Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:10:28 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 98 28 2411 2411 370 Max 99 99 29 2414 2414 372 Sum 3551 3551 1023 86827 86827 13343 bravais-lattice index = 14 lattice parameter (alat) = 10.4596 a.u. unit-cell volume = 614.5485 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 10.459616 celldm(2)= 1.000000 celldm(3)= 0.576333 celldm(4)= 0.230977 celldm(5)= 0.230977 celldm(6)= -0.113515 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.113515 0.993536 0.000000 ) a(3) = ( 0.133120 0.149196 0.540537 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.114254 -0.277809 ) b(2) = ( 0.000000 1.006506 -0.277809 ) b(3) = ( 0.000000 0.000000 1.850013 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 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= 113 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2055570), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4111140), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.6166711), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.8222281), wk = 0.0088889 k( 6) = ( 0.0000000 0.2013012 -0.0555619), wk = 0.0088889 k( 7) = ( 0.0000000 0.2013012 0.1499951), wk = 0.0088889 k( 8) = ( 0.0000000 0.2013012 0.3555522), wk = 0.0088889 k( 9) = ( 0.0000000 0.2013012 0.5611092), wk = 0.0088889 k( 10) = ( 0.0000000 0.2013012 0.7666662), wk = 0.0088889 k( 11) = ( 0.0000000 0.2013012 -0.8777900), wk = 0.0088889 k( 12) = ( 0.0000000 0.2013012 -0.6722329), wk = 0.0088889 k( 13) = ( 0.0000000 0.2013012 -0.4666759), wk = 0.0088889 k( 14) = ( 0.0000000 0.2013012 -0.2611189), wk = 0.0088889 k( 15) = ( 0.0000000 0.4026023 -0.1111238), wk = 0.0088889 k( 16) = ( 0.0000000 0.4026023 0.0944333), wk = 0.0088889 k( 17) = ( 0.0000000 0.4026023 0.2999903), wk = 0.0088889 k( 18) = ( 0.0000000 0.4026023 0.5055473), wk = 0.0088889 k( 19) = ( 0.0000000 0.4026023 0.7111043), wk = 0.0088889 k( 20) = ( 0.0000000 0.4026023 -0.9333518), wk = 0.0088889 k( 21) = ( 0.0000000 0.4026023 -0.7277948), wk = 0.0088889 k( 22) = ( 0.0000000 0.4026023 -0.5222378), wk = 0.0088889 k( 23) = ( 0.0000000 0.4026023 -0.3166808), wk = 0.0088889 k( 24) = ( 0.2000000 0.0228508 -0.0555619), wk = 0.0088889 k( 25) = ( 0.2000000 0.0228508 0.1499951), wk = 0.0088889 k( 26) = ( 0.2000000 0.0228508 0.3555522), wk = 0.0088889 k( 27) = ( 0.2000000 0.0228508 0.5611092), wk = 0.0088889 k( 28) = ( 0.2000000 0.0228508 0.7666662), wk = 0.0088889 k( 29) = ( 0.2000000 0.0228508 -0.8777900), wk = 0.0088889 k( 30) = ( 0.2000000 0.0228508 -0.6722329), wk = 0.0088889 k( 31) = ( 0.2000000 0.0228508 -0.4666759), wk = 0.0088889 k( 32) = ( 0.2000000 0.0228508 -0.2611189), wk = 0.0088889 k( 33) = ( 0.2000000 0.2241520 -0.1111238), wk = 0.0088889 k( 34) = ( 0.2000000 0.2241520 0.0944333), wk = 0.0088889 k( 35) = ( 0.2000000 0.2241520 0.2999903), wk = 0.0088889 k( 36) = ( 0.2000000 0.2241520 0.5055473), wk = 0.0088889 k( 37) = ( 0.2000000 0.2241520 0.7111043), wk = 0.0088889 k( 38) = ( 0.2000000 0.2241520 -0.9333518), wk = 0.0088889 k( 39) = ( 0.2000000 0.2241520 -0.7277948), wk = 0.0088889 k( 40) = ( 0.2000000 0.2241520 -0.5222378), wk = 0.0088889 k( 41) = ( 0.2000000 0.2241520 -0.3166808), wk = 0.0088889 k( 42) = ( 0.2000000 0.4254531 -0.1666856), wk = 0.0088889 k( 43) = ( 0.2000000 0.4254531 0.0388714), wk = 0.0088889 k( 44) = ( 0.2000000 0.4254531 0.2444284), wk = 0.0088889 k( 45) = ( 0.2000000 0.4254531 0.4499854), wk = 0.0088889 k( 46) = ( 0.2000000 0.4254531 0.6555424), wk = 0.0088889 k( 47) = ( 0.2000000 0.4254531 -0.9889137), wk = 0.0088889 k( 48) = ( 0.2000000 0.4254531 -0.7833567), wk = 0.0088889 k( 49) = ( 0.2000000 0.4254531 -0.5777997), wk = 0.0088889 k( 50) = ( 0.2000000 0.4254531 -0.3722427), wk = 0.0088889 k( 51) = ( 0.2000000 -0.3797515 0.0555619), wk = 0.0088889 k( 52) = ( 0.2000000 -0.3797515 0.2611189), wk = 0.0088889 k( 53) = ( 0.2000000 -0.3797515 0.4666759), wk = 0.0088889 k( 54) = ( 0.2000000 -0.3797515 0.6722329), wk = 0.0088889 k( 55) = ( 0.2000000 -0.3797515 0.8777900), wk = 0.0088889 k( 56) = ( 0.2000000 -0.3797515 -0.7666662), wk = 0.0088889 k( 57) = ( 0.2000000 -0.3797515 -0.5611092), wk = 0.0088889 k( 58) = ( 0.2000000 -0.3797515 -0.3555522), wk = 0.0088889 k( 59) = ( 0.2000000 -0.3797515 -0.1499951), wk = 0.0088889 k( 60) = ( 0.2000000 -0.1784504 -0.0000000), wk = 0.0088889 k( 61) = ( 0.2000000 -0.1784504 0.2055570), wk = 0.0088889 k( 62) = ( 0.2000000 -0.1784504 0.4111140), wk = 0.0088889 k( 63) = ( 0.2000000 -0.1784504 0.6166711), wk = 0.0088889 k( 64) = ( 0.2000000 -0.1784504 0.8222281), wk = 0.0088889 k( 65) = ( 0.2000000 -0.1784504 -0.8222281), wk = 0.0088889 k( 66) = ( 0.2000000 -0.1784504 -0.6166711), wk = 0.0088889 k( 67) = ( 0.2000000 -0.1784504 -0.4111140), wk = 0.0088889 k( 68) = ( 0.2000000 -0.1784504 -0.2055570), wk = 0.0088889 k( 69) = ( 0.4000000 0.0457016 -0.1111238), wk = 0.0088889 k( 70) = ( 0.4000000 0.0457016 0.0944333), wk = 0.0088889 k( 71) = ( 0.4000000 0.0457016 0.2999903), wk = 0.0088889 k( 72) = ( 0.4000000 0.0457016 0.5055473), wk = 0.0088889 k( 73) = ( 0.4000000 0.0457016 0.7111043), wk = 0.0088889 k( 74) = ( 0.4000000 0.0457016 -0.9333518), wk = 0.0088889 k( 75) = ( 0.4000000 0.0457016 -0.7277948), wk = 0.0088889 k( 76) = ( 0.4000000 0.0457016 -0.5222378), wk = 0.0088889 k( 77) = ( 0.4000000 0.0457016 -0.3166808), wk = 0.0088889 k( 78) = ( 0.4000000 0.2470028 -0.1666856), wk = 0.0088889 k( 79) = ( 0.4000000 0.2470028 0.0388714), wk = 0.0088889 k( 80) = ( 0.4000000 0.2470028 0.2444284), wk = 0.0088889 k( 81) = ( 0.4000000 0.2470028 0.4499854), wk = 0.0088889 k( 82) = ( 0.4000000 0.2470028 0.6555424), wk = 0.0088889 k( 83) = ( 0.4000000 0.2470028 -0.9889137), wk = 0.0088889 k( 84) = ( 0.4000000 0.2470028 -0.7833567), wk = 0.0088889 k( 85) = ( 0.4000000 0.2470028 -0.5777997), wk = 0.0088889 k( 86) = ( 0.4000000 0.2470028 -0.3722427), wk = 0.0088889 k( 87) = ( 0.4000000 0.4483039 -0.2222475), wk = 0.0088889 k( 88) = ( 0.4000000 0.4483039 -0.0166905), wk = 0.0088889 k( 89) = ( 0.4000000 0.4483039 0.1888665), wk = 0.0088889 k( 90) = ( 0.4000000 0.4483039 0.3944235), wk = 0.0088889 k( 91) = ( 0.4000000 0.4483039 0.5999806), wk = 0.0088889 k( 92) = ( 0.4000000 0.4483039 -1.0444756), wk = 0.0088889 k( 93) = ( 0.4000000 0.4483039 -0.8389186), wk = 0.0088889 k( 94) = ( 0.4000000 0.4483039 -0.6333616), wk = 0.0088889 k( 95) = ( 0.4000000 0.4483039 -0.4278045), wk = 0.0088889 k( 96) = ( 0.4000000 -0.3569007 0.0000000), wk = 0.0088889 k( 97) = ( 0.4000000 -0.3569007 0.2055570), wk = 0.0088889 k( 98) = ( 0.4000000 -0.3569007 0.4111140), wk = 0.0088889 k( 99) = ( 0.4000000 -0.3569007 0.6166711), wk = 0.0088889 k( 100) = ( 0.4000000 -0.3569007 0.8222281), wk = 0.0088889 k( 101) = ( 0.4000000 -0.3569007 -0.8222281), wk = 0.0088889 k( 102) = ( 0.4000000 -0.3569007 -0.6166711), wk = 0.0088889 k( 103) = ( 0.4000000 -0.3569007 -0.4111140), wk = 0.0088889 k( 104) = ( 0.4000000 -0.3569007 -0.2055570), wk = 0.0088889 k( 105) = ( 0.4000000 -0.1555996 -0.0555619), wk = 0.0088889 k( 106) = ( 0.4000000 -0.1555996 0.1499951), wk = 0.0088889 k( 107) = ( 0.4000000 -0.1555996 0.3555522), wk = 0.0088889 k( 108) = ( 0.4000000 -0.1555996 0.5611092), wk = 0.0088889 k( 109) = ( 0.4000000 -0.1555996 0.7666662), wk = 0.0088889 k( 110) = ( 0.4000000 -0.1555996 -0.8777900), wk = 0.0088889 k( 111) = ( 0.4000000 -0.1555996 -0.6722329), wk = 0.0088889 k( 112) = ( 0.4000000 -0.1555996 -0.4666759), wk = 0.0088889 k( 113) = ( 0.4000000 -0.1555996 -0.2611189), wk = 0.0088889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1111111), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2222222), wk = 0.0088889 k( 4) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0088889 k( 5) = ( 0.0000000 0.0000000 0.4444444), wk = 0.0088889 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889 k( 7) = ( 0.0000000 0.2000000 0.1111111), wk = 0.0088889 k( 8) = ( 0.0000000 0.2000000 0.2222222), wk = 0.0088889 k( 9) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0088889 k( 10) = ( 0.0000000 0.2000000 0.4444444), wk = 0.0088889 k( 11) = ( 0.0000000 0.2000000 -0.4444444), wk = 0.0088889 k( 12) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0088889 k( 13) = ( 0.0000000 0.2000000 -0.2222222), wk = 0.0088889 k( 14) = ( 0.0000000 0.2000000 -0.1111111), wk = 0.0088889 k( 15) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889 k( 16) = ( 0.0000000 0.4000000 0.1111111), wk = 0.0088889 k( 17) = ( 0.0000000 0.4000000 0.2222222), wk = 0.0088889 k( 18) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0088889 k( 19) = ( 0.0000000 0.4000000 0.4444444), wk = 0.0088889 k( 20) = ( 0.0000000 0.4000000 -0.4444444), wk = 0.0088889 k( 21) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0088889 k( 22) = ( 0.0000000 0.4000000 -0.2222222), wk = 0.0088889 k( 23) = ( 0.0000000 0.4000000 -0.1111111), wk = 0.0088889 k( 24) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0088889 k( 25) = ( 0.2000000 0.0000000 0.1111111), wk = 0.0088889 k( 26) = ( 0.2000000 0.0000000 0.2222222), wk = 0.0088889 k( 27) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0088889 k( 28) = ( 0.2000000 0.0000000 0.4444444), wk = 0.0088889 k( 29) = ( 0.2000000 0.0000000 -0.4444444), wk = 0.0088889 k( 30) = ( 0.2000000 0.0000000 -0.3333333), wk = 0.0088889 k( 31) = ( 0.2000000 0.0000000 -0.2222222), wk = 0.0088889 k( 32) = ( 0.2000000 0.0000000 -0.1111111), wk = 0.0088889 k( 33) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0088889 k( 34) = ( 0.2000000 0.2000000 0.1111111), wk = 0.0088889 k( 35) = ( 0.2000000 0.2000000 0.2222222), wk = 0.0088889 k( 36) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0088889 k( 37) = ( 0.2000000 0.2000000 0.4444444), wk = 0.0088889 k( 38) = ( 0.2000000 0.2000000 -0.4444444), wk = 0.0088889 k( 39) = ( 0.2000000 0.2000000 -0.3333333), wk = 0.0088889 k( 40) = ( 0.2000000 0.2000000 -0.2222222), wk = 0.0088889 k( 41) = ( 0.2000000 0.2000000 -0.1111111), wk = 0.0088889 k( 42) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0088889 k( 43) = ( 0.2000000 0.4000000 0.1111111), wk = 0.0088889 k( 44) = ( 0.2000000 0.4000000 0.2222222), wk = 0.0088889 k( 45) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0088889 k( 46) = ( 0.2000000 0.4000000 0.4444444), wk = 0.0088889 k( 47) = ( 0.2000000 0.4000000 -0.4444444), wk = 0.0088889 k( 48) = ( 0.2000000 0.4000000 -0.3333333), wk = 0.0088889 k( 49) = ( 0.2000000 0.4000000 -0.2222222), wk = 0.0088889 k( 50) = ( 0.2000000 0.4000000 -0.1111111), wk = 0.0088889 k( 51) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0088889 k( 52) = ( 0.2000000 -0.4000000 0.1111111), wk = 0.0088889 k( 53) = ( 0.2000000 -0.4000000 0.2222222), wk = 0.0088889 k( 54) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0088889 k( 55) = ( 0.2000000 -0.4000000 0.4444444), wk = 0.0088889 k( 56) = ( 0.2000000 -0.4000000 -0.4444444), wk = 0.0088889 k( 57) = ( 0.2000000 -0.4000000 -0.3333333), wk = 0.0088889 k( 58) = ( 0.2000000 -0.4000000 -0.2222222), wk = 0.0088889 k( 59) = ( 0.2000000 -0.4000000 -0.1111111), wk = 0.0088889 k( 60) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0088889 k( 61) = ( 0.2000000 -0.2000000 0.1111111), wk = 0.0088889 k( 62) = ( 0.2000000 -0.2000000 0.2222222), wk = 0.0088889 k( 63) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0088889 k( 64) = ( 0.2000000 -0.2000000 0.4444444), wk = 0.0088889 k( 65) = ( 0.2000000 -0.2000000 -0.4444444), wk = 0.0088889 k( 66) = ( 0.2000000 -0.2000000 -0.3333333), wk = 0.0088889 k( 67) = ( 0.2000000 -0.2000000 -0.2222222), wk = 0.0088889 k( 68) = ( 0.2000000 -0.2000000 -0.1111111), wk = 0.0088889 k( 69) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0088889 k( 70) = ( 0.4000000 0.0000000 0.1111111), wk = 0.0088889 k( 71) = ( 0.4000000 0.0000000 0.2222222), wk = 0.0088889 k( 72) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0088889 k( 73) = ( 0.4000000 0.0000000 0.4444444), wk = 0.0088889 k( 74) = ( 0.4000000 0.0000000 -0.4444444), wk = 0.0088889 k( 75) = ( 0.4000000 0.0000000 -0.3333333), wk = 0.0088889 k( 76) = ( 0.4000000 0.0000000 -0.2222222), wk = 0.0088889 k( 77) = ( 0.4000000 0.0000000 -0.1111111), wk = 0.0088889 k( 78) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0088889 k( 79) = ( 0.4000000 0.2000000 0.1111111), wk = 0.0088889 k( 80) = ( 0.4000000 0.2000000 0.2222222), wk = 0.0088889 k( 81) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0088889 k( 82) = ( 0.4000000 0.2000000 0.4444444), wk = 0.0088889 k( 83) = ( 0.4000000 0.2000000 -0.4444444), wk = 0.0088889 k( 84) = ( 0.4000000 0.2000000 -0.3333333), wk = 0.0088889 k( 85) = ( 0.4000000 0.2000000 -0.2222222), wk = 0.0088889 k( 86) = ( 0.4000000 0.2000000 -0.1111111), wk = 0.0088889 k( 87) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0088889 k( 88) = ( 0.4000000 0.4000000 0.1111111), wk = 0.0088889 k( 89) = ( 0.4000000 0.4000000 0.2222222), wk = 0.0088889 k( 90) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0088889 k( 91) = ( 0.4000000 0.4000000 0.4444444), wk = 0.0088889 k( 92) = ( 0.4000000 0.4000000 -0.4444444), wk = 0.0088889 k( 93) = ( 0.4000000 0.4000000 -0.3333333), wk = 0.0088889 k( 94) = ( 0.4000000 0.4000000 -0.2222222), wk = 0.0088889 k( 95) = ( 0.4000000 0.4000000 -0.1111111), wk = 0.0088889 k( 96) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0088889 k( 97) = ( 0.4000000 -0.4000000 0.1111111), wk = 0.0088889 k( 98) = ( 0.4000000 -0.4000000 0.2222222), wk = 0.0088889 k( 99) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0088889 k( 100) = ( 0.4000000 -0.4000000 0.4444444), wk = 0.0088889 k( 101) = ( 0.4000000 -0.4000000 -0.4444444), wk = 0.0088889 k( 102) = ( 0.4000000 -0.4000000 -0.3333333), wk = 0.0088889 k( 103) = ( 0.4000000 -0.4000000 -0.2222222), wk = 0.0088889 k( 104) = ( 0.4000000 -0.4000000 -0.1111111), wk = 0.0088889 k( 105) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0088889 k( 106) = ( 0.4000000 -0.2000000 0.1111111), wk = 0.0088889 k( 107) = ( 0.4000000 -0.2000000 0.2222222), wk = 0.0088889 k( 108) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0088889 k( 109) = ( 0.4000000 -0.2000000 0.4444444), wk = 0.0088889 k( 110) = ( 0.4000000 -0.2000000 -0.4444444), wk = 0.0088889 k( 111) = ( 0.4000000 -0.2000000 -0.3333333), wk = 0.0088889 k( 112) = ( 0.4000000 -0.2000000 -0.2222222), wk = 0.0088889 k( 113) = ( 0.4000000 -0.2000000 -0.1111111), wk = 0.0088889 Dense grid: 86827 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 626, 44) NL pseudopotentials 0.46 Mb ( 313, 96) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2412) G-vector shells 0.02 Mb ( 2352) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.68 Mb ( 626, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99072, renormalised to 36.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 64.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 32.8 secs total energy = -166.04334546 Ry Harris-Foulkes estimate = -167.30254394 Ry estimated scf accuracy < 1.76356012 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 3.3 total cpu time spent up to now is 58.4 secs total energy = -166.42735072 Ry Harris-Foulkes estimate = -167.33536176 Ry estimated scf accuracy < 1.91443062 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-03, avg # of iterations = 1.7 total cpu time spent up to now is 74.6 secs total energy = -166.52485771 Ry Harris-Foulkes estimate = -166.62295386 Ry estimated scf accuracy < 0.21665907 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 3.8 total cpu time spent up to now is 102.1 secs total energy = -166.81586248 Ry Harris-Foulkes estimate = -166.89272842 Ry estimated scf accuracy < 0.25622495 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-04, avg # of iterations = 1.0 total cpu time spent up to now is 117.6 secs total energy = -166.81137433 Ry Harris-Foulkes estimate = -166.82348797 Ry estimated scf accuracy < 0.10015336 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 2.8 total cpu time spent up to now is 135.6 secs total energy = -166.82080513 Ry Harris-Foulkes estimate = -166.82096398 Ry estimated scf accuracy < 0.04001791 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 3.3 total cpu time spent up to now is 154.3 secs total energy = -166.82382620 Ry Harris-Foulkes estimate = -166.82458983 Ry estimated scf accuracy < 0.02590731 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-05, avg # of iterations = 1.4 total cpu time spent up to now is 170.8 secs total energy = -166.82317091 Ry Harris-Foulkes estimate = -166.82447513 Ry estimated scf accuracy < 0.02297587 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-05, avg # of iterations = 1.2 total cpu time spent up to now is 186.5 secs total energy = -166.82149131 Ry Harris-Foulkes estimate = -166.82373686 Ry estimated scf accuracy < 0.01856200 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-05, avg # of iterations = 2.1 total cpu time spent up to now is 203.3 secs total energy = -166.82157069 Ry Harris-Foulkes estimate = -166.82255742 Ry estimated scf accuracy < 0.01225717 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-05, avg # of iterations = 1.4 total cpu time spent up to now is 219.2 secs total energy = -166.82004988 Ry Harris-Foulkes estimate = -166.82179326 Ry estimated scf accuracy < 0.00976308 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 1.4 total cpu time spent up to now is 235.2 secs total energy = -166.81883313 Ry Harris-Foulkes estimate = -166.82027259 Ry estimated scf accuracy < 0.00543569 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-05, avg # of iterations = 3.4 total cpu time spent up to now is 255.1 secs total energy = -166.81991156 Ry Harris-Foulkes estimate = -166.81960060 Ry estimated scf accuracy < 0.00067352 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 6.1 total cpu time spent up to now is 276.9 secs total energy = -166.81934224 Ry Harris-Foulkes estimate = -166.82000552 Ry estimated scf accuracy < 0.00152226 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-06, avg # of iterations = 3.5 total cpu time spent up to now is 298.1 secs total energy = -166.81949060 Ry Harris-Foulkes estimate = -166.81954044 Ry estimated scf accuracy < 0.00012798 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 3.9 total cpu time spent up to now is 325.0 secs total energy = -166.81948274 Ry Harris-Foulkes estimate = -166.81964269 Ry estimated scf accuracy < 0.00038762 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.55E-07, avg # of iterations = 3.7 total cpu time spent up to now is 347.7 secs total energy = -166.81953631 Ry Harris-Foulkes estimate = -166.81954106 Ry estimated scf accuracy < 0.00001561 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 1.4 total cpu time spent up to now is 363.7 secs total energy = -166.81953557 Ry Harris-Foulkes estimate = -166.81953763 Ry estimated scf accuracy < 0.00000688 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 3.1 total cpu time spent up to now is 386.8 secs total energy = -166.81953682 Ry Harris-Foulkes estimate = -166.81953799 Ry estimated scf accuracy < 0.00000287 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-09, avg # of iterations = 1.3 total cpu time spent up to now is 402.7 secs total energy = -166.81953677 Ry Harris-Foulkes estimate = -166.81953703 Ry estimated scf accuracy < 0.00000050 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 428.2 secs total energy = -166.81953739 Ry Harris-Foulkes estimate = -166.81953750 Ry estimated scf accuracy < 0.00000087 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 1.0 total cpu time spent up to now is 443.8 secs total energy = -166.81953719 Ry Harris-Foulkes estimate = -166.81953739 Ry estimated scf accuracy < 0.00000061 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-09, avg # of iterations = 2.9 total cpu time spent up to now is 461.7 secs total energy = -166.81953722 Ry Harris-Foulkes estimate = -166.81953724 Ry estimated scf accuracy < 0.00000011 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-10, avg # of iterations = 3.9 total cpu time spent up to now is 484.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10873 PWs) bands (ev): -41.7545 -41.7545 -41.7272 -41.7272 -18.5709 -18.5709 -18.1078 -18.1078 -16.9359 -16.9359 -16.7179 -16.7179 -5.8011 -5.8011 -5.5485 -5.5485 -4.7857 -4.7857 -3.8263 -3.8263 -3.4856 -3.4856 -3.2050 -3.2050 -1.2338 -1.2338 -1.0893 -1.0893 -0.3357 -0.3357 0.0212 0.0212 0.3420 0.3420 0.3814 0.3814 4.2644 4.2644 6.8155 6.8155 9.5116 9.5116 10.1671 10.1671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2056 ( 10861 PWs) bands (ev): -41.7537 -41.7537 -41.7266 -41.7266 -18.5406 -18.5406 -18.0963 -18.0963 -16.9134 -16.9134 -16.6977 -16.6977 -5.7629 -5.7629 -5.5863 -5.5863 -4.7511 -4.7511 -3.8070 -3.8070 -3.6400 -3.6400 -3.3906 -3.3906 -1.3150 -1.3150 -1.2347 -1.2347 -0.3487 -0.3487 -0.0121 -0.0121 0.2029 0.2029 0.3436 0.3436 4.6557 4.6557 7.0420 7.0420 9.6821 9.6821 10.2145 10.2145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4111 ( 10854 PWs) bands (ev): -41.7519 -41.7519 -41.7249 -41.7249 -18.4624 -18.4624 -18.0670 -18.0670 -16.8545 -16.8545 -16.6471 -16.6471 -5.7131 -5.7131 -5.6697 -5.6697 -4.6885 -4.6885 -3.9914 -3.9914 -3.7900 -3.7900 -3.7571 -3.7571 -1.5704 -1.5704 -1.5013 -1.5013 -0.3839 -0.3839 -0.1180 -0.1180 -0.0418 -0.0418 0.2748 0.2748 5.5346 5.5346 7.4961 7.4961 10.1046 10.1046 10.2407 10.2407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6167 ( 10824 PWs) bands (ev): -41.7497 -41.7497 -41.7229 -41.7229 -18.3705 -18.3705 -18.0332 -18.0332 -16.7839 -16.7839 -16.5903 -16.5903 -5.9172 -5.9172 -5.5722 -5.5722 -4.7842 -4.7842 -4.2336 -4.2336 -4.0871 -4.0871 -3.6995 -3.6995 -1.9129 -1.9129 -1.6732 -1.6732 -0.4293 -0.4293 -0.2653 -0.2653 -0.2216 -0.2216 0.2233 0.2233 6.4498 6.4498 7.7420 7.7420 10.1043 10.1043 10.2698 10.2698 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8222 ( 10823 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3086 -18.3086 -18.0109 -18.0109 -16.7355 -16.7355 -16.5538 -16.5538 -6.0829 -6.0829 -5.5156 -5.5156 -5.0004 -5.0004 -4.2822 -4.2822 -4.1604 -4.1604 -3.6599 -3.6599 -2.1202 -2.1202 -1.7574 -1.7574 -0.4633 -0.4633 -0.3737 -0.3737 -0.3093 -0.3093 0.1960 0.1960 7.1383 7.1383 7.5911 7.5911 9.9083 9.9083 10.3825 10.3825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.0556 ( 10857 PWs) bands (ev): -41.7544 -41.7544 -41.7273 -41.7273 -18.5514 -18.5514 -18.1178 -18.1178 -16.9622 -16.9622 -16.7103 -16.7103 -5.7730 -5.7730 -5.5371 -5.5371 -4.7303 -4.7303 -3.7869 -3.7869 -3.4719 -3.4719 -3.2190 -3.2190 -1.2028 -1.2028 -1.0958 -1.0958 -0.3429 -0.3429 -0.1859 -0.1859 0.2532 0.2532 0.3319 0.3319 4.5897 4.5897 6.7507 6.7507 9.0098 9.0098 9.9573 9.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.1500 ( 10843 PWs) bands (ev): -41.7537 -41.7537 -41.7266 -41.7266 -18.5332 -18.5332 -18.1025 -18.1025 -16.9148 -16.9148 -16.7002 -16.7002 -5.7849 -5.7849 -5.5547 -5.5547 -4.7546 -4.7546 -3.8106 -3.8106 -3.6375 -3.6375 -3.3650 -3.3650 -1.3536 -1.3536 -1.2058 -1.2058 -0.4105 -0.4105 -0.0446 -0.0446 0.2581 0.2581 0.3642 0.3642 4.7849 4.7849 7.1338 7.1338 9.0957 9.0957 10.0216 10.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.3556 ( 10831 PWs) bands (ev): -41.7518 -41.7518 -41.7249 -41.7249 -18.4663 -18.4663 -18.0701 -18.0701 -16.8319 -16.8319 -16.6583 -16.6583 -5.8442 -5.8442 -5.5697 -5.5697 -4.7651 -4.7651 -4.0208 -4.0208 -3.8189 -3.8189 -3.6427 -3.6427 -1.6023 -1.6023 -1.5325 -1.5325 -0.4488 -0.4488 -0.0524 -0.0524 0.2040 0.2040 0.3100 0.3100 5.5303 5.5303 7.6757 7.6757 9.2180 9.2180 10.1542 10.1542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.5611 ( 10840 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3799 -18.3799 -18.0355 -18.0355 -16.7523 -16.7523 -16.6017 -16.6017 -6.0306 -6.0306 -5.5195 -5.5195 -4.9021 -4.9021 -4.2142 -4.2142 -4.0353 -4.0353 -3.6778 -3.6778 -1.8826 -1.8826 -1.8125 -1.8125 -0.4742 -0.4742 -0.1622 -0.1622 0.1097 0.1097 0.2622 0.2622 6.4423 6.4423 7.7700 7.7700 9.3113 9.3113 10.1439 10.1439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013 0.7667 ( 10839 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3147 -18.3147 -18.0146 -18.0146 -16.7122 -16.7122 -16.5602 -16.5602 -6.1889 -6.1889 -5.4672 -5.4672 -5.0976 -5.0976 -4.1895 -4.1895 -4.1671 -4.1671 -3.6417 -3.6417 -2.1021 -2.1021 -1.8798 -1.8798 -0.5151 -0.5151 -0.2495 -0.2495 -0.0677 -0.0677 0.2340 0.2340 7.1704 7.1704 7.5301 7.5301 9.3803 9.3803 10.0809 10.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.8778 ( 10849 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3035 -18.3035 -18.0177 -18.0177 -16.7303 -16.7303 -16.5568 -16.5568 -6.1748 -6.1748 -5.4460 -5.4460 -5.0937 -5.0937 -4.2195 -4.2195 -4.1031 -4.1031 -3.6159 -3.6159 -2.1165 -2.1165 -1.7923 -1.7923 -0.5514 -0.5514 -0.3406 -0.3406 -0.1966 -0.1966 0.1984 0.1984 7.1189 7.1189 7.6324 7.6324 9.4520 9.4520 10.2077 10.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.6722 ( 10826 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3519 -18.3519 -18.0437 -18.0437 -16.8006 -16.8006 -16.5892 -16.5892 -5.9980 -5.9980 -5.4684 -5.4684 -4.8689 -4.8689 -4.1548 -4.1548 -4.0257 -4.0257 -3.6162 -3.6162 -1.9189 -1.9189 -1.5970 -1.5970 -0.5907 -0.5907 -0.3852 -0.3852 -0.2181 -0.2181 0.1920 0.1920 6.5710 6.5710 7.7861 7.7861 9.4824 9.4824 10.1832 10.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.4667 ( 10839 PWs) bands (ev): -41.7518 -41.7518 -41.7249 -41.7249 -18.4351 -18.4351 -18.0800 -18.0800 -16.8890 -16.8890 -16.6396 -16.6396 -5.8058 -5.8058 -5.5254 -5.5254 -4.6717 -4.6717 -3.9487 -3.9487 -3.8098 -3.8098 -3.6201 -3.6201 -1.5838 -1.5838 -1.3680 -1.3680 -0.5921 -0.5921 -0.2413 -0.2413 -0.2281 -0.2281 0.2345 0.2345 5.8440 5.8440 7.4153 7.4153 9.4418 9.4418 10.1045 10.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2013-0.2611 ( 10853 PWs) bands (ev): -41.7537 -41.7537 -41.7266 -41.7266 -18.5133 -18.5133 -18.1091 -18.1091 -16.9524 -16.9524 -16.6865 -16.6865 -5.7459 -5.7459 -5.5484 -5.5484 -4.6751 -4.6751 -3.7797 -3.7797 -3.5721 -3.5721 -3.4014 -3.4014 -1.2579 -1.2579 -1.2121 -1.2121 -0.4349 -0.4349 -0.2596 -0.2596 0.0185 0.0185 0.2965 0.2965 5.0593 5.0593 6.8949 6.8949 9.1643 9.1643 9.9518 9.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.1111 ( 10852 PWs) bands (ev): -41.7543 -41.7543 -41.7274 -41.7274 -18.5165 -18.5165 -18.1374 -18.1374 -17.0011 -17.0011 -16.7017 -16.7017 -5.7399 -5.7399 -5.5127 -5.5127 -4.6198 -4.6198 -3.7326 -3.7326 -3.4356 -3.4356 -3.2430 -3.2430 -1.1185 -1.1185 -1.0879 -1.0879 -0.6604 -0.6604 -0.2720 -0.2720 0.0315 0.0315 0.3519 0.3519 5.2091 5.2091 6.5146 6.5146 8.5288 8.5288 9.8265 9.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.0944 ( 10860 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.4996 -18.4996 -18.1208 -18.1208 -16.9549 -16.9549 -16.6902 -16.6902 -5.7840 -5.7840 -5.4961 -5.4961 -4.6755 -4.6755 -3.7825 -3.7825 -3.5833 -3.5833 -3.3488 -3.3488 -1.3167 -1.3167 -1.1779 -1.1779 -0.4830 -0.4830 -0.3789 -0.3789 0.1682 0.1682 0.2933 0.2933 5.3414 5.3414 6.9522 6.9522 8.5662 8.5662 9.9523 9.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.3000 ( 10845 PWs) bands (ev): -41.7518 -41.7518 -41.7250 -41.7250 -18.4418 -18.4418 -18.0848 -18.0848 -16.8565 -16.8565 -16.6536 -16.6536 -5.9139 -5.9139 -5.4642 -5.4642 -4.7929 -4.7929 -3.9595 -3.9595 -3.8321 -3.8321 -3.5136 -3.5136 -1.6265 -1.6265 -1.4668 -1.4668 -0.5389 -0.5389 -0.1952 -0.1952 0.1264 0.1264 0.2733 0.2733 5.9012 5.9012 7.7000 7.7000 8.5032 8.5032 10.1092 10.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.5055 ( 10842 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3680 -18.3680 -18.0466 -18.0466 -16.7502 -16.7502 -16.6069 -16.6069 -6.1359 -6.1359 -5.4328 -5.4328 -5.0085 -5.0085 -4.1168 -4.1168 -4.0143 -4.0143 -3.5735 -3.5735 -1.9009 -1.9009 -1.8073 -1.8073 -0.5454 -0.5454 -0.1308 -0.1308 0.1198 0.1198 0.2711 0.2711 6.6211 6.6211 7.8791 7.8791 8.4416 8.4416 10.0598 10.0598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026 0.7111 ( 10844 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3135 -18.3135 -18.0234 -18.0234 -16.6889 -16.6889 -16.5709 -16.5709 -6.3129 -6.3129 -5.4327 -5.4327 -5.1764 -5.1764 -4.1412 -4.1412 -4.0979 -4.0979 -3.5787 -3.5787 -2.0566 -2.0566 -1.9996 -1.9996 -0.5421 -0.5421 -0.1950 -0.1950 0.1760 0.1760 0.2313 0.2313 7.1822 7.1822 7.5512 7.5512 8.6291 8.6291 9.9796 9.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.9334 ( 10849 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3065 -18.3065 -18.0254 -18.0254 -16.7020 -16.7020 -16.5669 -16.5669 -6.3040 -6.3040 -5.4188 -5.4188 -5.1764 -5.1764 -4.1518 -4.1518 -4.0644 -4.0644 -3.5631 -3.5631 -2.0920 -2.0920 -1.9285 -1.9285 -0.5727 -0.5727 -0.2067 -0.2067 0.0345 0.0345 0.2404 0.2404 7.1263 7.1263 7.6702 7.6702 8.6320 8.6320 9.9922 9.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.7278 ( 10835 PWs) bands (ev): -41.7496 -41.7496 -41.7230 -41.7230 -18.3500 -18.3500 -18.0524 -18.0524 -16.7821 -16.7821 -16.5971 -16.5971 -6.1147 -6.1147 -5.4010 -5.4010 -4.9939 -4.9939 -4.0957 -4.0957 -3.9816 -3.9816 -3.5375 -3.5375 -1.9214 -1.9214 -1.6919 -1.6919 -0.6077 -0.6077 -0.2965 -0.2965 -0.0388 -0.0388 0.2095 0.2095 6.6960 6.6960 7.9079 7.9079 8.5283 8.5283 10.1075 10.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.5222 ( 10838 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4209 -18.4209 -18.0925 -18.0925 -16.8906 -16.8906 -16.6433 -16.6433 -5.8902 -5.8902 -5.4399 -5.4399 -4.7386 -4.7386 -3.9353 -3.9353 -3.7951 -3.7951 -3.4917 -3.4917 -1.5962 -1.5962 -1.3779 -1.3779 -0.6552 -0.6552 -0.4092 -0.4092 -0.0288 -0.0288 0.2273 0.2273 6.1203 6.1203 7.4317 7.4317 8.7468 8.7468 10.0612 10.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4026-0.3167 ( 10856 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.4858 -18.4858 -18.1264 -18.1264 -16.9762 -16.9762 -16.6837 -16.6837 -5.7628 -5.7628 -5.4933 -5.4933 -4.6194 -4.6194 -3.7721 -3.7721 -3.5321 -3.5321 -3.3636 -3.3636 -1.2642 -1.2642 -1.1213 -1.1213 -0.7530 -0.7530 -0.2775 -0.2775 -0.0734 -0.0734 0.3131 0.3131 5.5495 5.5495 6.7410 6.7410 8.6549 8.6549 9.8724 9.8724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229-0.0556 ( 10857 PWs) bands (ev): -41.7544 -41.7544 -41.7273 -41.7273 -18.5514 -18.5514 -18.1178 -18.1178 -16.9622 -16.9622 -16.7103 -16.7103 -5.7730 -5.7730 -5.5371 -5.5371 -4.7303 -4.7303 -3.7869 -3.7869 -3.4719 -3.4719 -3.2190 -3.2190 -1.2028 -1.2028 -1.0958 -1.0958 -0.3429 -0.3429 -0.1859 -0.1859 0.2532 0.2532 0.3319 0.3319 4.5897 4.5897 6.7507 6.7507 9.0098 9.0098 9.9573 9.9573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229 0.1500 ( 10843 PWs) bands (ev): -41.7537 -41.7537 -41.7266 -41.7266 -18.5332 -18.5332 -18.1025 -18.1025 -16.9148 -16.9148 -16.7002 -16.7002 -5.7849 -5.7849 -5.5547 -5.5547 -4.7546 -4.7546 -3.8106 -3.8106 -3.6375 -3.6375 -3.3650 -3.3650 -1.3536 -1.3536 -1.2058 -1.2058 -0.4105 -0.4105 -0.0446 -0.0446 0.2581 0.2581 0.3642 0.3642 4.7849 4.7849 7.1338 7.1338 9.0957 9.0957 10.0216 10.0216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229 0.3556 ( 10831 PWs) bands (ev): -41.7518 -41.7518 -41.7249 -41.7249 -18.4663 -18.4663 -18.0701 -18.0701 -16.8319 -16.8319 -16.6583 -16.6583 -5.8442 -5.8442 -5.5697 -5.5697 -4.7651 -4.7651 -4.0208 -4.0208 -3.8189 -3.8189 -3.6427 -3.6427 -1.6023 -1.6023 -1.5325 -1.5325 -0.4488 -0.4488 -0.0524 -0.0524 0.2040 0.2040 0.3100 0.3100 5.5303 5.5303 7.6757 7.6757 9.2180 9.2180 10.1542 10.1542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229 0.5611 ( 10840 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3799 -18.3799 -18.0355 -18.0355 -16.7523 -16.7523 -16.6017 -16.6017 -6.0306 -6.0306 -5.5195 -5.5195 -4.9021 -4.9021 -4.2142 -4.2142 -4.0353 -4.0353 -3.6778 -3.6778 -1.8826 -1.8826 -1.8125 -1.8125 -0.4742 -0.4742 -0.1622 -0.1622 0.1097 0.1097 0.2622 0.2622 6.4423 6.4423 7.7700 7.7700 9.3113 9.3113 10.1439 10.1439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229 0.7667 ( 10839 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3147 -18.3147 -18.0146 -18.0146 -16.7122 -16.7122 -16.5602 -16.5602 -6.1889 -6.1889 -5.4672 -5.4672 -5.0976 -5.0976 -4.1895 -4.1895 -4.1671 -4.1671 -3.6417 -3.6417 -2.1021 -2.1021 -1.8798 -1.8798 -0.5151 -0.5151 -0.2495 -0.2495 -0.0677 -0.0677 0.2340 0.2340 7.1704 7.1704 7.5301 7.5301 9.3803 9.3803 10.0809 10.0809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229-0.8778 ( 10849 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3035 -18.3035 -18.0177 -18.0177 -16.7303 -16.7303 -16.5568 -16.5568 -6.1748 -6.1748 -5.4460 -5.4460 -5.0937 -5.0937 -4.2195 -4.2195 -4.1031 -4.1031 -3.6159 -3.6159 -2.1165 -2.1165 -1.7923 -1.7923 -0.5514 -0.5514 -0.3406 -0.3406 -0.1966 -0.1966 0.1984 0.1984 7.1189 7.1189 7.6324 7.6324 9.4520 9.4520 10.2077 10.2077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229-0.6722 ( 10826 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3519 -18.3519 -18.0437 -18.0437 -16.8006 -16.8006 -16.5892 -16.5892 -5.9980 -5.9980 -5.4684 -5.4684 -4.8689 -4.8689 -4.1548 -4.1548 -4.0257 -4.0257 -3.6162 -3.6162 -1.9189 -1.9189 -1.5970 -1.5970 -0.5907 -0.5907 -0.3852 -0.3852 -0.2181 -0.2181 0.1920 0.1920 6.5710 6.5710 7.7861 7.7861 9.4824 9.4824 10.1832 10.1832 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229-0.4667 ( 10839 PWs) bands (ev): -41.7518 -41.7518 -41.7249 -41.7249 -18.4351 -18.4351 -18.0800 -18.0800 -16.8890 -16.8890 -16.6396 -16.6396 -5.8058 -5.8058 -5.5254 -5.5254 -4.6717 -4.6717 -3.9487 -3.9487 -3.8098 -3.8098 -3.6201 -3.6201 -1.5838 -1.5838 -1.3680 -1.3680 -0.5921 -0.5921 -0.2413 -0.2413 -0.2281 -0.2281 0.2345 0.2345 5.8440 5.8440 7.4153 7.4153 9.4418 9.4418 10.1045 10.1045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.0229-0.2611 ( 10853 PWs) bands (ev): -41.7537 -41.7537 -41.7266 -41.7266 -18.5133 -18.5133 -18.1091 -18.1091 -16.9524 -16.9524 -16.6865 -16.6865 -5.7459 -5.7459 -5.5484 -5.5484 -4.6751 -4.6751 -3.7797 -3.7797 -3.5721 -3.5721 -3.4014 -3.4014 -1.2579 -1.2579 -1.2121 -1.2121 -0.4349 -0.4349 -0.2596 -0.2596 0.0185 0.0185 0.2965 0.2965 5.0593 5.0593 6.8949 6.8949 9.1643 9.1643 9.9518 9.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2242-0.1111 ( 10857 PWs) bands (ev): -41.7543 -41.7543 -41.7273 -41.7273 -18.5297 -18.5297 -18.1288 -18.1288 -16.9987 -16.9987 -16.6936 -16.6936 -5.6756 -5.6756 -5.6002 -5.6002 -4.6677 -4.6677 -3.7219 -3.7219 -3.4739 -3.4739 -3.2497 -3.2497 -1.1734 -1.1734 -1.1352 -1.1352 -0.2741 -0.2741 -0.2592 -0.2592 0.0182 0.0182 0.2629 0.2629 4.9788 4.9788 6.5882 6.5882 8.7981 8.7981 9.6262 9.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2242 0.0944 ( 10860 PWs) bands (ev): -41.7537 -41.7537 -41.7266 -41.7266 -18.5222 -18.5222 -18.1105 -18.1105 -16.9483 -16.9483 -16.6715 -16.6715 -5.7149 -5.7149 -5.6210 -5.6210 -4.7585 -4.7585 -3.7587 -3.7587 -3.6430 -3.6430 -3.3949 -3.3949 -1.3912 -1.3912 -1.2251 -1.2251 -0.2895 -0.2895 -0.1107 -0.1107 0.2256 0.2256 0.3635 0.3635 5.0324 5.0324 7.0403 7.0403 8.9207 8.9207 9.5973 9.5973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2242 0.3000 ( 10826 PWs) bands (ev): -41.7518 -41.7518 -41.7249 -41.7249 -18.4670 -18.4670 -18.0746 -18.0746 -16.8489 -16.8489 -16.6309 -16.6309 -5.8563 -5.8563 -5.5812 -5.5812 -4.8745 -4.8745 -3.9653 -3.9653 -3.7630 -3.7630 -3.6850 -3.6850 -1.6956 -1.6956 -1.5168 -1.5168 -0.3590 -0.3590 0.0024 0.0024 0.2753 0.2753 0.3884 0.3884 5.5982 5.5982 7.7883 7.7883 9.0023 9.0023 9.5353 9.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2242 0.5055 ( 10850 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3880 -18.3880 -18.0376 -18.0376 -16.7452 -16.7452 -16.5897 -16.5897 -6.0879 -6.0879 -5.5059 -5.5059 -5.0565 -5.0565 -4.1798 -4.1798 -3.9050 -3.9050 -3.7323 -3.7323 -1.9487 -1.9487 -1.8463 -1.8463 -0.4228 -0.4228 0.0435 0.0435 0.1982 0.1982 0.3349 0.3349 6.4423 6.4423 7.8185 7.8185 8.9690 8.9690 9.5829 9.5829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2242 0.7111 ( 10854 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3215 -18.3215 -18.0171 -18.0171 -16.6877 -16.6877 -16.5684 -16.5684 -6.2705 -6.2705 -5.4343 -5.4343 -5.2103 -5.2103 -4.2023 -4.2023 -3.9997 -3.9997 -3.6806 -3.6806 -2.0549 -2.0549 -2.0268 -2.0268 -0.5188 -0.5188 -0.0316 -0.0316 0.0589 0.0589 0.2353 0.2353 7.2660 7.2660 7.3958 7.3958 8.9855 8.9855 9.7749 9.7749 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2242-0.9334 ( 10844 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3003 -18.3003 -18.0230 -18.0230 -16.7047 -16.7047 -16.5800 -16.5800 -6.2650 -6.2650 -5.3922 -5.3922 -5.1667 -5.1667 -4.1374 -4.1374 -4.0043 -4.0043 -3.6317 -3.6317 -2.0632 -2.0632 -1.8962 -1.8962 -0.6533 -0.6533 -0.2192 -0.2192 -0.0839 -0.0839 0.1387 0.1387 7.0375 7.0375 7.7739 7.7739 9.1123 9.1123 9.9713 9.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2242-0.7278 ( 10838 PWs) bands (ev): -41.7496 -41.7496 -41.7230 -41.7230 -18.3358 -18.3358 -18.0526 -18.0526 -16.7879 -16.7879 -16.6172 -16.6172 -6.0768 -6.0768 -5.3929 -5.3929 -4.9141 -4.9141 -4.0221 -4.0221 -3.9429 -3.9429 -3.6101 -3.6101 -1.8650 -1.8650 -1.6060 -1.6060 -0.7578 -0.7578 -0.4271 -0.4271 -0.1794 -0.1794 0.0708 0.0708 6.6481 6.6481 7.8528 7.8528 9.1440 9.1440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242-0.5222 ( 10844 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4099 -18.4099 -18.0914 -18.0914 -16.8966 -16.8966 -16.6594 -16.6594 -5.8494 -5.8494 -5.4440 -5.4440 -4.6562 -4.6562 -3.8197 -3.8197 -3.7442 -3.7442 -3.6251 -3.6251 -1.5457 -1.5457 -1.2745 -1.2745 -0.7244 -0.7244 -0.5421 -0.5421 -0.1958 -0.1958 0.0630 0.0630 6.0703 6.0703 7.4512 7.4512 8.9980 8.9980 10.2616 10.2619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2242-0.3167 ( 10845 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.4861 -18.4861 -18.1214 -18.1214 -16.9789 -16.9789 -16.6887 -16.6887 -5.7139 -5.7139 -5.5279 -5.5279 -4.6031 -4.6031 -3.6692 -3.6692 -3.5720 -3.5720 -3.4124 -3.4124 -1.2673 -1.2673 -1.1109 -1.1109 -0.4871 -0.4871 -0.4543 -0.4543 -0.1385 -0.1385 0.1354 0.1354 5.4223 5.4223 6.8133 6.8133 8.8270 8.8270 9.8475 9.8475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255-0.1667 ( 10845 PWs) bands (ev): -41.7542 -41.7542 -41.7274 -41.7274 -18.4975 -18.4975 -18.1466 -18.1466 -17.0095 -17.0095 -16.7130 -16.7130 -5.7693 -5.7693 -5.4245 -5.4245 -4.5884 -4.5884 -3.6605 -3.6605 -3.4615 -3.4615 -3.2353 -3.2353 -1.1235 -1.1235 -1.0665 -1.0665 -0.6605 -0.6605 -0.3130 -0.3130 -0.0881 -0.0881 0.1942 0.1942 5.4560 5.4560 6.5810 6.5810 8.3160 8.3160 9.6052 9.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255 0.0389 ( 10858 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.4892 -18.4892 -18.1283 -18.1283 -16.9761 -16.9761 -16.6739 -16.6739 -5.8092 -5.8092 -5.4519 -5.4519 -4.7027 -4.7027 -3.7273 -3.7273 -3.5761 -3.5761 -3.3784 -3.3784 -1.3531 -1.3531 -1.2117 -1.2117 -0.5038 -0.5038 -0.1644 -0.1644 -0.0088 -0.0088 0.3171 0.3171 5.5858 5.5858 6.8959 6.8959 8.4329 8.4329 9.5238 9.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255 0.2444 ( 10848 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4413 -18.4413 -18.0898 -18.0898 -16.8831 -16.8831 -16.6169 -16.6169 -5.9498 -5.9498 -5.4359 -5.4359 -4.9182 -4.9182 -3.9118 -3.9118 -3.7505 -3.7505 -3.5765 -3.5765 -1.7065 -1.7065 -1.4897 -1.4897 -0.3806 -0.3806 -0.1611 -0.1611 0.1544 0.1544 0.3723 0.3723 6.0090 6.0090 7.6954 7.6954 8.5186 8.5186 9.4281 9.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255 0.4500 ( 10854 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3745 -18.3745 -18.0491 -18.0491 -16.7727 -16.7727 -16.5658 -16.5658 -6.1796 -6.1796 -5.3964 -5.3964 -5.1882 -5.1882 -4.1066 -4.1066 -3.8711 -3.8711 -3.6353 -3.6353 -2.0120 -2.0120 -1.8032 -1.8032 -0.3725 -0.3725 -0.0579 -0.0579 0.1885 0.1885 0.3890 0.3890 6.6109 6.6109 7.9604 7.9604 8.2742 8.2742 9.3750 9.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255 0.6555 ( 10848 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3192 -18.3192 -18.0257 -18.0257 -16.6980 -16.6980 -16.5462 -16.5462 -6.3708 -6.3708 -5.4109 -5.4109 -5.2975 -5.2975 -4.1737 -4.1737 -3.9112 -3.9112 -3.6262 -3.6262 -2.1446 -2.1446 -2.0036 -2.0036 -0.4443 -0.4443 -0.0324 -0.0324 0.1524 0.1524 0.3385 0.3385 7.2925 7.2925 7.3570 7.3570 8.3068 8.3068 9.6388 9.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255-0.9889 ( 10837 PWs) bands (ev): -41.7482 -41.7482 -41.7218 -41.7218 -18.3029 -18.3029 -18.0304 -18.0304 -16.6928 -16.6928 -16.5740 -16.5740 -6.3813 -6.3813 -5.3689 -5.3689 -5.2459 -5.2459 -4.1334 -4.1334 -3.9072 -3.9072 -3.5884 -3.5884 -2.0582 -2.0582 -2.0081 -2.0081 -0.5821 -0.5821 -0.1471 -0.1471 0.1035 0.1035 0.1975 0.1975 6.9937 6.9937 7.8337 7.8337 8.3793 8.3793 9.7868 9.7868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255-0.7834 ( 10839 PWs) bands (ev): -41.7496 -41.7496 -41.7231 -41.7231 -18.3346 -18.3346 -18.0607 -18.0607 -16.7587 -16.7587 -16.6355 -16.6355 -6.2023 -6.2023 -5.3036 -5.3036 -5.0229 -5.0229 -4.0195 -4.0195 -3.8627 -3.8627 -3.5414 -3.5414 -1.8291 -1.8291 -1.7552 -1.7552 -0.7374 -0.7374 -0.2929 -0.2929 -0.0460 -0.0460 0.0745 0.0745 6.7161 6.7161 7.9971 7.9971 8.3904 8.3904 9.9056 9.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255-0.5778 ( 10834 PWs) bands (ev): -41.7516 -41.7516 -41.7251 -41.7251 -18.3983 -18.3983 -18.1024 -18.1024 -16.8691 -16.8691 -16.6915 -16.6915 -5.9664 -5.9664 -5.3167 -5.3167 -4.7134 -4.7134 -3.8412 -3.8412 -3.7247 -3.7247 -3.4823 -3.4823 -1.5004 -1.5004 -1.3574 -1.3574 -0.8153 -0.8153 -0.4845 -0.4845 -0.1189 -0.1189 0.0030 0.0030 6.2452 6.2452 7.6127 7.6127 8.4359 8.4359 10.0050 10.0050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4255-0.3722 ( 10825 PWs) bands (ev): -41.7535 -41.7535 -41.7268 -41.7268 -18.4624 -18.4624 -18.1362 -18.1362 -16.9682 -16.9682 -16.7199 -16.7199 -5.8147 -5.8147 -5.3675 -5.3675 -4.5714 -4.5714 -3.6652 -3.6652 -3.5562 -3.5562 -3.3329 -3.3329 -1.2133 -1.2133 -1.0461 -1.0461 -0.7108 -0.7108 -0.6246 -0.6246 -0.0765 -0.0765 0.0332 0.0332 5.7164 5.7164 6.9539 6.9539 8.3545 8.3545 9.8626 9.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798 0.0556 ( 10869 PWs) bands (ev): -41.7543 -41.7543 -41.7274 -41.7274 -18.5020 -18.5020 -18.1440 -18.1440 -16.9771 -16.9771 -16.7443 -16.7443 -5.8274 -5.8274 -5.3457 -5.3457 -4.6154 -4.6154 -3.6940 -3.6940 -3.4451 -3.4451 -3.1979 -3.1979 -1.0794 -1.0794 -1.0409 -1.0409 -0.6047 -0.6047 -0.5654 -0.5654 0.0936 0.0936 0.1416 0.1416 5.2619 5.2619 6.8665 6.8665 8.2576 8.2576 9.7714 9.7714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798 0.2611 ( 10857 PWs) bands (ev): -41.7535 -41.7535 -41.7267 -41.7267 -18.4801 -18.4801 -18.1313 -18.1313 -16.9628 -16.9628 -16.7008 -16.7008 -5.8555 -5.8555 -5.3650 -5.3650 -4.6594 -4.6594 -3.7690 -3.7690 -3.5222 -3.5222 -3.3337 -3.3337 -1.2729 -1.2729 -1.1490 -1.1490 -0.7191 -0.7191 -0.3492 -0.3492 0.0080 0.0080 0.2829 0.2829 5.5845 5.5845 6.9759 6.9759 8.4436 8.4436 9.6209 9.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798 0.4667 ( 10854 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4232 -18.4232 -18.0964 -18.0964 -16.8911 -16.8911 -16.6315 -16.6315 -5.9765 -5.9765 -5.3572 -5.3572 -4.8440 -4.8440 -3.9604 -3.9604 -3.7178 -3.7178 -3.4946 -3.4946 -1.6458 -1.6458 -1.4283 -1.4283 -0.6511 -0.6511 -0.1471 -0.1471 -0.0931 -0.0931 0.3466 0.3466 6.1575 6.1575 7.4921 7.4921 8.6917 8.6917 9.5905 9.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798 0.6722 ( 10845 PWs) bands (ev): -41.7496 -41.7496 -41.7230 -41.7230 -18.3568 -18.3568 -18.0553 -18.0553 -16.7952 -16.7952 -16.5647 -16.5647 -6.1839 -6.1839 -5.3299 -5.3299 -5.1578 -5.1578 -4.1217 -4.1217 -3.8798 -3.8798 -3.5488 -3.5488 -1.9946 -1.9946 -1.7339 -1.7339 -0.4726 -0.4726 -0.1694 -0.1694 -0.0019 -0.0019 0.3569 0.3569 6.6750 6.6750 7.8989 7.8989 8.4439 8.4439 9.4245 9.4245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798 0.8778 ( 10846 PWs) bands (ev): -41.7483 -41.7483 -41.7218 -41.7218 -18.3109 -18.3109 -18.0287 -18.0287 -16.7236 -16.7236 -16.5295 -16.5295 -6.3609 -6.3609 -5.4042 -5.4042 -5.2793 -5.2793 -4.1880 -4.1880 -3.9395 -3.9395 -3.5641 -3.5641 -2.1819 -2.1819 -1.9255 -1.9255 -0.3923 -0.3923 -0.1536 -0.1536 0.0320 0.0320 0.3586 0.3586 7.1598 7.1598 7.5110 7.5110 8.3085 8.3085 9.6678 9.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798-0.7667 ( 10862 PWs) bands (ev): -41.7483 -41.7483 -41.7218 -41.7218 -18.3078 -18.3078 -18.0296 -18.0296 -16.7123 -16.7123 -16.5458 -16.5458 -6.3767 -6.3767 -5.3969 -5.3969 -5.2416 -5.2416 -4.1664 -4.1664 -3.9581 -3.9581 -3.5561 -3.5561 -2.1446 -2.1446 -1.9402 -1.9402 -0.4863 -0.4863 -0.1717 -0.1717 0.0691 0.0691 0.3295 0.3295 7.0641 7.0641 7.6201 7.6201 8.3723 8.3723 9.7162 9.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798-0.5611 ( 10853 PWs) bands (ev): -41.7496 -41.7496 -41.7231 -41.7231 -18.3505 -18.3505 -18.0563 -18.0563 -16.7607 -16.7607 -16.6115 -16.6115 -6.2177 -6.2177 -5.3190 -5.3190 -5.0533 -5.0533 -4.0849 -4.0849 -3.9191 -3.9191 -3.5254 -3.5254 -1.8937 -1.8937 -1.7784 -1.7784 -0.5885 -0.5885 -0.3007 -0.3007 0.1193 0.1193 0.2181 0.2181 6.6690 6.6690 7.8954 7.8954 8.3767 8.3767 9.7737 9.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798-0.3556 ( 10855 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4185 -18.4185 -18.0954 -18.0954 -16.8439 -16.8439 -16.6924 -16.6924 -6.0046 -6.0046 -5.3121 -5.3121 -4.7675 -4.7675 -3.9410 -3.9410 -3.7555 -3.7555 -3.4536 -3.4536 -1.5047 -1.5047 -1.4977 -1.4977 -0.6690 -0.6690 -0.3625 -0.3625 0.0419 0.0419 0.1324 0.1324 6.0797 6.0797 7.8061 7.8061 8.2729 8.2729 9.8087 9.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.3798-0.1500 ( 10854 PWs) bands (ev): -41.7535 -41.7535 -41.7268 -41.7268 -18.4783 -18.4783 -18.1297 -18.1297 -16.9293 -16.9293 -16.7431 -16.7431 -5.8693 -5.8693 -5.3231 -5.3231 -4.6388 -4.6388 -3.7447 -3.7447 -3.5606 -3.5606 -3.2929 -3.2929 -1.2264 -1.2264 -1.1201 -1.1201 -0.7240 -0.7240 -0.3940 -0.3940 -0.0251 -0.0251 0.1295 0.1295 5.4810 5.4810 7.2419 7.2419 8.2740 8.2740 9.9666 9.9670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785-0.0000 ( 10851 PWs) bands (ev): -41.7543 -41.7543 -41.7273 -41.7273 -18.5361 -18.5361 -18.1253 -18.1253 -16.9453 -16.9453 -16.7454 -16.7454 -5.8405 -5.8405 -5.4024 -5.4024 -4.7082 -4.7082 -3.7606 -3.7606 -3.4609 -3.4609 -3.1911 -3.1911 -1.1720 -1.1720 -1.0354 -1.0354 -0.5663 -0.5663 -0.1964 -0.1964 0.1230 0.1230 0.2956 0.2956 4.7486 4.7486 6.9574 6.9574 8.5803 8.5803 10.1482 10.1483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785 0.2056 ( 10858 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.5092 -18.5092 -18.1134 -18.1134 -16.9221 -16.9221 -16.7199 -16.7199 -5.8533 -5.8533 -5.4113 -5.4113 -4.6991 -4.6991 -3.8058 -3.8058 -3.5715 -3.5715 -3.3384 -3.3384 -1.2575 -1.2575 -1.2060 -1.2060 -0.5113 -0.5113 -0.3311 -0.3311 0.2010 0.2010 0.2351 0.2351 5.0743 5.0743 7.1705 7.1705 8.7168 8.7168 9.9645 9.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785 0.4111 ( 10834 PWs) bands (ev): -41.7518 -41.7518 -41.7249 -41.7249 -18.4402 -18.4402 -18.0827 -18.0827 -16.8606 -16.8606 -16.6559 -16.6559 -5.9338 -5.9338 -5.4153 -5.4153 -4.7435 -4.7435 -4.0167 -4.0167 -3.7780 -3.7780 -3.5471 -3.5471 -1.5765 -1.5765 -1.4627 -1.4627 -0.5368 -0.5368 -0.3623 -0.3623 0.1017 0.1017 0.2816 0.2816 5.8117 5.8117 7.5944 7.5944 8.9763 8.9763 9.9448 9.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785 0.6167 ( 10837 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3606 -18.3606 -18.0464 -18.0464 -16.7851 -16.7851 -16.5843 -16.5843 -6.1088 -6.1088 -5.3913 -5.3913 -4.9839 -4.9839 -4.1714 -4.1714 -3.9884 -3.9884 -3.5827 -3.5827 -1.9385 -1.9385 -1.6971 -1.6971 -0.5526 -0.5526 -0.2537 -0.2537 -0.0516 -0.0516 0.3067 0.3067 6.5466 6.5466 7.8110 7.8110 9.0573 9.0573 9.8170 9.8170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785 0.8222 ( 10842 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3081 -18.3081 -18.0218 -18.0218 -16.7323 -16.7323 -16.5383 -16.5383 -6.2608 -6.2608 -5.3662 -5.3662 -5.2264 -5.2264 -4.2322 -4.2322 -4.0445 -4.0445 -3.5821 -3.5821 -2.1566 -2.1566 -1.8431 -1.8431 -0.4449 -0.4449 -0.2344 -0.2344 -0.1561 -0.1561 0.2974 0.2974 7.1035 7.1035 7.5788 7.5788 8.9109 8.9109 9.9707 9.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785-0.8222 ( 10842 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3081 -18.3081 -18.0218 -18.0218 -16.7323 -16.7323 -16.5383 -16.5383 -6.2608 -6.2608 -5.3662 -5.3662 -5.2264 -5.2264 -4.2322 -4.2322 -4.0445 -4.0445 -3.5821 -3.5821 -2.1566 -2.1566 -1.8431 -1.8431 -0.4449 -0.4449 -0.2344 -0.2344 -0.1561 -0.1561 0.2974 0.2974 7.1035 7.1035 7.5788 7.5788 8.9109 8.9109 9.9707 9.9707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785-0.6167 ( 10837 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3606 -18.3606 -18.0464 -18.0464 -16.7851 -16.7851 -16.5843 -16.5843 -6.1088 -6.1088 -5.3913 -5.3913 -4.9839 -4.9839 -4.1714 -4.1714 -3.9884 -3.9884 -3.5827 -3.5827 -1.9385 -1.9385 -1.6971 -1.6971 -0.5526 -0.5526 -0.2537 -0.2537 -0.0516 -0.0516 0.3067 0.3067 6.5466 6.5466 7.8110 7.8110 9.0573 9.0573 9.8170 9.8170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785-0.4111 ( 10834 PWs) bands (ev): -41.7518 -41.7518 -41.7249 -41.7249 -18.4402 -18.4402 -18.0827 -18.0827 -16.8606 -16.8606 -16.6559 -16.6559 -5.9338 -5.9338 -5.4153 -5.4153 -4.7435 -4.7435 -4.0167 -4.0167 -3.7780 -3.7780 -3.5471 -3.5471 -1.5765 -1.5765 -1.4627 -1.4627 -0.5368 -0.5368 -0.3623 -0.3623 0.1017 0.1017 0.2816 0.2816 5.8117 5.8117 7.5944 7.5944 8.9763 8.9763 9.9448 9.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.1785-0.2056 ( 10858 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.5092 -18.5092 -18.1134 -18.1134 -16.9221 -16.9221 -16.7199 -16.7199 -5.8533 -5.8533 -5.4113 -5.4113 -4.6991 -4.6991 -3.8058 -3.8058 -3.5715 -3.5715 -3.3384 -3.3384 -1.2575 -1.2575 -1.2060 -1.2060 -0.5113 -0.5113 -0.3311 -0.3311 0.2010 0.2010 0.2351 0.2351 5.0743 5.0743 7.1705 7.1705 8.7168 8.7168 9.9646 9.9646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457-0.1111 ( 10852 PWs) bands (ev): -41.7543 -41.7543 -41.7274 -41.7274 -18.5165 -18.5165 -18.1374 -18.1374 -17.0011 -17.0011 -16.7017 -16.7017 -5.7399 -5.7399 -5.5127 -5.5127 -4.6198 -4.6198 -3.7326 -3.7326 -3.4356 -3.4356 -3.2430 -3.2430 -1.1185 -1.1185 -1.0879 -1.0879 -0.6604 -0.6604 -0.2720 -0.2720 0.0315 0.0315 0.3519 0.3519 5.2091 5.2091 6.5146 6.5146 8.5288 8.5288 9.8265 9.8265 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457 0.0944 ( 10860 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.4996 -18.4996 -18.1208 -18.1208 -16.9549 -16.9549 -16.6902 -16.6902 -5.7840 -5.7840 -5.4961 -5.4961 -4.6755 -4.6755 -3.7825 -3.7825 -3.5833 -3.5833 -3.3488 -3.3488 -1.3167 -1.3167 -1.1779 -1.1779 -0.4830 -0.4830 -0.3789 -0.3789 0.1682 0.1682 0.2933 0.2933 5.3414 5.3414 6.9522 6.9522 8.5662 8.5662 9.9523 9.9523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457 0.3000 ( 10845 PWs) bands (ev): -41.7518 -41.7518 -41.7250 -41.7250 -18.4418 -18.4418 -18.0848 -18.0848 -16.8565 -16.8565 -16.6536 -16.6536 -5.9139 -5.9139 -5.4642 -5.4642 -4.7929 -4.7929 -3.9595 -3.9595 -3.8321 -3.8321 -3.5136 -3.5136 -1.6265 -1.6265 -1.4668 -1.4668 -0.5389 -0.5389 -0.1952 -0.1952 0.1264 0.1264 0.2733 0.2733 5.9012 5.9012 7.7000 7.7000 8.5032 8.5032 10.1092 10.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457 0.5055 ( 10842 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3680 -18.3680 -18.0466 -18.0466 -16.7502 -16.7502 -16.6069 -16.6069 -6.1359 -6.1359 -5.4328 -5.4328 -5.0085 -5.0085 -4.1168 -4.1168 -4.0143 -4.0143 -3.5735 -3.5735 -1.9009 -1.9009 -1.8073 -1.8073 -0.5454 -0.5454 -0.1308 -0.1308 0.1198 0.1198 0.2711 0.2711 6.6211 6.6211 7.8791 7.8791 8.4416 8.4416 10.0598 10.0598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457 0.7111 ( 10844 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3135 -18.3135 -18.0234 -18.0234 -16.6889 -16.6889 -16.5709 -16.5709 -6.3129 -6.3129 -5.4327 -5.4327 -5.1764 -5.1764 -4.1412 -4.1412 -4.0979 -4.0979 -3.5787 -3.5787 -2.0566 -2.0566 -1.9996 -1.9996 -0.5421 -0.5421 -0.1950 -0.1950 0.1760 0.1760 0.2313 0.2313 7.1822 7.1822 7.5512 7.5512 8.6291 8.6291 9.9796 9.9796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457-0.9334 ( 10849 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3065 -18.3065 -18.0254 -18.0254 -16.7020 -16.7020 -16.5669 -16.5669 -6.3040 -6.3040 -5.4188 -5.4188 -5.1764 -5.1764 -4.1518 -4.1518 -4.0644 -4.0644 -3.5631 -3.5631 -2.0920 -2.0920 -1.9285 -1.9285 -0.5727 -0.5727 -0.2067 -0.2067 0.0345 0.0345 0.2404 0.2404 7.1263 7.1263 7.6702 7.6702 8.6320 8.6320 9.9922 9.9922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457-0.7278 ( 10835 PWs) bands (ev): -41.7496 -41.7496 -41.7230 -41.7230 -18.3500 -18.3500 -18.0524 -18.0524 -16.7821 -16.7821 -16.5971 -16.5971 -6.1147 -6.1147 -5.4010 -5.4010 -4.9939 -4.9939 -4.0957 -4.0957 -3.9816 -3.9816 -3.5375 -3.5375 -1.9214 -1.9214 -1.6919 -1.6919 -0.6077 -0.6077 -0.2965 -0.2965 -0.0388 -0.0388 0.2095 0.2095 6.6960 6.6960 7.9079 7.9079 8.5283 8.5283 10.1075 10.1075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457-0.5222 ( 10838 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4209 -18.4209 -18.0925 -18.0925 -16.8906 -16.8906 -16.6433 -16.6433 -5.8902 -5.8902 -5.4399 -5.4399 -4.7386 -4.7386 -3.9353 -3.9353 -3.7951 -3.7951 -3.4917 -3.4917 -1.5962 -1.5962 -1.3779 -1.3779 -0.6552 -0.6552 -0.4092 -0.4092 -0.0288 -0.0288 0.2273 0.2273 6.1203 6.1203 7.4317 7.4317 8.7468 8.7468 10.0612 10.0612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.0457-0.3167 ( 10856 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.4858 -18.4858 -18.1264 -18.1264 -16.9762 -16.9762 -16.6837 -16.6837 -5.7628 -5.7628 -5.4933 -5.4933 -4.6194 -4.6194 -3.7721 -3.7721 -3.5321 -3.5321 -3.3636 -3.3636 -1.2642 -1.2642 -1.1213 -1.1213 -0.7530 -0.7530 -0.2775 -0.2775 -0.0734 -0.0734 0.3131 0.3131 5.5495 5.5495 6.7410 6.7410 8.6549 8.6549 9.8724 9.8724 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470-0.1667 ( 10845 PWs) bands (ev): -41.7542 -41.7542 -41.7274 -41.7274 -18.4975 -18.4975 -18.1466 -18.1466 -17.0095 -17.0095 -16.7130 -16.7130 -5.7693 -5.7693 -5.4245 -5.4245 -4.5884 -4.5884 -3.6605 -3.6605 -3.4615 -3.4615 -3.2353 -3.2353 -1.1235 -1.1235 -1.0665 -1.0665 -0.6605 -0.6605 -0.3130 -0.3130 -0.0881 -0.0881 0.1942 0.1942 5.4560 5.4560 6.5810 6.5810 8.3160 8.3160 9.6052 9.6052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470 0.0389 ( 10858 PWs) bands (ev): -41.7536 -41.7536 -41.7267 -41.7267 -18.4892 -18.4892 -18.1283 -18.1283 -16.9761 -16.9761 -16.6739 -16.6739 -5.8092 -5.8092 -5.4519 -5.4519 -4.7027 -4.7027 -3.7273 -3.7273 -3.5761 -3.5761 -3.3784 -3.3784 -1.3531 -1.3531 -1.2117 -1.2117 -0.5038 -0.5038 -0.1644 -0.1644 -0.0088 -0.0088 0.3171 0.3171 5.5858 5.5858 6.8959 6.8959 8.4329 8.4329 9.5238 9.5238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470 0.2444 ( 10848 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4413 -18.4413 -18.0898 -18.0898 -16.8831 -16.8831 -16.6169 -16.6169 -5.9498 -5.9498 -5.4359 -5.4359 -4.9182 -4.9182 -3.9118 -3.9118 -3.7505 -3.7505 -3.5765 -3.5765 -1.7065 -1.7065 -1.4897 -1.4897 -0.3806 -0.3806 -0.1611 -0.1611 0.1544 0.1544 0.3723 0.3723 6.0090 6.0090 7.6954 7.6954 8.5186 8.5186 9.4281 9.4281 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470 0.4500 ( 10854 PWs) bands (ev): -41.7497 -41.7497 -41.7230 -41.7230 -18.3745 -18.3745 -18.0491 -18.0491 -16.7727 -16.7727 -16.5658 -16.5658 -6.1796 -6.1796 -5.3964 -5.3964 -5.1882 -5.1882 -4.1066 -4.1066 -3.8711 -3.8711 -3.6353 -3.6353 -2.0120 -2.0120 -1.8032 -1.8032 -0.3725 -0.3725 -0.0579 -0.0579 0.1885 0.1885 0.3890 0.3890 6.6108 6.6108 7.9604 7.9604 8.2742 8.2742 9.3750 9.3750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470 0.6555 ( 10848 PWs) bands (ev): -41.7483 -41.7483 -41.7217 -41.7217 -18.3192 -18.3192 -18.0257 -18.0257 -16.6980 -16.6980 -16.5462 -16.5462 -6.3708 -6.3708 -5.4109 -5.4109 -5.2975 -5.2975 -4.1737 -4.1737 -3.9112 -3.9112 -3.6262 -3.6262 -2.1446 -2.1446 -2.0036 -2.0036 -0.4443 -0.4443 -0.0324 -0.0324 0.1524 0.1524 0.3385 0.3385 7.2925 7.2925 7.3570 7.3570 8.3068 8.3068 9.6388 9.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470-0.9889 ( 10837 PWs) bands (ev): -41.7482 -41.7482 -41.7218 -41.7218 -18.3029 -18.3029 -18.0304 -18.0304 -16.6928 -16.6928 -16.5740 -16.5740 -6.3813 -6.3813 -5.3689 -5.3689 -5.2459 -5.2459 -4.1334 -4.1334 -3.9072 -3.9072 -3.5884 -3.5884 -2.0582 -2.0582 -2.0081 -2.0081 -0.5821 -0.5821 -0.1471 -0.1471 0.1035 0.1035 0.1975 0.1975 6.9937 6.9937 7.8337 7.8337 8.3793 8.3793 9.7868 9.7869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470-0.7834 ( 10839 PWs) bands (ev): -41.7496 -41.7496 -41.7231 -41.7231 -18.3346 -18.3346 -18.0607 -18.0607 -16.7587 -16.7587 -16.6355 -16.6355 -6.2023 -6.2023 -5.3036 -5.3036 -5.0229 -5.0229 -4.0195 -4.0195 -3.8627 -3.8627 -3.5414 -3.5414 -1.8291 -1.8291 -1.7552 -1.7552 -0.7374 -0.7374 -0.2929 -0.2929 -0.0460 -0.0460 0.0745 0.0745 6.7161 6.7161 7.9971 7.9971 8.3904 8.3904 9.9056 9.9056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470-0.5778 ( 10834 PWs) bands (ev): -41.7516 -41.7516 -41.7251 -41.7251 -18.3983 -18.3983 -18.1024 -18.1024 -16.8691 -16.8691 -16.6915 -16.6915 -5.9664 -5.9664 -5.3167 -5.3167 -4.7134 -4.7134 -3.8412 -3.8412 -3.7247 -3.7247 -3.4823 -3.4823 -1.5004 -1.5004 -1.3574 -1.3574 -0.8153 -0.8153 -0.4845 -0.4845 -0.1189 -0.1189 0.0030 0.0030 6.2452 6.2452 7.6127 7.6127 8.4359 8.4359 10.0050 10.0050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.2470-0.3722 ( 10825 PWs) bands (ev): -41.7535 -41.7535 -41.7268 -41.7268 -18.4624 -18.4624 -18.1362 -18.1362 -16.9682 -16.9682 -16.7199 -16.7199 -5.8147 -5.8147 -5.3675 -5.3675 -4.5714 -4.5714 -3.6652 -3.6652 -3.5562 -3.5562 -3.3329 -3.3329 -1.2133 -1.2133 -1.0461 -1.0461 -0.7108 -0.7108 -0.6246 -0.6246 -0.0765 -0.0765 0.0332 0.0332 5.7164 5.7164 6.9539 6.9539 8.3545 8.3545 9.8626 9.8626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4483-0.2222 ( 10826 PWs) bands (ev): -41.7541 -41.7541 -41.7275 -41.7275 -18.4682 -18.4682 -18.1623 -18.1623 -16.9879 -16.9879 -16.7649 -16.7649 -5.8363 -5.8363 -5.2448 -5.2448 -4.5526 -4.5526 -3.5474 -3.5474 -3.5151 -3.5151 -3.1849 -3.1849 -1.0466 -1.0466 -0.9858 -0.9858 -0.6771 -0.6771 -0.6461 -0.6461 -0.1068 -0.1068 -0.0815 -0.0815 5.6886 5.6886 6.9870 6.9870 7.9402 7.9402 9.4417 9.4417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4483-0.0167 ( 10848 PWs) bands (ev): -41.7535 -41.7535 -41.7268 -41.7268 -18.4594 -18.4594 -18.1440 -18.1440 -16.9717 -16.9717 -16.7085 -16.7085 -5.8877 -5.8877 -5.2744 -5.2744 -4.6805 -4.6805 -3.6354 -3.6354 -3.5878 -3.5878 -3.3179 -3.3179 -1.3075 -1.3075 -1.1922 -1.1922 -0.5092 -0.5092 -0.4677 -0.4677 -0.0018 -0.0018 0.0680 0.0680 5.9294 5.9294 7.1532 7.1532 8.0182 8.0182 9.2490 9.2490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4483 0.1889 ( 10854 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4176 -18.4176 -18.1036 -18.1036 -16.8943 -16.8943 -16.6257 -16.6257 -6.0430 -6.0430 -5.2841 -5.2841 -4.9625 -4.9625 -3.8727 -3.8727 -3.6350 -3.6350 -3.5472 -3.5472 -1.7018 -1.7018 -1.4876 -1.4876 -0.3997 -0.3997 -0.2754 -0.2754 0.0863 0.0863 0.2625 0.2625 6.3352 6.3352 7.8537 7.8537 8.0662 8.0662 9.2369 9.2369 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4483 0.3944 ( 10882 PWs) bands (ev): -41.7496 -41.7496 -41.7231 -41.7231 -18.3617 -18.3617 -18.0597 -18.0597 -16.7925 -16.7925 -16.5498 -16.5498 -6.2701 -6.2701 -5.3182 -5.3182 -5.2714 -5.2714 -4.0601 -4.0601 -3.6927 -3.6927 -3.6666 -3.6666 -2.0476 -2.0476 -1.8031 -1.8031 -0.3038 -0.3038 -0.1112 -0.1112 0.1602 0.1602 0.4082 0.4082 6.7123 6.7123 7.9526 7.9526 8.1200 8.1200 8.9963 8.9963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4483 0.6000 ( 10886 PWs) bands (ev): -41.7483 -41.7483 -41.7218 -41.7218 -18.3172 -18.3172 -18.0330 -18.0330 -16.7194 -16.7194 -16.5134 -16.5134 -6.4521 -6.4521 -5.5368 -5.5368 -5.2477 -5.2477 -4.1429 -4.1429 -3.7333 -3.7333 -3.6678 -3.6678 -2.2229 -2.2229 -1.9993 -1.9993 -0.2972 -0.2972 -0.0323 -0.0323 0.1816 0.1816 0.4424 0.4424 7.1454 7.1454 7.4699 7.4699 7.8311 7.8311 9.3668 9.3668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4483-1.0445 ( 10845 PWs) bands (ev): -41.7482 -41.7482 -41.7218 -41.7218 -18.3050 -18.3050 -18.0366 -18.0366 -16.7130 -16.7130 -16.5369 -16.5369 -6.4669 -6.4669 -5.4841 -5.4841 -5.2206 -5.2206 -4.1289 -4.1289 -3.7133 -3.7133 -3.6379 -3.6379 -2.1688 -2.1688 -2.0017 -2.0017 -0.4263 -0.4263 -0.0744 -0.0744 0.1268 0.1268 0.3354 0.3354 6.9526 6.9526 7.8224 7.8224 7.8856 7.8856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4483-0.8389 ( 10862 PWs) bands (ev): -41.7496 -41.7496 -41.7231 -41.7231 -18.3319 -18.3319 -18.0688 -18.0688 -16.7675 -16.7675 -16.6168 -16.6168 -6.2986 -6.2986 -5.2000 -5.2000 -5.1796 -5.1796 -4.0326 -4.0326 -3.6437 -3.6437 -3.5910 -3.5910 -1.8972 -1.8972 -1.7966 -1.7966 -0.6364 -0.6364 -0.2221 -0.2221 0.0180 0.0180 0.1272 0.1272 6.7520 6.7520 8.0523 8.0523 8.1143 8.1143 9.4721 9.4721 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4483-0.6334 ( 10876 PWs) bands (ev): -41.7516 -41.7516 -41.7251 -41.7251 -18.3853 -18.3853 -18.1138 -18.1138 -16.8519 -16.8519 -16.7139 -16.7139 -6.0598 -6.0598 -5.1935 -5.1935 -4.7995 -4.7995 -3.8553 -3.8553 -3.5497 -3.5497 -3.4934 -3.4934 -1.4814 -1.4814 -1.4414 -1.4414 -0.8053 -0.8053 -0.4328 -0.4328 -0.0897 -0.0897 -0.0772 -0.0772 6.4176 6.4176 7.8317 7.8317 8.0990 8.0990 9.4375 9.4375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4483-0.4278 ( 10819 PWs) bands (ev): -41.7534 -41.7534 -41.7268 -41.7268 -18.4393 -18.4393 -18.1506 -18.1506 -16.9384 -16.9384 -16.7705 -16.7705 -5.8900 -5.8900 -5.2114 -5.2114 -4.5751 -4.5751 -3.6258 -3.6258 -3.5324 -3.5324 -3.2818 -3.2818 -1.1081 -1.1081 -1.0561 -1.0561 -0.8248 -0.8248 -0.6648 -0.6648 -0.1696 -0.1696 -0.1273 -0.1273 5.9161 5.9161 7.3216 7.3216 7.9956 7.9956 9.6486 9.6486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569 0.0000 ( 10848 PWs) bands (ev): -41.7541 -41.7541 -41.7275 -41.7275 -18.4713 -18.4713 -18.1606 -18.1606 -16.9603 -16.9603 -16.7917 -16.7917 -5.8578 -5.8578 -5.2098 -5.2098 -4.5706 -4.5706 -3.6042 -3.6042 -3.4663 -3.4663 -3.1645 -3.1645 -0.9985 -0.9985 -0.9222 -0.9222 -0.8242 -0.8242 -0.6168 -0.6168 -0.1575 -0.1575 -0.0251 -0.0251 5.5727 5.5727 7.1846 7.1846 7.9190 7.9190 9.5270 9.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569 0.2056 ( 10857 PWs) bands (ev): -41.7534 -41.7534 -41.7268 -41.7268 -18.4517 -18.4517 -18.1460 -18.1460 -16.9379 -16.9379 -16.7559 -16.7559 -5.9086 -5.9086 -5.2136 -5.2136 -4.6355 -4.6355 -3.6868 -3.6868 -3.5270 -3.5270 -3.2723 -3.2723 -1.2033 -1.2033 -1.1276 -1.1276 -0.6966 -0.6966 -0.5821 -0.5821 -0.0624 -0.0624 -0.0085 -0.0085 5.8374 5.8374 7.3845 7.3845 7.9984 7.9984 9.3595 9.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569 0.4111 ( 10856 PWs) bands (ev): -41.7516 -41.7516 -41.7251 -41.7251 -18.4021 -18.4021 -18.1085 -18.1085 -16.8737 -16.8737 -16.6688 -16.6688 -6.0657 -6.0657 -5.2207 -5.2207 -4.8749 -4.8749 -3.8999 -3.8999 -3.6290 -3.6290 -3.4553 -3.4553 -1.6139 -1.6139 -1.4474 -1.4474 -0.6417 -0.6417 -0.3674 -0.3674 -0.0033 -0.0033 0.1531 0.1531 6.3669 6.3669 7.7938 7.7938 8.1401 8.1401 9.2778 9.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569 0.6167 ( 10874 PWs) bands (ev): -41.7496 -41.7496 -41.7231 -41.7231 -18.3462 -18.3462 -18.0648 -18.0648 -16.7892 -16.7892 -16.5739 -16.5739 -6.2886 -6.2886 -5.2688 -5.2688 -5.2036 -5.2036 -4.0664 -4.0664 -3.7384 -3.7384 -3.5488 -3.5488 -1.9944 -1.9944 -1.7762 -1.7762 -0.4841 -0.4841 -0.1680 -0.1680 0.0504 0.0504 0.3234 0.3234 6.7413 6.7413 7.8806 7.8806 8.2365 8.2365 9.1774 9.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569 0.8222 ( 10867 PWs) bands (ev): -41.7482 -41.7482 -41.7218 -41.7218 -18.3100 -18.3100 -18.0355 -18.0355 -16.7274 -16.7274 -16.5141 -16.5141 -6.4538 -6.4538 -5.5259 -5.5259 -5.2200 -5.2200 -4.1464 -4.1464 -3.7881 -3.7881 -3.5865 -3.5865 -2.2179 -2.2179 -1.9722 -1.9722 -0.3163 -0.3163 -0.0878 -0.0878 0.1077 0.1077 0.4239 0.4239 7.0410 7.0410 7.6055 7.6055 7.8738 7.8738 9.3795 9.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569-0.8222 ( 10867 PWs) bands (ev): -41.7482 -41.7482 -41.7218 -41.7218 -18.3100 -18.3100 -18.0355 -18.0355 -16.7274 -16.7274 -16.5141 -16.5141 -6.4538 -6.4538 -5.5259 -5.5259 -5.2200 -5.2200 -4.1464 -4.1464 -3.7881 -3.7881 -3.5865 -3.5865 -2.2179 -2.2179 -1.9722 -1.9722 -0.3163 -0.3163 -0.0878 -0.0878 0.1077 0.1077 0.4239 0.4239 7.0410 7.0410 7.6055 7.6055 7.8738 7.8738 9.3795 9.3795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569-0.6167 ( 10874 PWs) bands (ev): -41.7496 -41.7496 -41.7231 -41.7231 -18.3462 -18.3462 -18.0648 -18.0648 -16.7892 -16.7892 -16.5739 -16.5739 -6.2886 -6.2886 -5.2688 -5.2688 -5.2036 -5.2036 -4.0664 -4.0664 -3.7384 -3.7384 -3.5488 -3.5488 -1.9944 -1.9944 -1.7762 -1.7762 -0.4841 -0.4841 -0.1680 -0.1680 0.0504 0.0504 0.3234 0.3234 6.7413 6.7413 7.8806 7.8806 8.2365 8.2365 9.1774 9.1774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569-0.4111 ( 10856 PWs) bands (ev): -41.7516 -41.7516 -41.7251 -41.7251 -18.4021 -18.4021 -18.1085 -18.1085 -16.8737 -16.8737 -16.6688 -16.6688 -6.0657 -6.0657 -5.2207 -5.2207 -4.8749 -4.8749 -3.8999 -3.8999 -3.6290 -3.6290 -3.4553 -3.4553 -1.6139 -1.6139 -1.4474 -1.4474 -0.6417 -0.6417 -0.3674 -0.3674 -0.0033 -0.0033 0.1531 0.1531 6.3669 6.3669 7.7938 7.7938 8.1401 8.1401 9.2778 9.2778 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.3569-0.2056 ( 10857 PWs) bands (ev): -41.7534 -41.7534 -41.7268 -41.7268 -18.4517 -18.4517 -18.1460 -18.1460 -16.9379 -16.9379 -16.7559 -16.7559 -5.9086 -5.9086 -5.2136 -5.2136 -4.6355 -4.6355 -3.6868 -3.6868 -3.5270 -3.5270 -3.2723 -3.2723 -1.2033 -1.2033 -1.1276 -1.1276 -0.6966 -0.6966 -0.5821 -0.5821 -0.0624 -0.0624 -0.0085 -0.0085 5.8374 5.8374 7.3845 7.3845 7.9984 7.9984 9.3595 9.3595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556-0.0556 ( 10869 PWs) bands (ev): -41.7543 -41.7543 -41.7274 -41.7274 -18.5020 -18.5020 -18.1440 -18.1440 -16.9771 -16.9771 -16.7443 -16.7443 -5.8274 -5.8274 -5.3457 -5.3457 -4.6154 -4.6154 -3.6940 -3.6940 -3.4451 -3.4451 -3.1979 -3.1979 -1.0794 -1.0794 -1.0409 -1.0409 -0.6047 -0.6047 -0.5654 -0.5654 0.0936 0.0936 0.1416 0.1416 5.2619 5.2619 6.8665 6.8665 8.2576 8.2576 9.7714 9.7714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556 0.1500 ( 10854 PWs) bands (ev): -41.7535 -41.7535 -41.7268 -41.7268 -18.4783 -18.4783 -18.1297 -18.1297 -16.9293 -16.9293 -16.7431 -16.7431 -5.8693 -5.8693 -5.3231 -5.3231 -4.6388 -4.6388 -3.7447 -3.7447 -3.5606 -3.5606 -3.2929 -3.2929 -1.2264 -1.2264 -1.1201 -1.1201 -0.7240 -0.7240 -0.3940 -0.3940 -0.0251 -0.0251 0.1295 0.1295 5.4810 5.4810 7.2419 7.2419 8.2740 8.2740 9.9666 9.9666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556 0.3556 ( 10855 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4185 -18.4185 -18.0954 -18.0954 -16.8439 -16.8439 -16.6924 -16.6924 -6.0046 -6.0046 -5.3121 -5.3121 -4.7675 -4.7675 -3.9410 -3.9410 -3.7555 -3.7555 -3.4536 -3.4536 -1.5047 -1.5047 -1.4977 -1.4977 -0.6690 -0.6690 -0.3625 -0.3625 0.0419 0.0419 0.1324 0.1324 6.0797 6.0797 7.8061 7.8061 8.2729 8.2729 9.8087 9.8087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556 0.5611 ( 10853 PWs) bands (ev): -41.7496 -41.7496 -41.7231 -41.7231 -18.3505 -18.3505 -18.0563 -18.0563 -16.7607 -16.7607 -16.6115 -16.6115 -6.2177 -6.2177 -5.3190 -5.3190 -5.0533 -5.0533 -4.0849 -4.0849 -3.9191 -3.9191 -3.5254 -3.5254 -1.8937 -1.8937 -1.7784 -1.7784 -0.5885 -0.5885 -0.3007 -0.3007 0.1193 0.1193 0.2181 0.2181 6.6690 6.6690 7.8954 7.8954 8.3767 8.3767 9.7737 9.7737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556 0.7667 ( 10862 PWs) bands (ev): -41.7483 -41.7483 -41.7218 -41.7218 -18.3078 -18.3078 -18.0296 -18.0296 -16.7123 -16.7123 -16.5458 -16.5458 -6.3767 -6.3767 -5.3969 -5.3969 -5.2416 -5.2416 -4.1664 -4.1664 -3.9581 -3.9581 -3.5561 -3.5561 -2.1446 -2.1446 -1.9402 -1.9402 -0.4863 -0.4863 -0.1717 -0.1717 0.0691 0.0691 0.3295 0.3295 7.0641 7.0641 7.6201 7.6201 8.3723 8.3723 9.7162 9.7162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556-0.8778 ( 10846 PWs) bands (ev): -41.7483 -41.7483 -41.7218 -41.7218 -18.3109 -18.3109 -18.0287 -18.0287 -16.7236 -16.7236 -16.5295 -16.5295 -6.3609 -6.3609 -5.4042 -5.4042 -5.2793 -5.2793 -4.1880 -4.1880 -3.9395 -3.9395 -3.5641 -3.5641 -2.1819 -2.1819 -1.9255 -1.9255 -0.3923 -0.3923 -0.1536 -0.1536 0.0320 0.0320 0.3586 0.3586 7.1598 7.1598 7.5110 7.5110 8.3085 8.3085 9.6678 9.6678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556-0.6722 ( 10845 PWs) bands (ev): -41.7496 -41.7496 -41.7230 -41.7230 -18.3568 -18.3568 -18.0553 -18.0553 -16.7952 -16.7952 -16.5647 -16.5647 -6.1839 -6.1839 -5.3299 -5.3299 -5.1578 -5.1578 -4.1217 -4.1217 -3.8798 -3.8798 -3.5488 -3.5488 -1.9946 -1.9946 -1.7339 -1.7339 -0.4726 -0.4726 -0.1694 -0.1694 -0.0019 -0.0019 0.3569 0.3569 6.6750 6.6750 7.8989 7.8989 8.4439 8.4439 9.4245 9.4245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556-0.4667 ( 10854 PWs) bands (ev): -41.7517 -41.7517 -41.7250 -41.7250 -18.4232 -18.4232 -18.0964 -18.0964 -16.8911 -16.8911 -16.6315 -16.6315 -5.9765 -5.9765 -5.3572 -5.3572 -4.8440 -4.8440 -3.9604 -3.9604 -3.7178 -3.7178 -3.4946 -3.4946 -1.6458 -1.6458 -1.4283 -1.4283 -0.6511 -0.6511 -0.1471 -0.1471 -0.0931 -0.0931 0.3466 0.3466 6.1575 6.1575 7.4921 7.4921 8.6917 8.6917 9.5905 9.5905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.1556-0.2611 ( 10857 PWs) bands (ev): -41.7535 -41.7535 -41.7267 -41.7267 -18.4801 -18.4801 -18.1313 -18.1313 -16.9628 -16.9628 -16.7008 -16.7008 -5.8555 -5.8555 -5.3650 -5.3650 -4.6594 -4.6594 -3.7690 -3.7690 -3.5222 -3.5222 -3.3337 -3.3337 -1.2729 -1.2729 -1.1490 -1.1490 -0.7191 -0.7191 -0.3492 -0.3492 0.0080 0.0080 0.2829 0.2829 5.5845 5.5845 6.9759 6.9759 8.4436 8.4436 9.6209 9.6209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8858 ev ! total energy = -166.81953726 Ry Harris-Foulkes estimate = -166.81953727 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -86.27375320 Ry hartree contribution = 55.63502242 Ry xc contribution = -41.62073419 Ry ewald contribution = -94.56007229 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file LiH3O2.save init_run : 8.60s CPU 8.80s WALL ( 1 calls) electrons : 470.22s CPU 475.28s WALL ( 1 calls) Called by init_run: wfcinit : 8.43s CPU 8.58s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 402.35s CPU 406.72s WALL ( 24 calls) sum_band : 67.20s CPU 67.80s WALL ( 24 calls) v_of_rho : 0.14s CPU 0.16s WALL ( 25 calls) v_h : 0.01s CPU 0.01s WALL ( 25 calls) v_xc : 0.13s CPU 0.15s WALL ( 25 calls) newd : 0.32s CPU 0.33s WALL ( 25 calls) mix_rho : 0.16s CPU 0.15s WALL ( 24 calls) Called by c_bands: init_us_2 : 1.61s CPU 1.57s WALL ( 5537 calls) cegterg : 392.27s CPU 395.46s WALL ( 2712 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.30s WALL ( 2712 calls) addusdens : 0.30s CPU 0.31s WALL ( 24 calls) Called by *egterg: h_psi : 310.54s CPU 313.27s WALL ( 10256 calls) s_psi : 7.01s CPU 7.03s WALL ( 10256 calls) g_psi : 0.67s CPU 0.69s WALL ( 7431 calls) cdiaghg : 42.52s CPU 42.81s WALL ( 10143 calls) cegterg:over : 10.24s CPU 10.31s WALL ( 7431 calls) cegterg:upda : 10.63s CPU 10.67s WALL ( 7431 calls) cegterg:last : 3.41s CPU 3.38s WALL ( 2712 calls) cdiaghg:chol : 2.48s CPU 2.68s WALL ( 10143 calls) cdiaghg:inve : 1.27s CPU 1.17s WALL ( 10143 calls) cdiaghg:para : 2.48s CPU 2.50s WALL ( 20286 calls) Called by h_psi: h_psi:vloc : 292.58s CPU 295.32s WALL ( 10256 calls) h_psi:vnl : 16.57s CPU 16.62s WALL ( 10256 calls) add_vuspsi : 6.93s CPU 6.74s WALL ( 10256 calls) General routines calbec : 12.77s CPU 13.03s WALL ( 12968 calls) fft : 0.16s CPU 0.19s WALL ( 471 calls) fftw : 331.82s CPU 334.43s WALL ( 1448672 calls) Parallel routines fft_scatter : 104.06s CPU 105.01s WALL ( 1449143 calls) PWSCF : 8m 7.40s CPU 8m16.69s WALL This run was terminated on: 19:18:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=