Program PWSCF v.5.1.1 starts on 18Jul2015 at 0: 6: 5 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 108 108 35 2020 2020 379 Max 109 109 36 2021 2021 380 Sum 3459 3459 1129 64659 64659 12145 bravais-lattice index = 14 lattice parameter (alat) = 18.4689 a.u. unit-cell volume = 1355.7908 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 18.468877 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.885657 celldm(5)= -0.885657 celldm(6)= 0.771315 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.771315 0.636454 0.000000 ) a(3) = ( -0.885657 -0.318227 0.338146 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.211894 1.478652 ) b(2) = ( 0.000000 1.571205 1.478652 ) b(3) = ( 0.000000 0.000000 2.957303 ) PseudoPot. # 1 for La read from file: /home/autes/Pseudo/La.rel-pbe-n-nc.UPF MD5 check sum: 6f08dcd1d72f485b2e849640f263b2b9 Pseudo is Norm-conserving + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1253 points, 6 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 l(5) = 3 l(6) = 3 PseudoPot. # 2 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 atomic species valence mass pseudopotential La 3.00 138.90550 La( 1.00) Bi 5.00 208.98040 Bi( 1.00) 4 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 s_h -s_h i -i G_3+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_4+ 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_3- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 imaginary part E -E C2 -C2 s_h -s_h i -i G_3+ 0.00 0.00 1.00 -1.00 1.00 -1.00 0.00 0.00 G_4+ 0.00 0.00 -1.00 1.00 -1.00 1.00 0.00 0.00 G_3- 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 the symmetry operations in each class: E 1 C2 2 i 3 s_h 4 -E -1 -C2 -2 -i -3 -s_h -4 Cartesian axes number of k points= 132 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.3696629), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.7393258), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 1.1089886), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -1.4786515), wk = 0.0034722 k( 6) = ( 0.0000000 0.2618676 0.2464419), wk = 0.0069444 k( 7) = ( 0.0000000 0.2618676 0.6161048), wk = 0.0069444 k( 8) = ( 0.0000000 0.2618676 0.9857677), wk = 0.0069444 k( 9) = ( 0.0000000 0.2618676 1.3554305), wk = 0.0069444 k( 10) = ( 0.0000000 0.2618676 -1.2322096), wk = 0.0069444 k( 11) = ( 0.0000000 0.2618676 -0.8625467), wk = 0.0069444 k( 12) = ( 0.0000000 0.2618676 -0.4928838), wk = 0.0069444 k( 13) = ( 0.0000000 0.2618676 -0.1232210), wk = 0.0069444 k( 14) = ( 0.0000000 0.5237351 0.4928838), wk = 0.0069444 k( 15) = ( 0.0000000 0.5237351 0.8625467), wk = 0.0069444 k( 16) = ( 0.0000000 0.5237351 1.2322096), wk = 0.0069444 k( 17) = ( 0.0000000 0.5237351 1.6018725), wk = 0.0069444 k( 18) = ( 0.0000000 0.5237351 -0.9857677), wk = 0.0069444 k( 19) = ( 0.0000000 0.5237351 -0.6161048), wk = 0.0069444 k( 20) = ( 0.0000000 0.5237351 -0.2464419), wk = 0.0069444 k( 21) = ( 0.0000000 0.5237351 0.1232210), wk = 0.0069444 k( 22) = ( 0.0000000 -0.7856027 -0.7393258), wk = 0.0069444 k( 23) = ( 0.0000000 -0.7856027 -0.3696629), wk = 0.0138889 k( 24) = ( 0.0000000 -0.7856027 0.0000000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.2019823 0.2464419), wk = 0.0069444 k( 26) = ( 0.1666667 -0.2019823 0.6161048), wk = 0.0069444 k( 27) = ( 0.1666667 -0.2019823 0.9857677), wk = 0.0069444 k( 28) = ( 0.1666667 -0.2019823 1.3554305), wk = 0.0069444 k( 29) = ( 0.1666667 -0.2019823 -1.2322096), wk = 0.0069444 k( 30) = ( 0.1666667 -0.2019823 -0.8625467), wk = 0.0069444 k( 31) = ( 0.1666667 -0.2019823 -0.4928838), wk = 0.0069444 k( 32) = ( 0.1666667 -0.2019823 -0.1232210), wk = 0.0069444 k( 33) = ( 0.1666667 0.0598853 0.4928838), wk = 0.0069444 k( 34) = ( 0.1666667 0.0598853 0.8625467), wk = 0.0069444 k( 35) = ( 0.1666667 0.0598853 1.2322096), wk = 0.0069444 k( 36) = ( 0.1666667 0.0598853 1.6018725), wk = 0.0069444 k( 37) = ( 0.1666667 0.0598853 -0.9857677), wk = 0.0069444 k( 38) = ( 0.1666667 0.0598853 -0.6161048), wk = 0.0069444 k( 39) = ( 0.1666667 0.0598853 -0.2464419), wk = 0.0069444 k( 40) = ( 0.1666667 0.0598853 0.1232210), wk = 0.0069444 k( 41) = ( 0.1666667 0.3217528 0.7393258), wk = 0.0138889 k( 42) = ( 0.1666667 0.3217528 1.1089886), wk = 0.0138889 k( 43) = ( 0.1666667 0.3217528 1.4786515), wk = 0.0069444 k( 44) = ( 0.1666667 0.3217528 -0.3696629), wk = 0.0138889 k( 45) = ( 0.1666667 0.3217528 -0.0000000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.9875850 -0.4928838), wk = 0.0069444 k( 47) = ( 0.1666667 -0.9875850 -0.1232210), wk = 0.0069444 k( 48) = ( 0.1666667 -0.9875850 0.2464419), wk = 0.0069444 k( 49) = ( 0.1666667 -0.9875850 0.6161048), wk = 0.0069444 k( 50) = ( 0.1666667 -0.9875850 -1.9715353), wk = 0.0069444 k( 51) = ( 0.1666667 -0.9875850 -1.6018725), wk = 0.0069444 k( 52) = ( 0.1666667 -0.9875850 -1.2322096), wk = 0.0069444 k( 53) = ( 0.1666667 -0.9875850 -0.8625467), wk = 0.0069444 k( 54) = ( 0.1666667 -0.7257174 -0.2464419), wk = 0.0069444 k( 55) = ( 0.1666667 -0.7257174 0.1232210), wk = 0.0069444 k( 56) = ( 0.1666667 -0.7257174 0.4928838), wk = 0.0069444 k( 57) = ( 0.1666667 -0.7257174 0.8625467), wk = 0.0069444 k( 58) = ( 0.1666667 -0.7257174 -1.7250934), wk = 0.0069444 k( 59) = ( 0.1666667 -0.7257174 -1.3554305), wk = 0.0069444 k( 60) = ( 0.1666667 -0.7257174 -0.9857677), wk = 0.0069444 k( 61) = ( 0.1666667 -0.7257174 -0.6161048), wk = 0.0069444 k( 62) = ( 0.1666667 -0.4638499 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.4638499 0.3696629), wk = 0.0138889 k( 64) = ( 0.1666667 -0.4638499 0.7393258), wk = 0.0138889 k( 65) = ( 0.1666667 -0.4638499 1.1089886), wk = 0.0138889 k( 66) = ( 0.1666667 -0.4638499 -1.4786515), wk = 0.0069444 k( 67) = ( 0.3333333 -0.4039646 0.4928838), wk = 0.0069444 k( 68) = ( 0.3333333 -0.4039646 0.8625467), wk = 0.0069444 k( 69) = ( 0.3333333 -0.4039646 1.2322096), wk = 0.0069444 k( 70) = ( 0.3333333 -0.4039646 1.6018725), wk = 0.0069444 k( 71) = ( 0.3333333 -0.4039646 -0.9857677), wk = 0.0069444 k( 72) = ( 0.3333333 -0.4039646 -0.6161048), wk = 0.0069444 k( 73) = ( 0.3333333 -0.4039646 -0.2464419), wk = 0.0069444 k( 74) = ( 0.3333333 -0.4039646 0.1232210), wk = 0.0069444 k( 75) = ( 0.3333333 -0.1420970 0.7393258), wk = 0.0138889 k( 76) = ( 0.3333333 -0.1420970 1.1089886), wk = 0.0138889 k( 77) = ( 0.3333333 -0.1420970 1.4786515), wk = 0.0069444 k( 78) = ( 0.3333333 -0.1420970 -0.3696629), wk = 0.0138889 k( 79) = ( 0.3333333 -0.1420970 -0.0000000), wk = 0.0069444 k( 80) = ( 0.3333333 0.1197706 0.9857677), wk = 0.0069444 k( 81) = ( 0.3333333 0.1197706 1.3554305), wk = 0.0069444 k( 82) = ( 0.3333333 0.1197706 1.7250934), wk = 0.0069444 k( 83) = ( 0.3333333 0.1197706 2.0947563), wk = 0.0069444 k( 84) = ( 0.3333333 0.1197706 -0.4928838), wk = 0.0069444 k( 85) = ( 0.3333333 0.1197706 -0.1232210), wk = 0.0069444 k( 86) = ( 0.3333333 0.1197706 0.2464419), wk = 0.0069444 k( 87) = ( 0.3333333 0.1197706 0.6161048), wk = 0.0069444 k( 88) = ( 0.3333333 -1.1895673 -0.2464419), wk = 0.0069444 k( 89) = ( 0.3333333 -1.1895673 0.1232210), wk = 0.0069444 k( 90) = ( 0.3333333 -1.1895673 0.4928838), wk = 0.0069444 k( 91) = ( 0.3333333 -1.1895673 0.8625467), wk = 0.0069444 k( 92) = ( 0.3333333 -1.1895673 -1.7250934), wk = 0.0069444 k( 93) = ( 0.3333333 -1.1895673 -1.3554305), wk = 0.0069444 k( 94) = ( 0.3333333 -1.1895673 -0.9857677), wk = 0.0069444 k( 95) = ( 0.3333333 -1.1895673 -0.6161048), wk = 0.0069444 k( 96) = ( 0.3333333 -0.9276997 -0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.9276997 0.3696629), wk = 0.0138889 k( 98) = ( 0.3333333 -0.9276997 0.7393258), wk = 0.0138889 k( 99) = ( 0.3333333 -0.9276997 1.1089886), wk = 0.0138889 k( 100) = ( 0.3333333 -0.9276997 -1.4786515), wk = 0.0069444 k( 101) = ( 0.3333333 -0.6658322 0.2464419), wk = 0.0069444 k( 102) = ( 0.3333333 -0.6658322 0.6161048), wk = 0.0069444 k( 103) = ( 0.3333333 -0.6658322 0.9857677), wk = 0.0069444 k( 104) = ( 0.3333333 -0.6658322 1.3554305), wk = 0.0069444 k( 105) = ( 0.3333333 -0.6658322 -1.2322096), wk = 0.0069444 k( 106) = ( 0.3333333 -0.6658322 -0.8625467), wk = 0.0069444 k( 107) = ( 0.3333333 -0.6658322 -0.4928838), wk = 0.0069444 k( 108) = ( 0.3333333 -0.6658322 -0.1232210), wk = 0.0069444 k( 109) = ( -0.5000000 0.6059469 -0.7393258), wk = 0.0069444 k( 110) = ( -0.5000000 0.6059469 -0.3696629), wk = 0.0138889 k( 111) = ( -0.5000000 0.6059469 0.0000000), wk = 0.0069444 k( 112) = ( -0.5000000 0.8678145 -0.4928838), wk = 0.0069444 k( 113) = ( -0.5000000 0.8678145 -0.1232210), wk = 0.0069444 k( 114) = ( -0.5000000 0.8678145 0.2464419), wk = 0.0069444 k( 115) = ( -0.5000000 0.8678145 0.6161048), wk = 0.0069444 k( 116) = ( -0.5000000 0.8678145 -1.9715353), wk = 0.0069444 k( 117) = ( -0.5000000 0.8678145 -1.6018725), wk = 0.0069444 k( 118) = ( -0.5000000 0.8678145 -1.2322096), wk = 0.0069444 k( 119) = ( -0.5000000 0.8678145 -0.8625467), wk = 0.0069444 k( 120) = ( -0.5000000 1.1296820 -0.2464419), wk = 0.0069444 k( 121) = ( -0.5000000 1.1296820 0.1232210), wk = 0.0069444 k( 122) = ( -0.5000000 1.1296820 0.4928838), wk = 0.0069444 k( 123) = ( -0.5000000 1.1296820 0.8625467), wk = 0.0069444 k( 124) = ( -0.5000000 1.1296820 -1.7250934), wk = 0.0069444 k( 125) = ( -0.5000000 1.1296820 -1.3554305), wk = 0.0069444 k( 126) = ( -0.5000000 1.1296820 -0.9857677), wk = 0.0069444 k( 127) = ( -0.5000000 1.1296820 -0.6161048), wk = 0.0069444 k( 128) = ( -0.5000000 -0.1796558 -1.4786515), wk = 0.0034722 k( 129) = ( -0.5000000 -0.1796558 -1.1089886), wk = 0.0069444 k( 130) = ( -0.5000000 -0.1796558 -0.7393258), wk = 0.0069444 k( 131) = ( -0.5000000 -0.1796558 -0.3696629), wk = 0.0069444 k( 132) = ( -0.5000000 -0.1796558 -2.9573030), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034722 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0069444 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0069444 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0069444 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034722 k( 6) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0069444 k( 7) = ( 0.0000000 0.1666667 0.1250000), wk = 0.0069444 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0069444 k( 9) = ( 0.0000000 0.1666667 0.3750000), wk = 0.0069444 k( 10) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0069444 k( 11) = ( 0.0000000 0.1666667 -0.3750000), wk = 0.0069444 k( 12) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0069444 k( 13) = ( 0.0000000 0.1666667 -0.1250000), wk = 0.0069444 k( 14) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0069444 k( 15) = ( 0.0000000 0.3333333 0.1250000), wk = 0.0069444 k( 16) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0069444 k( 17) = ( 0.0000000 0.3333333 0.3750000), wk = 0.0069444 k( 18) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0069444 k( 19) = ( 0.0000000 0.3333333 -0.3750000), wk = 0.0069444 k( 20) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0069444 k( 21) = ( 0.0000000 0.3333333 -0.1250000), wk = 0.0069444 k( 22) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0069444 k( 23) = ( 0.0000000 -0.5000000 0.1250000), wk = 0.0138889 k( 24) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0069444 k( 25) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0069444 k( 26) = ( 0.1666667 -0.0000000 0.1250000), wk = 0.0069444 k( 27) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0069444 k( 28) = ( 0.1666667 -0.0000000 0.3750000), wk = 0.0069444 k( 29) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0069444 k( 30) = ( 0.1666667 -0.0000000 -0.3750000), wk = 0.0069444 k( 31) = ( 0.1666667 -0.0000000 -0.2500000), wk = 0.0069444 k( 32) = ( 0.1666667 -0.0000000 -0.1250000), wk = 0.0069444 k( 33) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0069444 k( 34) = ( 0.1666667 0.1666667 0.1250000), wk = 0.0069444 k( 35) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0069444 k( 36) = ( 0.1666667 0.1666667 0.3750000), wk = 0.0069444 k( 37) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0069444 k( 38) = ( 0.1666667 0.1666667 -0.3750000), wk = 0.0069444 k( 39) = ( 0.1666667 0.1666667 -0.2500000), wk = 0.0069444 k( 40) = ( 0.1666667 0.1666667 -0.1250000), wk = 0.0069444 k( 41) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0138889 k( 42) = ( 0.1666667 0.3333333 0.1250000), wk = 0.0138889 k( 43) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0069444 k( 44) = ( 0.1666667 0.3333333 -0.3750000), wk = 0.0138889 k( 45) = ( 0.1666667 0.3333333 -0.2500000), wk = 0.0069444 k( 46) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0069444 k( 47) = ( 0.1666667 -0.5000000 0.1250000), wk = 0.0069444 k( 48) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0069444 k( 49) = ( 0.1666667 -0.5000000 0.3750000), wk = 0.0069444 k( 50) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0069444 k( 51) = ( 0.1666667 -0.5000000 -0.3750000), wk = 0.0069444 k( 52) = ( 0.1666667 -0.5000000 -0.2500000), wk = 0.0069444 k( 53) = ( 0.1666667 -0.5000000 -0.1250000), wk = 0.0069444 k( 54) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0069444 k( 55) = ( 0.1666667 -0.3333333 0.1250000), wk = 0.0069444 k( 56) = ( 0.1666667 -0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.1666667 -0.3333333 0.3750000), wk = 0.0069444 k( 58) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0069444 k( 59) = ( 0.1666667 -0.3333333 -0.3750000), wk = 0.0069444 k( 60) = ( 0.1666667 -0.3333333 -0.2500000), wk = 0.0069444 k( 61) = ( 0.1666667 -0.3333333 -0.1250000), wk = 0.0069444 k( 62) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0069444 k( 63) = ( 0.1666667 -0.1666667 0.1250000), wk = 0.0138889 k( 64) = ( 0.1666667 -0.1666667 0.2500000), wk = 0.0138889 k( 65) = ( 0.1666667 -0.1666667 0.3750000), wk = 0.0138889 k( 66) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0069444 k( 67) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0069444 k( 68) = ( 0.3333333 -0.0000000 0.1250000), wk = 0.0069444 k( 69) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0069444 k( 70) = ( 0.3333333 -0.0000000 0.3750000), wk = 0.0069444 k( 71) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0069444 k( 72) = ( 0.3333333 -0.0000000 -0.3750000), wk = 0.0069444 k( 73) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0069444 k( 74) = ( 0.3333333 -0.0000000 -0.1250000), wk = 0.0069444 k( 75) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0138889 k( 76) = ( 0.3333333 0.1666667 0.1250000), wk = 0.0138889 k( 77) = ( 0.3333333 0.1666667 0.2500000), wk = 0.0069444 k( 78) = ( 0.3333333 0.1666667 -0.3750000), wk = 0.0138889 k( 79) = ( 0.3333333 0.1666667 -0.2500000), wk = 0.0069444 k( 80) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0069444 k( 81) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0069444 k( 82) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 83) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0069444 k( 84) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0069444 k( 85) = ( 0.3333333 0.3333333 -0.3750000), wk = 0.0069444 k( 86) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0069444 k( 87) = ( 0.3333333 0.3333333 -0.1250000), wk = 0.0069444 k( 88) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0069444 k( 89) = ( 0.3333333 -0.5000000 0.1250000), wk = 0.0069444 k( 90) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0069444 k( 91) = ( 0.3333333 -0.5000000 0.3750000), wk = 0.0069444 k( 92) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0069444 k( 93) = ( 0.3333333 -0.5000000 -0.3750000), wk = 0.0069444 k( 94) = ( 0.3333333 -0.5000000 -0.2500000), wk = 0.0069444 k( 95) = ( 0.3333333 -0.5000000 -0.1250000), wk = 0.0069444 k( 96) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0069444 k( 97) = ( 0.3333333 -0.3333333 0.1250000), wk = 0.0138889 k( 98) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.0138889 k( 99) = ( 0.3333333 -0.3333333 0.3750000), wk = 0.0138889 k( 100) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0069444 k( 101) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0069444 k( 102) = ( 0.3333333 -0.1666667 0.1250000), wk = 0.0069444 k( 103) = ( 0.3333333 -0.1666667 0.2500000), wk = 0.0069444 k( 104) = ( 0.3333333 -0.1666667 0.3750000), wk = 0.0069444 k( 105) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0069444 k( 106) = ( 0.3333333 -0.1666667 -0.3750000), wk = 0.0069444 k( 107) = ( 0.3333333 -0.1666667 -0.2500000), wk = 0.0069444 k( 108) = ( 0.3333333 -0.1666667 -0.1250000), wk = 0.0069444 k( 109) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 110) = ( -0.5000000 0.0000000 0.1250000), wk = 0.0138889 k( 111) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0069444 k( 112) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0069444 k( 113) = ( -0.5000000 0.1666667 0.1250000), wk = 0.0069444 k( 114) = ( -0.5000000 0.1666667 0.2500000), wk = 0.0069444 k( 115) = ( -0.5000000 0.1666667 0.3750000), wk = 0.0069444 k( 116) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0069444 k( 117) = ( -0.5000000 0.1666667 -0.3750000), wk = 0.0069444 k( 118) = ( -0.5000000 0.1666667 -0.2500000), wk = 0.0069444 k( 119) = ( -0.5000000 0.1666667 -0.1250000), wk = 0.0069444 k( 120) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0069444 k( 121) = ( -0.5000000 0.3333333 0.1250000), wk = 0.0069444 k( 122) = ( -0.5000000 0.3333333 0.2500000), wk = 0.0069444 k( 123) = ( -0.5000000 0.3333333 0.3750000), wk = 0.0069444 k( 124) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0069444 k( 125) = ( -0.5000000 0.3333333 -0.3750000), wk = 0.0069444 k( 126) = ( -0.5000000 0.3333333 -0.2500000), wk = 0.0069444 k( 127) = ( -0.5000000 0.3333333 -0.1250000), wk = 0.0069444 k( 128) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0034722 k( 129) = ( -0.5000000 -0.5000000 0.1250000), wk = 0.0069444 k( 130) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0069444 k( 131) = ( -0.5000000 -0.5000000 0.3750000), wk = 0.0069444 k( 132) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0034722 Dense grid: 64659 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 518, 30) NL pseudopotentials 0.60 Mb ( 259, 152) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 2021) G-vector shells 0.01 Mb ( 909) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 518, 120) Each subspace H/S matrix 0.22 Mb ( 120, 120) Each matrix 0.14 Mb ( 152, 2, 30) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 21.96389, renormalised to 22.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 39.5 secs per-process dynamical memory: 69.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 78.2 secs total energy = -42.97175807 Ry Harris-Foulkes estimate = -43.66415577 Ry estimated scf accuracy < 1.45057948 Ry iteration # 2 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.59E-03, avg # of iterations = 3.4 total cpu time spent up to now is 122.1 secs total energy = -43.09604498 Ry Harris-Foulkes estimate = -44.24415559 Ry estimated scf accuracy < 6.72862261 Ry iteration # 3 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.59E-03, avg # of iterations = 2.4 total cpu time spent up to now is 158.6 secs total energy = -43.50269799 Ry Harris-Foulkes estimate = -43.52761294 Ry estimated scf accuracy < 0.20146412 Ry iteration # 4 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.16E-04, avg # of iterations = 4.4 total cpu time spent up to now is 201.7 secs total energy = -43.54553470 Ry Harris-Foulkes estimate = -43.54649630 Ry estimated scf accuracy < 0.00914082 Ry iteration # 5 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 4.15E-05, avg # of iterations = 6.2 total cpu time spent up to now is 257.3 secs total energy = -43.54974690 Ry Harris-Foulkes estimate = -43.55059353 Ry estimated scf accuracy < 0.00406870 Ry iteration # 6 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 2.7 total cpu time spent up to now is 290.9 secs total energy = -43.55061228 Ry Harris-Foulkes estimate = -43.55069973 Ry estimated scf accuracy < 0.00337205 Ry iteration # 7 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 1.0 total cpu time spent up to now is 322.3 secs total energy = -43.55046471 Ry Harris-Foulkes estimate = -43.55070098 Ry estimated scf accuracy < 0.00169401 Ry iteration # 8 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.70E-06, avg # of iterations = 1.3 total cpu time spent up to now is 355.8 secs total energy = -43.55058705 Ry Harris-Foulkes estimate = -43.55059439 Ry estimated scf accuracy < 0.00002840 Ry iteration # 9 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.29E-07, avg # of iterations = 6.4 total cpu time spent up to now is 419.2 secs total energy = -43.55063836 Ry Harris-Foulkes estimate = -43.55064031 Ry estimated scf accuracy < 0.00001297 Ry iteration # 10 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.89E-08, avg # of iterations = 2.0 total cpu time spent up to now is 451.2 secs total energy = -43.55063871 Ry Harris-Foulkes estimate = -43.55063926 Ry estimated scf accuracy < 0.00000434 Ry iteration # 11 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.97E-08, avg # of iterations = 3.3 total cpu time spent up to now is 489.7 secs total energy = -43.55063881 Ry Harris-Foulkes estimate = -43.55063953 Ry estimated scf accuracy < 0.00000412 Ry iteration # 12 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 1.3 total cpu time spent up to now is 521.0 secs total energy = -43.55063929 Ry Harris-Foulkes estimate = -43.55063932 Ry estimated scf accuracy < 0.00000023 Ry iteration # 13 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 4.8 total cpu time spent up to now is 575.7 secs total energy = -43.55063948 Ry Harris-Foulkes estimate = -43.55063951 Ry estimated scf accuracy < 0.00000015 Ry iteration # 14 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.77E-10, avg # of iterations = 1.0 total cpu time spent up to now is 606.7 secs total energy = -43.55063947 Ry Harris-Foulkes estimate = -43.55063949 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.71E-10, avg # of iterations = 1.0 total cpu time spent up to now is 640.4 secs total energy = -43.55063947 Ry Harris-Foulkes estimate = -43.55063948 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.52E-10, avg # of iterations = 3.0 total cpu time spent up to now is 685.1 secs total energy = -43.55063948 Ry Harris-Foulkes estimate = -43.55063948 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 50.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.93E-11, avg # of iterations = 2.6 total cpu time spent up to now is 722.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7987 PWs) bands (ev): -4.8798 -4.8798 -4.5358 -4.5358 2.0956 2.0956 3.6285 3.6285 3.7411 3.7411 3.8401 3.8401 4.4974 4.4974 5.0528 5.0528 5.1444 5.1444 5.3777 5.3777 5.4596 5.4596 5.8324 5.8324 5.8701 5.8701 6.5371 6.5371 6.9381 6.9381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3697 ( 8068 PWs) bands (ev): -4.7607 -4.7607 -4.4839 -4.4839 2.2856 2.2856 3.2513 3.2513 3.5726 3.5726 4.1164 4.1164 4.2986 4.2986 4.6356 4.6356 4.7456 4.7456 5.4477 5.4477 5.5312 5.5312 5.6887 5.6887 6.0998 6.0998 6.9122 6.9122 7.0884 7.0884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.7393 ( 8098 PWs) bands (ev): -4.5257 -4.5257 -4.4295 -4.4295 2.5894 2.5894 2.6804 2.6804 3.4821 3.4821 3.7416 3.7416 4.0664 4.0664 4.1785 4.1785 5.0576 5.0576 5.5256 5.5256 5.7006 5.7006 5.7968 5.7968 6.6577 6.6577 7.7732 7.7732 7.8620 7.8621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 1.1090 ( 8108 PWs) bands (ev): -4.4838 -4.4838 -4.3891 -4.3891 2.4441 2.4441 2.9383 2.9383 3.4410 3.4410 3.6598 3.6598 4.0733 4.0733 4.2761 4.2761 4.9540 4.9540 5.6052 5.6052 5.8199 5.8199 5.9518 5.9518 6.7191 6.7191 7.1229 7.1229 8.3020 8.3049 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9441 0.9441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-1.4787 ( 8110 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4235 2.4235 3.1794 3.1794 3.4280 3.4280 3.5304 3.5304 4.3873 4.3873 4.5951 4.5951 4.6522 4.6522 5.4843 5.4843 5.7874 5.7874 5.9952 5.9952 6.0982 6.0982 7.4002 7.4002 8.5413 8.5414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4103 0.4103 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2619 0.2464 ( 8075 PWs) bands (ev): -4.7663 -4.7663 -4.4894 -4.4894 2.2613 2.2613 3.2542 3.2542 3.5674 3.5674 4.0914 4.0914 4.2935 4.2935 4.5738 4.5738 5.0032 5.0032 5.5197 5.5197 5.5543 5.5543 5.6323 5.6323 6.3144 6.3144 6.5249 6.5249 6.8357 6.8357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2619 0.6161 ( 8107 PWs) bands (ev): -4.5598 -4.5598 -4.4158 -4.4158 2.4031 2.4031 2.7559 2.7559 3.3445 3.3445 3.8566 3.8566 4.1291 4.1291 4.3850 4.3850 4.9236 4.9236 5.6988 5.6988 5.7479 5.7479 5.9843 5.9843 6.4481 6.4481 7.3734 7.3734 7.5168 7.5168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6067 0.6067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2619 0.9858 ( 8110 PWs) bands (ev): -4.4379 -4.4379 -4.3979 -4.3979 2.3726 2.3726 2.7009 2.7009 3.4059 3.4059 3.6450 3.6450 4.0216 4.0216 4.2843 4.2843 5.2414 5.2414 5.6451 5.6451 5.9425 5.9425 6.0539 6.0539 6.8804 6.8804 7.2400 7.2400 7.8552 7.8552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2619 1.3554 ( 8093 PWs) bands (ev): -4.5103 -4.5103 -4.3662 -4.3662 2.3900 2.3900 2.9558 2.9558 3.4395 3.4395 3.6090 3.6090 4.1877 4.1877 4.5383 4.5383 4.9417 4.9417 5.5632 5.5632 5.8747 5.8747 6.0400 6.0400 6.3531 6.3531 6.9958 6.9958 8.2241 8.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2619-1.2322 ( 8107 PWs) bands (ev): -4.4910 -4.4910 -4.3688 -4.3688 2.3824 2.3824 2.8935 2.8935 3.4088 3.4088 3.6239 3.6239 4.1200 4.1200 4.4892 4.4892 4.9954 4.9954 5.6062 5.6062 5.9066 5.9066 6.2433 6.2433 6.2939 6.2939 7.0188 7.0188 8.1010 8.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2619-0.8625 ( 8113 PWs) bands (ev): -4.4396 -4.4396 -4.4132 -4.4132 2.3936 2.3936 2.6270 2.6270 3.4286 3.4286 3.6430 3.6430 4.0513 4.0513 4.2180 4.2180 5.4115 5.4115 5.4690 5.4690 5.9093 5.9093 6.0141 6.0141 6.8320 6.8320 7.7332 7.7334 7.7988 7.7990 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.1471 0.1471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2619-0.4929 ( 8086 PWs) bands (ev): -4.6346 -4.6346 -4.4360 -4.4360 2.3719 2.3719 2.9357 2.9357 3.3438 3.3438 4.0159 4.0159 4.1929 4.1929 4.5332 4.5332 4.7072 4.7072 5.6636 5.6636 5.7134 5.7134 6.0648 6.0648 6.1080 6.1080 7.0601 7.0601 7.2409 7.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0042 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2619-0.1232 ( 8065 PWs) bands (ev): -4.8055 -4.8055 -4.5083 -4.5083 2.2141 2.2141 3.3505 3.3505 3.6732 3.6732 3.9984 3.9984 4.3603 4.3603 4.7358 4.7358 5.0627 5.0627 5.3924 5.3924 5.5013 5.5013 5.5836 5.5836 6.3404 6.3404 6.4838 6.4838 6.8674 6.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5237 0.4929 ( 8095 PWs) bands (ev): -4.5199 -4.5199 -4.3926 -4.3926 2.2550 2.2550 2.6230 2.6230 3.3091 3.3091 3.8286 3.8286 4.0626 4.0626 4.5194 4.5194 5.0284 5.0284 5.8416 5.8416 5.9469 5.9469 6.3104 6.3104 6.5253 6.5253 7.2401 7.2402 7.4255 7.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9604 0.9604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5237 0.8625 ( 8107 PWs) bands (ev): -4.3909 -4.3909 -4.3734 -4.3734 2.1536 2.1536 2.4271 2.4271 3.3954 3.3954 3.5877 3.5877 4.0154 4.0154 4.3647 4.3647 5.6734 5.6734 5.6949 5.6949 6.0344 6.0344 6.4647 6.4647 6.9362 6.9362 7.4311 7.4311 7.8510 7.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0373 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5237 1.2322 ( 8113 PWs) bands (ev): -4.4523 -4.4523 -4.3814 -4.3814 2.3232 2.3232 2.6290 2.6290 3.4035 3.4035 3.6883 3.6883 4.0389 4.0389 4.4359 4.4359 5.3121 5.3121 5.6725 5.6725 5.9642 5.9642 6.2289 6.2289 6.4640 6.4640 7.2696 7.2696 7.7160 7.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8711 0.8711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5237 1.6019 ( 8108 PWs) bands (ev): -4.4723 -4.4723 -4.3883 -4.3883 2.3674 2.3674 2.6766 2.6766 3.4638 3.4638 3.7117 3.7117 4.0604 4.0604 4.4039 4.4039 5.2421 5.2421 5.6650 5.6650 5.8538 5.8538 6.0984 6.0984 6.4322 6.4322 7.2747 7.2748 7.8641 7.8641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.5237-0.9858 ( 8110 PWs) bands (ev): -4.3968 -4.3968 -4.3751 -4.3751 2.1925 2.1925 2.4804 2.4804 3.3731 3.3731 3.6091 3.6091 4.0010 4.0010 4.4100 4.4100 5.5417 5.5417 5.7682 5.7682 6.0366 6.0366 6.4113 6.4113 6.9393 6.9393 7.2802 7.2803 7.5804 7.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5237-0.6161 ( 8095 PWs) bands (ev): -4.4650 -4.4650 -4.3729 -4.3729 2.1918 2.1918 2.4963 2.4963 3.3518 3.3518 3.7173 3.7173 4.0382 4.0382 4.4235 4.4235 5.2620 5.2620 5.8653 5.8653 5.9838 5.9838 6.3716 6.3716 6.8220 6.8220 7.3429 7.3429 7.5732 7.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6164 0.6164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5237-0.2464 ( 8086 PWs) bands (ev): -4.6246 -4.6246 -4.4456 -4.4456 2.3708 2.3708 2.8920 2.8920 3.3491 3.3491 3.9902 3.9902 4.1925 4.1925 4.5482 4.5482 4.7712 4.7712 5.6631 5.6631 5.7733 5.7733 6.1292 6.1292 6.1393 6.1393 7.0050 7.0050 7.3070 7.3071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5237 0.1232 ( 8087 PWs) bands (ev): -4.6572 -4.6572 -4.4645 -4.4645 2.3922 2.3922 2.9594 2.9594 3.4371 3.4371 4.0357 4.0357 4.2215 4.2215 4.5169 4.5169 4.7167 4.7167 5.5498 5.5498 5.7436 5.7436 6.0274 6.0274 6.0663 6.0663 7.1285 7.1285 7.2781 7.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0611 0.0611 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7856-0.7393 ( 8090 PWs) bands (ev): -4.3793 -4.3793 -4.3479 -4.3479 2.0548 2.0548 2.2867 2.2867 3.4362 3.4362 3.5561 3.5561 4.0344 4.0344 4.3358 4.3358 5.6838 5.6838 5.9379 5.9379 6.0590 6.0590 6.6619 6.6619 7.2282 7.2282 7.2856 7.2856 8.1213 8.1645 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9790 0.9790 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7856-0.3697 ( 8106 PWs) bands (ev): -4.4481 -4.4481 -4.3939 -4.3939 2.2722 2.2722 2.4753 2.4753 3.3671 3.3671 3.7238 3.7238 4.0547 4.0547 4.3897 4.3897 5.3789 5.3789 5.7409 5.7409 5.8713 5.8713 6.3927 6.3927 6.7979 6.7979 7.2346 7.2346 7.6646 7.6648 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7856 0.0000 ( 8090 PWs) bands (ev): -4.5113 -4.5113 -4.4412 -4.4412 2.5005 2.5005 2.5908 2.5908 3.5686 3.5686 3.7318 3.7318 4.1033 4.1033 4.2879 4.2879 5.1509 5.1509 5.5435 5.5435 5.7949 5.7949 5.8601 5.8601 6.6639 6.6639 7.5994 7.5994 7.6531 7.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.2020 0.2464 ( 8075 PWs) bands (ev): -4.7663 -4.7663 -4.4894 -4.4894 2.2613 2.2613 3.2542 3.2542 3.5674 3.5674 4.0914 4.0914 4.2935 4.2935 4.5738 4.5738 5.0032 5.0032 5.5197 5.5197 5.5543 5.5543 5.6323 5.6323 6.3144 6.3144 6.5249 6.5249 6.8357 6.8357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.2020 0.6161 ( 8107 PWs) bands (ev): -4.5598 -4.5598 -4.4158 -4.4158 2.4031 2.4031 2.7559 2.7559 3.3445 3.3445 3.8566 3.8566 4.1291 4.1291 4.3850 4.3850 4.9236 4.9236 5.6988 5.6988 5.7479 5.7479 5.9843 5.9843 6.4481 6.4481 7.3734 7.3734 7.5168 7.5168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6067 0.6067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2020 0.9858 ( 8110 PWs) bands (ev): -4.4379 -4.4379 -4.3979 -4.3979 2.3726 2.3726 2.7009 2.7009 3.4059 3.4059 3.6450 3.6450 4.0216 4.0216 4.2843 4.2843 5.2414 5.2414 5.6451 5.6451 5.9425 5.9425 6.0539 6.0539 6.8804 6.8804 7.2400 7.2400 7.8551 7.8552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9710 0.9710 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2020 1.3554 ( 8093 PWs) bands (ev): -4.5103 -4.5103 -4.3662 -4.3662 2.3900 2.3900 2.9558 2.9558 3.4395 3.4395 3.6090 3.6090 4.1877 4.1877 4.5383 4.5383 4.9417 4.9417 5.5632 5.5632 5.8747 5.8747 6.0400 6.0400 6.3531 6.3531 6.9958 6.9958 8.2241 8.2241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2020-1.2322 ( 8107 PWs) bands (ev): -4.4910 -4.4910 -4.3688 -4.3688 2.3824 2.3824 2.8935 2.8935 3.4088 3.4088 3.6239 3.6239 4.1200 4.1200 4.4892 4.4892 4.9954 4.9954 5.6062 5.6062 5.9066 5.9066 6.2433 6.2433 6.2939 6.2939 7.0188 7.0188 8.1011 8.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2020-0.8625 ( 8113 PWs) bands (ev): -4.4396 -4.4396 -4.4132 -4.4132 2.3936 2.3936 2.6270 2.6270 3.4286 3.4286 3.6430 3.6430 4.0513 4.0513 4.2180 4.2180 5.4115 5.4115 5.4690 5.4690 5.9093 5.9093 6.0141 6.0141 6.8320 6.8320 7.7332 7.7333 7.7988 7.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.1471 0.1471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2020-0.4929 ( 8086 PWs) bands (ev): -4.6346 -4.6346 -4.4360 -4.4360 2.3719 2.3719 2.9357 2.9357 3.3438 3.3438 4.0159 4.0159 4.1929 4.1929 4.5332 4.5332 4.7072 4.7072 5.6636 5.6636 5.7134 5.7134 6.0648 6.0648 6.1080 6.1080 7.0601 7.0601 7.2408 7.2409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0042 0.0042 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.2020-0.1232 ( 8065 PWs) bands (ev): -4.8055 -4.8055 -4.5083 -4.5083 2.2141 2.2141 3.3505 3.3505 3.6732 3.6732 3.9984 3.9984 4.3603 4.3603 4.7358 4.7358 5.0627 5.0627 5.3924 5.3924 5.5013 5.5013 5.5836 5.5836 6.3404 6.3404 6.4838 6.4838 6.8674 6.8674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0599 0.4929 ( 8079 PWs) bands (ev): -4.6687 -4.6687 -4.4714 -4.4714 2.3966 2.3966 2.9800 2.9800 3.4807 3.4807 4.0547 4.0547 4.2187 4.2187 4.5244 4.5244 4.6788 4.6788 5.5046 5.5046 5.7412 5.7412 5.9774 5.9774 6.0472 6.0472 7.2382 7.2382 7.2914 7.2914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7193 0.7193 0.0149 0.0149 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0599 0.8625 ( 8100 PWs) bands (ev): -4.4686 -4.4686 -4.4297 -4.4297 2.5076 2.5076 2.6452 2.6452 3.5745 3.5745 3.6726 3.6726 3.9827 3.9827 4.2114 4.2114 5.3232 5.3232 5.4043 5.4043 5.8170 5.8170 5.8646 5.8646 6.7378 6.7378 7.7014 7.7014 7.8303 7.8304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667 0.0599 1.2322 ( 8112 PWs) bands (ev): -4.5124 -4.5124 -4.3719 -4.3719 2.4231 2.4231 3.0296 3.0296 3.4344 3.4344 3.6180 3.6180 4.1500 4.1500 4.4332 4.4332 4.9399 4.9399 5.6338 5.6338 5.7315 5.7315 6.0078 6.0078 6.3528 6.3528 7.0986 7.0986 8.3980 8.3982 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2154 0.2154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0599 1.6019 ( 8116 PWs) bands (ev): -4.5303 -4.5303 -4.3674 -4.3674 2.4265 2.4265 3.1255 3.1255 3.4384 3.4384 3.5681 3.5681 4.2689 4.2689 4.4301 4.4301 4.9253 4.9253 5.5676 5.5676 5.7036 5.7036 6.0616 6.0616 6.1185 6.1185 7.2078 7.2078 8.5985 8.5993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0052 0.0052 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0599-0.9858 ( 8110 PWs) bands (ev): -4.4666 -4.4666 -4.4064 -4.4064 2.4441 2.4441 2.7699 2.7699 3.4767 3.4767 3.7638 3.7638 3.9197 3.9197 4.2716 4.2716 5.1571 5.1571 5.5931 5.5931 5.7963 5.7963 5.9540 5.9540 6.7683 6.7683 7.2427 7.2427 7.9940 7.9940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9347 0.9347 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0599-0.6161 ( 8087 PWs) bands (ev): -4.5903 -4.5903 -4.4475 -4.4475 2.4708 2.4708 2.8001 2.8001 3.4503 3.4503 3.9086 3.9086 4.1541 4.1541 4.3640 4.3640 4.8331 4.8331 5.5746 5.5746 5.7945 5.7945 5.8087 5.8087 6.3892 6.3892 7.4791 7.4791 7.5848 7.5850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0599-0.2464 ( 8058 PWs) bands (ev): -4.8051 -4.8051 -4.5297 -4.5297 2.2209 2.2209 3.3046 3.3046 3.7177 3.7177 3.9608 3.9608 4.3532 4.3532 4.8527 4.8527 5.0368 5.0368 5.3167 5.3167 5.5520 5.5520 5.6392 5.6392 6.3942 6.3942 6.5317 6.5317 6.9772 6.9772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.0599 0.1232 ( 8034 PWs) bands (ev): -4.8455 -4.8455 -4.5500 -4.5500 2.1575 2.1575 3.4243 3.4243 3.7647 3.7647 3.8951 3.8951 4.4371 4.4371 4.9906 4.9906 5.1020 5.1020 5.3100 5.3100 5.4905 5.4905 5.7384 5.7384 6.2229 6.2229 6.5824 6.5824 6.9384 6.9384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3218 0.7393 ( 8109 PWs) bands (ev): -4.4802 -4.4802 -4.4176 -4.4176 2.3841 2.3841 2.5474 2.5474 3.4078 3.4078 3.7621 3.7621 4.0961 4.0961 4.3446 4.3446 5.2620 5.2620 5.6356 5.6356 5.7987 5.7987 6.1440 6.1440 6.7183 6.7183 7.3699 7.3699 7.6458 7.6459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.3218 1.1090 ( 8116 PWs) bands (ev): -4.4682 -4.4682 -4.3732 -4.3732 2.3554 2.3554 2.7788 2.7788 3.3847 3.3847 3.6828 3.6828 4.0025 4.0025 4.4606 4.4606 5.1651 5.1651 5.6872 5.6872 5.9150 5.9150 6.1947 6.1947 6.5703 6.5703 6.9155 6.9155 7.8456 7.8457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3218 1.4787 ( 8096 PWs) bands (ev): -4.5143 -4.5143 -4.3696 -4.3696 2.4133 2.4133 3.0089 3.0089 3.4343 3.4343 3.6337 3.6337 4.1369 4.1369 4.4545 4.4545 5.0022 5.0022 5.6650 5.6650 5.6990 5.6990 6.0076 6.0076 6.3690 6.3690 6.9960 6.9960 8.3191 8.3193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2176 0.2176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3218-0.3697 ( 8083 PWs) bands (ev): -4.6764 -4.6764 -4.4930 -4.4930 2.3500 2.3500 2.9745 2.9745 3.4598 3.4598 4.0082 4.0082 4.2194 4.2194 4.5849 4.5849 4.9504 4.9504 5.6151 5.6151 5.7837 5.7837 5.8959 5.8959 6.3732 6.3732 6.6770 6.6770 7.1614 7.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3218-0.0000 ( 8054 PWs) bands (ev): -4.7830 -4.7830 -4.5524 -4.5524 2.2547 2.2547 3.2196 3.2196 3.7170 3.7170 3.9499 3.9499 4.3140 4.3140 4.8331 4.8331 5.0425 5.0425 5.3113 5.3113 5.5903 5.5903 5.8077 5.8077 6.4876 6.4876 6.5532 6.5532 7.0087 7.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9876-0.4929 ( 8110 PWs) bands (ev): -4.3968 -4.3968 -4.3751 -4.3751 2.1924 2.1924 2.4804 2.4804 3.3731 3.3731 3.6090 3.6090 4.0010 4.0010 4.4100 4.4100 5.5421 5.5421 5.7681 5.7681 6.0368 6.0368 6.4114 6.4114 6.9395 6.9395 7.2782 7.2782 7.5815 7.5815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9876-0.1232 ( 8109 PWs) bands (ev): -4.4602 -4.4602 -4.4025 -4.4025 2.4228 2.4228 2.7458 2.7458 3.4485 3.4485 3.7238 3.7238 3.9703 3.9703 4.2827 4.2827 5.1853 5.1853 5.6220 5.6220 5.8317 5.8317 5.9871 5.9871 6.7627 6.7627 7.2400 7.2400 7.9338 7.9339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5580 0.5580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9876 0.2464 ( 8111 PWs) bands (ev): -4.4427 -4.4427 -4.3925 -4.3925 2.3595 2.3595 2.6806 2.6806 3.3997 3.3997 3.6744 3.6744 3.9993 3.9993 4.3370 4.3370 5.2652 5.2652 5.6801 5.6801 5.9109 5.9109 6.1071 6.1071 6.7578 6.7578 7.2477 7.2477 7.7489 7.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9876 0.6161 ( 8105 PWs) bands (ev): -4.3884 -4.3884 -4.3750 -4.3750 2.1570 2.1570 2.3874 2.3874 3.3774 3.3774 3.6226 3.6226 4.0248 4.0248 4.3969 4.3969 5.7042 5.7042 5.7285 5.7285 5.9543 5.9543 6.6241 6.6241 6.8906 6.8906 7.3210 7.3210 7.7910 7.7912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9333 0.9333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9876-1.9715 ( 8092 PWs) bands (ev): -4.4939 -4.4939 -4.4170 -4.4170 2.2580 2.2580 2.5316 2.5316 3.2879 3.2879 3.8369 3.8369 4.0981 4.0981 4.6179 4.6179 5.0144 5.0144 5.8803 5.8803 6.0866 6.0866 6.5330 6.5330 6.6351 6.6351 7.0259 7.0259 7.3299 7.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9876-1.6019 ( 8081 PWs) bands (ev): -4.6190 -4.6190 -4.5017 -4.5017 2.3947 2.3947 2.8243 2.8243 3.4934 3.4934 3.9606 3.9606 4.2147 4.2147 4.5576 4.5576 4.8075 4.8075 5.5392 5.5392 5.9889 5.9889 6.1851 6.1851 6.2474 6.2474 7.0623 7.0623 7.1342 7.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5234 0.5234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9876-1.2322 ( 8079 PWs) bands (ev): -4.5890 -4.5890 -4.4800 -4.4800 2.3687 2.3687 2.7768 2.7768 3.3747 3.3747 3.9160 3.9160 4.2336 4.2336 4.5863 4.5863 4.8555 4.8555 5.6642 5.6642 5.9978 5.9978 6.2307 6.2307 6.3658 6.3658 6.9479 6.9479 7.1694 7.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3649 0.3649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9876-0.8625 ( 8097 PWs) bands (ev): -4.4455 -4.4455 -4.3907 -4.3907 2.2083 2.2083 2.4004 2.4004 3.3236 3.3236 3.7737 3.7737 4.0423 4.0423 4.5090 4.5090 5.2512 5.2512 5.9015 5.9015 6.0345 6.0345 6.6601 6.6601 6.8653 6.8653 7.1518 7.1518 7.4341 7.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0372 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7257-0.2464 ( 8100 PWs) bands (ev): -4.4919 -4.4919 -4.4079 -4.4079 2.4138 2.4138 2.6358 2.6358 3.3973 3.3973 3.7136 3.7136 4.0958 4.0958 4.2493 4.2493 5.2065 5.2065 5.5876 5.5876 5.8273 5.8273 5.9875 5.9875 6.7106 6.7106 7.6368 7.6368 7.7573 7.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5496 0.5496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7257 0.1232 ( 8094 PWs) bands (ev): -4.5155 -4.5155 -4.4246 -4.4246 2.5281 2.5281 2.6664 2.6664 3.4550 3.4550 3.7383 3.7383 4.1046 4.1046 4.1896 4.1896 5.1091 5.1091 5.5411 5.5411 5.7433 5.7433 5.8560 5.8560 6.6664 6.6664 7.7060 7.7060 7.7904 7.7905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.7257 0.4929 ( 8101 PWs) bands (ev): -4.4233 -4.4233 -4.3631 -4.3631 2.1482 2.1482 2.4595 2.4595 3.4020 3.4020 3.5940 3.5940 4.0340 4.0340 4.3435 4.3435 5.4864 5.4864 5.7841 5.7841 6.0334 6.0334 6.3415 6.3416 7.0057 7.0057 7.4897 7.4898 7.9458 7.9459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0401 0.0401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7257 0.8625 ( 8109 PWs) bands (ev): -4.3812 -4.3812 -4.3610 -4.3610 2.0927 2.0927 2.2808 2.2808 3.3762 3.3762 3.6390 3.6390 4.0228 4.0228 4.3953 4.3953 5.6287 5.6287 5.9260 5.9260 6.0019 6.0019 6.7333 6.7333 7.2007 7.2007 7.4575 7.4575 7.7058 7.7058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.2977 0.2977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7257-1.7251 ( 8093 PWs) bands (ev): -4.4618 -4.4618 -4.4341 -4.4341 2.3558 2.3558 2.4711 2.4711 3.4182 3.4182 3.7828 3.7828 4.1284 4.1284 4.4420 4.4420 5.2753 5.2753 5.6969 5.6969 5.7952 5.7952 6.2660 6.2660 6.8299 6.8299 7.2134 7.2134 7.5486 7.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.7257-1.3554 ( 8087 PWs) bands (ev): -4.4840 -4.4840 -4.4518 -4.4518 2.4148 2.4148 2.5099 2.5099 3.5280 3.5280 3.7874 3.7874 4.1305 4.1305 4.4020 4.4020 5.2056 5.2056 5.6498 5.6498 5.7820 5.7820 6.0275 6.0275 6.8046 6.8046 7.2906 7.2906 7.5046 7.5046 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7257-0.9858 ( 8099 PWs) bands (ev): -4.4003 -4.4003 -4.3837 -4.3837 2.1774 2.1774 2.3207 2.3207 3.3494 3.3494 3.7007 3.7007 4.0434 4.0434 4.4487 4.4487 5.5066 5.5066 5.8777 5.8777 5.9279 5.9279 6.8092 6.8092 7.0262 7.0262 7.1694 7.1694 7.5869 7.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.7257-0.6161 ( 8094 PWs) bands (ev): -4.3945 -4.3945 -4.3489 -4.3489 2.0681 2.0681 2.3602 2.3602 3.4311 3.4311 3.5506 3.5506 4.0276 4.0276 4.3402 4.3402 5.6141 5.6141 5.8958 5.8958 6.0414 6.0414 6.5049 6.5049 7.2182 7.2182 7.4794 7.4794 7.9455 7.9456 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4638 0.0000 ( 8100 PWs) bands (ev): -4.6834 -4.6834 -4.4572 -4.4572 2.3959 2.3959 3.0592 3.0592 3.4476 3.4476 4.1262 4.1262 4.2375 4.2375 4.5016 4.5016 4.5607 4.5607 5.5282 5.5282 5.6326 5.6326 5.9178 5.9178 5.9824 5.9824 7.2759 7.2759 7.3237 7.3238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9952 0.9952 0.6394 0.6394 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4638 0.3697 ( 8098 PWs) bands (ev): -4.5881 -4.5881 -4.4082 -4.4082 2.3246 2.3246 2.8215 2.8215 3.3072 3.3072 3.9136 3.9136 4.1392 4.1392 4.5460 4.5460 4.7972 4.7972 5.7260 5.7260 5.8286 5.8286 6.1324 6.1324 6.2468 6.2468 7.1746 7.1746 7.2551 7.2551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4638 0.7393 ( 8088 PWs) bands (ev): -4.4244 -4.4244 -4.3621 -4.3621 2.1462 2.1462 2.4718 2.4718 3.4057 3.4057 3.5820 3.5820 4.0357 4.0357 4.3377 4.3377 5.4807 5.4807 5.7744 5.7744 6.0442 6.0442 6.3042 6.3042 7.0163 7.0163 7.6197 7.6197 7.8129 7.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4638 1.1090 ( 8109 PWs) bands (ev): -4.4269 -4.4269 -4.3722 -4.3722 2.2497 2.2497 2.5449 2.5449 3.3712 3.3712 3.6382 3.6382 4.0507 4.0507 4.4565 4.4565 5.4138 5.4138 5.6960 5.6960 6.0628 6.0628 6.3331 6.3331 6.6949 6.6949 7.2185 7.2185 7.8110 7.8113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4638-1.4787 ( 8088 PWs) bands (ev): -4.4845 -4.4845 -4.3850 -4.3850 2.3525 2.3525 2.6572 2.6572 3.5235 3.5235 3.6854 3.6854 4.1341 4.1341 4.4505 4.4505 5.2417 5.2417 5.6952 5.6952 5.7745 5.7745 6.1557 6.1557 6.2804 6.2804 7.2903 7.2903 7.8963 7.8964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4040 0.4929 ( 8095 PWs) bands (ev): -4.5199 -4.5199 -4.3926 -4.3926 2.2550 2.2550 2.6230 2.6230 3.3091 3.3091 3.8286 3.8286 4.0626 4.0626 4.5194 4.5194 5.0284 5.0284 5.8416 5.8416 5.9469 5.9469 6.3104 6.3104 6.5253 6.5253 7.2402 7.2402 7.4255 7.4255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9604 0.9604 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4040 0.8625 ( 8107 PWs) bands (ev): -4.3909 -4.3909 -4.3734 -4.3734 2.1536 2.1536 2.4271 2.4271 3.3954 3.3954 3.5877 3.5877 4.0154 4.0154 4.3647 4.3647 5.6734 5.6734 5.6949 5.6949 6.0344 6.0344 6.4647 6.4647 6.9362 6.9362 7.4310 7.4310 7.8510 7.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0373 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4040 1.2322 ( 8113 PWs) bands (ev): -4.4523 -4.4523 -4.3814 -4.3814 2.3232 2.3232 2.6290 2.6290 3.4035 3.4035 3.6883 3.6883 4.0389 4.0389 4.4359 4.4359 5.3121 5.3121 5.6725 5.6725 5.9642 5.9642 6.2289 6.2289 6.4640 6.4640 7.2696 7.2696 7.7160 7.7160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8711 0.8711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4040 1.6019 ( 8108 PWs) bands (ev): -4.4723 -4.4723 -4.3883 -4.3883 2.3674 2.3674 2.6766 2.6766 3.4638 3.4638 3.7117 3.7117 4.0604 4.0604 4.4039 4.4039 5.2421 5.2421 5.6650 5.6650 5.8538 5.8538 6.0984 6.0984 6.4322 6.4322 7.2747 7.2747 7.8641 7.8641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.4040-0.9858 ( 8110 PWs) bands (ev): -4.3968 -4.3968 -4.3751 -4.3751 2.1925 2.1925 2.4804 2.4804 3.3731 3.3731 3.6091 3.6091 4.0010 4.0010 4.4100 4.4100 5.5417 5.5417 5.7682 5.7682 6.0366 6.0366 6.4113 6.4113 6.9393 6.9393 7.2802 7.2803 7.5804 7.5804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0321 0.0321 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4040-0.6161 ( 8095 PWs) bands (ev): -4.4650 -4.4650 -4.3729 -4.3729 2.1918 2.1918 2.4963 2.4963 3.3518 3.3518 3.7173 3.7173 4.0382 4.0382 4.4235 4.4235 5.2620 5.2620 5.8653 5.8653 5.9838 5.9838 6.3716 6.3716 6.8220 6.8220 7.3429 7.3429 7.5732 7.5733 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6164 0.6164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.4040-0.2464 ( 8086 PWs) bands (ev): -4.6246 -4.6246 -4.4456 -4.4456 2.3708 2.3708 2.8920 2.8920 3.3491 3.3491 3.9902 3.9902 4.1925 4.1925 4.5482 4.5482 4.7712 4.7712 5.6631 5.6631 5.7733 5.7733 6.1292 6.1292 6.1393 6.1393 7.0050 7.0050 7.3070 7.3070 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.4040 0.1232 ( 8087 PWs) bands (ev): -4.6572 -4.6572 -4.4645 -4.4645 2.3922 2.3922 2.9594 2.9594 3.4371 3.4371 4.0357 4.0357 4.2215 4.2215 4.5169 4.5169 4.7167 4.7167 5.5498 5.5498 5.7436 5.7436 6.0274 6.0274 6.0663 6.0663 7.1285 7.1285 7.2781 7.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0611 0.0611 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1421 0.7393 ( 8109 PWs) bands (ev): -4.4802 -4.4802 -4.4176 -4.4176 2.3841 2.3841 2.5474 2.5474 3.4078 3.4078 3.7621 3.7621 4.0961 4.0961 4.3446 4.3446 5.2620 5.2620 5.6356 5.6356 5.7987 5.7987 6.1440 6.1440 6.7183 6.7183 7.3699 7.3699 7.6464 7.6464 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1421 1.1090 ( 8116 PWs) bands (ev): -4.4682 -4.4682 -4.3732 -4.3732 2.3554 2.3554 2.7788 2.7788 3.3847 3.3847 3.6828 3.6828 4.0025 4.0025 4.4606 4.4606 5.1651 5.1651 5.6872 5.6872 5.9150 5.9150 6.1947 6.1947 6.5703 6.5703 6.9155 6.9155 7.8457 7.8458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1421 1.4787 ( 8096 PWs) bands (ev): -4.5143 -4.5143 -4.3696 -4.3696 2.4133 2.4133 3.0089 3.0089 3.4343 3.4343 3.6337 3.6337 4.1369 4.1369 4.4545 4.4545 5.0022 5.0022 5.6650 5.6650 5.6990 5.6990 6.0076 6.0076 6.3690 6.3690 6.9960 6.9960 8.3192 8.3192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2176 0.2176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1421-0.3697 ( 8083 PWs) bands (ev): -4.6764 -4.6764 -4.4930 -4.4930 2.3500 2.3500 2.9745 2.9745 3.4598 3.4598 4.0082 4.0082 4.2194 4.2194 4.5849 4.5849 4.9504 4.9504 5.6151 5.6151 5.7837 5.7837 5.8959 5.8959 6.3732 6.3732 6.6770 6.6770 7.1614 7.1614 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1421-0.0000 ( 8054 PWs) bands (ev): -4.7830 -4.7830 -4.5524 -4.5524 2.2547 2.2547 3.2196 3.2196 3.7170 3.7170 3.9499 3.9499 4.3140 4.3140 4.8331 4.8331 5.0425 5.0425 5.3113 5.3113 5.5903 5.5903 5.8077 5.8077 6.4876 6.4876 6.5532 6.5532 7.0087 7.0087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.1198 0.9858 ( 8099 PWs) bands (ev): -4.4795 -4.4795 -4.3912 -4.3912 2.3819 2.3819 2.6926 2.6926 3.4974 3.4974 3.7193 3.7193 4.0608 4.0608 4.3900 4.3900 5.2174 5.2174 5.7233 5.7233 5.7293 5.7293 6.0723 6.0723 6.4267 6.4267 7.2784 7.2784 7.9285 7.9285 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0024 0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1198 1.3554 ( 8102 PWs) bands (ev): -4.5312 -4.5312 -4.3662 -4.3662 2.4209 2.4209 3.1112 3.1112 3.4391 3.4391 3.5751 3.5751 4.2730 4.2730 4.4424 4.4424 4.9478 4.9478 5.5632 5.5632 5.7083 5.7083 6.0210 6.0210 6.1637 6.1637 7.1691 7.1691 8.4637 8.4637 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0944 0.0944 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1198 1.7251 ( 8094 PWs) bands (ev): -4.5161 -4.5161 -4.3674 -4.3674 2.4017 2.4017 2.9901 2.9901 3.4421 3.4421 3.6242 3.6242 4.1710 4.1710 4.4902 4.4902 4.9954 4.9954 5.6046 5.6046 5.7676 5.7676 5.9903 5.9903 6.3934 6.3934 6.9606 6.9606 8.2646 8.2647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4988 0.4988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1198 2.0948 ( 8103 PWs) bands (ev): -4.4757 -4.4757 -4.4198 -4.4198 2.4307 2.4307 2.5609 2.5609 3.5853 3.5853 3.7031 3.7031 4.0885 4.0885 4.3087 4.3087 5.4030 5.4030 5.5032 5.5032 5.8077 5.8077 5.9097 5.9097 6.5639 6.5639 7.6801 7.6802 7.7417 7.7419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1198-0.4929 ( 8089 PWs) bands (ev): -4.6296 -4.6296 -4.5095 -4.5095 2.4008 2.4008 2.8382 2.8382 3.5503 3.5503 3.9842 3.9842 4.1929 4.1929 4.5570 4.5570 4.7725 4.7725 5.4898 5.4898 6.0066 6.0066 6.1397 6.1397 6.2181 6.2181 7.0550 7.0550 7.2300 7.2300 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2306 0.2306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1198-0.1232 ( 8078 PWs) bands (ev): -4.7930 -4.7930 -4.6045 -4.6045 2.2304 2.2304 3.3109 3.3109 3.7147 3.7147 3.8576 3.8576 4.3767 4.3767 4.8925 4.8925 5.0881 5.0881 5.2637 5.2637 5.5777 5.5777 6.0164 6.0164 6.3704 6.3704 6.8157 6.8157 7.0450 7.0451 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 0.1276 0.1276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1198 0.2464 ( 8072 PWs) bands (ev): -4.7554 -4.7554 -4.5807 -4.5807 2.2876 2.2876 3.1519 3.1519 3.7213 3.7213 3.9184 3.9184 4.2841 4.2841 4.7943 4.7943 5.0449 5.0449 5.3017 5.3017 5.6617 5.6617 5.9858 5.9858 6.5349 6.5349 6.6476 6.6476 7.0187 7.0187 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5799 0.5799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1198 0.6161 ( 8084 PWs) bands (ev): -4.5596 -4.5596 -4.4763 -4.4763 2.4238 2.4238 2.6925 2.6925 3.5258 3.5258 3.8874 3.8874 4.1423 4.1423 4.4663 4.4663 4.8817 4.8817 5.5758 5.5758 5.9296 5.9296 5.9701 5.9701 6.5589 6.5589 7.2647 7.2647 7.4656 7.4658 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9885 0.9885 0.8142 0.8142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1896-0.2464 ( 8107 PWs) bands (ev): -4.4910 -4.4910 -4.3688 -4.3688 2.3823 2.3823 2.8934 2.8934 3.4088 3.4088 3.6236 3.6236 4.1203 4.1203 4.4893 4.4893 4.9962 4.9962 5.6064 5.6064 5.9066 5.9066 6.2476 6.2476 6.2886 6.2886 7.0191 7.0191 8.1010 8.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1896 0.1232 ( 8112 PWs) bands (ev): -4.5056 -4.5056 -4.3720 -4.3720 2.4172 2.4172 3.0026 3.0026 3.4267 3.4267 3.6027 3.6027 4.1793 4.1793 4.4371 4.4371 4.8944 4.8944 5.5958 5.5958 5.8146 5.8146 6.0746 6.0746 6.3134 6.3134 7.1676 7.1676 8.3325 8.3326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1896 0.4929 ( 8103 PWs) bands (ev): -4.4551 -4.4551 -4.3779 -4.3779 2.3098 2.3098 2.6111 2.6111 3.4111 3.4111 3.6752 3.6752 4.0772 4.0772 4.4661 4.4661 5.3206 5.3206 5.6413 5.6413 6.0208 6.0208 6.2684 6.2684 6.3697 6.3697 7.2774 7.2774 7.7821 7.7821 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0955 0.0955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1896 0.8625 ( 8084 PWs) bands (ev): -4.5068 -4.5068 -4.4655 -4.4655 2.3501 2.3501 2.5922 2.5922 3.3805 3.3805 3.8529 3.8529 4.1677 4.1677 4.5684 4.5684 4.9548 4.9548 5.7004 5.7004 5.9910 5.9910 6.2868 6.2868 6.7446 6.7446 7.0971 7.0971 7.2761 7.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4862 0.4862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1896-1.7251 ( 8080 PWs) bands (ev): -4.6809 -4.6809 -4.5756 -4.5756 2.3610 2.3610 2.9631 2.9631 3.6475 3.6475 3.9277 3.9277 4.1460 4.1460 4.6771 4.6771 5.1060 5.1060 5.5840 5.5840 5.7158 5.7158 6.0880 6.0880 6.4846 6.4846 6.8313 6.8314 7.0409 7.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1896-1.3554 ( 8067 PWs) bands (ev): -4.7153 -4.7153 -4.6004 -4.6004 2.3266 2.3266 3.0673 3.0673 3.7270 3.7270 3.8880 3.8880 4.2147 4.2147 4.7192 4.7192 5.0930 5.0930 5.3960 5.3960 5.7161 5.7161 6.0999 6.0999 6.5027 6.5027 6.8280 6.8280 7.0015 7.0016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1896-0.9858 ( 8094 PWs) bands (ev): -4.5677 -4.5677 -4.5009 -4.5009 2.3685 2.3685 2.7359 2.7359 3.3872 3.3872 3.8891 3.8891 4.2607 4.2607 4.5986 4.5986 4.8540 4.8540 5.6711 5.6711 6.1279 6.1279 6.2625 6.2625 6.4686 6.4686 6.9382 6.9382 7.0675 7.0675 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.1896-0.6161 ( 8097 PWs) bands (ev): -4.4485 -4.4485 -4.4006 -4.4006 2.3273 2.3273 2.4913 2.4913 3.4293 3.4293 3.7147 3.7147 4.1138 4.1138 4.4055 4.4055 5.5280 5.5280 5.6038 5.6038 5.7579 5.7579 6.2670 6.2670 6.5784 6.5784 7.4493 7.4493 7.7374 7.7374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.9277-0.0000 ( 8114 PWs) bands (ev): -4.4568 -4.4568 -4.4174 -4.4174 2.4770 2.4770 2.8121 2.8121 3.4824 3.4824 3.7502 3.7502 3.8842 3.8842 4.1997 4.1997 5.1264 5.1264 5.5224 5.5224 5.8311 5.8311 5.9125 5.9125 6.9693 6.9693 7.2184 7.2184 8.0838 8.0838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9277 0.3697 ( 8105 PWs) bands (ev): -4.4155 -4.4155 -4.3853 -4.3853 2.2757 2.2757 2.6052 2.6052 3.3798 3.3798 3.6017 3.6017 4.0241 4.0241 4.3556 4.3556 5.3630 5.3630 5.6968 5.6968 6.1174 6.1174 6.1407 6.1407 6.9506 6.9506 7.2418 7.2418 7.7931 7.7933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9277 0.7393 ( 8095 PWs) bands (ev): -4.3941 -4.3941 -4.3897 -4.3897 2.1800 2.1800 2.3108 2.3108 3.3452 3.3452 3.7048 3.7048 4.0471 4.0471 4.4601 4.4601 5.5025 5.5025 5.8671 5.8671 5.9366 5.9366 6.8146 6.8146 7.0995 7.0995 7.2002 7.2002 7.4897 7.4897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9809 0.9809 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9277 1.1090 ( 8097 PWs) bands (ev): -4.5148 -4.5148 -4.4786 -4.4786 2.3160 2.3160 2.6329 2.6329 3.2941 3.2941 3.8400 3.8400 4.2423 4.2423 4.7177 4.7177 4.8280 4.8280 5.8268 5.8268 6.2268 6.2268 6.3265 6.3265 6.6495 6.6495 6.9231 6.9232 7.1607 7.1607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.9277-1.4787 ( 8084 PWs) bands (ev): -4.5925 -4.5925 -4.5462 -4.5462 2.4055 2.4055 2.7716 2.7716 3.5909 3.5909 3.9586 3.9586 4.1889 4.1889 4.5728 4.5728 4.7596 4.7596 5.5028 5.5028 6.1986 6.1987 6.2415 6.2416 6.3669 6.3669 6.8474 6.8474 7.2219 7.2219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6658 0.2464 ( 8100 PWs) bands (ev): -4.4919 -4.4919 -4.4079 -4.4079 2.4138 2.4138 2.6358 2.6358 3.3973 3.3973 3.7136 3.7136 4.0958 4.0958 4.2493 4.2493 5.2065 5.2065 5.5876 5.5876 5.8273 5.8273 5.9875 5.9875 6.7106 6.7106 7.6368 7.6369 7.7573 7.7573 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5496 0.5496 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6658 0.6161 ( 8094 PWs) bands (ev): -4.3945 -4.3945 -4.3489 -4.3489 2.0681 2.0681 2.3602 2.3602 3.4311 3.4311 3.5506 3.5506 4.0276 4.0276 4.3402 4.3402 5.6141 5.6141 5.8958 5.8958 6.0414 6.0414 6.5049 6.5049 7.2182 7.2182 7.4794 7.4794 7.9453 7.9457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6658 0.9858 ( 8099 PWs) bands (ev): -4.4003 -4.4003 -4.3837 -4.3837 2.1774 2.1774 2.3207 2.3207 3.3494 3.3494 3.7007 3.7007 4.0434 4.0434 4.4487 4.4487 5.5066 5.5066 5.8777 5.8777 5.9279 5.9279 6.8092 6.8092 7.0262 7.0262 7.1694 7.1694 7.5868 7.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6658 1.3554 ( 8087 PWs) bands (ev): -4.4840 -4.4840 -4.4518 -4.4518 2.4148 2.4148 2.5099 2.5099 3.5280 3.5280 3.7874 3.7874 4.1305 4.1305 4.4020 4.4020 5.2056 5.2056 5.6498 5.6498 5.7820 5.7820 6.0275 6.0275 6.8046 6.8046 7.2905 7.2906 7.5047 7.5047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0606 0.0606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6658-1.2322 ( 8093 PWs) bands (ev): -4.4618 -4.4618 -4.4341 -4.4341 2.3558 2.3558 2.4711 2.4711 3.4182 3.4182 3.7828 3.7828 4.1284 4.1284 4.4420 4.4420 5.2753 5.2753 5.6969 5.6969 5.7952 5.7952 6.2660 6.2660 6.8299 6.8299 7.2134 7.2134 7.5487 7.5490 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6658-0.8625 ( 8109 PWs) bands (ev): -4.3812 -4.3812 -4.3610 -4.3610 2.0927 2.0927 2.2808 2.2808 3.3762 3.3762 3.6390 3.6390 4.0228 4.0228 4.3953 4.3953 5.6287 5.6287 5.9260 5.9260 6.0019 6.0019 6.7333 6.7333 7.2007 7.2007 7.4575 7.4576 7.7058 7.7059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9912 0.9912 0.2977 0.2977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6658-0.4929 ( 8101 PWs) bands (ev): -4.4233 -4.4233 -4.3631 -4.3631 2.1482 2.1482 2.4595 2.4595 3.4020 3.4020 3.5940 3.5940 4.0340 4.0340 4.3435 4.3435 5.4864 5.4864 5.7841 5.7841 6.0334 6.0334 6.3415 6.3415 7.0057 7.0057 7.4897 7.4898 7.9457 7.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0401 0.0401 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6658-0.1232 ( 8094 PWs) bands (ev): -4.5155 -4.5155 -4.4246 -4.4246 2.5281 2.5281 2.6664 2.6664 3.4550 3.4550 3.7383 3.7383 4.1046 4.1046 4.1896 4.1896 5.1091 5.1091 5.5411 5.5411 5.7433 5.7433 5.8560 5.8560 6.6664 6.6664 7.7060 7.7060 7.7904 7.7908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.6059-0.7393 ( 8090 PWs) bands (ev): -4.3793 -4.3793 -4.3479 -4.3479 2.0548 2.0548 2.2867 2.2867 3.4362 3.4362 3.5561 3.5561 4.0344 4.0344 4.3358 4.3358 5.6838 5.6838 5.9379 5.9379 6.0590 6.0590 6.6619 6.6619 7.2282 7.2282 7.2856 7.2856 8.1207 8.1210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9790 0.9790 0.0063 0.0063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6059-0.3697 ( 8106 PWs) bands (ev): -4.4481 -4.4481 -4.3939 -4.3939 2.2722 2.2722 2.4753 2.4753 3.3671 3.3671 3.7238 3.7238 4.0547 4.0547 4.3897 4.3897 5.3789 5.3789 5.7409 5.7409 5.8713 5.8713 6.3927 6.3927 6.7979 6.7979 7.2346 7.2346 7.6646 7.6646 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.6059 0.0000 ( 8090 PWs) bands (ev): -4.5113 -4.5113 -4.4412 -4.4412 2.5005 2.5005 2.5908 2.5908 3.5686 3.5686 3.7318 3.7318 4.1033 4.1033 4.2879 4.2879 5.1509 5.1509 5.5435 5.5435 5.7949 5.7949 5.8601 5.8601 6.6639 6.6639 7.5994 7.5994 7.6531 7.6532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000 0.8678-0.4929 ( 8110 PWs) bands (ev): -4.3968 -4.3968 -4.3751 -4.3751 2.1924 2.1924 2.4804 2.4804 3.3731 3.3731 3.6090 3.6090 4.0010 4.0010 4.4100 4.4100 5.5421 5.5421 5.7681 5.7681 6.0368 6.0368 6.4114 6.4114 6.9395 6.9395 7.2782 7.2782 7.5815 7.5815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8678-0.1232 ( 8109 PWs) bands (ev): -4.4602 -4.4602 -4.4025 -4.4025 2.4228 2.4228 2.7458 2.7458 3.4485 3.4485 3.7238 3.7238 3.9703 3.9703 4.2827 4.2827 5.1853 5.1853 5.6220 5.6220 5.8317 5.8317 5.9871 5.9871 6.7627 6.7627 7.2400 7.2400 7.9338 7.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5580 0.5580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8678 0.2464 ( 8111 PWs) bands (ev): -4.4427 -4.4427 -4.3925 -4.3925 2.3595 2.3595 2.6806 2.6806 3.3997 3.3997 3.6744 3.6744 3.9993 3.9993 4.3370 4.3370 5.2652 5.2652 5.6801 5.6801 5.9109 5.9109 6.1071 6.1071 6.7578 6.7578 7.2477 7.2477 7.7489 7.7489 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8678 0.6161 ( 8105 PWs) bands (ev): -4.3884 -4.3884 -4.3750 -4.3750 2.1570 2.1570 2.3874 2.3874 3.3774 3.3774 3.6226 3.6226 4.0248 4.0248 4.3969 4.3969 5.7042 5.7042 5.7285 5.7285 5.9543 5.9543 6.6241 6.6241 6.8906 6.8906 7.3210 7.3210 7.7910 7.7911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9333 0.9333 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8678-1.9715 ( 8092 PWs) bands (ev): -4.4939 -4.4939 -4.4170 -4.4170 2.2580 2.2580 2.5316 2.5316 3.2879 3.2879 3.8369 3.8369 4.0981 4.0981 4.6179 4.6179 5.0144 5.0144 5.8803 5.8803 6.0866 6.0866 6.5330 6.5330 6.6351 6.6351 7.0259 7.0259 7.3299 7.3299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8678-1.6019 ( 8081 PWs) bands (ev): -4.6190 -4.6190 -4.5017 -4.5017 2.3947 2.3947 2.8243 2.8243 3.4934 3.4934 3.9606 3.9606 4.2147 4.2147 4.5576 4.5576 4.8075 4.8075 5.5392 5.5392 5.9889 5.9889 6.1851 6.1851 6.2474 6.2474 7.0623 7.0623 7.1342 7.1342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5234 0.5234 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8678-1.2322 ( 8079 PWs) bands (ev): -4.5890 -4.5890 -4.4800 -4.4800 2.3687 2.3687 2.7768 2.7768 3.3747 3.3747 3.9160 3.9160 4.2336 4.2336 4.5863 4.5863 4.8555 4.8555 5.6642 5.6642 5.9978 5.9978 6.2307 6.2307 6.3658 6.3658 6.9479 6.9479 7.1694 7.1694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3649 0.3649 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8678-0.8625 ( 8097 PWs) bands (ev): -4.4455 -4.4455 -4.3907 -4.3907 2.2083 2.2083 2.4004 2.4004 3.3236 3.3236 3.7737 3.7737 4.0423 4.0423 4.5090 4.5090 5.2512 5.2512 5.9015 5.9015 6.0345 6.0345 6.6601 6.6601 6.8653 6.8653 7.1518 7.1518 7.4340 7.4341 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.0372 0.0372 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1297-0.2464 ( 8107 PWs) bands (ev): -4.4910 -4.4910 -4.3688 -4.3688 2.3823 2.3823 2.8934 2.8934 3.4088 3.4088 3.6236 3.6236 4.1203 4.1203 4.4893 4.4893 4.9962 4.9962 5.6064 5.6064 5.9066 5.9066 6.2476 6.2476 6.2886 6.2886 7.0191 7.0191 8.1011 8.1011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1297 0.1232 ( 8112 PWs) bands (ev): -4.5056 -4.5056 -4.3720 -4.3720 2.4172 2.4172 3.0026 3.0026 3.4267 3.4267 3.6027 3.6027 4.1793 4.1793 4.4371 4.4371 4.8944 4.8944 5.5958 5.5958 5.8146 5.8146 6.0746 6.0746 6.3134 6.3134 7.1676 7.1676 8.3325 8.3325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1297 0.4929 ( 8103 PWs) bands (ev): -4.4551 -4.4551 -4.3779 -4.3779 2.3098 2.3098 2.6111 2.6111 3.4111 3.4111 3.6752 3.6752 4.0772 4.0772 4.4661 4.4661 5.3206 5.3206 5.6413 5.6413 6.0208 6.0208 6.2684 6.2684 6.3697 6.3697 7.2774 7.2774 7.7821 7.7822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0955 0.0955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1297 0.8625 ( 8084 PWs) bands (ev): -4.5068 -4.5068 -4.4655 -4.4655 2.3501 2.3501 2.5922 2.5922 3.3805 3.3805 3.8529 3.8529 4.1677 4.1677 4.5684 4.5684 4.9548 4.9548 5.7004 5.7004 5.9910 5.9910 6.2868 6.2868 6.7446 6.7446 7.0971 7.0971 7.2760 7.2761 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4862 0.4862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1297-1.7251 ( 8080 PWs) bands (ev): -4.6809 -4.6809 -4.5756 -4.5756 2.3610 2.3610 2.9631 2.9631 3.6475 3.6475 3.9277 3.9277 4.1460 4.1460 4.6771 4.6771 5.1060 5.1060 5.5840 5.5840 5.7158 5.7158 6.0880 6.0880 6.4846 6.4847 6.8314 6.8314 7.0412 7.0412 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1297-1.3554 ( 8067 PWs) bands (ev): -4.7153 -4.7153 -4.6004 -4.6004 2.3266 2.3266 3.0673 3.0673 3.7270 3.7270 3.8880 3.8880 4.2147 4.2147 4.7192 4.7192 5.0930 5.0930 5.3960 5.3960 5.7161 5.7161 6.0999 6.0999 6.5027 6.5027 6.8279 6.8280 7.0015 7.0015 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.1297-0.9858 ( 8094 PWs) bands (ev): -4.5677 -4.5677 -4.5009 -4.5009 2.3685 2.3685 2.7359 2.7359 3.3872 3.3872 3.8891 3.8891 4.2607 4.2607 4.5986 4.5986 4.8540 4.8540 5.6711 5.6711 6.1279 6.1279 6.2625 6.2625 6.4686 6.4686 6.9382 6.9383 7.0676 7.0676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.1297-0.6161 ( 8097 PWs) bands (ev): -4.4485 -4.4485 -4.4006 -4.4006 2.3273 2.3273 2.4913 2.4913 3.4293 3.4293 3.7147 3.7147 4.1138 4.1138 4.4055 4.4055 5.5280 5.5280 5.6038 5.6038 5.7579 5.7579 6.2670 6.2670 6.5784 6.5784 7.4493 7.4493 7.7378 7.7378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1797-1.4787 ( 8110 PWs) bands (ev): -4.5369 -4.5369 -4.3663 -4.3663 2.4234 2.4234 3.1794 3.1794 3.4278 3.4278 3.5300 3.5300 4.3873 4.3873 4.5952 4.5952 4.6534 4.6534 5.4854 5.4854 5.7876 5.7876 5.9884 5.9884 6.1037 6.1037 7.3998 7.3998 8.5394 8.5405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5334 0.5334 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1797-1.1090 ( 8100 PWs) bands (ev): -4.4999 -4.4999 -4.3697 -4.3697 2.3589 2.3589 2.8153 2.8153 3.4803 3.4803 3.6405 3.6405 4.1586 4.1586 4.5550 4.5550 5.0397 5.0397 5.6110 5.6110 5.8517 5.8517 6.0626 6.0626 6.5816 6.5816 6.7924 6.7924 8.0844 8.0845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0049 0.0049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1797-0.7393 ( 8100 PWs) bands (ev): -4.4868 -4.4868 -4.4632 -4.4632 2.4281 2.4281 2.5077 2.5077 3.6064 3.6064 3.7753 3.7753 4.1179 4.1179 4.4062 4.4062 5.1778 5.1778 5.6762 5.6762 5.7716 5.7716 5.9344 5.9344 6.8494 6.8494 7.2486 7.2486 7.4398 7.4398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9837 0.9837 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1797-0.3697 ( 8082 PWs) bands (ev): -4.6582 -4.6582 -4.5869 -4.5869 2.3798 2.3798 2.9107 2.9107 3.7024 3.7024 3.9519 3.9519 4.1587 4.1587 4.6856 4.6856 4.8556 4.8556 5.3915 5.3915 5.9781 5.9781 6.2947 6.2947 6.5392 6.5392 6.6510 6.6510 7.0077 7.0077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7091 0.7091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1797-2.9573 ( 8092 PWs) bands (ev): -4.7611 -4.7611 -4.6592 -4.6592 2.2413 2.2413 3.4233 3.4233 3.6721 3.6721 3.7132 3.7132 4.3573 4.3573 5.0461 5.0461 5.0576 5.0576 5.0848 5.0848 5.6152 5.6152 6.1768 6.1768 6.4340 6.4340 7.0294 7.0294 7.1556 7.1556 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9902 ev ! total energy = -43.55063948 Ry Harris-Foulkes estimate = -43.55063948 Ry estimated scf accuracy < 2.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 14.84006797 Ry hartree contribution = 2.36101693 Ry xc contribution = -21.71207801 Ry ewald contribution = -39.03927783 Ry smearing contrib. (-TS) = -0.00036854 Ry convergence has been achieved in 17 iterations Writing output data file La2Bi.save init_run : 37.34s CPU 38.26s WALL ( 1 calls) electrons : 679.38s CPU 683.19s WALL ( 1 calls) Called by init_run: wfcinit : 37.11s CPU 37.62s WALL ( 1 calls) potinit : 0.07s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 577.49s CPU 580.49s WALL ( 17 calls) sum_band : 101.23s CPU 101.79s WALL ( 17 calls) v_of_rho : 0.39s CPU 0.45s WALL ( 18 calls) v_h : 0.02s CPU 0.03s WALL ( 18 calls) v_xc : 0.37s CPU 0.40s WALL ( 18 calls) mix_rho : 0.18s CPU 0.22s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.71s CPU 1.30s WALL ( 4620 calls) cegterg : 555.91s CPU 558.68s WALL ( 2244 calls) Called by sum_band: Called by *egterg: h_psi : 554.88s CPU 560.90s WALL ( 8840 calls) g_psi : 0.32s CPU 0.41s WALL ( 6464 calls) cdiaghg : 19.47s CPU 16.37s WALL ( 8708 calls) cegterg:over : 6.38s CPU 6.39s WALL ( 6464 calls) cegterg:upda : 1.70s CPU 3.30s WALL ( 6464 calls) cegterg:last : 0.80s CPU 1.72s WALL ( 2440 calls) Called by h_psi: h_psi:vloc : 532.74s CPU 537.64s WALL ( 8840 calls) h_psi:vnl : 21.98s CPU 22.86s WALL ( 8840 calls) add_vuspsi : 8.01s CPU 10.43s WALL ( 8840 calls) General routines calbec : 13.96s CPU 12.41s WALL ( 8840 calls) fft : 0.47s CPU 0.54s WALL ( 303 calls) fftw : 605.26s CPU 601.58s WALL ( 899052 calls) Parallel routines fft_scatter : 356.70s CPU 267.82s WALL ( 899355 calls) PWSCF : 12m 4.32s CPU 12m16.62s WALL This run was terminated on: 0:18:22 18Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=