Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:18: 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 38 24 7 2624 1284 203 Max 39 25 8 2631 1302 210 Sum 1393 869 255 94621 46581 7401 bravais-lattice index = 14 lattice parameter (alat) = 7.0373 a.u. unit-cell volume = 975.0530 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 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)= 7.037340 celldm(2)= 1.104726 celldm(3)= 2.532492 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.104726 0.000000 ) a(3) = ( 0.000000 0.000000 2.532492 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.905202 -0.000000 ) b(3) = ( 0.000000 0.000000 0.394868 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) I 7.00 126.90450 I( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops., with inversion, found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 85 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0059524 k( 2) = ( 0.0000000 0.0000000 0.1316227), wk = 0.0119048 k( 3) = ( 0.0000000 0.1293145 -0.0000000), wk = 0.0119048 k( 4) = ( 0.0000000 0.1293145 0.1316227), wk = 0.0119048 k( 5) = ( 0.0000000 0.2586291 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 0.2586291 0.1316227), wk = 0.0119048 k( 7) = ( 0.0000000 0.3879436 -0.0000000), wk = 0.0119048 k( 8) = ( 0.0000000 0.3879436 0.1316227), wk = 0.0119048 k( 9) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0119048 k( 10) = ( 0.1250000 -0.0000000 0.1316227), wk = 0.0119048 k( 11) = ( 0.1250000 0.1293145 -0.0000000), wk = 0.0119048 k( 12) = ( 0.1250000 0.1293145 0.1316227), wk = 0.0119048 k( 13) = ( 0.1250000 0.2586291 -0.0000000), wk = 0.0119048 k( 14) = ( 0.1250000 0.2586291 0.1316227), wk = 0.0119048 k( 15) = ( 0.1250000 0.3879436 -0.0000000), wk = 0.0119048 k( 16) = ( 0.1250000 0.3879436 0.1316227), wk = 0.0119048 k( 17) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0119048 k( 18) = ( 0.2500000 -0.0000000 0.1316227), wk = 0.0119048 k( 19) = ( 0.2500000 0.1293145 -0.0000000), wk = 0.0119048 k( 20) = ( 0.2500000 0.1293145 0.1316227), wk = 0.0119048 k( 21) = ( 0.2500000 0.2586291 -0.0000000), wk = 0.0119048 k( 22) = ( 0.2500000 0.2586291 0.1316227), wk = 0.0119048 k( 23) = ( 0.2500000 0.3879436 -0.0000000), wk = 0.0119048 k( 24) = ( 0.2500000 0.3879436 0.1316227), wk = 0.0119048 k( 25) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0119048 k( 26) = ( 0.3750000 -0.0000000 0.1316227), wk = 0.0119048 k( 27) = ( 0.3750000 0.1293145 -0.0000000), wk = 0.0119048 k( 28) = ( 0.3750000 0.1293145 0.1316227), wk = 0.0119048 k( 29) = ( 0.3750000 0.2586291 -0.0000000), wk = 0.0119048 k( 30) = ( 0.3750000 0.2586291 0.1316227), wk = 0.0119048 k( 31) = ( 0.3750000 0.3879436 -0.0000000), wk = 0.0119048 k( 32) = ( 0.3750000 0.3879436 0.1316227), wk = 0.0119048 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0059524 k( 34) = ( -0.5000000 0.0000000 0.1316227), wk = 0.0119048 k( 35) = ( -0.5000000 0.1293145 0.0000000), wk = 0.0119048 k( 36) = ( -0.5000000 0.1293145 0.1316227), wk = 0.0119048 k( 37) = ( -0.5000000 0.2586291 0.0000000), wk = 0.0119048 k( 38) = ( -0.5000000 0.2586291 0.1316227), wk = 0.0119048 k( 39) = ( -0.5000000 0.3879436 0.0000000), wk = 0.0119048 k( 40) = ( -0.5000000 0.3879436 0.1316227), wk = 0.0119048 k( 41) = ( 0.0000000 0.1293145 -0.1316227), wk = 0.0119048 k( 42) = ( 0.0000000 0.2586291 -0.1316227), wk = 0.0119048 k( 43) = ( 0.0000000 0.3879436 -0.1316227), wk = 0.0119048 k( 44) = ( 0.1250000 -0.0000000 -0.1316227), wk = 0.0119048 k( 45) = ( -0.1250000 0.1293145 -0.0000000), wk = 0.0119048 k( 46) = ( -0.1250000 0.1293145 -0.1316227), wk = 0.0119048 k( 47) = ( 0.1250000 -0.1293145 -0.1316227), wk = 0.0119048 k( 48) = ( -0.1250000 -0.1293145 0.1316227), wk = 0.0119048 k( 49) = ( -0.1250000 0.2586291 -0.0000000), wk = 0.0119048 k( 50) = ( -0.1250000 0.2586291 -0.1316227), wk = 0.0119048 k( 51) = ( 0.1250000 -0.2586291 -0.1316227), wk = 0.0119048 k( 52) = ( -0.1250000 -0.2586291 0.1316227), wk = 0.0119048 k( 53) = ( -0.1250000 0.3879436 -0.0000000), wk = 0.0119048 k( 54) = ( -0.1250000 0.3879436 -0.1316227), wk = 0.0119048 k( 55) = ( 0.1250000 -0.3879436 -0.1316227), wk = 0.0119048 k( 56) = ( -0.1250000 -0.3879436 0.1316227), wk = 0.0119048 k( 57) = ( 0.2500000 -0.0000000 -0.1316227), wk = 0.0119048 k( 58) = ( -0.2500000 0.1293145 0.0000000), wk = 0.0119048 k( 59) = ( -0.2500000 0.1293145 -0.1316227), wk = 0.0119048 k( 60) = ( 0.2500000 -0.1293145 -0.1316227), wk = 0.0119048 k( 61) = ( -0.2500000 -0.1293145 0.1316227), wk = 0.0119048 k( 62) = ( -0.2500000 0.2586291 -0.0000000), wk = 0.0119048 k( 63) = ( -0.2500000 0.2586291 -0.1316227), wk = 0.0119048 k( 64) = ( 0.2500000 -0.2586291 -0.1316227), wk = 0.0119048 k( 65) = ( -0.2500000 -0.2586291 0.1316227), wk = 0.0119048 k( 66) = ( -0.2500000 0.3879436 -0.0000000), wk = 0.0119048 k( 67) = ( -0.2500000 0.3879436 -0.1316227), wk = 0.0119048 k( 68) = ( 0.2500000 -0.3879436 -0.1316227), wk = 0.0119048 k( 69) = ( -0.2500000 -0.3879436 0.1316227), wk = 0.0119048 k( 70) = ( 0.3750000 -0.0000000 -0.1316227), wk = 0.0119048 k( 71) = ( -0.3750000 0.1293145 0.0000000), wk = 0.0119048 k( 72) = ( -0.3750000 0.1293145 -0.1316227), wk = 0.0119048 k( 73) = ( 0.3750000 -0.1293145 -0.1316227), wk = 0.0119048 k( 74) = ( -0.3750000 -0.1293145 0.1316227), wk = 0.0119048 k( 75) = ( -0.3750000 0.2586291 0.0000000), wk = 0.0119048 k( 76) = ( -0.3750000 0.2586291 -0.1316227), wk = 0.0119048 k( 77) = ( 0.3750000 -0.2586291 -0.1316227), wk = 0.0119048 k( 78) = ( -0.3750000 -0.2586291 0.1316227), wk = 0.0119048 k( 79) = ( -0.3750000 0.3879436 -0.0000000), wk = 0.0119048 k( 80) = ( -0.3750000 0.3879436 -0.1316227), wk = 0.0119048 k( 81) = ( 0.3750000 -0.3879436 -0.1316227), wk = 0.0119048 k( 82) = ( -0.3750000 -0.3879436 0.1316227), wk = 0.0119048 k( 83) = ( 0.5000000 0.1293145 -0.1316227), wk = 0.0119048 k( 84) = ( 0.5000000 0.2586291 -0.1316227), wk = 0.0119048 k( 85) = ( 0.5000000 0.3879436 -0.1316227), wk = 0.0119048 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0059524 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0119048 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0119048 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0119048 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0119048 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0119048 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0119048 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0119048 k( 9) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0119048 k( 10) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0119048 k( 11) = ( 0.1250000 0.1428571 0.0000000), wk = 0.0119048 k( 12) = ( 0.1250000 0.1428571 0.3333333), wk = 0.0119048 k( 13) = ( 0.1250000 0.2857143 -0.0000000), wk = 0.0119048 k( 14) = ( 0.1250000 0.2857143 0.3333333), wk = 0.0119048 k( 15) = ( 0.1250000 0.4285714 0.0000000), wk = 0.0119048 k( 16) = ( 0.1250000 0.4285714 0.3333333), wk = 0.0119048 k( 17) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0119048 k( 18) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0119048 k( 19) = ( 0.2500000 0.1428571 0.0000000), wk = 0.0119048 k( 20) = ( 0.2500000 0.1428571 0.3333333), wk = 0.0119048 k( 21) = ( 0.2500000 0.2857143 0.0000000), wk = 0.0119048 k( 22) = ( 0.2500000 0.2857143 0.3333333), wk = 0.0119048 k( 23) = ( 0.2500000 0.4285714 -0.0000000), wk = 0.0119048 k( 24) = ( 0.2500000 0.4285714 0.3333333), wk = 0.0119048 k( 25) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0119048 k( 26) = ( 0.3750000 0.0000000 0.3333333), wk = 0.0119048 k( 27) = ( 0.3750000 0.1428571 0.0000000), wk = 0.0119048 k( 28) = ( 0.3750000 0.1428571 0.3333333), wk = 0.0119048 k( 29) = ( 0.3750000 0.2857143 -0.0000000), wk = 0.0119048 k( 30) = ( 0.3750000 0.2857143 0.3333333), wk = 0.0119048 k( 31) = ( 0.3750000 0.4285714 0.0000000), wk = 0.0119048 k( 32) = ( 0.3750000 0.4285714 0.3333333), wk = 0.0119048 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0059524 k( 34) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0119048 k( 35) = ( -0.5000000 0.1428571 0.0000000), wk = 0.0119048 k( 36) = ( -0.5000000 0.1428571 0.3333333), wk = 0.0119048 k( 37) = ( -0.5000000 0.2857143 0.0000000), wk = 0.0119048 k( 38) = ( -0.5000000 0.2857143 0.3333333), wk = 0.0119048 k( 39) = ( -0.5000000 0.4285714 0.0000000), wk = 0.0119048 k( 40) = ( -0.5000000 0.4285714 0.3333333), wk = 0.0119048 k( 41) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0119048 k( 42) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0119048 k( 43) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0119048 k( 44) = ( 0.1250000 0.0000000 -0.3333333), wk = 0.0119048 k( 45) = ( -0.1250000 0.1428571 -0.0000000), wk = 0.0119048 k( 46) = ( -0.1250000 0.1428571 -0.3333333), wk = 0.0119048 k( 47) = ( 0.1250000 -0.1428571 -0.3333333), wk = 0.0119048 k( 48) = ( -0.1250000 -0.1428571 0.3333333), wk = 0.0119048 k( 49) = ( -0.1250000 0.2857143 0.0000000), wk = 0.0119048 k( 50) = ( -0.1250000 0.2857143 -0.3333333), wk = 0.0119048 k( 51) = ( 0.1250000 -0.2857143 -0.3333333), wk = 0.0119048 k( 52) = ( -0.1250000 -0.2857143 0.3333333), wk = 0.0119048 k( 53) = ( -0.1250000 0.4285714 0.0000000), wk = 0.0119048 k( 54) = ( -0.1250000 0.4285714 -0.3333333), wk = 0.0119048 k( 55) = ( 0.1250000 -0.4285714 -0.3333333), wk = 0.0119048 k( 56) = ( -0.1250000 -0.4285714 0.3333333), wk = 0.0119048 k( 57) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0119048 k( 58) = ( -0.2500000 0.1428571 0.0000000), wk = 0.0119048 k( 59) = ( -0.2500000 0.1428571 -0.3333333), wk = 0.0119048 k( 60) = ( 0.2500000 -0.1428571 -0.3333333), wk = 0.0119048 k( 61) = ( -0.2500000 -0.1428571 0.3333333), wk = 0.0119048 k( 62) = ( -0.2500000 0.2857143 -0.0000000), wk = 0.0119048 k( 63) = ( -0.2500000 0.2857143 -0.3333333), wk = 0.0119048 k( 64) = ( 0.2500000 -0.2857143 -0.3333333), wk = 0.0119048 k( 65) = ( -0.2500000 -0.2857143 0.3333333), wk = 0.0119048 k( 66) = ( -0.2500000 0.4285714 -0.0000000), wk = 0.0119048 k( 67) = ( -0.2500000 0.4285714 -0.3333333), wk = 0.0119048 k( 68) = ( 0.2500000 -0.4285714 -0.3333333), wk = 0.0119048 k( 69) = ( -0.2500000 -0.4285714 0.3333333), wk = 0.0119048 k( 70) = ( 0.3750000 0.0000000 -0.3333333), wk = 0.0119048 k( 71) = ( -0.3750000 0.1428571 0.0000000), wk = 0.0119048 k( 72) = ( -0.3750000 0.1428571 -0.3333333), wk = 0.0119048 k( 73) = ( 0.3750000 -0.1428571 -0.3333333), wk = 0.0119048 k( 74) = ( -0.3750000 -0.1428571 0.3333333), wk = 0.0119048 k( 75) = ( -0.3750000 0.2857143 0.0000000), wk = 0.0119048 k( 76) = ( -0.3750000 0.2857143 -0.3333333), wk = 0.0119048 k( 77) = ( 0.3750000 -0.2857143 -0.3333333), wk = 0.0119048 k( 78) = ( -0.3750000 -0.2857143 0.3333333), wk = 0.0119048 k( 79) = ( -0.3750000 0.4285714 0.0000000), wk = 0.0119048 k( 80) = ( -0.3750000 0.4285714 -0.3333333), wk = 0.0119048 k( 81) = ( 0.3750000 -0.4285714 -0.3333333), wk = 0.0119048 k( 82) = ( -0.3750000 -0.4285714 0.3333333), wk = 0.0119048 k( 83) = ( 0.5000000 0.1428571 -0.3333333), wk = 0.0119048 k( 84) = ( 0.5000000 0.2857143 -0.3333333), wk = 0.0119048 k( 85) = ( 0.5000000 0.4285714 -0.3333333), wk = 0.0119048 Dense grid: 94621 G-vectors FFT dimensions: ( 45, 45, 108) Smooth grid: 46581 G-vectors FFT dimensions: ( 32, 36, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 352, 40) NL pseudopotentials 0.34 Mb ( 176, 128) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2631) G-vector shells 0.01 Mb ( 1304) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 352, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.16 Mb ( 128, 2, 40) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 31.99550, renormalised to 32.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 14.3 secs total energy = -126.42365283 Ry Harris-Foulkes estimate = -128.28140291 Ry estimated scf accuracy < 2.33132163 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 4.4 total cpu time spent up to now is 25.0 secs total energy = -125.37659037 Ry Harris-Foulkes estimate = -129.85465135 Ry estimated scf accuracy < 13.22012444 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-03, avg # of iterations = 4.6 total cpu time spent up to now is 36.1 secs total energy = -127.65366636 Ry Harris-Foulkes estimate = -127.85353670 Ry estimated scf accuracy < 0.81312132 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-03, avg # of iterations = 2.0 total cpu time spent up to now is 42.2 secs total energy = -127.74094710 Ry Harris-Foulkes estimate = -127.75272797 Ry estimated scf accuracy < 0.06964699 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 2.9 total cpu time spent up to now is 48.9 secs total energy = -127.73426069 Ry Harris-Foulkes estimate = -127.74800977 Ry estimated scf accuracy < 0.04373123 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 2.2 total cpu time spent up to now is 55.2 secs total energy = -127.73585557 Ry Harris-Foulkes estimate = -127.73886847 Ry estimated scf accuracy < 0.00689982 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 5.2 total cpu time spent up to now is 66.8 secs total energy = -127.73856590 Ry Harris-Foulkes estimate = -127.73922045 Ry estimated scf accuracy < 0.00363242 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 72.2 secs total energy = -127.73774275 Ry Harris-Foulkes estimate = -127.73865503 Ry estimated scf accuracy < 0.00188685 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-06, avg # of iterations = 3.4 total cpu time spent up to now is 80.4 secs total energy = -127.73830833 Ry Harris-Foulkes estimate = -127.73838885 Ry estimated scf accuracy < 0.00030961 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.68E-07, avg # of iterations = 2.1 total cpu time spent up to now is 86.6 secs total energy = -127.73831438 Ry Harris-Foulkes estimate = -127.73833561 Ry estimated scf accuracy < 0.00008393 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-07, avg # of iterations = 3.1 total cpu time spent up to now is 93.6 secs total energy = -127.73832563 Ry Harris-Foulkes estimate = -127.73832891 Ry estimated scf accuracy < 0.00000583 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-08, avg # of iterations = 4.2 total cpu time spent up to now is 103.7 secs total energy = -127.73832864 Ry Harris-Foulkes estimate = -127.73832953 Ry estimated scf accuracy < 0.00000286 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.93E-09, avg # of iterations = 1.9 total cpu time spent up to now is 109.6 secs total energy = -127.73832876 Ry Harris-Foulkes estimate = -127.73832888 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.6 total cpu time spent up to now is 118.7 secs total energy = -127.73832891 Ry Harris-Foulkes estimate = -127.73832892 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-10, avg # of iterations = 1.6 total cpu time spent up to now is 124.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5803 PWs) bands (ev): -8.9191 -8.9191 -7.9604 -7.9604 -7.2153 -7.2153 -6.9925 -6.9925 0.5843 0.5843 1.2285 1.2285 1.2640 1.2640 1.3389 1.3389 2.4285 2.4285 2.9736 2.9736 3.5069 3.5069 3.8079 3.8079 4.1376 4.1376 4.5850 4.5850 4.9934 4.9934 5.3082 5.3082 6.4319 6.4319 8.0076 8.0076 8.4626 8.4626 9.0115 9.0115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1316 ( 5814 PWs) bands (ev): -8.9146 -8.9146 -7.9651 -7.9651 -7.2652 -7.2652 -6.9389 -6.9389 0.4227 0.4227 1.2295 1.2295 1.3141 1.3141 1.5753 1.5753 2.4109 2.4109 2.9993 2.9993 3.3070 3.3070 3.7514 3.7514 4.2332 4.2332 4.7648 4.7648 4.9053 4.9053 5.1510 5.1510 6.4320 6.4320 8.0348 8.0348 8.3825 8.3825 8.9920 8.9920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1293-0.0000 ( 5801 PWs) bands (ev): -8.8000 -8.8000 -7.9124 -7.9124 -7.1643 -7.1643 -6.9595 -6.9595 0.5091 0.5091 1.2561 1.2561 1.3014 1.3014 1.4203 1.4203 2.3453 2.3453 2.7574 2.7574 3.3207 3.3207 3.5095 3.5095 3.9961 3.9961 4.5604 4.5604 4.8176 4.8176 5.0946 5.0946 6.9694 6.9694 7.9431 7.9431 8.4990 8.4990 8.5284 8.5285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1293 0.1316 ( 5804 PWs) bands (ev): -8.7954 -8.7954 -7.9178 -7.9178 -7.2084 -7.2084 -6.9116 -6.9116 0.4109 0.4109 1.2682 1.2682 1.3465 1.3465 1.5425 1.5425 2.3777 2.3777 2.7601 2.7601 3.0150 3.0150 3.6483 3.6483 4.0329 4.0329 4.6943 4.6943 4.7986 4.7986 4.9760 4.9760 6.9549 6.9549 7.9282 7.9282 8.3854 8.3854 8.5030 8.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2586-0.0000 ( 5794 PWs) bands (ev): -8.4927 -8.4927 -7.8396 -7.8396 -7.0371 -7.0371 -6.8869 -6.8869 0.5876 0.5876 1.2221 1.2221 1.3235 1.3235 1.5329 1.5329 2.2567 2.2567 2.2928 2.2928 2.8537 2.8537 3.0061 3.0061 3.6483 3.6483 4.0719 4.0719 4.6317 4.6317 4.9414 4.9414 7.8369 7.8369 7.9006 7.9006 7.9383 7.9383 8.0138 8.0138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2586 0.1316 ( 5807 PWs) bands (ev): -8.4886 -8.4886 -7.8453 -7.8453 -7.0651 -7.0651 -6.8562 -6.8562 0.5711 0.5711 1.3187 1.3187 1.3553 1.3553 1.5249 1.5249 2.1441 2.1441 2.2658 2.2658 2.5247 2.5247 3.3169 3.3169 3.6253 3.6253 4.2097 4.2097 4.7192 4.7192 4.8960 4.8960 7.6223 7.6223 7.8451 7.8451 7.9582 7.9582 8.1744 8.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3879-0.0000 ( 5832 PWs) bands (ev): -8.1345 -8.1345 -7.8897 -7.8897 -6.9045 -6.9045 -6.8474 -6.8474 1.0260 1.0260 1.1611 1.1611 1.4382 1.4382 1.5017 1.5017 1.7858 1.7858 2.0651 2.0651 2.5274 2.5274 2.7927 2.7927 3.1437 3.1437 3.3748 3.3748 4.7453 4.7453 4.8536 4.8536 7.5942 7.5942 7.6351 7.6351 8.2693 8.2693 8.5205 8.5205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3879 0.1316 ( 5807 PWs) bands (ev): -8.1322 -8.1322 -7.8919 -7.8919 -6.9138 -6.9138 -6.8386 -6.8386 1.1256 1.1256 1.3074 1.3074 1.4483 1.4483 1.5174 1.5174 1.7797 1.7797 1.9437 1.9437 2.0865 2.0865 2.4310 2.4310 3.5461 3.5461 3.7800 3.7800 4.7877 4.7877 4.8553 4.8553 7.5727 7.5727 7.6629 7.6629 8.0699 8.0699 8.4865 8.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 5798 PWs) bands (ev): -8.8335 -8.8335 -7.9458 -7.9458 -7.1606 -7.1606 -6.9457 -6.9457 0.7645 0.7645 1.2043 1.2043 1.2691 1.2691 1.3722 1.3722 2.4869 2.4869 3.0187 3.0187 3.5123 3.5123 3.6484 3.6484 3.9553 3.9553 4.2151 4.2151 4.4955 4.4955 4.8844 4.8844 6.9560 6.9560 8.3384 8.3384 8.6533 8.6533 8.9250 8.9250 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1316 ( 5816 PWs) bands (ev): -8.8299 -8.8299 -7.9481 -7.9481 -7.2064 -7.2064 -6.8985 -6.8985 0.5802 0.5802 1.2589 1.2589 1.3377 1.3377 1.5357 1.5357 2.5396 2.5396 2.9865 2.9865 3.2948 3.2948 3.6629 3.6629 3.8777 3.8777 4.3782 4.3782 4.5466 4.5466 4.7784 4.7784 6.9552 6.9552 8.2829 8.2829 8.7288 8.7288 8.9490 8.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1293-0.0000 ( 5800 PWs) bands (ev): -8.7150 -8.7150 -7.8915 -7.8915 -7.1110 -7.1110 -6.9145 -6.9145 0.6411 0.6411 1.2197 1.2197 1.3121 1.3121 1.4985 1.4985 2.2910 2.2910 2.8517 2.8517 3.3080 3.3080 3.5228 3.5228 3.8200 3.8200 4.1915 4.1915 4.4686 4.4686 4.7066 4.7066 7.2362 7.2362 8.2405 8.2405 8.5313 8.5313 8.6561 8.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1293 0.1316 ( 5811 PWs) bands (ev): -8.7114 -8.7114 -7.8943 -7.8943 -7.1525 -7.1525 -6.8715 -6.8715 0.5354 0.5354 1.2887 1.2887 1.3628 1.3628 1.5507 1.5507 2.3619 2.3619 2.7332 2.7332 3.1623 3.1623 3.6002 3.6002 3.8850 3.8850 4.2320 4.2320 4.3818 4.3818 4.7101 4.7101 7.2585 7.2585 8.1755 8.1755 8.4308 8.4308 8.7248 8.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2586-0.0000 ( 5817 PWs) bands (ev): -8.4104 -8.4104 -7.8013 -7.8013 -6.9878 -6.9878 -6.8459 -6.8459 0.6369 0.6369 1.2326 1.2326 1.3396 1.3396 1.6280 1.6280 1.8338 1.8338 2.6109 2.6109 2.9168 2.9168 3.2136 3.2136 3.6146 3.6146 3.9761 3.9761 4.1830 4.1830 4.3993 4.3993 7.5846 7.5846 8.0160 8.0160 8.1388 8.1388 8.3581 8.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2586 0.1316 ( 5816 PWs) bands (ev): -8.4072 -8.4072 -7.8047 -7.8047 -7.0160 -7.0160 -6.8166 -6.8166 0.6058 0.6058 1.3205 1.3205 1.4033 1.4033 1.5898 1.5898 1.8010 1.8010 2.5024 2.5024 2.7346 2.7346 3.3888 3.3888 3.6387 3.6387 4.0362 4.0362 4.2045 4.2045 4.4059 4.4059 7.5421 7.5421 7.9172 7.9172 8.1748 8.1748 8.3674 8.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3879-0.0000 ( 5825 PWs) bands (ev): -8.0598 -8.0598 -7.8300 -7.8300 -6.8608 -6.8608 -6.8077 -6.8077 0.9545 0.9545 1.2317 1.2317 1.3143 1.3143 1.4117 1.4117 1.7369 1.7369 2.2828 2.2828 2.6543 2.6543 3.0228 3.0228 3.2487 3.2487 3.4985 3.4985 4.0770 4.0770 4.2748 4.2748 7.6957 7.6957 7.7258 7.7258 7.9661 7.9661 8.2971 8.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3879 0.1316 ( 5816 PWs) bands (ev): -8.0581 -8.0581 -7.8315 -7.8315 -6.8706 -6.8706 -6.7983 -6.7983 0.9502 0.9502 1.2876 1.2876 1.3993 1.3993 1.4999 1.4999 1.6898 1.6898 2.1640 2.1640 2.3347 2.3347 2.7758 2.7758 3.5226 3.5226 3.7448 3.7448 4.1089 4.1089 4.3541 4.3541 7.6047 7.6047 7.6596 7.6596 7.9731 7.9731 8.3793 8.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 5828 PWs) bands (ev): -8.6160 -8.6160 -7.9414 -7.9414 -7.0068 -7.0068 -6.8132 -6.8132 1.1651 1.1651 1.2644 1.2644 1.3865 1.3865 1.5449 1.5449 2.2432 2.2432 2.5535 2.5535 2.8606 2.8606 3.1474 3.1474 3.9185 3.9185 4.0406 4.0406 4.2907 4.2907 4.8288 4.8288 7.7141 7.7141 8.3205 8.3205 8.3712 8.3712 8.7909 8.7909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1316 ( 5821 PWs) bands (ev): -8.6144 -8.6144 -7.9415 -7.9415 -7.0313 -7.0313 -6.7896 -6.7896 1.0152 1.0152 1.3688 1.3688 1.4526 1.4526 1.5484 1.5484 2.2556 2.2556 2.5388 2.5388 3.0126 3.0126 3.1259 3.1259 3.4789 3.4789 4.2486 4.2486 4.4575 4.4575 4.7340 4.7340 7.7049 7.7049 8.2639 8.2639 8.3297 8.3297 8.8480 8.8480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1293-0.0000 ( 5839 PWs) bands (ev): -8.5001 -8.5001 -7.8722 -7.8722 -6.9607 -6.9607 -6.7847 -6.7847 0.9417 0.9417 1.2002 1.2002 1.4468 1.4468 1.7592 1.7592 2.1892 2.1892 2.3498 2.3498 2.6274 2.6274 3.1702 3.1702 3.7789 3.7789 4.0535 4.0535 4.4429 4.4429 4.5339 4.5339 7.6987 7.6987 8.2624 8.2624 8.3750 8.3750 8.4608 8.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1293 0.1316 ( 5818 PWs) bands (ev): -8.4986 -8.4986 -7.8723 -7.8723 -6.9839 -6.9839 -6.7624 -6.7624 0.8588 0.8588 1.3628 1.3628 1.4605 1.4605 1.6487 1.6487 2.1632 2.1632 2.3978 2.3978 2.6318 2.6318 3.2509 3.2509 3.7383 3.7383 3.9984 3.9984 4.2971 4.2971 4.6568 4.6568 7.7625 7.7625 8.2654 8.2654 8.3534 8.3534 8.4134 8.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2586-0.0000 ( 5814 PWs) bands (ev): -8.2067 -8.2067 -7.7372 -7.7372 -6.8475 -6.8475 -6.7231 -6.7231 0.6882 0.6882 1.2457 1.2457 1.5170 1.5170 1.5493 1.5493 1.8941 1.8941 2.4107 2.4107 2.6534 2.6534 3.1655 3.1655 3.3567 3.3567 3.6333 3.6333 4.0951 4.0951 4.4466 4.4466 7.4438 7.4438 7.8508 7.8508 7.9811 7.9811 8.2411 8.2411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2586 0.1316 ( 5831 PWs) bands (ev): -8.2054 -8.2054 -7.7376 -7.7376 -6.8654 -6.8654 -6.7059 -6.7059 0.6590 0.6590 1.3277 1.3277 1.5346 1.5346 1.5759 1.5759 1.7896 1.7896 2.4239 2.4239 2.6569 2.6569 3.1494 3.1494 3.2739 3.2739 3.7846 3.7846 4.0304 4.0304 4.4092 4.4092 7.5529 7.5529 7.8300 7.8300 7.9247 7.9247 8.4203 8.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3879-0.0000 ( 5805 PWs) bands (ev): -7.8840 -7.8840 -7.7040 -7.7040 -6.7337 -6.7337 -6.6884 -6.6884 0.6831 0.6831 0.9242 0.9242 1.4684 1.4684 1.6309 1.6309 1.9991 1.9991 2.4202 2.4202 2.6133 2.6133 2.9138 2.9138 3.2096 3.2096 3.4795 3.4795 3.6751 3.6751 3.8972 3.8972 7.5290 7.5290 7.5522 7.5522 7.6933 7.6933 7.9635 7.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3879 0.1316 ( 5822 PWs) bands (ev): -7.8834 -7.8834 -7.7043 -7.7043 -6.7406 -6.7406 -6.6819 -6.6819 0.6589 0.6589 0.8947 0.8947 1.5979 1.5979 1.7641 1.7641 1.9290 1.9290 2.3612 2.3612 2.5600 2.5600 2.8306 2.8306 3.0905 3.0905 3.3743 3.3743 3.8396 3.8396 4.0057 4.0057 7.4322 7.4322 7.5070 7.5070 7.8614 7.8614 8.1920 8.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 5824 PWs) bands (ev): -8.3595 -8.3595 -8.0034 -8.0034 -6.7998 -6.7998 -6.6690 -6.6690 1.2104 1.2104 1.4046 1.4046 1.5550 1.5550 1.6142 1.6142 1.7439 1.7439 2.3042 2.3042 2.4465 2.4465 2.9398 2.9398 3.6843 3.6843 4.1887 4.1887 4.5289 4.5289 4.8535 4.8535 8.1151 8.1151 8.1718 8.1718 8.2594 8.2594 8.6881 8.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1316 ( 5846 PWs) bands (ev): -8.3593 -8.3593 -8.0035 -8.0035 -6.8005 -6.8005 -6.6687 -6.6687 1.2068 1.2068 1.3300 1.3300 1.5694 1.5694 1.6764 1.6764 1.8592 1.8592 2.0982 2.0982 2.4466 2.4466 3.1300 3.1300 3.6225 3.6225 4.1718 4.1718 4.6011 4.6011 4.7739 4.7739 7.7791 7.7791 8.1063 8.1063 8.2272 8.2272 8.7065 8.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1293-0.0000 ( 5824 PWs) bands (ev): -8.2504 -8.2504 -7.9184 -7.9184 -6.7583 -6.7583 -6.6387 -6.6387 1.0593 1.0593 1.3529 1.3529 1.5017 1.5017 1.5989 1.5989 1.7808 1.7808 2.0247 2.0247 2.4053 2.4053 3.0604 3.0604 3.8336 3.8336 4.1739 4.1739 4.4689 4.4689 4.5821 4.5821 7.9398 7.9398 8.0649 8.0649 8.2809 8.2809 8.5763 8.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1293 0.1316 ( 5832 PWs) bands (ev): -8.2502 -8.2502 -7.9184 -7.9184 -6.7589 -6.7589 -6.6384 -6.6384 1.1027 1.1027 1.2996 1.2996 1.3799 1.3799 1.7169 1.7169 1.8914 1.8914 1.9906 1.9906 2.2725 2.2725 3.2173 3.2173 3.7564 3.7564 4.2439 4.2439 4.4099 4.4099 4.5577 4.5577 7.8442 7.8442 7.9968 7.9968 8.3606 8.3606 8.4691 8.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2586-0.0000 ( 5830 PWs) bands (ev): -7.9819 -7.9819 -7.7323 -7.7323 -6.6579 -6.6579 -6.5724 -6.5724 0.6491 0.6491 1.0032 1.0032 1.4920 1.4920 1.7057 1.7057 1.8620 1.8620 1.9960 1.9960 2.4522 2.4522 3.0947 3.0947 3.6253 3.6253 3.7196 3.7196 4.0891 4.0891 4.5482 4.5482 7.5262 7.5262 7.6658 7.6658 7.7094 7.7094 8.1314 8.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2586 0.1316 ( 5828 PWs) bands (ev): -7.9818 -7.9818 -7.7323 -7.7323 -6.6585 -6.6585 -6.5720 -6.5720 0.6669 0.6669 0.9751 0.9751 1.5034 1.5034 1.7022 1.7022 1.8727 1.8727 2.0236 2.0236 2.3838 2.3838 3.1981 3.1981 3.5101 3.5101 3.7527 3.7527 4.0745 4.0745 4.5519 4.5519 7.5674 7.5674 7.6856 7.6856 7.7774 7.7774 8.1511 8.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3879-0.0000 ( 5833 PWs) bands (ev): -7.7133 -7.7133 -7.6164 -7.6164 -6.5611 -6.5611 -6.5297 -6.5297 0.4356 0.4356 0.5598 0.5598 1.6183 1.6183 1.7745 1.7745 2.0945 2.0945 2.3133 2.3133 2.3977 2.3977 2.9069 2.9069 3.3006 3.3006 3.5740 3.5740 3.7096 3.7096 3.8823 3.8823 7.2677 7.2677 7.3655 7.3655 7.6750 7.6750 7.9280 7.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3879 0.1316 ( 5824 PWs) bands (ev): -7.7132 -7.7132 -7.6164 -7.6164 -6.5614 -6.5614 -6.5295 -6.5295 0.4419 0.4419 0.5568 0.5568 1.6293 1.6293 1.7561 1.7561 2.1469 2.1469 2.2924 2.2924 2.4077 2.4077 2.9268 2.9268 3.1810 3.1810 3.4656 3.4656 3.8023 3.8023 3.9230 3.9230 7.3018 7.3018 7.4534 7.4534 7.7848 7.7848 8.0216 8.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 5840 PWs) bands (ev): -8.1451 -8.1451 -8.1451 -8.1451 -6.6508 -6.6508 -6.6508 -6.6508 1.0620 1.0620 1.0620 1.0620 1.7018 1.7018 1.7018 1.7018 1.9355 1.9355 1.9355 1.9355 2.8513 2.8513 2.8513 2.8513 3.8253 3.8253 3.8253 3.8253 4.7453 4.7453 4.7453 4.7453 8.0603 8.0603 8.0603 8.0603 8.5298 8.5298 8.5298 8.5298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1316 ( 5840 PWs) bands (ev): -8.1451 -8.1451 -8.1451 -8.1451 -6.6507 -6.6507 -6.6507 -6.6507 0.9911 0.9911 0.9911 0.9911 1.8363 1.8363 1.8363 1.8363 1.9567 1.9567 1.9567 1.9567 2.7388 2.7388 2.7388 2.7388 3.8671 3.8671 3.8671 3.8671 4.7508 4.7508 4.7508 4.7508 7.7909 7.7909 7.7909 7.7909 8.5004 8.5004 8.5004 8.5004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1293 0.0000 ( 5814 PWs) bands (ev): -8.0519 -8.0519 -8.0413 -8.0413 -6.6152 -6.6152 -6.6145 -6.6145 1.0173 1.0173 1.0186 1.0186 1.5641 1.5641 1.6116 1.6116 1.8157 1.8157 1.8266 1.8266 2.8462 2.8462 2.8729 2.8729 4.0989 4.0989 4.1410 4.1410 4.3904 4.3904 4.4384 4.4384 7.9781 7.9781 7.9842 7.9842 8.4053 8.4053 8.4798 8.4798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1293 0.1316 ( 5830 PWs) bands (ev): -8.0520 -8.0520 -8.0413 -8.0413 -6.6151 -6.6151 -6.6144 -6.6144 0.9655 0.9655 0.9743 0.9743 1.5981 1.5981 1.6072 1.6072 1.9188 1.9188 1.9317 1.9317 2.7548 2.7548 2.7699 2.7699 4.1385 4.1385 4.1663 4.1663 4.4143 4.4143 4.4376 4.4376 7.8348 7.8348 7.8452 7.8452 8.3798 8.3798 8.4430 8.4430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2586 0.0000 ( 5842 PWs) bands (ev): -7.8227 -7.8227 -7.8082 -7.8082 -6.5317 -6.5317 -6.5308 -6.5308 0.6666 0.6666 0.6878 0.6878 1.4634 1.4634 1.4748 1.4748 2.0083 2.0083 2.0192 2.0192 2.8303 2.8303 2.8863 2.8863 3.7348 3.7348 3.7610 3.7610 4.2925 4.2925 4.2989 4.2989 7.5174 7.5174 7.5930 7.5930 7.8669 7.8669 7.8883 7.8883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2586 0.1316 ( 5828 PWs) bands (ev): -7.8227 -7.8227 -7.8082 -7.8082 -6.5317 -6.5317 -6.5307 -6.5307 0.6687 0.6687 0.6973 0.6973 1.4264 1.4264 1.4383 1.4383 2.0741 2.0741 2.0996 2.0996 2.7580 2.7580 2.8050 2.8050 3.7522 3.7522 3.7969 3.7969 4.3000 4.3000 4.3233 4.3233 7.5753 7.5753 7.6568 7.6568 7.8343 7.8343 7.8554 7.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3879 0.0000 ( 5836 PWs) bands (ev): -7.6225 -7.6225 -7.6155 -7.6155 -6.4614 -6.4614 -6.4609 -6.4609 0.3450 0.3450 0.3564 0.3564 1.5208 1.5208 1.5212 1.5212 2.3850 2.3850 2.4286 2.4286 2.7616 2.7616 2.8608 2.8608 3.3026 3.3026 3.3656 3.3656 3.8038 3.8038 3.8117 3.8117 7.3555 7.3555 7.4062 7.4062 7.6345 7.6345 7.6687 7.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3879 0.1316 ( 5842 PWs) bands (ev): -7.6225 -7.6225 -7.6156 -7.6156 -6.4614 -6.4614 -6.4609 -6.4609 0.3598 0.3598 0.3732 0.3732 1.4814 1.4814 1.4910 1.4910 2.3941 2.3941 2.4716 2.4716 2.6884 2.6884 2.8221 2.8221 3.3397 3.3397 3.4534 3.4534 3.7655 3.7655 3.8180 3.8180 7.4437 7.4437 7.5053 7.5053 7.6612 7.6612 7.7027 7.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1293-0.1316 ( 5804 PWs) bands (ev): -8.7954 -8.7954 -7.9178 -7.9178 -7.2084 -7.2084 -6.9116 -6.9116 0.4109 0.4109 1.2682 1.2682 1.3465 1.3465 1.5425 1.5425 2.3777 2.3777 2.7601 2.7601 3.0150 3.0150 3.6483 3.6483 4.0329 4.0329 4.6943 4.6943 4.7986 4.7986 4.9760 4.9760 6.9549 6.9549 7.9282 7.9282 8.3854 8.3854 8.5030 8.5030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2586-0.1316 ( 5807 PWs) bands (ev): -8.4886 -8.4886 -7.8453 -7.8453 -7.0651 -7.0651 -6.8562 -6.8562 0.5711 0.5711 1.3187 1.3187 1.3553 1.3553 1.5249 1.5249 2.1441 2.1441 2.2658 2.2658 2.5247 2.5247 3.3169 3.3169 3.6253 3.6253 4.2097 4.2097 4.7192 4.7192 4.8960 4.8960 7.6223 7.6223 7.8451 7.8451 7.9582 7.9582 8.1744 8.1744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3879-0.1316 ( 5807 PWs) bands (ev): -8.1322 -8.1322 -7.8919 -7.8919 -6.9138 -6.9138 -6.8386 -6.8386 1.1256 1.1256 1.3074 1.3074 1.4483 1.4483 1.5174 1.5174 1.7797 1.7797 1.9437 1.9437 2.0865 2.0865 2.4310 2.4310 3.5461 3.5461 3.7800 3.7800 4.7877 4.7877 4.8553 4.8553 7.5727 7.5727 7.6629 7.6629 8.0699 8.0699 8.4865 8.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.1316 ( 5816 PWs) bands (ev): -8.8299 -8.8299 -7.9481 -7.9481 -7.2064 -7.2064 -6.8985 -6.8985 0.5802 0.5802 1.2589 1.2589 1.3377 1.3377 1.5357 1.5357 2.5396 2.5396 2.9865 2.9865 3.2948 3.2948 3.6629 3.6629 3.8777 3.8777 4.3782 4.3782 4.5466 4.5466 4.7784 4.7784 6.9552 6.9552 8.2829 8.2829 8.7288 8.7288 8.9490 8.9491 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1293-0.0000 ( 5800 PWs) bands (ev): -8.7150 -8.7150 -7.8915 -7.8915 -7.1110 -7.1110 -6.9145 -6.9145 0.6411 0.6411 1.2197 1.2197 1.3121 1.3121 1.4985 1.4985 2.2910 2.2910 2.8517 2.8517 3.3080 3.3080 3.5228 3.5228 3.8200 3.8200 4.1915 4.1915 4.4686 4.4686 4.7066 4.7066 7.2362 7.2362 8.2405 8.2405 8.5313 8.5313 8.6561 8.6561 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.1293-0.1316 ( 5811 PWs) bands (ev): -8.7114 -8.7114 -7.8943 -7.8943 -7.1525 -7.1525 -6.8715 -6.8715 0.5354 0.5354 1.2887 1.2887 1.3628 1.3628 1.5507 1.5507 2.3619 2.3619 2.7332 2.7332 3.1623 3.1623 3.6002 3.6002 3.8850 3.8850 4.2320 4.2320 4.3818 4.3818 4.7101 4.7101 7.2585 7.2585 8.1755 8.1755 8.4308 8.4308 8.7248 8.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.1293-0.1316 ( 5811 PWs) bands (ev): -8.7114 -8.7114 -7.8943 -7.8943 -7.1525 -7.1525 -6.8715 -6.8715 0.5354 0.5354 1.2887 1.2887 1.3628 1.3628 1.5507 1.5507 2.3619 2.3619 2.7332 2.7332 3.1623 3.1623 3.6002 3.6002 3.8850 3.8850 4.2320 4.2320 4.3818 4.3818 4.7101 4.7101 7.2585 7.2585 8.1755 8.1755 8.4308 8.4308 8.7249 8.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.1293 0.1316 ( 5811 PWs) bands (ev): -8.7114 -8.7114 -7.8943 -7.8943 -7.1525 -7.1525 -6.8715 -6.8715 0.5354 0.5354 1.2887 1.2887 1.3628 1.3628 1.5507 1.5507 2.3619 2.3619 2.7332 2.7332 3.1623 3.1623 3.6002 3.6002 3.8850 3.8850 4.2320 4.2320 4.3818 4.3818 4.7101 4.7101 7.2585 7.2585 8.1755 8.1755 8.4308 8.4308 8.7249 8.7249 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2586-0.0000 ( 5817 PWs) bands (ev): -8.4104 -8.4104 -7.8013 -7.8013 -6.9878 -6.9878 -6.8459 -6.8459 0.6369 0.6369 1.2326 1.2326 1.3396 1.3396 1.6280 1.6280 1.8338 1.8338 2.6109 2.6109 2.9168 2.9168 3.2136 3.2136 3.6146 3.6146 3.9761 3.9761 4.1830 4.1830 4.3993 4.3993 7.5846 7.5846 8.0160 8.0160 8.1388 8.1388 8.3581 8.3581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.2586-0.1316 ( 5816 PWs) bands (ev): -8.4072 -8.4072 -7.8047 -7.8047 -7.0160 -7.0160 -6.8166 -6.8166 0.6058 0.6058 1.3205 1.3205 1.4033 1.4033 1.5898 1.5898 1.8010 1.8010 2.5024 2.5024 2.7346 2.7346 3.3888 3.3888 3.6387 3.6387 4.0362 4.0362 4.2045 4.2045 4.4059 4.4059 7.5421 7.5421 7.9172 7.9172 8.1748 8.1748 8.3674 8.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2586-0.1316 ( 5816 PWs) bands (ev): -8.4072 -8.4072 -7.8047 -7.8047 -7.0160 -7.0160 -6.8166 -6.8166 0.6058 0.6058 1.3205 1.3205 1.4033 1.4033 1.5898 1.5898 1.8010 1.8010 2.5024 2.5024 2.7346 2.7346 3.3888 3.3888 3.6387 3.6387 4.0362 4.0362 4.2045 4.2045 4.4059 4.4059 7.5421 7.5421 7.9172 7.9172 8.1748 8.1748 8.3674 8.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.2586 0.1316 ( 5816 PWs) bands (ev): -8.4072 -8.4072 -7.8047 -7.8047 -7.0160 -7.0160 -6.8166 -6.8166 0.6058 0.6058 1.3205 1.3205 1.4033 1.4033 1.5898 1.5898 1.8010 1.8010 2.5024 2.5024 2.7346 2.7346 3.3888 3.3888 3.6387 3.6387 4.0362 4.0362 4.2045 4.2045 4.4059 4.4059 7.5421 7.5421 7.9172 7.9172 8.1748 8.1748 8.3674 8.3674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3879-0.0000 ( 5825 PWs) bands (ev): -8.0598 -8.0598 -7.8300 -7.8300 -6.8608 -6.8608 -6.8077 -6.8077 0.9545 0.9545 1.2317 1.2317 1.3143 1.3143 1.4117 1.4117 1.7369 1.7369 2.2828 2.2828 2.6543 2.6543 3.0228 3.0228 3.2487 3.2487 3.4985 3.4985 4.0770 4.0770 4.2748 4.2748 7.6957 7.6957 7.7258 7.7258 7.9661 7.9661 8.2971 8.2971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3879-0.1316 ( 5816 PWs) bands (ev): -8.0581 -8.0581 -7.8315 -7.8315 -6.8706 -6.8706 -6.7983 -6.7983 0.9502 0.9502 1.2876 1.2876 1.3993 1.3993 1.4999 1.4999 1.6898 1.6898 2.1640 2.1640 2.3347 2.3347 2.7758 2.7758 3.5226 3.5226 3.7448 3.7448 4.1089 4.1089 4.3541 4.3541 7.6047 7.6047 7.6596 7.6596 7.9731 7.9731 8.3793 8.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3879-0.1316 ( 5816 PWs) bands (ev): -8.0581 -8.0581 -7.8315 -7.8315 -6.8706 -6.8706 -6.7983 -6.7983 0.9502 0.9502 1.2876 1.2876 1.3993 1.3993 1.4999 1.4999 1.6898 1.6898 2.1640 2.1640 2.3347 2.3347 2.7758 2.7758 3.5226 3.5226 3.7448 3.7448 4.1089 4.1089 4.3541 4.3541 7.6047 7.6047 7.6596 7.6596 7.9731 7.9731 8.3793 8.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3879 0.1316 ( 5816 PWs) bands (ev): -8.0581 -8.0581 -7.8315 -7.8315 -6.8706 -6.8706 -6.7983 -6.7983 0.9502 0.9502 1.2876 1.2876 1.3993 1.3993 1.4999 1.4999 1.6898 1.6898 2.1640 2.1640 2.3347 2.3347 2.7758 2.7758 3.5226 3.5226 3.7448 3.7448 4.1089 4.1089 4.3541 4.3541 7.6047 7.6047 7.6596 7.6596 7.9731 7.9731 8.3793 8.3793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.1316 ( 5821 PWs) bands (ev): -8.6144 -8.6144 -7.9415 -7.9415 -7.0313 -7.0313 -6.7896 -6.7896 1.0152 1.0152 1.3688 1.3688 1.4526 1.4526 1.5484 1.5484 2.2556 2.2556 2.5388 2.5388 3.0126 3.0126 3.1259 3.1259 3.4789 3.4789 4.2486 4.2486 4.4575 4.4575 4.7340 4.7340 7.7049 7.7049 8.2639 8.2639 8.3297 8.3297 8.8480 8.8480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1293 0.0000 ( 5839 PWs) bands (ev): -8.5001 -8.5001 -7.8722 -7.8722 -6.9607 -6.9607 -6.7847 -6.7847 0.9417 0.9417 1.2002 1.2002 1.4468 1.4468 1.7592 1.7592 2.1892 2.1892 2.3498 2.3498 2.6274 2.6274 3.1702 3.1702 3.7789 3.7789 4.0535 4.0535 4.4429 4.4429 4.5339 4.5339 7.6987 7.6987 8.2624 8.2624 8.3750 8.3750 8.4608 8.4608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.1293-0.1316 ( 5818 PWs) bands (ev): -8.4986 -8.4986 -7.8723 -7.8723 -6.9839 -6.9839 -6.7624 -6.7624 0.8588 0.8588 1.3628 1.3628 1.4605 1.4605 1.6487 1.6487 2.1632 2.1632 2.3978 2.3978 2.6318 2.6318 3.2509 3.2509 3.7383 3.7383 3.9984 3.9984 4.2971 4.2971 4.6568 4.6568 7.7625 7.7625 8.2654 8.2654 8.3534 8.3534 8.4134 8.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1293-0.1316 ( 5818 PWs) bands (ev): -8.4986 -8.4986 -7.8723 -7.8723 -6.9839 -6.9839 -6.7624 -6.7624 0.8588 0.8588 1.3628 1.3628 1.4605 1.4605 1.6487 1.6487 2.1632 2.1632 2.3978 2.3978 2.6318 2.6318 3.2509 3.2509 3.7383 3.7383 3.9984 3.9984 4.2971 4.2971 4.6568 4.6568 7.7625 7.7625 8.2654 8.2654 8.3534 8.3534 8.4134 8.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1293 0.1316 ( 5818 PWs) bands (ev): -8.4986 -8.4986 -7.8723 -7.8723 -6.9839 -6.9839 -6.7624 -6.7624 0.8588 0.8588 1.3628 1.3628 1.4605 1.4605 1.6487 1.6487 2.1632 2.1632 2.3978 2.3978 2.6318 2.6318 3.2509 3.2509 3.7383 3.7383 3.9984 3.9984 4.2971 4.2971 4.6568 4.6568 7.7625 7.7625 8.2654 8.2654 8.3534 8.3534 8.4134 8.4134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2586-0.0000 ( 5814 PWs) bands (ev): -8.2067 -8.2067 -7.7372 -7.7372 -6.8475 -6.8475 -6.7231 -6.7231 0.6882 0.6882 1.2457 1.2457 1.5170 1.5170 1.5493 1.5493 1.8941 1.8941 2.4107 2.4107 2.6534 2.6534 3.1655 3.1655 3.3567 3.3567 3.6333 3.6333 4.0951 4.0951 4.4466 4.4466 7.4438 7.4438 7.8508 7.8508 7.9811 7.9811 8.2411 8.2411 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.2586-0.1316 ( 5831 PWs) bands (ev): -8.2054 -8.2054 -7.7376 -7.7376 -6.8654 -6.8654 -6.7059 -6.7059 0.6590 0.6590 1.3277 1.3277 1.5346 1.5346 1.5759 1.5759 1.7896 1.7896 2.4239 2.4239 2.6569 2.6569 3.1494 3.1494 3.2739 3.2739 3.7846 3.7846 4.0304 4.0304 4.4092 4.4092 7.5529 7.5529 7.8300 7.8300 7.9247 7.9247 8.4203 8.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2586-0.1316 ( 5831 PWs) bands (ev): -8.2054 -8.2054 -7.7376 -7.7376 -6.8654 -6.8654 -6.7059 -6.7059 0.6590 0.6590 1.3277 1.3277 1.5346 1.5346 1.5759 1.5759 1.7896 1.7896 2.4239 2.4239 2.6569 2.6569 3.1494 3.1494 3.2739 3.2739 3.7846 3.7846 4.0304 4.0304 4.4092 4.4092 7.5529 7.5529 7.8300 7.8300 7.9247 7.9247 8.4203 8.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.2586 0.1316 ( 5831 PWs) bands (ev): -8.2054 -8.2054 -7.7376 -7.7376 -6.8654 -6.8654 -6.7059 -6.7059 0.6590 0.6590 1.3277 1.3277 1.5346 1.5346 1.5759 1.5759 1.7896 1.7896 2.4239 2.4239 2.6569 2.6569 3.1494 3.1494 3.2739 3.2739 3.7846 3.7846 4.0304 4.0304 4.4092 4.4092 7.5529 7.5529 7.8300 7.8300 7.9247 7.9247 8.4203 8.4203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3879-0.0000 ( 5805 PWs) bands (ev): -7.8840 -7.8840 -7.7040 -7.7040 -6.7337 -6.7337 -6.6884 -6.6884 0.6831 0.6831 0.9242 0.9242 1.4684 1.4684 1.6309 1.6309 1.9991 1.9991 2.4202 2.4202 2.6133 2.6133 2.9138 2.9138 3.2096 3.2096 3.4795 3.4795 3.6751 3.6751 3.8972 3.8972 7.5290 7.5290 7.5522 7.5522 7.6933 7.6933 7.9635 7.9635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3879-0.1316 ( 5822 PWs) bands (ev): -7.8834 -7.8834 -7.7043 -7.7043 -6.7406 -6.7406 -6.6819 -6.6819 0.6589 0.6589 0.8947 0.8947 1.5979 1.5979 1.7641 1.7641 1.9290 1.9290 2.3612 2.3612 2.5600 2.5600 2.8306 2.8306 3.0905 3.0905 3.3743 3.3743 3.8396 3.8396 4.0057 4.0057 7.4322 7.4322 7.5070 7.5070 7.8614 7.8614 8.1920 8.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3879-0.1316 ( 5822 PWs) bands (ev): -7.8834 -7.8834 -7.7043 -7.7043 -6.7406 -6.7406 -6.6819 -6.6819 0.6589 0.6589 0.8947 0.8947 1.5979 1.5979 1.7641 1.7641 1.9290 1.9290 2.3612 2.3612 2.5600 2.5600 2.8306 2.8306 3.0905 3.0905 3.3743 3.3743 3.8396 3.8396 4.0057 4.0057 7.4322 7.4322 7.5070 7.5070 7.8614 7.8614 8.1920 8.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3879 0.1316 ( 5822 PWs) bands (ev): -7.8834 -7.8834 -7.7043 -7.7043 -6.7406 -6.7406 -6.6819 -6.6819 0.6589 0.6589 0.8947 0.8947 1.5979 1.5979 1.7641 1.7641 1.9290 1.9290 2.3612 2.3612 2.5600 2.5600 2.8306 2.8306 3.0905 3.0905 3.3743 3.3743 3.8396 3.8396 4.0057 4.0057 7.4322 7.4322 7.5070 7.5070 7.8614 7.8614 8.1920 8.1920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.1316 ( 5846 PWs) bands (ev): -8.3593 -8.3593 -8.0035 -8.0035 -6.8005 -6.8005 -6.6687 -6.6687 1.2068 1.2068 1.3300 1.3300 1.5694 1.5694 1.6764 1.6764 1.8592 1.8592 2.0982 2.0982 2.4466 2.4466 3.1300 3.1300 3.6225 3.6225 4.1718 4.1718 4.6011 4.6011 4.7739 4.7739 7.7791 7.7791 8.1063 8.1063 8.2272 8.2272 8.7065 8.7065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1293 0.0000 ( 5824 PWs) bands (ev): -8.2504 -8.2504 -7.9184 -7.9184 -6.7583 -6.7583 -6.6387 -6.6387 1.0593 1.0593 1.3529 1.3529 1.5017 1.5017 1.5989 1.5989 1.7808 1.7808 2.0247 2.0247 2.4053 2.4053 3.0604 3.0604 3.8336 3.8336 4.1739 4.1739 4.4689 4.4689 4.5821 4.5821 7.9398 7.9398 8.0649 8.0649 8.2809 8.2809 8.5763 8.5763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1293-0.1316 ( 5832 PWs) bands (ev): -8.2502 -8.2502 -7.9184 -7.9184 -6.7589 -6.7589 -6.6384 -6.6384 1.1027 1.1027 1.2996 1.2996 1.3799 1.3799 1.7169 1.7169 1.8914 1.8914 1.9906 1.9906 2.2725 2.2725 3.2173 3.2173 3.7564 3.7564 4.2439 4.2439 4.4099 4.4099 4.5577 4.5577 7.8442 7.8442 7.9968 7.9968 8.3606 8.3606 8.4691 8.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1293-0.1316 ( 5832 PWs) bands (ev): -8.2502 -8.2502 -7.9184 -7.9184 -6.7589 -6.7589 -6.6384 -6.6384 1.1027 1.1027 1.2996 1.2996 1.3799 1.3799 1.7169 1.7169 1.8914 1.8914 1.9906 1.9906 2.2725 2.2725 3.2173 3.2173 3.7564 3.7564 4.2439 4.2439 4.4099 4.4099 4.5577 4.5577 7.8442 7.8442 7.9968 7.9968 8.3606 8.3606 8.4691 8.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.1293 0.1316 ( 5832 PWs) bands (ev): -8.2502 -8.2502 -7.9184 -7.9184 -6.7589 -6.7589 -6.6384 -6.6384 1.1027 1.1027 1.2996 1.2996 1.3799 1.3799 1.7169 1.7169 1.8914 1.8914 1.9906 1.9906 2.2725 2.2725 3.2173 3.2173 3.7564 3.7564 4.2439 4.2439 4.4099 4.4099 4.5577 4.5577 7.8442 7.8442 7.9968 7.9968 8.3606 8.3606 8.4691 8.4691 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2586 0.0000 ( 5830 PWs) bands (ev): -7.9819 -7.9819 -7.7323 -7.7323 -6.6579 -6.6579 -6.5724 -6.5724 0.6491 0.6491 1.0032 1.0032 1.4920 1.4920 1.7057 1.7057 1.8620 1.8620 1.9960 1.9960 2.4522 2.4522 3.0947 3.0947 3.6253 3.6253 3.7196 3.7196 4.0891 4.0891 4.5482 4.5482 7.5262 7.5262 7.6658 7.6658 7.7094 7.7094 8.1314 8.1314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.2586-0.1316 ( 5828 PWs) bands (ev): -7.9818 -7.9818 -7.7323 -7.7323 -6.6585 -6.6585 -6.5720 -6.5720 0.6669 0.6669 0.9751 0.9751 1.5034 1.5034 1.7022 1.7022 1.8727 1.8727 2.0236 2.0236 2.3838 2.3838 3.1981 3.1981 3.5101 3.5101 3.7527 3.7527 4.0745 4.0745 4.5519 4.5519 7.5674 7.5674 7.6856 7.6856 7.7774 7.7774 8.1511 8.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2586-0.1316 ( 5828 PWs) bands (ev): -7.9818 -7.9818 -7.7323 -7.7323 -6.6585 -6.6585 -6.5720 -6.5720 0.6669 0.6669 0.9751 0.9751 1.5034 1.5034 1.7022 1.7022 1.8727 1.8727 2.0236 2.0236 2.3838 2.3838 3.1981 3.1981 3.5101 3.5101 3.7527 3.7527 4.0745 4.0745 4.5519 4.5519 7.5674 7.5674 7.6856 7.6856 7.7774 7.7774 8.1511 8.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.2586 0.1316 ( 5828 PWs) bands (ev): -7.9818 -7.9818 -7.7323 -7.7323 -6.6585 -6.6585 -6.5720 -6.5720 0.6669 0.6669 0.9751 0.9751 1.5034 1.5034 1.7022 1.7022 1.8727 1.8727 2.0236 2.0236 2.3838 2.3838 3.1981 3.1981 3.5101 3.5101 3.7527 3.7527 4.0745 4.0745 4.5519 4.5519 7.5674 7.5674 7.6856 7.6856 7.7774 7.7774 8.1511 8.1511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3879-0.0000 ( 5833 PWs) bands (ev): -7.7133 -7.7133 -7.6164 -7.6164 -6.5611 -6.5611 -6.5297 -6.5297 0.4356 0.4356 0.5598 0.5598 1.6183 1.6183 1.7745 1.7745 2.0945 2.0945 2.3133 2.3133 2.3977 2.3977 2.9069 2.9069 3.3006 3.3006 3.5740 3.5740 3.7096 3.7096 3.8823 3.8823 7.2677 7.2677 7.3655 7.3655 7.6750 7.6750 7.9280 7.9280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3879-0.1316 ( 5824 PWs) bands (ev): -7.7132 -7.7132 -7.6164 -7.6164 -6.5614 -6.5614 -6.5295 -6.5295 0.4419 0.4419 0.5568 0.5568 1.6293 1.6293 1.7561 1.7561 2.1469 2.1469 2.2924 2.2924 2.4077 2.4077 2.9268 2.9268 3.1810 3.1810 3.4656 3.4656 3.8023 3.8023 3.9230 3.9230 7.3018 7.3018 7.4534 7.4534 7.7848 7.7848 8.0216 8.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3879-0.1316 ( 5824 PWs) bands (ev): -7.7132 -7.7132 -7.6164 -7.6164 -6.5614 -6.5614 -6.5295 -6.5295 0.4419 0.4419 0.5568 0.5568 1.6293 1.6293 1.7561 1.7561 2.1469 2.1469 2.2924 2.2924 2.4077 2.4077 2.9268 2.9268 3.1810 3.1810 3.4656 3.4656 3.8023 3.8023 3.9230 3.9230 7.3018 7.3018 7.4534 7.4534 7.7848 7.7848 8.0216 8.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.3879 0.1316 ( 5824 PWs) bands (ev): -7.7132 -7.7132 -7.6164 -7.6164 -6.5614 -6.5614 -6.5295 -6.5295 0.4419 0.4419 0.5568 0.5568 1.6293 1.6293 1.7561 1.7561 2.1469 2.1469 2.2924 2.2924 2.4077 2.4077 2.9268 2.9268 3.1810 3.1810 3.4656 3.4656 3.8023 3.8023 3.9230 3.9230 7.3018 7.3018 7.4534 7.4534 7.7848 7.7848 8.0216 8.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.1293-0.1316 ( 5830 PWs) bands (ev): -8.0520 -8.0520 -8.0413 -8.0413 -6.6151 -6.6151 -6.6144 -6.6144 0.9655 0.9655 0.9743 0.9743 1.5981 1.5981 1.6072 1.6072 1.9188 1.9188 1.9317 1.9317 2.7548 2.7548 2.7699 2.7699 4.1385 4.1385 4.1663 4.1663 4.4143 4.4143 4.4376 4.4376 7.8348 7.8348 7.8452 7.8452 8.3798 8.3798 8.4430 8.4430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2586-0.1316 ( 5828 PWs) bands (ev): -7.8227 -7.8227 -7.8082 -7.8082 -6.5317 -6.5317 -6.5307 -6.5307 0.6687 0.6687 0.6973 0.6973 1.4264 1.4264 1.4383 1.4383 2.0741 2.0741 2.0996 2.0996 2.7580 2.7580 2.8050 2.8050 3.7522 3.7522 3.7969 3.7969 4.3000 4.3000 4.3233 4.3233 7.5753 7.5753 7.6568 7.6568 7.8343 7.8343 7.8554 7.8554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.3879-0.1316 ( 5842 PWs) bands (ev): -7.6225 -7.6225 -7.6156 -7.6156 -6.4614 -6.4614 -6.4609 -6.4609 0.3598 0.3598 0.3732 0.3732 1.4814 1.4814 1.4910 1.4910 2.3941 2.3941 2.4716 2.4716 2.6884 2.6884 2.8221 2.8221 3.3397 3.3397 3.4534 3.4534 3.7655 3.7655 3.8180 3.8180 7.4437 7.4437 7.5053 7.5053 7.6612 7.6612 7.7027 7.7027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.6665 ev ! total energy = -127.73832891 Ry Harris-Foulkes estimate = -127.73832891 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.86667506 Ry hartree contribution = 34.02925699 Ry xc contribution = -56.13179927 Ry ewald contribution = -71.76911157 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file ZrIN.save init_run : 3.45s CPU 3.58s WALL ( 1 calls) electrons : 114.65s CPU 119.35s WALL ( 1 calls) Called by init_run: wfcinit : 3.12s CPU 3.19s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 99.21s CPU 101.10s WALL ( 15 calls) sum_band : 14.46s CPU 14.66s WALL ( 15 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.06s CPU 0.07s WALL ( 16 calls) newd : 0.86s CPU 0.87s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.35s WALL ( 2635 calls) cegterg : 93.39s CPU 94.70s WALL ( 1275 calls) Called by sum_band: sum_band:bec : 2.86s CPU 2.83s WALL ( 1275 calls) addusdens : 0.64s CPU 0.64s WALL ( 15 calls) Called by *egterg: h_psi : 58.70s CPU 59.61s WALL ( 5118 calls) s_psi : 6.08s CPU 6.32s WALL ( 5118 calls) g_psi : 0.16s CPU 0.18s WALL ( 3758 calls) cdiaghg : 20.89s CPU 20.99s WALL ( 5033 calls) cegterg:over : 3.30s CPU 3.19s WALL ( 3758 calls) cegterg:upda : 2.83s CPU 3.02s WALL ( 3758 calls) cegterg:last : 0.98s CPU 0.99s WALL ( 1296 calls) cdiaghg:chol : 1.20s CPU 1.28s WALL ( 5033 calls) cdiaghg:inve : 0.60s CPU 0.56s WALL ( 5033 calls) cdiaghg:para : 1.28s CPU 1.30s WALL ( 10066 calls) Called by h_psi: h_psi:vloc : 50.27s CPU 51.21s WALL ( 5118 calls) h_psi:vnl : 8.22s CPU 8.17s WALL ( 5118 calls) add_vuspsi : 3.82s CPU 3.83s WALL ( 5118 calls) General routines calbec : 5.61s CPU 5.54s WALL ( 6393 calls) fft : 0.16s CPU 0.16s WALL ( 480 calls) ffts : 0.02s CPU 0.03s WALL ( 124 calls) fftw : 55.12s CPU 56.09s WALL ( 677272 calls) interpolate : 0.06s CPU 0.07s WALL ( 124 calls) Parallel routines fft_scatter : 23.92s CPU 24.07s WALL ( 677876 calls) PWSCF : 2m 3.04s CPU 2m11.69s WALL This run was terminated on: 11:20:14 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=