Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:13:41 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 34 29 9 1866 1429 263 Max 35 30 10 1875 1449 268 Sum 1237 1045 331 67313 51803 9569 bravais-lattice index = 14 lattice parameter (alat) = 10.8261 a.u. unit-cell volume = 1084.4221 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 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)= 10.826093 celldm(2)= 1.000000 celldm(3)= 1.540429 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.831980 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.831980 0.554806 0.000000 ) a(3) = ( 0.000000 0.000000 1.540429 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 1.499586 -0.000000 ) b(2) = ( 0.000000 1.802431 -0.000000 ) b(3) = ( 0.000000 0.000000 0.649170 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Zr 4.00 91.22400 Zr( 1.00) Fe 8.00 55.84500 Fe( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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= 98 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.2163899), wk = 0.0104167 k( 3) = ( 0.0000000 0.2253039 -0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2253039 0.2163899), wk = 0.0104167 k( 5) = ( 0.0000000 0.4506078 -0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.4506078 0.2163899), wk = 0.0104167 k( 7) = ( 0.0000000 0.6759117 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.6759117 0.2163899), wk = 0.0104167 k( 9) = ( 0.0000000 -0.9012157 0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.9012157 0.2163899), wk = 0.0104167 k( 11) = ( 0.1250000 0.1874483 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.1874483 0.2163899), wk = 0.0104167 k( 13) = ( 0.1250000 0.4127522 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.4127522 0.2163899), wk = 0.0104167 k( 15) = ( 0.1250000 0.6380561 -0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.6380561 0.2163899), wk = 0.0104167 k( 17) = ( 0.1250000 0.8633600 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.8633600 0.2163899), wk = 0.0104167 k( 19) = ( 0.1250000 -0.7137674 0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.7137674 0.2163899), wk = 0.0104167 k( 21) = ( 0.1250000 -0.4884635 0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.4884635 0.2163899), wk = 0.0104167 k( 23) = ( 0.1250000 -0.2631596 0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2631596 0.2163899), wk = 0.0104167 k( 25) = ( 0.1250000 -0.0378556 -0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.0378556 0.2163899), wk = 0.0104167 k( 27) = ( 0.2500000 0.3748965 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 0.3748965 0.2163899), wk = 0.0104167 k( 29) = ( 0.2500000 0.6002005 -0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.6002005 0.2163899), wk = 0.0104167 k( 31) = ( 0.2500000 0.8255044 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.8255044 0.2163899), wk = 0.0104167 k( 33) = ( 0.2500000 1.0508083 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 1.0508083 0.2163899), wk = 0.0104167 k( 35) = ( 0.2500000 -0.5263191 0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.5263191 0.2163899), wk = 0.0104167 k( 37) = ( 0.2500000 -0.3010152 0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.3010152 0.2163899), wk = 0.0104167 k( 39) = ( 0.2500000 -0.0757113 -0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.0757113 0.2163899), wk = 0.0104167 k( 41) = ( 0.2500000 0.1495926 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 0.1495926 0.2163899), wk = 0.0104167 k( 43) = ( 0.3750000 0.5623448 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 0.5623448 0.2163899), wk = 0.0104167 k( 45) = ( 0.3750000 0.7876487 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.7876487 0.2163899), wk = 0.0104167 k( 47) = ( 0.3750000 1.0129526 -0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 1.0129526 0.2163899), wk = 0.0104167 k( 49) = ( 0.3750000 1.2382565 -0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 1.2382565 0.2163899), wk = 0.0104167 k( 51) = ( 0.3750000 -0.3388708 0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.3388708 0.2163899), wk = 0.0104167 k( 53) = ( 0.3750000 -0.1135669 -0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.1135669 0.2163899), wk = 0.0104167 k( 55) = ( 0.3750000 0.1117370 -0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 0.1117370 0.2163899), wk = 0.0104167 k( 57) = ( 0.3750000 0.3370409 -0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 0.3370409 0.2163899), wk = 0.0104167 k( 59) = ( -0.5000000 -0.7497931 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 -0.7497931 0.2163899), wk = 0.0104167 k( 61) = ( -0.5000000 -0.5244892 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 -0.5244892 0.2163899), wk = 0.0104167 k( 63) = ( -0.5000000 -0.2991852 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 -0.2991852 0.2163899), wk = 0.0104167 k( 65) = ( -0.5000000 -0.0738813 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 -0.0738813 0.2163899), wk = 0.0104167 k( 67) = ( -0.5000000 -1.6510087 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -1.6510087 0.2163899), wk = 0.0104167 k( 69) = ( 0.0000000 -0.2253039 0.2163899), wk = 0.0104167 k( 70) = ( 0.0000000 -0.4506078 0.2163899), wk = 0.0104167 k( 71) = ( 0.0000000 -0.6759117 0.2163899), wk = 0.0104167 k( 72) = ( -0.1250000 -0.1874483 0.2163899), wk = 0.0104167 k( 73) = ( -0.1250000 -0.4127522 0.2163899), wk = 0.0104167 k( 74) = ( -0.1250000 -0.6380561 0.2163899), wk = 0.0104167 k( 75) = ( -0.1250000 -0.8633600 0.2163899), wk = 0.0104167 k( 76) = ( -0.1250000 0.7137674 0.2163899), wk = 0.0104167 k( 77) = ( -0.1250000 0.4884635 0.2163899), wk = 0.0104167 k( 78) = ( -0.1250000 0.2631596 0.2163899), wk = 0.0104167 k( 79) = ( -0.1250000 0.0378556 0.2163899), wk = 0.0104167 k( 80) = ( -0.2500000 -0.3748965 0.2163899), wk = 0.0104167 k( 81) = ( -0.2500000 -0.6002005 0.2163899), wk = 0.0104167 k( 82) = ( -0.2500000 -0.8255044 0.2163899), wk = 0.0104167 k( 83) = ( -0.2500000 -1.0508083 0.2163899), wk = 0.0104167 k( 84) = ( -0.2500000 0.5263191 0.2163899), wk = 0.0104167 k( 85) = ( -0.2500000 0.3010152 0.2163899), wk = 0.0104167 k( 86) = ( -0.2500000 0.0757113 0.2163899), wk = 0.0104167 k( 87) = ( -0.2500000 -0.1495926 0.2163899), wk = 0.0104167 k( 88) = ( -0.3750000 -0.5623448 0.2163899), wk = 0.0104167 k( 89) = ( -0.3750000 -0.7876487 0.2163899), wk = 0.0104167 k( 90) = ( -0.3750000 -1.0129526 0.2163899), wk = 0.0104167 k( 91) = ( -0.3750000 -1.2382565 0.2163899), wk = 0.0104167 k( 92) = ( -0.3750000 0.3388708 0.2163899), wk = 0.0104167 k( 93) = ( -0.3750000 0.1135669 0.2163899), wk = 0.0104167 k( 94) = ( -0.3750000 -0.1117370 0.2163899), wk = 0.0104167 k( 95) = ( -0.3750000 -0.3370409 0.2163899), wk = 0.0104167 k( 96) = ( 0.5000000 0.5244892 0.2163899), wk = 0.0104167 k( 97) = ( 0.5000000 0.2991852 0.2163899), wk = 0.0104167 k( 98) = ( 0.5000000 0.0738813 0.2163899), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0104167 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0104167 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0052083 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0104167 k( 11) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0104167 k( 12) = ( 0.1250000 0.0000000 0.3333333), wk = 0.0104167 k( 13) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0104167 k( 14) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0104167 k( 15) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0104167 k( 16) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0104167 k( 17) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0104167 k( 18) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0104167 k( 19) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0104167 k( 20) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0104167 k( 21) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0104167 k( 22) = ( 0.1250000 -0.3750000 0.3333333), wk = 0.0104167 k( 23) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0104167 k( 24) = ( 0.1250000 -0.2500000 0.3333333), wk = 0.0104167 k( 25) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0104167 k( 26) = ( 0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 27) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0104167 k( 28) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0104167 k( 29) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0104167 k( 30) = ( 0.2500000 0.1250000 0.3333333), wk = 0.0104167 k( 31) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0104167 k( 32) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0104167 k( 33) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0104167 k( 34) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0104167 k( 35) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0104167 k( 36) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0104167 k( 37) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0104167 k( 38) = ( 0.2500000 -0.3750000 0.3333333), wk = 0.0104167 k( 39) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0104167 k( 40) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 41) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0104167 k( 42) = ( 0.2500000 -0.1250000 0.3333333), wk = 0.0104167 k( 43) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0104167 k( 44) = ( 0.3750000 -0.0000000 0.3333333), wk = 0.0104167 k( 45) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0104167 k( 46) = ( 0.3750000 0.1250000 0.3333333), wk = 0.0104167 k( 47) = ( 0.3750000 0.2500000 -0.0000000), wk = 0.0104167 k( 48) = ( 0.3750000 0.2500000 0.3333333), wk = 0.0104167 k( 49) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0104167 k( 50) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0104167 k( 51) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0104167 k( 52) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0104167 k( 53) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0104167 k( 54) = ( 0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 55) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0104167 k( 56) = ( 0.3750000 -0.2500000 0.3333333), wk = 0.0104167 k( 57) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0104167 k( 58) = ( 0.3750000 -0.1250000 0.3333333), wk = 0.0104167 k( 59) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0052083 k( 60) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0104167 k( 61) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0104167 k( 62) = ( -0.5000000 0.1250000 0.3333333), wk = 0.0104167 k( 63) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0104167 k( 64) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0104167 k( 65) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0104167 k( 66) = ( -0.5000000 0.3750000 0.3333333), wk = 0.0104167 k( 67) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 68) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 k( 69) = ( 0.0000000 -0.1250000 0.3333333), wk = 0.0104167 k( 70) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0104167 k( 71) = ( 0.0000000 -0.3750000 0.3333333), wk = 0.0104167 k( 72) = ( -0.1250000 0.0000000 0.3333333), wk = 0.0104167 k( 73) = ( -0.1250000 -0.1250000 0.3333333), wk = 0.0104167 k( 74) = ( -0.1250000 -0.2500000 0.3333333), wk = 0.0104167 k( 75) = ( -0.1250000 -0.3750000 0.3333333), wk = 0.0104167 k( 76) = ( -0.1250000 0.5000000 0.3333333), wk = 0.0104167 k( 77) = ( -0.1250000 0.3750000 0.3333333), wk = 0.0104167 k( 78) = ( -0.1250000 0.2500000 0.3333333), wk = 0.0104167 k( 79) = ( -0.1250000 0.1250000 0.3333333), wk = 0.0104167 k( 80) = ( -0.2500000 0.0000000 0.3333333), wk = 0.0104167 k( 81) = ( -0.2500000 -0.1250000 0.3333333), wk = 0.0104167 k( 82) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.0104167 k( 83) = ( -0.2500000 -0.3750000 0.3333333), wk = 0.0104167 k( 84) = ( -0.2500000 0.5000000 0.3333333), wk = 0.0104167 k( 85) = ( -0.2500000 0.3750000 0.3333333), wk = 0.0104167 k( 86) = ( -0.2500000 0.2500000 0.3333333), wk = 0.0104167 k( 87) = ( -0.2500000 0.1250000 0.3333333), wk = 0.0104167 k( 88) = ( -0.3750000 0.0000000 0.3333333), wk = 0.0104167 k( 89) = ( -0.3750000 -0.1250000 0.3333333), wk = 0.0104167 k( 90) = ( -0.3750000 -0.2500000 0.3333333), wk = 0.0104167 k( 91) = ( -0.3750000 -0.3750000 0.3333333), wk = 0.0104167 k( 92) = ( -0.3750000 0.5000000 0.3333333), wk = 0.0104167 k( 93) = ( -0.3750000 0.3750000 0.3333333), wk = 0.0104167 k( 94) = ( -0.3750000 0.2500000 0.3333333), wk = 0.0104167 k( 95) = ( -0.3750000 0.1250000 0.3333333), wk = 0.0104167 k( 96) = ( 0.5000000 -0.1250000 0.3333333), wk = 0.0104167 k( 97) = ( 0.5000000 -0.2500000 0.3333333), wk = 0.0104167 k( 98) = ( 0.5000000 -0.3750000 0.3333333), wk = 0.0104167 Dense grid: 67313 G-vectors FFT dimensions: ( 54, 54, 81) Smooth grid: 51803 G-vectors FFT dimensions: ( 50, 50, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 396, 48) NL pseudopotentials 0.50 Mb ( 198, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.01 Mb ( 1870) G-vector shells 0.01 Mb ( 952) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 396, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.24 Mb ( 164, 2, 48) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 39.98594, renormalised to 40.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 15.3 secs per-process dynamical memory: 54.7 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 30.6 secs total energy = -179.96521911 Ry Harris-Foulkes estimate = -181.42679366 Ry estimated scf accuracy < 1.72157389 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 8.9 total cpu time spent up to now is 64.7 secs total energy = -178.83922353 Ry Harris-Foulkes estimate = -190.68499353 Ry estimated scf accuracy < 69.15453932 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 5.3 total cpu time spent up to now is 93.6 secs total energy = -181.30525257 Ry Harris-Foulkes estimate = -181.24239254 Ry estimated scf accuracy < 2.45317094 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 1.0 total cpu time spent up to now is 105.9 secs total energy = -180.71890709 Ry Harris-Foulkes estimate = -181.32536732 Ry estimated scf accuracy < 2.92541390 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 4.2 total cpu time spent up to now is 127.5 secs total energy = -181.29801233 Ry Harris-Foulkes estimate = -181.68585874 Ry estimated scf accuracy < 6.19686433 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 1.0 total cpu time spent up to now is 139.7 secs total energy = -181.29269184 Ry Harris-Foulkes estimate = -181.37266633 Ry estimated scf accuracy < 3.13298076 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 1.0 total cpu time spent up to now is 152.0 secs total energy = -181.21662178 Ry Harris-Foulkes estimate = -181.31885778 Ry estimated scf accuracy < 2.14892260 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-03, avg # of iterations = 1.0 total cpu time spent up to now is 164.3 secs total energy = -181.18462918 Ry Harris-Foulkes estimate = -181.24879821 Ry estimated scf accuracy < 0.88064753 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-03, avg # of iterations = 1.0 total cpu time spent up to now is 176.5 secs total energy = -181.22628934 Ry Harris-Foulkes estimate = -181.22475863 Ry estimated scf accuracy < 0.08644541 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 4.8 total cpu time spent up to now is 201.4 secs total energy = -181.31349323 Ry Harris-Foulkes estimate = -181.31476845 Ry estimated scf accuracy < 0.31088298 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 214.1 secs total energy = -181.29976511 Ry Harris-Foulkes estimate = -181.31412417 Ry estimated scf accuracy < 0.29399261 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 226.4 secs total energy = -181.30866370 Ry Harris-Foulkes estimate = -181.30303336 Ry estimated scf accuracy < 0.09976002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 238.7 secs total energy = -181.30873968 Ry Harris-Foulkes estimate = -181.31023394 Ry estimated scf accuracy < 0.19623059 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 251.0 secs total energy = -181.30777524 Ry Harris-Foulkes estimate = -181.30897398 Ry estimated scf accuracy < 0.17566920 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 263.2 secs total energy = -181.30821597 Ry Harris-Foulkes estimate = -181.30792658 Ry estimated scf accuracy < 0.15643055 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 275.5 secs total energy = -181.30907219 Ry Harris-Foulkes estimate = -181.30830513 Ry estimated scf accuracy < 0.15837930 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 287.8 secs total energy = -181.30963095 Ry Harris-Foulkes estimate = -181.30914741 Ry estimated scf accuracy < 0.16847821 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 1.0 total cpu time spent up to now is 300.1 secs total energy = -181.28525236 Ry Harris-Foulkes estimate = -181.30968533 Ry estimated scf accuracy < 0.17486193 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 3.1 total cpu time spent up to now is 316.2 secs total energy = -181.31172798 Ry Harris-Foulkes estimate = -181.30848949 Ry estimated scf accuracy < 0.08294386 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 328.4 secs total energy = -181.30647714 Ry Harris-Foulkes estimate = -181.31336964 Ry estimated scf accuracy < 0.09912554 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 340.7 secs total energy = -181.29164135 Ry Harris-Foulkes estimate = -181.30751993 Ry estimated scf accuracy < 0.06742550 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 2.6 total cpu time spent up to now is 355.3 secs total energy = -181.30076608 Ry Harris-Foulkes estimate = -181.30357017 Ry estimated scf accuracy < 0.01118803 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-05, avg # of iterations = 2.5 total cpu time spent up to now is 371.4 secs total energy = -181.30253255 Ry Harris-Foulkes estimate = -181.30307278 Ry estimated scf accuracy < 0.00189401 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.74E-06, avg # of iterations = 6.5 total cpu time spent up to now is 390.4 secs total energy = -181.30280675 Ry Harris-Foulkes estimate = -181.30289454 Ry estimated scf accuracy < 0.00072992 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.82E-06, avg # of iterations = 7.7 total cpu time spent up to now is 409.1 secs total energy = -181.30277894 Ry Harris-Foulkes estimate = -181.30290310 Ry estimated scf accuracy < 0.00096007 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.82E-06, avg # of iterations = 4.7 total cpu time spent up to now is 425.8 secs total energy = -181.30295001 Ry Harris-Foulkes estimate = -181.30292231 Ry estimated scf accuracy < 0.00059614 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 1.4 total cpu time spent up to now is 438.3 secs total energy = -181.30286334 Ry Harris-Foulkes estimate = -181.30297599 Ry estimated scf accuracy < 0.00081726 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 1.0 total cpu time spent up to now is 450.5 secs total energy = -181.30288101 Ry Harris-Foulkes estimate = -181.30288642 Ry estimated scf accuracy < 0.00030580 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-07, avg # of iterations = 1.1 total cpu time spent up to now is 462.7 secs total energy = -181.30278788 Ry Harris-Foulkes estimate = -181.30288771 Ry estimated scf accuracy < 0.00025151 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 4.9 total cpu time spent up to now is 487.7 secs total energy = -181.30279565 Ry Harris-Foulkes estimate = -181.30299723 Ry estimated scf accuracy < 0.00110446 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 3.7 total cpu time spent up to now is 507.0 secs total energy = -181.30288929 Ry Harris-Foulkes estimate = -181.30289094 Ry estimated scf accuracy < 0.00002281 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 5.3 total cpu time spent up to now is 533.7 secs total energy = -181.30288242 Ry Harris-Foulkes estimate = -181.30290873 Ry estimated scf accuracy < 0.00009091 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-08, avg # of iterations = 4.5 total cpu time spent up to now is 557.6 secs total energy = -181.30289666 Ry Harris-Foulkes estimate = -181.30289909 Ry estimated scf accuracy < 0.00002141 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 1.0 total cpu time spent up to now is 569.8 secs total energy = -181.30289543 Ry Harris-Foulkes estimate = -181.30289729 Ry estimated scf accuracy < 0.00000909 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-08, avg # of iterations = 3.7 total cpu time spent up to now is 585.8 secs total energy = -181.30289704 Ry Harris-Foulkes estimate = -181.30289724 Ry estimated scf accuracy < 0.00000071 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 5.2 total cpu time spent up to now is 610.9 secs total energy = -181.30289732 Ry Harris-Foulkes estimate = -181.30289759 Ry estimated scf accuracy < 0.00000115 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-09, avg # of iterations = 3.0 total cpu time spent up to now is 625.5 secs total energy = -181.30289742 Ry Harris-Foulkes estimate = -181.30289743 Ry estimated scf accuracy < 0.00000003 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-11, avg # of iterations = 7.6 total cpu time spent up to now is 655.2 secs total energy = -181.30289747 Ry Harris-Foulkes estimate = -181.30289747 Ry estimated scf accuracy < 0.00000003 Ry iteration # 39 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-11, avg # of iterations = 1.0 total cpu time spent up to now is 667.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6477 PWs) bands (ev): 2.8909 2.8909 4.8727 4.8727 5.3396 5.3396 5.8198 5.8198 6.4079 6.4079 6.4525 6.4525 6.4606 6.4606 6.5159 6.5159 6.8872 6.8872 7.3630 7.3630 7.6457 7.6457 7.7490 7.7490 7.7940 7.7940 7.8557 7.8557 7.9719 7.9719 8.2110 8.2110 8.2391 8.2391 8.7801 8.7801 8.9660 8.9660 9.1745 9.1745 9.9477 9.9477 9.9973 9.9973 10.0145 10.0145 10.0198 10.0198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9832 0.9832 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 0.2164 ( 6464 PWs) bands (ev): 3.1816 3.1816 3.9820 3.9820 5.8504 5.8504 6.1287 6.1287 6.1834 6.1834 6.3315 6.3315 6.5086 6.5086 6.6202 6.6202 7.0319 7.0319 7.6088 7.6088 7.6437 7.6437 7.6621 7.6621 7.7129 7.7129 7.8381 7.8381 7.8834 7.8834 7.9290 7.9290 8.5478 8.5478 8.7292 8.7292 9.0908 9.0908 9.3442 9.3442 9.6355 9.6355 9.7221 9.7221 9.9169 9.9169 9.9779 9.9779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0061 0.0061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2253-0.0000 ( 6465 PWs) bands (ev): 3.2032 3.2032 5.0699 5.0699 5.5742 5.5742 6.0348 6.0348 6.5533 6.5533 6.5923 6.5923 6.6555 6.6555 6.7206 6.7206 6.9931 6.9931 7.3002 7.3002 7.5751 7.5751 7.6247 7.6247 7.7369 7.7369 7.7745 7.7745 7.8186 7.8186 8.1745 8.1745 8.3438 8.3438 8.6234 8.6234 8.9873 8.9873 9.0847 9.0847 9.4371 9.4372 9.6597 9.6597 9.7162 9.7162 9.8244 9.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2253 0.2164 ( 6455 PWs) bands (ev): 3.4811 3.4811 4.2432 4.2432 6.0566 6.0566 6.3201 6.3201 6.3920 6.3920 6.5200 6.5200 6.6424 6.6424 6.7710 6.7710 7.0790 7.0790 7.4370 7.4370 7.5439 7.5439 7.5901 7.5901 7.6813 7.6813 7.8464 7.8464 7.8816 7.8816 7.9839 7.9839 8.4118 8.4118 8.5804 8.5804 9.1093 9.1093 9.1876 9.1876 9.3282 9.3282 9.4168 9.4168 9.6737 9.6737 9.7990 9.7991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4506-0.0000 ( 6470 PWs) bands (ev): 4.0624 4.0624 5.5241 5.5241 6.0043 6.0043 6.4656 6.4656 6.6365 6.6365 6.8430 6.8430 6.9601 6.9601 7.1186 7.1186 7.1967 7.1967 7.2200 7.2200 7.2648 7.2648 7.5558 7.5558 7.6185 7.6185 7.6829 7.6829 7.9307 7.9307 8.0334 8.0334 8.2998 8.2998 8.5657 8.5657 8.7368 8.7368 8.9623 8.9623 9.0606 9.0606 9.2406 9.2406 9.3082 9.3082 9.6334 9.6334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9872 0.9872 0.0531 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4506 0.2164 ( 6469 PWs) bands (ev): 4.2926 4.2926 4.9110 4.9110 6.4307 6.4307 6.5351 6.5351 6.6838 6.6838 6.7725 6.7725 6.8846 6.8846 7.0715 7.0715 7.1309 7.1309 7.2454 7.2454 7.4754 7.4754 7.5029 7.5029 7.6317 7.6317 7.7502 7.7502 7.9354 7.9354 8.0470 8.0470 8.1736 8.1736 8.3342 8.3342 8.7878 8.7878 8.8610 8.8610 9.1608 9.1608 9.2357 9.2357 9.4808 9.4808 9.6756 9.6756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6759-0.0000 ( 6489 PWs) bands (ev): 5.2056 5.2056 5.8827 5.8827 6.1687 6.1687 6.1935 6.1935 6.8061 6.8061 6.8995 6.8995 6.9308 6.9308 6.9811 6.9811 7.0867 7.0867 7.3007 7.3007 7.3196 7.3196 7.6196 7.6196 7.6708 7.6708 7.8679 7.8679 7.9764 7.9764 8.2041 8.2041 8.4314 8.4314 8.5594 8.5594 8.5688 8.5688 8.9049 8.9049 8.9742 8.9742 9.1673 9.1673 9.4068 9.4068 9.4749 9.4749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9697 0.9697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6759 0.2164 ( 6486 PWs) bands (ev): 5.3261 5.3261 5.6482 5.6482 6.2901 6.2901 6.3365 6.3365 6.6160 6.6160 6.7606 6.7606 6.9569 6.9569 6.9745 6.9745 7.1860 7.1860 7.3728 7.3728 7.4882 7.4882 7.5378 7.5378 7.6606 7.6606 7.8068 7.8068 7.9269 7.9269 8.0946 8.0946 8.4054 8.4054 8.5543 8.5543 8.6012 8.6012 8.7250 8.7250 9.0314 9.0314 9.2238 9.2238 9.5475 9.5475 9.6078 9.6079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3244 0.3244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9012 0.0000 ( 6504 PWs) bands (ev): 5.8058 5.8058 6.0308 6.0308 6.1123 6.1123 6.2593 6.2593 6.5994 6.5994 6.6500 6.6500 6.9018 6.9018 7.0257 7.0257 7.1642 7.1642 7.2619 7.2619 7.2715 7.2715 7.5328 7.5328 7.6744 7.6744 7.9958 7.9958 8.0044 8.0044 8.3545 8.3545 8.3696 8.3696 8.5271 8.5271 8.7910 8.7910 8.9227 8.9227 9.1139 9.1139 9.4069 9.4069 9.4861 9.4861 9.5351 9.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.9012 0.2164 ( 6492 PWs) bands (ev): 5.9639 5.9639 5.9946 5.9946 6.1072 6.1072 6.1664 6.1664 6.5598 6.5598 6.6191 6.6191 6.8583 6.8583 6.9424 6.9424 7.1600 7.1600 7.2913 7.2913 7.5693 7.5693 7.6007 7.6007 7.6767 7.6767 7.7159 7.7159 8.0325 8.0325 8.1478 8.1478 8.6590 8.6590 8.6881 8.6881 8.7651 8.7651 8.8796 8.8796 8.9848 8.9848 9.1950 9.1950 9.3226 9.3226 9.4696 9.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9362 0.9362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1874-0.0000 ( 6465 PWs) bands (ev): 3.2032 3.2032 5.0699 5.0699 5.5742 5.5742 6.0348 6.0348 6.5533 6.5533 6.5923 6.5923 6.6555 6.6555 6.7206 6.7206 6.9931 6.9931 7.3002 7.3002 7.5751 7.5751 7.6247 7.6247 7.7369 7.7369 7.7745 7.7745 7.8186 7.8186 8.1745 8.1745 8.3438 8.3438 8.6234 8.6234 8.9873 8.9873 9.0847 9.0847 9.4371 9.4372 9.6597 9.6597 9.7162 9.7162 9.8244 9.8244 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0095 0.0095 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1874 0.2164 ( 6455 PWs) bands (ev): 3.4811 3.4811 4.2432 4.2432 6.0566 6.0566 6.3201 6.3201 6.3920 6.3920 6.5200 6.5200 6.6424 6.6424 6.7710 6.7710 7.0790 7.0790 7.4370 7.4370 7.5439 7.5439 7.5901 7.5901 7.6813 7.6813 7.8464 7.8464 7.8816 7.8816 7.9839 7.9839 8.4118 8.4118 8.5804 8.5804 9.1093 9.1093 9.1876 9.1876 9.3282 9.3282 9.4167 9.4168 9.6737 9.6737 9.7991 9.7993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4128-0.0000 ( 6455 PWs) bands (ev): 3.9776 3.9776 5.4786 5.4786 5.9659 5.9659 6.5864 6.5864 6.7298 6.7298 6.8227 6.8227 6.8523 6.8523 7.1865 7.1865 7.2217 7.2217 7.3226 7.3226 7.3917 7.3917 7.3972 7.3972 7.5648 7.5648 7.6917 7.6917 7.8740 7.8740 8.1465 8.1465 8.2777 8.2777 8.5705 8.5705 8.6686 8.6686 9.0130 9.0130 9.0487 9.0487 9.1858 9.1858 9.3871 9.3871 9.5776 9.5776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6491 0.6491 0.1184 0.1184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.4128 0.2164 ( 6480 PWs) bands (ev): 4.2110 4.2110 4.8409 4.8409 6.4408 6.4408 6.6469 6.6469 6.7349 6.7349 6.7645 6.7645 6.8845 6.8845 7.0901 7.0901 7.1753 7.1753 7.2437 7.2437 7.5099 7.5099 7.5288 7.5288 7.6332 7.6332 7.6485 7.6485 7.9504 7.9504 8.0830 8.0830 8.1787 8.1787 8.3802 8.3802 8.7190 8.7190 8.8972 8.8972 9.1055 9.1055 9.1243 9.1243 9.5250 9.5250 9.7398 9.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0021 0.0021 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.6381-0.0000 ( 6486 PWs) bands (ev): 5.1139 5.1139 5.8212 5.8212 6.1033 6.1033 6.3972 6.3972 6.6773 6.6773 6.9084 6.9084 6.9450 6.9450 6.9929 6.9929 7.1072 7.1072 7.3490 7.3490 7.4346 7.4346 7.5672 7.5672 7.6882 7.6882 7.9134 7.9134 7.9436 7.9436 8.1298 8.1298 8.3716 8.3716 8.5485 8.5485 8.6187 8.6187 8.6779 8.6779 8.7835 8.7835 9.3467 9.3467 9.5190 9.5190 9.7976 9.7986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.6381 0.2164 ( 6482 PWs) bands (ev): 5.2398 5.2398 5.5750 5.5750 6.2256 6.2256 6.4774 6.4774 6.6545 6.6545 6.8046 6.8046 6.9112 6.9112 6.9619 6.9619 7.2749 7.2749 7.4126 7.4126 7.5244 7.5244 7.5983 7.5983 7.6446 7.6446 7.7455 7.7455 7.9017 7.9017 7.9171 7.9171 8.3149 8.3149 8.5505 8.5505 8.6147 8.6147 8.6362 8.6362 9.1244 9.1244 9.2896 9.2896 9.6628 9.6628 9.7873 9.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.8634-0.0000 ( 6491 PWs) bands (ev): 5.8258 5.8258 6.0323 6.0323 6.1489 6.1489 6.1849 6.1849 6.6220 6.6220 6.7117 6.7117 6.8362 6.8362 6.9237 6.9237 7.1533 7.1533 7.2720 7.2720 7.3502 7.3502 7.4734 7.4734 7.7725 7.7725 8.0333 8.0333 8.1366 8.1366 8.2575 8.2575 8.3596 8.3596 8.5125 8.5125 8.8033 8.8033 8.8506 8.8506 8.9500 8.9500 9.3580 9.3580 9.4493 9.4493 9.5239 9.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.8634 0.2164 ( 6480 PWs) bands (ev): 5.9556 5.9556 6.0768 6.0768 6.1298 6.1298 6.1384 6.1384 6.4878 6.4878 6.5265 6.5265 6.8728 6.8728 6.9385 6.9385 7.1780 7.1780 7.3354 7.3354 7.4991 7.4991 7.6551 7.6551 7.7117 7.7117 7.7817 7.7817 8.0508 8.0508 8.2261 8.2261 8.5756 8.5756 8.6103 8.6103 8.7204 8.7204 8.8409 8.8409 8.9459 8.9459 9.1967 9.1967 9.3113 9.3113 9.5806 9.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7138 0.0000 ( 6500 PWs) bands (ev): 5.3635 5.3635 5.9343 5.9343 6.0764 6.0764 6.2913 6.2913 6.6640 6.6640 6.8504 6.8504 6.9347 6.9347 6.9747 6.9747 7.1680 7.1680 7.2409 7.2409 7.2624 7.2624 7.6663 7.6663 7.7145 7.7145 7.7997 7.7997 8.0404 8.0404 8.2344 8.2344 8.4028 8.4028 8.5597 8.5597 8.6471 8.6471 8.9106 8.9106 9.0728 9.0728 9.1055 9.1055 9.2877 9.2877 9.4205 9.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0223 0.0223 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7138 0.2164 ( 6487 PWs) bands (ev): 5.4831 5.4831 5.7872 5.7872 6.1422 6.1422 6.3861 6.3861 6.4981 6.4981 6.7372 6.7372 6.8999 6.8999 6.9650 6.9650 7.1774 7.1774 7.2765 7.2765 7.4952 7.4952 7.5976 7.5976 7.6789 7.6789 7.8406 7.8406 8.0263 8.0263 8.2705 8.2705 8.4432 8.4432 8.5238 8.5238 8.6172 8.6172 8.7204 8.7204 8.9210 8.9210 9.0825 9.0825 9.3822 9.3822 9.5056 9.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4885 0.0000 ( 6478 PWs) bands (ev): 4.3052 4.3052 5.6519 5.6519 6.1150 6.1150 6.1524 6.1524 6.5566 6.5566 6.8854 6.8854 6.9111 6.9111 6.9939 6.9939 7.0350 7.0350 7.2230 7.2230 7.3012 7.3012 7.5190 7.5190 7.6507 7.6507 7.7722 7.7722 7.8927 7.8927 8.0350 8.0350 8.3480 8.3480 8.5170 8.5170 8.7160 8.7160 8.9413 8.9413 9.0337 9.0337 9.2051 9.2051 9.2841 9.2841 9.6038 9.6038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.2883 0.2883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.4885 0.2164 ( 6476 PWs) bands (ev): 4.5265 4.5265 5.1110 5.1110 6.2773 6.2773 6.4253 6.4253 6.5584 6.5584 6.6627 6.6627 6.9095 6.9095 6.9884 6.9884 7.0561 7.0561 7.2420 7.2420 7.4236 7.4236 7.4499 7.4499 7.7003 7.7003 7.8547 7.8547 7.9343 7.9343 8.0440 8.0440 8.1259 8.1259 8.3399 8.3399 8.8026 8.8026 8.8742 8.8742 9.1416 9.1416 9.2306 9.2306 9.4122 9.4122 9.5434 9.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.2632 0.0000 ( 6474 PWs) bands (ev): 3.4038 3.4038 5.1585 5.1585 5.6599 5.6599 5.9171 5.9171 6.3065 6.3065 6.5829 6.5829 6.6086 6.6086 6.7102 6.7102 7.0662 7.0662 7.3021 7.3021 7.4824 7.4824 7.6147 7.6147 7.6999 7.6999 7.7114 7.7114 7.7761 7.7761 8.1333 8.1333 8.2403 8.2403 8.6079 8.6079 9.0197 9.0197 9.1544 9.1544 9.2135 9.2135 9.5314 9.5314 9.8121 9.8123 9.9447 9.9455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5309 0.5309 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2632 0.2164 ( 6451 PWs) bands (ev): 3.6738 3.6738 4.4051 4.4051 5.9944 5.9944 6.1922 6.1922 6.3157 6.3157 6.4289 6.4289 6.6376 6.6376 6.7061 6.7061 7.1033 7.1033 7.2900 7.2900 7.5013 7.5013 7.5177 7.5177 7.6878 7.6878 7.8175 7.8175 7.8838 7.8838 7.9842 7.9842 8.3705 8.3705 8.5068 8.5068 9.0732 9.0732 9.2123 9.2123 9.3001 9.3001 9.3859 9.3859 9.7311 9.7312 9.8209 9.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0379-0.0000 ( 6437 PWs) bands (ev): 2.9971 2.9971 4.9176 4.9176 5.3851 5.3851 5.7593 5.7593 6.2922 6.2922 6.4223 6.4223 6.4393 6.4393 6.4978 6.4978 6.9635 6.9635 7.3797 7.3797 7.6071 7.6071 7.7301 7.7301 7.7681 7.7681 7.7942 7.7942 7.9794 7.9794 8.0594 8.0594 8.2604 8.2604 8.7238 8.7238 9.0147 9.0147 9.2199 9.2199 9.6019 9.6019 9.8595 9.8595 10.0026 10.0026 10.1101 10.1846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6200 0.6200 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0379 0.2164 ( 6453 PWs) bands (ev): 3.2834 3.2834 4.0671 4.0671 5.8213 5.8213 6.0572 6.0572 6.2061 6.2061 6.2683 6.2683 6.4595 6.4595 6.5613 6.5613 7.0685 7.0685 7.5069 7.5069 7.6145 7.6145 7.6785 7.6785 7.6950 7.6950 7.8077 7.8077 7.8552 7.8552 7.9427 7.9427 8.5323 8.5323 8.6989 8.6989 9.1066 9.1066 9.3140 9.3140 9.5303 9.5304 9.7269 9.7269 9.8002 9.8002 9.9532 9.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3749-0.0000 ( 6470 PWs) bands (ev): 4.0624 4.0624 5.5241 5.5241 6.0043 6.0043 6.4656 6.4656 6.6365 6.6365 6.8430 6.8430 6.9601 6.9601 7.1186 7.1186 7.1967 7.1967 7.2200 7.2200 7.2648 7.2648 7.5558 7.5558 7.6185 7.6185 7.6829 7.6829 7.9307 7.9307 8.0334 8.0334 8.2998 8.2998 8.5657 8.5657 8.7368 8.7368 8.9623 8.9623 9.0606 9.0606 9.2406 9.2406 9.3082 9.3082 9.6334 9.6334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9872 0.9872 0.0531 0.0531 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3749 0.2164 ( 6469 PWs) bands (ev): 4.2926 4.2926 4.9110 4.9110 6.4307 6.4307 6.5351 6.5351 6.6838 6.6838 6.7725 6.7725 6.8846 6.8846 7.0715 7.0715 7.1309 7.1309 7.2454 7.2454 7.4754 7.4754 7.5029 7.5029 7.6317 7.6317 7.7502 7.7502 7.9354 7.9354 8.0470 8.0470 8.1736 8.1736 8.3342 8.3342 8.7878 8.7878 8.8610 8.8610 9.1608 9.1608 9.2357 9.2357 9.4808 9.4808 9.6756 9.6757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6002-0.0000 ( 6486 PWs) bands (ev): 5.1139 5.1139 5.8212 5.8212 6.1033 6.1033 6.3972 6.3972 6.6773 6.6773 6.9084 6.9084 6.9450 6.9450 6.9929 6.9929 7.1072 7.1072 7.3490 7.3490 7.4346 7.4346 7.5672 7.5672 7.6882 7.6882 7.9134 7.9134 7.9436 7.9436 8.1298 8.1298 8.3716 8.3716 8.5485 8.5485 8.6187 8.6187 8.6779 8.6779 8.7835 8.7835 9.3467 9.3467 9.5190 9.5190 9.7976 9.7980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.6002 0.2164 ( 6482 PWs) bands (ev): 5.2398 5.2398 5.5750 5.5750 6.2256 6.2256 6.4774 6.4774 6.6545 6.6545 6.8046 6.8046 6.9112 6.9112 6.9619 6.9619 7.2749 7.2749 7.4126 7.4126 7.5244 7.5244 7.5983 7.5983 7.6446 7.6446 7.7455 7.7455 7.9017 7.9017 7.9171 7.9171 8.3149 8.3149 8.5505 8.5505 8.6147 8.6147 8.6362 8.6362 9.1244 9.1244 9.2896 9.2896 9.6627 9.6628 9.7872 9.7872 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8255-0.0000 ( 6481 PWs) bands (ev): 5.8731 5.8731 5.9601 5.9601 6.1318 6.1318 6.3105 6.3105 6.4854 6.4854 6.7337 6.7337 6.7960 6.7960 6.9636 6.9636 7.1295 7.1295 7.3098 7.3098 7.3388 7.3388 7.4256 7.4256 7.9171 7.9171 8.1359 8.1359 8.1565 8.1565 8.2450 8.2450 8.4176 8.4176 8.4467 8.4467 8.5241 8.5241 8.8317 8.8317 8.9499 8.9499 9.3766 9.3766 9.4126 9.4126 9.4834 9.4834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.8255 0.2164 ( 6480 PWs) bands (ev): 5.9984 5.9984 6.0414 6.0414 6.1315 6.1315 6.3044 6.3044 6.3255 6.3255 6.4269 6.4269 6.8832 6.8832 6.9380 6.9380 7.2547 7.2547 7.2732 7.2732 7.4876 7.4876 7.7017 7.7017 7.7603 7.7603 7.8340 7.8340 8.1419 8.1419 8.2207 8.2207 8.5013 8.5013 8.5160 8.5160 8.6981 8.6981 8.7805 8.7805 9.0371 9.0371 9.0840 9.0840 9.2884 9.2884 9.6938 9.6943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2395 0.2395 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.0508-0.0000 ( 6502 PWs) bands (ev): 5.5042 5.5042 5.8669 5.8669 6.2592 6.2592 6.2857 6.2857 6.5669 6.5669 6.6926 6.6926 6.8712 6.8712 7.0304 7.0304 7.1540 7.1540 7.2128 7.2128 7.4128 7.4128 7.6069 7.6069 7.7129 7.7129 7.7325 7.7325 8.2322 8.2322 8.2599 8.2599 8.3410 8.3410 8.5457 8.5457 8.5758 8.5758 8.8080 8.8080 8.9623 8.9623 9.1211 9.1211 9.2468 9.2468 9.4735 9.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.2500 1.0508 0.2164 ( 6489 PWs) bands (ev): 5.6479 5.6479 5.9656 5.9656 6.0239 6.0239 6.2204 6.2204 6.5500 6.5500 6.6607 6.6607 6.8361 6.8361 6.8796 6.8796 7.2497 7.2497 7.3289 7.3289 7.5063 7.5063 7.6522 7.6522 7.6722 7.6722 7.8293 7.8293 8.1689 8.1689 8.2871 8.2871 8.4385 8.4385 8.5021 8.5021 8.5997 8.5997 8.7403 8.7403 8.8625 8.8625 8.9280 8.9280 9.2197 9.2197 9.3601 9.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5263 0.0000 ( 6478 PWs) bands (ev): 4.6635 4.6635 5.7090 5.7090 5.8716 5.8716 6.2932 6.2932 6.5047 6.5047 6.7103 6.7103 6.7761 6.7761 6.9307 6.9307 6.9726 6.9726 7.2568 7.2568 7.3263 7.3263 7.4336 7.4336 7.6699 7.6699 7.8024 7.8024 7.9040 7.9040 8.2042 8.2042 8.2371 8.2371 8.4580 8.4580 8.7314 8.7314 8.7635 8.7635 8.9926 8.9926 9.0760 9.0760 9.3705 9.3705 9.4790 9.4791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8926 0.8926 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5263 0.2164 ( 6484 PWs) bands (ev): 4.8705 4.8705 5.4023 5.4023 5.9108 5.9108 6.3058 6.3058 6.4815 6.4815 6.5690 6.5690 6.8262 6.8262 6.9302 6.9302 7.0010 7.0010 7.2233 7.2233 7.3781 7.3781 7.4393 7.4393 7.7525 7.7525 7.8097 7.8097 8.0039 8.0039 8.0701 8.0701 8.2704 8.2704 8.3523 8.3523 8.7781 8.7781 8.7949 8.7949 8.9794 8.9794 9.0626 9.0626 9.3765 9.3765 9.4263 9.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0461 0.0461 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3010 0.0000 ( 6459 PWs) bands (ev): 3.7825 3.7825 5.3090 5.3090 5.6031 5.6031 5.8356 5.8356 6.0538 6.0538 6.3941 6.3941 6.6263 6.6263 6.6858 6.6858 7.1463 7.1463 7.1728 7.1728 7.3503 7.3503 7.5513 7.5513 7.5988 7.5988 7.6852 7.6852 7.8267 7.8267 8.0769 8.0769 8.2416 8.2416 8.6774 8.6774 8.9261 8.9261 8.9469 8.9469 9.3342 9.3342 9.3674 9.3674 9.6518 9.6518 9.8455 9.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3010 0.2164 ( 6467 PWs) bands (ev): 4.0367 4.0367 4.7055 4.7055 5.7662 5.7662 5.9847 5.9847 6.1959 6.1959 6.3261 6.3261 6.5420 6.5420 6.6155 6.6155 7.1139 7.1139 7.1427 7.1427 7.3730 7.3730 7.4876 7.4876 7.6103 7.6103 7.7177 7.7177 7.9238 7.9238 8.0541 8.0541 8.4247 8.4247 8.6235 8.6235 8.9116 8.9116 8.9489 8.9489 9.2981 9.2981 9.3905 9.3905 9.6934 9.6934 9.8457 9.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0757-0.0000 ( 6443 PWs) bands (ev): 3.3052 3.3052 5.0401 5.0401 5.5235 5.5235 5.5819 5.5819 5.9777 5.9777 6.2612 6.2612 6.4279 6.4279 6.5138 6.5138 7.1033 7.1033 7.3779 7.3779 7.5212 7.5212 7.6092 7.6092 7.6812 7.6812 7.7041 7.7041 7.8052 7.8052 7.9956 7.9956 8.2907 8.2907 8.7168 8.7168 9.0719 9.0719 9.2223 9.2223 9.4064 9.4064 9.6561 9.6561 9.7086 9.7086 10.1642 10.1643 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0238 0.0238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0757 0.2164 ( 6442 PWs) bands (ev): 3.5787 3.5787 4.3115 4.3115 5.7120 5.7120 5.9155 5.9155 6.0466 6.0466 6.2095 6.2095 6.3509 6.3509 6.4515 6.4515 7.1076 7.1076 7.3505 7.3505 7.5384 7.5384 7.5931 7.5931 7.6223 7.6223 7.7000 7.7000 7.8713 7.8713 7.9649 7.9649 8.5465 8.5465 8.7153 8.7153 9.0956 9.0956 9.1269 9.1269 9.4297 9.4297 9.5560 9.5560 9.8227 9.8227 10.1390 10.1397 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1496-0.0000 ( 6474 PWs) bands (ev): 3.4038 3.4038 5.1585 5.1585 5.6599 5.6599 5.9171 5.9171 6.3065 6.3065 6.5829 6.5829 6.6086 6.6086 6.7102 6.7102 7.0662 7.0662 7.3021 7.3021 7.4824 7.4824 7.6147 7.6147 7.6999 7.6999 7.7114 7.7114 7.7761 7.7761 8.1333 8.1333 8.2403 8.2403 8.6079 8.6079 9.0197 9.0197 9.1544 9.1544 9.2135 9.2135 9.5314 9.5314 9.8119 9.8122 9.9446 9.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5309 0.5309 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1496 0.2164 ( 6451 PWs) bands (ev): 3.6738 3.6738 4.4051 4.4051 5.9944 5.9944 6.1922 6.1922 6.3157 6.3157 6.4289 6.4289 6.6376 6.6376 6.7061 6.7061 7.1033 7.1033 7.2900 7.2900 7.5013 7.5013 7.5177 7.5177 7.6878 7.6878 7.8175 7.8175 7.8838 7.8838 7.9842 7.9842 8.3705 8.3705 8.5068 8.5068 9.0732 9.0732 9.2123 9.2123 9.3001 9.3001 9.3859 9.3859 9.7310 9.7310 9.8209 9.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5623-0.0000 ( 6489 PWs) bands (ev): 5.2056 5.2056 5.8827 5.8827 6.1687 6.1687 6.1935 6.1935 6.8061 6.8061 6.8995 6.8995 6.9308 6.9308 6.9811 6.9811 7.0867 7.0867 7.3007 7.3007 7.3196 7.3196 7.6196 7.6196 7.6708 7.6708 7.8679 7.8679 7.9764 7.9764 8.2041 8.2041 8.4314 8.4314 8.5594 8.5594 8.5688 8.5688 8.9049 8.9049 8.9742 8.9742 9.1673 9.1673 9.4068 9.4068 9.4748 9.4749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9697 0.9697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.5623 0.2164 ( 6486 PWs) bands (ev): 5.3261 5.3261 5.6482 5.6482 6.2901 6.2901 6.3365 6.3365 6.6160 6.6160 6.7606 6.7606 6.9569 6.9569 6.9745 6.9745 7.1860 7.1860 7.3728 7.3728 7.4882 7.4882 7.5378 7.5378 7.6606 7.6606 7.8068 7.8068 7.9269 7.9269 8.0946 8.0946 8.4054 8.4054 8.5543 8.5543 8.6012 8.6012 8.7250 8.7250 9.0314 9.0314 9.2238 9.2239 9.5475 9.5476 9.6077 9.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3244 0.3244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7876-0.0000 ( 6491 PWs) bands (ev): 5.8258 5.8258 6.0323 6.0323 6.1489 6.1489 6.1849 6.1849 6.6220 6.6220 6.7117 6.7117 6.8362 6.8362 6.9237 6.9237 7.1533 7.1533 7.2720 7.2720 7.3502 7.3502 7.4734 7.4734 7.7725 7.7725 8.0333 8.0333 8.1366 8.1366 8.2575 8.2575 8.3596 8.3596 8.5125 8.5125 8.8033 8.8033 8.8506 8.8506 8.9500 8.9500 9.3580 9.3580 9.4493 9.4493 9.5239 9.5240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.7876 0.2164 ( 6480 PWs) bands (ev): 5.9556 5.9556 6.0768 6.0768 6.1298 6.1298 6.1384 6.1384 6.4878 6.4878 6.5265 6.5265 6.8728 6.8728 6.9385 6.9385 7.1780 7.1780 7.3354 7.3354 7.4991 7.4991 7.6551 7.6551 7.7117 7.7117 7.7817 7.7817 8.0508 8.0508 8.2261 8.2261 8.5756 8.5756 8.6103 8.6103 8.7204 8.7204 8.8409 8.8409 8.9459 8.9459 9.1967 9.1967 9.3113 9.3113 9.5803 9.5803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0130-0.0000 ( 6502 PWs) bands (ev): 5.5042 5.5042 5.8669 5.8669 6.2592 6.2592 6.2857 6.2857 6.5669 6.5669 6.6926 6.6926 6.8712 6.8712 7.0304 7.0304 7.1540 7.1540 7.2128 7.2128 7.4128 7.4128 7.6069 7.6069 7.7129 7.7129 7.7325 7.7325 8.2322 8.2322 8.2599 8.2599 8.3410 8.3410 8.5457 8.5457 8.5758 8.5758 8.8080 8.8080 8.9623 8.9623 9.1211 9.1211 9.2468 9.2468 9.4735 9.4736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9871 0.9871 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.0130 0.2164 ( 6489 PWs) bands (ev): 5.6479 5.6479 5.9656 5.9656 6.0239 6.0239 6.2204 6.2204 6.5500 6.5500 6.6607 6.6607 6.8361 6.8361 6.8796 6.8796 7.2497 7.2497 7.3289 7.3289 7.5063 7.5063 7.6522 7.6522 7.6722 7.6722 7.8293 7.8293 8.1689 8.1689 8.2871 8.2871 8.4385 8.4385 8.5021 8.5021 8.5997 8.5997 8.7403 8.7403 8.8625 8.8625 8.9280 8.9280 9.2197 9.2197 9.3601 9.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.2383-0.0000 ( 6483 PWs) bands (ev): 4.9431 4.9431 5.4337 5.4337 5.9737 5.9737 6.4606 6.4606 6.5131 6.5131 6.5341 6.5341 6.6069 6.6069 6.9098 6.9098 6.9914 6.9914 7.2965 7.2965 7.3081 7.3081 7.4104 7.4104 7.5825 7.5825 7.9246 7.9246 7.9858 7.9858 8.0738 8.0738 8.2859 8.2859 8.4316 8.4316 8.7064 8.7064 8.7802 8.7802 8.8422 8.8422 9.0550 9.0550 9.4386 9.4386 9.4553 9.4554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0780 0.0780 0.0000 0.0000 0.0000 0.0000 k = 0.3750 1.2383 0.2164 ( 6477 PWs) bands (ev): 5.1347 5.1347 5.5908 5.5908 5.6667 5.6667 6.0998 6.0998 6.5123 6.5123 6.5608 6.5608 6.7304 6.7304 6.9102 6.9102 6.9962 6.9962 7.2143 7.2143 7.3670 7.3670 7.4401 7.4401 7.6996 7.6996 7.8966 7.8966 7.9661 7.9661 8.1090 8.1090 8.3518 8.3518 8.3783 8.3783 8.7494 8.7494 8.8196 8.8196 8.8280 8.8280 8.9896 8.9896 9.3119 9.3119 9.4018 9.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9117 0.9117 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3389 0.0000 ( 6464 PWs) bands (ev): 4.2639 4.2639 5.0760 5.0760 5.4474 5.4474 6.0056 6.0056 6.0735 6.0735 6.2285 6.2285 6.5275 6.5275 6.6290 6.6290 6.9380 6.9380 7.2040 7.2040 7.2713 7.2713 7.5246 7.5246 7.5497 7.5497 7.7857 7.7857 7.8770 7.8770 8.0833 8.0833 8.1942 8.1942 8.6491 8.6491 8.8510 8.8510 8.9857 8.9857 9.1488 9.1488 9.3468 9.3468 9.5866 9.5866 9.7929 9.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9322 0.9322 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.3389 0.2164 ( 6472 PWs) bands (ev): 4.4923 4.4923 5.0572 5.0572 5.2908 5.2908 5.7639 5.7639 6.1255 6.1255 6.2909 6.2909 6.4380 6.4380 6.5313 6.5313 7.0394 7.0394 7.1004 7.1004 7.2963 7.2963 7.4844 7.4844 7.5518 7.5518 7.6919 7.6919 7.9576 7.9576 8.1001 8.1001 8.5015 8.5015 8.7062 8.7062 8.8132 8.8132 8.9038 8.9038 9.1833 9.1833 9.2759 9.2759 9.7332 9.7332 9.8127 9.8128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1136-0.0000 ( 6422 PWs) bands (ev): 3.7765 3.7765 5.1392 5.1392 5.1944 5.1944 5.7448 5.7448 5.7846 5.7846 6.0835 6.0835 6.3726 6.3726 6.4821 6.4821 7.1518 7.1518 7.1842 7.1842 7.4435 7.4435 7.5162 7.5162 7.5960 7.5960 7.6342 7.6342 7.8382 7.8382 7.9933 7.9933 8.3326 8.3326 8.6648 8.6648 9.0105 9.0105 9.2144 9.2144 9.3874 9.3874 9.5260 9.5260 9.5736 9.5736 9.9834 9.9834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6904 0.6904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1136 0.2164 ( 6458 PWs) bands (ev): 4.0278 4.0278 4.6717 4.6717 5.3303 5.3303 5.6678 5.6678 5.9833 5.9833 6.0869 6.0869 6.2849 6.2849 6.3488 6.3488 7.0909 7.0909 7.1576 7.1576 7.4715 7.4715 7.5116 7.5116 7.5689 7.5689 7.6263 7.6263 7.8969 7.8969 7.9746 7.9746 8.6340 8.6340 8.7394 8.7394 8.8957 8.8957 9.1095 9.1095 9.4061 9.4061 9.4400 9.4400 9.9261 9.9262 9.9744 9.9744 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1117-0.0000 ( 6459 PWs) bands (ev): 3.7825 3.7825 5.3090 5.3090 5.6031 5.6031 5.8356 5.8356 6.0538 6.0538 6.3941 6.3941 6.6263 6.6263 6.6858 6.6858 7.1463 7.1463 7.1728 7.1728 7.3503 7.3503 7.5513 7.5513 7.5988 7.5988 7.6852 7.6852 7.8267 7.8267 8.0769 8.0769 8.2416 8.2416 8.6774 8.6774 8.9261 8.9261 8.9469 8.9469 9.3342 9.3342 9.3674 9.3674 9.6518 9.6518 9.8455 9.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1117 0.2164 ( 6467 PWs) bands (ev): 4.0367 4.0367 4.7055 4.7055 5.7662 5.7662 5.9847 5.9847 6.1959 6.1959 6.3261 6.3261 6.5420 6.5420 6.6155 6.6155 7.1139 7.1139 7.1427 7.1427 7.3730 7.3730 7.4876 7.4876 7.6103 7.6103 7.7177 7.7177 7.9238 7.9238 8.0541 8.0541 8.4247 8.4247 8.6235 8.6235 8.9116 8.9116 8.9489 8.9489 9.2981 9.2981 9.3905 9.3905 9.6933 9.6934 9.8457 9.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3370-0.0000 ( 6478 PWs) bands (ev): 4.3052 4.3052 5.6519 5.6519 6.1150 6.1150 6.1524 6.1524 6.5566 6.5566 6.8854 6.8854 6.9111 6.9111 6.9939 6.9939 7.0350 7.0350 7.2230 7.2230 7.3012 7.3012 7.5190 7.5190 7.6507 7.6507 7.7722 7.7722 7.8927 7.8927 8.0350 8.0350 8.3480 8.3480 8.5170 8.5170 8.7160 8.7160 8.9413 8.9413 9.0337 9.0337 9.2051 9.2051 9.2841 9.2841 9.6038 9.6039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.2883 0.2883 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.3370 0.2164 ( 6476 PWs) bands (ev): 4.5265 4.5265 5.1110 5.1110 6.2773 6.2773 6.4253 6.4253 6.5584 6.5584 6.6627 6.6627 6.9095 6.9095 6.9884 6.9884 7.0561 7.0561 7.2420 7.2420 7.4236 7.4236 7.4499 7.4499 7.7003 7.7003 7.8547 7.8547 7.9343 7.9343 8.0440 8.0440 8.1259 8.1259 8.3399 8.3399 8.8026 8.8026 8.8742 8.8742 9.1416 9.1416 9.2306 9.2306 9.4122 9.4122 9.5434 9.5434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.7498 0.0000 ( 6504 PWs) bands (ev): 5.8058 5.8058 6.0308 6.0308 6.1123 6.1123 6.2593 6.2593 6.5994 6.5994 6.6500 6.6500 6.9018 6.9018 7.0257 7.0257 7.1642 7.1642 7.2619 7.2619 7.2715 7.2715 7.5328 7.5328 7.6744 7.6744 7.9958 7.9958 8.0044 8.0044 8.3545 8.3545 8.3696 8.3696 8.5271 8.5271 8.7910 8.7910 8.9227 8.9227 9.1139 9.1139 9.4069 9.4069 9.4861 9.4861 9.5351 9.5351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.7498 0.2164 ( 6492 PWs) bands (ev): 5.9639 5.9639 5.9946 5.9946 6.1072 6.1072 6.1664 6.1664 6.5598 6.5598 6.6191 6.6191 6.8583 6.8583 6.9424 6.9424 7.1600 7.1600 7.2913 7.2913 7.5693 7.5693 7.6007 7.6007 7.6767 7.6767 7.7159 7.7159 8.0325 8.0325 8.1478 8.1478 8.6590 8.6590 8.6881 8.6881 8.7651 8.7651 8.8796 8.8796 8.9848 8.9848 9.1950 9.1950 9.3226 9.3226 9.4696 9.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9362 0.9362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5245 0.0000 ( 6500 PWs) bands (ev): 5.3635 5.3635 5.9343 5.9343 6.0764 6.0764 6.2913 6.2913 6.6640 6.6640 6.8504 6.8504 6.9347 6.9347 6.9747 6.9747 7.1680 7.1680 7.2409 7.2409 7.2624 7.2624 7.6663 7.6663 7.7145 7.7145 7.7997 7.7997 8.0404 8.0404 8.2344 8.2344 8.4028 8.4028 8.5597 8.5597 8.6471 8.6471 8.9106 8.9106 9.0728 9.0728 9.1055 9.1055 9.2877 9.2877 9.4205 9.4205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0223 0.0223 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5245 0.2164 ( 6487 PWs) bands (ev): 5.4831 5.4831 5.7872 5.7872 6.1422 6.1422 6.3861 6.3861 6.4981 6.4981 6.7372 6.7372 6.8999 6.8999 6.9650 6.9650 7.1774 7.1774 7.2765 7.2765 7.4952 7.4952 7.5976 7.5976 7.6789 7.6789 7.8406 7.8406 8.0263 8.0263 8.2705 8.2705 8.4432 8.4432 8.5238 8.5238 8.6172 8.6172 8.7204 8.7204 8.9210 8.9210 9.0825 9.0825 9.3822 9.3822 9.5056 9.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2992 0.0000 ( 6478 PWs) bands (ev): 4.6635 4.6635 5.7090 5.7090 5.8716 5.8716 6.2932 6.2932 6.5047 6.5047 6.7103 6.7103 6.7761 6.7761 6.9307 6.9307 6.9726 6.9726 7.2568 7.2568 7.3263 7.3263 7.4336 7.4336 7.6699 7.6699 7.8024 7.8024 7.9040 7.9040 8.2042 8.2042 8.2371 8.2371 8.4580 8.4580 8.7314 8.7314 8.7635 8.7635 8.9926 8.9926 9.0760 9.0760 9.3705 9.3705 9.4790 9.4791 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8926 0.8926 0.0177 0.0177 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2992 0.2164 ( 6484 PWs) bands (ev): 4.8705 4.8705 5.4023 5.4023 5.9108 5.9108 6.3058 6.3058 6.4815 6.4815 6.5690 6.5690 6.8262 6.8262 6.9302 6.9302 7.0010 7.0010 7.2233 7.2233 7.3781 7.3781 7.4393 7.4393 7.7525 7.7525 7.8097 7.8097 8.0039 8.0039 8.0701 8.0701 8.2704 8.2704 8.3523 8.3523 8.7781 8.7781 8.7949 8.7949 8.9794 8.9794 9.0626 9.0626 9.3765 9.3765 9.4263 9.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0461 0.0461 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0739 0.0000 ( 6464 PWs) bands (ev): 4.2639 4.2639 5.0760 5.0760 5.4474 5.4474 6.0056 6.0056 6.0735 6.0735 6.2285 6.2285 6.5275 6.5275 6.6290 6.6290 6.9380 6.9380 7.2040 7.2040 7.2713 7.2713 7.5246 7.5246 7.5497 7.5497 7.7857 7.7857 7.8770 7.8770 8.0833 8.0833 8.1942 8.1942 8.6491 8.6491 8.8510 8.8510 8.9857 8.9857 9.1488 9.1488 9.3468 9.3468 9.5866 9.5866 9.7930 9.7930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9322 0.9322 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.0739 0.2164 ( 6472 PWs) bands (ev): 4.4923 4.4923 5.0572 5.0572 5.2908 5.2908 5.7639 5.7639 6.1255 6.1255 6.2909 6.2909 6.4380 6.4380 6.5313 6.5313 7.0394 7.0394 7.1004 7.1004 7.2963 7.2963 7.4844 7.4844 7.5518 7.5518 7.6919 7.6919 7.9576 7.9576 8.1001 8.1001 8.5015 8.5015 8.7062 8.7062 8.8132 8.8132 8.9038 8.9038 9.1833 9.1833 9.2759 9.2759 9.7332 9.7332 9.8125 9.8127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.6510 0.0000 ( 6440 PWs) bands (ev): 4.1871 4.1871 4.7038 4.7038 5.2722 5.2722 5.7549 5.7549 5.9223 5.9223 5.9909 5.9909 6.2618 6.2618 6.4580 6.4580 7.0206 7.0206 7.1984 7.1984 7.4141 7.4141 7.4913 7.4913 7.6051 7.6051 7.6156 7.6156 7.8608 7.8608 7.9839 7.9839 8.3615 8.3615 8.6321 8.6321 8.9388 8.9388 9.2763 9.2763 9.3054 9.3054 9.5171 9.5171 9.5723 9.5723 9.9030 9.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-1.6510 0.2164 ( 6484 PWs) bands (ev): 4.4102 4.4102 4.9174 4.9174 4.9584 4.9584 5.4559 5.4559 5.9294 5.9294 6.1638 6.1638 6.1716 6.1716 6.3005 6.3005 7.0740 7.0740 7.0877 7.0877 7.4459 7.4459 7.4777 7.4777 7.5486 7.5486 7.6110 7.6110 7.9118 7.9118 7.9737 7.9737 8.6674 8.6674 8.7381 8.7381 8.8357 8.8357 9.1116 9.1116 9.3955 9.3955 9.4179 9.4179 9.8771 9.8772 9.9992 10.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2253 0.2164 ( 6455 PWs) bands (ev): 3.4811 3.4811 4.2432 4.2432 6.0566 6.0566 6.3201 6.3201 6.3920 6.3920 6.5200 6.5200 6.6424 6.6424 6.7710 6.7710 7.0790 7.0790 7.4370 7.4370 7.5439 7.5439 7.5901 7.5901 7.6813 7.6813 7.8464 7.8464 7.8816 7.8816 7.9839 7.9839 8.4118 8.4118 8.5804 8.5804 9.1093 9.1093 9.1876 9.1876 9.3282 9.3282 9.4167 9.4168 9.6737 9.6737 9.7990 9.7991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4506 0.2164 ( 6469 PWs) bands (ev): 4.2926 4.2926 4.9110 4.9110 6.4307 6.4307 6.5351 6.5351 6.6838 6.6838 6.7725 6.7725 6.8846 6.8846 7.0715 7.0715 7.1309 7.1309 7.2454 7.2454 7.4754 7.4754 7.5029 7.5029 7.6317 7.6317 7.7502 7.7502 7.9354 7.9354 8.0470 8.0470 8.1736 8.1736 8.3342 8.3342 8.7878 8.7878 8.8610 8.8610 9.1608 9.1608 9.2357 9.2357 9.4808 9.4809 9.6758 9.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6759 0.2164 ( 6486 PWs) bands (ev): 5.3261 5.3261 5.6482 5.6482 6.2901 6.2901 6.3365 6.3365 6.6160 6.6160 6.7606 6.7606 6.9569 6.9569 6.9745 6.9745 7.1860 7.1860 7.3728 7.3728 7.4882 7.4882 7.5378 7.5378 7.6606 7.6606 7.8068 7.8068 7.9269 7.9269 8.0946 8.0946 8.4054 8.4054 8.5543 8.5543 8.6012 8.6012 8.7250 8.7250 9.0314 9.0314 9.2238 9.2238 9.5476 9.5476 9.6077 9.6077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3244 0.3244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.1874 0.2164 ( 6455 PWs) bands (ev): 3.4811 3.4811 4.2432 4.2432 6.0566 6.0566 6.3201 6.3201 6.3920 6.3920 6.5200 6.5200 6.6424 6.6424 6.7710 6.7710 7.0790 7.0790 7.4370 7.4370 7.5439 7.5439 7.5901 7.5901 7.6813 7.6813 7.8464 7.8464 7.8816 7.8816 7.9839 7.9839 8.4118 8.4118 8.5804 8.5804 9.1093 9.1093 9.1876 9.1876 9.3282 9.3282 9.4168 9.4168 9.6737 9.6737 9.7990 9.7991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.4128 0.2164 ( 6480 PWs) bands (ev): 4.2110 4.2110 4.8409 4.8409 6.4408 6.4408 6.6469 6.6469 6.7349 6.7349 6.7645 6.7645 6.8845 6.8845 7.0901 7.0901 7.1753 7.1753 7.2437 7.2437 7.5099 7.5099 7.5288 7.5288 7.6332 7.6332 7.6485 7.6485 7.9504 7.9504 8.0830 8.0830 8.1787 8.1787 8.3802 8.3802 8.7190 8.7190 8.8972 8.8972 9.1055 9.1055 9.1243 9.1243 9.5250 9.5250 9.7398 9.7398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0021 0.0021 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.6381 0.2164 ( 6482 PWs) bands (ev): 5.2398 5.2398 5.5750 5.5750 6.2256 6.2256 6.4774 6.4774 6.6545 6.6545 6.8046 6.8046 6.9112 6.9112 6.9619 6.9619 7.2749 7.2749 7.4126 7.4126 7.5244 7.5244 7.5983 7.5983 7.6446 7.6446 7.7455 7.7455 7.9017 7.9017 7.9171 7.9171 8.3149 8.3149 8.5505 8.5505 8.6147 8.6147 8.6362 8.6362 9.1244 9.1244 9.2896 9.2896 9.6628 9.6628 9.7872 9.7873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.8634 0.2164 ( 6480 PWs) bands (ev): 5.9556 5.9556 6.0768 6.0768 6.1298 6.1298 6.1384 6.1384 6.4878 6.4878 6.5265 6.5265 6.8728 6.8728 6.9385 6.9385 7.1780 7.1780 7.3354 7.3354 7.4991 7.4991 7.6551 7.6551 7.7117 7.7117 7.7817 7.7817 8.0508 8.0508 8.2261 8.2261 8.5756 8.5756 8.6103 8.6103 8.7204 8.7204 8.8409 8.8409 8.9459 8.9459 9.1967 9.1967 9.3113 9.3113 9.5803 9.5803 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.7138 0.2164 ( 6487 PWs) bands (ev): 5.4831 5.4831 5.7872 5.7872 6.1422 6.1422 6.3861 6.3861 6.4981 6.4981 6.7372 6.7372 6.8999 6.8999 6.9650 6.9650 7.1774 7.1774 7.2765 7.2765 7.4952 7.4952 7.5976 7.5976 7.6789 7.6789 7.8406 7.8406 8.0263 8.0263 8.2705 8.2705 8.4432 8.4432 8.5238 8.5238 8.6172 8.6172 8.7204 8.7204 8.9210 8.9210 9.0825 9.0825 9.3822 9.3822 9.5056 9.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.4885 0.2164 ( 6476 PWs) bands (ev): 4.5265 4.5265 5.1110 5.1110 6.2773 6.2773 6.4253 6.4253 6.5584 6.5584 6.6627 6.6627 6.9095 6.9095 6.9884 6.9884 7.0561 7.0561 7.2420 7.2420 7.4236 7.4236 7.4499 7.4499 7.7003 7.7003 7.8547 7.8547 7.9343 7.9343 8.0440 8.0440 8.1259 8.1259 8.3399 8.3399 8.8026 8.8026 8.8742 8.8742 9.1416 9.1416 9.2306 9.2306 9.4122 9.4122 9.5435 9.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1250 0.2632 0.2164 ( 6451 PWs) bands (ev): 3.6738 3.6738 4.4051 4.4051 5.9944 5.9944 6.1922 6.1922 6.3157 6.3157 6.4289 6.4289 6.6376 6.6376 6.7061 6.7061 7.1033 7.1033 7.2900 7.2900 7.5013 7.5013 7.5177 7.5177 7.6878 7.6878 7.8175 7.8175 7.8838 7.8838 7.9842 7.9842 8.3705 8.3705 8.5068 8.5068 9.0732 9.0732 9.2123 9.2123 9.3001 9.3001 9.3859 9.3859 9.7310 9.7310 9.8209 9.8209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.0379 0.2164 ( 6453 PWs) bands (ev): 3.2834 3.2834 4.0671 4.0671 5.8213 5.8213 6.0572 6.0572 6.2061 6.2061 6.2683 6.2683 6.4595 6.4595 6.5613 6.5613 7.0685 7.0685 7.5069 7.5069 7.6145 7.6145 7.6785 7.6785 7.6950 7.6950 7.8077 7.8077 7.8552 7.8552 7.9427 7.9427 8.5323 8.5323 8.6989 8.6989 9.1066 9.1066 9.3140 9.3140 9.5304 9.5304 9.7269 9.7269 9.8001 9.8002 9.9533 9.9533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.3749 0.2164 ( 6469 PWs) bands (ev): 4.2926 4.2926 4.9110 4.9110 6.4307 6.4307 6.5351 6.5351 6.6838 6.6838 6.7725 6.7725 6.8846 6.8846 7.0715 7.0715 7.1309 7.1309 7.2454 7.2454 7.4754 7.4754 7.5029 7.5029 7.6317 7.6317 7.7502 7.7502 7.9354 7.9354 8.0470 8.0470 8.1736 8.1736 8.3342 8.3342 8.7878 8.7878 8.8610 8.8610 9.1608 9.1608 9.2357 9.2357 9.4808 9.4809 9.6756 9.6758 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2500-0.6002 0.2164 ( 6482 PWs) bands (ev): 5.2398 5.2398 5.5750 5.5750 6.2256 6.2256 6.4774 6.4774 6.6545 6.6545 6.8046 6.8046 6.9112 6.9112 6.9619 6.9619 7.2749 7.2749 7.4126 7.4126 7.5244 7.5244 7.5983 7.5983 7.6446 7.6446 7.7455 7.7455 7.9017 7.9017 7.9171 7.9171 8.3149 8.3149 8.5505 8.5505 8.6147 8.6147 8.6362 8.6362 9.1244 9.1244 9.2896 9.2896 9.6628 9.6628 9.7874 9.7875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.8255 0.2164 ( 6480 PWs) bands (ev): 5.9984 5.9984 6.0414 6.0414 6.1315 6.1315 6.3044 6.3044 6.3255 6.3255 6.4269 6.4269 6.8832 6.8832 6.9380 6.9380 7.2547 7.2547 7.2732 7.2732 7.4876 7.4876 7.7017 7.7017 7.7603 7.7603 7.8340 7.8340 8.1419 8.1419 8.2207 8.2207 8.5013 8.5013 8.5160 8.5160 8.6981 8.6981 8.7805 8.7805 9.0371 9.0371 9.0840 9.0840 9.2884 9.2884 9.6937 9.6947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2395 0.2395 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 k =-0.2500-1.0508 0.2164 ( 6489 PWs) bands (ev): 5.6479 5.6479 5.9656 5.9656 6.0239 6.0239 6.2204 6.2204 6.5500 6.5500 6.6607 6.6607 6.8361 6.8361 6.8796 6.8796 7.2497 7.2497 7.3289 7.3289 7.5063 7.5063 7.6522 7.6522 7.6722 7.6722 7.8293 7.8293 8.1689 8.1689 8.2871 8.2871 8.4385 8.4385 8.5021 8.5021 8.5997 8.5997 8.7403 8.7403 8.8625 8.8625 8.9280 8.9280 9.2197 9.2197 9.3601 9.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.5263 0.2164 ( 6484 PWs) bands (ev): 4.8705 4.8705 5.4023 5.4023 5.9108 5.9108 6.3058 6.3058 6.4815 6.4815 6.5690 6.5690 6.8262 6.8262 6.9302 6.9302 7.0010 7.0010 7.2233 7.2233 7.3781 7.3781 7.4393 7.4393 7.7525 7.7525 7.8097 7.8097 8.0039 8.0039 8.0701 8.0701 8.2704 8.2704 8.3523 8.3523 8.7781 8.7781 8.7949 8.7949 8.9794 8.9794 9.0626 9.0626 9.3765 9.3765 9.4263 9.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0461 0.0461 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.3010 0.2164 ( 6467 PWs) bands (ev): 4.0367 4.0367 4.7055 4.7055 5.7662 5.7662 5.9847 5.9847 6.1959 6.1959 6.3261 6.3261 6.5420 6.5420 6.6155 6.6155 7.1139 7.1139 7.1427 7.1427 7.3730 7.3730 7.4876 7.4876 7.6103 7.6103 7.7177 7.7177 7.9238 7.9238 8.0541 8.0541 8.4247 8.4247 8.6235 8.6235 8.9116 8.9116 8.9489 8.9489 9.2981 9.2981 9.3905 9.3905 9.6933 9.6933 9.8456 9.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500 0.0757 0.2164 ( 6442 PWs) bands (ev): 3.5787 3.5787 4.3115 4.3115 5.7120 5.7120 5.9155 5.9155 6.0466 6.0466 6.2095 6.2095 6.3509 6.3509 6.4515 6.4515 7.1076 7.1076 7.3505 7.3505 7.5384 7.5384 7.5931 7.5931 7.6223 7.6223 7.7000 7.7000 7.8713 7.8713 7.9649 7.9649 8.5465 8.5465 8.7153 8.7153 9.0956 9.0956 9.1269 9.1269 9.4297 9.4297 9.5560 9.5560 9.8227 9.8227 10.1384 10.1386 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0043 0.0043 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.1496 0.2164 ( 6451 PWs) bands (ev): 3.6738 3.6738 4.4051 4.4051 5.9944 5.9944 6.1922 6.1922 6.3157 6.3157 6.4289 6.4289 6.6376 6.6376 6.7061 6.7061 7.1033 7.1033 7.2900 7.2900 7.5013 7.5013 7.5177 7.5177 7.6878 7.6878 7.8175 7.8175 7.8838 7.8838 7.9842 7.9842 8.3705 8.3705 8.5068 8.5068 9.0732 9.0732 9.2123 9.2123 9.3001 9.3001 9.3859 9.3859 9.7312 9.7313 9.8209 9.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.5623 0.2164 ( 6486 PWs) bands (ev): 5.3261 5.3261 5.6482 5.6482 6.2901 6.2901 6.3365 6.3365 6.6160 6.6160 6.7606 6.7606 6.9569 6.9569 6.9745 6.9745 7.1860 7.1860 7.3728 7.3728 7.4882 7.4882 7.5378 7.5378 7.6606 7.6606 7.8068 7.8068 7.9269 7.9269 8.0946 8.0946 8.4054 8.4054 8.5543 8.5543 8.6012 8.6012 8.7250 8.7250 9.0314 9.0314 9.2238 9.2239 9.5475 9.5476 9.6079 9.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3244 0.3244 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.7876 0.2164 ( 6480 PWs) bands (ev): 5.9556 5.9556 6.0768 6.0768 6.1298 6.1298 6.1384 6.1384 6.4878 6.4878 6.5265 6.5265 6.8728 6.8728 6.9385 6.9385 7.1780 7.1780 7.3354 7.3354 7.4991 7.4991 7.6551 7.6551 7.7117 7.7117 7.7817 7.7817 8.0508 8.0508 8.2261 8.2261 8.5756 8.5756 8.6103 8.6103 8.7204 8.7204 8.8409 8.8409 8.9459 8.9459 9.1967 9.1967 9.3113 9.3113 9.5807 9.5807 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-1.0130 0.2164 ( 6489 PWs) bands (ev): 5.6479 5.6479 5.9656 5.9656 6.0239 6.0239 6.2204 6.2204 6.5500 6.5500 6.6607 6.6607 6.8361 6.8361 6.8796 6.8796 7.2497 7.2497 7.3289 7.3289 7.5063 7.5063 7.6522 7.6522 7.6722 7.6722 7.8293 7.8293 8.1689 8.1689 8.2871 8.2871 8.4385 8.4385 8.5021 8.5021 8.5997 8.5997 8.7403 8.7403 8.8625 8.8625 8.9280 8.9280 9.2197 9.2197 9.3601 9.3601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 k =-0.3750-1.2383 0.2164 ( 6477 PWs) bands (ev): 5.1347 5.1347 5.5908 5.5908 5.6667 5.6667 6.0998 6.0998 6.5123 6.5123 6.5608 6.5608 6.7304 6.7304 6.9102 6.9102 6.9962 6.9962 7.2143 7.2143 7.3670 7.3670 7.4401 7.4401 7.6996 7.6996 7.8966 7.8966 7.9661 7.9661 8.1090 8.1090 8.3518 8.3518 8.3783 8.3783 8.7494 8.7494 8.8196 8.8196 8.8280 8.8280 8.9896 8.9896 9.3119 9.3119 9.4018 9.4018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9117 0.9117 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.3389 0.2164 ( 6472 PWs) bands (ev): 4.4923 4.4923 5.0572 5.0572 5.2908 5.2908 5.7639 5.7639 6.1255 6.1255 6.2909 6.2909 6.4380 6.4380 6.5313 6.5313 7.0394 7.0394 7.1004 7.1004 7.2963 7.2963 7.4844 7.4844 7.5518 7.5518 7.6919 7.6919 7.9576 7.9576 8.1001 8.1001 8.5015 8.5015 8.7062 8.7062 8.8132 8.8132 8.9038 8.9038 9.1833 9.1833 9.2759 9.2759 9.7332 9.7332 9.8125 9.8125 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750 0.1136 0.2164 ( 6458 PWs) bands (ev): 4.0278 4.0278 4.6717 4.6717 5.3303 5.3303 5.6678 5.6678 5.9833 5.9833 6.0869 6.0869 6.2849 6.2849 6.3488 6.3488 7.0909 7.0909 7.1576 7.1576 7.4715 7.4715 7.5116 7.5116 7.5689 7.5689 7.6263 7.6263 7.8969 7.8969 7.9746 7.9746 8.6340 8.6340 8.7394 8.7394 8.8957 8.8957 9.1095 9.1095 9.4061 9.4061 9.4400 9.4400 9.9262 9.9262 9.9745 9.9747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.1117 0.2164 ( 6467 PWs) bands (ev): 4.0367 4.0367 4.7055 4.7055 5.7662 5.7662 5.9847 5.9847 6.1959 6.1959 6.3261 6.3261 6.5420 6.5420 6.6155 6.6155 7.1139 7.1139 7.1427 7.1427 7.3730 7.3730 7.4876 7.4876 7.6103 7.6103 7.7177 7.7177 7.9238 7.9238 8.0541 8.0541 8.4247 8.4247 8.6235 8.6235 8.9116 8.9116 8.9489 8.9489 9.2981 9.2981 9.3905 9.3905 9.6933 9.6933 9.8457 9.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9952 0.9952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3750-0.3370 0.2164 ( 6476 PWs) bands (ev): 4.5265 4.5265 5.1110 5.1110 6.2773 6.2773 6.4253 6.4253 6.5584 6.5584 6.6627 6.6627 6.9095 6.9095 6.9884 6.9884 7.0561 7.0561 7.2420 7.2420 7.4236 7.4236 7.4499 7.4499 7.7003 7.7003 7.8547 7.8547 7.9343 7.9343 8.0440 8.0440 8.1259 8.1259 8.3399 8.3399 8.8026 8.8026 8.8742 8.8742 9.1416 9.1416 9.2306 9.2306 9.4122 9.4122 9.5435 9.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.5000 0.5245 0.2164 ( 6487 PWs) bands (ev): 5.4831 5.4831 5.7872 5.7872 6.1422 6.1422 6.3861 6.3861 6.4981 6.4981 6.7372 6.7372 6.8999 6.8999 6.9650 6.9650 7.1774 7.1774 7.2765 7.2765 7.4952 7.4952 7.5976 7.5976 7.6789 7.6789 7.8406 7.8406 8.0263 8.0263 8.2705 8.2705 8.4432 8.4432 8.5238 8.5238 8.6172 8.6172 8.7204 8.7204 8.9210 8.9210 9.0825 9.0825 9.3822 9.3822 9.5057 9.5057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.2992 0.2164 ( 6484 PWs) bands (ev): 4.8705 4.8705 5.4023 5.4023 5.9108 5.9108 6.3058 6.3058 6.4815 6.4815 6.5690 6.5690 6.8262 6.8262 6.9302 6.9302 7.0010 7.0010 7.2233 7.2233 7.3781 7.3781 7.4393 7.4393 7.7525 7.7525 7.8097 7.8097 8.0039 8.0039 8.0701 8.0701 8.2704 8.2704 8.3523 8.3523 8.7781 8.7781 8.7949 8.7949 8.9794 8.9794 9.0626 9.0626 9.3765 9.3765 9.4263 9.4263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9562 0.9562 0.0461 0.0461 0.0000 0.0000 0.0000 0.0000 k = 0.5000 0.0739 0.2164 ( 6472 PWs) bands (ev): 4.4923 4.4923 5.0572 5.0572 5.2908 5.2908 5.7639 5.7639 6.1255 6.1255 6.2909 6.2909 6.4380 6.4380 6.5313 6.5313 7.0394 7.0394 7.1004 7.1004 7.2963 7.2963 7.4844 7.4844 7.5518 7.5518 7.6919 7.6919 7.9576 7.9576 8.1001 8.1001 8.5015 8.5015 8.7062 8.7062 8.8132 8.8132 8.9038 8.9038 9.1833 9.1833 9.2759 9.2759 9.7332 9.7332 9.8126 9.8126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.0214 ev ! total energy = -181.30289746 Ry Harris-Foulkes estimate = -181.30289747 Ry estimated scf accuracy < 9.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.83391894 Ry hartree contribution = 38.87309536 Ry xc contribution = -100.41442781 Ry ewald contribution = -112.92730711 Ry smearing contrib. (-TS) = -0.00033895 Ry convergence has been achieved in 39 iterations Writing output data file Zr3Fe.save init_run : 13.99s CPU 14.18s WALL ( 1 calls) electrons : 644.38s CPU 652.16s WALL ( 1 calls) Called by init_run: wfcinit : 13.64s CPU 13.79s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 553.07s CPU 559.95s WALL ( 39 calls) sum_band : 89.03s CPU 89.88s WALL ( 39 calls) v_of_rho : 0.22s CPU 0.22s WALL ( 40 calls) v_h : 0.01s CPU 0.02s WALL ( 40 calls) v_xc : 0.21s CPU 0.20s WALL ( 40 calls) newd : 1.73s CPU 1.74s WALL ( 40 calls) mix_rho : 0.19s CPU 0.20s WALL ( 39 calls) Called by c_bands: init_us_2 : 1.73s CPU 1.86s WALL ( 7742 calls) cegterg : 529.11s CPU 533.75s WALL ( 3822 calls) Called by sum_band: sum_band:bec : 8.57s CPU 8.60s WALL ( 3822 calls) addusdens : 1.08s CPU 1.08s WALL ( 39 calls) Called by *egterg: h_psi : 410.08s CPU 413.99s WALL ( 14771 calls) s_psi : 12.61s CPU 12.69s WALL ( 14771 calls) g_psi : 0.69s CPU 0.74s WALL ( 10851 calls) cdiaghg : 71.46s CPU 72.13s WALL ( 14673 calls) cegterg:over : 13.41s CPU 13.62s WALL ( 10851 calls) cegterg:upda : 12.41s CPU 12.39s WALL ( 10851 calls) cegterg:last : 6.22s CPU 6.23s WALL ( 4418 calls) cdiaghg:chol : 4.28s CPU 4.37s WALL ( 14673 calls) cdiaghg:inve : 2.40s CPU 2.48s WALL ( 14673 calls) cdiaghg:para : 4.11s CPU 4.13s WALL ( 29346 calls) Called by h_psi: h_psi:vloc : 371.72s CPU 375.32s WALL ( 14771 calls) h_psi:vnl : 37.40s CPU 37.69s WALL ( 14771 calls) add_vuspsi : 18.05s CPU 18.02s WALL ( 14771 calls) General routines calbec : 25.50s CPU 25.88s WALL ( 18593 calls) fft : 0.38s CPU 0.41s WALL ( 1224 calls) ffts : 0.10s CPU 0.10s WALL ( 316 calls) fftw : 415.99s CPU 419.83s WALL ( 2389452 calls) interpolate : 0.22s CPU 0.21s WALL ( 316 calls) Parallel routines fft_scatter : 108.04s CPU 109.86s WALL ( 2390992 calls) PWSCF : 11m 4.55s CPU 11m15.63s WALL This run was terminated on: 18:24:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=