Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:52:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 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 = 8 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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 0.38 Mb ( 626, 40) NL pseudopotentials 0.42 Mb ( 313, 88) 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 1.53 Mb ( 626, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.11 Mb ( 88, 2, 40) 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 31.99076, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 59.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 25.1 secs total energy = -160.68625716 Ry Harris-Foulkes estimate = -161.35602652 Ry estimated scf accuracy < 0.99746920 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 4.2 total cpu time spent up to now is 45.7 secs total energy = -160.48950288 Ry Harris-Foulkes estimate = -162.74034664 Ry estimated scf accuracy < 8.21239673 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-03, avg # of iterations = 4.9 total cpu time spent up to now is 65.5 secs total energy = -161.13085424 Ry Harris-Foulkes estimate = -161.30240444 Ry estimated scf accuracy < 0.59696388 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-03, avg # of iterations = 2.5 total cpu time spent up to now is 81.4 secs total energy = -161.22107453 Ry Harris-Foulkes estimate = -161.24906876 Ry estimated scf accuracy < 0.14729602 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-04, avg # of iterations = 2.8 total cpu time spent up to now is 98.1 secs total energy = -161.24555392 Ry Harris-Foulkes estimate = -161.25112110 Ry estimated scf accuracy < 0.03514678 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 1.9 total cpu time spent up to now is 112.8 secs total energy = -161.24951345 Ry Harris-Foulkes estimate = -161.25118491 Ry estimated scf accuracy < 0.01045865 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 3.9 total cpu time spent up to now is 130.8 secs total energy = -161.25122476 Ry Harris-Foulkes estimate = -161.25158024 Ry estimated scf accuracy < 0.00160490 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-06, avg # of iterations = 3.7 total cpu time spent up to now is 150.3 secs total energy = -161.25151381 Ry Harris-Foulkes estimate = -161.25156231 Ry estimated scf accuracy < 0.00017144 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-07, avg # of iterations = 3.0 total cpu time spent up to now is 168.1 secs total energy = -161.25157614 Ry Harris-Foulkes estimate = -161.25158787 Ry estimated scf accuracy < 0.00019711 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-07, avg # of iterations = 1.0 total cpu time spent up to now is 182.1 secs total energy = -161.25157428 Ry Harris-Foulkes estimate = -161.25158129 Ry estimated scf accuracy < 0.00004269 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 1.2 total cpu time spent up to now is 196.2 secs total energy = -161.25157802 Ry Harris-Foulkes estimate = -161.25157928 Ry estimated scf accuracy < 0.00000695 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-08, avg # of iterations = 3.0 total cpu time spent up to now is 214.3 secs total energy = -161.25157967 Ry Harris-Foulkes estimate = -161.25157972 Ry estimated scf accuracy < 0.00000028 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-10, avg # of iterations = 3.8 total cpu time spent up to now is 235.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10873 PWs) bands (ev): -43.4537 -43.4537 -43.4237 -43.4237 -18.6804 -18.6804 -18.5154 -18.5154 -16.5894 -16.5894 -16.5643 -16.5643 -4.9659 -4.9659 -4.7307 -4.7307 -3.7102 -3.7102 -3.4778 -3.4778 -2.9507 -2.9507 -2.7038 -2.7038 -1.3601 -1.3601 -1.3002 -1.3002 -1.2513 -1.2513 -1.1028 -1.1028 -1.0083 -1.0083 -1.0054 -1.0054 4.1397 4.1397 5.9748 5.9748 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8551 0.8551 0.0672 0.0672 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2056 ( 10861 PWs) bands (ev): -43.4529 -43.4529 -43.4230 -43.4230 -18.6428 -18.6428 -18.4883 -18.4883 -16.5815 -16.5815 -16.5552 -16.5552 -5.1478 -5.1478 -4.9685 -4.9685 -3.6220 -3.6220 -3.4708 -3.4708 -2.8977 -2.8977 -2.6864 -2.6864 -1.4926 -1.4926 -1.4291 -1.4291 -1.2802 -1.2802 -1.1408 -1.1408 -1.0788 -1.0788 -1.0405 -1.0405 4.5530 4.5530 6.3952 6.3952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0163 0.0163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4111 ( 10854 PWs) bands (ev): -43.4511 -43.4511 -43.4213 -43.4213 -18.5443 -18.5443 -18.4182 -18.4182 -16.5628 -16.5628 -16.5322 -16.5322 -5.6180 -5.6180 -5.5281 -5.5281 -3.3800 -3.3800 -3.3731 -3.3731 -2.7506 -2.7506 -2.6274 -2.6274 -1.7961 -1.7961 -1.7384 -1.7384 -1.3870 -1.3870 -1.2881 -1.2881 -1.2061 -1.2061 -1.1278 -1.1278 5.5432 5.5432 7.4357 7.4357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9770 0.9770 0.0288 0.0288 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6167 ( 10824 PWs) bands (ev): -43.4489 -43.4489 -43.4194 -43.4194 -18.4259 -18.4259 -18.3360 -18.3360 -16.5443 -16.5443 -16.5056 -16.5056 -6.1359 -6.1359 -6.1017 -6.1017 -3.1890 -3.1890 -3.0252 -3.0252 -2.5600 -2.5600 -2.5391 -2.5391 -2.1103 -2.1103 -2.0551 -2.0551 -1.5542 -1.5542 -1.5154 -1.5154 -1.3223 -1.3223 -1.2680 -1.2680 6.6633 6.6633 8.4855 8.4855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2681 0.2681 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8222 ( 10823 PWs) bands (ev): -43.4476 -43.4476 -43.4181 -43.4181 -18.3442 -18.3442 -18.2811 -18.2811 -16.5342 -16.5342 -16.4881 -16.4881 -6.4572 -6.4572 -6.4492 -6.4492 -3.0245 -3.0245 -2.6700 -2.6700 -2.4736 -2.4736 -2.4614 -2.4614 -2.2915 -2.2915 -2.2396 -2.2396 -1.7132 -1.7132 -1.6999 -1.6999 -1.4163 -1.4163 -1.4002 -1.4002 7.4756 7.4756 8.7174 8.7174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2013-0.0556 ( 10857 PWs) bands (ev): -43.4536 -43.4536 -43.4237 -43.4237 -18.6646 -18.6646 -18.5271 -18.5271 -16.5917 -16.5917 -16.5725 -16.5725 -4.9529 -4.9529 -4.7359 -4.7359 -3.6015 -3.6015 -3.3708 -3.3708 -2.9601 -2.9601 -2.6795 -2.6795 -1.3654 -1.3654 -1.3531 -1.3531 -1.3154 -1.3154 -1.2445 -1.2445 -1.0779 -1.0779 -1.0335 -1.0335 4.3763 4.3763 5.8540 5.8540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8973 0.8973 0.7796 0.7796 0.1810 0.1810 0.0012 0.0012 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): -43.4529 -43.4529 -43.4230 -43.4230 -18.6394 -18.6394 -18.4913 -18.4913 -16.5795 -16.5795 -16.5590 -16.5590 -5.1310 -5.1310 -4.9774 -4.9774 -3.5777 -3.5777 -3.4832 -3.4832 -2.8969 -2.8969 -2.6981 -2.6981 -1.5022 -1.5022 -1.4341 -1.4341 -1.2742 -1.2742 -1.1856 -1.1856 -1.0767 -1.0767 -1.0430 -1.0430 4.6884 4.6884 6.3337 6.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0105 0.0105 0.0000 0.0000 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): -43.4510 -43.4510 -43.4213 -43.4213 -18.5524 -18.5524 -18.4140 -18.4140 -16.5556 -16.5556 -16.5318 -16.5318 -5.6071 -5.6071 -5.5417 -5.5417 -3.4834 -3.4834 -3.3882 -3.3882 -2.8151 -2.8151 -2.6132 -2.6132 -1.8057 -1.8057 -1.7212 -1.7212 -1.3619 -1.3619 -1.2579 -1.2579 -1.0997 -1.0997 -1.0580 -1.0580 5.5931 5.5931 7.4219 7.4219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8706 0.8706 0.0032 0.0032 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): -43.4489 -43.4489 -43.4194 -43.4194 -18.4403 -18.4403 -18.3287 -18.3287 -16.5332 -16.5332 -16.5032 -16.5032 -6.1486 -6.1486 -6.1002 -6.1002 -3.3259 -3.3259 -3.1153 -3.1153 -2.7328 -2.7328 -2.4626 -2.4626 -2.1139 -2.1139 -2.0090 -2.0090 -1.5177 -1.5177 -1.4460 -1.4460 -1.1791 -1.1791 -1.1148 -1.1148 6.6765 6.6765 8.6255 8.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2013 0.7667 ( 10839 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3559 -18.3559 -18.2758 -18.2758 -16.5237 -16.5237 -16.4867 -16.4867 -6.4888 -6.4888 -6.4330 -6.4330 -3.1175 -3.1175 -2.8512 -2.8512 -2.6418 -2.6418 -2.4003 -2.4003 -2.2575 -2.2575 -2.1536 -2.1536 -1.6788 -1.6788 -1.6128 -1.6128 -1.3374 -1.3374 -1.2267 -1.2267 7.4834 7.4834 8.7680 8.7681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5263 0.5263 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2013-0.8778 ( 10849 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3428 -18.3428 -18.2840 -18.2840 -16.5294 -16.5294 -16.4905 -16.4905 -6.4822 -6.4822 -6.4406 -6.4406 -2.9998 -2.9998 -2.6769 -2.6769 -2.5589 -2.5589 -2.5358 -2.5358 -2.2344 -2.2344 -2.1391 -2.1391 -1.7702 -1.7702 -1.6087 -1.6087 -1.4578 -1.4578 -1.3535 -1.3535 7.5350 7.5350 8.6320 8.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7845 0.7845 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2013-0.6722 ( 10826 PWs) bands (ev): -43.4489 -43.4489 -43.4194 -43.4194 -18.4072 -18.4072 -18.3507 -18.3507 -16.5463 -16.5463 -16.5127 -16.5127 -6.1386 -6.1386 -6.1145 -6.1145 -3.0648 -3.0648 -2.8414 -2.8414 -2.5829 -2.5829 -2.5410 -2.5410 -2.0649 -2.0649 -2.0364 -2.0364 -1.7463 -1.7463 -1.5523 -1.5523 -1.4111 -1.4111 -1.3250 -1.3250 6.8679 6.8679 8.0986 8.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.3088 0.3088 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2013-0.4667 ( 10839 PWs) bands (ev): -43.4510 -43.4510 -43.4214 -43.4214 -18.5168 -18.5168 -18.4387 -18.4387 -16.5682 -16.5682 -16.5427 -16.5427 -5.6199 -5.6199 -5.5387 -5.5387 -3.2704 -3.2704 -3.0815 -3.0815 -2.7866 -2.7866 -2.5248 -2.5248 -1.8214 -1.8214 -1.7496 -1.7496 -1.6171 -1.6171 -1.4709 -1.4709 -1.2825 -1.2825 -1.1760 -1.1760 5.8287 5.8287 7.1241 7.1241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2013-0.2611 ( 10853 PWs) bands (ev): -43.4529 -43.4529 -43.4231 -43.4231 -18.6175 -18.6175 -18.5069 -18.5069 -16.5865 -16.5865 -16.5661 -16.5661 -5.1452 -5.1452 -4.9751 -4.9751 -3.4864 -3.4864 -3.2334 -3.2334 -2.9447 -2.9447 -2.6013 -2.6013 -1.5625 -1.5625 -1.4587 -1.4587 -1.4441 -1.4441 -1.3326 -1.3326 -1.1562 -1.1562 -1.0724 -1.0724 4.8464 4.8464 6.1941 6.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.4382 0.4382 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): -43.4535 -43.4535 -43.4238 -43.4238 -18.6288 -18.6288 -18.5562 -18.5562 -16.5939 -16.5939 -16.5873 -16.5873 -4.9314 -4.9314 -4.7453 -4.7453 -3.4128 -3.4128 -3.1791 -3.1791 -2.9403 -2.9403 -2.5567 -2.5567 -1.8131 -1.8131 -1.5095 -1.5095 -1.3377 -1.3377 -1.3121 -1.3121 -1.1353 -1.1353 -1.0047 -1.0047 4.8956 4.8956 5.5200 5.5200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5332 0.5332 0.1479 0.1479 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): -43.4528 -43.4528 -43.4231 -43.4231 -18.6096 -18.6096 -18.5143 -18.5143 -16.5808 -16.5808 -16.5747 -16.5747 -5.1169 -5.1169 -4.9914 -4.9914 -3.4365 -3.4365 -3.1679 -3.1679 -3.0226 -3.0226 -2.5804 -2.5804 -1.6589 -1.6589 -1.4515 -1.4515 -1.4320 -1.4320 -1.3660 -1.3660 -1.1687 -1.1687 -1.0572 -1.0572 5.1687 5.1687 5.9881 5.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9991 0.9991 0.9009 0.9009 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): -43.4510 -43.4510 -43.4214 -43.4214 -18.5344 -18.5344 -18.4276 -18.4276 -16.5528 -16.5528 -16.5457 -16.5457 -5.5969 -5.5969 -5.5664 -5.5664 -3.3615 -3.3615 -3.2273 -3.2273 -2.8048 -2.8048 -2.6473 -2.6473 -1.7981 -1.7981 -1.7149 -1.7149 -1.3954 -1.3954 -1.3473 -1.3473 -1.2092 -1.2092 -1.1646 -1.1646 5.9850 5.9850 6.9895 6.9896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.6980 0.6980 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4026 0.5055 ( 10842 PWs) bands (ev): -43.4489 -43.4489 -43.4195 -43.4195 -18.4353 -18.4353 -18.3340 -18.3340 -16.5235 -16.5235 -16.5135 -16.5135 -6.1645 -6.1645 -6.1071 -6.1071 -3.2686 -3.2686 -3.0796 -3.0796 -2.7502 -2.7502 -2.5221 -2.5221 -2.0700 -2.0700 -1.9965 -1.9965 -1.4931 -1.4931 -1.4496 -1.4496 -1.1961 -1.1961 -1.1445 -1.1445 6.9364 6.9364 8.0272 8.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4026 0.7111 ( 10844 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3615 -18.3615 -18.2758 -18.2758 -16.5075 -16.5075 -16.4931 -16.4931 -6.5177 -6.5177 -6.4302 -6.4302 -3.1561 -3.1561 -2.8954 -2.8954 -2.8143 -2.8143 -2.3395 -2.3395 -2.2135 -2.2135 -2.1387 -2.1387 -1.6427 -1.6427 -1.6133 -1.6133 -1.1972 -1.1972 -1.1408 -1.1408 7.5563 7.5563 8.6928 8.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -43.4475 -43.4475 -43.4182 -43.4182 -18.3543 -18.3543 -18.2799 -18.2799 -16.5122 -16.5122 -16.4943 -16.4943 -6.5147 -6.5147 -6.4337 -6.4337 -3.0658 -3.0658 -2.8893 -2.8893 -2.7349 -2.7349 -2.4249 -2.4249 -2.1798 -2.1798 -2.1249 -2.1249 -1.6625 -1.6625 -1.6013 -1.6013 -1.3039 -1.3039 -1.2005 -1.2005 7.6026 7.6026 8.5416 8.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0865 0.0865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4026-0.7278 ( 10835 PWs) bands (ev): -43.4489 -43.4489 -43.4195 -43.4195 -18.4150 -18.4150 -18.3474 -18.3474 -16.5340 -16.5340 -16.5170 -16.5170 -6.1570 -6.1570 -6.1170 -6.1170 -3.1065 -3.1065 -2.8768 -2.8768 -2.7060 -2.7060 -2.6075 -2.6075 -2.0105 -2.0105 -1.9897 -1.9897 -1.6432 -1.6432 -1.4755 -1.4755 -1.3334 -1.3334 -1.3143 -1.3143 7.1704 7.1704 7.6774 7.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4543 0.4543 0.1692 0.1692 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4026-0.5222 ( 10838 PWs) bands (ev): -43.4509 -43.4509 -43.4214 -43.4214 -18.5063 -18.5063 -18.4489 -18.4489 -16.5628 -16.5628 -16.5502 -16.5502 -5.6049 -5.6049 -5.5640 -5.5640 -3.2210 -3.2210 -3.0181 -3.0181 -2.7901 -2.7901 -2.5575 -2.5575 -1.8191 -1.8191 -1.7252 -1.7252 -1.6994 -1.6994 -1.4802 -1.4802 -1.2926 -1.2926 -1.1746 -1.1746 6.2845 6.2845 6.6695 6.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4026-0.3167 ( 10856 PWs) bands (ev): -43.4528 -43.4528 -43.4231 -43.4231 -18.5875 -18.5875 -18.5325 -18.5325 -16.5864 -16.5864 -16.5778 -16.5778 -5.1258 -5.1258 -4.9895 -4.9895 -3.2957 -3.2957 -3.2268 -3.2268 -2.7107 -2.7107 -2.6425 -2.6425 -1.8594 -1.8594 -1.5770 -1.5770 -1.4527 -1.4527 -1.4183 -1.4183 -1.1800 -1.1800 -1.0494 -1.0494 5.3549 5.3549 5.8160 5.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9977 0.9977 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): -43.4536 -43.4536 -43.4237 -43.4237 -18.6646 -18.6646 -18.5271 -18.5271 -16.5917 -16.5917 -16.5725 -16.5725 -4.9529 -4.9529 -4.7359 -4.7359 -3.6015 -3.6015 -3.3708 -3.3708 -2.9601 -2.9601 -2.6795 -2.6795 -1.3654 -1.3654 -1.3531 -1.3531 -1.3154 -1.3154 -1.2445 -1.2445 -1.0779 -1.0779 -1.0335 -1.0335 4.3763 4.3763 5.8540 5.8540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8973 0.8973 0.7796 0.7796 0.1810 0.1810 0.0012 0.0012 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): -43.4529 -43.4529 -43.4230 -43.4230 -18.6394 -18.6394 -18.4913 -18.4913 -16.5795 -16.5795 -16.5590 -16.5590 -5.1310 -5.1310 -4.9774 -4.9774 -3.5777 -3.5777 -3.4832 -3.4832 -2.8969 -2.8969 -2.6981 -2.6981 -1.5022 -1.5022 -1.4341 -1.4341 -1.2742 -1.2742 -1.1856 -1.1856 -1.0767 -1.0767 -1.0430 -1.0430 4.6884 4.6884 6.3337 6.3337 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0105 0.0105 0.0000 0.0000 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): -43.4510 -43.4510 -43.4213 -43.4213 -18.5524 -18.5524 -18.4140 -18.4140 -16.5556 -16.5556 -16.5318 -16.5318 -5.6071 -5.6071 -5.5417 -5.5417 -3.4834 -3.4834 -3.3882 -3.3882 -2.8151 -2.8151 -2.6132 -2.6132 -1.8057 -1.8057 -1.7212 -1.7212 -1.3619 -1.3619 -1.2579 -1.2579 -1.0997 -1.0997 -1.0580 -1.0580 5.5931 5.5931 7.4219 7.4219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8706 0.8706 0.0032 0.0032 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): -43.4489 -43.4489 -43.4194 -43.4194 -18.4403 -18.4403 -18.3287 -18.3287 -16.5332 -16.5332 -16.5032 -16.5032 -6.1486 -6.1486 -6.1002 -6.1002 -3.3259 -3.3259 -3.1153 -3.1153 -2.7328 -2.7328 -2.4626 -2.4626 -2.1139 -2.1139 -2.0090 -2.0090 -1.5177 -1.5177 -1.4460 -1.4460 -1.1791 -1.1791 -1.1149 -1.1149 6.6765 6.6765 8.6255 8.6256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0229 0.7667 ( 10839 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3559 -18.3559 -18.2758 -18.2758 -16.5237 -16.5237 -16.4867 -16.4867 -6.4888 -6.4888 -6.4330 -6.4330 -3.1175 -3.1175 -2.8512 -2.8512 -2.6418 -2.6418 -2.4003 -2.4003 -2.2575 -2.2575 -2.1536 -2.1536 -1.6788 -1.6788 -1.6128 -1.6128 -1.3374 -1.3374 -1.2267 -1.2267 7.4834 7.4834 8.7680 8.7681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5263 0.5263 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0229-0.8778 ( 10849 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3428 -18.3428 -18.2840 -18.2840 -16.5294 -16.5294 -16.4905 -16.4905 -6.4822 -6.4822 -6.4406 -6.4406 -2.9998 -2.9998 -2.6769 -2.6769 -2.5589 -2.5589 -2.5358 -2.5358 -2.2344 -2.2344 -2.1391 -2.1391 -1.7702 -1.7702 -1.6087 -1.6087 -1.4578 -1.4578 -1.3535 -1.3535 7.5350 7.5350 8.6320 8.6320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7845 0.7845 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0229-0.6722 ( 10826 PWs) bands (ev): -43.4489 -43.4489 -43.4194 -43.4194 -18.4072 -18.4072 -18.3507 -18.3507 -16.5463 -16.5463 -16.5127 -16.5127 -6.1386 -6.1386 -6.1145 -6.1145 -3.0648 -3.0648 -2.8414 -2.8414 -2.5829 -2.5829 -2.5410 -2.5410 -2.0649 -2.0649 -2.0364 -2.0364 -1.7463 -1.7463 -1.5523 -1.5523 -1.4111 -1.4111 -1.3250 -1.3250 6.8679 6.8679 8.0986 8.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.3088 0.3088 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0229-0.4667 ( 10839 PWs) bands (ev): -43.4510 -43.4510 -43.4214 -43.4214 -18.5168 -18.5168 -18.4387 -18.4387 -16.5682 -16.5682 -16.5427 -16.5427 -5.6199 -5.6199 -5.5387 -5.5387 -3.2704 -3.2704 -3.0815 -3.0815 -2.7866 -2.7866 -2.5248 -2.5248 -1.8214 -1.8214 -1.7496 -1.7496 -1.6171 -1.6171 -1.4710 -1.4710 -1.2825 -1.2825 -1.1760 -1.1760 5.8287 5.8287 7.1241 7.1241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0193 0.0193 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0229-0.2611 ( 10853 PWs) bands (ev): -43.4529 -43.4529 -43.4231 -43.4231 -18.6175 -18.6175 -18.5069 -18.5069 -16.5865 -16.5865 -16.5661 -16.5661 -5.1452 -5.1452 -4.9751 -4.9751 -3.4864 -3.4864 -3.2334 -3.2334 -2.9447 -2.9447 -2.6013 -2.6013 -1.5625 -1.5625 -1.4587 -1.4587 -1.4441 -1.4441 -1.3326 -1.3326 -1.1562 -1.1562 -1.0724 -1.0724 4.8464 4.8464 6.1941 6.1941 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9996 0.9996 0.4382 0.4382 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): -43.4536 -43.4536 -43.4238 -43.4238 -18.6390 -18.6390 -18.5490 -18.5490 -16.5871 -16.5871 -16.5871 -16.5871 -4.9326 -4.9326 -4.7454 -4.7454 -3.4312 -3.4312 -3.2781 -3.2781 -2.8548 -2.8548 -2.8374 -2.8374 -1.4891 -1.4891 -1.3406 -1.3406 -1.3260 -1.3260 -1.2882 -1.2882 -1.1703 -1.1703 -1.1187 -1.1187 4.6771 4.6771 5.6505 5.6505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5847 0.5847 0.3251 0.3251 0.0291 0.0291 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): -43.4529 -43.4529 -43.4231 -43.4231 -18.6228 -18.6228 -18.5090 -18.5090 -16.5700 -16.5700 -16.5687 -16.5687 -5.1149 -5.1149 -4.9826 -4.9826 -3.5079 -3.5079 -3.4434 -3.4434 -2.8801 -2.8801 -2.8433 -2.8433 -1.4899 -1.4899 -1.4717 -1.4717 -1.2595 -1.2595 -1.1864 -1.1864 -1.0932 -1.0932 -1.0399 -1.0399 4.9049 4.9049 6.1480 6.1480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 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): -43.4510 -43.4510 -43.4213 -43.4213 -18.5477 -18.5477 -18.4241 -18.4241 -16.5416 -16.5416 -16.5367 -16.5367 -5.5916 -5.5916 -5.5595 -5.5595 -3.4807 -3.4807 -3.4386 -3.4386 -2.8190 -2.8190 -2.7720 -2.7720 -1.7701 -1.7701 -1.7597 -1.7597 -1.2465 -1.2465 -1.1746 -1.1746 -1.0469 -1.0469 -1.0325 -1.0325 5.6950 5.6950 7.2456 7.2456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242 0.5055 ( 10850 PWs) bands (ev): -43.4489 -43.4489 -43.4194 -43.4194 -18.4457 -18.4457 -18.3310 -18.3310 -16.5164 -16.5164 -16.5057 -16.5057 -6.1541 -6.1541 -6.1064 -6.1064 -3.3693 -3.3693 -3.2536 -3.2536 -2.6972 -2.6972 -2.6698 -2.6698 -2.0691 -2.0691 -2.0352 -2.0352 -1.3517 -1.3517 -1.2824 -1.2824 -1.0897 -1.0897 -1.0786 -1.0786 6.6774 6.6774 8.4054 8.4054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7617 0.7617 0.0192 0.0192 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): -43.4475 -43.4475 -43.4182 -43.4182 -18.3660 -18.3660 -18.2721 -18.2721 -16.5080 -16.5080 -16.4906 -16.4906 -6.5106 -6.5106 -6.4264 -6.4264 -3.1782 -3.1782 -3.0061 -3.0061 -2.6595 -2.6595 -2.5183 -2.5183 -2.2040 -2.2040 -2.1519 -2.1519 -1.5370 -1.5370 -1.4897 -1.4897 -1.2178 -1.2178 -1.2033 -1.2033 7.4330 7.4330 8.7782 8.7782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242-0.9334 ( 10844 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3519 -18.3519 -18.2759 -18.2759 -16.5196 -16.5196 -16.4986 -16.4986 -6.5112 -6.5112 -6.4271 -6.4271 -3.0072 -3.0072 -2.7552 -2.7552 -2.6191 -2.6191 -2.4747 -2.4747 -2.1200 -2.1200 -2.1032 -2.1032 -1.7320 -1.7320 -1.7054 -1.7054 -1.3875 -1.3875 -1.3783 -1.3783 7.5556 7.5556 8.6334 8.6334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9778 0.9778 0.9573 0.9573 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242-0.7278 ( 10838 PWs) bands (ev): -43.4488 -43.4488 -43.4195 -43.4195 -18.4085 -18.4085 -18.3439 -18.3439 -16.5435 -16.5435 -16.5260 -16.5260 -6.1578 -6.1578 -6.1098 -6.1098 -2.9687 -2.9687 -2.6150 -2.6150 -2.5585 -2.5585 -2.5535 -2.5535 -2.0044 -2.0044 -1.9893 -1.9893 -1.8081 -1.8081 -1.7123 -1.7123 -1.5199 -1.5199 -1.4647 -1.4647 7.0445 7.0445 7.9638 7.9638 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242-0.5222 ( 10844 PWs) bands (ev): -43.4509 -43.4509 -43.4214 -43.4214 -18.5019 -18.5019 -18.4451 -18.4451 -16.5689 -16.5689 -16.5595 -16.5595 -5.6008 -5.6008 -5.5696 -5.5696 -3.0493 -3.0493 -2.9023 -2.9023 -2.6127 -2.6127 -2.5943 -2.5943 -1.8111 -1.8111 -1.7483 -1.7483 -1.7321 -1.7321 -1.5828 -1.5828 -1.4753 -1.4753 -1.3748 -1.3748 6.1097 6.1097 6.9099 6.9099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9456 0.9456 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2242-0.3167 ( 10845 PWs) bands (ev): -43.4528 -43.4528 -43.4231 -43.4231 -18.5911 -18.5911 -18.5259 -18.5259 -16.5860 -16.5860 -16.5835 -16.5835 -5.1266 -5.1266 -4.9974 -4.9974 -3.2145 -3.2145 -3.1452 -3.1452 -2.7544 -2.7544 -2.7299 -2.7299 -1.6754 -1.6754 -1.4984 -1.4984 -1.4711 -1.4711 -1.3999 -1.3999 -1.3054 -1.3054 -1.2439 -1.2439 5.1679 5.1679 5.9759 5.9759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9910 0.9910 0.0958 0.0958 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4255-0.1667 ( 10845 PWs) bands (ev): -43.4535 -43.4535 -43.4238 -43.4238 -18.6167 -18.6167 -18.5630 -18.5630 -16.6053 -16.6053 -16.5877 -16.5877 -4.9289 -4.9289 -4.7450 -4.7450 -3.2012 -3.2012 -3.1709 -3.1709 -2.7712 -2.7712 -2.6848 -2.6848 -1.8831 -1.8831 -1.4917 -1.4917 -1.3596 -1.3596 -1.3200 -1.3200 -1.2935 -1.2935 -1.1289 -1.1289 5.1343 5.1343 5.4442 5.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8502 0.8502 0.2370 0.2370 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4255 0.0389 ( 10858 PWs) bands (ev): -43.4528 -43.4528 -43.4231 -43.4231 -18.5901 -18.5901 -18.5343 -18.5343 -16.5871 -16.5871 -16.5691 -16.5691 -5.1247 -5.1247 -4.9783 -4.9783 -3.3456 -3.3456 -3.1919 -3.1919 -2.9735 -2.9735 -2.6910 -2.6910 -1.7082 -1.7082 -1.4672 -1.4672 -1.4236 -1.4236 -1.3048 -1.3048 -1.2235 -1.2235 -1.0377 -1.0377 5.3951 5.3951 5.8658 5.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.0921 0.0921 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4255 0.2444 ( 10848 PWs) bands (ev): -43.4510 -43.4510 -43.4214 -43.4214 -18.5196 -18.5196 -18.4482 -18.4482 -16.5527 -16.5527 -16.5359 -16.5359 -5.6121 -5.6121 -5.5582 -5.5582 -3.3714 -3.3714 -3.2068 -3.2068 -2.9592 -2.9592 -2.7060 -2.7060 -1.7820 -1.7820 -1.7275 -1.7275 -1.4352 -1.4352 -1.2149 -1.2149 -1.1601 -1.1601 -1.0339 -1.0339 6.1190 6.1190 6.8668 6.8668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 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): -43.4489 -43.4489 -43.4195 -43.4195 -18.4292 -18.4292 -18.3488 -18.3488 -16.5178 -16.5178 -16.5037 -16.5037 -6.1599 -6.1599 -6.1279 -6.1279 -3.2818 -3.2818 -3.1874 -3.1874 -2.8133 -2.8133 -2.6896 -2.6896 -2.0624 -2.0624 -1.9946 -1.9946 -1.3408 -1.3408 -1.2879 -1.2879 -1.0984 -1.0984 -1.0832 -1.0832 6.9226 6.9226 7.9334 7.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5888 0.5888 0.0285 0.0285 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): -43.4475 -43.4475 -43.4182 -43.4182 -18.3614 -18.3614 -18.2830 -18.2830 -16.4990 -16.4990 -16.4888 -16.4888 -6.5241 -6.5241 -6.4432 -6.4432 -3.1616 -3.1616 -3.0733 -3.0733 -2.7727 -2.7727 -2.5471 -2.5471 -2.2253 -2.2253 -2.1155 -2.1155 -1.4624 -1.4624 -1.4067 -1.4067 -1.1610 -1.1610 -1.1014 -1.1014 7.4559 7.4560 8.6392 8.6392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9945 0.9945 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): -43.4475 -43.4475 -43.4182 -43.4182 -18.3564 -18.3564 -18.2792 -18.2792 -16.5054 -16.5054 -16.4988 -16.4988 -6.5328 -6.5328 -6.4348 -6.4348 -3.0733 -3.0733 -2.9013 -2.9013 -2.7374 -2.7374 -2.4248 -2.4248 -2.2227 -2.2227 -2.0467 -2.0467 -1.6468 -1.6468 -1.5977 -1.5977 -1.2555 -1.2555 -1.2173 -1.2173 7.5927 7.5927 8.6401 8.6401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4255-0.7834 ( 10839 PWs) bands (ev): -43.4488 -43.4488 -43.4195 -43.4195 -18.4197 -18.4197 -18.3372 -18.3372 -16.5337 -16.5337 -16.5278 -16.5278 -6.1849 -6.1849 -6.1068 -6.1068 -3.0512 -3.0512 -2.7538 -2.7538 -2.6642 -2.6642 -2.4247 -2.4247 -2.0759 -2.0759 -1.9150 -1.9150 -1.7251 -1.7251 -1.6738 -1.6738 -1.4086 -1.4086 -1.3889 -1.3889 7.2789 7.2789 7.8055 7.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.9800 0.9800 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4255-0.5778 ( 10834 PWs) bands (ev): -43.4509 -43.4509 -43.4215 -43.4215 -18.5137 -18.5137 -18.4318 -18.4318 -16.5705 -16.5705 -16.5613 -16.5613 -5.6119 -5.6119 -5.5731 -5.5731 -3.0841 -3.0841 -2.7671 -2.7671 -2.6824 -2.6824 -2.4953 -2.4953 -1.8796 -1.8796 -1.7044 -1.7044 -1.6883 -1.6883 -1.5900 -1.5900 -1.5486 -1.5486 -1.4248 -1.4248 6.4362 6.4362 6.7399 6.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4255-0.3722 ( 10825 PWs) bands (ev): -43.4527 -43.4527 -43.4232 -43.4232 -18.5898 -18.5898 -18.5208 -18.5208 -16.5987 -16.5987 -16.5845 -16.5845 -5.1197 -5.1197 -5.0063 -5.0063 -3.1378 -3.1378 -2.9578 -2.9578 -2.7381 -2.7381 -2.5478 -2.5478 -1.9175 -1.9175 -1.6116 -1.6116 -1.4900 -1.4900 -1.4580 -1.4580 -1.3962 -1.3962 -1.2777 -1.2777 5.5489 5.5489 5.8162 5.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9882 0.9882 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798 0.0556 ( 10869 PWs) bands (ev): -43.4535 -43.4535 -43.4238 -43.4238 -18.6405 -18.6405 -18.5376 -18.5376 -16.6110 -16.6110 -16.5836 -16.5836 -4.9460 -4.9460 -4.7353 -4.7353 -3.3366 -3.3366 -3.0358 -3.0358 -2.9403 -2.9403 -2.4598 -2.4598 -1.7953 -1.7953 -1.5882 -1.5882 -1.3919 -1.3919 -1.2979 -1.2979 -1.2785 -1.2785 -1.1609 -1.1609 4.8859 4.8859 5.7549 5.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0575 0.0575 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798 0.2611 ( 10857 PWs) bands (ev): -43.4528 -43.4528 -43.4232 -43.4232 -18.5981 -18.5981 -18.5206 -18.5206 -16.5977 -16.5977 -16.5691 -16.5691 -5.1446 -5.1446 -4.9716 -4.9716 -3.3578 -3.3578 -3.1119 -3.1119 -2.8116 -2.8116 -2.5313 -2.5313 -1.8535 -1.8535 -1.6063 -1.6063 -1.4773 -1.4773 -1.3943 -1.3943 -1.2245 -1.2245 -1.0494 -1.0494 5.3084 5.3084 6.0478 6.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798 0.4667 ( 10854 PWs) bands (ev): -43.4509 -43.4509 -43.4214 -43.4214 -18.5052 -18.5052 -18.4548 -18.4548 -16.5672 -16.5672 -16.5369 -16.5369 -5.6339 -5.6339 -5.5451 -5.5451 -3.2703 -3.2703 -3.1427 -3.1427 -2.7056 -2.7056 -2.6445 -2.6445 -1.8096 -1.8096 -1.7644 -1.7644 -1.6780 -1.6780 -1.4411 -1.4411 -1.2105 -1.2105 -1.0259 -1.0259 6.2481 6.2481 6.8326 6.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798 0.6722 ( 10845 PWs) bands (ev): -43.4488 -43.4488 -43.4195 -43.4195 -18.4054 -18.4054 -18.3657 -18.3657 -16.5340 -16.5340 -16.5014 -16.5014 -6.1569 -6.1569 -6.1355 -6.1355 -3.1722 -3.1722 -2.9933 -2.9933 -2.8465 -2.8465 -2.6060 -2.6060 -2.0735 -2.0735 -1.9250 -1.9250 -1.6490 -1.6490 -1.2937 -1.2937 -1.2748 -1.2748 -1.0909 -1.0909 7.1551 7.1551 7.6957 7.6957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0430 0.0430 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798 0.8778 ( 10846 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3441 -18.3441 -18.2978 -18.2978 -16.5131 -16.5131 -16.4799 -16.4799 -6.5054 -6.5054 -6.4653 -6.4653 -3.0910 -3.0910 -2.9738 -2.9738 -2.7646 -2.7646 -2.6063 -2.6063 -2.2661 -2.2661 -2.0522 -2.0522 -1.5350 -1.5350 -1.4007 -1.4007 -1.2234 -1.2234 -1.1415 -1.1415 7.5526 7.5526 8.4650 8.4651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798-0.7667 ( 10862 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3506 -18.3506 -18.2889 -18.2889 -16.5140 -16.5140 -16.4833 -16.4833 -6.5195 -6.5195 -6.4509 -6.4509 -3.0986 -3.0986 -2.9879 -2.9879 -2.7032 -2.7032 -2.4738 -2.4738 -2.2852 -2.2852 -2.0414 -2.0414 -1.6650 -1.6650 -1.4813 -1.4813 -1.2548 -1.2548 -1.0862 -1.0862 7.5892 7.5892 8.6482 8.6483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798-0.5611 ( 10853 PWs) bands (ev): -43.4488 -43.4488 -43.4195 -43.4195 -18.4256 -18.4256 -18.3393 -18.3393 -16.5366 -16.5366 -16.5095 -16.5095 -6.1837 -6.1837 -6.1090 -6.1090 -3.2096 -3.2096 -2.8936 -2.8936 -2.7789 -2.7789 -2.3733 -2.3733 -2.1137 -2.1137 -1.9315 -1.9315 -1.7161 -1.7161 -1.5826 -1.5826 -1.2614 -1.2614 -1.1200 -1.1200 7.0899 7.0899 8.1774 8.1774 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 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798-0.3556 ( 10855 PWs) bands (ev): -43.4509 -43.4509 -43.4215 -43.4215 -18.5305 -18.5305 -18.4224 -18.4224 -16.5709 -16.5709 -16.5454 -16.5454 -5.6322 -5.6322 -5.5505 -5.5505 -3.2770 -3.2770 -3.0040 -3.0040 -2.7658 -2.7658 -2.4387 -2.4387 -1.8604 -1.8604 -1.6952 -1.6952 -1.6328 -1.6328 -1.4989 -1.4989 -1.3440 -1.3440 -1.2344 -1.2344 6.1127 6.1127 7.1427 7.1427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6443 0.6443 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3798-0.1500 ( 10854 PWs) bands (ev): -43.4527 -43.4527 -43.4232 -43.4232 -18.6143 -18.6143 -18.4997 -18.4997 -16.6005 -16.6005 -16.5743 -16.5743 -5.1363 -5.1363 -4.9874 -4.9874 -3.2533 -3.2533 -3.1704 -3.1704 -2.7628 -2.7628 -2.5251 -2.5251 -1.6810 -1.6810 -1.5147 -1.5147 -1.4748 -1.4748 -1.4095 -1.4095 -1.3653 -1.3653 -1.2946 -1.2946 5.2249 5.2249 6.1881 6.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.8963 0.8963 0.0456 0.0456 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1785-0.0000 ( 10851 PWs) bands (ev): -43.4536 -43.4536 -43.4238 -43.4238 -18.6644 -18.6644 -18.5212 -18.5212 -16.6029 -16.6029 -16.5738 -16.5738 -4.9600 -4.9600 -4.7304 -4.7304 -3.4916 -3.4916 -3.3608 -3.3608 -2.8605 -2.8605 -2.6063 -2.6063 -1.4094 -1.4094 -1.3947 -1.3947 -1.3389 -1.3389 -1.2840 -1.2840 -1.2208 -1.2208 -1.1332 -1.1332 4.4881 4.4881 5.9422 5.9422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.9869 0.9869 0.5534 0.5534 0.0215 0.0215 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1785 0.2056 ( 10858 PWs) bands (ev): -43.4528 -43.4528 -43.4231 -43.4231 -18.6279 -18.6279 -18.4948 -18.4948 -16.5928 -16.5928 -16.5631 -16.5631 -5.1489 -5.1489 -4.9711 -4.9711 -3.4962 -3.4962 -3.2599 -3.2599 -2.9115 -2.9115 -2.5231 -2.5231 -1.5798 -1.5798 -1.4702 -1.4702 -1.4314 -1.4314 -1.3564 -1.3564 -1.1914 -1.1914 -1.0809 -1.0809 4.8793 4.8793 6.3360 6.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9991 0.9991 0.8180 0.8180 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): -43.4510 -43.4510 -43.4214 -43.4214 -18.5327 -18.5327 -18.4265 -18.4265 -16.5680 -16.5680 -16.5355 -16.5355 -5.6311 -5.6311 -5.5351 -5.5351 -3.4103 -3.4103 -3.0553 -3.0553 -2.9164 -2.9164 -2.4159 -2.4159 -1.8460 -1.8460 -1.7270 -1.7270 -1.6080 -1.6080 -1.4868 -1.4868 -1.1827 -1.1827 -1.0492 -1.0492 5.8248 5.8248 7.2922 7.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -43.4489 -43.4489 -43.4194 -43.4194 -18.4189 -18.4189 -18.3465 -18.3465 -16.5413 -16.5413 -16.5034 -16.5034 -6.1565 -6.1565 -6.1122 -6.1122 -3.2187 -3.2187 -2.9666 -2.9666 -2.7115 -2.7115 -2.4467 -2.4467 -2.1041 -2.1041 -1.9907 -1.9907 -1.7187 -1.7187 -1.5185 -1.5185 -1.2597 -1.2597 -1.0980 -1.0980 6.8766 6.8766 8.2270 8.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1785 0.8222 ( 10842 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3408 -18.3408 -18.2933 -18.2933 -16.5250 -16.5250 -16.4820 -16.4820 -6.4779 -6.4779 -6.4646 -6.4646 -3.0654 -3.0654 -2.8464 -2.8464 -2.6264 -2.6264 -2.5366 -2.5366 -2.2998 -2.2998 -2.0992 -2.0992 -1.7074 -1.7074 -1.4235 -1.4235 -1.3975 -1.3975 -1.2070 -1.2070 7.5529 7.5529 8.6123 8.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9893 0.9893 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1785-0.8222 ( 10842 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3408 -18.3408 -18.2933 -18.2933 -16.5250 -16.5250 -16.4820 -16.4820 -6.4779 -6.4779 -6.4646 -6.4646 -3.0654 -3.0654 -2.8464 -2.8464 -2.6264 -2.6264 -2.5366 -2.5366 -2.2998 -2.2998 -2.0992 -2.0992 -1.7074 -1.7074 -1.4235 -1.4235 -1.3975 -1.3975 -1.2070 -1.2070 7.5529 7.5529 8.6123 8.6124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9893 0.9893 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1785-0.6167 ( 10837 PWs) bands (ev): -43.4489 -43.4489 -43.4194 -43.4194 -18.4189 -18.4189 -18.3465 -18.3465 -16.5413 -16.5413 -16.5034 -16.5034 -6.1565 -6.1565 -6.1122 -6.1122 -3.2187 -3.2187 -2.9666 -2.9666 -2.7115 -2.7115 -2.4467 -2.4467 -2.1041 -2.1041 -1.9907 -1.9907 -1.7187 -1.7187 -1.5185 -1.5185 -1.2597 -1.2597 -1.0980 -1.0980 6.8766 6.8766 8.2270 8.2271 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1785-0.4111 ( 10834 PWs) bands (ev): -43.4510 -43.4510 -43.4214 -43.4214 -18.5327 -18.5327 -18.4265 -18.4265 -16.5680 -16.5680 -16.5355 -16.5355 -5.6311 -5.6311 -5.5351 -5.5351 -3.4103 -3.4103 -3.0553 -3.0553 -2.9164 -2.9164 -2.4159 -2.4159 -1.8460 -1.8460 -1.7270 -1.7270 -1.6080 -1.6080 -1.4868 -1.4868 -1.1827 -1.1827 -1.0492 -1.0492 5.8248 5.8248 7.2922 7.2922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -43.4528 -43.4528 -43.4231 -43.4231 -18.6279 -18.6279 -18.4948 -18.4948 -16.5928 -16.5928 -16.5631 -16.5631 -5.1489 -5.1489 -4.9711 -4.9711 -3.4962 -3.4962 -3.2599 -3.2599 -2.9115 -2.9115 -2.5231 -2.5231 -1.5798 -1.5798 -1.4702 -1.4702 -1.4314 -1.4314 -1.3564 -1.3564 -1.1914 -1.1914 -1.0809 -1.0809 4.8793 4.8793 6.3360 6.3360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9991 0.9991 0.8180 0.8180 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): -43.4535 -43.4535 -43.4238 -43.4238 -18.6288 -18.6288 -18.5562 -18.5562 -16.5939 -16.5939 -16.5873 -16.5873 -4.9314 -4.9314 -4.7453 -4.7453 -3.4128 -3.4128 -3.1791 -3.1791 -2.9403 -2.9403 -2.5567 -2.5567 -1.8131 -1.8131 -1.5095 -1.5095 -1.3377 -1.3377 -1.3121 -1.3121 -1.1353 -1.1353 -1.0047 -1.0047 4.8956 4.8956 5.5200 5.5200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5332 0.5332 0.1479 0.1479 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): -43.4528 -43.4528 -43.4231 -43.4231 -18.6096 -18.6096 -18.5143 -18.5143 -16.5808 -16.5808 -16.5747 -16.5747 -5.1169 -5.1169 -4.9914 -4.9914 -3.4365 -3.4365 -3.1679 -3.1679 -3.0226 -3.0226 -2.5804 -2.5804 -1.6589 -1.6589 -1.4515 -1.4515 -1.4320 -1.4320 -1.3660 -1.3660 -1.1687 -1.1687 -1.0572 -1.0572 5.1687 5.1687 5.9881 5.9881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9991 0.9991 0.9009 0.9009 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): -43.4510 -43.4510 -43.4214 -43.4214 -18.5344 -18.5344 -18.4276 -18.4276 -16.5528 -16.5528 -16.5457 -16.5457 -5.5969 -5.5969 -5.5664 -5.5664 -3.3615 -3.3615 -3.2273 -3.2273 -2.8048 -2.8048 -2.6473 -2.6473 -1.7981 -1.7981 -1.7149 -1.7149 -1.3954 -1.3954 -1.3473 -1.3473 -1.2092 -1.2092 -1.1646 -1.1646 5.9850 5.9850 6.9895 6.9895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9875 0.9875 0.6980 0.6980 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0457 0.5055 ( 10842 PWs) bands (ev): -43.4489 -43.4489 -43.4195 -43.4195 -18.4353 -18.4353 -18.3340 -18.3340 -16.5235 -16.5235 -16.5135 -16.5135 -6.1645 -6.1645 -6.1071 -6.1071 -3.2686 -3.2686 -3.0796 -3.0796 -2.7502 -2.7502 -2.5221 -2.5221 -2.0700 -2.0700 -1.9965 -1.9965 -1.4931 -1.4931 -1.4496 -1.4496 -1.1961 -1.1961 -1.1445 -1.1445 6.9364 6.9364 8.0272 8.0272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0457 0.7111 ( 10844 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3615 -18.3615 -18.2758 -18.2758 -16.5075 -16.5075 -16.4931 -16.4931 -6.5177 -6.5177 -6.4302 -6.4302 -3.1561 -3.1561 -2.8954 -2.8954 -2.8143 -2.8143 -2.3395 -2.3395 -2.2135 -2.2135 -2.1387 -2.1387 -1.6427 -1.6427 -1.6133 -1.6133 -1.1972 -1.1972 -1.1408 -1.1408 7.5563 7.5563 8.6928 8.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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): -43.4475 -43.4475 -43.4182 -43.4182 -18.3543 -18.3543 -18.2799 -18.2799 -16.5122 -16.5122 -16.4943 -16.4943 -6.5147 -6.5147 -6.4337 -6.4337 -3.0658 -3.0658 -2.8893 -2.8893 -2.7349 -2.7349 -2.4249 -2.4249 -2.1798 -2.1798 -2.1249 -2.1249 -1.6625 -1.6625 -1.6013 -1.6013 -1.3039 -1.3039 -1.2005 -1.2005 7.6026 7.6026 8.5416 8.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0865 0.0865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0457-0.7278 ( 10835 PWs) bands (ev): -43.4489 -43.4489 -43.4195 -43.4195 -18.4150 -18.4150 -18.3474 -18.3474 -16.5340 -16.5340 -16.5170 -16.5170 -6.1570 -6.1570 -6.1170 -6.1170 -3.1065 -3.1065 -2.8768 -2.8768 -2.7060 -2.7060 -2.6075 -2.6075 -2.0105 -2.0105 -1.9897 -1.9897 -1.6432 -1.6432 -1.4755 -1.4755 -1.3334 -1.3334 -1.3143 -1.3143 7.1704 7.1704 7.6774 7.6774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4543 0.4543 0.1692 0.1692 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0457-0.5222 ( 10838 PWs) bands (ev): -43.4509 -43.4509 -43.4214 -43.4214 -18.5063 -18.5063 -18.4489 -18.4489 -16.5628 -16.5628 -16.5502 -16.5502 -5.6049 -5.6049 -5.5640 -5.5640 -3.2210 -3.2210 -3.0181 -3.0181 -2.7901 -2.7901 -2.5575 -2.5575 -1.8191 -1.8191 -1.7252 -1.7252 -1.6994 -1.6994 -1.4802 -1.4802 -1.2926 -1.2926 -1.1746 -1.1746 6.2845 6.2845 6.6695 6.6695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0396 0.0396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0457-0.3167 ( 10856 PWs) bands (ev): -43.4528 -43.4528 -43.4231 -43.4231 -18.5875 -18.5875 -18.5325 -18.5325 -16.5864 -16.5864 -16.5778 -16.5778 -5.1258 -5.1258 -4.9895 -4.9895 -3.2957 -3.2957 -3.2267 -3.2267 -2.7107 -2.7107 -2.6425 -2.6425 -1.8594 -1.8594 -1.5770 -1.5770 -1.4527 -1.4527 -1.4183 -1.4183 -1.1800 -1.1800 -1.0494 -1.0494 5.3549 5.3549 5.8160 5.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9977 0.9977 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): -43.4535 -43.4535 -43.4238 -43.4238 -18.6167 -18.6167 -18.5630 -18.5630 -16.6053 -16.6053 -16.5877 -16.5877 -4.9289 -4.9289 -4.7450 -4.7450 -3.2012 -3.2012 -3.1709 -3.1709 -2.7712 -2.7712 -2.6848 -2.6848 -1.8831 -1.8831 -1.4917 -1.4917 -1.3596 -1.3596 -1.3200 -1.3200 -1.2935 -1.2935 -1.1289 -1.1289 5.1343 5.1343 5.4442 5.4442 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8502 0.8502 0.2370 0.2370 0.0423 0.0423 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2470 0.0389 ( 10858 PWs) bands (ev): -43.4528 -43.4528 -43.4231 -43.4231 -18.5901 -18.5901 -18.5343 -18.5343 -16.5871 -16.5871 -16.5691 -16.5691 -5.1247 -5.1247 -4.9783 -4.9783 -3.3456 -3.3456 -3.1919 -3.1919 -2.9735 -2.9735 -2.6910 -2.6910 -1.7082 -1.7082 -1.4672 -1.4672 -1.4236 -1.4236 -1.3048 -1.3048 -1.2235 -1.2235 -1.0377 -1.0377 5.3951 5.3951 5.8658 5.8658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9984 0.9984 0.0921 0.0921 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2470 0.2444 ( 10848 PWs) bands (ev): -43.4510 -43.4510 -43.4214 -43.4214 -18.5196 -18.5196 -18.4482 -18.4482 -16.5527 -16.5527 -16.5359 -16.5359 -5.6121 -5.6121 -5.5582 -5.5582 -3.3714 -3.3714 -3.2068 -3.2068 -2.9592 -2.9592 -2.7060 -2.7060 -1.7820 -1.7820 -1.7275 -1.7275 -1.4352 -1.4352 -1.2149 -1.2149 -1.1601 -1.1601 -1.0339 -1.0339 6.1190 6.1190 6.8668 6.8668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.0001 0.0001 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): -43.4489 -43.4489 -43.4195 -43.4195 -18.4292 -18.4292 -18.3488 -18.3488 -16.5178 -16.5178 -16.5037 -16.5037 -6.1599 -6.1599 -6.1279 -6.1279 -3.2818 -3.2818 -3.1874 -3.1874 -2.8133 -2.8133 -2.6896 -2.6896 -2.0624 -2.0624 -1.9946 -1.9946 -1.3408 -1.3408 -1.2879 -1.2879 -1.0984 -1.0984 -1.0832 -1.0832 6.9226 6.9226 7.9334 7.9334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5889 0.5889 0.0285 0.0285 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): -43.4475 -43.4475 -43.4182 -43.4182 -18.3614 -18.3614 -18.2830 -18.2830 -16.4990 -16.4990 -16.4888 -16.4888 -6.5241 -6.5241 -6.4432 -6.4432 -3.1616 -3.1616 -3.0733 -3.0733 -2.7727 -2.7727 -2.5471 -2.5471 -2.2253 -2.2253 -2.1155 -2.1155 -1.4624 -1.4624 -1.4067 -1.4067 -1.1610 -1.1610 -1.1014 -1.1014 7.4560 7.4560 8.6392 8.6393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9945 0.9945 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): -43.4475 -43.4475 -43.4182 -43.4182 -18.3564 -18.3564 -18.2792 -18.2792 -16.5054 -16.5054 -16.4988 -16.4988 -6.5328 -6.5328 -6.4348 -6.4348 -3.0733 -3.0733 -2.9013 -2.9013 -2.7374 -2.7374 -2.4248 -2.4248 -2.2227 -2.2227 -2.0467 -2.0467 -1.6468 -1.6468 -1.5977 -1.5977 -1.2555 -1.2555 -1.2173 -1.2173 7.5927 7.5927 8.6403 8.6406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0027 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2470-0.7834 ( 10839 PWs) bands (ev): -43.4488 -43.4488 -43.4195 -43.4195 -18.4197 -18.4197 -18.3372 -18.3372 -16.5337 -16.5337 -16.5278 -16.5278 -6.1849 -6.1849 -6.1068 -6.1068 -3.0512 -3.0512 -2.7538 -2.7538 -2.6642 -2.6642 -2.4247 -2.4247 -2.0759 -2.0759 -1.9150 -1.9150 -1.7251 -1.7251 -1.6738 -1.6738 -1.4086 -1.4086 -1.3889 -1.3889 7.2789 7.2789 7.8055 7.8055 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.9800 0.9800 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2470-0.5778 ( 10834 PWs) bands (ev): -43.4509 -43.4509 -43.4215 -43.4215 -18.5137 -18.5137 -18.4318 -18.4318 -16.5705 -16.5705 -16.5613 -16.5613 -5.6119 -5.6119 -5.5731 -5.5731 -3.0841 -3.0841 -2.7671 -2.7671 -2.6824 -2.6824 -2.4953 -2.4953 -1.8796 -1.8796 -1.7044 -1.7044 -1.6883 -1.6883 -1.5900 -1.5900 -1.5486 -1.5486 -1.4248 -1.4248 6.4362 6.4362 6.7399 6.7399 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2470-0.3722 ( 10825 PWs) bands (ev): -43.4527 -43.4527 -43.4232 -43.4232 -18.5898 -18.5898 -18.5208 -18.5208 -16.5987 -16.5987 -16.5845 -16.5845 -5.1197 -5.1197 -5.0063 -5.0063 -3.1378 -3.1378 -2.9578 -2.9578 -2.7381 -2.7381 -2.5478 -2.5478 -1.9175 -1.9175 -1.6116 -1.6116 -1.4900 -1.4900 -1.4580 -1.4580 -1.3962 -1.3962 -1.2777 -1.2777 5.5489 5.5489 5.8162 5.8162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9882 0.9882 0.0137 0.0137 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4483-0.2222 ( 10826 PWs) bands (ev): -43.4534 -43.4534 -43.4239 -43.4239 -18.6255 -18.6255 -18.5438 -18.5438 -16.6235 -16.6235 -16.5904 -16.5904 -4.9421 -4.9421 -4.7350 -4.7350 -3.0632 -3.0632 -2.8394 -2.8394 -2.6900 -2.6900 -2.6244 -2.6244 -2.0060 -2.0060 -1.6141 -1.6141 -1.5266 -1.5266 -1.4625 -1.4625 -1.3515 -1.3515 -1.2697 -1.2697 5.2136 5.2136 5.7007 5.7007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.7583 0.7583 0.0076 0.0076 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4483-0.0167 ( 10848 PWs) bands (ev): -43.4527 -43.4527 -43.4232 -43.4232 -18.5865 -18.5865 -18.5283 -18.5283 -16.6050 -16.6050 -16.5710 -16.5710 -5.1453 -5.1453 -4.9700 -4.9700 -3.1661 -3.1661 -2.9972 -2.9972 -2.8384 -2.8384 -2.6689 -2.6689 -1.8444 -1.8444 -1.5514 -1.5514 -1.4717 -1.4717 -1.3717 -1.3717 -1.2942 -1.2942 -1.2865 -1.2865 5.6055 5.6055 5.9879 5.9879 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9327 0.9327 0.0446 0.0446 0.0257 0.0257 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4483 0.1889 ( 10854 PWs) bands (ev): -43.4509 -43.4509 -43.4215 -43.4215 -18.5002 -18.5002 -18.4624 -18.4624 -16.5667 -16.5667 -16.5336 -16.5336 -5.6440 -5.6440 -5.5500 -5.5500 -3.1995 -3.1995 -3.1003 -3.1003 -2.9329 -2.9329 -2.6940 -2.6940 -1.7949 -1.7949 -1.6814 -1.6814 -1.5528 -1.5528 -1.3888 -1.3888 -1.1613 -1.1613 -1.1291 -1.1291 6.4432 6.4432 6.8156 6.8156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9799 0.9799 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): -43.4488 -43.4488 -43.4195 -43.4195 -18.4081 -18.4081 -18.3709 -18.3709 -16.5261 -16.5261 -16.4949 -16.4949 -6.1704 -6.1704 -6.1487 -6.1487 -3.1639 -3.1639 -3.1518 -3.1518 -2.9273 -2.9273 -2.6727 -2.6727 -2.0964 -2.0964 -1.9090 -1.9090 -1.3708 -1.3708 -1.3456 -1.3456 -1.0729 -1.0729 -1.0597 -1.0597 7.1058 7.1058 7.8476 7.8476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9284 0.9284 0.6703 0.6703 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): -43.4475 -43.4475 -43.4183 -43.4183 -18.3476 -18.3476 -18.3034 -18.3034 -16.5025 -16.5025 -16.4740 -16.4740 -6.5213 -6.5213 -6.4808 -6.4808 -3.1452 -3.1452 -3.1028 -3.1028 -2.8697 -2.8697 -2.6155 -2.6155 -2.2881 -2.2881 -2.0186 -2.0186 -1.3871 -1.3871 -1.3234 -1.3234 -1.0654 -1.0654 -1.0590 -1.0590 7.4045 7.4045 8.5951 8.5951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9772 0.9772 0.2844 0.2844 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): -43.4474 -43.4474 -43.4183 -43.4183 -18.3487 -18.3487 -18.2955 -18.2955 -16.5075 -16.5075 -16.4817 -16.4817 -6.5398 -6.5398 -6.4619 -6.4619 -3.0636 -3.0636 -3.0464 -3.0464 -2.7781 -2.7781 -2.5546 -2.5546 -2.2957 -2.2957 -1.9743 -1.9743 -1.4973 -1.4973 -1.4560 -1.4560 -1.1495 -1.1495 -1.1345 -1.1345 7.5293 7.5293 8.7196 8.7198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4483-0.8389 ( 10862 PWs) bands (ev): -43.4488 -43.4488 -43.4196 -43.4196 -18.4169 -18.4169 -18.3452 -18.3452 -16.5385 -16.5385 -16.5138 -16.5138 -6.2059 -6.2059 -6.1146 -6.1146 -3.0663 -3.0663 -2.8689 -2.8689 -2.6641 -2.6641 -2.5047 -2.5047 -2.1186 -2.1186 -1.8301 -1.8301 -1.6723 -1.6723 -1.6261 -1.6261 -1.3083 -1.3083 -1.2965 -1.2965 7.3720 7.3720 7.9993 7.9994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1160 0.1160 0.0522 0.0522 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4483-0.6334 ( 10876 PWs) bands (ev): -43.4508 -43.4508 -43.4215 -43.4215 -18.5170 -18.5170 -18.4273 -18.4273 -16.5806 -16.5806 -16.5540 -16.5540 -5.6494 -5.6494 -5.5546 -5.5546 -3.0728 -3.0728 -2.7000 -2.7000 -2.5932 -2.5932 -2.5124 -2.5124 -1.9199 -1.9199 -1.7499 -1.7499 -1.7229 -1.7229 -1.5729 -1.5729 -1.5229 -1.5229 -1.4682 -1.4682 6.5031 6.5031 7.0014 7.0014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4483-0.4278 ( 10819 PWs) bands (ev): -43.4526 -43.4526 -43.4232 -43.4232 -18.5987 -18.5987 -18.5046 -18.5046 -16.6139 -16.6139 -16.5837 -16.5837 -5.1401 -5.1401 -4.9930 -4.9930 -3.0406 -3.0406 -2.6596 -2.6596 -2.6183 -2.6183 -2.6087 -2.6087 -1.9230 -1.9230 -1.7031 -1.7031 -1.6652 -1.6652 -1.5732 -1.5732 -1.4606 -1.4606 -1.3581 -1.3581 5.5859 5.5859 6.1050 6.1050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8365 0.8365 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3569 0.0000 ( 10848 PWs) bands (ev): -43.4534 -43.4534 -43.4239 -43.4239 -18.6377 -18.6377 -18.5306 -18.5306 -16.6256 -16.6256 -16.5892 -16.5892 -4.9517 -4.9517 -4.7299 -4.7299 -3.0951 -3.0951 -2.9396 -2.9396 -2.6798 -2.6798 -2.4898 -2.4898 -1.8544 -1.8544 -1.6852 -1.6852 -1.5896 -1.5896 -1.4824 -1.4824 -1.3575 -1.3575 -1.2628 -1.2628 5.0728 5.0728 5.8878 5.8878 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8295 0.8295 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3569 0.2056 ( 10857 PWs) bands (ev): -43.4527 -43.4527 -43.4232 -43.4232 -18.6032 -18.6032 -18.5052 -18.5052 -16.6118 -16.6118 -16.5757 -16.5757 -5.1526 -5.1526 -4.9748 -4.9748 -3.1809 -3.1809 -2.8317 -2.8317 -2.7840 -2.7840 -2.4706 -2.4706 -1.8917 -1.8917 -1.6791 -1.6791 -1.5340 -1.5340 -1.4597 -1.4597 -1.3681 -1.3681 -1.3415 -1.3415 5.4573 5.4573 6.2405 6.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9142 0.9142 0.6014 0.6014 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3569 0.4111 ( 10856 PWs) bands (ev): -43.4509 -43.4509 -43.4215 -43.4215 -18.5136 -18.5136 -18.4398 -18.4398 -16.5765 -16.5765 -16.5410 -16.5410 -5.6553 -5.6553 -5.5455 -5.5455 -3.2009 -3.2009 -2.9303 -2.9303 -2.7275 -2.7275 -2.5420 -2.5420 -1.8325 -1.8325 -1.7832 -1.7832 -1.6707 -1.6707 -1.5003 -1.5003 -1.3665 -1.3665 -1.1758 -1.1758 6.3819 6.3819 7.0719 7.0719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9045 0.9045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3569 0.6167 ( 10874 PWs) bands (ev): -43.4488 -43.4488 -43.4195 -43.4195 -18.4074 -18.4074 -18.3635 -18.3635 -16.5361 -16.5361 -16.5002 -16.5002 -6.1919 -6.1919 -6.1297 -6.1297 -3.1263 -3.1263 -3.0302 -3.0302 -2.7844 -2.7844 -2.5811 -2.5811 -2.1065 -2.1065 -1.8555 -1.8555 -1.6575 -1.6575 -1.4003 -1.4003 -1.2464 -1.2464 -1.0704 -1.0704 7.2676 7.2676 7.8912 7.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3569 0.8222 ( 10867 PWs) bands (ev): -43.4475 -43.4475 -43.4183 -43.4183 -18.3353 -18.3353 -18.3127 -18.3127 -16.5095 -16.5095 -16.4728 -16.4728 -6.5125 -6.5125 -6.4914 -6.4914 -3.1152 -3.1152 -3.0228 -3.0228 -2.8565 -2.8565 -2.5975 -2.5975 -2.3086 -2.3086 -1.9774 -1.9774 -1.4895 -1.4895 -1.3502 -1.3502 -1.1314 -1.1314 -1.0578 -1.0578 7.4965 7.4965 8.5207 8.5209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7408 0.7408 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): -43.4475 -43.4475 -43.4183 -43.4183 -18.3353 -18.3353 -18.3127 -18.3127 -16.5095 -16.5095 -16.4728 -16.4728 -6.5125 -6.5125 -6.4914 -6.4914 -3.1152 -3.1152 -3.0228 -3.0228 -2.8565 -2.8565 -2.5975 -2.5975 -2.3086 -2.3086 -1.9774 -1.9774 -1.4895 -1.4895 -1.3502 -1.3502 -1.1314 -1.1314 -1.0578 -1.0578 7.4965 7.4965 8.5207 8.5208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7407 0.7407 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): -43.4488 -43.4488 -43.4195 -43.4195 -18.4074 -18.4074 -18.3635 -18.3635 -16.5361 -16.5361 -16.5002 -16.5002 -6.1919 -6.1919 -6.1297 -6.1297 -3.1263 -3.1263 -3.0302 -3.0302 -2.7844 -2.7844 -2.5811 -2.5811 -2.1065 -2.1065 -1.8555 -1.8555 -1.6575 -1.6575 -1.4003 -1.4003 -1.2464 -1.2464 -1.0704 -1.0704 7.2676 7.2676 7.8912 7.8912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3569-0.4111 ( 10856 PWs) bands (ev): -43.4509 -43.4509 -43.4215 -43.4215 -18.5136 -18.5136 -18.4398 -18.4398 -16.5765 -16.5765 -16.5410 -16.5410 -5.6553 -5.6553 -5.5455 -5.5455 -3.2009 -3.2009 -2.9303 -2.9303 -2.7275 -2.7275 -2.5420 -2.5420 -1.8325 -1.8325 -1.7832 -1.7832 -1.6707 -1.6707 -1.5003 -1.5003 -1.3665 -1.3665 -1.1758 -1.1758 6.3819 6.3819 7.0719 7.0719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9045 0.9045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3569-0.2056 ( 10857 PWs) bands (ev): -43.4527 -43.4527 -43.4232 -43.4232 -18.6032 -18.6032 -18.5052 -18.5052 -16.6118 -16.6118 -16.5757 -16.5757 -5.1526 -5.1526 -4.9748 -4.9748 -3.1809 -3.1809 -2.8317 -2.8317 -2.7840 -2.7840 -2.4706 -2.4706 -1.8917 -1.8917 -1.6791 -1.6791 -1.5340 -1.5340 -1.4597 -1.4597 -1.3681 -1.3681 -1.3415 -1.3415 5.4573 5.4573 6.2405 6.2405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9142 0.9142 0.6014 0.6014 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556-0.0556 ( 10869 PWs) bands (ev): -43.4535 -43.4535 -43.4238 -43.4238 -18.6405 -18.6405 -18.5376 -18.5376 -16.6110 -16.6110 -16.5836 -16.5836 -4.9460 -4.9460 -4.7353 -4.7353 -3.3366 -3.3366 -3.0358 -3.0358 -2.9403 -2.9403 -2.4598 -2.4598 -1.7953 -1.7953 -1.5882 -1.5882 -1.3919 -1.3919 -1.2979 -1.2979 -1.2785 -1.2785 -1.1609 -1.1609 4.8859 4.8859 5.7549 5.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9839 0.9839 0.0575 0.0575 0.0144 0.0144 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556 0.1500 ( 10854 PWs) bands (ev): -43.4527 -43.4527 -43.4232 -43.4232 -18.6143 -18.6143 -18.4997 -18.4997 -16.6005 -16.6005 -16.5743 -16.5743 -5.1363 -5.1363 -4.9874 -4.9874 -3.2533 -3.2533 -3.1704 -3.1704 -2.7628 -2.7628 -2.5251 -2.5251 -1.6810 -1.6810 -1.5147 -1.5147 -1.4748 -1.4748 -1.4095 -1.4095 -1.3653 -1.3653 -1.2946 -1.2946 5.2249 5.2249 6.1881 6.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9955 0.8963 0.8963 0.0456 0.0456 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556 0.3556 ( 10855 PWs) bands (ev): -43.4509 -43.4509 -43.4215 -43.4215 -18.5305 -18.5305 -18.4224 -18.4224 -16.5709 -16.5709 -16.5454 -16.5454 -5.6322 -5.6322 -5.5505 -5.5505 -3.2770 -3.2770 -3.0040 -3.0040 -2.7658 -2.7658 -2.4387 -2.4387 -1.8604 -1.8604 -1.6952 -1.6952 -1.6328 -1.6328 -1.4989 -1.4989 -1.3440 -1.3440 -1.2344 -1.2344 6.1127 6.1127 7.1427 7.1427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6443 0.6443 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556 0.5611 ( 10853 PWs) bands (ev): -43.4488 -43.4488 -43.4195 -43.4195 -18.4256 -18.4256 -18.3393 -18.3393 -16.5366 -16.5366 -16.5095 -16.5095 -6.1837 -6.1837 -6.1090 -6.1090 -3.2096 -3.2096 -2.8936 -2.8936 -2.7789 -2.7789 -2.3733 -2.3733 -2.1137 -2.1137 -1.9315 -1.9315 -1.7161 -1.7161 -1.5826 -1.5826 -1.2614 -1.2614 -1.1200 -1.1200 7.0899 7.0899 8.1775 8.1775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0042 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556 0.7667 ( 10862 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3506 -18.3506 -18.2889 -18.2889 -16.5140 -16.5140 -16.4833 -16.4833 -6.5195 -6.5195 -6.4509 -6.4509 -3.0986 -3.0986 -2.9879 -2.9879 -2.7032 -2.7032 -2.4738 -2.4738 -2.2852 -2.2852 -2.0414 -2.0414 -1.6650 -1.6650 -1.4813 -1.4813 -1.2548 -1.2548 -1.0862 -1.0862 7.5892 7.5892 8.6480 8.6481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556-0.8778 ( 10846 PWs) bands (ev): -43.4475 -43.4475 -43.4182 -43.4182 -18.3441 -18.3441 -18.2978 -18.2978 -16.5131 -16.5131 -16.4799 -16.4799 -6.5054 -6.5054 -6.4653 -6.4653 -3.0910 -3.0910 -2.9738 -2.9738 -2.7646 -2.7646 -2.6063 -2.6063 -2.2661 -2.2661 -2.0522 -2.0522 -1.5350 -1.5350 -1.4007 -1.4007 -1.2234 -1.2234 -1.1415 -1.1415 7.5526 7.5526 8.4650 8.4652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9915 0.9915 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556-0.6722 ( 10845 PWs) bands (ev): -43.4488 -43.4488 -43.4195 -43.4195 -18.4054 -18.4054 -18.3657 -18.3657 -16.5340 -16.5340 -16.5014 -16.5014 -6.1569 -6.1569 -6.1355 -6.1355 -3.1722 -3.1722 -2.9933 -2.9933 -2.8465 -2.8465 -2.6060 -2.6060 -2.0735 -2.0735 -1.9250 -1.9250 -1.6490 -1.6490 -1.2937 -1.2937 -1.2748 -1.2748 -1.0909 -1.0909 7.1551 7.1551 7.6957 7.6957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0430 0.0430 0.0111 0.0111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556-0.4667 ( 10854 PWs) bands (ev): -43.4509 -43.4509 -43.4214 -43.4214 -18.5052 -18.5052 -18.4548 -18.4548 -16.5672 -16.5672 -16.5369 -16.5369 -5.6339 -5.6339 -5.5451 -5.5451 -3.2703 -3.2703 -3.1427 -3.1427 -2.7056 -2.7056 -2.6445 -2.6445 -1.8096 -1.8096 -1.7644 -1.7644 -1.6780 -1.6780 -1.4411 -1.4411 -1.2105 -1.2105 -1.0259 -1.0259 6.2481 6.2481 6.8326 6.8326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1556-0.2611 ( 10857 PWs) bands (ev): -43.4528 -43.4528 -43.4232 -43.4232 -18.5981 -18.5981 -18.5206 -18.5206 -16.5977 -16.5977 -16.5691 -16.5691 -5.1446 -5.1446 -4.9716 -4.9716 -3.3578 -3.3578 -3.1119 -3.1119 -2.8116 -2.8116 -2.5313 -2.5313 -1.8535 -1.8535 -1.6063 -1.6063 -1.4773 -1.4773 -1.3943 -1.3943 -1.2245 -1.2245 -1.0494 -1.0494 5.3084 5.3084 6.0478 6.0478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.3359 ev ! total energy = -161.25157984 Ry Harris-Foulkes estimate = -161.25157984 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.83784670 Ry hartree contribution = 50.63533949 Ry xc contribution = -37.58011146 Ry ewald contribution = -92.46824614 Ry smearing contrib. (-TS) = -0.00071504 Ry convergence has been achieved in 13 iterations Writing output data file LiHO2.save init_run : 7.44s CPU 7.63s WALL ( 1 calls) electrons : 224.95s CPU 227.44s WALL ( 1 calls) Called by init_run: wfcinit : 7.26s CPU 7.41s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 191.46s CPU 193.58s WALL ( 13 calls) sum_band : 33.14s CPU 33.48s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.08s WALL ( 14 calls) newd : 0.17s CPU 0.18s WALL ( 14 calls) mix_rho : 0.05s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.67s WALL ( 3051 calls) cegterg : 186.33s CPU 187.79s WALL ( 1469 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.69s WALL ( 1469 calls) addusdens : 0.16s CPU 0.16s WALL ( 13 calls) Called by *egterg: h_psi : 151.05s CPU 152.21s WALL ( 6008 calls) s_psi : 2.78s CPU 2.71s WALL ( 6008 calls) g_psi : 0.38s CPU 0.33s WALL ( 4426 calls) cdiaghg : 21.18s CPU 21.59s WALL ( 5895 calls) cegterg:over : 4.53s CPU 4.50s WALL ( 4426 calls) cegterg:upda : 5.05s CPU 5.18s WALL ( 4426 calls) cegterg:last : 1.51s CPU 1.50s WALL ( 1469 calls) cdiaghg:chol : 1.21s CPU 1.34s WALL ( 5895 calls) cdiaghg:inve : 0.57s CPU 0.53s WALL ( 5895 calls) cdiaghg:para : 1.24s CPU 1.34s WALL ( 11790 calls) Called by h_psi: h_psi:vloc : 143.08s CPU 144.06s WALL ( 6008 calls) h_psi:vnl : 7.40s CPU 7.56s WALL ( 6008 calls) add_vuspsi : 3.10s CPU 3.12s WALL ( 6008 calls) General routines calbec : 5.76s CPU 5.83s WALL ( 7477 calls) fft : 0.08s CPU 0.10s WALL ( 262 calls) fftw : 161.90s CPU 163.51s WALL ( 711544 calls) Parallel routines fft_scatter : 49.98s CPU 50.60s WALL ( 711806 calls) PWSCF : 4m 0.46s CPU 4m 6.55s WALL This run was terminated on: 19:56:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=