 6.2760 6.2760 7.4927 7.4927 8.2935 8.2935 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): -31.8578 -31.8578 -14.6367 -14.6367 -13.4976 -13.4976 -13.4784 -13.4784 3.4937 3.4937 5.7025 5.7025 6.9447 6.9447 6.9956 6.9956 8.1463 8.1463 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 ( 1669 PWs) bands (ev): -31.8585 -31.8585 -14.6381 -14.6381 -13.5230 -13.5230 -13.4516 -13.4516 4.3183 4.3183 5.1634 5.1634 5.4918 5.4918 8.3504 8.3505 8.4746 8.4746 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 0.6124 ( 1664 PWs) bands (ev): -31.8595 -31.8595 -14.6338 -14.6338 -13.5151 -13.5151 -13.4499 -13.4499 4.1288 4.1288 5.1856 5.1856 5.5748 5.5748 8.4507 8.4507 8.8532 8.8533 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 0.9623 ( 1671 PWs) bands (ev): -31.8561 -31.8561 -14.6473 -14.6473 -13.5311 -13.5311 -13.4660 -13.4660 4.6408 4.6408 4.8757 4.8757 5.8710 5.8710 7.6241 7.6241 8.5404 8.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5556-0.0875 ( 1671 PWs) bands (ev): -31.8543 -31.8543 -14.6539 -14.6539 -13.5260 -13.5260 -13.4900 -13.4900 4.4002 4.4002 5.0843 5.0843 6.8390 6.8390 7.0377 7.0377 8.2533 8.2533 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 = 0.2857-0.3536-0.0875 ( 1659 PWs) bands (ev): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8580 -31.8580 -14.6377 -14.6377 -13.5161 -13.5161 -13.4587 -13.4587 3.7112 3.7112 5.4417 5.4417 6.2760 6.2760 7.4927 7.4927 8.2935 8.2935 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): -31.8543 -31.8543 -14.6539 -14.6539 -13.5260 -13.5260 -13.4900 -13.4900 4.4002 4.4002 5.0843 5.0843 6.8390 6.8390 7.0377 7.0377 8.2533 8.2533 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 = 0.2857-0.3536-0.6124 ( 1680 PWs) bands (ev): -31.8526 -31.8526 -14.6612 -14.6612 -13.5321 -13.5321 -13.5019 -13.5019 4.8283 4.8283 4.8478 4.8478 6.4437 6.4437 8.0217 8.0217 8.1034 8.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7755 0.7755 0.4514 0.4514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2020 0.0000 ( 1657 PWs) bands (ev): -31.8642 -31.8642 -14.6072 -14.6072 -13.4820 -13.4820 -13.4180 -13.4180 2.4486 2.4486 5.9884 5.9884 6.3740 6.3740 8.1971 8.1971 8.3377 8.3377 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 ( 1671 PWs) bands (ev): -31.8622 -31.8622 -14.6161 -14.6161 -13.4853 -13.4853 -13.4386 -13.4386 2.7374 2.7374 6.0203 6.0203 6.5908 6.5908 7.3018 7.3018 8.2604 8.2604 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): -31.8578 -31.8578 -14.6367 -14.6367 -13.4976 -13.4976 -13.4784 -13.4784 3.4937 3.4937 5.7025 5.7025 6.9447 6.9447 6.9956 6.9956 8.1463 8.1463 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): -31.8543 -31.8543 -14.6539 -14.6539 -13.5260 -13.5260 -13.4900 -13.4900 4.4002 4.4002 5.0843 5.0843 6.8390 6.8390 7.0377 7.0377 8.2533 8.2533 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 0.0875 ( 1651 PWs) bands (ev): -31.8656 -31.8656 -14.5990 -14.5990 -13.4646 -13.4646 -13.4176 -13.4176 2.1719 2.1719 6.3011 6.3011 6.4601 6.4601 7.9386 7.9386 8.0425 8.0425 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 ( 1671 PWs) bands (ev): -31.8622 -31.8622 -14.6161 -14.6161 -13.4853 -13.4853 -13.4386 -13.4386 2.7374 2.7374 6.0203 6.0203 6.5908 6.5908 7.3018 7.3018 8.2604 8.2604 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): -31.8580 -31.8580 -14.6377 -14.6377 -13.5161 -13.5161 -13.4587 -13.4587 3.7112 3.7112 5.4417 5.4417 6.2760 6.2760 7.4927 7.4927 8.2935 8.2935 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): -31.8561 -31.8561 -14.6473 -14.6473 -13.5311 -13.5311 -13.4660 -13.4660 4.6408 4.6408 4.8757 4.8757 5.8710 5.8710 7.6241 7.6241 8.5404 8.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515 0.2624 ( 1659 PWs) bands (ev): -31.8601 -31.8601 -14.6310 -14.6310 -13.5242 -13.5242 -13.4266 -13.4266 3.5541 3.5541 5.1532 5.1532 6.0622 6.0622 8.2283 8.2283 8.7701 8.7701 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): -31.8590 -31.8590 -14.6365 -14.6365 -13.5278 -13.5278 -13.4387 -13.4387 4.0810 4.0810 4.9350 4.9350 5.8870 5.8870 8.0535 8.0535 8.8286 8.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1515 0.6124 ( 1669 PWs) bands (ev): -31.8585 -31.8585 -14.6381 -14.6381 -13.5230 -13.5230 -13.4516 -13.4516 4.3183 4.3183 5.1634 5.1634 5.4918 5.4918 8.3504 8.3505 8.4746 8.4746 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 0.1515-0.0875 ( 1659 PWs) bands (ev): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8590 -31.8590 -14.6365 -14.6365 -13.5278 -13.5278 -13.4387 -13.4387 4.0810 4.0810 4.9350 4.9350 5.8870 5.8870 8.0535 8.0535 8.8286 8.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3030 0.5249 ( 1664 PWs) bands (ev): -31.8595 -31.8595 -14.6338 -14.6338 -13.5151 -13.5151 -13.4499 -13.4499 4.1288 4.1288 5.1856 5.1856 5.5748 5.5748 8.4507 8.4507 8.8533 8.8533 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 ( 1673 PWs) bands (ev): -31.8583 -31.8583 -14.6378 -14.6378 -13.5251 -13.5251 -13.4464 -13.4464 3.8386 3.8386 5.1395 5.1395 6.3256 6.3256 7.3851 7.3851 8.7014 8.7015 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): -31.8580 -31.8580 -14.6377 -14.6377 -13.5161 -13.5161 -13.4587 -13.4587 3.7112 3.7112 5.4417 5.4417 6.2760 6.2760 7.4927 7.4927 8.2935 8.2935 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 ( 1669 PWs) bands (ev): -31.8585 -31.8585 -14.6381 -14.6381 -13.5230 -13.5230 -13.4516 -13.4516 4.3183 4.3183 5.1634 5.1634 5.4918 5.4918 8.3504 8.3504 8.4746 8.4746 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 0.6124 ( 1664 PWs) bands (ev): -31.8595 -31.8595 -14.6338 -14.6338 -13.5151 -13.5151 -13.4499 -13.4499 4.1288 4.1288 5.1856 5.1856 5.5748 5.5748 8.4507 8.4507 8.8532 8.8533 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 0.9623 ( 1671 PWs) bands (ev): -31.8561 -31.8561 -14.6473 -14.6473 -13.5311 -13.5311 -13.4660 -13.4660 4.6408 4.6408 4.8757 4.8757 5.8710 5.8710 7.6241 7.6241 8.5404 8.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4546-0.0875 ( 1671 PWs) bands (ev): -31.8543 -31.8543 -14.6539 -14.6539 -13.5260 -13.5260 -13.4900 -13.4900 4.4002 4.4002 5.0843 5.0843 6.8390 6.8390 7.0377 7.0377 8.2533 8.2533 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 0.5249 ( 1661 PWs) bands (ev): -31.8590 -31.8590 -14.6365 -14.6365 -13.5278 -13.5278 -13.4387 -13.4387 4.0810 4.0810 4.9350 4.9350 5.8870 5.8870 8.0535 8.0535 8.8286 8.8286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 0.8748 ( 1671 PWs) bands (ev): -31.8561 -31.8561 -14.6473 -14.6473 -13.5311 -13.5311 -13.4660 -13.4660 4.6408 4.6408 4.8757 4.8757 5.8710 5.8710 7.6241 7.6241 8.5404 8.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061 1.0498 ( 1680 PWs) bands (ev): -31.8526 -31.8526 -14.6612 -14.6612 -13.5321 -13.5321 -13.5019 -13.5019 4.8283 4.8283 4.8478 4.8478 6.4437 6.4437 8.0217 8.0217 8.1034 8.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7755 0.7755 0.4514 0.4514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.6061-0.0000 ( 1674 PWs) bands (ev): -31.8510 -31.8510 -14.6675 -14.6675 -13.5269 -13.5269 -13.5231 -13.5231 4.6791 4.6791 4.8372 4.8372 7.7183 7.7183 7.8546 7.8546 7.8753 7.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6428 0.6428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3030 0.0000 ( 1659 PWs) bands (ev): -31.8601 -31.8601 -14.6310 -14.6310 -13.5242 -13.5242 -13.4266 -13.4266 3.5541 3.5541 5.1532 5.1532 6.0622 6.0622 8.2283 8.2283 8.7701 8.7701 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 ( 1673 PWs) bands (ev): -31.8583 -31.8583 -14.6378 -14.6378 -13.5251 -13.5251 -13.4464 -13.4464 3.8386 3.8386 5.1395 5.1395 6.3256 6.3256 7.3851 7.3851 8.7014 8.7015 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): -31.8543 -31.8543 -14.6539 -14.6539 -13.5260 -13.5260 -13.4900 -13.4900 4.4002 4.4002 5.0843 5.0843 6.8390 6.8390 7.0377 7.0377 8.2533 8.2533 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 ( 1674 PWs) bands (ev): -31.8510 -31.8510 -14.6675 -14.6675 -13.5269 -13.5269 -13.5231 -13.5231 4.6791 4.6791 4.8372 4.8372 7.7183 7.7183 7.8545 7.8545 7.8753 7.8753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6428 0.6428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1515 0.0875 ( 1659 PWs) bands (ev): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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): -31.8580 -31.8580 -14.6377 -14.6377 -13.5161 -13.5161 -13.4587 -13.4587 3.7112 3.7112 5.4417 5.4417 6.2760 6.2760 7.4927 7.4927 8.2935 8.2935 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): -31.8543 -31.8543 -14.6539 -14.6539 -13.5260 -13.5260 -13.4900 -13.4900 4.4002 4.4002 5.0843 5.0843 6.8390 6.8390 7.0377 7.0377 8.2533 8.2533 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 ( 1680 PWs) bands (ev): -31.8526 -31.8526 -14.6612 -14.6612 -13.5321 -13.5321 -13.5019 -13.5019 4.8283 4.8283 4.8478 4.8478 6.4437 6.4437 8.0217 8.0217 8.1034 8.1034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7755 0.7755 0.4514 0.4514 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1750 ( 1659 PWs) bands (ev): -31.8610 -31.8610 -14.6249 -14.6249 -13.5086 -13.5086 -13.4323 -13.4323 3.2294 3.2294 5.5207 5.5207 6.0497 6.0497 8.1007 8.1007 8.7164 8.7164 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 ( 1673 PWs) bands (ev): -31.8583 -31.8583 -14.6378 -14.6378 -13.5251 -13.5251 -13.4464 -13.4464 3.8386 3.8386 5.1395 5.1395 6.3256 6.3256 7.3851 7.3851 8.7014 8.7015 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): -31.8561 -31.8561 -14.6473 -14.6473 -13.5311 -13.5311 -13.4660 -13.4660 4.6408 4.6408 4.8757 4.8757 5.8710 5.8710 7.6241 7.6241 8.5404 8.5404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 0.0957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 1646 PWs) bands (ev): -31.8622 -31.8622 -14.6188 -14.6188 -13.4971 -13.4971 -13.4306 -13.4306 3.0091 3.0091 5.7992 5.7992 5.8173 5.8173 8.5463 8.5463 8.5812 8.5812 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 4.8452 ev ! total energy = -70.20517513 Ry Harris-Foulkes estimate = -70.20517512 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -26.66572806 Ry hartree contribution = 14.23624652 Ry xc contribution = -18.23142973 Ry ewald contribution = -39.54413850 Ry smearing contrib. (-TS) = -0.00012535 Ry convergence has been achieved in 4 iterations Writing output data file Sr.save init_run : 0.87s CPU 0.97s WALL ( 1 calls) electrons : 12.07s CPU 12.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.47s CPU 0.53s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 10.48s CPU 10.92s WALL ( 5 calls) sum_band : 1.48s CPU 1.52s WALL ( 5 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls) v_h : 0.00s CPU 0.00s WALL ( 5 calls) v_xc : 0.00s CPU 0.01s WALL ( 5 calls) newd : 0.08s CPU 0.09s WALL ( 5 calls) mix_rho : 0.01s CPU 0.01s WALL ( 5 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 1100 calls) cegterg : 10.18s CPU 10.49s WALL ( 500 calls) Called by sum_band: sum_band:bec : 0.50s CPU 0.49s WALL ( 500 calls) addusdens : 0.04s CPU 0.05s WALL ( 5 calls) Called by *egterg: h_psi : 5.21s CPU 5.48s WALL ( 2660 calls) s_psi : 0.16s CPU 0.14s WALL ( 2660 calls) g_psi : 0.01s CPU 0.01s WALL ( 2060 calls) cdiaghg : 4.53s CPU 4.52s WALL ( 2460 calls) cegterg:over : 0.21s CPU 0.23s WALL ( 2060 calls) cegterg:upda : 0.22s CPU 0.22s WALL ( 2060 calls) cegterg:last : 0.10s CPU 0.09s WALL ( 562 calls) cdiaghg:chol : 0.20s CPU 0.26s WALL ( 2460 calls) cdiaghg:inve : 0.07s CPU 0.06s WALL ( 2460 calls) cdiaghg:para : 0.34s CPU 0.34s WALL ( 4920 calls) Called by h_psi: h_psi:vloc : 4.81s CPU 5.13s WALL ( 2660 calls) h_psi:vnl : 0.39s CPU 0.34s WALL ( 2660 calls) add_vuspsi : 0.21s CPU 0.17s WALL ( 2660 calls) General routines calbec : 0.21s CPU 0.20s WALL ( 3160 calls) fft : 0.04s CPU 0.03s WALL ( 149 calls) ffts : 0.00s CPU 0.00s WALL ( 40 calls) fftw : 5.18s CPU 5.54s WALL ( 127652 calls) interpolate : 0.02s CPU 0.01s WALL ( 40 calls) Parallel routines fft_scatter : 2.74s CPU 2.81s WALL ( 127841 calls) PWSCF : 15.04s CPU 18.30s WALL This run was terminated on: 21:15:21 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=