Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:52 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 12 1268 1268 195 Max 44 44 13 1273 1273 197 Sum 1575 1575 453 45739 45739 7031 bravais-lattice index = 14 lattice parameter (alat) = 6.9941 a.u. unit-cell volume = 323.3966 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.994096 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.202620 celldm(5)= 0.202620 celldm(6)= 0.202620 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.202620 0.979258 0.000000 ) a(3) = ( 0.202620 0.164987 0.965259 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.206911 -0.174546 ) b(2) = ( 0.000000 1.021182 -0.174546 ) b(3) = ( 0.000000 0.000000 1.035992 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) N 5.00 14.00670 N( 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= 172 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1479988), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2959976), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4439964), wk = 0.0058309 k( 5) = ( 0.0000000 0.1458831 -0.0249351), wk = 0.0058309 k( 6) = ( 0.0000000 0.1458831 0.1230637), wk = 0.0058309 k( 7) = ( 0.0000000 0.1458831 0.2710625), wk = 0.0058309 k( 8) = ( 0.0000000 0.1458831 0.4190613), wk = 0.0058309 k( 9) = ( 0.0000000 0.1458831 -0.4689315), wk = 0.0058309 k( 10) = ( 0.0000000 0.1458831 -0.3209327), wk = 0.0058309 k( 11) = ( 0.0000000 0.1458831 -0.1729339), wk = 0.0058309 k( 12) = ( 0.0000000 0.2917662 -0.0498702), wk = 0.0058309 k( 13) = ( 0.0000000 0.2917662 0.0981286), wk = 0.0058309 k( 14) = ( 0.0000000 0.2917662 0.2461274), wk = 0.0058309 k( 15) = ( 0.0000000 0.2917662 0.3941262), wk = 0.0058309 k( 16) = ( 0.0000000 0.2917662 -0.4938666), wk = 0.0058309 k( 17) = ( 0.0000000 0.2917662 -0.3458678), wk = 0.0058309 k( 18) = ( 0.0000000 0.2917662 -0.1978690), wk = 0.0058309 k( 19) = ( 0.0000000 0.4376494 -0.0748053), wk = 0.0058309 k( 20) = ( 0.0000000 0.4376494 0.0731935), wk = 0.0058309 k( 21) = ( 0.0000000 0.4376494 0.2211923), wk = 0.0058309 k( 22) = ( 0.0000000 0.4376494 0.3691911), wk = 0.0058309 k( 23) = ( 0.0000000 0.4376494 -0.5188017), wk = 0.0058309 k( 24) = ( 0.0000000 0.4376494 -0.3708029), wk = 0.0058309 k( 25) = ( 0.0000000 0.4376494 -0.2228041), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0295588 -0.0249351), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0295588 0.1230637), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0295588 0.2710625), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0295588 0.4190613), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0295588 -0.4689315), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0295588 -0.3209327), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0295588 -0.1729339), wk = 0.0058309 k( 33) = ( 0.1428571 0.1163243 -0.0498702), wk = 0.0058309 k( 34) = ( 0.1428571 0.1163243 0.0981286), wk = 0.0058309 k( 35) = ( 0.1428571 0.1163243 0.2461274), wk = 0.0058309 k( 36) = ( 0.1428571 0.1163243 0.3941262), wk = 0.0058309 k( 37) = ( 0.1428571 0.1163243 -0.4938666), wk = 0.0058309 k( 38) = ( 0.1428571 0.1163243 -0.3458678), wk = 0.0058309 k( 39) = ( 0.1428571 0.1163243 -0.1978690), wk = 0.0058309 k( 40) = ( 0.1428571 0.2622075 -0.0748053), wk = 0.0058309 k( 41) = ( 0.1428571 0.2622075 0.0731935), wk = 0.0058309 k( 42) = ( 0.1428571 0.2622075 0.2211923), wk = 0.0058309 k( 43) = ( 0.1428571 0.2622075 0.3691911), wk = 0.0058309 k( 44) = ( 0.1428571 0.2622075 -0.5188017), wk = 0.0058309 k( 45) = ( 0.1428571 0.2622075 -0.3708029), wk = 0.0058309 k( 46) = ( 0.1428571 0.2622075 -0.2228041), wk = 0.0058309 k( 47) = ( 0.1428571 0.4080906 -0.0997404), wk = 0.0058309 k( 48) = ( 0.1428571 0.4080906 0.0482584), wk = 0.0058309 k( 49) = ( 0.1428571 0.4080906 0.1962572), wk = 0.0058309 k( 50) = ( 0.1428571 0.4080906 0.3442560), wk = 0.0058309 k( 51) = ( 0.1428571 0.4080906 -0.5437368), wk = 0.0058309 k( 52) = ( 0.1428571 0.4080906 -0.3957380), wk = 0.0058309 k( 53) = ( 0.1428571 0.4080906 -0.2477392), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4672081 0.0498702), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4672081 0.1978690), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4672081 0.3458678), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4672081 0.4938666), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4672081 -0.3941262), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4672081 -0.2461274), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4672081 -0.0981286), wk = 0.0058309 k( 61) = ( 0.1428571 -0.3213250 0.0249351), wk = 0.0058309 k( 62) = ( 0.1428571 -0.3213250 0.1729339), wk = 0.0058309 k( 63) = ( 0.1428571 -0.3213250 0.3209327), wk = 0.0058309 k( 64) = ( 0.1428571 -0.3213250 0.4689315), wk = 0.0058309 k( 65) = ( 0.1428571 -0.3213250 -0.4190613), wk = 0.0058309 k( 66) = ( 0.1428571 -0.3213250 -0.2710625), wk = 0.0058309 k( 67) = ( 0.1428571 -0.3213250 -0.1230637), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1754419 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1754419 0.1479988), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1754419 0.2959976), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1754419 0.4439964), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1754419 -0.4439964), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1754419 -0.2959976), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1754419 -0.1479988), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0591175 -0.0498702), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0591175 0.0981286), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0591175 0.2461274), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0591175 0.3941262), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0591175 -0.4938666), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0591175 -0.3458678), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0591175 -0.1978690), wk = 0.0058309 k( 82) = ( 0.2857143 0.0867656 -0.0748053), wk = 0.0058309 k( 83) = ( 0.2857143 0.0867656 0.0731935), wk = 0.0058309 k( 84) = ( 0.2857143 0.0867656 0.2211923), wk = 0.0058309 k( 85) = ( 0.2857143 0.0867656 0.3691911), wk = 0.0058309 k( 86) = ( 0.2857143 0.0867656 -0.5188017), wk = 0.0058309 k( 87) = ( 0.2857143 0.0867656 -0.3708029), wk = 0.0058309 k( 88) = ( 0.2857143 0.0867656 -0.2228041), wk = 0.0058309 k( 89) = ( 0.2857143 0.2326487 -0.0997404), wk = 0.0058309 k( 90) = ( 0.2857143 0.2326487 0.0482584), wk = 0.0058309 k( 91) = ( 0.2857143 0.2326487 0.1962572), wk = 0.0058309 k( 92) = ( 0.2857143 0.2326487 0.3442560), wk = 0.0058309 k( 93) = ( 0.2857143 0.2326487 -0.5437368), wk = 0.0058309 k( 94) = ( 0.2857143 0.2326487 -0.3957380), wk = 0.0058309 k( 95) = ( 0.2857143 0.2326487 -0.2477392), wk = 0.0058309 k( 96) = ( 0.2857143 0.3785318 -0.1246755), wk = 0.0058309 k( 97) = ( 0.2857143 0.3785318 0.0233233), wk = 0.0058309 k( 98) = ( 0.2857143 0.3785318 0.1713220), wk = 0.0058309 k( 99) = ( 0.2857143 0.3785318 0.3193208), wk = 0.0058309 k( 100) = ( 0.2857143 0.3785318 -0.5686719), wk = 0.0058309 k( 101) = ( 0.2857143 0.3785318 -0.4206731), wk = 0.0058309 k( 102) = ( 0.2857143 0.3785318 -0.2726743), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4967669 0.0249351), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4967669 0.1729339), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4967669 0.3209327), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4967669 0.4689315), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4967669 -0.4190613), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4967669 -0.2710625), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4967669 -0.1230637), wk = 0.0058309 k( 110) = ( 0.2857143 -0.3508838 -0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.3508838 0.1479988), wk = 0.0058309 k( 112) = ( 0.2857143 -0.3508838 0.2959976), wk = 0.0058309 k( 113) = ( 0.2857143 -0.3508838 0.4439964), wk = 0.0058309 k( 114) = ( 0.2857143 -0.3508838 -0.4439964), wk = 0.0058309 k( 115) = ( 0.2857143 -0.3508838 -0.2959976), wk = 0.0058309 k( 116) = ( 0.2857143 -0.3508838 -0.1479988), wk = 0.0058309 k( 117) = ( 0.2857143 -0.2050007 -0.0249351), wk = 0.0058309 k( 118) = ( 0.2857143 -0.2050007 0.1230637), wk = 0.0058309 k( 119) = ( 0.2857143 -0.2050007 0.2710625), wk = 0.0058309 k( 120) = ( 0.2857143 -0.2050007 0.4190613), wk = 0.0058309 k( 121) = ( 0.2857143 -0.2050007 -0.4689315), wk = 0.0058309 k( 122) = ( 0.2857143 -0.2050007 -0.3209327), wk = 0.0058309 k( 123) = ( 0.2857143 -0.2050007 -0.1729339), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0886763 -0.0748053), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0886763 0.0731935), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0886763 0.2211923), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0886763 0.3691911), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0886763 -0.5188017), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0886763 -0.3708029), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0886763 -0.2228041), wk = 0.0058309 k( 131) = ( 0.4285714 0.0572068 -0.0997404), wk = 0.0058309 k( 132) = ( 0.4285714 0.0572068 0.0482584), wk = 0.0058309 k( 133) = ( 0.4285714 0.0572068 0.1962572), wk = 0.0058309 k( 134) = ( 0.4285714 0.0572068 0.3442560), wk = 0.0058309 k( 135) = ( 0.4285714 0.0572068 -0.5437368), wk = 0.0058309 k( 136) = ( 0.4285714 0.0572068 -0.3957380), wk = 0.0058309 k( 137) = ( 0.4285714 0.0572068 -0.2477392), wk = 0.0058309 k( 138) = ( 0.4285714 0.2030899 -0.1246755), wk = 0.0058309 k( 139) = ( 0.4285714 0.2030899 0.0233233), wk = 0.0058309 k( 140) = ( 0.4285714 0.2030899 0.1713220), wk = 0.0058309 k( 141) = ( 0.4285714 0.2030899 0.3193208), wk = 0.0058309 k( 142) = ( 0.4285714 0.2030899 -0.5686719), wk = 0.0058309 k( 143) = ( 0.4285714 0.2030899 -0.4206731), wk = 0.0058309 k( 144) = ( 0.4285714 0.2030899 -0.2726743), wk = 0.0058309 k( 145) = ( 0.4285714 0.3489730 -0.1496107), wk = 0.0058309 k( 146) = ( 0.4285714 0.3489730 -0.0016119), wk = 0.0058309 k( 147) = ( 0.4285714 0.3489730 0.1463869), wk = 0.0058309 k( 148) = ( 0.4285714 0.3489730 0.2943857), wk = 0.0058309 k( 149) = ( 0.4285714 0.3489730 -0.5936070), wk = 0.0058309 k( 150) = ( 0.4285714 0.3489730 -0.4456082), wk = 0.0058309 k( 151) = ( 0.4285714 0.3489730 -0.2976095), wk = 0.0058309 k( 152) = ( 0.4285714 -0.5263257 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.5263257 0.1479988), wk = 0.0058309 k( 154) = ( 0.4285714 -0.5263257 0.2959976), wk = 0.0058309 k( 155) = ( 0.4285714 -0.5263257 0.4439964), wk = 0.0058309 k( 156) = ( 0.4285714 -0.5263257 -0.4439964), wk = 0.0058309 k( 157) = ( 0.4285714 -0.5263257 -0.2959976), wk = 0.0058309 k( 158) = ( 0.4285714 -0.5263257 -0.1479988), wk = 0.0058309 k( 159) = ( 0.4285714 -0.3804426 -0.0249351), wk = 0.0058309 k( 160) = ( 0.4285714 -0.3804426 0.1230637), wk = 0.0058309 k( 161) = ( 0.4285714 -0.3804426 0.2710625), wk = 0.0058309 k( 162) = ( 0.4285714 -0.3804426 0.4190613), wk = 0.0058309 k( 163) = ( 0.4285714 -0.3804426 -0.4689315), wk = 0.0058309 k( 164) = ( 0.4285714 -0.3804426 -0.3209327), wk = 0.0058309 k( 165) = ( 0.4285714 -0.3804426 -0.1729339), wk = 0.0058309 k( 166) = ( 0.4285714 -0.2345594 -0.0498702), wk = 0.0058309 k( 167) = ( 0.4285714 -0.2345594 0.0981286), wk = 0.0058309 k( 168) = ( 0.4285714 -0.2345594 0.2461274), wk = 0.0058309 k( 169) = ( 0.4285714 -0.2345594 0.3941262), wk = 0.0058309 k( 170) = ( 0.4285714 -0.2345594 -0.4938666), wk = 0.0058309 k( 171) = ( 0.4285714 -0.2345594 -0.3458678), wk = 0.0058309 k( 172) = ( 0.4285714 -0.2345594 -0.1978690), wk = 0.0058309 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0058309 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0058309 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0058309 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0058309 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0058309 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0058309 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0058309 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0058309 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0058309 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0058309 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0058309 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0058309 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0058309 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0058309 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0058309 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0058309 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0058309 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0058309 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0058309 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0058309 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0058309 k( 26) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0058309 k( 27) = ( 0.1428571 -0.0000000 0.1428571), wk = 0.0058309 k( 28) = ( 0.1428571 -0.0000000 0.2857143), wk = 0.0058309 k( 29) = ( 0.1428571 -0.0000000 0.4285714), wk = 0.0058309 k( 30) = ( 0.1428571 -0.0000000 -0.4285714), wk = 0.0058309 k( 31) = ( 0.1428571 -0.0000000 -0.2857143), wk = 0.0058309 k( 32) = ( 0.1428571 -0.0000000 -0.1428571), wk = 0.0058309 k( 33) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0058309 k( 34) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0058309 k( 35) = ( 0.1428571 0.1428571 0.2857143), wk = 0.0058309 k( 36) = ( 0.1428571 0.1428571 0.4285714), wk = 0.0058309 k( 37) = ( 0.1428571 0.1428571 -0.4285714), wk = 0.0058309 k( 38) = ( 0.1428571 0.1428571 -0.2857143), wk = 0.0058309 k( 39) = ( 0.1428571 0.1428571 -0.1428571), wk = 0.0058309 k( 40) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0058309 k( 41) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0058309 k( 42) = ( 0.1428571 0.2857143 0.2857143), wk = 0.0058309 k( 43) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0058309 k( 44) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0058309 k( 45) = ( 0.1428571 0.2857143 -0.2857143), wk = 0.0058309 k( 46) = ( 0.1428571 0.2857143 -0.1428571), wk = 0.0058309 k( 47) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0058309 k( 48) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0058309 k( 49) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0058309 k( 50) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0058309 k( 51) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0058309 k( 52) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0058309 k( 53) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0058309 k( 54) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0058309 k( 55) = ( 0.1428571 -0.4285714 0.1428571), wk = 0.0058309 k( 56) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0058309 k( 57) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0058309 k( 58) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0058309 k( 59) = ( 0.1428571 -0.4285714 -0.2857143), wk = 0.0058309 k( 60) = ( 0.1428571 -0.4285714 -0.1428571), wk = 0.0058309 k( 61) = ( 0.1428571 -0.2857143 0.0000000), wk = 0.0058309 k( 62) = ( 0.1428571 -0.2857143 0.1428571), wk = 0.0058309 k( 63) = ( 0.1428571 -0.2857143 0.2857143), wk = 0.0058309 k( 64) = ( 0.1428571 -0.2857143 0.4285714), wk = 0.0058309 k( 65) = ( 0.1428571 -0.2857143 -0.4285714), wk = 0.0058309 k( 66) = ( 0.1428571 -0.2857143 -0.2857143), wk = 0.0058309 k( 67) = ( 0.1428571 -0.2857143 -0.1428571), wk = 0.0058309 k( 68) = ( 0.1428571 -0.1428571 0.0000000), wk = 0.0058309 k( 69) = ( 0.1428571 -0.1428571 0.1428571), wk = 0.0058309 k( 70) = ( 0.1428571 -0.1428571 0.2857143), wk = 0.0058309 k( 71) = ( 0.1428571 -0.1428571 0.4285714), wk = 0.0058309 k( 72) = ( 0.1428571 -0.1428571 -0.4285714), wk = 0.0058309 k( 73) = ( 0.1428571 -0.1428571 -0.2857143), wk = 0.0058309 k( 74) = ( 0.1428571 -0.1428571 -0.1428571), wk = 0.0058309 k( 75) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0058309 k( 76) = ( 0.2857143 -0.0000000 0.1428571), wk = 0.0058309 k( 77) = ( 0.2857143 -0.0000000 0.2857143), wk = 0.0058309 k( 78) = ( 0.2857143 -0.0000000 0.4285714), wk = 0.0058309 k( 79) = ( 0.2857143 -0.0000000 -0.4285714), wk = 0.0058309 k( 80) = ( 0.2857143 -0.0000000 -0.2857143), wk = 0.0058309 k( 81) = ( 0.2857143 -0.0000000 -0.1428571), wk = 0.0058309 k( 82) = ( 0.2857143 0.1428571 -0.0000000), wk = 0.0058309 k( 83) = ( 0.2857143 0.1428571 0.1428571), wk = 0.0058309 k( 84) = ( 0.2857143 0.1428571 0.2857143), wk = 0.0058309 k( 85) = ( 0.2857143 0.1428571 0.4285714), wk = 0.0058309 k( 86) = ( 0.2857143 0.1428571 -0.4285714), wk = 0.0058309 k( 87) = ( 0.2857143 0.1428571 -0.2857143), wk = 0.0058309 k( 88) = ( 0.2857143 0.1428571 -0.1428571), wk = 0.0058309 k( 89) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0058309 k( 90) = ( 0.2857143 0.2857143 0.1428571), wk = 0.0058309 k( 91) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0058309 k( 92) = ( 0.2857143 0.2857143 0.4285714), wk = 0.0058309 k( 93) = ( 0.2857143 0.2857143 -0.4285714), wk = 0.0058309 k( 94) = ( 0.2857143 0.2857143 -0.2857143), wk = 0.0058309 k( 95) = ( 0.2857143 0.2857143 -0.1428571), wk = 0.0058309 k( 96) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0058309 k( 97) = ( 0.2857143 0.4285714 0.1428571), wk = 0.0058309 k( 98) = ( 0.2857143 0.4285714 0.2857143), wk = 0.0058309 k( 99) = ( 0.2857143 0.4285714 0.4285714), wk = 0.0058309 k( 100) = ( 0.2857143 0.4285714 -0.4285714), wk = 0.0058309 k( 101) = ( 0.2857143 0.4285714 -0.2857143), wk = 0.0058309 k( 102) = ( 0.2857143 0.4285714 -0.1428571), wk = 0.0058309 k( 103) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0058309 k( 104) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0058309 k( 105) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0058309 k( 106) = ( 0.2857143 -0.4285714 0.4285714), wk = 0.0058309 k( 107) = ( 0.2857143 -0.4285714 -0.4285714), wk = 0.0058309 k( 108) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0058309 k( 109) = ( 0.2857143 -0.4285714 -0.1428571), wk = 0.0058309 k( 110) = ( 0.2857143 -0.2857143 0.0000000), wk = 0.0058309 k( 111) = ( 0.2857143 -0.2857143 0.1428571), wk = 0.0058309 k( 112) = ( 0.2857143 -0.2857143 0.2857143), wk = 0.0058309 k( 113) = ( 0.2857143 -0.2857143 0.4285714), wk = 0.0058309 k( 114) = ( 0.2857143 -0.2857143 -0.4285714), wk = 0.0058309 k( 115) = ( 0.2857143 -0.2857143 -0.2857143), wk = 0.0058309 k( 116) = ( 0.2857143 -0.2857143 -0.1428571), wk = 0.0058309 k( 117) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0058309 k( 118) = ( 0.2857143 -0.1428571 0.1428571), wk = 0.0058309 k( 119) = ( 0.2857143 -0.1428571 0.2857143), wk = 0.0058309 k( 120) = ( 0.2857143 -0.1428571 0.4285714), wk = 0.0058309 k( 121) = ( 0.2857143 -0.1428571 -0.4285714), wk = 0.0058309 k( 122) = ( 0.2857143 -0.1428571 -0.2857143), wk = 0.0058309 k( 123) = ( 0.2857143 -0.1428571 -0.1428571), wk = 0.0058309 k( 124) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0058309 k( 125) = ( 0.4285714 -0.0000000 0.1428571), wk = 0.0058309 k( 126) = ( 0.4285714 -0.0000000 0.2857143), wk = 0.0058309 k( 127) = ( 0.4285714 -0.0000000 0.4285714), wk = 0.0058309 k( 128) = ( 0.4285714 -0.0000000 -0.4285714), wk = 0.0058309 k( 129) = ( 0.4285714 -0.0000000 -0.2857143), wk = 0.0058309 k( 130) = ( 0.4285714 -0.0000000 -0.1428571), wk = 0.0058309 k( 131) = ( 0.4285714 0.1428571 -0.0000000), wk = 0.0058309 k( 132) = ( 0.4285714 0.1428571 0.1428571), wk = 0.0058309 k( 133) = ( 0.4285714 0.1428571 0.2857143), wk = 0.0058309 k( 134) = ( 0.4285714 0.1428571 0.4285714), wk = 0.0058309 k( 135) = ( 0.4285714 0.1428571 -0.4285714), wk = 0.0058309 k( 136) = ( 0.4285714 0.1428571 -0.2857143), wk = 0.0058309 k( 137) = ( 0.4285714 0.1428571 -0.1428571), wk = 0.0058309 k( 138) = ( 0.4285714 0.2857143 -0.0000000), wk = 0.0058309 k( 139) = ( 0.4285714 0.2857143 0.1428571), wk = 0.0058309 k( 140) = ( 0.4285714 0.2857143 0.2857143), wk = 0.0058309 k( 141) = ( 0.4285714 0.2857143 0.4285714), wk = 0.0058309 k( 142) = ( 0.4285714 0.2857143 -0.4285714), wk = 0.0058309 k( 143) = ( 0.4285714 0.2857143 -0.2857143), wk = 0.0058309 k( 144) = ( 0.4285714 0.2857143 -0.1428571), wk = 0.0058309 k( 145) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0058309 k( 146) = ( 0.4285714 0.4285714 0.1428571), wk = 0.0058309 k( 147) = ( 0.4285714 0.4285714 0.2857143), wk = 0.0058309 k( 148) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0058309 k( 149) = ( 0.4285714 0.4285714 -0.4285714), wk = 0.0058309 k( 150) = ( 0.4285714 0.4285714 -0.2857143), wk = 0.0058309 k( 151) = ( 0.4285714 0.4285714 -0.1428571), wk = 0.0058309 k( 152) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0058309 k( 153) = ( 0.4285714 -0.4285714 0.1428571), wk = 0.0058309 k( 154) = ( 0.4285714 -0.4285714 0.2857143), wk = 0.0058309 k( 155) = ( 0.4285714 -0.4285714 0.4285714), wk = 0.0058309 k( 156) = ( 0.4285714 -0.4285714 -0.4285714), wk = 0.0058309 k( 157) = ( 0.4285714 -0.4285714 -0.2857143), wk = 0.0058309 k( 158) = ( 0.4285714 -0.4285714 -0.1428571), wk = 0.0058309 k( 159) = ( 0.4285714 -0.2857143 0.0000000), wk = 0.0058309 k( 160) = ( 0.4285714 -0.2857143 0.1428571), wk = 0.0058309 k( 161) = ( 0.4285714 -0.2857143 0.2857143), wk = 0.0058309 k( 162) = ( 0.4285714 -0.2857143 0.4285714), wk = 0.0058309 k( 163) = ( 0.4285714 -0.2857143 -0.4285714), wk = 0.0058309 k( 164) = ( 0.4285714 -0.2857143 -0.2857143), wk = 0.0058309 k( 165) = ( 0.4285714 -0.2857143 -0.1428571), wk = 0.0058309 k( 166) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0058309 k( 167) = ( 0.4285714 -0.1428571 0.1428571), wk = 0.0058309 k( 168) = ( 0.4285714 -0.1428571 0.2857143), wk = 0.0058309 k( 169) = ( 0.4285714 -0.1428571 0.4285714), wk = 0.0058309 k( 170) = ( 0.4285714 -0.1428571 -0.4285714), wk = 0.0058309 k( 171) = ( 0.4285714 -0.1428571 -0.2857143), wk = 0.0058309 k( 172) = ( 0.4285714 -0.1428571 -0.1428571), wk = 0.0058309 Dense grid: 45739 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 326, 34) NL pseudopotentials 0.17 Mb ( 163, 70) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.01 Mb ( 1051) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 326, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.07 Mb ( 70, 2, 34) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 25.99538, renormalised to 26.00000 Starting wfc are 42 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 40.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 14.1 secs total energy = -129.38679694 Ry Harris-Foulkes estimate = -131.82376929 Ry estimated scf accuracy < 2.99158209 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 29.0 secs total energy = -130.96876650 Ry Harris-Foulkes estimate = -137.27953000 Ry estimated scf accuracy < 20.21074862 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 41.4 secs total energy = -131.39473019 Ry Harris-Foulkes estimate = -131.82881395 Ry estimated scf accuracy < 4.08601980 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 50.4 secs total energy = -131.49842222 Ry Harris-Foulkes estimate = -131.50110854 Ry estimated scf accuracy < 0.79488886 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-03, avg # of iterations = 1.8 total cpu time spent up to now is 60.1 secs total energy = -131.51671082 Ry Harris-Foulkes estimate = -131.53322366 Ry estimated scf accuracy < 0.94848332 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-03, avg # of iterations = 1.2 total cpu time spent up to now is 69.3 secs total energy = -131.45685261 Ry Harris-Foulkes estimate = -131.54551605 Ry estimated scf accuracy < 1.03792430 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-03, avg # of iterations = 1.0 total cpu time spent up to now is 78.5 secs total energy = -131.49224064 Ry Harris-Foulkes estimate = -131.49748133 Ry estimated scf accuracy < 0.03313682 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 3.2 total cpu time spent up to now is 90.7 secs total energy = -131.50197965 Ry Harris-Foulkes estimate = -131.50409681 Ry estimated scf accuracy < 0.06161106 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.1 total cpu time spent up to now is 99.7 secs total energy = -131.49872916 Ry Harris-Foulkes estimate = -131.50291433 Ry estimated scf accuracy < 0.04543130 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 108.7 secs total energy = -131.49532565 Ry Harris-Foulkes estimate = -131.49971186 Ry estimated scf accuracy < 0.01025467 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-05, avg # of iterations = 1.5 total cpu time spent up to now is 118.0 secs total energy = -131.49346723 Ry Harris-Foulkes estimate = -131.50212211 Ry estimated scf accuracy < 0.10702513 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-05, avg # of iterations = 1.0 total cpu time spent up to now is 127.0 secs total energy = -131.49785262 Ry Harris-Foulkes estimate = -131.49789835 Ry estimated scf accuracy < 0.00052749 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 3.1 total cpu time spent up to now is 140.7 secs total energy = -131.49804953 Ry Harris-Foulkes estimate = -131.49814153 Ry estimated scf accuracy < 0.00116199 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 149.8 secs total energy = -131.49808163 Ry Harris-Foulkes estimate = -131.49808366 Ry estimated scf accuracy < 0.00005806 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 158.8 secs total energy = -131.49807857 Ry Harris-Foulkes estimate = -131.49808295 Ry estimated scf accuracy < 0.00008290 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 167.8 secs total energy = -131.49807623 Ry Harris-Foulkes estimate = -131.49808319 Ry estimated scf accuracy < 0.00006975 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 176.8 secs total energy = -131.49807847 Ry Harris-Foulkes estimate = -131.49807916 Ry estimated scf accuracy < 0.00001017 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 1.0 total cpu time spent up to now is 185.8 secs total energy = -131.49807796 Ry Harris-Foulkes estimate = -131.49807863 Ry estimated scf accuracy < 0.00000540 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 1.0 total cpu time spent up to now is 194.9 secs total energy = -131.49807823 Ry Harris-Foulkes estimate = -131.49807826 Ry estimated scf accuracy < 0.00000010 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 3.6 total cpu time spent up to now is 210.2 secs total energy = -131.49807828 Ry Harris-Foulkes estimate = -131.49807832 Ry estimated scf accuracy < 0.00000021 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-10, avg # of iterations = 1.0 total cpu time spent up to now is 219.2 secs total energy = -131.49807828 Ry Harris-Foulkes estimate = -131.49807830 Ry estimated scf accuracy < 0.00000008 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.91E-10, avg # of iterations = 1.2 total cpu time spent up to now is 228.4 secs total energy = -131.49807829 Ry Harris-Foulkes estimate = -131.49807829 Ry estimated scf accuracy < 0.00000001 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.62E-11, avg # of iterations = 3.2 total cpu time spent up to now is 241.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5769 PWs) bands (ev): -39.0614 -39.0614 -16.0052 -16.0052 -13.4534 -13.4534 -13.4533 -13.4533 -9.7723 -9.7723 -2.7110 -2.7110 -2.3037 -2.3037 -2.2986 -2.2986 0.8559 0.8559 0.8571 0.8571 1.1046 1.1046 1.9148 1.9148 2.3486 2.3486 2.4449 2.4449 2.4467 2.4467 4.1536 4.1536 4.1772 4.1772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9916 0.9916 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1480 ( 5720 PWs) bands (ev): -39.0608 -39.0608 -15.9058 -15.9058 -13.6062 -13.6062 -13.4539 -13.4539 -9.8659 -9.8659 -2.5066 -2.5066 -2.1367 -2.1367 -1.9836 -1.9836 0.7823 0.7823 0.8970 0.8970 1.0808 1.0808 1.8505 1.8505 2.1372 2.1372 2.2235 2.2235 2.4767 2.4767 3.8475 3.8475 4.0875 4.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2960 ( 5716 PWs) bands (ev): -39.0594 -39.0594 -15.6195 -15.6195 -14.0128 -14.0128 -13.4551 -13.4551 -10.0524 -10.0524 -2.0522 -2.0522 -1.6740 -1.6740 -1.0772 -1.0772 0.5598 0.5598 0.9711 0.9711 1.0186 1.0186 1.5759 1.5759 1.6202 1.6202 1.7736 1.7736 2.6255 2.6255 3.0120 3.0120 3.8921 3.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4440 ( 5719 PWs) bands (ev): -39.0583 -39.0583 -15.2028 -15.2028 -14.5259 -14.5259 -13.4561 -13.4561 -10.1831 -10.1831 -1.5975 -1.5975 -1.0596 -1.0596 0.1186 0.1186 0.1355 0.1355 0.8290 0.8290 0.9600 0.9600 1.1332 1.1332 1.2083 1.2083 1.5942 1.5942 2.0433 2.0433 2.7908 2.7908 3.6959 3.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1459-0.0249 ( 5720 PWs) bands (ev): -39.0608 -39.0608 -15.9058 -15.9058 -13.6062 -13.6062 -13.4539 -13.4539 -9.8659 -9.8659 -2.5066 -2.5066 -2.1367 -2.1367 -1.9836 -1.9836 0.7823 0.7823 0.8970 0.8970 1.0808 1.0808 1.8505 1.8505 2.1372 2.1372 2.2235 2.2235 2.4767 2.4767 3.8475 3.8475 4.0875 4.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1459 0.1231 ( 5716 PWs) bands (ev): -39.0602 -39.0602 -15.8729 -15.8729 -13.5633 -13.5633 -13.5381 -13.5381 -9.8911 -9.8911 -2.4528 -2.4528 -2.0957 -2.0957 -2.0020 -2.0020 0.6119 0.6119 1.0198 1.0198 1.0352 1.0352 1.7258 1.7258 2.1494 2.1494 2.2684 2.2684 2.4986 2.4986 3.8207 3.8207 4.1073 4.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.1459 0.2711 ( 5708 PWs) bands (ev): -39.0588 -39.0588 -15.6523 -15.6523 -13.8749 -13.8749 -13.5365 -13.5365 -10.0455 -10.0455 -2.1402 -2.1402 -1.6832 -1.6832 -1.4281 -1.4281 0.3487 0.3487 0.8451 0.8451 1.1548 1.1548 1.4785 1.4785 1.8004 1.8004 2.3494 2.3494 2.3709 2.3709 3.2944 3.2944 3.9341 3.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1459 0.4191 ( 5705 PWs) bands (ev): -39.0577 -39.0577 -15.2784 -15.2784 -14.3460 -14.3460 -13.5463 -13.5463 -10.1894 -10.1894 -1.6973 -1.6973 -1.0669 -1.0669 -0.3784 -0.3784 0.0749 0.0749 0.5600 0.5600 0.6923 0.6923 1.3583 1.3583 1.7361 1.7361 1.9456 1.9456 2.3335 2.3335 2.7479 2.7479 3.6404 3.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1459-0.4689 ( 5712 PWs) bands (ev): -39.0577 -39.0577 -15.0261 -15.0261 -14.6302 -14.6302 -13.5570 -13.5570 -10.2308 -10.2308 -1.3930 -1.3930 -0.6889 -0.6889 -0.1475 -0.1475 0.2497 0.2497 0.3496 0.3496 0.8545 0.8545 1.0561 1.0561 1.4385 1.4385 1.8397 1.8397 2.0020 2.0020 2.7743 2.7743 3.4944 3.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1628 0.1628 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1459-0.3209 ( 5709 PWs) bands (ev): -39.0588 -39.0588 -15.4176 -15.4176 -14.1899 -14.1899 -13.5491 -13.5491 -10.1529 -10.1529 -1.7390 -1.7390 -1.1320 -1.1320 -0.6360 -0.6360 0.4644 0.4644 0.6407 0.6407 0.7794 0.7794 1.3104 1.3104 1.8001 1.8001 1.9676 1.9676 2.2639 2.2639 2.6520 2.6520 3.6890 3.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7079 0.7079 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1459-0.1729 ( 5740 PWs) bands (ev): -39.0602 -39.0602 -15.7469 -15.7469 -13.7906 -13.7906 -13.5079 -13.5079 -9.9946 -9.9946 -2.2076 -2.2076 -1.7256 -1.7256 -1.5344 -1.5344 0.7578 0.7578 0.7641 0.7641 1.1701 1.1701 1.4749 1.4749 1.9612 1.9612 2.2822 2.2822 2.3026 2.3026 3.2802 3.2802 3.9494 3.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7948 0.7948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2918-0.0499 ( 5716 PWs) bands (ev): -39.0594 -39.0594 -15.6195 -15.6195 -14.0128 -14.0128 -13.4551 -13.4551 -10.0524 -10.0524 -2.0522 -2.0522 -1.6740 -1.6740 -1.0772 -1.0772 0.5598 0.5598 0.9711 0.9711 1.0186 1.0186 1.5759 1.5759 1.6202 1.6202 1.7736 1.7736 2.6255 2.6255 3.0120 3.0120 3.8921 3.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2918 0.0981 ( 5708 PWs) bands (ev): -39.0588 -39.0588 -15.6523 -15.6523 -13.8749 -13.8749 -13.5365 -13.5365 -10.0455 -10.0455 -2.1402 -2.1402 -1.6832 -1.6832 -1.4281 -1.4281 0.3487 0.3487 0.8451 0.8451 1.1547 1.1547 1.4785 1.4785 1.8004 1.8004 2.3493 2.3493 2.3709 2.3709 3.2944 3.2944 3.9341 3.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2918 0.2461 ( 5700 PWs) bands (ev): -39.0575 -39.0575 -15.5123 -15.5123 -13.8601 -13.8601 -13.7200 -13.7200 -10.1548 -10.1548 -1.8210 -1.8210 -1.6266 -1.6266 -1.2026 -1.2026 0.0401 0.0401 0.5130 0.5130 1.4154 1.4154 1.4981 1.4981 1.6524 1.6524 2.1824 2.1824 2.7041 2.7041 2.9391 2.9391 3.9554 3.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2918 0.3941 ( 5714 PWs) bands (ev): -39.0564 -39.0564 -15.2237 -15.2237 -14.1909 -14.1909 -13.7477 -13.7477 -10.2725 -10.2725 -1.5961 -1.5961 -0.9467 -0.9467 -0.6308 -0.6308 -0.1793 -0.1793 0.2412 0.2412 0.7113 0.7113 1.6277 1.6277 1.7375 1.7375 2.2402 2.2402 2.4293 2.4293 2.7220 2.7220 3.7090 3.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2918-0.4939 ( 5698 PWs) bands (ev): -39.0563 -39.0563 -14.8670 -14.8670 -14.5973 -14.5973 -13.7616 -13.7616 -10.3063 -10.3063 -1.1731 -1.1731 -0.4723 -0.4723 -0.2945 -0.2945 0.0063 0.0063 0.1159 0.1159 0.2982 0.2982 1.1494 1.1494 1.7073 1.7073 2.1768 2.1768 2.3484 2.3484 2.8020 2.8020 3.2415 3.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2918-0.3459 ( 5708 PWs) bands (ev): -39.0574 -39.0574 -15.0790 -15.0790 -14.4428 -14.4428 -13.7017 -13.7017 -10.2555 -10.2555 -1.2320 -1.2320 -0.4426 -0.4426 -0.3918 -0.3918 -0.1737 -0.1737 0.4264 0.4264 0.6855 0.6855 1.1397 1.1397 1.5439 1.5439 2.1358 2.1358 2.2338 2.2338 2.6867 2.6867 3.2920 3.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2918-0.1979 ( 5709 PWs) bands (ev): -39.0588 -39.0588 -15.4176 -15.4176 -14.1899 -14.1899 -13.5491 -13.5491 -10.1529 -10.1529 -1.7390 -1.7390 -1.1320 -1.1320 -0.6360 -0.6360 0.4644 0.4644 0.6407 0.6407 0.7794 0.7794 1.3104 1.3104 1.8001 1.8001 1.9676 1.9676 2.2639 2.2639 2.6520 2.6520 3.6890 3.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7080 0.7080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4376-0.0748 ( 5719 PWs) bands (ev): -39.0583 -39.0583 -15.2028 -15.2028 -14.5259 -14.5259 -13.4561 -13.4561 -10.1831 -10.1831 -1.5975 -1.5975 -1.0596 -1.0596 0.1186 0.1186 0.1355 0.1355 0.8290 0.8290 0.9600 0.9600 1.1332 1.1332 1.2083 1.2083 1.5942 1.5942 2.0433 2.0433 2.7908 2.7908 3.6959 3.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4376 0.0732 ( 5705 PWs) bands (ev): -39.0577 -39.0577 -15.2784 -15.2784 -14.3460 -14.3460 -13.5463 -13.5463 -10.1894 -10.1894 -1.6973 -1.6973 -1.0669 -1.0669 -0.3784 -0.3784 0.0749 0.0749 0.5600 0.5600 0.6923 0.6923 1.3583 1.3583 1.7361 1.7361 1.9456 1.9456 2.3335 2.3335 2.7479 2.7479 3.6404 3.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4376 0.2212 ( 5714 PWs) bands (ev): -39.0564 -39.0564 -15.2237 -15.2237 -14.1909 -14.1909 -13.7477 -13.7477 -10.2725 -10.2725 -1.5961 -1.5961 -0.9467 -0.9467 -0.6308 -0.6308 -0.1793 -0.1793 0.2412 0.2412 0.7113 0.7113 1.6277 1.6277 1.7375 1.7375 2.2402 2.2402 2.4293 2.4293 2.7220 2.7220 3.7090 3.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4376 0.3692 ( 5713 PWs) bands (ev): -39.0553 -39.0553 -15.0627 -15.0627 -14.2447 -14.2447 -13.8583 -13.8583 -10.3672 -10.3672 -1.2255 -1.2255 -1.2069 -1.2069 -0.3783 -0.3783 -0.1626 -0.1626 0.0517 0.0517 0.9640 0.9640 1.0719 1.0719 1.8631 1.8631 1.9230 1.9230 2.5064 2.5064 2.9239 2.9239 3.7870 3.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4376-0.5188 ( 5706 PWs) bands (ev): -39.0553 -39.0553 -14.8910 -14.8910 -14.4359 -14.4359 -13.8711 -13.8711 -10.3755 -10.3755 -1.2596 -1.2596 -0.6213 -0.6213 -0.4136 -0.4136 -0.0757 -0.0757 0.0053 0.0053 0.7670 0.7670 0.8174 0.8174 1.9226 1.9226 1.9468 1.9468 2.5426 2.5426 2.8450 2.8450 3.5657 3.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9852 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4376-0.3708 ( 5698 PWs) bands (ev): -39.0563 -39.0563 -14.8670 -14.8670 -14.5973 -14.5973 -13.7616 -13.7616 -10.3063 -10.3063 -1.1731 -1.1731 -0.4723 -0.4723 -0.2945 -0.2945 0.0063 0.0063 0.1159 0.1159 0.2982 0.2982 1.1494 1.1494 1.7073 1.7073 2.1768 2.1768 2.3484 2.3484 2.8020 2.8020 3.2415 3.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4376-0.2228 ( 5712 PWs) bands (ev): -39.0577 -39.0577 -15.0261 -15.0261 -14.6302 -14.6302 -13.5570 -13.5570 -10.2308 -10.2308 -1.3930 -1.3930 -0.6889 -0.6889 -0.1475 -0.1475 0.2497 0.2497 0.3496 0.3496 0.8545 0.8545 1.0561 1.0561 1.4385 1.4385 1.8397 1.8397 2.0020 2.0020 2.7743 2.7743 3.4944 3.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1628 0.1628 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0296-0.0249 ( 5720 PWs) bands (ev): -39.0608 -39.0608 -15.9058 -15.9058 -13.6062 -13.6062 -13.4539 -13.4539 -9.8659 -9.8659 -2.5066 -2.5066 -2.1367 -2.1367 -1.9836 -1.9836 0.7823 0.7823 0.8970 0.8970 1.0808 1.0808 1.8505 1.8505 2.1372 2.1372 2.2235 2.2235 2.4767 2.4767 3.8475 3.8475 4.0875 4.0875 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0296 0.1231 ( 5716 PWs) bands (ev): -39.0602 -39.0602 -15.8729 -15.8729 -13.5633 -13.5633 -13.5381 -13.5381 -9.8911 -9.8911 -2.4528 -2.4528 -2.0957 -2.0957 -2.0020 -2.0020 0.6119 0.6119 1.0198 1.0198 1.0352 1.0352 1.7258 1.7258 2.1494 2.1494 2.2684 2.2684 2.4986 2.4986 3.8207 3.8207 4.1073 4.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429-0.0296 0.2711 ( 5708 PWs) bands (ev): -39.0588 -39.0588 -15.6523 -15.6523 -13.8749 -13.8749 -13.5365 -13.5365 -10.0455 -10.0455 -2.1402 -2.1402 -1.6832 -1.6832 -1.4281 -1.4281 0.3487 0.3487 0.8451 0.8451 1.1548 1.1548 1.4785 1.4785 1.8004 1.8004 2.3494 2.3494 2.3709 2.3709 3.2944 3.2944 3.9341 3.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.0296 0.4191 ( 5705 PWs) bands (ev): -39.0577 -39.0577 -15.2784 -15.2784 -14.3460 -14.3460 -13.5463 -13.5463 -10.1894 -10.1894 -1.6973 -1.6973 -1.0669 -1.0669 -0.3784 -0.3784 0.0749 0.0749 0.5600 0.5600 0.6923 0.6923 1.3584 1.3584 1.7361 1.7361 1.9456 1.9456 2.3335 2.3335 2.7479 2.7479 3.6404 3.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0296-0.4689 ( 5712 PWs) bands (ev): -39.0577 -39.0577 -15.0261 -15.0261 -14.6302 -14.6302 -13.5570 -13.5570 -10.2308 -10.2308 -1.3930 -1.3930 -0.6889 -0.6889 -0.1475 -0.1475 0.2497 0.2497 0.3496 0.3496 0.8545 0.8545 1.0561 1.0561 1.4385 1.4385 1.8397 1.8397 2.0019 2.0019 2.7743 2.7743 3.4944 3.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1628 0.1628 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0296-0.3209 ( 5709 PWs) bands (ev): -39.0588 -39.0588 -15.4176 -15.4176 -14.1899 -14.1899 -13.5491 -13.5491 -10.1529 -10.1529 -1.7390 -1.7390 -1.1320 -1.1320 -0.6360 -0.6360 0.4644 0.4644 0.6407 0.6407 0.7794 0.7794 1.3104 1.3104 1.8001 1.8001 1.9676 1.9676 2.2639 2.2639 2.6520 2.6520 3.6890 3.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7080 0.7080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.0296-0.1729 ( 5740 PWs) bands (ev): -39.0602 -39.0602 -15.7469 -15.7469 -13.7906 -13.7906 -13.5079 -13.5079 -9.9946 -9.9946 -2.2076 -2.2076 -1.7256 -1.7256 -1.5344 -1.5344 0.7577 0.7577 0.7641 0.7641 1.1701 1.1701 1.4749 1.4749 1.9612 1.9612 2.2822 2.2822 2.3026 2.3026 3.2802 3.2802 3.9494 3.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7948 0.7948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1163-0.0499 ( 5716 PWs) bands (ev): -39.0602 -39.0602 -15.8729 -15.8729 -13.5633 -13.5633 -13.5381 -13.5381 -9.8911 -9.8911 -2.4528 -2.4528 -2.0957 -2.0957 -2.0020 -2.0020 0.6119 0.6119 1.0198 1.0198 1.0352 1.0352 1.7258 1.7258 2.1494 2.1494 2.2684 2.2684 2.4986 2.4986 3.8207 3.8207 4.1073 4.1073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.1163 0.0981 ( 5706 PWs) bands (ev): -39.0596 -39.0596 -15.9060 -15.9060 -13.5183 -13.5183 -13.5183 -13.5183 -9.8350 -9.8350 -2.6115 -2.6115 -2.2572 -2.2572 -2.2522 -2.2522 0.7281 0.7281 0.8840 0.8840 0.8850 0.8850 1.6665 1.6665 2.4043 2.4043 2.5085 2.5085 2.5108 2.5108 4.1375 4.1375 4.1607 4.1607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1163 0.2461 ( 5709 PWs) bands (ev): -39.0583 -39.0583 -15.7506 -15.7506 -13.7469 -13.7469 -13.5062 -13.5062 -9.9497 -9.9497 -2.4007 -2.4007 -2.1075 -2.1075 -1.8917 -1.8917 0.3409 0.3409 0.6937 0.6937 1.1031 1.1031 1.7368 1.7368 2.2492 2.2492 2.3439 2.3439 2.5705 2.5705 3.8517 3.8517 4.0451 4.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.1163 0.3941 ( 5701 PWs) bands (ev): -39.0571 -39.0571 -15.4286 -15.4286 -14.1732 -14.1732 -13.5109 -13.5109 -10.1248 -10.1248 -1.9862 -1.9862 -1.6793 -1.6793 -0.9573 -0.9573 0.0230 0.0230 0.4913 0.4913 1.1753 1.1753 1.6348 1.6348 1.7653 1.7653 2.0978 2.0978 2.7220 2.7220 3.0419 3.0419 3.8452 3.8452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1163-0.4939 ( 5693 PWs) bands (ev): -39.0571 -39.0571 -15.0572 -15.0572 -14.6023 -14.6023 -13.5289 -13.5289 -10.2285 -10.2285 -1.5603 -1.5603 -1.1660 -1.1660 -0.1695 -0.1695 0.2568 0.2568 0.3106 0.3106 1.0043 1.0043 1.2425 1.2425 1.3264 1.3264 2.0191 2.0191 2.1519 2.1519 2.8441 2.8441 3.6908 3.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0522 0.0522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1163-0.3459 ( 5706 PWs) bands (ev): -39.0582 -39.0582 -15.2896 -15.2896 -14.3362 -14.3362 -13.5466 -13.5466 -10.2033 -10.2033 -1.5516 -1.5516 -1.1941 -1.1941 -0.4266 -0.4266 0.4909 0.4909 0.6017 0.6017 1.1212 1.1212 1.1893 1.1893 1.3229 1.3229 1.8091 1.8091 2.1353 2.1353 2.7805 2.7805 3.7523 3.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.1163-0.1979 ( 5707 PWs) bands (ev): -39.0595 -39.0595 -15.6552 -15.6552 -13.8705 -13.8705 -13.5506 -13.5506 -10.0618 -10.0618 -1.9906 -1.9906 -1.6831 -1.6831 -1.2568 -1.2568 0.4012 0.4012 1.0379 1.0379 1.1946 1.1946 1.5100 1.5100 1.6705 1.6705 1.9535 1.9535 2.6152 2.6152 2.9598 2.9598 3.9460 3.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8728 0.8728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2622-0.0748 ( 5708 PWs) bands (ev): -39.0588 -39.0588 -15.6523 -15.6523 -13.8749 -13.8749 -13.5365 -13.5365 -10.0455 -10.0455 -2.1402 -2.1402 -1.6832 -1.6832 -1.4281 -1.4281 0.3487 0.3487 0.8451 0.8451 1.1548 1.1548 1.4785 1.4785 1.8004 1.8004 2.3494 2.3494 2.3709 2.3709 3.2944 3.2944 3.9341 3.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.2622 0.0732 ( 5709 PWs) bands (ev): -39.0583 -39.0583 -15.7506 -15.7506 -13.7469 -13.7469 -13.5061 -13.5061 -9.9497 -9.9497 -2.4007 -2.4007 -2.1075 -2.1075 -1.8917 -1.8917 0.3409 0.3409 0.6937 0.6937 1.1030 1.1030 1.7368 1.7368 2.2492 2.2492 2.3439 2.3439 2.5705 2.5705 3.8517 3.8517 4.0451 4.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.2622 0.2212 ( 5690 PWs) bands (ev): -39.0569 -39.0569 -15.6735 -15.6735 -13.6888 -13.6888 -13.6513 -13.6513 -9.9968 -9.9968 -2.2961 -2.2961 -2.0958 -2.0958 -2.0068 -2.0068 -0.1630 -0.1630 0.6862 0.6862 1.3522 1.3522 1.8667 1.8667 2.2740 2.2740 2.4519 2.4519 2.6207 2.6207 3.7883 3.7883 4.0882 4.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2622 0.3692 ( 5703 PWs) bands (ev): -39.0558 -39.0558 -15.4328 -15.4328 -14.0050 -14.0050 -13.6494 -13.6494 -10.1418 -10.1418 -2.0820 -2.0820 -1.7113 -1.7113 -1.4426 -1.4426 -0.5203 -0.5203 0.6004 0.6004 1.4431 1.4431 1.7196 1.7196 2.1625 2.1625 2.4988 2.4988 2.5340 2.5340 3.2869 3.2869 3.9017 3.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.2622-0.5188 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -15.0836 -15.0836 -14.4235 -14.4235 -13.6674 -13.6674 -10.2583 -10.2583 -1.7108 -1.7108 -1.1645 -1.1645 -0.6674 -0.6674 -0.4086 -0.4086 0.4562 0.4562 0.9796 0.9796 1.5757 1.5757 1.9203 1.9203 2.3262 2.3262 2.3684 2.3684 2.8409 2.8409 3.6214 3.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.2622-0.3708 ( 5715 PWs) bands (ev): -39.0568 -39.0568 -15.0396 -15.0396 -14.4845 -14.4845 -13.6821 -13.6821 -10.2753 -10.2753 -1.3927 -1.3927 -0.8159 -0.8159 -0.6049 -0.6049 0.0739 0.0739 0.7478 0.7478 0.8623 0.8623 1.0570 1.0570 1.5668 1.5668 1.9503 1.9503 2.2333 2.2333 2.7893 2.7893 3.5353 3.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2622-0.2228 ( 5714 PWs) bands (ev): -39.0582 -39.0582 -15.3928 -15.3928 -14.1197 -14.1197 -13.6421 -13.6421 -10.1892 -10.1892 -1.6784 -1.6784 -1.0477 -1.0477 -0.7931 -0.7931 0.0864 0.0864 0.6559 0.6559 1.1530 1.1530 1.3269 1.3269 1.6774 1.6774 2.0170 2.0170 2.3179 2.3179 2.6530 2.6530 3.7202 3.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4081-0.0997 ( 5705 PWs) bands (ev): -39.0577 -39.0577 -15.2784 -15.2784 -14.3460 -14.3460 -13.5463 -13.5463 -10.1894 -10.1894 -1.6973 -1.6973 -1.0669 -1.0669 -0.3784 -0.3784 0.0749 0.0749 0.5600 0.5600 0.6923 0.6923 1.3583 1.3583 1.7361 1.7361 1.9456 1.9456 2.3335 2.3335 2.7479 2.7479 3.6404 3.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4081 0.0483 ( 5701 PWs) bands (ev): -39.0571 -39.0571 -15.4286 -15.4286 -14.1732 -14.1732 -13.5109 -13.5109 -10.1248 -10.1248 -1.9862 -1.9862 -1.6793 -1.6793 -0.9573 -0.9573 0.0230 0.0230 0.4913 0.4913 1.1753 1.1753 1.6348 1.6348 1.7653 1.7653 2.0978 2.0978 2.7220 2.7220 3.0419 3.0419 3.8452 3.8452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4081 0.1963 ( 5703 PWs) bands (ev): -39.0558 -39.0558 -15.4328 -15.4328 -14.0050 -14.0050 -13.6494 -13.6494 -10.1418 -10.1418 -2.0820 -2.0820 -1.7112 -1.7112 -1.4426 -1.4426 -0.5203 -0.5203 0.6004 0.6004 1.4431 1.4431 1.7196 1.7196 2.1625 2.1625 2.4988 2.4988 2.5340 2.5340 3.2869 3.2869 3.9017 3.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429 0.4081 0.3443 ( 5710 PWs) bands (ev): -39.0548 -39.0548 -15.2928 -15.2928 -13.9797 -13.9797 -13.8319 -13.8319 -10.2404 -10.2404 -1.7521 -1.7521 -1.7510 -1.7510 -1.2779 -1.2779 -0.8720 -0.8720 0.6046 0.6046 1.6718 1.6718 1.6910 1.6910 1.9326 1.9326 2.5119 2.5119 2.8255 2.8255 2.9363 2.9363 3.9204 3.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4081-0.5437 ( 5709 PWs) bands (ev): -39.0547 -39.0547 -15.0416 -15.0416 -14.2837 -14.2837 -13.8387 -13.8387 -10.3230 -10.3230 -1.6764 -1.6764 -1.0216 -1.0216 -0.9702 -0.9702 -0.7018 -0.7018 0.5331 0.5331 1.0300 1.0300 1.7437 1.7437 1.9265 1.9265 2.3393 2.3393 2.5773 2.5773 2.8186 2.8186 3.6708 3.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4081-0.3957 ( 5707 PWs) bands (ev): -39.0558 -39.0558 -14.7781 -14.7781 -14.6191 -14.6191 -13.8265 -13.8265 -10.3267 -10.3267 -1.2763 -1.2763 -0.8196 -0.8196 -0.2972 -0.2972 -0.1632 -0.1632 0.0508 0.0508 0.9929 0.9929 1.1323 1.1323 1.7238 1.7238 2.2300 2.2300 2.3898 2.3898 2.8256 2.8256 3.2186 3.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429 0.4081-0.2477 ( 5707 PWs) bands (ev): -39.0571 -39.0571 -15.0079 -15.0079 -14.5107 -14.5107 -13.7066 -13.7066 -10.2707 -10.2707 -1.1837 -1.1837 -0.5848 -0.5848 -0.3052 -0.3052 -0.0646 -0.0646 0.1377 0.1377 0.9005 0.9005 1.2467 1.2467 1.5149 1.5149 1.9802 1.9802 2.2370 2.2370 2.7206 2.7206 3.2686 3.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4905 0.4905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4672 0.0499 ( 5712 PWs) bands (ev): -39.0577 -39.0577 -15.0261 -15.0261 -14.6302 -14.6302 -13.5570 -13.5570 -10.2308 -10.2308 -1.3930 -1.3930 -0.6889 -0.6889 -0.1475 -0.1475 0.2497 0.2497 0.3496 0.3496 0.8545 0.8545 1.0561 1.0561 1.4385 1.4385 1.8397 1.8397 2.0020 2.0020 2.7743 2.7743 3.4944 3.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1628 0.1628 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4672 0.1979 ( 5693 PWs) bands (ev): -39.0571 -39.0571 -15.0572 -15.0572 -14.6023 -14.6023 -13.5289 -13.5289 -10.2285 -10.2285 -1.5603 -1.5603 -1.1660 -1.1660 -0.1695 -0.1695 0.2568 0.2568 0.3106 0.3106 1.0043 1.0043 1.2425 1.2425 1.3264 1.3264 2.0191 2.0191 2.1519 2.1519 2.8441 2.8441 3.6908 3.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0522 0.0522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4672 0.3459 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -15.0836 -15.0836 -14.4235 -14.4235 -13.6674 -13.6674 -10.2583 -10.2583 -1.7108 -1.7108 -1.1645 -1.1645 -0.6674 -0.6674 -0.4086 -0.4086 0.4562 0.4562 0.9796 0.9796 1.5757 1.5757 1.9203 1.9203 2.3262 2.3262 2.3684 2.3684 2.8409 2.8409 3.6214 3.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.1429-0.4672 0.4939 ( 5709 PWs) bands (ev): -39.0547 -39.0547 -15.0416 -15.0416 -14.2837 -14.2837 -13.8387 -13.8387 -10.3230 -10.3230 -1.6764 -1.6764 -1.0216 -1.0216 -0.9702 -0.9702 -0.7018 -0.7018 0.5331 0.5331 1.0300 1.0300 1.7437 1.7437 1.9265 1.9265 2.3393 2.3393 2.5773 2.5773 2.8186 2.8186 3.6708 3.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4672-0.3941 ( 5706 PWs) bands (ev): -39.0547 -39.0547 -14.9627 -14.9627 -14.3570 -14.3570 -13.8482 -13.8482 -10.3697 -10.3697 -1.3191 -1.3191 -1.3076 -1.3076 -1.0344 -1.0344 -0.1316 -0.1316 0.5996 0.5996 1.1587 1.1587 1.2106 1.2106 1.9212 1.9212 1.9266 1.9266 2.5012 2.5012 2.9534 2.9534 3.7618 3.7618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4672-0.2461 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -14.9582 -14.9582 -14.4252 -14.4252 -13.8167 -13.8167 -10.3396 -10.3396 -1.3259 -1.3259 -0.8511 -0.8511 -0.7089 -0.7089 0.0493 0.0493 0.4821 0.4821 0.7924 0.7924 1.2184 1.2184 1.6981 1.6981 2.0215 2.0215 2.3032 2.3032 2.8136 2.8136 3.5623 3.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0443 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4672-0.0981 ( 5707 PWs) bands (ev): -39.0571 -39.0571 -15.0079 -15.0079 -14.5107 -14.5107 -13.7066 -13.7066 -10.2707 -10.2707 -1.1838 -1.1838 -0.5848 -0.5848 -0.3052 -0.3052 -0.0646 -0.0646 0.1377 0.1377 0.9005 0.9005 1.2467 1.2467 1.5149 1.5149 1.9802 1.9802 2.2370 2.2370 2.7206 2.7206 3.2686 3.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4905 0.4905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3213 0.0249 ( 5709 PWs) bands (ev): -39.0588 -39.0588 -15.4176 -15.4176 -14.1899 -14.1899 -13.5491 -13.5491 -10.1529 -10.1529 -1.7390 -1.7390 -1.1320 -1.1320 -0.6360 -0.6360 0.4644 0.4644 0.6407 0.6407 0.7794 0.7794 1.3104 1.3104 1.8001 1.8001 1.9676 1.9676 2.2639 2.2639 2.6520 2.6520 3.6890 3.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7080 0.7080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3213 0.1729 ( 5706 PWs) bands (ev): -39.0582 -39.0582 -15.2896 -15.2896 -14.3362 -14.3362 -13.5466 -13.5466 -10.2033 -10.2033 -1.5516 -1.5516 -1.1941 -1.1941 -0.4266 -0.4266 0.4909 0.4909 0.6017 0.6017 1.1212 1.1212 1.1893 1.1893 1.3229 1.3229 1.8091 1.8091 2.1353 2.1353 2.7805 2.7805 3.7523 3.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.3213 0.3209 ( 5715 PWs) bands (ev): -39.0568 -39.0568 -15.0396 -15.0396 -14.4845 -14.4845 -13.6821 -13.6821 -10.2753 -10.2753 -1.3927 -1.3927 -0.8159 -0.8159 -0.6049 -0.6049 0.0739 0.0739 0.7478 0.7478 0.8623 0.8623 1.0570 1.0570 1.5668 1.5668 1.9503 1.9503 2.2333 2.2333 2.7893 2.7893 3.5353 3.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3213 0.4689 ( 5707 PWs) bands (ev): -39.0558 -39.0558 -14.7781 -14.7781 -14.6191 -14.6191 -13.8265 -13.8265 -10.3267 -10.3267 -1.2763 -1.2763 -0.8196 -0.8196 -0.2972 -0.2972 -0.1632 -0.1632 0.0508 0.0508 0.9929 0.9929 1.1323 1.1323 1.7238 1.7238 2.2300 2.2300 2.3898 2.3898 2.8255 2.8255 3.2186 3.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1429-0.3213-0.4191 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -14.9582 -14.9582 -14.4252 -14.4252 -13.8167 -13.8167 -10.3396 -10.3396 -1.3259 -1.3259 -0.8511 -0.8511 -0.7089 -0.7089 0.0493 0.0493 0.4821 0.4821 0.7924 0.7924 1.2184 1.2184 1.6981 1.6981 2.0215 2.0215 2.3032 2.3032 2.8136 2.8136 3.5623 3.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0443 0.0443 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3213-0.2711 ( 5701 PWs) bands (ev): -39.0568 -39.0568 -15.2226 -15.2226 -14.2170 -14.2170 -13.7269 -13.7269 -10.2841 -10.2841 -1.3679 -1.3679 -1.2071 -1.2071 -0.7212 -0.7212 0.0504 0.0504 0.9746 0.9746 1.0293 1.0293 1.0807 1.0807 1.5191 1.5191 1.9540 1.9540 2.1505 2.1505 2.8378 2.8378 3.7942 3.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8687 0.8687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.3213-0.1231 ( 5714 PWs) bands (ev): -39.0582 -39.0582 -15.3928 -15.3928 -14.1197 -14.1197 -13.6421 -13.6421 -10.1892 -10.1892 -1.6784 -1.6784 -1.0477 -1.0477 -0.7931 -0.7931 0.0864 0.0864 0.6559 0.6559 1.1530 1.1530 1.3269 1.3269 1.6774 1.6774 2.0170 2.0170 2.3179 2.3179 2.6530 2.6530 3.7202 3.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1754 0.0000 ( 5740 PWs) bands (ev): -39.0602 -39.0602 -15.7469 -15.7469 -13.7906 -13.7906 -13.5079 -13.5079 -9.9946 -9.9946 -2.2076 -2.2076 -1.7256 -1.7256 -1.5344 -1.5344 0.7577 0.7577 0.7641 0.7641 1.1701 1.1701 1.4749 1.4749 1.9612 1.9612 2.2822 2.2822 2.3026 2.3026 3.2802 3.2802 3.9494 3.9494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7948 0.7948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1754 0.1480 ( 5707 PWs) bands (ev): -39.0595 -39.0595 -15.6552 -15.6552 -13.8705 -13.8705 -13.5506 -13.5506 -10.0618 -10.0618 -1.9906 -1.9906 -1.6831 -1.6831 -1.2568 -1.2568 0.4012 0.4012 1.0379 1.0379 1.1946 1.1946 1.5100 1.5100 1.6705 1.6705 1.9535 1.9535 2.6152 2.6152 2.9598 2.9598 3.9460 3.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8728 0.8728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1754 0.2960 ( 5714 PWs) bands (ev): -39.0582 -39.0582 -15.3928 -15.3928 -14.1197 -14.1197 -13.6421 -13.6421 -10.1892 -10.1892 -1.6784 -1.6784 -1.0477 -1.0477 -0.7931 -0.7931 0.0864 0.0864 0.6559 0.6559 1.1530 1.1530 1.3269 1.3269 1.6774 1.6774 2.0170 2.0170 2.3179 2.3179 2.6530 2.6530 3.7202 3.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1754 0.4440 ( 5707 PWs) bands (ev): -39.0571 -39.0571 -15.0079 -15.0079 -14.5107 -14.5107 -13.7066 -13.7066 -10.2707 -10.2707 -1.1837 -1.1837 -0.5848 -0.5848 -0.3052 -0.3052 -0.0646 -0.0646 0.1377 0.1377 0.9005 0.9005 1.2467 1.2467 1.5149 1.5149 1.9802 1.9802 2.2370 2.2370 2.7206 2.7206 3.2686 3.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4905 0.4905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1754-0.4440 ( 5707 PWs) bands (ev): -39.0571 -39.0571 -15.0079 -15.0079 -14.5107 -14.5107 -13.7066 -13.7066 -10.2707 -10.2707 -1.1838 -1.1838 -0.5848 -0.5848 -0.3052 -0.3052 -0.0646 -0.0646 0.1377 0.1377 0.9005 0.9005 1.2467 1.2467 1.5149 1.5149 1.9802 1.9802 2.2370 2.2370 2.7206 2.7206 3.2686 3.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4905 0.4905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1754-0.2960 ( 5714 PWs) bands (ev): -39.0582 -39.0582 -15.3928 -15.3928 -14.1197 -14.1197 -13.6421 -13.6421 -10.1892 -10.1892 -1.6784 -1.6784 -1.0477 -1.0477 -0.7931 -0.7931 0.0864 0.0864 0.6559 0.6559 1.1530 1.1530 1.3269 1.3269 1.6774 1.6774 2.0170 2.0170 2.3179 2.3179 2.6530 2.6530 3.7202 3.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1754-0.1480 ( 5707 PWs) bands (ev): -39.0595 -39.0595 -15.6552 -15.6552 -13.8705 -13.8705 -13.5506 -13.5506 -10.0618 -10.0618 -1.9906 -1.9906 -1.6831 -1.6831 -1.2568 -1.2568 0.4012 0.4012 1.0379 1.0379 1.1946 1.1946 1.5100 1.5100 1.6705 1.6705 1.9535 1.9535 2.6151 2.6151 2.9598 2.9598 3.9460 3.9460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8728 0.8728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0591-0.0499 ( 5716 PWs) bands (ev): -39.0594 -39.0594 -15.6196 -15.6196 -14.0128 -14.0128 -13.4551 -13.4551 -10.0524 -10.0524 -2.0522 -2.0522 -1.6740 -1.6740 -1.0772 -1.0772 0.5598 0.5598 0.9711 0.9711 1.0186 1.0186 1.5759 1.5759 1.6202 1.6202 1.7736 1.7736 2.6255 2.6255 3.0120 3.0120 3.8921 3.8921 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0591 0.0981 ( 5708 PWs) bands (ev): -39.0588 -39.0588 -15.6523 -15.6523 -13.8749 -13.8749 -13.5365 -13.5365 -10.0455 -10.0455 -2.1402 -2.1402 -1.6832 -1.6832 -1.4281 -1.4281 0.3487 0.3487 0.8451 0.8451 1.1548 1.1548 1.4785 1.4785 1.8004 1.8004 2.3494 2.3494 2.3709 2.3709 3.2944 3.2944 3.9341 3.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0591 0.2461 ( 5700 PWs) bands (ev): -39.0575 -39.0575 -15.5123 -15.5123 -13.8601 -13.8601 -13.7200 -13.7200 -10.1548 -10.1548 -1.8210 -1.8210 -1.6266 -1.6266 -1.2026 -1.2026 0.0401 0.0401 0.5130 0.5130 1.4154 1.4154 1.4981 1.4981 1.6524 1.6524 2.1824 2.1824 2.7041 2.7041 2.9391 2.9391 3.9554 3.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0591 0.3941 ( 5714 PWs) bands (ev): -39.0564 -39.0564 -15.2237 -15.2237 -14.1909 -14.1909 -13.7477 -13.7477 -10.2725 -10.2725 -1.5961 -1.5961 -0.9467 -0.9467 -0.6308 -0.6308 -0.1793 -0.1793 0.2412 0.2412 0.7113 0.7113 1.6277 1.6277 1.7375 1.7375 2.2402 2.2402 2.4293 2.4293 2.7220 2.7220 3.7090 3.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0591-0.4939 ( 5698 PWs) bands (ev): -39.0563 -39.0563 -14.8670 -14.8670 -14.5973 -14.5973 -13.7616 -13.7616 -10.3063 -10.3063 -1.1731 -1.1731 -0.4723 -0.4723 -0.2945 -0.2945 0.0063 0.0063 0.1159 0.1159 0.2982 0.2982 1.1494 1.1494 1.7073 1.7073 2.1768 2.1768 2.3484 2.3484 2.8020 2.8020 3.2415 3.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0591-0.3459 ( 5708 PWs) bands (ev): -39.0574 -39.0574 -15.0790 -15.0790 -14.4428 -14.4428 -13.7017 -13.7017 -10.2555 -10.2555 -1.2320 -1.2320 -0.4426 -0.4426 -0.3918 -0.3918 -0.1737 -0.1737 0.4264 0.4264 0.6855 0.6855 1.1397 1.1397 1.5439 1.5439 2.1358 2.1358 2.2338 2.2338 2.6867 2.6867 3.2920 3.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.0591-0.1979 ( 5709 PWs) bands (ev): -39.0588 -39.0588 -15.4176 -15.4176 -14.1899 -14.1899 -13.5491 -13.5491 -10.1529 -10.1529 -1.7390 -1.7390 -1.1320 -1.1320 -0.6359 -0.6359 0.4644 0.4644 0.6407 0.6407 0.7794 0.7794 1.3104 1.3104 1.8001 1.8001 1.9676 1.9676 2.2638 2.2638 2.6520 2.6520 3.6890 3.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7080 0.7080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0868-0.0748 ( 5708 PWs) bands (ev): -39.0588 -39.0588 -15.6523 -15.6523 -13.8749 -13.8749 -13.5365 -13.5365 -10.0455 -10.0455 -2.1402 -2.1402 -1.6832 -1.6832 -1.4281 -1.4281 0.3487 0.3487 0.8451 0.8451 1.1548 1.1548 1.4785 1.4785 1.8004 1.8004 2.3494 2.3494 2.3709 2.3709 3.2944 3.2944 3.9341 3.9341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.0868 0.0732 ( 5709 PWs) bands (ev): -39.0583 -39.0583 -15.7506 -15.7506 -13.7469 -13.7469 -13.5062 -13.5062 -9.9497 -9.9497 -2.4007 -2.4007 -2.1075 -2.1075 -1.8917 -1.8917 0.3409 0.3409 0.6937 0.6937 1.1031 1.1031 1.7368 1.7368 2.2492 2.2492 2.3439 2.3439 2.5705 2.5705 3.8517 3.8517 4.0451 4.0451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857 0.0868 0.2212 ( 5690 PWs) bands (ev): -39.0569 -39.0569 -15.6735 -15.6735 -13.6888 -13.6888 -13.6513 -13.6513 -9.9968 -9.9968 -2.2961 -2.2961 -2.0958 -2.0958 -2.0068 -2.0068 -0.1630 -0.1630 0.6862 0.6862 1.3522 1.3522 1.8667 1.8667 2.2740 2.2740 2.4519 2.4519 2.6207 2.6207 3.7883 3.7883 4.0882 4.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0868 0.3692 ( 5703 PWs) bands (ev): -39.0558 -39.0558 -15.4328 -15.4328 -14.0050 -14.0050 -13.6494 -13.6494 -10.1418 -10.1418 -2.0820 -2.0820 -1.7113 -1.7113 -1.4426 -1.4426 -0.5203 -0.5203 0.6004 0.6004 1.4431 1.4431 1.7196 1.7196 2.1625 2.1625 2.4988 2.4988 2.5340 2.5340 3.2869 3.2869 3.9017 3.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857 0.0868-0.5188 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -15.0836 -15.0836 -14.4235 -14.4235 -13.6674 -13.6674 -10.2583 -10.2583 -1.7108 -1.7108 -1.1645 -1.1645 -0.6674 -0.6674 -0.4086 -0.4086 0.4562 0.4562 0.9796 0.9796 1.5757 1.5757 1.9203 1.9203 2.3262 2.3262 2.3684 2.3684 2.8409 2.8409 3.6214 3.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857 0.0868-0.3708 ( 5715 PWs) bands (ev): -39.0568 -39.0568 -15.0396 -15.0396 -14.4845 -14.4845 -13.6821 -13.6821 -10.2753 -10.2753 -1.3927 -1.3927 -0.8159 -0.8159 -0.6049 -0.6049 0.0739 0.0739 0.7478 0.7478 0.8623 0.8623 1.0570 1.0570 1.5668 1.5668 1.9503 1.9503 2.2333 2.2333 2.7893 2.7893 3.5353 3.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.0868-0.2228 ( 5714 PWs) bands (ev): -39.0582 -39.0582 -15.3928 -15.3928 -14.1197 -14.1197 -13.6421 -13.6421 -10.1892 -10.1892 -1.6784 -1.6784 -1.0477 -1.0477 -0.7931 -0.7931 0.0864 0.0864 0.6559 0.6559 1.1530 1.1530 1.3269 1.3269 1.6774 1.6774 2.0170 2.0170 2.3179 2.3179 2.6530 2.6530 3.7202 3.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2326-0.0997 ( 5700 PWs) bands (ev): -39.0575 -39.0575 -15.5123 -15.5123 -13.8601 -13.8601 -13.7200 -13.7200 -10.1548 -10.1548 -1.8210 -1.8210 -1.6266 -1.6266 -1.2026 -1.2026 0.0401 0.0401 0.5130 0.5130 1.4154 1.4154 1.4981 1.4981 1.6524 1.6524 2.1824 2.1824 2.7041 2.7041 2.9391 2.9391 3.9554 3.9554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.2326 0.0483 ( 5690 PWs) bands (ev): -39.0569 -39.0569 -15.6735 -15.6735 -13.6888 -13.6888 -13.6513 -13.6513 -9.9968 -9.9968 -2.2961 -2.2961 -2.0958 -2.0958 -2.0068 -2.0068 -0.1630 -0.1630 0.6862 0.6862 1.3522 1.3522 1.8667 1.8667 2.2740 2.2740 2.4519 2.4519 2.6207 2.6207 3.7883 3.7883 4.0882 4.0882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2326 0.1963 ( 5698 PWs) bands (ev): -39.0556 -39.0556 -15.6739 -15.6739 -13.6563 -13.6563 -13.6563 -13.6563 -9.9417 -9.9417 -2.4561 -2.4561 -2.3445 -2.3445 -2.3399 -2.3399 -0.7375 -0.7375 1.2624 1.2624 1.2624 1.2624 2.0869 2.0869 2.5316 2.5316 2.6534 2.6534 2.6570 2.6570 4.1078 4.1078 4.1298 4.1298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2326 0.3443 ( 5688 PWs) bands (ev): -39.0545 -39.0545 -15.5131 -15.5131 -13.8703 -13.8703 -13.6474 -13.6474 -10.0422 -10.0422 -2.3224 -2.3224 -2.2686 -2.2686 -1.9989 -1.9989 -1.1100 -1.1100 1.1997 1.1997 1.5946 1.5946 2.2137 2.2137 2.4009 2.4009 2.5350 2.5350 2.7122 2.7122 3.8219 3.8219 4.0208 4.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2326-0.5437 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -15.2227 -15.2227 -14.2246 -14.2246 -13.6691 -13.6691 -10.2032 -10.2032 -1.9418 -1.9418 -1.8824 -1.8824 -1.2231 -1.2231 -1.0975 -1.0975 1.1381 1.1381 1.6422 1.6422 1.7995 1.7995 1.9504 1.9504 2.4648 2.4648 2.8319 2.8319 3.0009 3.0009 3.8455 3.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2326-0.3957 ( 5696 PWs) bands (ev): -39.0555 -39.0555 -14.9824 -14.9824 -14.4911 -14.4911 -13.7045 -13.7045 -10.3032 -10.3032 -1.4672 -1.4672 -1.3562 -1.3562 -1.0658 -1.0658 0.0741 0.0741 0.9105 0.9105 0.9390 0.9390 1.6007 1.6007 1.6851 1.6851 1.9331 1.9331 2.3229 2.3229 2.9089 2.9089 3.7298 3.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9685 0.9685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2326-0.2477 ( 5701 PWs) bands (ev): -39.0568 -39.0568 -15.2226 -15.2226 -14.2170 -14.2170 -13.7269 -13.7269 -10.2841 -10.2841 -1.3679 -1.3679 -1.2071 -1.2071 -0.7212 -0.7212 0.0504 0.0504 0.9746 0.9746 1.0293 1.0293 1.0807 1.0807 1.5191 1.5191 1.9540 1.9540 2.1505 2.1505 2.8378 2.8378 3.7942 3.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8687 0.8687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3785-0.1247 ( 5714 PWs) bands (ev): -39.0564 -39.0564 -15.2237 -15.2237 -14.1909 -14.1909 -13.7477 -13.7477 -10.2725 -10.2725 -1.5961 -1.5961 -0.9467 -0.9467 -0.6308 -0.6308 -0.1793 -0.1793 0.2412 0.2412 0.7113 0.7113 1.6277 1.6277 1.7375 1.7375 2.2402 2.2402 2.4293 2.4293 2.7220 2.7220 3.7090 3.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857 0.3785 0.0233 ( 5703 PWs) bands (ev): -39.0558 -39.0558 -15.4328 -15.4328 -14.0050 -14.0050 -13.6494 -13.6494 -10.1418 -10.1418 -2.0820 -2.0820 -1.7113 -1.7113 -1.4426 -1.4426 -0.5203 -0.5203 0.6004 0.6004 1.4431 1.4431 1.7196 1.7196 2.1625 2.1625 2.4988 2.4988 2.5340 2.5340 3.2869 3.2869 3.9017 3.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857 0.3785 0.1713 ( 5688 PWs) bands (ev): -39.0545 -39.0545 -15.5131 -15.5131 -13.8703 -13.8703 -13.6474 -13.6474 -10.0422 -10.0422 -2.3224 -2.3224 -2.2686 -2.2686 -1.9989 -1.9989 -1.1100 -1.1100 1.1997 1.1997 1.5946 1.5946 2.2137 2.2137 2.4009 2.4009 2.5350 2.5350 2.7122 2.7122 3.8219 3.8219 4.0208 4.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3785 0.3193 ( 5713 PWs) bands (ev): -39.0535 -39.0535 -15.4484 -15.4484 -13.7940 -13.7940 -13.7880 -13.7880 -10.0678 -10.0678 -2.2962 -2.2962 -2.2454 -2.2454 -2.1867 -2.1867 -1.4590 -1.4590 1.3651 1.3651 1.8400 1.8400 2.3452 2.3452 2.4031 2.4031 2.6346 2.6346 2.7540 2.7540 3.7775 3.7775 4.0530 4.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3785-0.5687 ( 5712 PWs) bands (ev): -39.0535 -39.0535 -15.2510 -15.2510 -14.0590 -14.0590 -13.7794 -13.7794 -10.1930 -10.1930 -2.1852 -2.1852 -1.8023 -1.8023 -1.6422 -1.6422 -1.4959 -1.4959 1.3526 1.3526 1.8387 1.8387 1.8975 1.8975 2.4355 2.4355 2.5918 2.5918 2.6399 2.6399 3.2855 3.2855 3.8781 3.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3785-0.4207 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -14.9841 -14.9841 -14.3726 -14.3726 -13.8102 -13.8102 -10.3081 -10.3081 -1.7667 -1.7667 -1.3499 -1.3499 -1.1401 -1.1401 -0.6083 -0.6083 0.7665 0.7665 1.5960 1.5960 1.6450 1.6450 1.9160 1.9160 2.3929 2.3929 2.4374 2.4374 2.8483 2.8483 3.6372 3.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.3785-0.2727 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -14.9582 -14.9582 -14.4252 -14.4252 -13.8167 -13.8167 -10.3396 -10.3396 -1.3259 -1.3259 -0.8511 -0.8511 -0.7089 -0.7089 0.0492 0.0492 0.4821 0.4821 0.7924 0.7924 1.2184 1.2184 1.6981 1.6981 2.0215 2.0215 2.3032 2.3032 2.8136 2.8136 3.5623 3.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0442 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4968 0.0249 ( 5698 PWs) bands (ev): -39.0563 -39.0563 -14.8670 -14.8670 -14.5973 -14.5973 -13.7616 -13.7616 -10.3063 -10.3063 -1.1731 -1.1731 -0.4723 -0.4723 -0.2945 -0.2945 0.0063 0.0063 0.1159 0.1159 0.2982 0.2982 1.1494 1.1494 1.7073 1.7073 2.1768 2.1768 2.3484 2.3484 2.8020 2.8020 3.2415 3.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.4968 0.1729 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -15.0836 -15.0836 -14.4235 -14.4235 -13.6674 -13.6674 -10.2583 -10.2583 -1.7108 -1.7108 -1.1645 -1.1645 -0.6674 -0.6674 -0.4086 -0.4086 0.4562 0.4562 0.9796 0.9796 1.5757 1.5757 1.9203 1.9203 2.3262 2.3262 2.3684 2.3684 2.8409 2.8409 3.6214 3.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2857-0.4968 0.3209 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -15.2227 -15.2227 -14.2246 -14.2246 -13.6691 -13.6691 -10.2032 -10.2032 -1.9418 -1.9418 -1.8824 -1.8824 -1.2231 -1.2231 -1.0975 -1.0975 1.1381 1.1381 1.6422 1.6422 1.7995 1.7995 1.9504 1.9504 2.4648 2.4648 2.8319 2.8319 3.0009 3.0009 3.8455 3.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4968 0.4689 ( 5712 PWs) bands (ev): -39.0535 -39.0535 -15.2510 -15.2510 -14.0590 -14.0590 -13.7794 -13.7794 -10.1930 -10.1930 -2.1852 -2.1852 -1.8023 -1.8023 -1.6422 -1.6422 -1.4959 -1.4959 1.3526 1.3526 1.8387 1.8387 1.8975 1.8975 2.4355 2.4355 2.5918 2.5918 2.6399 2.6399 3.2855 3.2855 3.8781 3.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4968-0.4191 ( 5702 PWs) bands (ev): -39.0534 -39.0534 -15.1626 -15.1626 -14.1364 -14.1364 -13.8088 -13.8088 -10.2474 -10.2474 -1.9271 -1.9271 -1.8957 -1.8957 -1.5708 -1.5708 -1.2576 -1.2576 1.3929 1.3929 1.7720 1.7720 1.9676 1.9676 1.9878 1.9878 2.5468 2.5468 2.8803 2.8803 2.9552 2.9552 3.8773 3.8773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7086 0.7086 0.3545 0.3545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4968-0.2711 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -14.9841 -14.9841 -14.3726 -14.3726 -13.8102 -13.8102 -10.3081 -10.3081 -1.7667 -1.7667 -1.3499 -1.3499 -1.1401 -1.1401 -0.6083 -0.6083 0.7665 0.7665 1.5960 1.5960 1.6449 1.6449 1.9160 1.9160 2.3929 2.3929 2.4374 2.4374 2.8483 2.8483 3.6372 3.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4968-0.1231 ( 5707 PWs) bands (ev): -39.0558 -39.0558 -14.7781 -14.7781 -14.6191 -14.6191 -13.8265 -13.8265 -10.3267 -10.3267 -1.2763 -1.2763 -0.8196 -0.8196 -0.2972 -0.2972 -0.1632 -0.1632 0.0508 0.0508 0.9929 0.9929 1.1323 1.1323 1.7238 1.7238 2.2300 2.2300 2.3898 2.3898 2.8256 2.8256 3.2186 3.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3509-0.0000 ( 5708 PWs) bands (ev): -39.0574 -39.0574 -15.0790 -15.0790 -14.4428 -14.4428 -13.7017 -13.7017 -10.2555 -10.2555 -1.2320 -1.2320 -0.4426 -0.4426 -0.3918 -0.3918 -0.1737 -0.1737 0.4264 0.4264 0.6855 0.6855 1.1397 1.1397 1.5439 1.5439 2.1358 2.1358 2.2338 2.2338 2.6867 2.6867 3.2920 3.2920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.3509 0.1480 ( 5715 PWs) bands (ev): -39.0568 -39.0568 -15.0396 -15.0396 -14.4845 -14.4845 -13.6821 -13.6821 -10.2753 -10.2753 -1.3927 -1.3927 -0.8159 -0.8159 -0.6049 -0.6049 0.0739 0.0739 0.7478 0.7478 0.8623 0.8623 1.0570 1.0570 1.5668 1.5668 1.9503 1.9503 2.2333 2.2333 2.7893 2.7893 3.5353 3.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3509 0.2960 ( 5696 PWs) bands (ev): -39.0555 -39.0555 -14.9824 -14.9824 -14.4911 -14.4911 -13.7044 -13.7044 -10.3032 -10.3032 -1.4672 -1.4672 -1.3562 -1.3562 -1.0658 -1.0658 0.0741 0.0741 0.9105 0.9105 0.9390 0.9390 1.6007 1.6007 1.6851 1.6851 1.9331 1.9331 2.3229 2.3229 2.9089 2.9089 3.7298 3.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9685 0.9685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3509 0.4440 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -14.9841 -14.9841 -14.3726 -14.3726 -13.8102 -13.8102 -10.3081 -10.3081 -1.7667 -1.7667 -1.3499 -1.3499 -1.1401 -1.1401 -0.6083 -0.6083 0.7665 0.7665 1.5960 1.5960 1.6450 1.6450 1.9160 1.9160 2.3929 2.3929 2.4374 2.4374 2.8483 2.8483 3.6372 3.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3509-0.4440 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -14.9841 -14.9841 -14.3726 -14.3726 -13.8102 -13.8102 -10.3081 -10.3081 -1.7667 -1.7667 -1.3499 -1.3499 -1.1401 -1.1401 -0.6083 -0.6083 0.7665 0.7665 1.5960 1.5960 1.6450 1.6450 1.9160 1.9160 2.3929 2.3929 2.4374 2.4374 2.8483 2.8483 3.6372 3.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3509-0.2960 ( 5696 PWs) bands (ev): -39.0555 -39.0555 -14.9824 -14.9824 -14.4911 -14.4911 -13.7045 -13.7045 -10.3032 -10.3032 -1.4672 -1.4672 -1.3562 -1.3562 -1.0658 -1.0658 0.0741 0.0741 0.9105 0.9105 0.9390 0.9390 1.6007 1.6007 1.6852 1.6852 1.9331 1.9331 2.3229 2.3229 2.9089 2.9089 3.7298 3.7298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9685 0.9685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.3509-0.1480 ( 5715 PWs) bands (ev): -39.0568 -39.0568 -15.0396 -15.0396 -14.4845 -14.4845 -13.6821 -13.6821 -10.2753 -10.2753 -1.3927 -1.3927 -0.8159 -0.8159 -0.6049 -0.6049 0.0739 0.0739 0.7478 0.7478 0.8623 0.8623 1.0570 1.0570 1.5668 1.5668 1.9503 1.9503 2.2333 2.2333 2.7893 2.7893 3.5353 3.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2050-0.0249 ( 5709 PWs) bands (ev): -39.0588 -39.0588 -15.4176 -15.4176 -14.1899 -14.1899 -13.5491 -13.5491 -10.1529 -10.1529 -1.7390 -1.7390 -1.1320 -1.1320 -0.6359 -0.6359 0.4644 0.4644 0.6407 0.6407 0.7794 0.7794 1.3104 1.3104 1.8001 1.8001 1.9676 1.9676 2.2639 2.2639 2.6520 2.6520 3.6890 3.6890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7080 0.7080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2050 0.1231 ( 5714 PWs) bands (ev): -39.0582 -39.0582 -15.3928 -15.3928 -14.1197 -14.1197 -13.6421 -13.6421 -10.1892 -10.1892 -1.6784 -1.6784 -1.0477 -1.0477 -0.7931 -0.7931 0.0864 0.0864 0.6559 0.6559 1.1530 1.1530 1.3269 1.3269 1.6774 1.6774 2.0170 2.0170 2.3179 2.3179 2.6530 2.6530 3.7202 3.7202 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0604 0.0604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2050 0.2711 ( 5701 PWs) bands (ev): -39.0568 -39.0568 -15.2226 -15.2226 -14.2170 -14.2170 -13.7269 -13.7269 -10.2841 -10.2841 -1.3679 -1.3679 -1.2071 -1.2071 -0.7212 -0.7212 0.0504 0.0504 0.9746 0.9746 1.0293 1.0293 1.0807 1.0807 1.5191 1.5191 1.9540 1.9540 2.1505 2.1505 2.8378 2.8378 3.7942 3.7942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8687 0.8687 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2050 0.4191 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -14.9582 -14.9582 -14.4252 -14.4252 -13.8167 -13.8167 -10.3396 -10.3396 -1.3259 -1.3259 -0.8511 -0.8511 -0.7089 -0.7089 0.0492 0.0492 0.4822 0.4822 0.7924 0.7924 1.2184 1.2184 1.6981 1.6981 2.0215 2.0215 2.3032 2.3032 2.8136 2.8136 3.5623 3.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0442 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2050-0.4689 ( 5707 PWs) bands (ev): -39.0558 -39.0558 -14.7781 -14.7781 -14.6191 -14.6191 -13.8265 -13.8265 -10.3267 -10.3267 -1.2763 -1.2763 -0.8196 -0.8196 -0.2972 -0.2972 -0.1632 -0.1632 0.0508 0.0508 0.9929 0.9929 1.1323 1.1323 1.7238 1.7238 2.2300 2.2300 2.3898 2.3898 2.8255 2.8255 3.2186 3.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2857-0.2050-0.3209 ( 5715 PWs) bands (ev): -39.0568 -39.0568 -15.0396 -15.0396 -14.4845 -14.4845 -13.6821 -13.6821 -10.2753 -10.2753 -1.3927 -1.3927 -0.8159 -0.8159 -0.6049 -0.6049 0.0739 0.0739 0.7478 0.7478 0.8623 0.8623 1.0570 1.0570 1.5668 1.5668 1.9503 1.9503 2.2333 2.2333 2.7893 2.7893 3.5353 3.5353 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8964 0.8964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2050-0.1729 ( 5706 PWs) bands (ev): -39.0582 -39.0582 -15.2896 -15.2896 -14.3362 -14.3362 -13.5466 -13.5466 -10.2033 -10.2033 -1.5517 -1.5517 -1.1941 -1.1941 -0.4266 -0.4266 0.4909 0.4909 0.6017 0.6017 1.1212 1.1212 1.1893 1.1893 1.3229 1.3229 1.8091 1.8091 2.1353 2.1353 2.7805 2.7805 3.7523 3.7523 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0887-0.0748 ( 5719 PWs) bands (ev): -39.0583 -39.0583 -15.2028 -15.2028 -14.5259 -14.5259 -13.4561 -13.4561 -10.1831 -10.1831 -1.5975 -1.5975 -1.0596 -1.0596 0.1186 0.1186 0.1355 0.1355 0.8290 0.8290 0.9599 0.9599 1.1332 1.1332 1.2083 1.2083 1.5942 1.5942 2.0433 2.0433 2.7908 2.7908 3.6959 3.6959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0887 0.0732 ( 5705 PWs) bands (ev): -39.0577 -39.0577 -15.2784 -15.2784 -14.3460 -14.3460 -13.5463 -13.5463 -10.1894 -10.1894 -1.6973 -1.6973 -1.0669 -1.0669 -0.3784 -0.3784 0.0749 0.0749 0.5600 0.5600 0.6923 0.6923 1.3584 1.3584 1.7361 1.7361 1.9456 1.9456 2.3335 2.3335 2.7479 2.7479 3.6404 3.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0887 0.2212 ( 5714 PWs) bands (ev): -39.0564 -39.0564 -15.2237 -15.2237 -14.1909 -14.1909 -13.7477 -13.7477 -10.2725 -10.2725 -1.5961 -1.5961 -0.9467 -0.9467 -0.6308 -0.6308 -0.1793 -0.1793 0.2412 0.2412 0.7113 0.7113 1.6277 1.6277 1.7375 1.7375 2.2402 2.2402 2.4293 2.4293 2.7220 2.7220 3.7090 3.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0887 0.3692 ( 5713 PWs) bands (ev): -39.0553 -39.0553 -15.0627 -15.0627 -14.2447 -14.2447 -13.8583 -13.8583 -10.3672 -10.3672 -1.2255 -1.2255 -1.2069 -1.2069 -0.3783 -0.3783 -0.1626 -0.1626 0.0517 0.0517 0.9640 0.9640 1.0719 1.0719 1.8631 1.8631 1.9230 1.9230 2.5064 2.5064 2.9239 2.9239 3.7870 3.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0887-0.5188 ( 5706 PWs) bands (ev): -39.0553 -39.0553 -14.8910 -14.8910 -14.4359 -14.4359 -13.8711 -13.8711 -10.3755 -10.3755 -1.2596 -1.2596 -0.6213 -0.6213 -0.4136 -0.4136 -0.0757 -0.0757 0.0053 0.0053 0.7670 0.7670 0.8174 0.8174 1.9226 1.9226 1.9468 1.9468 2.5426 2.5426 2.8450 2.8450 3.5657 3.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9852 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0887-0.3708 ( 5698 PWs) bands (ev): -39.0563 -39.0563 -14.8670 -14.8670 -14.5973 -14.5973 -13.7616 -13.7616 -10.3063 -10.3063 -1.1731 -1.1731 -0.4723 -0.4723 -0.2945 -0.2945 0.0063 0.0063 0.1159 0.1159 0.2982 0.2982 1.1494 1.1494 1.7073 1.7073 2.1768 2.1768 2.3484 2.3484 2.8020 2.8020 3.2415 3.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.0887-0.2228 ( 5712 PWs) bands (ev): -39.0577 -39.0577 -15.0261 -15.0261 -14.6302 -14.6302 -13.5570 -13.5570 -10.2308 -10.2308 -1.3930 -1.3930 -0.6889 -0.6889 -0.1475 -0.1475 0.2497 0.2497 0.3496 0.3496 0.8545 0.8545 1.0561 1.0561 1.4385 1.4385 1.8397 1.8397 2.0020 2.0020 2.7743 2.7743 3.4944 3.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1628 0.1628 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0572-0.0997 ( 5705 PWs) bands (ev): -39.0577 -39.0577 -15.2784 -15.2784 -14.3460 -14.3460 -13.5463 -13.5463 -10.1894 -10.1894 -1.6973 -1.6973 -1.0669 -1.0669 -0.3784 -0.3784 0.0749 0.0749 0.5600 0.5600 0.6923 0.6923 1.3584 1.3584 1.7361 1.7361 1.9456 1.9456 2.3335 2.3335 2.7479 2.7479 3.6404 3.6404 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9245 0.9245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0572 0.0483 ( 5701 PWs) bands (ev): -39.0571 -39.0571 -15.4286 -15.4286 -14.1732 -14.1732 -13.5109 -13.5109 -10.1248 -10.1248 -1.9862 -1.9862 -1.6793 -1.6793 -0.9573 -0.9573 0.0230 0.0230 0.4912 0.4912 1.1753 1.1753 1.6348 1.6348 1.7653 1.7653 2.0978 2.0978 2.7220 2.7220 3.0419 3.0419 3.8452 3.8452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0572 0.1963 ( 5703 PWs) bands (ev): -39.0558 -39.0558 -15.4328 -15.4328 -14.0050 -14.0050 -13.6494 -13.6494 -10.1418 -10.1418 -2.0820 -2.0820 -1.7112 -1.7112 -1.4426 -1.4426 -0.5203 -0.5203 0.6004 0.6004 1.4431 1.4431 1.7196 1.7196 2.1625 2.1625 2.4988 2.4988 2.5340 2.5340 3.2869 3.2869 3.9017 3.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286 0.0572 0.3443 ( 5710 PWs) bands (ev): -39.0548 -39.0548 -15.2928 -15.2928 -13.9797 -13.9797 -13.8319 -13.8319 -10.2404 -10.2404 -1.7521 -1.7521 -1.7510 -1.7510 -1.2779 -1.2779 -0.8720 -0.8720 0.6046 0.6046 1.6718 1.6718 1.6910 1.6910 1.9326 1.9326 2.5119 2.5119 2.8255 2.8255 2.9363 2.9363 3.9204 3.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0572-0.5437 ( 5709 PWs) bands (ev): -39.0547 -39.0547 -15.0416 -15.0416 -14.2837 -14.2837 -13.8387 -13.8387 -10.3230 -10.3230 -1.6764 -1.6764 -1.0216 -1.0216 -0.9702 -0.9702 -0.7018 -0.7018 0.5331 0.5331 1.0300 1.0300 1.7437 1.7437 1.9265 1.9265 2.3393 2.3393 2.5773 2.5773 2.8186 2.8186 3.6708 3.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.0572-0.3957 ( 5707 PWs) bands (ev): -39.0558 -39.0558 -14.7781 -14.7781 -14.6191 -14.6191 -13.8265 -13.8265 -10.3267 -10.3267 -1.2763 -1.2763 -0.8196 -0.8196 -0.2972 -0.2972 -0.1632 -0.1632 0.0508 0.0508 0.9929 0.9929 1.1323 1.1323 1.7238 1.7238 2.2300 2.2300 2.3898 2.3898 2.8255 2.8255 3.2186 3.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.0572-0.2477 ( 5707 PWs) bands (ev): -39.0571 -39.0571 -15.0079 -15.0079 -14.5107 -14.5107 -13.7066 -13.7066 -10.2707 -10.2707 -1.1838 -1.1838 -0.5848 -0.5848 -0.3052 -0.3052 -0.0646 -0.0646 0.1377 0.1377 0.9005 0.9005 1.2467 1.2467 1.5149 1.5149 1.9802 1.9802 2.2370 2.2370 2.7206 2.7206 3.2686 3.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4905 0.4905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2031-0.1247 ( 5714 PWs) bands (ev): -39.0564 -39.0564 -15.2237 -15.2237 -14.1909 -14.1909 -13.7477 -13.7477 -10.2725 -10.2725 -1.5961 -1.5961 -0.9467 -0.9467 -0.6308 -0.6308 -0.1793 -0.1793 0.2412 0.2412 0.7113 0.7113 1.6277 1.6277 1.7375 1.7375 2.2402 2.2402 2.4293 2.4293 2.7220 2.7220 3.7090 3.7090 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286 0.2031 0.0233 ( 5703 PWs) bands (ev): -39.0558 -39.0558 -15.4328 -15.4328 -14.0050 -14.0050 -13.6494 -13.6494 -10.1418 -10.1418 -2.0820 -2.0820 -1.7112 -1.7112 -1.4426 -1.4426 -0.5203 -0.5203 0.6004 0.6004 1.4431 1.4431 1.7196 1.7196 2.1625 2.1625 2.4988 2.4988 2.5340 2.5340 3.2869 3.2869 3.9017 3.9017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286 0.2031 0.1713 ( 5688 PWs) bands (ev): -39.0545 -39.0545 -15.5131 -15.5131 -13.8703 -13.8703 -13.6474 -13.6474 -10.0422 -10.0422 -2.3224 -2.3224 -2.2685 -2.2685 -1.9989 -1.9989 -1.1100 -1.1100 1.1997 1.1997 1.5946 1.5946 2.2137 2.2137 2.4009 2.4009 2.5350 2.5350 2.7122 2.7122 3.8219 3.8219 4.0208 4.0208 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2031 0.3193 ( 5713 PWs) bands (ev): -39.0535 -39.0535 -15.4484 -15.4484 -13.7941 -13.7941 -13.7880 -13.7880 -10.0678 -10.0678 -2.2962 -2.2962 -2.2454 -2.2454 -2.1867 -2.1867 -1.4590 -1.4590 1.3651 1.3651 1.8400 1.8400 2.3452 2.3452 2.4031 2.4031 2.6346 2.6346 2.7540 2.7540 3.7775 3.7775 4.0530 4.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2031-0.5687 ( 5712 PWs) bands (ev): -39.0535 -39.0535 -15.2510 -15.2510 -14.0590 -14.0590 -13.7794 -13.7794 -10.1930 -10.1930 -2.1852 -2.1852 -1.8023 -1.8023 -1.6422 -1.6422 -1.4959 -1.4959 1.3526 1.3526 1.8387 1.8387 1.8975 1.8975 2.4355 2.4355 2.5918 2.5918 2.6399 2.6399 3.2855 3.2855 3.8781 3.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2031-0.4207 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -14.9841 -14.9841 -14.3726 -14.3726 -13.8102 -13.8102 -10.3081 -10.3081 -1.7667 -1.7667 -1.3499 -1.3499 -1.1401 -1.1401 -0.6083 -0.6083 0.7665 0.7665 1.5960 1.5960 1.6450 1.6450 1.9160 1.9160 2.3929 2.3929 2.4374 2.4374 2.8483 2.8483 3.6372 3.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2031-0.2727 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -14.9582 -14.9582 -14.4252 -14.4252 -13.8167 -13.8167 -10.3396 -10.3396 -1.3259 -1.3259 -0.8511 -0.8511 -0.7089 -0.7089 0.0492 0.0492 0.4821 0.4821 0.7924 0.7924 1.2184 1.2184 1.6981 1.6981 2.0215 2.0215 2.3032 2.3032 2.8136 2.8136 3.5623 3.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0442 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3490-0.1496 ( 5713 PWs) bands (ev): -39.0553 -39.0553 -15.0627 -15.0627 -14.2447 -14.2447 -13.8583 -13.8583 -10.3672 -10.3672 -1.2255 -1.2255 -1.2069 -1.2069 -0.3783 -0.3783 -0.1626 -0.1626 0.0517 0.0517 0.9640 0.9640 1.0719 1.0719 1.8631 1.8631 1.9230 1.9230 2.5064 2.5064 2.9239 2.9239 3.7870 3.7870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9847 0.9847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3490-0.0016 ( 5710 PWs) bands (ev): -39.0548 -39.0548 -15.2928 -15.2928 -13.9797 -13.9797 -13.8319 -13.8319 -10.2404 -10.2404 -1.7521 -1.7521 -1.7510 -1.7510 -1.2779 -1.2779 -0.8720 -0.8720 0.6046 0.6046 1.6718 1.6718 1.6910 1.6910 1.9326 1.9326 2.5119 2.5119 2.8255 2.8255 2.9363 2.9363 3.9204 3.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9695 0.9695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3490 0.1464 ( 5713 PWs) bands (ev): -39.0535 -39.0535 -15.4484 -15.4484 -13.7941 -13.7941 -13.7880 -13.7880 -10.0678 -10.0678 -2.2962 -2.2962 -2.2454 -2.2454 -2.1867 -2.1867 -1.4590 -1.4590 1.3651 1.3651 1.8400 1.8400 2.3452 2.3452 2.4031 2.4031 2.6346 2.6346 2.7540 2.7540 3.7775 3.7775 4.0530 4.0530 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3490 0.2944 ( 5731 PWs) bands (ev): -39.0525 -39.0525 -15.4783 -15.4783 -13.7598 -13.7598 -13.7598 -13.7598 -9.9875 -9.9875 -2.5466 -2.5466 -2.5425 -2.5425 -2.4621 -2.4621 -1.7730 -1.7730 1.8304 1.8304 1.8317 1.8317 2.6155 2.6155 2.6363 2.6363 2.7742 2.7742 2.7791 2.7791 4.0914 4.0914 4.1122 4.1122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3490-0.5936 ( 5723 PWs) bands (ev): -39.0525 -39.0525 -15.3741 -15.3741 -13.8883 -13.8883 -13.7692 -13.7692 -10.0751 -10.0751 -2.4089 -2.4089 -2.3622 -2.3622 -2.1954 -2.1954 -1.7800 -1.7800 1.8397 1.8397 1.8646 1.8646 2.4624 2.4624 2.5444 2.5444 2.6496 2.6496 2.7963 2.7963 3.7921 3.7921 4.0276 4.0276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3490-0.4456 ( 5702 PWs) bands (ev): -39.0534 -39.0534 -15.1626 -15.1626 -14.1364 -14.1364 -13.8088 -13.8088 -10.2474 -10.2474 -1.9271 -1.9271 -1.8957 -1.8957 -1.5708 -1.5708 -1.2576 -1.2576 1.3929 1.3929 1.7720 1.7720 1.9676 1.9676 1.9878 1.9878 2.5468 2.5468 2.8803 2.8803 2.9552 2.9552 3.8773 3.8773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7086 0.7086 0.3545 0.3545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.3490-0.2976 ( 5706 PWs) bands (ev): -39.0547 -39.0547 -14.9627 -14.9627 -14.3570 -14.3570 -13.8482 -13.8482 -10.3697 -10.3697 -1.3191 -1.3191 -1.3076 -1.3076 -1.0344 -1.0344 -0.1316 -0.1316 0.5996 0.5996 1.1587 1.1587 1.2106 1.2106 1.9212 1.9212 1.9266 1.9266 2.5012 2.5012 2.9534 2.9534 3.7617 3.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5263-0.0000 ( 5706 PWs) bands (ev): -39.0553 -39.0553 -14.8910 -14.8910 -14.4359 -14.4359 -13.8711 -13.8711 -10.3755 -10.3755 -1.2596 -1.2596 -0.6213 -0.6213 -0.4136 -0.4136 -0.0757 -0.0757 0.0053 0.0053 0.7670 0.7670 0.8174 0.8174 1.9226 1.9226 1.9468 1.9468 2.5426 2.5426 2.8450 2.8450 3.5657 3.5657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9852 0.9852 0.9182 0.9182 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5263 0.1480 ( 5709 PWs) bands (ev): -39.0547 -39.0547 -15.0416 -15.0416 -14.2837 -14.2837 -13.8387 -13.8387 -10.3230 -10.3230 -1.6764 -1.6764 -1.0216 -1.0216 -0.9702 -0.9702 -0.7018 -0.7018 0.5331 0.5331 1.0300 1.0300 1.7437 1.7437 1.9265 1.9265 2.3393 2.3393 2.5773 2.5773 2.8186 2.8186 3.6708 3.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5263 0.2960 ( 5712 PWs) bands (ev): -39.0535 -39.0535 -15.2510 -15.2510 -14.0590 -14.0590 -13.7794 -13.7794 -10.1930 -10.1930 -2.1852 -2.1852 -1.8023 -1.8023 -1.6422 -1.6422 -1.4959 -1.4959 1.3526 1.3526 1.8387 1.8387 1.8975 1.8975 2.4355 2.4355 2.5918 2.5918 2.6399 2.6399 3.2855 3.2855 3.8781 3.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5263 0.4440 ( 5723 PWs) bands (ev): -39.0525 -39.0525 -15.3741 -15.3741 -13.8883 -13.8883 -13.7692 -13.7692 -10.0751 -10.0751 -2.4089 -2.4089 -2.3622 -2.3622 -2.1954 -2.1954 -1.7800 -1.7800 1.8397 1.8397 1.8646 1.8646 2.4624 2.4624 2.5444 2.5444 2.6496 2.6496 2.7963 2.7963 3.7921 3.7921 4.0276 4.0276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5263-0.4440 ( 5723 PWs) bands (ev): -39.0525 -39.0525 -15.3741 -15.3741 -13.8883 -13.8883 -13.7692 -13.7692 -10.0751 -10.0751 -2.4089 -2.4089 -2.3623 -2.3623 -2.1954 -2.1954 -1.7800 -1.7800 1.8397 1.8397 1.8647 1.8647 2.4624 2.4624 2.5444 2.5444 2.6496 2.6496 2.7963 2.7963 3.7921 3.7921 4.0276 4.0276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5263-0.2960 ( 5712 PWs) bands (ev): -39.0535 -39.0535 -15.2510 -15.2510 -14.0590 -14.0590 -13.7794 -13.7794 -10.1930 -10.1930 -2.1852 -2.1852 -1.8023 -1.8023 -1.6422 -1.6422 -1.4959 -1.4959 1.3526 1.3526 1.8387 1.8387 1.8975 1.8975 2.4355 2.4355 2.5918 2.5918 2.6399 2.6399 3.2855 3.2855 3.8781 3.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.5263-0.1480 ( 5709 PWs) bands (ev): -39.0547 -39.0547 -15.0416 -15.0416 -14.2837 -14.2837 -13.8387 -13.8387 -10.3230 -10.3230 -1.6764 -1.6764 -1.0216 -1.0216 -0.9702 -0.9702 -0.7018 -0.7018 0.5331 0.5331 1.0300 1.0300 1.7437 1.7437 1.9265 1.9265 2.3393 2.3393 2.5773 2.5773 2.8186 2.8186 3.6708 3.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3804-0.0249 ( 5698 PWs) bands (ev): -39.0563 -39.0563 -14.8670 -14.8670 -14.5973 -14.5973 -13.7616 -13.7616 -10.3063 -10.3063 -1.1731 -1.1731 -0.4723 -0.4723 -0.2945 -0.2945 0.0063 0.0063 0.1159 0.1159 0.2982 0.2982 1.1494 1.1494 1.7073 1.7073 2.1768 2.1768 2.3484 2.3484 2.8020 2.8020 3.2415 3.2415 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3804 0.1231 ( 5707 PWs) bands (ev): -39.0558 -39.0558 -14.7781 -14.7781 -14.6191 -14.6191 -13.8265 -13.8265 -10.3267 -10.3267 -1.2763 -1.2763 -0.8196 -0.8196 -0.2972 -0.2972 -0.1632 -0.1632 0.0508 0.0508 0.9929 0.9929 1.1323 1.1323 1.7238 1.7238 2.2300 2.2300 2.3898 2.3898 2.8255 2.8255 3.2186 3.2186 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4286-0.3804 0.2711 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -14.9841 -14.9841 -14.3726 -14.3726 -13.8102 -13.8102 -10.3081 -10.3081 -1.7667 -1.7667 -1.3499 -1.3499 -1.1401 -1.1401 -0.6083 -0.6083 0.7665 0.7665 1.5960 1.5960 1.6450 1.6450 1.9160 1.9160 2.3929 2.3929 2.4374 2.4374 2.8483 2.8483 3.6372 3.6372 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3804 0.4191 ( 5702 PWs) bands (ev): -39.0534 -39.0534 -15.1626 -15.1626 -14.1364 -14.1364 -13.8088 -13.8088 -10.2474 -10.2474 -1.9271 -1.9271 -1.8957 -1.8957 -1.5708 -1.5708 -1.2576 -1.2576 1.3929 1.3929 1.7720 1.7720 1.9676 1.9676 1.9878 1.9878 2.5468 2.5468 2.8803 2.8803 2.9552 2.9552 3.8773 3.8773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7085 0.7085 0.3545 0.3545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3804-0.4689 ( 5712 PWs) bands (ev): -39.0535 -39.0535 -15.2510 -15.2510 -14.0590 -14.0590 -13.7794 -13.7794 -10.1930 -10.1930 -2.1852 -2.1852 -1.8023 -1.8023 -1.6422 -1.6422 -1.4959 -1.4959 1.3526 1.3526 1.8387 1.8387 1.8975 1.8975 2.4355 2.4355 2.5918 2.5918 2.6399 2.6399 3.2855 3.2855 3.8781 3.8781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3804-0.3209 ( 5701 PWs) bands (ev): -39.0545 -39.0545 -15.2227 -15.2227 -14.2246 -14.2246 -13.6691 -13.6691 -10.2032 -10.2032 -1.9418 -1.9418 -1.8824 -1.8824 -1.2231 -1.2231 -1.0975 -1.0975 1.1381 1.1381 1.6422 1.6422 1.7996 1.7996 1.9504 1.9504 2.4648 2.4648 2.8319 2.8319 3.0009 3.0009 3.8456 3.8456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8958 0.8958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.3804-0.1729 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -15.0836 -15.0836 -14.4235 -14.4235 -13.6674 -13.6674 -10.2583 -10.2583 -1.7108 -1.7108 -1.1645 -1.1645 -0.6674 -0.6674 -0.4086 -0.4086 0.4562 0.4562 0.9796 0.9796 1.5757 1.5757 1.9203 1.9203 2.3262 2.3262 2.3684 2.3684 2.8409 2.8409 3.6214 3.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286-0.2346-0.0499 ( 5712 PWs) bands (ev): -39.0577 -39.0577 -15.0261 -15.0261 -14.6302 -14.6302 -13.5570 -13.5570 -10.2308 -10.2308 -1.3930 -1.3930 -0.6889 -0.6889 -0.1475 -0.1475 0.2497 0.2497 0.3496 0.3496 0.8545 0.8545 1.0561 1.0561 1.4385 1.4385 1.8397 1.8397 2.0020 2.0020 2.7743 2.7743 3.4944 3.4944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1628 0.1628 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2346 0.0981 ( 5707 PWs) bands (ev): -39.0571 -39.0571 -15.0079 -15.0079 -14.5107 -14.5107 -13.7066 -13.7066 -10.2707 -10.2707 -1.1838 -1.1838 -0.5848 -0.5848 -0.3052 -0.3052 -0.0646 -0.0646 0.1377 0.1377 0.9005 0.9005 1.2467 1.2467 1.5149 1.5149 1.9802 1.9802 2.2370 2.2370 2.7206 2.7206 3.2686 3.2686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4905 0.4905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2346 0.2461 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -14.9582 -14.9582 -14.4252 -14.4252 -13.8167 -13.8167 -10.3396 -10.3396 -1.3259 -1.3259 -0.8511 -0.8511 -0.7089 -0.7089 0.0492 0.0492 0.4822 0.4822 0.7924 0.7924 1.2184 1.2184 1.6981 1.6981 2.0215 2.0215 2.3032 2.3032 2.8136 2.8136 3.5623 3.5623 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0442 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2346 0.3941 ( 5706 PWs) bands (ev): -39.0547 -39.0547 -14.9627 -14.9627 -14.3570 -14.3570 -13.8482 -13.8482 -10.3697 -10.3697 -1.3191 -1.3191 -1.3076 -1.3076 -1.0344 -1.0344 -0.1316 -0.1316 0.5996 0.5996 1.1587 1.1587 1.2106 1.2106 1.9212 1.9212 1.9266 1.9266 2.5012 2.5012 2.9534 2.9534 3.7617 3.7617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9866 0.9866 0.9802 0.9802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2346-0.4939 ( 5709 PWs) bands (ev): -39.0547 -39.0547 -15.0416 -15.0416 -14.2837 -14.2837 -13.8387 -13.8387 -10.3230 -10.3230 -1.6764 -1.6764 -1.0216 -1.0216 -0.9702 -0.9702 -0.7018 -0.7018 0.5331 0.5331 1.0300 1.0300 1.7437 1.7437 1.9265 1.9265 2.3393 2.3393 2.5773 2.5773 2.8186 2.8186 3.6708 3.6708 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9803 0.9803 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2346-0.3459 ( 5704 PWs) bands (ev): -39.0558 -39.0558 -15.0836 -15.0836 -14.4235 -14.4235 -13.6674 -13.6674 -10.2583 -10.2583 -1.7108 -1.7108 -1.1645 -1.1645 -0.6674 -0.6674 -0.4086 -0.4086 0.4562 0.4562 0.9796 0.9796 1.5758 1.5758 1.9203 1.9203 2.3262 2.3262 2.3684 2.3684 2.8409 2.8409 3.6214 3.6214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4286-0.2346-0.1979 ( 5693 PWs) bands (ev): -39.0571 -39.0571 -15.0572 -15.0572 -14.6023 -14.6023 -13.5290 -13.5290 -10.2285 -10.2285 -1.5603 -1.5603 -1.1660 -1.1660 -0.1695 -0.1695 0.2568 0.2568 0.3106 0.3106 1.0043 1.0043 1.2425 1.2425 1.3264 1.3264 2.0191 2.0191 2.1519 2.1519 2.8441 2.8441 3.6908 3.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0522 0.0522 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9797 ev ! total energy = -131.49807829 Ry Harris-Foulkes estimate = -131.49807829 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -33.01434310 Ry hartree contribution = 28.36144042 Ry xc contribution = -30.27183108 Ry ewald contribution = -96.57299480 Ry smearing contrib. (-TS) = -0.00034974 Ry convergence has been achieved in 23 iterations Writing output data file LiNO3.save init_run : 4.21s CPU 4.35s WALL ( 1 calls) electrons : 231.67s CPU 236.43s WALL ( 1 calls) Called by init_run: wfcinit : 4.10s CPU 4.19s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 196.34s CPU 200.62s WALL ( 23 calls) sum_band : 35.00s CPU 35.44s WALL ( 23 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 24 calls) v_h : 0.00s CPU 0.01s WALL ( 24 calls) v_xc : 0.08s CPU 0.07s WALL ( 24 calls) newd : 0.19s CPU 0.19s WALL ( 24 calls) mix_rho : 0.06s CPU 0.06s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.74s WALL ( 8084 calls) cegterg : 189.64s CPU 192.63s WALL ( 3956 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.36s WALL ( 3956 calls) addusdens : 0.16s CPU 0.16s WALL ( 23 calls) Called by *egterg: h_psi : 146.38s CPU 148.86s WALL ( 10660 calls) s_psi : 2.79s CPU 2.79s WALL ( 10660 calls) g_psi : 0.27s CPU 0.34s WALL ( 6532 calls) cdiaghg : 27.77s CPU 28.19s WALL ( 10488 calls) cegterg:over : 4.35s CPU 4.31s WALL ( 6532 calls) cegterg:upda : 3.33s CPU 3.39s WALL ( 6532 calls) cegterg:last : 1.90s CPU 1.90s WALL ( 3956 calls) cdiaghg:chol : 1.65s CPU 1.71s WALL ( 10488 calls) cdiaghg:inve : 0.42s CPU 0.46s WALL ( 10488 calls) cdiaghg:para : 1.86s CPU 1.96s WALL ( 20976 calls) Called by h_psi: h_psi:vloc : 137.67s CPU 140.08s WALL ( 10660 calls) h_psi:vnl : 8.34s CPU 8.39s WALL ( 10660 calls) add_vuspsi : 3.37s CPU 3.30s WALL ( 10660 calls) General routines calbec : 6.66s CPU 6.83s WALL ( 14616 calls) fft : 0.10s CPU 0.10s WALL ( 452 calls) fftw : 159.88s CPU 162.41s WALL ( 1502392 calls) Parallel routines fft_scatter : 53.92s CPU 55.32s WALL ( 1502844 calls) PWSCF : 4m 2.87s CPU 4m11.55s WALL This run was terminated on: 20:40: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=