Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:45:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 33 9 1457 1457 232 Max 34 34 10 1464 1464 242 Sum 1189 1189 347 52583 52583 8559 bravais-lattice index = 14 lattice parameter (alat) = 7.5544 a.u. unit-cell volume = 543.2985 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.554426 celldm(2)= 1.000000 celldm(3)= 1.555171 celldm(4)= 0.060209 celldm(5)= 0.060209 celldm(6)= 0.583407 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.583407 0.812180 0.000000 ) a(3) = ( 0.093635 0.048028 1.551607 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.718321 -0.038112 ) b(2) = ( 0.000000 1.231254 -0.038112 ) b(3) = ( 0.000000 0.000000 0.644493 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 Cr 14.00 51.99610 Cr( 1.00) Br 7.00 79.90400 Br( 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= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1611233), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3222466), wk = 0.0039062 k( 4) = ( 0.0000000 0.1539067 -0.0047640), wk = 0.0078125 k( 5) = ( 0.0000000 0.1539067 0.1563593), wk = 0.0078125 k( 6) = ( 0.0000000 0.1539067 -0.3270106), wk = 0.0078125 k( 7) = ( 0.0000000 0.1539067 -0.1658873), wk = 0.0078125 k( 8) = ( 0.0000000 0.3078134 -0.0095280), wk = 0.0078125 k( 9) = ( 0.0000000 0.3078134 0.1515953), wk = 0.0078125 k( 10) = ( 0.0000000 0.3078134 -0.3317746), wk = 0.0078125 k( 11) = ( 0.0000000 0.3078134 -0.1706513), wk = 0.0078125 k( 12) = ( 0.0000000 0.4617202 -0.0142920), wk = 0.0078125 k( 13) = ( 0.0000000 0.4617202 0.1468313), wk = 0.0078125 k( 14) = ( 0.0000000 0.4617202 -0.3365386), wk = 0.0078125 k( 15) = ( 0.0000000 0.4617202 -0.1754153), wk = 0.0078125 k( 16) = ( 0.0000000 -0.6156269 0.0190560), wk = 0.0039062 k( 17) = ( 0.0000000 -0.6156269 0.1801793), wk = 0.0078125 k( 18) = ( 0.0000000 -0.6156269 -0.3031906), wk = 0.0039062 k( 19) = ( 0.1250000 -0.0897902 -0.0047640), wk = 0.0078125 k( 20) = ( 0.1250000 -0.0897902 0.1563593), wk = 0.0078125 k( 21) = ( 0.1250000 -0.0897902 -0.3270106), wk = 0.0078125 k( 22) = ( 0.1250000 -0.0897902 -0.1658873), wk = 0.0078125 k( 23) = ( 0.1250000 0.0641165 -0.0095280), wk = 0.0078125 k( 24) = ( 0.1250000 0.0641165 0.1515953), wk = 0.0078125 k( 25) = ( 0.1250000 0.0641165 -0.3317746), wk = 0.0078125 k( 26) = ( 0.1250000 0.0641165 -0.1706513), wk = 0.0078125 k( 27) = ( 0.1250000 0.2180232 -0.0142920), wk = 0.0078125 k( 28) = ( 0.1250000 0.2180232 0.1468313), wk = 0.0078125 k( 29) = ( 0.1250000 0.2180232 -0.3365386), wk = 0.0078125 k( 30) = ( 0.1250000 0.2180232 -0.1754153), wk = 0.0078125 k( 31) = ( 0.1250000 0.3719300 -0.0190560), wk = 0.0078125 k( 32) = ( 0.1250000 0.3719300 0.1420673), wk = 0.0078125 k( 33) = ( 0.1250000 0.3719300 -0.3413026), wk = 0.0078125 k( 34) = ( 0.1250000 0.3719300 -0.1801793), wk = 0.0078125 k( 35) = ( 0.1250000 -0.7054171 0.0142920), wk = 0.0078125 k( 36) = ( 0.1250000 -0.7054171 0.1754153), wk = 0.0078125 k( 37) = ( 0.1250000 -0.7054171 -0.3079546), wk = 0.0078125 k( 38) = ( 0.1250000 -0.7054171 -0.1468313), wk = 0.0078125 k( 39) = ( 0.1250000 -0.5515103 0.0095280), wk = 0.0078125 k( 40) = ( 0.1250000 -0.5515103 0.1706513), wk = 0.0078125 k( 41) = ( 0.1250000 -0.5515103 -0.3127186), wk = 0.0078125 k( 42) = ( 0.1250000 -0.5515103 -0.1515953), wk = 0.0078125 k( 43) = ( 0.1250000 -0.3976036 0.0047640), wk = 0.0078125 k( 44) = ( 0.1250000 -0.3976036 0.1658873), wk = 0.0078125 k( 45) = ( 0.1250000 -0.3976036 -0.3174826), wk = 0.0078125 k( 46) = ( 0.1250000 -0.3976036 -0.1563593), wk = 0.0078125 k( 47) = ( 0.1250000 -0.2436969 -0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.2436969 0.1611233), wk = 0.0078125 k( 49) = ( 0.1250000 -0.2436969 -0.3222466), wk = 0.0078125 k( 50) = ( 0.1250000 -0.2436969 -0.1611233), wk = 0.0078125 k( 51) = ( 0.2500000 -0.1795804 -0.0095280), wk = 0.0078125 k( 52) = ( 0.2500000 -0.1795804 0.1515953), wk = 0.0078125 k( 53) = ( 0.2500000 -0.1795804 -0.3317746), wk = 0.0078125 k( 54) = ( 0.2500000 -0.1795804 -0.1706513), wk = 0.0078125 k( 55) = ( 0.2500000 -0.0256737 -0.0142920), wk = 0.0078125 k( 56) = ( 0.2500000 -0.0256737 0.1468313), wk = 0.0078125 k( 57) = ( 0.2500000 -0.0256737 -0.3365386), wk = 0.0078125 k( 58) = ( 0.2500000 -0.0256737 -0.1754153), wk = 0.0078125 k( 59) = ( 0.2500000 0.1282331 -0.0190560), wk = 0.0078125 k( 60) = ( 0.2500000 0.1282331 0.1420673), wk = 0.0078125 k( 61) = ( 0.2500000 0.1282331 -0.3413026), wk = 0.0078125 k( 62) = ( 0.2500000 0.1282331 -0.1801793), wk = 0.0078125 k( 63) = ( 0.2500000 0.2821398 -0.0238200), wk = 0.0078125 k( 64) = ( 0.2500000 0.2821398 0.1373033), wk = 0.0078125 k( 65) = ( 0.2500000 0.2821398 -0.3460666), wk = 0.0078125 k( 66) = ( 0.2500000 0.2821398 -0.1849433), wk = 0.0078125 k( 67) = ( 0.2500000 -0.7952072 0.0095280), wk = 0.0078125 k( 68) = ( 0.2500000 -0.7952072 0.1706513), wk = 0.0078125 k( 69) = ( 0.2500000 -0.7952072 -0.3127186), wk = 0.0078125 k( 70) = ( 0.2500000 -0.7952072 -0.1515953), wk = 0.0078125 k( 71) = ( 0.2500000 -0.6413005 0.0047640), wk = 0.0078125 k( 72) = ( 0.2500000 -0.6413005 0.1658873), wk = 0.0078125 k( 73) = ( 0.2500000 -0.6413005 -0.3174826), wk = 0.0078125 k( 74) = ( 0.2500000 -0.6413005 -0.1563593), wk = 0.0078125 k( 75) = ( 0.2500000 -0.4873938 -0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.4873938 0.1611233), wk = 0.0078125 k( 77) = ( 0.2500000 -0.4873938 -0.3222466), wk = 0.0078125 k( 78) = ( 0.2500000 -0.4873938 -0.1611233), wk = 0.0078125 k( 79) = ( 0.2500000 -0.3334871 -0.0047640), wk = 0.0078125 k( 80) = ( 0.2500000 -0.3334871 0.1563593), wk = 0.0078125 k( 81) = ( 0.2500000 -0.3334871 -0.3270106), wk = 0.0078125 k( 82) = ( 0.2500000 -0.3334871 -0.1658873), wk = 0.0078125 k( 83) = ( 0.3750000 -0.2693706 -0.0142920), wk = 0.0078125 k( 84) = ( 0.3750000 -0.2693706 0.1468313), wk = 0.0078125 k( 85) = ( 0.3750000 -0.2693706 -0.3365386), wk = 0.0078125 k( 86) = ( 0.3750000 -0.2693706 -0.1754153), wk = 0.0078125 k( 87) = ( 0.3750000 -0.1154638 -0.0190560), wk = 0.0078125 k( 88) = ( 0.3750000 -0.1154638 0.1420673), wk = 0.0078125 k( 89) = ( 0.3750000 -0.1154638 -0.3413026), wk = 0.0078125 k( 90) = ( 0.3750000 -0.1154638 -0.1801793), wk = 0.0078125 k( 91) = ( 0.3750000 0.0384429 -0.0238200), wk = 0.0078125 k( 92) = ( 0.3750000 0.0384429 0.1373033), wk = 0.0078125 k( 93) = ( 0.3750000 0.0384429 -0.3460666), wk = 0.0078125 k( 94) = ( 0.3750000 0.0384429 -0.1849433), wk = 0.0078125 k( 95) = ( 0.3750000 0.1923496 -0.0285840), wk = 0.0078125 k( 96) = ( 0.3750000 0.1923496 0.1325393), wk = 0.0078125 k( 97) = ( 0.3750000 0.1923496 -0.3508306), wk = 0.0078125 k( 98) = ( 0.3750000 0.1923496 -0.1897073), wk = 0.0078125 k( 99) = ( 0.3750000 -0.8849974 0.0047640), wk = 0.0078125 k( 100) = ( 0.3750000 -0.8849974 0.1658873), wk = 0.0078125 k( 101) = ( 0.3750000 -0.8849974 -0.3174826), wk = 0.0078125 k( 102) = ( 0.3750000 -0.8849974 -0.1563593), wk = 0.0078125 k( 103) = ( 0.3750000 -0.7310907 -0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.7310907 0.1611233), wk = 0.0078125 k( 105) = ( 0.3750000 -0.7310907 -0.3222466), wk = 0.0078125 k( 106) = ( 0.3750000 -0.7310907 -0.1611233), wk = 0.0078125 k( 107) = ( 0.3750000 -0.5771840 -0.0047640), wk = 0.0078125 k( 108) = ( 0.3750000 -0.5771840 0.1563593), wk = 0.0078125 k( 109) = ( 0.3750000 -0.5771840 -0.3270106), wk = 0.0078125 k( 110) = ( 0.3750000 -0.5771840 -0.1658873), wk = 0.0078125 k( 111) = ( 0.3750000 -0.4232773 -0.0095280), wk = 0.0078125 k( 112) = ( 0.3750000 -0.4232773 0.1515953), wk = 0.0078125 k( 113) = ( 0.3750000 -0.4232773 -0.3317746), wk = 0.0078125 k( 114) = ( 0.3750000 -0.4232773 -0.1706513), wk = 0.0078125 k( 115) = ( -0.5000000 0.3591607 0.0190560), wk = 0.0039062 k( 116) = ( -0.5000000 0.3591607 0.1801793), wk = 0.0078125 k( 117) = ( -0.5000000 0.3591607 -0.3031906), wk = 0.0039062 k( 118) = ( -0.5000000 0.5130675 0.0142920), wk = 0.0078125 k( 119) = ( -0.5000000 0.5130675 0.1754153), wk = 0.0078125 k( 120) = ( -0.5000000 0.5130675 -0.3079546), wk = 0.0078125 k( 121) = ( -0.5000000 0.5130675 -0.1468313), wk = 0.0078125 k( 122) = ( -0.5000000 0.6669742 0.0095280), wk = 0.0078125 k( 123) = ( -0.5000000 0.6669742 0.1706513), wk = 0.0078125 k( 124) = ( -0.5000000 0.6669742 -0.3127186), wk = 0.0078125 k( 125) = ( -0.5000000 0.6669742 -0.1515953), wk = 0.0078125 k( 126) = ( -0.5000000 0.8208809 0.0047640), wk = 0.0078125 k( 127) = ( -0.5000000 0.8208809 0.1658873), wk = 0.0078125 k( 128) = ( -0.5000000 0.8208809 -0.3174826), wk = 0.0078125 k( 129) = ( -0.5000000 0.8208809 -0.1563593), wk = 0.0078125 k( 130) = ( -0.5000000 -0.2564661 0.0381121), wk = 0.0039062 k( 131) = ( -0.5000000 -0.2564661 0.1992354), wk = 0.0078125 k( 132) = ( -0.5000000 -0.2564661 -0.2841345), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0078125 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0078125 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0078125 k( 7) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0078125 k( 8) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0078125 k( 9) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0078125 k( 10) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0078125 k( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0078125 k( 12) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0078125 k( 13) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0078125 k( 14) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0078125 k( 15) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0078125 k( 16) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0078125 k( 18) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0039062 k( 19) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0078125 k( 20) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0078125 k( 21) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0078125 k( 22) = ( 0.1250000 0.0000000 -0.2500000), wk = 0.0078125 k( 23) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0078125 k( 24) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0078125 k( 25) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0078125 k( 26) = ( 0.1250000 0.1250000 -0.2500000), wk = 0.0078125 k( 27) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0078125 k( 28) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0078125 k( 29) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0078125 k( 30) = ( 0.1250000 0.2500000 -0.2500000), wk = 0.0078125 k( 31) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0078125 k( 32) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0078125 k( 33) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0078125 k( 34) = ( 0.1250000 0.3750000 -0.2500000), wk = 0.0078125 k( 35) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0078125 k( 36) = ( 0.1250000 -0.5000000 0.2500000), wk = 0.0078125 k( 37) = ( 0.1250000 -0.5000000 -0.5000000), wk = 0.0078125 k( 38) = ( 0.1250000 -0.5000000 -0.2500000), wk = 0.0078125 k( 39) = ( 0.1250000 -0.3750000 -0.0000000), wk = 0.0078125 k( 40) = ( 0.1250000 -0.3750000 0.2500000), wk = 0.0078125 k( 41) = ( 0.1250000 -0.3750000 -0.5000000), wk = 0.0078125 k( 42) = ( 0.1250000 -0.3750000 -0.2500000), wk = 0.0078125 k( 43) = ( 0.1250000 -0.2500000 -0.0000000), wk = 0.0078125 k( 44) = ( 0.1250000 -0.2500000 0.2500000), wk = 0.0078125 k( 45) = ( 0.1250000 -0.2500000 -0.5000000), wk = 0.0078125 k( 46) = ( 0.1250000 -0.2500000 -0.2500000), wk = 0.0078125 k( 47) = ( 0.1250000 -0.1250000 -0.0000000), wk = 0.0078125 k( 48) = ( 0.1250000 -0.1250000 0.2500000), wk = 0.0078125 k( 49) = ( 0.1250000 -0.1250000 -0.5000000), wk = 0.0078125 k( 50) = ( 0.1250000 -0.1250000 -0.2500000), wk = 0.0078125 k( 51) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0078125 k( 52) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0078125 k( 53) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0078125 k( 54) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0078125 k( 55) = ( 0.2500000 0.1250000 -0.0000000), wk = 0.0078125 k( 56) = ( 0.2500000 0.1250000 0.2500000), wk = 0.0078125 k( 57) = ( 0.2500000 0.1250000 -0.5000000), wk = 0.0078125 k( 58) = ( 0.2500000 0.1250000 -0.2500000), wk = 0.0078125 k( 59) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0078125 k( 60) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0078125 k( 61) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0078125 k( 62) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0078125 k( 63) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0078125 k( 64) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0078125 k( 65) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0078125 k( 66) = ( 0.2500000 0.3750000 -0.2500000), wk = 0.0078125 k( 67) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0078125 k( 68) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0078125 k( 69) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0078125 k( 70) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0078125 k( 71) = ( 0.2500000 -0.3750000 -0.0000000), wk = 0.0078125 k( 72) = ( 0.2500000 -0.3750000 0.2500000), wk = 0.0078125 k( 73) = ( 0.2500000 -0.3750000 -0.5000000), wk = 0.0078125 k( 74) = ( 0.2500000 -0.3750000 -0.2500000), wk = 0.0078125 k( 75) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0078125 k( 76) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0078125 k( 77) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0078125 k( 78) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0078125 k( 79) = ( 0.2500000 -0.1250000 -0.0000000), wk = 0.0078125 k( 80) = ( 0.2500000 -0.1250000 0.2500000), wk = 0.0078125 k( 81) = ( 0.2500000 -0.1250000 -0.5000000), wk = 0.0078125 k( 82) = ( 0.2500000 -0.1250000 -0.2500000), wk = 0.0078125 k( 83) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0078125 k( 84) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0078125 k( 85) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0078125 k( 86) = ( 0.3750000 0.0000000 -0.2500000), wk = 0.0078125 k( 87) = ( 0.3750000 0.1250000 -0.0000000), wk = 0.0078125 k( 88) = ( 0.3750000 0.1250000 0.2500000), wk = 0.0078125 k( 89) = ( 0.3750000 0.1250000 -0.5000000), wk = 0.0078125 k( 90) = ( 0.3750000 0.1250000 -0.2500000), wk = 0.0078125 k( 91) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0078125 k( 92) = ( 0.3750000 0.2500000 0.2500000), wk = 0.0078125 k( 93) = ( 0.3750000 0.2500000 -0.5000000), wk = 0.0078125 k( 94) = ( 0.3750000 0.2500000 -0.2500000), wk = 0.0078125 k( 95) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0078125 k( 96) = ( 0.3750000 0.3750000 0.2500000), wk = 0.0078125 k( 97) = ( 0.3750000 0.3750000 -0.5000000), wk = 0.0078125 k( 98) = ( 0.3750000 0.3750000 -0.2500000), wk = 0.0078125 k( 99) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0078125 k( 100) = ( 0.3750000 -0.5000000 0.2500000), wk = 0.0078125 k( 101) = ( 0.3750000 -0.5000000 -0.5000000), wk = 0.0078125 k( 102) = ( 0.3750000 -0.5000000 -0.2500000), wk = 0.0078125 k( 103) = ( 0.3750000 -0.3750000 -0.0000000), wk = 0.0078125 k( 104) = ( 0.3750000 -0.3750000 0.2500000), wk = 0.0078125 k( 105) = ( 0.3750000 -0.3750000 -0.5000000), wk = 0.0078125 k( 106) = ( 0.3750000 -0.3750000 -0.2500000), wk = 0.0078125 k( 107) = ( 0.3750000 -0.2500000 -0.0000000), wk = 0.0078125 k( 108) = ( 0.3750000 -0.2500000 0.2500000), wk = 0.0078125 k( 109) = ( 0.3750000 -0.2500000 -0.5000000), wk = 0.0078125 k( 110) = ( 0.3750000 -0.2500000 -0.2500000), wk = 0.0078125 k( 111) = ( 0.3750000 -0.1250000 -0.0000000), wk = 0.0078125 k( 112) = ( 0.3750000 -0.1250000 0.2500000), wk = 0.0078125 k( 113) = ( 0.3750000 -0.1250000 -0.5000000), wk = 0.0078125 k( 114) = ( 0.3750000 -0.1250000 -0.2500000), wk = 0.0078125 k( 115) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039062 k( 116) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0078125 k( 117) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0039062 k( 118) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0078125 k( 119) = ( -0.5000000 0.1250000 0.2500000), wk = 0.0078125 k( 120) = ( -0.5000000 0.1250000 -0.5000000), wk = 0.0078125 k( 121) = ( -0.5000000 0.1250000 -0.2500000), wk = 0.0078125 k( 122) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0078125 k( 123) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0078125 k( 124) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0078125 k( 125) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0078125 k( 126) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0078125 k( 127) = ( -0.5000000 0.3750000 0.2500000), wk = 0.0078125 k( 128) = ( -0.5000000 0.3750000 -0.5000000), wk = 0.0078125 k( 129) = ( -0.5000000 0.3750000 -0.2500000), wk = 0.0078125 k( 130) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039062 k( 131) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0078125 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0039062 Dense grid: 52583 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 390, 36) NL pseudopotentials 0.18 Mb ( 195, 62) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1464) G-vector shells 0.01 Mb ( 1360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 390, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 62, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 27.99853, renormalised to 28.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 45.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 15.4 secs total energy = -230.10469086 Ry Harris-Foulkes estimate = -231.13799655 Ry estimated scf accuracy < 1.23468159 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 3.0 total cpu time spent up to now is 27.8 secs total energy = -228.18657902 Ry Harris-Foulkes estimate = -234.27031087 Ry estimated scf accuracy < 28.99781450 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-03, avg # of iterations = 3.0 total cpu time spent up to now is 39.9 secs total energy = -230.92326243 Ry Harris-Foulkes estimate = -230.95779389 Ry estimated scf accuracy < 0.21813919 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-04, avg # of iterations = 1.2 total cpu time spent up to now is 48.3 secs total energy = -230.92512039 Ry Harris-Foulkes estimate = -230.93532486 Ry estimated scf accuracy < 0.08105414 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-04, avg # of iterations = 1.2 total cpu time spent up to now is 56.7 secs total energy = -230.91944971 Ry Harris-Foulkes estimate = -230.92936853 Ry estimated scf accuracy < 0.04008960 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-04, avg # of iterations = 2.1 total cpu time spent up to now is 65.9 secs total energy = -230.92461395 Ry Harris-Foulkes estimate = -230.92474008 Ry estimated scf accuracy < 0.00061740 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-06, avg # of iterations = 4.8 total cpu time spent up to now is 78.5 secs total energy = -230.92468875 Ry Harris-Foulkes estimate = -230.92480341 Ry estimated scf accuracy < 0.00044826 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-06, avg # of iterations = 1.0 total cpu time spent up to now is 86.9 secs total energy = -230.92474427 Ry Harris-Foulkes estimate = -230.92474929 Ry estimated scf accuracy < 0.00002171 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-08, avg # of iterations = 2.2 total cpu time spent up to now is 96.2 secs total energy = -230.92474760 Ry Harris-Foulkes estimate = -230.92474941 Ry estimated scf accuracy < 0.00000989 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 1.0 total cpu time spent up to now is 104.1 secs total energy = -230.92474798 Ry Harris-Foulkes estimate = -230.92474831 Ry estimated scf accuracy < 0.00000133 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-09, avg # of iterations = 2.1 total cpu time spent up to now is 112.9 secs total energy = -230.92474817 Ry Harris-Foulkes estimate = -230.92474819 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-10, avg # of iterations = 1.9 total cpu time spent up to now is 121.8 secs total energy = -230.92474818 Ry Harris-Foulkes estimate = -230.92474819 Ry estimated scf accuracy < 0.00000007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 129.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6595 PWs) bands (ev): -65.1633 -65.1633 -37.2512 -37.2512 -36.3175 -36.3175 -36.2250 -36.2250 -10.4177 -10.4177 -9.7512 -9.7512 0.0644 0.0644 1.9536 1.9536 2.1979 2.1979 2.9850 2.9850 3.5197 3.5197 3.6066 3.6066 5.5540 5.5540 5.8352 5.8352 5.9530 5.9530 6.6411 6.6411 7.3915 7.3915 8.7203 8.7203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1611 ( 6569 PWs) bands (ev): -65.1618 -65.1618 -37.2510 -37.2510 -36.3171 -36.3171 -36.2248 -36.2248 -10.3567 -10.3567 -9.8281 -9.8281 0.3624 0.3624 1.9830 1.9830 2.2256 2.2256 2.6930 2.6930 3.2425 3.2425 3.4694 3.4694 5.5818 5.5818 5.8342 5.8342 5.9632 5.9632 6.7128 6.7128 7.4514 7.4514 9.3506 9.3506 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3222 ( 6562 PWs) bands (ev): -65.1614 -65.1614 -37.2509 -37.2509 -36.3170 -36.3170 -36.2248 -36.2248 -10.2709 -10.2709 -9.9297 -9.9297 0.8340 0.8340 2.0229 2.0229 2.0650 2.0650 2.2574 2.2574 3.0905 3.0905 3.4147 3.4147 5.5961 5.5961 5.8334 5.8334 5.9662 5.9662 6.7713 6.7713 7.5074 7.5074 9.9448 9.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1539-0.0048 ( 6579 PWs) bands (ev): -65.1622 -65.1622 -37.2516 -37.2516 -36.3180 -36.3180 -36.2255 -36.2255 -10.3377 -10.3377 -9.7284 -9.7284 0.2091 0.2091 1.8034 1.8034 2.1245 2.1245 2.5562 2.5562 3.1339 3.1339 3.4735 3.4735 5.7427 5.7427 5.8452 5.8452 6.0520 6.0520 6.5851 6.5851 7.2681 7.2681 9.3664 9.3664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1539 0.1564 ( 6558 PWs) bands (ev): -65.1610 -65.1610 -37.2515 -37.2515 -36.3178 -36.3178 -36.2253 -36.2253 -10.2871 -10.2871 -9.7908 -9.7908 0.4162 0.4162 1.7859 1.7859 2.1670 2.1670 2.5060 2.5060 3.0066 3.0066 3.2159 3.2159 5.7556 5.7556 5.8554 5.8554 6.0591 6.0591 6.6818 6.6818 7.2354 7.2354 9.8074 9.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1539-0.3270 ( 6556 PWs) bands (ev): -65.1609 -65.1609 -37.2514 -37.2514 -36.3177 -36.3177 -36.2254 -36.2254 -10.1989 -10.1989 -9.8935 -9.8935 0.8713 0.8713 1.5356 1.5356 2.1307 2.1307 2.4870 2.4870 2.7687 2.7687 3.1080 3.1080 5.7778 5.7778 5.8643 5.8643 6.0935 6.0935 6.6637 6.6637 7.2030 7.2030 10.4847 10.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1539-0.1659 ( 6565 PWs) bands (ev): -65.1614 -65.1614 -37.2515 -37.2515 -36.3178 -36.3178 -36.2254 -36.2254 -10.2733 -10.2733 -9.8075 -9.8075 0.5132 0.5132 1.7391 1.7391 2.0999 2.0999 2.4692 2.4692 2.9953 2.9953 3.2677 3.2677 5.7801 5.7801 5.8558 5.8558 6.0919 6.0919 6.5697 6.5697 7.2038 7.2038 10.0072 10.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3078-0.0095 ( 6557 PWs) bands (ev): -65.1604 -65.1604 -37.2529 -37.2529 -36.3197 -36.3197 -36.2267 -36.2267 -10.1314 -10.1314 -9.6758 -9.6758 0.5775 0.5775 1.3081 1.3081 1.5576 1.5576 2.1381 2.1381 2.6930 2.6930 3.1031 3.1031 5.7257 5.7257 6.0658 6.0658 6.1541 6.1541 6.6274 6.6274 7.2846 7.2846 10.4881 10.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4798 0.4798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3078 0.1516 ( 6550 PWs) bands (ev): -65.1600 -65.1600 -37.2528 -37.2528 -36.3195 -36.3195 -36.2267 -36.2267 -10.0937 -10.0937 -9.7193 -9.7193 0.6212 0.6212 1.2164 1.2164 1.7358 1.7358 2.2501 2.2501 2.6020 2.6020 2.8957 2.8957 5.7108 5.7108 6.0717 6.0717 6.1587 6.1587 6.6698 6.6698 7.2958 7.2958 10.5490 10.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.3955 0.3955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3078-0.3318 ( 6560 PWs) bands (ev): -65.1607 -65.1607 -37.2529 -37.2529 -36.3196 -36.3196 -36.2268 -36.2268 -10.0168 -10.0168 -9.8045 -9.8045 0.7915 0.7915 1.0309 1.0309 1.8918 1.8918 2.1868 2.1868 2.6106 2.6106 2.8542 2.8542 5.7225 5.7225 6.1010 6.1010 6.2301 6.2301 6.5635 6.5635 7.0591 7.0591 10.7711 10.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9785 0.9785 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3078-0.1707 ( 6562 PWs) bands (ev): -65.1607 -65.1607 -37.2529 -37.2529 -36.3196 -36.3196 -36.2268 -36.2268 -10.0752 -10.0752 -9.7403 -9.7403 0.6798 0.6798 1.2220 1.2220 1.6407 1.6407 2.0886 2.0886 2.6965 2.6965 3.0977 3.0977 5.7359 5.7359 6.0954 6.0954 6.2443 6.2443 6.5091 6.5091 7.0452 7.0452 10.5590 10.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4617-0.0143 ( 6563 PWs) bands (ev): -65.1603 -65.1603 -37.2544 -37.2544 -36.3216 -36.3216 -36.2281 -36.2281 -9.8963 -9.8963 -9.6344 -9.6344 0.3523 0.3523 1.0216 1.0216 1.3684 1.3684 2.1546 2.1546 2.3258 2.3258 2.6487 2.6487 5.6081 5.6081 6.1130 6.1130 6.2480 6.2480 6.8057 6.8057 7.4474 7.4474 10.5212 10.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9496 0.9496 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4617 0.1468 ( 6569 PWs) bands (ev): -65.1607 -65.1607 -37.2544 -37.2544 -36.3217 -36.3217 -36.2282 -36.2282 -9.8708 -9.8708 -9.6613 -9.6613 0.3887 0.3887 0.7604 0.7604 1.6775 1.6775 2.1465 2.1465 2.4025 2.4025 2.4989 2.4989 5.6085 5.6085 6.1159 6.1159 6.2300 6.2300 6.7992 6.7992 7.5748 7.5748 10.1240 10.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4617-0.3365 ( 6580 PWs) bands (ev): -65.1613 -65.1613 -37.2545 -37.2545 -36.3218 -36.3218 -36.2283 -36.2283 -9.8196 -9.8196 -9.7142 -9.7142 0.3078 0.3078 0.6763 0.6763 1.8768 1.8768 2.0807 2.0807 2.3332 2.3332 2.7497 2.7497 5.6158 5.6158 6.1258 6.1258 6.2508 6.2508 6.7114 6.7114 7.3443 7.3443 10.2979 10.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8808 0.8808 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4617-0.1754 ( 6578 PWs) bands (ev): -65.1612 -65.1612 -37.2545 -37.2545 -36.3217 -36.3217 -36.2283 -36.2283 -9.8608 -9.8608 -9.6716 -9.6716 0.2567 0.2567 0.9030 0.9030 1.5780 1.5780 2.0619 2.0619 2.3738 2.3738 2.8508 2.8508 5.6154 5.6154 6.1218 6.1218 6.2761 6.2761 6.7079 6.7079 7.2519 7.2519 10.1333 10.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9081 0.9081 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6156 0.0191 ( 6568 PWs) bands (ev): -65.1606 -65.1606 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7768 -9.7768 -9.6332 -9.6332 0.0201 0.0201 0.9952 0.9952 1.5973 1.5973 2.0429 2.0429 2.3193 2.3193 2.3679 2.3679 5.5434 5.5434 6.1166 6.1166 6.2560 6.2560 6.8934 6.8934 7.5229 7.5229 10.3473 10.3473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9354 0.9354 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6156 0.1802 ( 6571 PWs) bands (ev): -65.1606 -65.1606 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7587 -9.7587 -9.6509 -9.6509 0.0134 0.0134 0.7923 0.7923 1.7430 1.7430 2.0322 2.0322 2.2319 2.2319 2.6159 2.6159 5.5511 5.5511 6.1157 6.1157 6.2548 6.2548 6.8458 6.8458 7.5648 7.5648 9.8407 9.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9393 0.9393 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6156-0.3032 ( 6578 PWs) bands (ev): -65.1610 -65.1610 -37.2551 -37.2551 -36.3226 -36.3226 -36.2288 -36.2288 -9.7300 -9.7300 -9.6792 -9.6792 0.0277 0.0277 0.5962 0.5962 1.9340 1.9340 2.0068 2.0068 2.1943 2.1943 2.7549 2.7549 5.5576 5.5576 6.1136 6.1136 6.2503 6.2503 6.7953 6.7953 7.5759 7.5759 10.1110 10.1111 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9475 0.9475 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0898-0.0048 ( 6579 PWs) bands (ev): -65.1622 -65.1622 -37.2516 -37.2516 -36.3180 -36.3180 -36.2255 -36.2255 -10.3377 -10.3377 -9.7284 -9.7284 0.2091 0.2091 1.8034 1.8034 2.1245 2.1245 2.5562 2.5562 3.1339 3.1339 3.4735 3.4735 5.7427 5.7427 5.8452 5.8452 6.0520 6.0520 6.5851 6.5851 7.2681 7.2681 9.3664 9.3664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0898 0.1564 ( 6558 PWs) bands (ev): -65.1610 -65.1610 -37.2515 -37.2515 -36.3178 -36.3178 -36.2253 -36.2253 -10.2871 -10.2871 -9.7908 -9.7908 0.4162 0.4162 1.7859 1.7859 2.1670 2.1670 2.5060 2.5060 3.0066 3.0066 3.2159 3.2159 5.7555 5.7555 5.8554 5.8554 6.0591 6.0591 6.6818 6.6818 7.2354 7.2354 9.8074 9.8074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0898-0.3270 ( 6556 PWs) bands (ev): -65.1609 -65.1609 -37.2514 -37.2514 -36.3177 -36.3177 -36.2254 -36.2254 -10.1989 -10.1989 -9.8935 -9.8935 0.8713 0.8713 1.5356 1.5356 2.1307 2.1307 2.4870 2.4870 2.7687 2.7687 3.1080 3.1080 5.7778 5.7778 5.8643 5.8643 6.0935 6.0935 6.6637 6.6637 7.2030 7.2030 10.4847 10.4847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0898-0.1659 ( 6565 PWs) bands (ev): -65.1614 -65.1614 -37.2515 -37.2515 -36.3178 -36.3178 -36.2254 -36.2254 -10.2733 -10.2733 -9.8075 -9.8075 0.5132 0.5132 1.7391 1.7391 2.0999 2.0999 2.4692 2.4692 2.9953 2.9953 3.2677 3.2677 5.7801 5.7801 5.8558 5.8558 6.0919 6.0919 6.5697 6.5697 7.2038 7.2038 10.0072 10.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9889 0.9889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0641-0.0095 ( 6587 PWs) bands (ev): -65.1628 -65.1628 -37.2514 -37.2514 -36.3174 -36.3174 -36.2255 -36.2255 -10.3618 -10.3618 -9.7429 -9.7429 0.1654 0.1654 1.7862 1.7862 2.1261 2.1261 2.6753 2.6753 3.2319 3.2319 3.5000 3.5000 5.5617 5.5617 5.9070 5.9070 6.1244 6.1244 6.5801 6.5801 7.3987 7.3987 9.1675 9.1675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8906 0.8906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0641 0.1516 ( 6565 PWs) bands (ev): -65.1615 -65.1615 -37.2512 -37.2512 -36.3172 -36.3172 -36.2252 -36.2252 -10.3200 -10.3200 -9.7945 -9.7945 0.3089 0.3089 1.8307 1.8307 2.1163 2.1163 2.5763 2.5763 3.1191 3.1191 3.3990 3.3990 5.5656 5.5656 5.9085 5.9085 6.1282 6.1282 6.6362 6.6362 7.3783 7.3783 9.5669 9.5669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8603 0.8603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0641-0.3318 ( 6575 PWs) bands (ev): -65.1621 -65.1621 -37.2513 -37.2513 -36.3174 -36.3174 -36.2253 -36.2253 -10.2263 -10.2263 -9.9049 -9.9049 0.7877 0.7877 1.5785 1.5785 2.1155 2.1155 2.4810 2.4810 2.8732 2.8732 3.2581 3.2581 5.5832 5.5832 5.9085 5.9085 6.1557 6.1557 6.5655 6.5655 7.4618 7.4618 10.4951 10.4951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4501 0.4501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.0641-0.1707 ( 6562 PWs) bands (ev): -65.1614 -65.1614 -37.2511 -37.2511 -36.3171 -36.3171 -36.2253 -36.2253 -10.2894 -10.2894 -9.8320 -9.8320 0.5308 0.5308 1.6867 1.6867 2.1455 2.1455 2.4889 2.4889 3.0691 3.0691 3.2970 3.2970 5.5869 5.5869 5.9110 5.9110 6.1612 6.1612 6.4927 6.4927 7.4869 7.4869 9.8994 9.8994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3537 0.3537 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2180-0.0143 ( 6562 PWs) bands (ev): -65.1611 -65.1611 -37.2519 -37.2519 -36.3181 -36.3181 -36.2261 -36.2261 -10.2367 -10.2367 -9.7165 -9.7165 0.3891 0.3891 1.5681 1.5681 1.9491 1.9491 2.1078 2.1078 2.8048 2.8048 3.2640 3.2640 5.7817 5.7817 5.9055 5.9055 6.2274 6.2274 6.6203 6.6203 7.2274 7.2274 10.1038 10.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.2180 0.1468 ( 6567 PWs) bands (ev): -65.1614 -65.1614 -37.2519 -37.2519 -36.3181 -36.3181 -36.2261 -36.2261 -10.2073 -10.2073 -9.7510 -9.7510 0.4013 0.4013 1.5707 1.5707 1.9392 1.9392 2.2242 2.2242 2.7609 2.7609 3.1892 3.1892 5.7561 5.7561 5.8952 5.8952 6.2562 6.2562 6.5754 6.5754 7.2516 7.2516 10.2977 10.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2180-0.3365 ( 6565 PWs) bands (ev): -65.1613 -65.1613 -37.2519 -37.2519 -36.3181 -36.3181 -36.2261 -36.2261 -10.1203 -10.1203 -9.8506 -9.8506 0.7339 0.7339 1.2776 1.2776 1.9599 1.9599 2.4001 2.4001 2.7121 2.7121 2.9066 2.9066 5.8037 5.8037 5.8978 5.8978 6.3008 6.3008 6.4712 6.4712 7.2108 7.2108 10.9503 10.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2180-0.1754 ( 6556 PWs) bands (ev): -65.1608 -65.1608 -37.2518 -37.2518 -36.3180 -36.3180 -36.2261 -36.2261 -10.1664 -10.1664 -9.7995 -9.7995 0.6963 0.6963 1.3596 1.3596 1.8822 1.8822 2.2264 2.2264 2.7503 2.7503 3.0773 3.0773 5.8261 5.8261 5.9054 5.9054 6.2553 6.2553 6.5332 6.5332 7.1943 7.1943 10.5751 10.5751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3719-0.0191 ( 6570 PWs) bands (ev): -65.1610 -65.1610 -37.2534 -37.2534 -36.3200 -36.3200 -36.2276 -36.2276 -10.0176 -10.0176 -9.6693 -9.6693 0.7078 0.7078 1.0975 1.0975 1.4534 1.4534 1.8263 1.8263 2.4064 2.4064 2.8588 2.8588 5.8160 5.8160 6.0892 6.0892 6.1996 6.1996 6.7570 6.7570 7.1571 7.1571 11.0013 11.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3719 0.1421 ( 6575 PWs) bands (ev): -65.1613 -65.1613 -37.2534 -37.2534 -36.3201 -36.3201 -36.2276 -36.2276 -9.9992 -9.9992 -9.6891 -9.6891 0.6332 0.6332 0.9725 0.9725 1.6355 1.6355 2.0038 2.0038 2.3443 2.3443 2.7728 2.7728 5.8185 5.8185 6.0352 6.0352 6.2086 6.2086 6.6857 6.6857 7.3394 7.3394 11.0019 11.0019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3719-0.3413 ( 6572 PWs) bands (ev): -65.1611 -65.1611 -37.2534 -37.2534 -36.3200 -36.3200 -36.2276 -36.2276 -9.9325 -9.9325 -9.7610 -9.7610 0.6380 0.6380 0.8726 0.8726 1.7615 1.7615 1.9627 1.9627 2.4482 2.4482 2.7786 2.7786 5.8088 5.8088 6.0711 6.0711 6.2215 6.2215 6.6357 6.6357 7.1690 7.1690 10.9821 10.9821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3719-0.1802 ( 6561 PWs) bands (ev): -65.1605 -65.1605 -37.2533 -37.2533 -36.3199 -36.3199 -36.2275 -36.2275 -9.9627 -9.9627 -9.7294 -9.7294 0.6602 0.6602 1.0360 1.0360 1.6016 1.6016 1.8083 1.8083 2.4360 2.4360 2.9047 2.9047 5.8113 5.8113 6.1224 6.1224 6.2240 6.2240 6.7189 6.7189 6.9930 6.9930 10.6889 10.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9041 0.9041 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7054 0.0143 ( 6562 PWs) bands (ev): -65.1603 -65.1603 -37.2546 -37.2546 -36.3217 -36.3217 -36.2285 -36.2285 -9.8153 -9.8153 -9.6403 -9.6403 0.2522 0.2522 1.0445 1.0445 1.4573 1.4573 1.9079 1.9079 2.1843 2.1843 2.4487 2.4487 5.7173 5.7173 6.1314 6.1314 6.2423 6.2423 6.8217 6.8217 7.3127 7.3127 10.5906 10.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8302 0.8302 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7054 0.1754 ( 6564 PWs) bands (ev): -65.1603 -65.1603 -37.2546 -37.2546 -36.3218 -36.3218 -36.2285 -36.2285 -9.8034 -9.8034 -9.6518 -9.6518 0.2925 0.2925 0.8389 0.8389 1.5003 1.5003 1.9422 1.9422 2.2976 2.2976 2.4375 2.4375 5.7155 5.7155 6.1323 6.1323 6.2157 6.2157 6.7564 6.7564 7.5556 7.5556 10.4167 10.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8201 0.8201 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7054-0.3080 ( 6579 PWs) bands (ev): -65.1611 -65.1611 -37.2547 -37.2547 -36.3219 -36.3219 -36.2287 -36.2287 -9.7666 -9.7666 -9.6888 -9.6888 0.2730 0.2730 0.6564 0.6564 1.6699 1.6699 1.8760 1.8760 2.2282 2.2282 2.7223 2.7223 5.7054 5.7054 6.1318 6.1318 6.2179 6.2179 6.7639 6.7639 7.4778 7.4778 10.5319 10.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8256 0.8256 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.7054-0.1468 ( 6569 PWs) bands (ev): -65.1606 -65.1606 -37.2546 -37.2546 -36.3218 -36.3218 -36.2286 -36.2286 -9.7864 -9.7864 -9.6693 -9.6693 0.2115 0.2115 0.8483 0.8483 1.6388 1.6388 1.8411 1.8411 2.1793 2.1793 2.6929 2.6929 5.7112 5.7112 6.1320 6.1320 6.2467 6.2467 6.8286 6.8286 7.2520 7.2520 10.2252 10.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8241 0.8241 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5515 0.0095 ( 6572 PWs) bands (ev): -65.1608 -65.1608 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7815 -9.7815 -9.6289 -9.6289 0.1141 0.1141 0.9918 0.9918 1.5191 1.5191 2.0406 2.0406 2.2477 2.2477 2.3346 2.3346 5.6650 5.6650 6.1232 6.1232 6.2531 6.2531 6.7338 6.7338 7.5200 7.5200 10.4677 10.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8993 0.8993 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5515 0.1707 ( 6567 PWs) bands (ev): -65.1604 -65.1604 -37.2550 -37.2550 -36.3224 -36.3224 -36.2287 -36.2287 -9.7636 -9.7636 -9.6464 -9.6464 0.0908 0.0908 0.8654 0.8654 1.5422 1.5422 2.0162 2.0162 2.2295 2.2295 2.5870 2.5870 5.6608 5.6608 6.1389 6.1389 6.2505 6.2505 6.6785 6.6785 7.5449 7.5449 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7377 0.7377 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5515-0.3127 ( 6580 PWs) bands (ev): -65.1610 -65.1610 -37.2551 -37.2551 -36.3226 -36.3226 -36.2288 -36.2288 -9.7335 -9.7335 -9.6762 -9.6762 0.1127 0.1127 0.6555 0.6555 1.7183 1.7183 1.9506 1.9506 2.2685 2.2685 2.6776 2.6776 5.6689 5.6689 6.1168 6.1168 6.2433 6.2433 6.7412 6.7412 7.5657 7.5657 10.3509 10.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9344 0.9344 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.5515-0.1516 ( 6570 PWs) bands (ev): -65.1606 -65.1606 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7617 -9.7617 -9.6484 -9.6484 0.1272 0.1272 0.7569 0.7569 1.7571 1.7571 1.9703 1.9703 2.1563 2.1563 2.5329 2.5329 5.6765 5.6765 6.1032 6.1032 6.2477 6.2477 6.7911 6.7911 7.5595 7.5595 10.1607 10.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3976 0.0048 ( 6557 PWs) bands (ev): -65.1600 -65.1600 -37.2541 -37.2541 -36.3214 -36.3214 -36.2277 -36.2277 -9.9487 -9.9487 -9.6345 -9.6345 0.5576 0.5576 0.9924 0.9924 1.2841 1.2841 2.2503 2.2503 2.3294 2.3294 2.7633 2.7633 5.7378 5.7378 6.1039 6.1039 6.2480 6.2480 6.5253 6.5253 7.5559 7.5559 10.9423 10.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9736 0.9736 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3976 0.1659 ( 6554 PWs) bands (ev): -65.1598 -65.1598 -37.2541 -37.2541 -36.3214 -36.3214 -36.2277 -36.2277 -9.9112 -9.9112 -9.6749 -9.6749 0.4424 0.4424 0.9162 0.9162 1.5268 1.5268 2.2019 2.2019 2.3686 2.3686 2.8178 2.8178 5.7441 5.7441 6.1174 6.1174 6.2702 6.2702 6.5051 6.5051 7.3408 7.3408 10.5679 10.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9317 0.9317 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3976-0.3175 ( 6556 PWs) bands (ev): -65.1600 -65.1600 -37.2541 -37.2541 -36.3215 -36.3215 -36.2277 -36.2277 -9.8579 -9.8579 -9.7310 -9.7310 0.4348 0.4348 0.7771 0.7771 1.7691 1.7691 2.2355 2.2355 2.4515 2.4515 2.6266 2.6266 5.7569 5.7569 6.0779 6.0779 6.2583 6.2583 6.6262 6.6262 7.2382 7.2382 10.5563 10.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3976-0.1564 ( 6558 PWs) bands (ev): -65.1601 -65.1601 -37.2541 -37.2541 -36.3214 -36.3214 -36.2277 -36.2277 -9.9143 -9.9143 -9.6717 -9.6717 0.5484 0.5484 0.7785 0.7785 1.6231 1.6231 2.2295 2.2295 2.3773 2.3773 2.6401 2.6401 5.7529 5.7529 6.0612 6.0612 6.2449 6.2449 6.6303 6.6303 7.4660 7.4660 10.7459 10.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2437-0.0000 ( 6572 PWs) bands (ev): -65.1613 -65.1613 -37.2528 -37.2528 -36.3197 -36.3197 -36.2265 -36.2265 -10.1749 -10.1749 -9.6812 -9.6812 0.5042 0.5042 1.4515 1.4515 1.6265 1.6265 2.2498 2.2498 2.7642 2.7642 3.2049 3.2049 5.8418 5.8418 5.9875 5.9875 6.1072 6.1072 6.4769 6.4769 7.3428 7.3428 10.4162 10.4162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9666 0.9666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2437 0.1611 ( 6548 PWs) bands (ev): -65.1600 -65.1600 -37.2526 -37.2526 -36.3194 -36.3194 -36.2263 -36.2263 -10.1245 -10.1245 -9.7402 -9.7402 0.6352 0.6352 1.3330 1.3330 1.7536 1.7536 2.2685 2.2685 2.7265 2.7265 3.0399 3.0399 5.8477 5.8477 5.9654 5.9654 6.1738 6.1738 6.5490 6.5490 7.1484 7.1484 10.5975 10.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1781 0.1781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2437-0.3222 ( 6560 PWs) bands (ev): -65.1608 -65.1608 -37.2527 -37.2527 -36.3195 -36.3195 -36.2265 -36.2265 -10.0509 -10.0509 -9.8223 -9.8223 0.8649 0.8649 1.1002 1.1002 1.9426 1.9426 2.3275 2.3275 2.6242 2.6242 2.8509 2.8509 5.8515 5.8515 5.9515 5.9515 6.2336 6.2336 6.6145 6.6145 6.9670 6.9670 10.8391 10.8395 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.2437-0.1611 ( 6548 PWs) bands (ev): -65.1600 -65.1600 -37.2526 -37.2526 -36.3194 -36.3194 -36.2263 -36.2263 -10.1245 -10.1245 -9.7402 -9.7402 0.6352 0.6352 1.3330 1.3330 1.7536 1.7536 2.2685 2.2685 2.7265 2.7265 3.0399 3.0399 5.8477 5.8477 5.9654 5.9654 6.1738 6.1738 6.5490 6.5490 7.1484 7.1484 10.5975 10.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1781 0.1781 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1796-0.0095 ( 6557 PWs) bands (ev): -65.1604 -65.1604 -37.2529 -37.2529 -36.3197 -36.3197 -36.2267 -36.2267 -10.1314 -10.1314 -9.6758 -9.6758 0.5775 0.5775 1.3081 1.3081 1.5576 1.5576 2.1381 2.1381 2.6930 2.6930 3.1031 3.1031 5.7257 5.7257 6.0658 6.0658 6.1541 6.1541 6.6274 6.6274 7.2846 7.2846 10.4881 10.4881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4798 0.4798 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1796 0.1516 ( 6550 PWs) bands (ev): -65.1600 -65.1600 -37.2528 -37.2528 -36.3195 -36.3195 -36.2267 -36.2267 -10.0937 -10.0937 -9.7193 -9.7193 0.6212 0.6212 1.2164 1.2164 1.7358 1.7358 2.2501 2.2501 2.6020 2.6020 2.8957 2.8957 5.7108 5.7108 6.0717 6.0717 6.1587 6.1587 6.6698 6.6698 7.2958 7.2958 10.5490 10.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.3954 0.3954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1796-0.3318 ( 6560 PWs) bands (ev): -65.1607 -65.1607 -37.2529 -37.2529 -36.3196 -36.3196 -36.2268 -36.2268 -10.0168 -10.0168 -9.8045 -9.8045 0.7915 0.7915 1.0309 1.0309 1.8918 1.8918 2.1868 2.1868 2.6106 2.6106 2.8542 2.8542 5.7225 5.7225 6.1010 6.1010 6.2301 6.2301 6.5635 6.5635 7.0591 7.0591 10.7711 10.7711 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9785 0.9785 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1796-0.1707 ( 6562 PWs) bands (ev): -65.1607 -65.1607 -37.2529 -37.2529 -36.3196 -36.3196 -36.2268 -36.2268 -10.0752 -10.0752 -9.7403 -9.7403 0.6798 0.6798 1.2220 1.2220 1.6407 1.6407 2.0886 2.0886 2.6965 2.6965 3.0977 3.0977 5.7359 5.7359 6.0954 6.0954 6.2443 6.2443 6.5091 6.5091 7.0452 7.0452 10.5590 10.5590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9857 0.9857 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0257-0.0143 ( 6562 PWs) bands (ev): -65.1611 -65.1611 -37.2519 -37.2519 -36.3181 -36.3181 -36.2261 -36.2261 -10.2367 -10.2367 -9.7165 -9.7165 0.3891 0.3891 1.5681 1.5681 1.9491 1.9491 2.1078 2.1078 2.8048 2.8048 3.2640 3.2640 5.7817 5.7817 5.9055 5.9055 6.2274 6.2274 6.6203 6.6203 7.2274 7.2274 10.1038 10.1038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0257 0.1468 ( 6567 PWs) bands (ev): -65.1614 -65.1614 -37.2519 -37.2519 -36.3181 -36.3181 -36.2261 -36.2261 -10.2073 -10.2073 -9.7510 -9.7510 0.4013 0.4013 1.5707 1.5707 1.9392 1.9392 2.2242 2.2242 2.7609 2.7609 3.1892 3.1892 5.7561 5.7561 5.8952 5.8952 6.2562 6.2562 6.5754 6.5754 7.2516 7.2516 10.2977 10.2977 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0257-0.3365 ( 6565 PWs) bands (ev): -65.1613 -65.1613 -37.2519 -37.2519 -36.3181 -36.3181 -36.2261 -36.2261 -10.1203 -10.1203 -9.8506 -9.8506 0.7339 0.7339 1.2776 1.2776 1.9599 1.9599 2.4001 2.4001 2.7121 2.7121 2.9066 2.9066 5.8037 5.8037 5.8978 5.8978 6.3008 6.3008 6.4712 6.4712 7.2108 7.2108 10.9503 10.9503 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0257-0.1754 ( 6556 PWs) bands (ev): -65.1608 -65.1608 -37.2518 -37.2518 -36.3180 -36.3180 -36.2261 -36.2261 -10.1664 -10.1664 -9.7995 -9.7995 0.6963 0.6963 1.3596 1.3596 1.8822 1.8822 2.2264 2.2264 2.7503 2.7503 3.0773 3.0773 5.8261 5.8261 5.9054 5.9054 6.2553 6.2553 6.5332 6.5332 7.1943 7.1943 10.5751 10.5751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1282-0.0191 ( 6543 PWs) bands (ev): -65.1601 -65.1601 -37.2515 -37.2515 -36.3174 -36.3174 -36.2260 -36.2260 -10.2131 -10.2131 -9.7326 -9.7326 0.4068 0.4068 1.3333 1.3333 1.9150 1.9150 2.1218 2.1218 2.8867 2.8867 3.1800 3.1800 5.5301 5.5301 6.0499 6.0499 6.2911 6.2911 6.6416 6.6416 7.4317 7.4317 10.2278 10.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1282 0.1421 ( 6538 PWs) bands (ev): -65.1596 -65.1596 -37.2515 -37.2515 -36.3174 -36.3174 -36.2259 -36.2259 -10.1983 -10.1983 -9.7489 -9.7489 0.2824 0.2824 1.3783 1.3783 1.9333 1.9333 2.1317 2.1317 2.9710 2.9710 3.3216 3.3216 5.5000 5.5000 6.0502 6.0502 6.3519 6.3519 6.5131 6.5131 7.3432 7.3432 10.1596 10.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1282-0.3413 ( 6566 PWs) bands (ev): -65.1613 -65.1613 -37.2517 -37.2517 -36.3177 -36.3177 -36.2262 -36.2262 -10.1148 -10.1148 -9.8441 -9.8441 0.5390 0.5390 1.0919 1.0919 2.0720 2.0720 2.3855 2.3855 2.7278 2.7278 3.0924 3.0924 5.5166 5.5166 6.0473 6.0473 6.3251 6.3251 6.5269 6.5269 7.3887 7.3887 10.6923 10.6923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1282-0.1802 ( 6572 PWs) bands (ev): -65.1617 -65.1617 -37.2518 -37.2518 -36.3178 -36.3178 -36.2262 -36.2262 -10.1385 -10.1385 -9.8191 -9.8191 0.7194 0.7194 1.0771 1.0771 2.0336 2.0336 2.1460 2.1460 2.7637 2.7637 3.0173 3.0173 5.5358 5.5358 6.0485 6.0485 6.2661 6.2661 6.6441 6.6441 7.4786 7.4786 10.5706 10.5706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2821-0.0238 ( 6571 PWs) bands (ev): -65.1613 -65.1613 -37.2525 -37.2525 -36.3185 -36.3185 -36.2272 -36.2272 -10.0706 -10.0706 -9.7179 -9.7179 0.5821 0.5821 1.2014 1.2014 1.5512 1.5512 1.9689 1.9689 2.4451 2.4451 2.8718 2.8718 5.7550 5.7550 6.0691 6.0691 6.2627 6.2627 6.7369 6.7369 7.2384 7.2384 11.1072 11.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2821 0.1373 ( 6558 PWs) bands (ev): -65.1605 -65.1605 -37.2524 -37.2524 -36.3185 -36.3185 -36.2270 -36.2270 -10.0697 -10.0697 -9.7171 -9.7171 0.3458 0.3458 1.1350 1.1350 1.7836 1.7836 1.9974 1.9974 2.4987 2.4987 3.0475 3.0475 5.6942 5.6942 6.0697 6.0697 6.2940 6.2940 6.6377 6.6377 7.2568 7.2568 10.7404 10.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2821-0.3461 ( 6549 PWs) bands (ev): -65.1600 -65.1600 -37.2523 -37.2523 -36.3184 -36.3184 -36.2269 -36.2269 -10.0039 -10.0039 -9.7892 -9.7892 0.4244 0.4244 0.9078 0.9078 1.8975 1.8975 2.2579 2.2579 2.4921 2.4921 2.8631 2.8631 5.7180 5.7180 6.0529 6.0529 6.2716 6.2716 6.6882 6.6882 7.2207 7.2207 10.9372 10.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2821-0.1849 ( 6563 PWs) bands (ev): -65.1608 -65.1608 -37.2524 -37.2524 -36.3184 -36.3184 -36.2271 -36.2271 -10.0050 -10.0050 -9.7899 -9.7899 0.6948 0.6948 0.9127 0.9127 1.7519 1.7519 2.1273 2.1273 2.4180 2.4180 2.7537 2.7537 5.7740 5.7740 6.0531 6.0531 6.2462 6.2462 6.7992 6.7992 7.2006 7.2006 10.9557 10.9557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7952 0.0095 ( 6564 PWs) bands (ev): -65.1605 -65.1605 -37.2537 -37.2537 -36.3203 -36.3203 -36.2282 -36.2282 -9.8770 -9.8770 -9.6863 -9.6863 0.6765 0.6765 1.0465 1.0465 1.4243 1.4243 1.6066 1.6066 2.0897 2.0897 2.5289 2.5289 5.9709 5.9709 6.1281 6.1281 6.1898 6.1898 6.7505 6.7505 7.0879 7.0879 11.0983 11.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8612 0.8612 0.0624 0.0624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7952 0.1707 ( 6565 PWs) bands (ev): -65.1605 -65.1605 -37.2537 -37.2537 -36.3203 -36.3203 -36.2282 -36.2282 -9.8831 -9.8831 -9.6782 -9.6782 0.6014 0.6014 0.8586 0.8586 1.3942 1.3942 1.8053 1.8053 2.1749 2.1749 2.6061 2.6061 5.9588 5.9588 6.0700 6.0700 6.1822 6.1822 6.7261 6.7261 7.2948 7.2948 11.3994 11.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.1045 0.1045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7952-0.3127 ( 6564 PWs) bands (ev): -65.1603 -65.1603 -37.2537 -37.2537 -36.3203 -36.3203 -36.2282 -36.2282 -9.8454 -9.8454 -9.7168 -9.7168 0.5152 0.5152 0.7850 0.7850 1.4307 1.4307 1.7584 1.7584 2.4002 2.4002 2.6477 2.6477 5.9603 5.9603 6.0350 6.0350 6.1827 6.1827 6.8044 6.8044 7.2812 7.2812 11.1953 11.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1012 0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7952-0.1516 ( 6574 PWs) bands (ev): -65.1611 -65.1611 -37.2538 -37.2538 -36.3204 -36.3204 -36.2283 -36.2283 -9.8344 -9.8344 -9.7298 -9.7298 0.5912 0.5912 0.9159 0.9159 1.3859 1.3859 1.7720 1.7720 2.2008 2.2008 2.5990 2.5990 5.9665 5.9665 6.1002 6.1002 6.1849 6.1849 6.8400 6.8400 7.0628 7.0628 11.1210 11.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9797 0.9797 0.0875 0.0875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6413 0.0048 ( 6563 PWs) bands (ev): -65.1602 -65.1602 -37.2548 -37.2548 -36.3219 -36.3219 -36.2288 -36.2288 -9.7438 -9.7438 -9.6581 -9.6581 0.3283 0.3283 0.9999 0.9999 1.3634 1.3634 1.8471 1.8471 2.0596 2.0596 2.2344 2.2344 5.8571 5.8571 6.1766 6.1766 6.2465 6.2465 6.6804 6.6804 7.2232 7.2232 10.5900 10.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1494 0.1494 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6413 0.1659 ( 6566 PWs) bands (ev): -65.1603 -65.1603 -37.2548 -37.2548 -36.3219 -36.3219 -36.2288 -36.2288 -9.7443 -9.7443 -9.6563 -9.6563 0.3852 0.3852 0.9175 0.9175 1.1675 1.1675 1.7585 1.7585 2.2254 2.2254 2.3968 2.3968 5.8582 5.8582 6.1621 6.1621 6.2187 6.2187 6.6936 6.6936 7.4357 7.4357 10.8948 10.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3383 0.3383 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6413-0.3175 ( 6580 PWs) bands (ev): -65.1610 -65.1610 -37.2549 -37.2549 -36.3221 -36.3221 -36.2289 -36.2289 -9.7313 -9.7313 -9.6684 -9.6684 0.4170 0.4170 0.7588 0.7588 1.1849 1.1849 1.6309 1.6309 2.2700 2.2700 2.6410 2.6410 5.8596 5.8596 6.1325 6.1325 6.2048 6.2048 6.7769 6.7769 7.5488 7.5488 11.0555 11.0555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8181 0.8181 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.6413-0.1564 ( 6561 PWs) bands (ev): -65.1600 -65.1600 -37.2547 -37.2547 -36.3219 -36.3219 -36.2288 -36.2288 -9.7303 -9.7303 -9.6706 -9.6706 0.3616 0.3616 0.8278 0.8278 1.3074 1.3074 1.7805 1.7805 2.1031 2.1031 2.5011 2.5011 5.8641 5.8641 6.1480 6.1480 6.2290 6.2290 6.7587 6.7587 7.3252 7.3252 10.7630 10.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5896 0.5896 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4874-0.0000 ( 6564 PWs) bands (ev): -65.1603 -65.1603 -37.2550 -37.2550 -36.3225 -36.3225 -36.2286 -36.2286 -9.7858 -9.7858 -9.6247 -9.6247 0.2329 0.2329 0.9598 0.9598 1.4461 1.4461 2.0189 2.0189 2.1499 2.1499 2.3541 2.3541 5.7664 5.7664 6.1843 6.1843 6.2430 6.2430 6.5596 6.5596 7.5183 7.5183 10.5820 10.5820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0912 0.0912 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4874 0.1611 ( 6562 PWs) bands (ev): -65.1601 -65.1601 -37.2550 -37.2550 -36.3224 -36.3224 -36.2286 -36.2286 -9.7664 -9.7664 -9.6440 -9.6440 0.2282 0.2282 0.8057 0.8057 1.5349 1.5349 1.9540 1.9540 2.1616 2.1616 2.5264 2.5264 5.7807 5.7807 6.1439 6.1439 6.2363 6.2363 6.6238 6.6238 7.5377 7.5377 10.7424 10.7424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6601 0.6601 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4874-0.3222 ( 6570 PWs) bands (ev): -65.1604 -65.1604 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7367 -9.7367 -9.6735 -9.6735 0.2114 0.2114 0.7343 0.7343 1.5082 1.5082 1.8826 1.8826 2.3115 2.3115 2.6137 2.6137 5.7921 5.7921 6.1062 6.1062 6.2338 6.2338 6.6883 6.6883 7.5558 7.5558 10.6875 10.6875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9687 0.9687 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4874-0.1611 ( 6562 PWs) bands (ev): -65.1601 -65.1601 -37.2550 -37.2550 -36.3224 -36.3224 -36.2286 -36.2286 -9.7664 -9.7664 -9.6440 -9.6440 0.2282 0.2282 0.8057 0.8057 1.5349 1.5349 1.9540 1.9540 2.1616 2.1616 2.5264 2.5264 5.7807 5.7807 6.1439 6.1439 6.2363 6.2363 6.6238 6.6238 7.5377 7.5377 10.7424 10.7424 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6601 0.6601 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3335-0.0048 ( 6557 PWs) bands (ev): -65.1600 -65.1600 -37.2541 -37.2541 -36.3214 -36.3214 -36.2277 -36.2277 -9.9487 -9.9487 -9.6345 -9.6345 0.5576 0.5576 0.9924 0.9924 1.2841 1.2841 2.2503 2.2503 2.3294 2.3294 2.7633 2.7633 5.7378 5.7378 6.1039 6.1039 6.2480 6.2480 6.5253 6.5253 7.5559 7.5559 10.9423 10.9423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9736 0.9736 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3335 0.1564 ( 6558 PWs) bands (ev): -65.1601 -65.1601 -37.2541 -37.2541 -36.3214 -36.3214 -36.2277 -36.2277 -9.9143 -9.9143 -9.6717 -9.6717 0.5484 0.5484 0.7785 0.7785 1.6231 1.6231 2.2295 2.2295 2.3773 2.3773 2.6401 2.6401 5.7529 5.7529 6.0612 6.0612 6.2449 6.2449 6.6303 6.6303 7.4660 7.4660 10.7459 10.7459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9988 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3335-0.3270 ( 6556 PWs) bands (ev): -65.1600 -65.1600 -37.2541 -37.2541 -36.3215 -36.3215 -36.2277 -36.2277 -9.8579 -9.8579 -9.7310 -9.7310 0.4348 0.4348 0.7771 0.7771 1.7691 1.7691 2.2355 2.2355 2.4515 2.4515 2.6266 2.6266 5.7569 5.7569 6.0779 6.0779 6.2583 6.2583 6.6262 6.6262 7.2382 7.2382 10.5563 10.5563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3335-0.1659 ( 6554 PWs) bands (ev): -65.1598 -65.1598 -37.2541 -37.2541 -36.3214 -36.3214 -36.2277 -36.2277 -9.9112 -9.9112 -9.6749 -9.6749 0.4424 0.4424 0.9162 0.9162 1.5268 1.5268 2.2019 2.2019 2.3686 2.3686 2.8178 2.8178 5.7441 5.7441 6.1174 6.1174 6.2702 6.2702 6.5051 6.5051 7.3408 7.3408 10.5679 10.5679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9317 0.9317 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2694-0.0143 ( 6563 PWs) bands (ev): -65.1603 -65.1603 -37.2544 -37.2544 -36.3216 -36.3216 -36.2281 -36.2281 -9.8963 -9.8963 -9.6344 -9.6344 0.3523 0.3523 1.0216 1.0216 1.3684 1.3684 2.1546 2.1546 2.3258 2.3258 2.6487 2.6487 5.6081 5.6081 6.1130 6.1130 6.2480 6.2480 6.8057 6.8057 7.4474 7.4474 10.5212 10.5212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9495 0.9495 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2694 0.1468 ( 6569 PWs) bands (ev): -65.1607 -65.1607 -37.2544 -37.2544 -36.3217 -36.3217 -36.2282 -36.2282 -9.8708 -9.8708 -9.6613 -9.6613 0.3887 0.3887 0.7604 0.7604 1.6775 1.6775 2.1465 2.1465 2.4025 2.4025 2.4989 2.4989 5.6085 5.6085 6.1159 6.1159 6.2300 6.2300 6.7992 6.7992 7.5748 7.5748 10.1240 10.1240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9383 0.9383 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2694-0.3365 ( 6580 PWs) bands (ev): -65.1613 -65.1613 -37.2545 -37.2545 -36.3218 -36.3218 -36.2283 -36.2283 -9.8196 -9.8196 -9.7142 -9.7142 0.3078 0.3078 0.6763 0.6763 1.8768 1.8768 2.0807 2.0807 2.3332 2.3332 2.7497 2.7497 5.6158 5.6158 6.1258 6.1258 6.2508 6.2508 6.7114 6.7114 7.3443 7.3443 10.2979 10.2979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8808 0.8808 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.2694-0.1754 ( 6578 PWs) bands (ev): -65.1612 -65.1612 -37.2545 -37.2545 -36.3217 -36.3217 -36.2283 -36.2283 -9.8608 -9.8608 -9.6716 -9.6716 0.2567 0.2567 0.9030 0.9030 1.5780 1.5780 2.0619 2.0619 2.3738 2.3738 2.8508 2.8508 5.6154 5.6154 6.1218 6.1218 6.2761 6.2761 6.7080 6.7080 7.2519 7.2519 10.1333 10.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9081 0.9081 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1155-0.0191 ( 6570 PWs) bands (ev): -65.1610 -65.1610 -37.2534 -37.2534 -36.3200 -36.3200 -36.2276 -36.2276 -10.0176 -10.0176 -9.6693 -9.6693 0.7078 0.7078 1.0975 1.0975 1.4534 1.4534 1.8263 1.8263 2.4064 2.4064 2.8588 2.8588 5.8160 5.8160 6.0892 6.0892 6.1996 6.1996 6.7570 6.7570 7.1571 7.1571 11.0013 11.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9909 0.9909 0.0314 0.0314 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1155 0.1421 ( 6575 PWs) bands (ev): -65.1613 -65.1613 -37.2534 -37.2534 -36.3201 -36.3201 -36.2276 -36.2276 -9.9992 -9.9992 -9.6891 -9.6891 0.6332 0.6332 0.9725 0.9725 1.6355 1.6355 2.0038 2.0038 2.3443 2.3443 2.7728 2.7728 5.8185 5.8185 6.0352 6.0352 6.2086 6.2086 6.6857 6.6857 7.3394 7.3394 11.0019 11.0019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1155-0.3413 ( 6572 PWs) bands (ev): -65.1611 -65.1611 -37.2534 -37.2534 -36.3200 -36.3200 -36.2276 -36.2276 -9.9325 -9.9325 -9.7610 -9.7610 0.6380 0.6380 0.8726 0.8726 1.7615 1.7615 1.9627 1.9627 2.4482 2.4482 2.7786 2.7786 5.8088 5.8088 6.0711 6.0711 6.2215 6.2215 6.6357 6.6357 7.1690 7.1690 10.9821 10.9821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.1155-0.1802 ( 6561 PWs) bands (ev): -65.1605 -65.1605 -37.2533 -37.2533 -36.3199 -36.3199 -36.2275 -36.2275 -9.9627 -9.9627 -9.7294 -9.7294 0.6602 0.6602 1.0360 1.0360 1.6016 1.6016 1.8083 1.8083 2.4360 2.4360 2.9047 2.9047 5.8113 5.8113 6.1224 6.1224 6.2240 6.2240 6.7189 6.7189 6.9930 6.9930 10.6889 10.6889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9041 0.9041 0.0054 0.0054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0384-0.0238 ( 6571 PWs) bands (ev): -65.1613 -65.1613 -37.2525 -37.2525 -36.3185 -36.3185 -36.2272 -36.2272 -10.0706 -10.0706 -9.7179 -9.7179 0.5821 0.5821 1.2014 1.2014 1.5512 1.5512 1.9689 1.9689 2.4451 2.4451 2.8718 2.8718 5.7550 5.7550 6.0691 6.0691 6.2627 6.2627 6.7369 6.7369 7.2384 7.2384 11.1072 11.1072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0384 0.1373 ( 6558 PWs) bands (ev): -65.1605 -65.1605 -37.2524 -37.2524 -36.3185 -36.3185 -36.2270 -36.2270 -10.0697 -10.0697 -9.7171 -9.7171 0.3458 0.3458 1.1350 1.1350 1.7836 1.7836 1.9974 1.9974 2.4987 2.4987 3.0475 3.0475 5.6942 5.6942 6.0697 6.0697 6.2940 6.2940 6.6377 6.6377 7.2568 7.2568 10.7404 10.7404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0384-0.3461 ( 6549 PWs) bands (ev): -65.1600 -65.1600 -37.2523 -37.2523 -36.3184 -36.3184 -36.2269 -36.2269 -10.0039 -10.0039 -9.7892 -9.7892 0.4244 0.4244 0.9078 0.9078 1.8975 1.8975 2.2579 2.2579 2.4921 2.4921 2.8631 2.8631 5.7180 5.7180 6.0529 6.0529 6.2716 6.2716 6.6882 6.6882 7.2207 7.2207 10.9372 10.9373 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.0384-0.1849 ( 6563 PWs) bands (ev): -65.1608 -65.1608 -37.2524 -37.2524 -36.3184 -36.3184 -36.2271 -36.2271 -10.0050 -10.0050 -9.7899 -9.7899 0.6948 0.6948 0.9127 0.9127 1.7519 1.7519 2.1273 2.1273 2.4180 2.4180 2.7537 2.7537 5.7740 5.7740 6.0531 6.0531 6.2462 6.2462 6.7992 6.7992 7.2006 7.2006 10.9557 10.9557 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1923-0.0286 ( 6559 PWs) bands (ev): -65.1606 -65.1606 -37.2522 -37.2522 -36.3180 -36.3180 -36.2271 -36.2271 -10.0245 -10.0245 -9.7565 -9.7565 0.4500 0.4500 1.0522 1.0522 1.5450 1.5450 2.1470 2.1470 2.4657 2.4657 2.8292 2.8292 5.4821 5.4821 6.1397 6.1397 6.2986 6.2986 6.8321 6.8321 7.4828 7.4828 10.9952 10.9952 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7259 0.7259 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1923 0.1325 ( 6527 PWs) bands (ev): -65.1587 -65.1587 -37.2519 -37.2519 -36.3177 -36.3177 -36.2268 -36.2268 -10.0433 -10.0433 -9.7330 -9.7330 0.1659 0.1659 0.9238 0.9238 1.7793 1.7793 2.1138 2.1138 2.7459 2.7459 3.0751 3.0751 5.4511 5.4511 6.1430 6.1430 6.3231 6.3231 6.7436 6.7436 7.3762 7.3762 10.2950 10.2950 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6747 0.6747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1923-0.3508 ( 6535 PWs) bands (ev): -65.1592 -65.1592 -37.2520 -37.2520 -36.3178 -36.3178 -36.2269 -36.2269 -9.9967 -9.9967 -9.7829 -9.7829 0.1608 0.1608 0.7071 0.7071 2.0080 2.0080 2.3069 2.3069 2.6992 2.6992 3.0250 3.0250 5.4452 5.4452 6.1433 6.1433 6.2973 6.2973 6.8284 6.8284 7.3532 7.3532 10.2899 10.2899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6706 0.6706 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1923-0.1897 ( 6565 PWs) bands (ev): -65.1609 -65.1609 -37.2523 -37.2523 -36.3180 -36.3180 -36.2273 -36.2273 -9.9653 -9.9653 -9.8190 -9.8190 0.4238 0.4238 0.7836 0.7836 2.0007 2.0007 2.1406 2.1406 2.4293 2.4293 2.8132 2.8132 5.4787 5.4787 6.1414 6.1414 6.2769 6.2769 6.9193 6.9193 7.4618 7.4618 10.4204 10.4204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6999 0.6999 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8850 0.0048 ( 6557 PWs) bands (ev): -65.1603 -65.1603 -37.2528 -37.2528 -36.3187 -36.3187 -36.2277 -36.2277 -9.9011 -9.9011 -9.7671 -9.7671 0.4662 0.4662 1.0195 1.0195 1.6335 1.6335 1.9859 1.9859 2.1606 2.1606 2.4437 2.4437 5.7395 5.7395 6.1569 6.1569 6.2469 6.2469 6.8496 6.8496 7.2489 7.2489 11.2528 11.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4288 0.4288 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8850 0.1659 ( 6558 PWs) bands (ev): -65.1603 -65.1603 -37.2528 -37.2528 -36.3188 -36.3188 -36.2277 -36.2277 -9.9326 -9.9326 -9.7312 -9.7312 0.2450 0.2450 0.8322 0.8322 1.7961 1.7961 2.0276 2.0276 2.2922 2.2922 2.7464 2.7464 5.6812 5.6812 6.1574 6.1574 6.2523 6.2523 6.8310 6.8310 7.2624 7.2624 10.7173 10.7173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4185 0.4185 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8850-0.3175 ( 6561 PWs) bands (ev): -65.1604 -65.1604 -37.2528 -37.2528 -36.3187 -36.3187 -36.2278 -36.2278 -9.9172 -9.9172 -9.7458 -9.7458 0.1586 0.1586 0.6582 0.6582 1.8622 1.8622 2.1689 2.1689 2.4288 2.4288 2.8276 2.8276 5.6525 5.6525 6.1464 6.1464 6.2476 6.2476 6.9228 6.9228 7.2512 7.2512 10.5847 10.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6189 0.6189 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.8850-0.1564 ( 6568 PWs) bands (ev): -65.1609 -65.1609 -37.2529 -37.2529 -36.3188 -36.3188 -36.2279 -36.2279 -9.8748 -9.8748 -9.7925 -9.7925 0.3457 0.3457 0.7817 0.7817 1.8558 1.8558 2.0927 2.0927 2.2707 2.2707 2.5198 2.5198 5.7159 5.7159 6.1456 6.1456 6.2414 6.2414 6.9303 6.9303 7.2321 7.2321 10.7029 10.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6323 0.6323 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7311-0.0000 ( 6576 PWs) bands (ev): -65.1611 -65.1611 -37.2540 -37.2540 -36.3204 -36.3204 -36.2287 -36.2287 -9.7763 -9.7763 -9.7347 -9.7347 0.6363 0.6363 1.0069 1.0069 1.3407 1.3407 1.6957 1.6957 2.0332 2.0332 2.2726 2.2726 6.0016 6.0016 6.1472 6.1472 6.2115 6.2115 6.7522 6.7522 7.0293 7.0293 10.9644 10.9644 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6051 0.6051 0.0134 0.0134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7311 0.1611 ( 6568 PWs) bands (ev): -65.1606 -65.1606 -37.2539 -37.2539 -36.3204 -36.3204 -36.2286 -36.2286 -9.7960 -9.7960 -9.7128 -9.7128 0.5660 0.5660 0.8849 0.8849 1.2228 1.2228 1.7176 1.7176 2.2803 2.2803 2.3996 2.3996 5.9785 5.9785 6.1186 6.1186 6.1909 6.1909 6.8163 6.8163 7.1698 7.1698 11.2329 11.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9261 0.9261 0.0580 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7311-0.3222 ( 6560 PWs) bands (ev): -65.1600 -65.1600 -37.2538 -37.2538 -36.3202 -36.3202 -36.2285 -36.2285 -9.8084 -9.8084 -9.6983 -9.6983 0.4784 0.4784 0.7851 0.7851 1.2450 1.2450 1.6311 1.6311 2.4677 2.4677 2.5515 2.5515 5.9526 5.9526 6.1038 6.1038 6.1679 6.1679 6.8919 6.8919 7.3237 7.3237 11.1288 11.1288 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9737 0.9737 0.2505 0.2505 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.7311-0.1611 ( 6568 PWs) bands (ev): -65.1606 -65.1606 -37.2539 -37.2539 -36.3204 -36.3204 -36.2286 -36.2286 -9.7960 -9.7960 -9.7128 -9.7128 0.5660 0.5660 0.8849 0.8849 1.2228 1.2228 1.7176 1.7176 2.2803 2.2803 2.3996 2.3996 5.9785 5.9785 6.1186 6.1186 6.1909 6.1909 6.8163 6.8163 7.1698 7.1698 11.2329 11.2329 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9261 0.9261 0.0580 0.0580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5772-0.0048 ( 6563 PWs) bands (ev): -65.1602 -65.1602 -37.2548 -37.2548 -36.3219 -36.3219 -36.2288 -36.2288 -9.7438 -9.7438 -9.6581 -9.6581 0.3283 0.3283 0.9999 0.9999 1.3634 1.3634 1.8471 1.8471 2.0596 2.0596 2.2344 2.2344 5.8571 5.8571 6.1766 6.1766 6.2465 6.2465 6.6804 6.6804 7.2232 7.2232 10.5900 10.5900 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1494 0.1494 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5772 0.1564 ( 6561 PWs) bands (ev): -65.1600 -65.1600 -37.2547 -37.2547 -36.3219 -36.3219 -36.2288 -36.2288 -9.7303 -9.7303 -9.6706 -9.6706 0.3616 0.3616 0.8278 0.8278 1.3074 1.3074 1.7805 1.7805 2.1031 2.1031 2.5011 2.5011 5.8641 5.8641 6.1480 6.1480 6.2290 6.2290 6.7587 6.7587 7.3252 7.3252 10.7630 10.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5896 0.5896 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5772-0.3270 ( 6580 PWs) bands (ev): -65.1610 -65.1610 -37.2549 -37.2549 -36.3221 -36.3221 -36.2289 -36.2289 -9.7313 -9.7313 -9.6684 -9.6684 0.4170 0.4170 0.7588 0.7588 1.1849 1.1849 1.6309 1.6309 2.2700 2.2700 2.6410 2.6410 5.8596 5.8596 6.1325 6.1325 6.2048 6.2048 6.7769 6.7769 7.5488 7.5488 11.0555 11.0555 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8181 0.8181 0.0217 0.0217 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.5772-0.1659 ( 6566 PWs) bands (ev): -65.1603 -65.1603 -37.2548 -37.2548 -36.3219 -36.3219 -36.2288 -36.2288 -9.7443 -9.7443 -9.6563 -9.6563 0.3852 0.3852 0.9175 0.9175 1.1675 1.1675 1.7585 1.7585 2.2254 2.2254 2.3968 2.3968 5.8582 5.8582 6.1621 6.1621 6.2187 6.2187 6.6936 6.6936 7.4357 7.4357 10.8948 10.8948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3382 0.3382 0.0079 0.0079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4233-0.0095 ( 6572 PWs) bands (ev): -65.1608 -65.1608 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7815 -9.7815 -9.6289 -9.6289 0.1141 0.1141 0.9918 0.9918 1.5191 1.5191 2.0406 2.0406 2.2477 2.2477 2.3346 2.3346 5.6650 5.6650 6.1232 6.1232 6.2531 6.2531 6.7338 6.7338 7.5200 7.5200 10.4677 10.4677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8993 0.8993 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4233 0.1516 ( 6570 PWs) bands (ev): -65.1606 -65.1606 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7617 -9.7617 -9.6484 -9.6484 0.1272 0.1272 0.7569 0.7569 1.7571 1.7571 1.9703 1.9703 2.1563 2.1563 2.5329 2.5329 5.6765 5.6765 6.1032 6.1032 6.2477 6.2477 6.7911 6.7911 7.5595 7.5595 10.1607 10.1607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4233-0.3318 ( 6580 PWs) bands (ev): -65.1610 -65.1610 -37.2551 -37.2551 -36.3226 -36.3226 -36.2288 -36.2288 -9.7335 -9.7335 -9.6762 -9.6762 0.1127 0.1127 0.6555 0.6555 1.7183 1.7183 1.9506 1.9506 2.2685 2.2685 2.6776 2.6776 5.6689 5.6689 6.1168 6.1168 6.2433 6.2433 6.7412 6.7412 7.5657 7.5657 10.3509 10.3509 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9344 0.9344 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.4233-0.1707 ( 6567 PWs) bands (ev): -65.1604 -65.1604 -37.2550 -37.2550 -36.3224 -36.3224 -36.2287 -36.2287 -9.7636 -9.7636 -9.6464 -9.6464 0.0908 0.0908 0.8654 0.8654 1.5422 1.5422 2.0162 2.0162 2.2295 2.2295 2.5870 2.5870 5.6608 5.6608 6.1389 6.1389 6.2505 6.2505 6.6785 6.6785 7.5449 7.5449 10.2712 10.2712 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7377 0.7377 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3592 0.0191 ( 6568 PWs) bands (ev): -65.1606 -65.1606 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7768 -9.7768 -9.6332 -9.6332 0.0201 0.0201 0.9952 0.9952 1.5973 1.5973 2.0429 2.0429 2.3193 2.3193 2.3679 2.3679 5.5434 5.5434 6.1166 6.1166 6.2560 6.2560 6.8934 6.8934 7.5229 7.5229 10.3473 10.3473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9354 0.9354 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3592 0.1802 ( 6571 PWs) bands (ev): -65.1606 -65.1606 -37.2550 -37.2550 -36.3225 -36.3225 -36.2287 -36.2287 -9.7587 -9.7587 -9.6509 -9.6509 0.0134 0.0134 0.7923 0.7923 1.7430 1.7430 2.0322 2.0322 2.2319 2.2319 2.6159 2.6159 5.5511 5.5511 6.1157 6.1157 6.2548 6.2548 6.8458 6.8458 7.5648 7.5648 9.8407 9.8407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9393 0.9393 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3592-0.3032 ( 6578 PWs) bands (ev): -65.1610 -65.1610 -37.2551 -37.2551 -36.3226 -36.3226 -36.2288 -36.2288 -9.7300 -9.7300 -9.6792 -9.6792 0.0277 0.0277 0.5962 0.5962 1.9340 1.9340 2.0068 2.0068 2.1943 2.1943 2.7549 2.7549 5.5576 5.5576 6.1136 6.1136 6.2503 6.2503 6.7953 6.7953 7.5759 7.5759 10.1110 10.1112 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9475 0.9475 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5131 0.0143 ( 6562 PWs) bands (ev): -65.1603 -65.1603 -37.2546 -37.2546 -36.3217 -36.3217 -36.2285 -36.2285 -9.8153 -9.8153 -9.6403 -9.6403 0.2522 0.2522 1.0445 1.0445 1.4573 1.4573 1.9079 1.9079 2.1843 2.1843 2.4487 2.4487 5.7173 5.7173 6.1314 6.1314 6.2423 6.2423 6.8217 6.8217 7.3127 7.3127 10.5907 10.5907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8302 0.8302 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5131 0.1754 ( 6564 PWs) bands (ev): -65.1603 -65.1603 -37.2546 -37.2546 -36.3218 -36.3218 -36.2285 -36.2285 -9.8034 -9.8034 -9.6518 -9.6518 0.2925 0.2925 0.8389 0.8389 1.5003 1.5003 1.9422 1.9422 2.2976 2.2976 2.4375 2.4375 5.7155 5.7155 6.1323 6.1323 6.2157 6.2157 6.7564 6.7564 7.5556 7.5556 10.4167 10.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8201 0.8201 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5131-0.3080 ( 6579 PWs) bands (ev): -65.1611 -65.1611 -37.2547 -37.2547 -36.3219 -36.3219 -36.2287 -36.2287 -9.7666 -9.7666 -9.6888 -9.6888 0.2730 0.2730 0.6564 0.6564 1.6699 1.6699 1.8760 1.8760 2.2282 2.2282 2.7223 2.7223 5.7054 5.7054 6.1318 6.1318 6.2179 6.2179 6.7639 6.7639 7.4778 7.4778 10.5317 10.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8256 0.8256 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5131-0.1468 ( 6569 PWs) bands (ev): -65.1606 -65.1606 -37.2546 -37.2546 -36.3218 -36.3218 -36.2286 -36.2286 -9.7864 -9.7864 -9.6693 -9.6693 0.2115 0.2115 0.8483 0.8483 1.6388 1.6388 1.8411 1.8411 2.1793 2.1793 2.6929 2.6929 5.7112 5.7112 6.1320 6.1320 6.2467 6.2467 6.8286 6.8286 7.2520 7.2520 10.2252 10.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8241 0.8241 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6670 0.0095 ( 6564 PWs) bands (ev): -65.1605 -65.1605 -37.2537 -37.2537 -36.3203 -36.3203 -36.2282 -36.2282 -9.8770 -9.8770 -9.6863 -9.6863 0.6765 0.6765 1.0465 1.0465 1.4243 1.4243 1.6066 1.6066 2.0897 2.0897 2.5289 2.5289 5.9709 5.9709 6.1281 6.1281 6.1898 6.1898 6.7505 6.7505 7.0879 7.0879 11.0983 11.0983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8612 0.8612 0.0624 0.0624 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6670 0.1707 ( 6565 PWs) bands (ev): -65.1605 -65.1605 -37.2537 -37.2537 -36.3203 -36.3203 -36.2282 -36.2282 -9.8831 -9.8831 -9.6782 -9.6782 0.6014 0.6014 0.8586 0.8586 1.3942 1.3942 1.8053 1.8053 2.1749 2.1749 2.6061 2.6061 5.9588 5.9588 6.0700 6.0700 6.1822 6.1822 6.7261 6.7261 7.2948 7.2948 11.3994 11.3994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.1045 0.1045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6670-0.3127 ( 6564 PWs) bands (ev): -65.1603 -65.1603 -37.2537 -37.2537 -36.3203 -36.3203 -36.2282 -36.2282 -9.8454 -9.8454 -9.7168 -9.7168 0.5152 0.5152 0.7850 0.7850 1.4307 1.4307 1.7584 1.7584 2.4002 2.4002 2.6477 2.6477 5.9603 5.9603 6.0350 6.0350 6.1827 6.1827 6.8044 6.8044 7.2812 7.2812 11.1953 11.1953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1012 0.1012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6670-0.1516 ( 6574 PWs) bands (ev): -65.1611 -65.1611 -37.2538 -37.2538 -36.3204 -36.3204 -36.2283 -36.2283 -9.8344 -9.8344 -9.7298 -9.7298 0.5912 0.5912 0.9159 0.9159 1.3859 1.3859 1.7720 1.7720 2.2008 2.2008 2.5990 2.5990 5.9665 5.9665 6.1002 6.1002 6.1849 6.1849 6.8400 6.8400 7.0628 7.0628 11.1210 11.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9797 0.9797 0.0875 0.0875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8209 0.0048 ( 6557 PWs) bands (ev): -65.1603 -65.1603 -37.2528 -37.2528 -36.3187 -36.3187 -36.2277 -36.2277 -9.9011 -9.9011 -9.7671 -9.7671 0.4662 0.4662 1.0195 1.0195 1.6335 1.6335 1.9859 1.9859 2.1606 2.1606 2.4437 2.4437 5.7395 5.7395 6.1569 6.1569 6.2469 6.2469 6.8496 6.8496 7.2489 7.2489 11.2528 11.2528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4288 0.4288 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8209 0.1659 ( 6558 PWs) bands (ev): -65.1603 -65.1603 -37.2528 -37.2528 -36.3188 -36.3188 -36.2277 -36.2277 -9.9326 -9.9326 -9.7312 -9.7312 0.2450 0.2450 0.8322 0.8322 1.7961 1.7961 2.0276 2.0276 2.2922 2.2922 2.7464 2.7464 5.6812 5.6812 6.1574 6.1574 6.2523 6.2523 6.8310 6.8310 7.2624 7.2624 10.7173 10.7173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4185 0.4185 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8209-0.3175 ( 6561 PWs) bands (ev): -65.1604 -65.1604 -37.2528 -37.2528 -36.3187 -36.3187 -36.2278 -36.2278 -9.9172 -9.9172 -9.7458 -9.7458 0.1586 0.1586 0.6582 0.6582 1.8622 1.8622 2.1689 2.1689 2.4288 2.4288 2.8276 2.8276 5.6525 5.6525 6.1464 6.1464 6.2477 6.2477 6.9228 6.9228 7.2512 7.2512 10.5847 10.5847 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6189 0.6189 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8209-0.1564 ( 6568 PWs) bands (ev): -65.1609 -65.1609 -37.2529 -37.2529 -36.3188 -36.3188 -36.2279 -36.2279 -9.8748 -9.8748 -9.7925 -9.7925 0.3457 0.3457 0.7817 0.7817 1.8558 1.8558 2.0927 2.0927 2.2707 2.2707 2.5198 2.5198 5.7159 5.7159 6.1456 6.1456 6.2414 6.2414 6.9303 6.9303 7.2321 7.2321 10.7029 10.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6324 0.6324 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2565 0.0381 ( 6558 PWs) bands (ev): -65.1604 -65.1604 -37.2524 -37.2524 -36.3182 -36.3182 -36.2275 -36.2275 -9.8860 -9.8860 -9.8249 -9.8249 0.3258 0.3258 0.9522 0.9522 1.8323 1.8323 1.9690 1.9690 2.2098 2.2098 2.6957 2.6957 5.4642 5.4642 6.1722 6.1722 6.2860 6.2860 6.9120 6.9120 7.5076 7.5076 11.0433 11.0433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1953 0.1953 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2565 0.1992 ( 6561 PWs) bands (ev): -65.1605 -65.1605 -37.2525 -37.2525 -36.3181 -36.3181 -36.2276 -36.2276 -9.9232 -9.9232 -9.7838 -9.7838 0.1383 0.1383 0.7183 0.7183 1.9416 1.9416 2.1882 2.1882 2.4332 2.4332 2.8265 2.8265 5.4435 5.4435 6.1687 6.1687 6.2883 6.2883 6.9456 6.9456 7.4285 7.4285 10.2549 10.2549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2397 0.2397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.2565-0.2841 ( 6576 PWs) bands (ev): -65.1614 -65.1614 -37.2526 -37.2526 -36.3182 -36.3182 -36.2279 -36.2279 -9.9454 -9.9454 -9.7577 -9.7577 -0.0110 -0.0110 0.5531 0.5531 1.9868 1.9868 2.3008 2.3008 2.6784 2.6784 3.0214 3.0214 5.4126 5.4126 6.1645 6.1645 6.2924 6.2924 6.9689 6.9689 7.3467 7.3467 10.1205 10.1205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2999 0.2999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1530 ev ! total energy = -230.92474818 Ry Harris-Foulkes estimate = -230.92474819 Ry estimated scf accuracy < 2.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -158.09660453 Ry hartree contribution = 86.51448214 Ry xc contribution = -37.05982608 Ry ewald contribution = -122.28217081 Ry smearing contrib. (-TS) = -0.00062890 Ry convergence has been achieved in 13 iterations Writing output data file CrBr2.save init_run : 2.84s CPU 3.22s WALL ( 1 calls) electrons : 112.81s CPU 126.42s WALL ( 1 calls) Called by init_run: wfcinit : 2.69s CPU 2.87s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 97.22s CPU 109.67s WALL ( 13 calls) sum_band : 15.33s CPU 15.60s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 0.17s CPU 0.18s WALL ( 14 calls) mix_rho : 0.04s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.40s WALL ( 3564 calls) cegterg : 92.61s CPU 93.95s WALL ( 1716 calls) Called by sum_band: sum_band:bec : 0.28s CPU 0.26s WALL ( 1716 calls) addusdens : 0.05s CPU 0.05s WALL ( 13 calls) Called by *egterg: h_psi : 68.90s CPU 69.96s WALL ( 5534 calls) s_psi : 1.12s CPU 1.11s WALL ( 5534 calls) g_psi : 0.19s CPU 0.19s WALL ( 3686 calls) cdiaghg : 15.99s CPU 16.19s WALL ( 5402 calls) cegterg:over : 2.29s CPU 2.31s WALL ( 3686 calls) cegterg:upda : 2.13s CPU 2.17s WALL ( 3686 calls) cegterg:last : 1.02s CPU 0.99s WALL ( 1716 calls) cdiaghg:chol : 1.05s CPU 0.99s WALL ( 5402 calls) cdiaghg:inve : 0.33s CPU 0.32s WALL ( 5402 calls) cdiaghg:para : 0.96s CPU 1.06s WALL ( 10804 calls) Called by h_psi: h_psi:vloc : 64.12s CPU 65.31s WALL ( 5534 calls) h_psi:vnl : 4.54s CPU 4.41s WALL ( 5534 calls) add_vuspsi : 2.25s CPU 2.04s WALL ( 5534 calls) General routines calbec : 2.97s CPU 3.10s WALL ( 7250 calls) fft : 0.04s CPU 0.06s WALL ( 262 calls) fftw : 73.90s CPU 75.16s WALL ( 711320 calls) Parallel routines fft_scatter : 24.69s CPU 25.17s WALL ( 711582 calls) PWSCF : 2m 1.50s CPU 2m31.81s WALL This run was terminated on: 15:48:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=