Program PWSCF v.5.1.1 starts on 23Jul2015 at 11: 7: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 25 8 2136 659 114 Max 58 26 10 2140 680 118 Sum 2697 1235 387 102641 32197 5559 bravais-lattice index = 14 lattice parameter (alat) = 11.0839 a.u. unit-cell volume = 674.5587 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.083853 celldm(2)= 1.000000 celldm(3)= 0.777110 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.770469 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.770469 0.637478 0.000000 ) a(3) = ( 0.000000 0.000000 0.777110 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.208620 -0.000000 ) b(2) = ( 0.000000 1.568682 -0.000000 ) b(3) = ( 0.000000 0.000000 1.286819 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Pt read from file: /home/autes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 La 3.00 138.90550 La( 1.00) Pt 10.00 195.08400 Pt( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3885549 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3885549 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 100 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.2144699), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.4289398), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.6434097), wk = 0.0034014 k( 5) = ( 0.0000000 0.2240974 -0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.2240974 0.2144699), wk = 0.0136054 k( 7) = ( 0.0000000 0.2240974 0.4289398), wk = 0.0136054 k( 8) = ( 0.0000000 0.2240974 -0.6434097), wk = 0.0068027 k( 9) = ( 0.0000000 0.4481949 -0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.4481949 0.2144699), wk = 0.0136054 k( 11) = ( 0.0000000 0.4481949 0.4289398), wk = 0.0136054 k( 12) = ( 0.0000000 0.4481949 -0.6434097), wk = 0.0068027 k( 13) = ( 0.0000000 0.6722923 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.6722923 0.2144699), wk = 0.0136054 k( 15) = ( 0.0000000 0.6722923 0.4289398), wk = 0.0136054 k( 16) = ( 0.0000000 0.6722923 -0.6434097), wk = 0.0068027 k( 17) = ( 0.1428571 0.1726601 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.1726601 0.2144699), wk = 0.0136054 k( 19) = ( 0.1428571 0.1726601 0.4289398), wk = 0.0136054 k( 20) = ( 0.1428571 0.1726601 -0.6434097), wk = 0.0068027 k( 21) = ( 0.1428571 0.3967575 -0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.3967575 0.2144699), wk = 0.0136054 k( 23) = ( 0.1428571 0.3967575 0.4289398), wk = 0.0136054 k( 24) = ( 0.1428571 0.3967575 -0.6434097), wk = 0.0068027 k( 25) = ( 0.1428571 0.6208549 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.6208549 0.2144699), wk = 0.0136054 k( 27) = ( 0.1428571 0.6208549 0.4289398), wk = 0.0136054 k( 28) = ( 0.1428571 0.6208549 -0.6434097), wk = 0.0068027 k( 29) = ( 0.1428571 0.8449524 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.8449524 0.2144699), wk = 0.0136054 k( 31) = ( 0.1428571 0.8449524 0.4289398), wk = 0.0136054 k( 32) = ( 0.1428571 0.8449524 -0.6434097), wk = 0.0068027 k( 33) = ( 0.1428571 -0.4996322 0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.4996322 0.2144699), wk = 0.0136054 k( 35) = ( 0.1428571 -0.4996322 0.4289398), wk = 0.0136054 k( 36) = ( 0.1428571 -0.4996322 -0.6434097), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2755348 0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2755348 0.2144699), wk = 0.0136054 k( 39) = ( 0.1428571 -0.2755348 0.4289398), wk = 0.0136054 k( 40) = ( 0.1428571 -0.2755348 -0.6434097), wk = 0.0068027 k( 41) = ( 0.1428571 -0.0514374 0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.0514374 0.2144699), wk = 0.0136054 k( 43) = ( 0.1428571 -0.0514374 0.4289398), wk = 0.0136054 k( 44) = ( 0.1428571 -0.0514374 -0.6434097), wk = 0.0068027 k( 45) = ( 0.2857143 0.3453201 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.3453201 0.2144699), wk = 0.0136054 k( 47) = ( 0.2857143 0.3453201 0.4289398), wk = 0.0136054 k( 48) = ( 0.2857143 0.3453201 -0.6434097), wk = 0.0068027 k( 49) = ( 0.2857143 0.5694176 -0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.5694176 0.2144699), wk = 0.0136054 k( 51) = ( 0.2857143 0.5694176 0.4289398), wk = 0.0136054 k( 52) = ( 0.2857143 0.5694176 -0.6434097), wk = 0.0068027 k( 53) = ( 0.2857143 0.7935150 -0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.7935150 0.2144699), wk = 0.0136054 k( 55) = ( 0.2857143 0.7935150 0.4289398), wk = 0.0136054 k( 56) = ( 0.2857143 0.7935150 -0.6434097), wk = 0.0068027 k( 57) = ( 0.2857143 1.0176124 -0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 1.0176124 0.2144699), wk = 0.0136054 k( 59) = ( 0.2857143 1.0176124 0.4289398), wk = 0.0136054 k( 60) = ( 0.2857143 1.0176124 -0.6434097), wk = 0.0068027 k( 61) = ( 0.2857143 -0.3269722 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.3269722 0.2144699), wk = 0.0136054 k( 63) = ( 0.2857143 -0.3269722 0.4289398), wk = 0.0136054 k( 64) = ( 0.2857143 -0.3269722 -0.6434097), wk = 0.0068027 k( 65) = ( 0.2857143 -0.1028747 -0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.1028747 0.2144699), wk = 0.0136054 k( 67) = ( 0.2857143 -0.1028747 0.4289398), wk = 0.0136054 k( 68) = ( 0.2857143 -0.1028747 -0.6434097), wk = 0.0068027 k( 69) = ( 0.2857143 0.1212227 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 0.1212227 0.2144699), wk = 0.0136054 k( 71) = ( 0.2857143 0.1212227 0.4289398), wk = 0.0136054 k( 72) = ( 0.2857143 0.1212227 -0.6434097), wk = 0.0068027 k( 73) = ( 0.4285714 0.5179802 -0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 0.5179802 0.2144699), wk = 0.0136054 k( 75) = ( 0.4285714 0.5179802 0.4289398), wk = 0.0136054 k( 76) = ( 0.4285714 0.5179802 -0.6434097), wk = 0.0068027 k( 77) = ( 0.4285714 0.7420776 -0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.7420776 0.2144699), wk = 0.0136054 k( 79) = ( 0.4285714 0.7420776 0.4289398), wk = 0.0136054 k( 80) = ( 0.4285714 0.7420776 -0.6434097), wk = 0.0068027 k( 81) = ( 0.4285714 0.9661751 -0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 0.9661751 0.2144699), wk = 0.0136054 k( 83) = ( 0.4285714 0.9661751 0.4289398), wk = 0.0136054 k( 84) = ( 0.4285714 0.9661751 -0.6434097), wk = 0.0068027 k( 85) = ( 0.4285714 1.1902725 -0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 1.1902725 0.2144699), wk = 0.0136054 k( 87) = ( 0.4285714 1.1902725 0.4289398), wk = 0.0136054 k( 88) = ( 0.4285714 1.1902725 -0.6434097), wk = 0.0068027 k( 89) = ( 0.4285714 -0.1543121 0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.1543121 0.2144699), wk = 0.0136054 k( 91) = ( 0.4285714 -0.1543121 0.4289398), wk = 0.0136054 k( 92) = ( 0.4285714 -0.1543121 -0.6434097), wk = 0.0068027 k( 93) = ( 0.4285714 0.0697853 -0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 0.0697853 0.2144699), wk = 0.0136054 k( 95) = ( 0.4285714 0.0697853 0.4289398), wk = 0.0136054 k( 96) = ( 0.4285714 0.0697853 -0.6434097), wk = 0.0068027 k( 97) = ( 0.4285714 0.2938827 -0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 0.2938827 0.2144699), wk = 0.0136054 k( 99) = ( 0.4285714 0.2938827 0.4289398), wk = 0.0136054 k( 100) = ( 0.4285714 0.2938827 -0.6434097), wk = 0.0068027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0068027 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0068027 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0068027 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0136054 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0068027 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0068027 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0136054 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0068027 k( 17) = ( 0.1428571 0.0000000 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.0000000 0.1666667), wk = 0.0136054 k( 19) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 0.0000000 -0.5000000), wk = 0.0068027 k( 21) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0068027 k( 22) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0136054 k( 23) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 24) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0068027 k( 25) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0068027 k( 26) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0136054 k( 27) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 k( 28) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0068027 k( 29) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0068027 k( 30) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0136054 k( 31) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 k( 32) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0068027 k( 33) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0068027 k( 34) = ( 0.1428571 -0.4285714 0.1666667), wk = 0.0136054 k( 35) = ( 0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 36) = ( 0.1428571 -0.4285714 -0.5000000), wk = 0.0068027 k( 37) = ( 0.1428571 -0.2857143 -0.0000000), wk = 0.0068027 k( 38) = ( 0.1428571 -0.2857143 0.1666667), wk = 0.0136054 k( 39) = ( 0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 40) = ( 0.1428571 -0.2857143 -0.5000000), wk = 0.0068027 k( 41) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0068027 k( 42) = ( 0.1428571 -0.1428571 0.1666667), wk = 0.0136054 k( 43) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 44) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0068027 k( 45) = ( 0.2857143 0.0000000 -0.0000000), wk = 0.0068027 k( 46) = ( 0.2857143 0.0000000 0.1666667), wk = 0.0136054 k( 47) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0136054 k( 48) = ( 0.2857143 0.0000000 -0.5000000), wk = 0.0068027 k( 49) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0068027 k( 50) = ( 0.2857143 0.1428571 0.1666667), wk = 0.0136054 k( 51) = ( 0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 52) = ( 0.2857143 0.1428571 -0.5000000), wk = 0.0068027 k( 53) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0068027 k( 54) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0136054 k( 55) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 56) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0068027 k( 57) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0068027 k( 58) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0136054 k( 59) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 k( 60) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0068027 k( 61) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0068027 k( 62) = ( 0.2857143 -0.4285714 0.1666667), wk = 0.0136054 k( 63) = ( 0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 64) = ( 0.2857143 -0.4285714 -0.5000000), wk = 0.0068027 k( 65) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0068027 k( 66) = ( 0.2857143 -0.2857143 0.1666667), wk = 0.0136054 k( 67) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 68) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0068027 k( 69) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.1428571 0.1666667), wk = 0.0136054 k( 71) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 72) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0068027 k( 73) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0068027 k( 74) = ( 0.4285714 0.0000000 0.1666667), wk = 0.0136054 k( 75) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0136054 k( 76) = ( 0.4285714 0.0000000 -0.5000000), wk = 0.0068027 k( 77) = ( 0.4285714 0.1428571 0.0000000), wk = 0.0068027 k( 78) = ( 0.4285714 0.1428571 0.1666667), wk = 0.0136054 k( 79) = ( 0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 80) = ( 0.4285714 0.1428571 -0.5000000), wk = 0.0068027 k( 81) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0068027 k( 82) = ( 0.4285714 0.2857143 0.1666667), wk = 0.0136054 k( 83) = ( 0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 84) = ( 0.4285714 0.2857143 -0.5000000), wk = 0.0068027 k( 85) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0068027 k( 86) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0136054 k( 87) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 88) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0068027 k( 89) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0068027 k( 90) = ( 0.4285714 -0.4285714 0.1666667), wk = 0.0136054 k( 91) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 92) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0068027 k( 93) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0068027 k( 94) = ( 0.4285714 -0.2857143 0.1666667), wk = 0.0136054 k( 95) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 96) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0068027 k( 97) = ( 0.4285714 -0.1428571 0.0000000), wk = 0.0068027 k( 98) = ( 0.4285714 -0.1428571 0.1666667), wk = 0.0136054 k( 99) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 100) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0068027 Dense grid: 102641 G-vectors FFT dimensions: ( 75, 75, 60) Smooth grid: 32197 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 180, 34) NL pseudopotentials 0.18 Mb ( 90, 128) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2140) G-vector shells 0.01 Mb ( 1098) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 180, 136) Each subspace H/S matrix 0.28 Mb ( 136, 136) Each matrix 0.13 Mb ( 128, 2, 34) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 25.98246, renormalised to 26.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 46.5 secs per-process dynamical memory: 53.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.86E-04, avg # of iterations = 2.5 total cpu time spent up to now is 76.4 secs total energy = -140.99239353 Ry Harris-Foulkes estimate = -141.08774547 Ry estimated scf accuracy < 0.23706039 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.12E-04, avg # of iterations = 2.0 total cpu time spent up to now is 90.3 secs total energy = -141.03477137 Ry Harris-Foulkes estimate = -141.04709198 Ry estimated scf accuracy < 0.04423265 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.0 total cpu time spent up to now is 103.6 secs total energy = -141.03777462 Ry Harris-Foulkes estimate = -141.04148623 Ry estimated scf accuracy < 0.01256076 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.83E-05, avg # of iterations = 2.6 total cpu time spent up to now is 118.3 secs total energy = -141.03898499 Ry Harris-Foulkes estimate = -141.04014650 Ry estimated scf accuracy < 0.00287328 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 4.8 total cpu time spent up to now is 141.8 secs total energy = -141.03989019 Ry Harris-Foulkes estimate = -141.04088069 Ry estimated scf accuracy < 0.00296364 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 2.0 total cpu time spent up to now is 154.9 secs total energy = -141.04038120 Ry Harris-Foulkes estimate = -141.04040389 Ry estimated scf accuracy < 0.00008148 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.13E-07, avg # of iterations = 4.9 total cpu time spent up to now is 179.7 secs total energy = -141.04047424 Ry Harris-Foulkes estimate = -141.04050214 Ry estimated scf accuracy < 0.00009223 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 1.4 total cpu time spent up to now is 191.6 secs total energy = -141.04047725 Ry Harris-Foulkes estimate = -141.04048277 Ry estimated scf accuracy < 0.00001787 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.87E-08, avg # of iterations = 4.3 total cpu time spent up to now is 213.5 secs total energy = -141.04048367 Ry Harris-Foulkes estimate = -141.04048747 Ry estimated scf accuracy < 0.00000908 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 2.0 total cpu time spent up to now is 228.3 secs total energy = -141.04048556 Ry Harris-Foulkes estimate = -141.04048549 Ry estimated scf accuracy < 0.00000083 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 4.2 total cpu time spent up to now is 247.7 secs total energy = -141.04048548 Ry Harris-Foulkes estimate = -141.04048589 Ry estimated scf accuracy < 0.00000102 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 2.2 total cpu time spent up to now is 262.5 secs total energy = -141.04048566 Ry Harris-Foulkes estimate = -141.04048566 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.13E-10, avg # of iterations = 5.1 total cpu time spent up to now is 287.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4021 PWs) bands (ev): 2.8614 2.8614 4.4266 4.4266 4.6336 4.6336 4.8119 4.8119 4.8900 4.8900 5.2631 5.2631 6.0627 6.0627 6.3824 6.3824 6.6600 6.6600 7.2585 7.2585 7.2989 7.2989 7.6027 7.6027 10.4494 10.4494 10.6304 10.6304 10.7786 10.7786 11.3887 11.3888 11.4476 11.4478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2145 ( 4037 PWs) bands (ev): 3.1678 3.1678 4.4543 4.4543 4.5737 4.5737 4.9217 4.9217 5.1845 5.1845 5.4639 5.4639 6.0181 6.0181 6.5527 6.5527 6.6952 6.6952 7.1168 7.1168 7.3121 7.3121 7.5331 7.5331 10.0497 10.0497 10.5250 10.5250 10.7422 10.7423 10.8601 10.8601 11.2174 11.2174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4289 ( 4048 PWs) bands (ev): 3.9564 3.9564 4.4814 4.4814 4.8908 4.8908 5.2010 5.2010 5.3259 5.3259 5.7260 5.7260 6.1198 6.1198 6.2756 6.2756 6.6764 6.6764 7.1874 7.1874 7.3890 7.3890 7.9959 7.9959 8.8377 8.8377 9.9341 9.9341 10.4060 10.4060 10.4942 10.4942 10.9976 10.9976 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6434 ( 4044 PWs) bands (ev): 4.5794 4.5794 4.5794 4.5794 5.2412 5.2412 5.2412 5.2412 5.3884 5.3884 5.3884 5.3884 6.2041 6.2041 6.2041 6.2041 7.0355 7.0355 7.0355 7.0355 7.4915 7.4915 7.4915 7.4915 9.4237 9.4237 9.4237 9.4237 10.1714 10.1714 10.1714 10.1714 10.8064 10.8064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2241-0.0000 ( 4042 PWs) bands (ev): 3.1595 3.1595 4.5571 4.5571 4.7205 4.7205 4.9281 4.9281 5.0167 5.0167 5.3895 5.3895 6.0309 6.0309 6.4317 6.4317 6.6512 6.6512 7.2582 7.2582 7.3405 7.3405 7.5657 7.5657 9.5090 9.5091 10.2196 10.2196 10.5639 10.5639 11.4381 11.4381 11.5374 11.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2241 0.2145 ( 4040 PWs) bands (ev): 3.4079 3.4079 4.5729 4.5729 4.7196 4.7196 5.0498 5.0498 5.1657 5.1657 5.5591 5.5591 6.0648 6.0648 6.4953 6.4953 6.6851 6.6851 7.0885 7.0885 7.3408 7.3408 7.6186 7.6186 9.6224 9.6224 9.9229 9.9229 10.3437 10.3437 11.0244 11.0244 11.3676 11.3677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2241 0.4289 ( 4040 PWs) bands (ev): 4.0301 4.0301 4.5372 4.5372 5.0210 5.0210 5.2591 5.2591 5.3678 5.3678 5.7355 5.7355 6.1432 6.1432 6.3061 6.3061 6.7046 6.7046 7.0506 7.0506 7.4519 7.4519 7.9038 7.9038 9.0030 9.0030 9.8367 9.8367 10.0045 10.0045 10.3620 10.3620 10.9800 10.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2241-0.6434 ( 4042 PWs) bands (ev): 4.5179 4.5179 4.5253 4.5253 5.2728 5.2728 5.2867 5.2867 5.4982 5.4982 5.5302 5.5302 6.2069 6.2069 6.2568 6.2568 6.9904 6.9904 7.0168 7.0168 7.4500 7.4500 7.4715 7.4715 9.4346 9.4346 9.5037 9.5037 10.1022 10.1022 10.1083 10.1083 10.7103 10.7107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4482-0.0000 ( 4033 PWs) bands (ev): 3.8419 3.8419 4.7443 4.7443 4.9277 4.9277 5.1822 5.1822 5.3476 5.3476 5.7561 5.7561 6.0594 6.0594 6.5311 6.5311 6.6215 6.6215 7.2005 7.2005 7.4096 7.4096 7.6285 7.6285 8.6208 8.6208 9.5956 9.5956 9.9116 9.9116 10.9878 10.9878 11.5385 11.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4482 0.2145 ( 4028 PWs) bands (ev): 3.9052 3.9052 4.7970 4.7970 4.9400 4.9400 5.1573 5.1573 5.4188 5.4188 5.8104 5.8104 6.2404 6.2404 6.4411 6.4411 6.7263 6.7263 7.0356 7.0356 7.3815 7.3815 7.7164 7.7164 8.8685 8.8685 9.4500 9.4500 9.9009 9.9009 10.7655 10.7655 11.1507 11.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4482 0.4289 ( 4023 PWs) bands (ev): 4.0981 4.0981 4.6328 4.6328 5.1039 5.1039 5.2863 5.2863 5.5424 5.5424 5.9307 5.9307 6.1992 6.1992 6.5223 6.5223 6.7919 6.7919 6.9211 6.9211 7.4371 7.4371 7.7088 7.7088 9.1636 9.1636 9.5897 9.5897 9.9714 9.9714 10.1206 10.1206 10.8932 10.8932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4482-0.6434 ( 4030 PWs) bands (ev): 4.3698 4.3698 4.3769 4.3769 5.2418 5.2418 5.2436 5.2436 5.7587 5.7587 5.8241 5.8241 6.3174 6.3174 6.4080 6.4080 6.9370 6.9370 7.0409 7.0409 7.3784 7.3784 7.3865 7.3865 9.4548 9.4548 9.5491 9.5491 10.3728 10.3729 10.3858 10.3858 10.5503 10.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6723-0.0000 ( 4024 PWs) bands (ev): 4.3087 4.3087 4.9120 4.9120 5.0131 5.0131 5.2536 5.2536 5.7318 5.7318 5.8786 5.8786 6.4464 6.4464 6.7182 6.7182 7.0129 7.0129 7.0908 7.0908 7.3920 7.3920 7.6500 7.6500 8.5311 8.5311 8.8570 8.8570 9.2570 9.2570 10.3500 10.3500 11.1670 11.1670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0682 0.0682 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6723 0.2145 ( 4021 PWs) bands (ev): 4.1808 4.1808 4.9506 4.9506 5.0315 5.0315 5.1555 5.1555 5.6469 5.6469 6.0456 6.0456 6.4623 6.4623 6.7543 6.7543 6.9991 6.9991 7.1267 7.1267 7.3699 7.3699 7.5491 7.5491 8.5396 8.5396 8.9244 8.9244 9.5843 9.5843 10.3887 10.3887 10.9747 10.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6723 0.4289 ( 4013 PWs) bands (ev): 4.0814 4.0814 4.6832 4.6832 5.0189 5.0189 5.2485 5.2485 5.6454 5.6454 6.1301 6.1301 6.2529 6.2529 6.6987 6.6987 6.9663 6.9663 7.0954 7.0954 7.3316 7.3316 7.7685 7.7685 9.1203 9.1203 9.4318 9.4318 9.6111 9.6111 10.4463 10.4463 10.9071 10.9071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6723-0.6434 ( 4012 PWs) bands (ev): 4.2629 4.2629 4.2659 4.2659 5.1312 5.1312 5.1357 5.1357 5.8771 5.8771 5.9112 5.9112 6.4343 6.4343 6.4728 6.4728 7.0378 7.0378 7.1059 7.1059 7.4472 7.4472 7.4561 7.4561 9.6679 9.6679 9.7633 9.7633 10.3021 10.3021 10.3619 10.3619 10.7250 10.7250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1727-0.0000 ( 4042 PWs) bands (ev): 3.1595 3.1595 4.5571 4.5571 4.7205 4.7205 4.9281 4.9281 5.0167 5.0167 5.3895 5.3895 6.0309 6.0309 6.4317 6.4317 6.6512 6.6512 7.2582 7.2582 7.3405 7.3405 7.5657 7.5657 9.5090 9.5091 10.2196 10.2196 10.5639 10.5639 11.4381 11.4381 11.5374 11.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1727 0.2145 ( 4040 PWs) bands (ev): 3.4079 3.4079 4.5729 4.5729 4.7196 4.7196 5.0498 5.0498 5.1657 5.1657 5.5591 5.5591 6.0648 6.0648 6.4953 6.4953 6.6851 6.6851 7.0885 7.0885 7.3408 7.3408 7.6186 7.6186 9.6224 9.6224 9.9229 9.9229 10.3437 10.3437 11.0244 11.0244 11.3677 11.3678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1727 0.4289 ( 4040 PWs) bands (ev): 4.0301 4.0301 4.5372 4.5372 5.0210 5.0210 5.2591 5.2591 5.3678 5.3678 5.7355 5.7355 6.1432 6.1432 6.3061 6.3061 6.7046 6.7046 7.0506 7.0506 7.4519 7.4519 7.9038 7.9038 9.0030 9.0030 9.8367 9.8367 10.0045 10.0045 10.3620 10.3620 10.9798 10.9803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1727-0.6434 ( 4042 PWs) bands (ev): 4.5179 4.5179 4.5253 4.5253 5.2728 5.2728 5.2867 5.2867 5.4982 5.4982 5.5302 5.5302 6.2069 6.2069 6.2568 6.2568 6.9904 6.9904 7.0168 7.0168 7.4500 7.4500 7.4715 7.4715 9.4346 9.4346 9.5037 9.5037 10.1022 10.1022 10.1083 10.1083 10.7102 10.7104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3968-0.0000 ( 4025 PWs) bands (ev): 3.7745 3.7745 4.7064 4.7064 4.9054 4.9054 5.2200 5.2200 5.3855 5.3855 5.7602 5.7602 6.1172 6.1172 6.5774 6.5774 6.6279 6.6279 7.2162 7.2162 7.3850 7.3850 7.6261 7.6261 8.3072 8.3072 9.5171 9.5171 10.0842 10.0842 10.9126 10.9126 11.6621 11.6622 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3968 0.2145 ( 4026 PWs) bands (ev): 3.8367 3.8367 4.7598 4.7598 4.9425 4.9425 5.2033 5.2033 5.4319 5.4319 5.8302 5.8302 6.2974 6.2974 6.4433 6.4433 6.7216 6.7216 7.0070 7.0070 7.3879 7.3879 7.7380 7.7380 8.6685 8.6685 9.3557 9.3557 9.8374 9.8374 11.0214 11.0214 11.1671 11.1671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3968 0.4289 ( 4039 PWs) bands (ev): 4.0290 4.0290 4.5979 4.5979 5.1572 5.1572 5.3228 5.3228 5.5278 5.5278 5.9457 5.9457 6.2409 6.2409 6.5012 6.5012 6.7870 6.7870 6.9277 6.9277 7.4578 7.4578 7.6987 7.6987 9.1481 9.1481 9.3900 9.3900 9.8259 9.8259 10.3076 10.3077 10.9538 10.9538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.3968-0.6434 ( 4048 PWs) bands (ev): 4.3099 4.3099 4.3185 4.3185 5.2763 5.2763 5.3436 5.3436 5.7248 5.7248 5.8196 5.8196 6.3575 6.3575 6.4179 6.4179 6.9524 6.9524 7.0796 7.0796 7.3301 7.3301 7.3622 7.3622 9.4008 9.4008 9.5805 9.5805 10.2940 10.2941 10.2981 10.2981 10.5850 10.5852 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6209-0.0000 ( 4037 PWs) bands (ev): 4.2792 4.2792 4.9213 4.9213 4.9508 4.9508 5.3127 5.3127 5.8198 5.8198 5.9065 5.9065 6.4272 6.4272 6.7512 6.7512 6.9116 6.9116 7.2414 7.2414 7.2855 7.2855 7.6797 7.6797 8.0984 8.0984 8.8174 8.8174 9.1186 9.1186 10.9649 10.9649 11.3551 11.3551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6209 0.2145 ( 4017 PWs) bands (ev): 4.1393 4.1393 4.8787 4.8787 5.0495 5.0495 5.2562 5.2562 5.6901 5.6901 6.0809 6.0809 6.4394 6.4394 6.7473 6.7473 7.0313 7.0313 7.1273 7.1273 7.3438 7.3438 7.6202 7.6202 8.1232 8.1232 8.6904 8.6904 9.8071 9.8071 10.4594 10.4594 11.3832 11.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6209 0.4289 ( 4012 PWs) bands (ev): 4.0202 4.0202 4.6289 4.6289 5.0754 5.0754 5.3367 5.3367 5.6560 5.6560 6.1482 6.1482 6.2792 6.2792 6.7454 6.7454 6.8967 6.8967 7.1359 7.1359 7.3201 7.3201 7.7641 7.7641 8.6983 8.6983 9.1700 9.1700 10.0604 10.0604 10.2874 10.2874 11.1266 11.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.6209-0.6434 ( 4010 PWs) bands (ev): 4.1983 4.1983 4.2005 4.2005 5.1710 5.1710 5.2623 5.2623 5.8781 5.8781 5.9124 5.9124 6.4584 6.4584 6.5818 6.5818 7.0691 7.0691 7.0825 7.0825 7.3597 7.3597 7.4149 7.4149 9.3127 9.3128 9.5083 9.5083 10.3664 10.3664 10.3957 10.3957 10.9257 10.9257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8450-0.0000 ( 4035 PWs) bands (ev): 4.3083 4.3083 4.9200 4.9200 5.0796 5.0796 5.2230 5.2230 5.6446 5.6446 5.9134 5.9134 6.4336 6.4336 6.6839 6.6839 6.9429 6.9429 7.1239 7.1239 7.5094 7.5094 7.8924 7.8924 8.5083 8.5083 8.7927 8.7927 9.4275 9.4275 9.9512 9.9512 11.4339 11.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8450 0.2145 ( 4019 PWs) bands (ev): 4.1972 4.1972 4.9193 4.9193 5.0381 5.0381 5.1901 5.1901 5.6183 5.6183 6.0265 6.0265 6.5279 6.5279 6.7407 6.7407 7.0138 7.0138 7.1326 7.1326 7.3858 7.3858 7.5411 7.5411 8.5990 8.5990 9.0099 9.0099 9.5892 9.5892 10.1558 10.1558 11.2115 11.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8450 0.4289 ( 4003 PWs) bands (ev): 4.1156 4.1156 4.6460 4.6460 5.0204 5.0204 5.2537 5.2537 5.6582 5.6582 6.1193 6.1193 6.2770 6.2770 6.7381 6.7381 6.9888 6.9888 7.0905 7.0905 7.3295 7.3295 7.7551 7.7551 8.7732 8.7732 9.5461 9.5461 9.8489 9.8489 10.6399 10.6399 10.8215 10.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.8450-0.6434 ( 4024 PWs) bands (ev): 4.2840 4.2840 4.2915 4.2915 5.0484 5.0484 5.1682 5.1682 5.8501 5.8501 5.9728 5.9728 6.3372 6.3372 6.5943 6.5943 7.0548 7.0548 7.1114 7.1114 7.4382 7.4382 7.4417 7.4417 9.4353 9.4353 9.5797 9.5797 10.4949 10.4950 10.5059 10.5059 10.8141 10.8141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4996 0.0000 ( 4014 PWs) bands (ev): 3.9791 3.9791 4.8253 4.8253 4.9837 4.9837 5.1095 5.1095 5.2989 5.2989 5.7430 5.7430 5.9566 5.9566 6.4766 6.4766 6.6128 6.6128 7.1697 7.1697 7.4143 7.4143 7.7494 7.7494 9.1716 9.1716 9.3940 9.3940 9.8862 9.8862 11.1227 11.1227 11.3867 11.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4996 0.2145 ( 4029 PWs) bands (ev): 4.0484 4.0484 4.8630 4.8630 4.9219 4.9219 5.1146 5.1146 5.3875 5.3875 5.7687 5.7687 6.1792 6.1792 6.4596 6.4596 6.7496 6.7496 7.0219 7.0219 7.3895 7.3895 7.7228 7.7228 9.0336 9.0336 9.7111 9.7111 9.8793 9.8793 10.6774 10.6774 11.0000 11.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4996 0.4289 ( 4023 PWs) bands (ev): 4.2447 4.2447 4.6772 4.6772 5.0150 5.0150 5.2334 5.2334 5.5781 5.5781 5.9272 5.9272 6.1433 6.1433 6.5545 6.5545 6.7712 6.7712 6.9702 6.9702 7.4197 7.4197 7.6988 7.6988 9.1119 9.1119 9.3630 9.3630 10.1477 10.1477 10.5186 10.5186 10.8549 10.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4996-0.6434 ( 4020 PWs) bands (ev): 4.4844 4.4844 4.4931 4.4931 5.0715 5.0715 5.1936 5.1936 5.8168 5.8168 5.8586 5.8586 6.2424 6.2424 6.4205 6.4205 6.9163 6.9163 6.9786 6.9786 7.4306 7.4306 7.4858 7.4858 9.1586 9.1586 9.2188 9.2188 10.6346 10.6347 10.6384 10.6384 10.8793 10.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.5493 0.5493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2755 0.0000 ( 4029 PWs) bands (ev): 3.3730 3.3730 4.6418 4.6418 4.8035 4.8035 4.8489 4.8489 4.9500 4.9500 5.3974 5.3974 5.8854 5.8854 6.4125 6.4125 6.6291 6.6291 7.1838 7.1838 7.3724 7.3724 7.5426 7.5426 9.6817 9.6817 10.3574 10.3574 10.4335 10.4335 11.3514 11.3514 11.6401 11.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2755 0.2145 ( 4033 PWs) bands (ev): 3.6101 3.6101 4.6309 4.6309 4.7864 4.7864 4.9845 4.9845 5.1409 5.1409 5.5602 5.5602 5.9467 5.9467 6.4324 6.4324 6.6783 6.6783 7.0490 7.0490 7.3491 7.3491 7.5971 7.5971 9.5096 9.5096 10.2116 10.2116 10.3441 10.3441 10.9059 10.9059 11.5365 11.5365 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2755 0.4289 ( 4036 PWs) bands (ev): 4.1999 4.1999 4.6052 4.6052 5.0554 5.0554 5.2082 5.2082 5.3500 5.3500 5.7512 5.7512 6.0612 6.0612 6.3172 6.3172 6.6547 6.6547 7.0528 7.0528 7.3517 7.3517 7.9690 7.9690 8.6203 8.6203 9.8743 9.8743 10.3054 10.3054 10.4777 10.4777 11.0460 11.0464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.2755-0.6434 ( 4032 PWs) bands (ev): 4.6314 4.6314 4.6323 4.6323 5.1870 5.1870 5.2680 5.2680 5.5487 5.5487 5.6157 5.6157 6.1713 6.1713 6.2135 6.2135 6.9537 6.9537 6.9711 6.9711 7.3871 7.3871 7.4607 7.4607 9.0946 9.0946 9.1376 9.1376 10.5473 10.5473 10.6188 10.6189 10.8098 10.8102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0514 0.0000 ( 4025 PWs) bands (ev): 2.9905 2.9905 4.4894 4.4894 4.6683 4.6683 4.7560 4.7560 4.8606 4.8606 5.2624 5.2624 5.9694 5.9694 6.3900 6.3900 6.6715 6.6715 7.1783 7.1783 7.3436 7.3436 7.5697 7.5697 10.4274 10.4274 10.5270 10.5270 10.6860 10.6860 11.5936 11.5937 11.6628 11.6629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0514 0.2145 ( 4032 PWs) bands (ev): 3.2900 3.2900 4.4866 4.4866 4.6359 4.6359 4.8755 4.8755 5.1564 5.1564 5.4650 5.4650 5.9471 5.9471 6.5432 6.5432 6.6773 6.6773 7.0765 7.0765 7.3170 7.3170 7.5197 7.5197 9.9310 9.9310 10.4250 10.4250 10.7430 10.7430 11.0295 11.0296 11.2179 11.2180 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0514 0.4289 ( 4045 PWs) bands (ev): 4.0562 4.0562 4.5261 4.5261 4.9480 4.9480 5.1595 5.1595 5.3055 5.3055 5.7431 5.7431 6.0735 6.0735 6.2628 6.2628 6.6427 6.6427 7.1424 7.1424 7.3773 7.3773 8.0182 8.0182 8.6260 8.6260 10.1255 10.1255 10.2528 10.2528 10.5946 10.5946 11.0113 11.0116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0514-0.6434 ( 4050 PWs) bands (ev): 4.6384 4.6384 4.6384 4.6384 5.2517 5.2517 5.2517 5.2517 5.4092 5.4092 5.4092 5.4092 6.1735 6.1735 6.1735 6.1735 7.0077 7.0077 7.0077 7.0077 7.4402 7.4402 7.4402 7.4402 9.3094 9.3094 9.3094 9.3094 10.3483 10.3483 10.3483 10.3484 10.8330 10.8330 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0016 0.0016 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3453-0.0000 ( 4033 PWs) bands (ev): 3.8419 3.8419 4.7443 4.7443 4.9277 4.9277 5.1822 5.1822 5.3476 5.3476 5.7561 5.7561 6.0594 6.0594 6.5311 6.5311 6.6215 6.6215 7.2005 7.2005 7.4096 7.4096 7.6285 7.6285 8.6208 8.6208 9.5956 9.5956 9.9116 9.9116 10.9878 10.9878 11.5385 11.5385 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3453 0.2145 ( 4028 PWs) bands (ev): 3.9052 3.9052 4.7970 4.7970 4.9400 4.9400 5.1573 5.1573 5.4188 5.4188 5.8104 5.8104 6.2404 6.2404 6.4411 6.4411 6.7263 6.7263 7.0356 7.0356 7.3815 7.3815 7.7164 7.7164 8.8685 8.8685 9.4500 9.4500 9.9009 9.9009 10.7655 10.7655 11.1507 11.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3453 0.4289 ( 4023 PWs) bands (ev): 4.0981 4.0981 4.6328 4.6328 5.1039 5.1039 5.2863 5.2863 5.5424 5.5424 5.9307 5.9307 6.1992 6.1992 6.5223 6.5223 6.7919 6.7919 6.9211 6.9211 7.4371 7.4371 7.7088 7.7088 9.1636 9.1636 9.5897 9.5897 9.9714 9.9715 10.1206 10.1206 10.8932 10.8933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9859 0.9859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3453-0.6434 ( 4030 PWs) bands (ev): 4.3698 4.3698 4.3769 4.3769 5.2418 5.2418 5.2436 5.2436 5.7587 5.7587 5.8241 5.8241 6.3174 6.3174 6.4080 6.4080 6.9370 6.9370 7.0409 7.0409 7.3784 7.3784 7.3865 7.3865 9.4548 9.4548 9.5491 9.5491 10.3728 10.3729 10.3858 10.3858 10.5503 10.5504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5694-0.0000 ( 4037 PWs) bands (ev): 4.2792 4.2792 4.9213 4.9213 4.9508 4.9508 5.3127 5.3127 5.8198 5.8198 5.9065 5.9065 6.4272 6.4272 6.7512 6.7512 6.9116 6.9116 7.2414 7.2414 7.2855 7.2855 7.6797 7.6797 8.0984 8.0984 8.8174 8.8174 9.1186 9.1186 10.9649 10.9649 11.3552 11.3552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5694 0.2145 ( 4017 PWs) bands (ev): 4.1393 4.1393 4.8787 4.8787 5.0495 5.0495 5.2562 5.2562 5.6901 5.6901 6.0809 6.0809 6.4394 6.4394 6.7473 6.7473 7.0313 7.0313 7.1273 7.1273 7.3438 7.3438 7.6202 7.6202 8.1232 8.1232 8.6904 8.6904 9.8071 9.8071 10.4594 10.4594 11.3832 11.3832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5694 0.4289 ( 4012 PWs) bands (ev): 4.0202 4.0202 4.6289 4.6289 5.0754 5.0754 5.3367 5.3367 5.6560 5.6560 6.1482 6.1482 6.2792 6.2792 6.7454 6.7454 6.8967 6.8967 7.1359 7.1359 7.3201 7.3201 7.7641 7.7641 8.6983 8.6983 9.1700 9.1700 10.0604 10.0604 10.2874 10.2874 11.1266 11.1266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.5694-0.6434 ( 4010 PWs) bands (ev): 4.1983 4.1983 4.2005 4.2005 5.1710 5.1710 5.2623 5.2623 5.8781 5.8781 5.9124 5.9124 6.4584 6.4584 6.5818 6.5818 7.0691 7.0691 7.0825 7.0825 7.3597 7.3597 7.4149 7.4149 9.3127 9.3128 9.5083 9.5083 10.3664 10.3664 10.3957 10.3957 10.9257 10.9258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7935-0.0000 ( 4026 PWs) bands (ev): 4.2944 4.2944 4.9312 4.9312 5.0956 5.0956 5.2343 5.2343 5.6211 5.6211 5.9400 5.9400 6.4096 6.4096 6.6642 6.6642 6.9269 6.9269 7.1437 7.1437 7.5662 7.5662 8.1991 8.1991 8.4478 8.4478 8.5147 8.5147 9.1671 9.1671 10.2225 10.2225 11.8418 11.8420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9820 0.9820 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7935 0.2145 ( 4035 PWs) bands (ev): 4.1907 4.1907 4.8778 4.8778 5.0521 5.0521 5.2420 5.2420 5.6174 5.6174 6.0272 6.0272 6.5931 6.5931 6.7050 6.7050 7.0720 7.0720 7.1116 7.1116 7.3864 7.3864 7.5482 7.5482 8.4117 8.4117 9.0317 9.0317 9.6148 9.6148 10.1551 10.1551 11.5314 11.5314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7935 0.4289 ( 4009 PWs) bands (ev): 4.1132 4.1132 4.6015 4.6015 5.0391 5.0391 5.2905 5.2905 5.6761 5.6761 6.1301 6.1301 6.3045 6.3045 6.7975 6.7975 6.9818 6.9818 7.1031 7.1031 7.3118 7.3118 7.7507 7.7507 8.4544 8.4544 9.4906 9.4906 10.0883 10.0883 10.5759 10.5759 11.0129 11.0129 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.7935-0.6434 ( 4016 PWs) bands (ev): 4.2709 4.2709 4.2769 4.2769 5.0455 5.0455 5.2092 5.2092 5.8416 5.8416 6.0062 6.0062 6.3295 6.3295 6.7014 6.7014 7.0899 7.0899 7.1089 7.1089 7.3803 7.3803 7.3976 7.3976 9.2046 9.2046 9.3695 9.3695 10.5590 10.5591 10.5986 10.5986 11.0349 11.0350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7748 0.7748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0176-0.0000 ( 4023 PWs) bands (ev): 4.0617 4.0617 4.8947 4.8947 4.9991 4.9991 5.0997 5.0997 5.3096 5.3096 5.7506 5.7506 5.8511 5.8511 6.4888 6.4888 6.6204 6.6204 7.1475 7.1475 7.3979 7.3979 7.8760 7.8760 8.9588 8.9588 9.7545 9.7545 9.8360 9.8360 10.8129 10.8129 11.8850 11.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0176 0.2145 ( 4024 PWs) bands (ev): 4.1385 4.1385 4.8566 4.8566 4.9516 4.9516 5.1263 5.1263 5.3829 5.3829 5.7349 5.7349 6.1721 6.1721 6.5243 6.5243 6.7767 6.7767 6.9429 6.9429 7.4130 7.4130 7.7524 7.7524 8.9121 8.9121 9.5499 9.5499 10.1426 10.1426 10.6451 10.6451 11.1851 11.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0176 0.4289 ( 4027 PWs) bands (ev): 4.3393 4.3393 4.6622 4.6622 5.0036 5.0036 5.2099 5.2099 5.6251 5.6251 5.9147 5.9147 6.1988 6.1988 6.5386 6.5386 6.7542 6.7542 7.0747 7.0747 7.4168 7.4168 7.6530 7.6530 8.8269 8.8269 9.0326 9.0326 10.4708 10.4708 10.7690 10.7690 11.0967 11.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 1.0176-0.6434 ( 4036 PWs) bands (ev): 4.5398 4.5398 4.5479 4.5479 4.9966 4.9966 5.1892 5.1892 5.8573 5.8573 5.9212 5.9212 6.2006 6.2006 6.4773 6.4773 6.9184 6.9184 6.9500 6.9500 7.4903 7.4903 7.5557 7.5557 8.7053 8.7053 8.8167 8.8167 10.8899 10.8899 10.9805 10.9805 11.3533 11.3534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3270 0.0000 ( 4020 PWs) bands (ev): 3.6571 3.6571 4.7277 4.7277 4.7690 4.7690 4.8701 4.8701 4.9705 4.9705 5.4260 5.4260 5.7373 5.7373 6.3720 6.3720 6.5808 6.5808 7.0887 7.0887 7.3246 7.3246 7.5440 7.5440 9.7350 9.7350 10.0561 10.0561 10.4619 10.4619 11.5640 11.5640 11.8262 11.8262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3270 0.2145 ( 4033 PWs) bands (ev): 3.8806 3.8806 4.6683 4.6683 4.8564 4.8564 4.9496 4.9496 5.1516 5.1516 5.5808 5.5808 5.8387 5.8387 6.3697 6.3697 6.6906 6.6906 6.9720 6.9720 7.2911 7.2911 7.5250 7.5250 9.3363 9.3363 9.9553 9.9553 10.5408 10.5408 11.1461 11.1461 11.7759 11.7760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3270 0.4289 ( 4021 PWs) bands (ev): 4.4269 4.4269 4.6751 4.6751 5.0448 5.0448 5.1666 5.1666 5.3895 5.3895 5.8074 5.8074 5.9715 5.9715 6.3916 6.3916 6.5905 6.5905 7.0215 7.0215 7.2832 7.2832 7.8824 7.8824 8.2943 8.2943 9.3907 9.3907 10.6256 10.6256 11.1007 11.1007 11.3040 11.3042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3270-0.6434 ( 4030 PWs) bands (ev): 4.7535 4.7535 4.7667 4.7667 5.0970 5.0970 5.2396 5.2396 5.6233 5.6233 5.7662 5.7662 6.1583 6.1583 6.1933 6.1933 6.9017 6.9017 6.9618 6.9618 7.3129 7.3129 7.4095 7.4095 8.5986 8.5986 8.7019 8.7019 10.9593 10.9593 10.9824 10.9824 11.3415 11.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1029-0.0000 ( 4028 PWs) bands (ev): 3.3104 3.3104 4.6104 4.6104 4.6192 4.6192 4.7473 4.7473 4.8579 4.8579 5.2944 5.2944 5.7790 5.7790 6.4003 6.4003 6.6931 6.6931 6.9959 6.9959 7.3430 7.3430 7.4930 7.4930 10.0288 10.0288 10.5575 10.5575 10.5820 10.5820 11.7464 11.7464 11.9290 11.9291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1029 0.2145 ( 4026 PWs) bands (ev): 3.5918 3.5918 4.5449 4.5449 4.7570 4.7570 4.8045 4.8045 5.1271 5.1271 5.4979 5.4979 5.7989 5.7989 6.5097 6.5097 6.6618 6.6618 6.9768 6.9768 7.2630 7.2630 7.4313 7.4313 9.5444 9.5444 10.2790 10.2790 10.7129 10.7129 11.3303 11.3303 11.5398 11.5399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1029 0.4289 ( 4039 PWs) bands (ev): 4.3031 4.3031 4.6211 4.6211 5.0333 5.0333 5.1082 5.1082 5.2872 5.2872 5.7930 5.7930 5.9922 5.9922 6.2740 6.2740 6.5684 6.5684 7.0448 7.0448 7.3356 7.3356 7.8171 7.8171 8.3508 8.3508 9.7919 9.7919 10.6361 10.6361 10.8913 10.8913 11.1235 11.1235 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1029-0.6434 ( 4032 PWs) bands (ev): 4.7733 4.7733 4.7733 4.7733 5.2130 5.2130 5.2130 5.2130 5.5462 5.5462 5.5462 5.5462 6.1253 6.1253 6.1253 6.1253 6.9469 6.9469 6.9469 6.9469 7.2927 7.2927 7.2927 7.2927 8.9797 8.9797 8.9797 8.9797 10.7663 10.7663 10.7665 10.7665 11.0445 11.0445 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1212-0.0000 ( 4029 PWs) bands (ev): 3.3730 3.3730 4.6418 4.6418 4.8035 4.8035 4.8489 4.8489 4.9500 4.9500 5.3974 5.3974 5.8854 5.8854 6.4125 6.4125 6.6291 6.6291 7.1838 7.1838 7.3724 7.3724 7.5426 7.5426 9.6817 9.6817 10.3574 10.3574 10.4335 10.4335 11.3514 11.3514 11.6401 11.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1212 0.2145 ( 4033 PWs) bands (ev): 3.6101 3.6101 4.6309 4.6309 4.7864 4.7864 4.9845 4.9845 5.1409 5.1409 5.5602 5.5602 5.9467 5.9467 6.4324 6.4324 6.6783 6.6783 7.0490 7.0490 7.3491 7.3491 7.5971 7.5971 9.5096 9.5096 10.2116 10.2116 10.3441 10.3441 10.9059 10.9059 11.5364 11.5364 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1212 0.4289 ( 4036 PWs) bands (ev): 4.1999 4.1999 4.6052 4.6052 5.0554 5.0554 5.2082 5.2082 5.3500 5.3500 5.7512 5.7512 6.0612 6.0612 6.3172 6.3172 6.6547 6.6547 7.0528 7.0528 7.3517 7.3517 7.9690 7.9690 8.6203 8.6203 9.8743 9.8743 10.3054 10.3054 10.4777 10.4777 11.0460 11.0462 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1212-0.6434 ( 4032 PWs) bands (ev): 4.6314 4.6314 4.6323 4.6323 5.1870 5.1870 5.2680 5.2680 5.5487 5.5487 5.6157 5.6157 6.1713 6.1713 6.2135 6.2135 6.9537 6.9537 6.9711 6.9711 7.3871 7.3871 7.4607 7.4607 9.0946 9.0946 9.1376 9.1376 10.5473 10.5473 10.6187 10.6187 10.8098 10.8099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5180-0.0000 ( 4024 PWs) bands (ev): 4.3087 4.3087 4.9120 4.9120 5.0131 5.0131 5.2536 5.2536 5.7318 5.7318 5.8786 5.8786 6.4464 6.4464 6.7182 6.7182 7.0129 7.0129 7.0908 7.0908 7.3920 7.3920 7.6500 7.6500 8.5311 8.5311 8.8570 8.8570 9.2570 9.2570 10.3500 10.3500 11.1670 11.1670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0682 0.0682 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5180 0.2145 ( 4021 PWs) bands (ev): 4.1808 4.1808 4.9506 4.9506 5.0315 5.0315 5.1555 5.1555 5.6469 5.6469 6.0456 6.0456 6.4623 6.4623 6.7543 6.7543 6.9991 6.9991 7.1267 7.1267 7.3699 7.3699 7.5491 7.5491 8.5396 8.5396 8.9244 8.9244 9.5843 9.5843 10.3887 10.3887 10.9747 10.9747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5180 0.4289 ( 4013 PWs) bands (ev): 4.0814 4.0814 4.6832 4.6832 5.0189 5.0189 5.2485 5.2485 5.6454 5.6454 6.1301 6.1301 6.2529 6.2529 6.6987 6.6987 6.9663 6.9663 7.0954 7.0954 7.3316 7.3316 7.7685 7.7685 9.1203 9.1203 9.4318 9.4318 9.6111 9.6111 10.4463 10.4463 10.9071 10.9071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.5180-0.6434 ( 4012 PWs) bands (ev): 4.2629 4.2629 4.2659 4.2659 5.1312 5.1312 5.1357 5.1357 5.8771 5.8771 5.9112 5.9112 6.4343 6.4343 6.4728 6.4728 7.0378 7.0378 7.1059 7.1059 7.4472 7.4472 7.4561 7.4561 9.6679 9.6679 9.7633 9.7633 10.3021 10.3022 10.3619 10.3619 10.7255 10.7290 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7421-0.0000 ( 4035 PWs) bands (ev): 4.3083 4.3083 4.9200 4.9200 5.0796 5.0796 5.2230 5.2230 5.6446 5.6446 5.9134 5.9134 6.4336 6.4336 6.6839 6.6839 6.9429 6.9429 7.1239 7.1239 7.5094 7.5094 7.8924 7.8924 8.5083 8.5083 8.7927 8.7927 9.4275 9.4275 9.9512 9.9512 11.4339 11.4339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7421 0.2145 ( 4019 PWs) bands (ev): 4.1972 4.1972 4.9193 4.9193 5.0381 5.0381 5.1901 5.1901 5.6183 5.6183 6.0265 6.0265 6.5279 6.5279 6.7407 6.7407 7.0138 7.0138 7.1326 7.1326 7.3858 7.3858 7.5411 7.5411 8.5990 8.5990 9.0099 9.0099 9.5892 9.5892 10.1558 10.1558 11.2115 11.2115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7421 0.4289 ( 4003 PWs) bands (ev): 4.1156 4.1156 4.6460 4.6460 5.0204 5.0204 5.2537 5.2537 5.6582 5.6582 6.1193 6.1193 6.2770 6.2770 6.7381 6.7381 6.9888 6.9888 7.0905 7.0905 7.3295 7.3295 7.7551 7.7551 8.7732 8.7732 9.5461 9.5461 9.8489 9.8489 10.6399 10.6399 10.8215 10.8215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.7421-0.6434 ( 4024 PWs) bands (ev): 4.2840 4.2840 4.2915 4.2915 5.0484 5.0484 5.1682 5.1682 5.8501 5.8501 5.9728 5.9728 6.3372 6.3372 6.5943 6.5943 7.0548 7.0548 7.1114 7.1114 7.4382 7.4382 7.4417 7.4417 9.4353 9.4353 9.5797 9.5797 10.4949 10.4950 10.5059 10.5059 10.8141 10.8141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.9662-0.0000 ( 4023 PWs) bands (ev): 4.0617 4.0617 4.8947 4.8947 4.9991 4.9991 5.0997 5.0997 5.3096 5.3096 5.7506 5.7506 5.8511 5.8511 6.4888 6.4888 6.6204 6.6204 7.1475 7.1475 7.3979 7.3979 7.8760 7.8760 8.9588 8.9588 9.7545 9.7545 9.8360 9.8360 10.8129 10.8129 11.8850 11.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.9662 0.2145 ( 4024 PWs) bands (ev): 4.1385 4.1385 4.8566 4.8566 4.9516 4.9516 5.1263 5.1263 5.3829 5.3829 5.7349 5.7349 6.1721 6.1721 6.5243 6.5243 6.7767 6.7767 6.9429 6.9429 7.4130 7.4130 7.7524 7.7524 8.9121 8.9121 9.5499 9.5499 10.1426 10.1426 10.6451 10.6451 11.1851 11.1851 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.9662 0.4289 ( 4027 PWs) bands (ev): 4.3393 4.3393 4.6622 4.6622 5.0036 5.0036 5.2099 5.2099 5.6251 5.6251 5.9147 5.9147 6.1988 6.1988 6.5386 6.5386 6.7542 6.7542 7.0747 7.0747 7.4168 7.4168 7.6530 7.6530 8.8269 8.8269 9.0326 9.0326 10.4708 10.4708 10.7690 10.7690 11.0967 11.0967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.9662-0.6434 ( 4036 PWs) bands (ev): 4.5398 4.5398 4.5479 4.5479 4.9966 4.9966 5.1892 5.1892 5.8573 5.8573 5.9212 5.9212 6.2006 6.2006 6.4773 6.4773 6.9184 6.9184 6.9500 6.9500 7.4903 7.4903 7.5557 7.5557 8.7053 8.7053 8.8167 8.8167 10.8899 10.8899 10.9805 10.9805 11.3533 11.3533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1903-0.0000 ( 4018 PWs) bands (ev): 3.7822 3.7822 4.7131 4.7131 4.7932 4.7932 4.9023 4.9023 5.0169 5.0169 5.4418 5.4418 5.6783 5.6783 6.3414 6.3414 6.5502 6.5502 7.0416 7.0416 7.2794 7.2794 7.5476 7.5476 9.6886 9.6886 9.8967 9.8967 10.4855 10.4855 11.5930 11.5930 11.8704 11.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1903 0.2145 ( 4021 PWs) bands (ev): 4.0006 4.0006 4.6692 4.6692 4.8902 4.8902 4.9680 4.9680 5.1627 5.1627 5.5971 5.5971 5.8066 5.8066 6.3534 6.3534 6.7077 6.7077 6.9131 6.9131 7.2082 7.2082 7.4945 7.4945 9.3430 9.3430 9.6820 9.6820 10.5807 10.5807 11.4571 11.4571 11.6665 11.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1903 0.4289 ( 4017 PWs) bands (ev): 4.5272 4.5272 4.6981 4.6981 5.0390 5.0390 5.1511 5.1511 5.4278 5.4278 5.8329 5.8329 5.9602 5.9602 6.4571 6.4571 6.5625 6.5625 6.9898 6.9898 7.2718 7.2718 7.6502 7.6502 8.3456 8.3456 9.0992 9.0992 10.7394 10.7394 11.3912 11.3912 11.7214 11.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 1.1903-0.6434 ( 4042 PWs) bands (ev): 4.7970 4.7970 4.8202 4.8202 5.0703 5.0703 5.2210 5.2210 5.6760 5.6760 5.8307 5.8307 6.1722 6.1722 6.2181 6.2181 6.8942 6.8942 6.9741 6.9741 7.2671 7.2671 7.3538 7.3538 8.3598 8.3598 8.4941 8.4941 11.1222 11.1222 11.1616 11.1616 11.8474 11.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1543 0.0000 ( 4060 PWs) bands (ev): 3.5957 3.5957 4.5960 4.5960 4.6705 4.6705 4.7065 4.7065 4.9641 4.9641 5.3630 5.3630 5.6396 5.6396 6.4074 6.4074 6.6942 6.6942 6.7679 6.7679 7.2982 7.2982 7.4233 7.4233 9.7356 9.7356 10.4136 10.4136 10.5532 10.5532 11.6505 11.6505 11.8560 11.8560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1543 0.2145 ( 4026 PWs) bands (ev): 3.8573 3.8573 4.5733 4.5733 4.7873 4.7873 4.8402 4.8402 5.1551 5.1551 5.5558 5.5558 5.7064 5.7064 6.4748 6.4748 6.6726 6.6726 6.8214 6.8214 7.1139 7.1139 7.3408 7.3408 9.4423 9.4423 9.8497 9.8497 10.7359 10.7359 11.7131 11.7131 12.0540 12.0542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1543 0.4289 ( 4018 PWs) bands (ev): 4.5212 4.5212 4.6827 4.6827 5.0176 5.0176 5.1181 5.1181 5.3602 5.3602 5.8020 5.8020 6.0088 6.0088 6.3779 6.3779 6.5274 6.5274 6.9280 6.9280 7.1793 7.1793 7.3616 7.3616 8.5424 8.5424 9.2489 9.2489 11.0351 11.0351 11.1952 11.1952 11.4707 11.4707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1170 0.1170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1543-0.6434 ( 4022 PWs) bands (ev): 4.8816 4.8816 4.8816 4.8816 5.1643 5.1643 5.1643 5.1643 5.7069 5.7069 5.7069 5.7069 6.1404 6.1404 6.1404 6.1404 6.8722 6.8722 6.8722 6.8722 7.1251 7.1251 7.1251 7.1251 8.6938 8.6938 8.6938 8.6938 11.1427 11.1427 11.1435 11.1440 11.3233 11.3233 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0698-0.0000 ( 4020 PWs) bands (ev): 3.6571 3.6571 4.7277 4.7277 4.7690 4.7690 4.8701 4.8701 4.9705 4.9705 5.4260 5.4260 5.7373 5.7373 6.3720 6.3720 6.5808 6.5808 7.0887 7.0887 7.3246 7.3246 7.5440 7.5440 9.7350 9.7350 10.0561 10.0561 10.4619 10.4619 11.5640 11.5640 11.8262 11.8262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0698 0.2145 ( 4033 PWs) bands (ev): 3.8806 3.8806 4.6683 4.6683 4.8564 4.8564 4.9496 4.9496 5.1516 5.1516 5.5808 5.5808 5.8387 5.8387 6.3697 6.3697 6.6906 6.6906 6.9720 6.9720 7.2911 7.2911 7.5250 7.5250 9.3363 9.3363 9.9553 9.9553 10.5408 10.5408 11.1461 11.1461 11.7759 11.7759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0698 0.4289 ( 4021 PWs) bands (ev): 4.4269 4.4269 4.6751 4.6751 5.0448 5.0448 5.1666 5.1666 5.3895 5.3895 5.8074 5.8074 5.9715 5.9715 6.3916 6.3916 6.5905 6.5905 7.0215 7.0215 7.2832 7.2832 7.8824 7.8824 8.2943 8.2943 9.3907 9.3907 10.6256 10.6256 11.1007 11.1007 11.3041 11.3041 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0698-0.6434 ( 4030 PWs) bands (ev): 4.7535 4.7535 4.7667 4.7667 5.0970 5.0970 5.2396 5.2396 5.6233 5.6233 5.7662 5.7662 6.1583 6.1583 6.1933 6.1933 6.9017 6.9017 6.9618 6.9618 7.3129 7.3129 7.4095 7.4095 8.5986 8.5986 8.7019 8.7019 10.9593 10.9593 10.9824 10.9824 11.3415 11.3416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2939-0.0000 ( 4014 PWs) bands (ev): 3.9791 3.9791 4.8253 4.8253 4.9837 4.9837 5.1095 5.1095 5.2989 5.2989 5.7430 5.7430 5.9566 5.9566 6.4766 6.4766 6.6128 6.6128 7.1697 7.1697 7.4143 7.4143 7.7494 7.7494 9.1716 9.1716 9.3940 9.3940 9.8862 9.8862 11.1227 11.1227 11.3867 11.3867 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9751 0.9751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2939 0.2145 ( 4029 PWs) bands (ev): 4.0484 4.0484 4.8630 4.8630 4.9219 4.9219 5.1146 5.1146 5.3875 5.3875 5.7687 5.7687 6.1792 6.1792 6.4596 6.4596 6.7496 6.7496 7.0219 7.0219 7.3895 7.3895 7.7228 7.7228 9.0336 9.0336 9.7111 9.7111 9.8793 9.8793 10.6774 10.6774 11.0000 11.0000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2939 0.4289 ( 4023 PWs) bands (ev): 4.2447 4.2447 4.6772 4.6772 5.0150 5.0150 5.2334 5.2334 5.5781 5.5781 5.9272 5.9272 6.1433 6.1433 6.5545 6.5545 6.7712 6.7712 6.9702 6.9702 7.4197 7.4197 7.6988 7.6988 9.1119 9.1119 9.3630 9.3630 10.1477 10.1477 10.5186 10.5186 10.8549 10.8549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2939-0.6434 ( 4020 PWs) bands (ev): 4.4844 4.4844 4.4931 4.4931 5.0715 5.0715 5.1936 5.1936 5.8168 5.8168 5.8586 5.8586 6.2424 6.2424 6.4205 6.4205 6.9163 6.9163 6.9786 6.9786 7.4306 7.4306 7.4858 7.4858 9.1586 9.1586 9.2188 9.2188 10.6346 10.6347 10.6384 10.6384 10.8794 10.8794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9902 0.9902 0.5493 0.5493 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.2215 ev ! total energy = -141.04048570 Ry Harris-Foulkes estimate = -141.04048571 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -19.42154044 Ry hartree contribution = 31.79003342 Ry xc contribution = -55.58155978 Ry ewald contribution = -97.82735804 Ry smearing contrib. (-TS) = -0.00006087 Ry convergence has been achieved in 13 iterations Writing output data file LaPt.save init_run : 13.68s CPU 24.96s WALL ( 1 calls) electrons : 237.29s CPU 240.94s WALL ( 1 calls) Called by init_run: wfcinit : 8.66s CPU 9.69s WALL ( 1 calls) potinit : 0.42s CPU 1.63s WALL ( 1 calls) Called by electrons: c_bands : 202.75s CPU 204.47s WALL ( 14 calls) sum_band : 30.93s CPU 31.40s WALL ( 14 calls) v_of_rho : 0.42s CPU 1.06s WALL ( 14 calls) v_h : 0.02s CPU 0.03s WALL ( 14 calls) v_xc : 0.40s CPU 0.65s WALL ( 14 calls) newd : 3.10s CPU 3.32s WALL ( 14 calls) mix_rho : 0.46s CPU 1.15s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.74s WALL ( 2900 calls) cegterg : 191.85s CPU 193.28s WALL ( 1400 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.86s WALL ( 1400 calls) addusdens : 0.96s CPU 0.97s WALL ( 14 calls) Called by *egterg: h_psi : 132.32s CPU 135.75s WALL ( 5694 calls) s_psi : 8.98s CPU 9.11s WALL ( 5694 calls) g_psi : 0.18s CPU 0.25s WALL ( 4194 calls) cdiaghg : 30.15s CPU 29.66s WALL ( 5494 calls) cegterg:over : 12.40s CPU 11.03s WALL ( 4194 calls) cegterg:upda : 1.33s CPU 2.68s WALL ( 4194 calls) cegterg:last : 0.96s CPU 1.58s WALL ( 1620 calls) Called by h_psi: h_psi:vloc : 107.31s CPU 109.70s WALL ( 5694 calls) h_psi:vnl : 24.88s CPU 25.73s WALL ( 5694 calls) add_vuspsi : 7.91s CPU 10.05s WALL ( 5694 calls) General routines calbec : 22.29s CPU 20.41s WALL ( 7094 calls) fft : 0.84s CPU 1.62s WALL ( 428 calls) ffts : 0.05s CPU 0.15s WALL ( 112 calls) fftw : 116.34s CPU 116.43s WALL ( 676588 calls) interpolate : 0.21s CPU 0.31s WALL ( 112 calls) Parallel routines fft_scatter : 71.70s CPU 72.06s WALL ( 677128 calls) PWSCF : 4m21.82s CPU 5m 6.34s WALL This run was terminated on: 11:12:14 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=