Program PWSCF v.5.1.1 starts on 12Jun2016 at 12:35:43 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 49 28 8 1291 562 96 Max 50 29 9 1297 577 99 Sum 2385 1369 429 62079 27317 4693 bravais-lattice index = 14 lattice parameter (alat) = 9.6198 a.u. unit-cell volume = 629.4114 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 9.619810 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.500115 celldm(5)= -0.500115 celldm(6)= 0.000230 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000230 1.000000 0.000000 ) a(3) = ( -0.500115 -0.500000 0.707026 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000230 0.707188 ) b(2) = ( 0.000000 1.000000 0.707188 ) b(3) = ( 0.000000 0.000000 1.414376 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /home/autes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /home/autes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) P 5.00 30.97380 P( 1.00) 2 Sym. Ops. (no 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 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 122 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.2020537), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.4041074), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.6061611), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.1178647), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.3199184), wk = 0.0079365 k( 7) = ( 0.0000000 0.1666667 0.5219721), wk = 0.0079365 k( 8) = ( 0.0000000 0.1666667 0.7240258), wk = 0.0079365 k( 9) = ( 0.0000000 0.1666667 -0.4882965), wk = 0.0079365 k( 10) = ( 0.0000000 0.1666667 -0.2862428), wk = 0.0079365 k( 11) = ( 0.0000000 0.1666667 -0.0841890), wk = 0.0079365 k( 12) = ( 0.0000000 0.3333333 0.2357293), wk = 0.0079365 k( 13) = ( 0.0000000 0.3333333 0.4377830), wk = 0.0079365 k( 14) = ( 0.0000000 0.3333333 0.6398367), wk = 0.0079365 k( 15) = ( 0.0000000 0.3333333 0.8418904), wk = 0.0079365 k( 16) = ( 0.0000000 0.3333333 -0.3704318), wk = 0.0079365 k( 17) = ( 0.0000000 0.3333333 -0.1683781), wk = 0.0079365 k( 18) = ( 0.0000000 0.3333333 0.0336756), wk = 0.0079365 k( 19) = ( 0.0000000 -0.5000000 -0.3535940), wk = 0.0039683 k( 20) = ( 0.0000000 -0.5000000 -0.1515403), wk = 0.0079365 k( 21) = ( 0.0000000 -0.5000000 0.0505134), wk = 0.0079365 k( 22) = ( 0.0000000 -0.5000000 0.2525671), wk = 0.0079365 k( 23) = ( 0.1666667 -0.0000383 0.1178647), wk = 0.0079365 k( 24) = ( 0.1666667 -0.0000383 0.3199184), wk = 0.0079365 k( 25) = ( 0.1666667 -0.0000383 0.5219721), wk = 0.0079365 k( 26) = ( 0.1666667 -0.0000383 0.7240258), wk = 0.0079365 k( 27) = ( 0.1666667 -0.0000383 -0.4882965), wk = 0.0079365 k( 28) = ( 0.1666667 -0.0000383 -0.2862428), wk = 0.0079365 k( 29) = ( 0.1666667 -0.0000383 -0.0841890), wk = 0.0079365 k( 30) = ( 0.1666667 0.1666284 0.2357293), wk = 0.0079365 k( 31) = ( 0.1666667 0.1666284 0.4377830), wk = 0.0079365 k( 32) = ( 0.1666667 0.1666284 0.6398367), wk = 0.0079365 k( 33) = ( 0.1666667 0.1666284 0.8418904), wk = 0.0079365 k( 34) = ( 0.1666667 0.1666284 -0.3704318), wk = 0.0079365 k( 35) = ( 0.1666667 0.1666284 -0.1683781), wk = 0.0079365 k( 36) = ( 0.1666667 0.1666284 0.0336756), wk = 0.0079365 k( 37) = ( 0.1666667 0.3332951 0.3535940), wk = 0.0079365 k( 38) = ( 0.1666667 0.3332951 0.5556477), wk = 0.0079365 k( 39) = ( 0.1666667 0.3332951 0.7577014), wk = 0.0079365 k( 40) = ( 0.1666667 0.3332951 0.9597551), wk = 0.0079365 k( 41) = ( 0.1666667 0.3332951 -0.2525671), wk = 0.0079365 k( 42) = ( 0.1666667 0.3332951 -0.0505134), wk = 0.0079365 k( 43) = ( 0.1666667 0.3332951 0.1515403), wk = 0.0079365 k( 44) = ( 0.1666667 -0.5000383 -0.2357293), wk = 0.0079365 k( 45) = ( 0.1666667 -0.5000383 -0.0336756), wk = 0.0079365 k( 46) = ( 0.1666667 -0.5000383 0.1683781), wk = 0.0079365 k( 47) = ( 0.1666667 -0.5000383 0.3704318), wk = 0.0079365 k( 48) = ( 0.1666667 -0.5000383 -0.8418904), wk = 0.0079365 k( 49) = ( 0.1666667 -0.5000383 -0.6398367), wk = 0.0079365 k( 50) = ( 0.1666667 -0.5000383 -0.4377830), wk = 0.0079365 k( 51) = ( 0.1666667 -0.3333716 -0.1178647), wk = 0.0079365 k( 52) = ( 0.1666667 -0.3333716 0.0841890), wk = 0.0079365 k( 53) = ( 0.1666667 -0.3333716 0.2862428), wk = 0.0079365 k( 54) = ( 0.1666667 -0.3333716 0.4882965), wk = 0.0079365 k( 55) = ( 0.1666667 -0.3333716 -0.7240258), wk = 0.0079365 k( 56) = ( 0.1666667 -0.3333716 -0.5219721), wk = 0.0079365 k( 57) = ( 0.1666667 -0.3333716 -0.3199184), wk = 0.0079365 k( 58) = ( 0.1666667 -0.1667049 0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1667049 0.2020537), wk = 0.0158730 k( 60) = ( 0.1666667 -0.1667049 0.4041074), wk = 0.0158730 k( 61) = ( 0.1666667 -0.1667049 0.6061611), wk = 0.0158730 k( 62) = ( 0.3333333 -0.0000765 0.2357293), wk = 0.0079365 k( 63) = ( 0.3333333 -0.0000765 0.4377830), wk = 0.0079365 k( 64) = ( 0.3333333 -0.0000765 0.6398367), wk = 0.0079365 k( 65) = ( 0.3333333 -0.0000765 0.8418904), wk = 0.0079365 k( 66) = ( 0.3333333 -0.0000765 -0.3704318), wk = 0.0079365 k( 67) = ( 0.3333333 -0.0000765 -0.1683781), wk = 0.0079365 k( 68) = ( 0.3333333 -0.0000765 0.0336756), wk = 0.0079365 k( 69) = ( 0.3333333 0.1665901 0.3535940), wk = 0.0079365 k( 70) = ( 0.3333333 0.1665901 0.5556477), wk = 0.0079365 k( 71) = ( 0.3333333 0.1665901 0.7577014), wk = 0.0079365 k( 72) = ( 0.3333333 0.1665901 0.9597551), wk = 0.0079365 k( 73) = ( 0.3333333 0.1665901 -0.2525671), wk = 0.0079365 k( 74) = ( 0.3333333 0.1665901 -0.0505134), wk = 0.0079365 k( 75) = ( 0.3333333 0.1665901 0.1515403), wk = 0.0079365 k( 76) = ( 0.3333333 0.3332568 0.4714586), wk = 0.0079365 k( 77) = ( 0.3333333 0.3332568 0.6735124), wk = 0.0079365 k( 78) = ( 0.3333333 0.3332568 0.8755661), wk = 0.0079365 k( 79) = ( 0.3333333 0.3332568 1.0776198), wk = 0.0079365 k( 80) = ( 0.3333333 0.3332568 -0.1347025), wk = 0.0079365 k( 81) = ( 0.3333333 0.3332568 0.0673512), wk = 0.0079365 k( 82) = ( 0.3333333 0.3332568 0.2694049), wk = 0.0079365 k( 83) = ( 0.3333333 -0.5000765 -0.1178647), wk = 0.0079365 k( 84) = ( 0.3333333 -0.5000765 0.0841890), wk = 0.0079365 k( 85) = ( 0.3333333 -0.5000765 0.2862428), wk = 0.0079365 k( 86) = ( 0.3333333 -0.5000765 0.4882965), wk = 0.0079365 k( 87) = ( 0.3333333 -0.5000765 -0.7240258), wk = 0.0079365 k( 88) = ( 0.3333333 -0.5000765 -0.5219721), wk = 0.0079365 k( 89) = ( 0.3333333 -0.5000765 -0.3199184), wk = 0.0079365 k( 90) = ( 0.3333333 -0.3334099 -0.0000000), wk = 0.0079365 k( 91) = ( 0.3333333 -0.3334099 0.2020537), wk = 0.0158730 k( 92) = ( 0.3333333 -0.3334099 0.4041074), wk = 0.0158730 k( 93) = ( 0.3333333 -0.3334099 0.6061611), wk = 0.0158730 k( 94) = ( 0.3333333 -0.1667432 0.1178647), wk = 0.0079365 k( 95) = ( 0.3333333 -0.1667432 0.3199184), wk = 0.0079365 k( 96) = ( 0.3333333 -0.1667432 0.5219721), wk = 0.0079365 k( 97) = ( 0.3333333 -0.1667432 0.7240258), wk = 0.0079365 k( 98) = ( 0.3333333 -0.1667432 -0.4882965), wk = 0.0079365 k( 99) = ( 0.3333333 -0.1667432 -0.2862428), wk = 0.0079365 k( 100) = ( 0.3333333 -0.1667432 -0.0841890), wk = 0.0079365 k( 101) = ( -0.5000000 0.0001148 -0.3535940), wk = 0.0039683 k( 102) = ( -0.5000000 0.0001148 -0.1515403), wk = 0.0079365 k( 103) = ( -0.5000000 0.0001148 0.0505134), wk = 0.0079365 k( 104) = ( -0.5000000 0.0001148 0.2525671), wk = 0.0079365 k( 105) = ( -0.5000000 0.1667815 -0.2357293), wk = 0.0079365 k( 106) = ( -0.5000000 0.1667815 -0.0336756), wk = 0.0079365 k( 107) = ( -0.5000000 0.1667815 0.1683781), wk = 0.0079365 k( 108) = ( -0.5000000 0.1667815 0.3704318), wk = 0.0079365 k( 109) = ( -0.5000000 0.1667815 -0.8418904), wk = 0.0079365 k( 110) = ( -0.5000000 0.1667815 -0.6398367), wk = 0.0079365 k( 111) = ( -0.5000000 0.1667815 -0.4377830), wk = 0.0079365 k( 112) = ( -0.5000000 0.3334481 -0.1178647), wk = 0.0079365 k( 113) = ( -0.5000000 0.3334481 0.0841890), wk = 0.0079365 k( 114) = ( -0.5000000 0.3334481 0.2862428), wk = 0.0079365 k( 115) = ( -0.5000000 0.3334481 0.4882965), wk = 0.0079365 k( 116) = ( -0.5000000 0.3334481 -0.7240258), wk = 0.0079365 k( 117) = ( -0.5000000 0.3334481 -0.5219721), wk = 0.0079365 k( 118) = ( -0.5000000 0.3334481 -0.3199184), wk = 0.0079365 k( 119) = ( -0.5000000 -0.4998852 -0.7071880), wk = 0.0039683 k( 120) = ( -0.5000000 -0.4998852 -0.5051343), wk = 0.0079365 k( 121) = ( -0.5000000 -0.4998852 -0.3030806), wk = 0.0079365 k( 122) = ( -0.5000000 -0.4998852 -0.1010269), wk = 0.0079365 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0079365 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0079365 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0079365 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0079365 k( 9) = ( 0.0000000 0.1666667 -0.4285714), wk = 0.0079365 k( 10) = ( 0.0000000 0.1666667 -0.2857143), wk = 0.0079365 k( 11) = ( 0.0000000 0.1666667 -0.1428571), wk = 0.0079365 k( 12) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0079365 k( 13) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0079365 k( 14) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0079365 k( 15) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0079365 k( 16) = ( 0.0000000 0.3333333 -0.4285714), wk = 0.0079365 k( 17) = ( 0.0000000 0.3333333 -0.2857143), wk = 0.0079365 k( 18) = ( 0.0000000 0.3333333 -0.1428571), wk = 0.0079365 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0039683 k( 20) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0079365 k( 21) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0079365 k( 22) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0079365 k( 23) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0079365 k( 24) = ( 0.1666667 0.0000000 0.1428571), wk = 0.0079365 k( 25) = ( 0.1666667 0.0000000 0.2857143), wk = 0.0079365 k( 26) = ( 0.1666667 0.0000000 0.4285714), wk = 0.0079365 k( 27) = ( 0.1666667 0.0000000 -0.4285714), wk = 0.0079365 k( 28) = ( 0.1666667 0.0000000 -0.2857143), wk = 0.0079365 k( 29) = ( 0.1666667 0.0000000 -0.1428571), wk = 0.0079365 k( 30) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0079365 k( 31) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0079365 k( 32) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0079365 k( 33) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0079365 k( 34) = ( 0.1666667 0.1666667 -0.4285714), wk = 0.0079365 k( 35) = ( 0.1666667 0.1666667 -0.2857143), wk = 0.0079365 k( 36) = ( 0.1666667 0.1666667 -0.1428571), wk = 0.0079365 k( 37) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0079365 k( 38) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0079365 k( 39) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0079365 k( 40) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0079365 k( 41) = ( 0.1666667 0.3333333 -0.4285714), wk = 0.0079365 k( 42) = ( 0.1666667 0.3333333 -0.2857143), wk = 0.0079365 k( 43) = ( 0.1666667 0.3333333 -0.1428571), wk = 0.0079365 k( 44) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0079365 k( 45) = ( 0.1666667 -0.5000000 0.1428571), wk = 0.0079365 k( 46) = ( 0.1666667 -0.5000000 0.2857143), wk = 0.0079365 k( 47) = ( 0.1666667 -0.5000000 0.4285714), wk = 0.0079365 k( 48) = ( 0.1666667 -0.5000000 -0.4285714), wk = 0.0079365 k( 49) = ( 0.1666667 -0.5000000 -0.2857143), wk = 0.0079365 k( 50) = ( 0.1666667 -0.5000000 -0.1428571), wk = 0.0079365 k( 51) = ( 0.1666667 -0.3333333 -0.0000000), wk = 0.0079365 k( 52) = ( 0.1666667 -0.3333333 0.1428571), wk = 0.0079365 k( 53) = ( 0.1666667 -0.3333333 0.2857143), wk = 0.0079365 k( 54) = ( 0.1666667 -0.3333333 0.4285714), wk = 0.0079365 k( 55) = ( 0.1666667 -0.3333333 -0.4285714), wk = 0.0079365 k( 56) = ( 0.1666667 -0.3333333 -0.2857143), wk = 0.0079365 k( 57) = ( 0.1666667 -0.3333333 -0.1428571), wk = 0.0079365 k( 58) = ( 0.1666667 -0.1666667 -0.0000000), wk = 0.0079365 k( 59) = ( 0.1666667 -0.1666667 0.1428571), wk = 0.0158730 k( 60) = ( 0.1666667 -0.1666667 0.2857143), wk = 0.0158730 k( 61) = ( 0.1666667 -0.1666667 0.4285714), wk = 0.0158730 k( 62) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0079365 k( 63) = ( 0.3333333 0.0000000 0.1428571), wk = 0.0079365 k( 64) = ( 0.3333333 0.0000000 0.2857143), wk = 0.0079365 k( 65) = ( 0.3333333 0.0000000 0.4285714), wk = 0.0079365 k( 66) = ( 0.3333333 0.0000000 -0.4285714), wk = 0.0079365 k( 67) = ( 0.3333333 0.0000000 -0.2857143), wk = 0.0079365 k( 68) = ( 0.3333333 0.0000000 -0.1428571), wk = 0.0079365 k( 69) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0079365 k( 70) = ( 0.3333333 0.1666667 0.1428571), wk = 0.0079365 k( 71) = ( 0.3333333 0.1666667 0.2857143), wk = 0.0079365 k( 72) = ( 0.3333333 0.1666667 0.4285714), wk = 0.0079365 k( 73) = ( 0.3333333 0.1666667 -0.4285714), wk = 0.0079365 k( 74) = ( 0.3333333 0.1666667 -0.2857143), wk = 0.0079365 k( 75) = ( 0.3333333 0.1666667 -0.1428571), wk = 0.0079365 k( 76) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0079365 k( 77) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0079365 k( 78) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0079365 k( 79) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0079365 k( 80) = ( 0.3333333 0.3333333 -0.4285714), wk = 0.0079365 k( 81) = ( 0.3333333 0.3333333 -0.2857143), wk = 0.0079365 k( 82) = ( 0.3333333 0.3333333 -0.1428571), wk = 0.0079365 k( 83) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0079365 k( 84) = ( 0.3333333 -0.5000000 0.1428571), wk = 0.0079365 k( 85) = ( 0.3333333 -0.5000000 0.2857143), wk = 0.0079365 k( 86) = ( 0.3333333 -0.5000000 0.4285714), wk = 0.0079365 k( 87) = ( 0.3333333 -0.5000000 -0.4285714), wk = 0.0079365 k( 88) = ( 0.3333333 -0.5000000 -0.2857143), wk = 0.0079365 k( 89) = ( 0.3333333 -0.5000000 -0.1428571), wk = 0.0079365 k( 90) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0079365 k( 91) = ( 0.3333333 -0.3333333 0.1428571), wk = 0.0158730 k( 92) = ( 0.3333333 -0.3333333 0.2857143), wk = 0.0158730 k( 93) = ( 0.3333333 -0.3333333 0.4285714), wk = 0.0158730 k( 94) = ( 0.3333333 -0.1666667 -0.0000000), wk = 0.0079365 k( 95) = ( 0.3333333 -0.1666667 0.1428571), wk = 0.0079365 k( 96) = ( 0.3333333 -0.1666667 0.2857143), wk = 0.0079365 k( 97) = ( 0.3333333 -0.1666667 0.4285714), wk = 0.0079365 k( 98) = ( 0.3333333 -0.1666667 -0.4285714), wk = 0.0079365 k( 99) = ( 0.3333333 -0.1666667 -0.2857143), wk = 0.0079365 k( 100) = ( 0.3333333 -0.1666667 -0.1428571), wk = 0.0079365 k( 101) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0039683 k( 102) = ( -0.5000000 0.0000000 0.1428571), wk = 0.0079365 k( 103) = ( -0.5000000 0.0000000 0.2857143), wk = 0.0079365 k( 104) = ( -0.5000000 0.0000000 0.4285714), wk = 0.0079365 k( 105) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0079365 k( 106) = ( -0.5000000 0.1666667 0.1428571), wk = 0.0079365 k( 107) = ( -0.5000000 0.1666667 0.2857143), wk = 0.0079365 k( 108) = ( -0.5000000 0.1666667 0.4285714), wk = 0.0079365 k( 109) = ( -0.5000000 0.1666667 -0.4285714), wk = 0.0079365 k( 110) = ( -0.5000000 0.1666667 -0.2857143), wk = 0.0079365 k( 111) = ( -0.5000000 0.1666667 -0.1428571), wk = 0.0079365 k( 112) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0079365 k( 113) = ( -0.5000000 0.3333333 0.1428571), wk = 0.0079365 k( 114) = ( -0.5000000 0.3333333 0.2857143), wk = 0.0079365 k( 115) = ( -0.5000000 0.3333333 0.4285714), wk = 0.0079365 k( 116) = ( -0.5000000 0.3333333 -0.4285714), wk = 0.0079365 k( 117) = ( -0.5000000 0.3333333 -0.2857143), wk = 0.0079365 k( 118) = ( -0.5000000 0.3333333 -0.1428571), wk = 0.0079365 k( 119) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0039683 k( 120) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0079365 k( 121) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0079365 k( 122) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0079365 Dense grid: 62079 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27317 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 146, 40) NL pseudopotentials 0.14 Mb ( 73, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1292) G-vector shells 0.00 Mb ( 618) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.36 Mb ( 146, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 31.99757, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 58.2 secs per-process dynamical memory: 51.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.4 total cpu time spent up to now is 77.7 secs total energy = -146.98364999 Ry Harris-Foulkes estimate = -148.34278842 Ry estimated scf accuracy < 3.03126008 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.47E-03, avg # of iterations = 2.6 total cpu time spent up to now is 97.9 secs total energy = -147.60137165 Ry Harris-Foulkes estimate = -148.25701952 Ry estimated scf accuracy < 2.59808051 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.12E-03, avg # of iterations = 1.0 total cpu time spent up to now is 113.0 secs total energy = -147.93509488 Ry Harris-Foulkes estimate = -147.97015112 Ry estimated scf accuracy < 0.28873270 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.02E-04, avg # of iterations = 1.1 total cpu time spent up to now is 128.0 secs total energy = -147.94692911 Ry Harris-Foulkes estimate = -147.95554733 Ry estimated scf accuracy < 0.07472277 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 3.0 total cpu time spent up to now is 151.1 secs total energy = -147.93156410 Ry Harris-Foulkes estimate = -147.97043582 Ry estimated scf accuracy < 0.10615758 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.6 total cpu time spent up to now is 166.8 secs total energy = -147.94373532 Ry Harris-Foulkes estimate = -147.97710904 Ry estimated scf accuracy < 0.21228454 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 1.0 total cpu time spent up to now is 181.7 secs total energy = -147.95906757 Ry Harris-Foulkes estimate = -147.95896095 Ry estimated scf accuracy < 0.00052643 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 3.4 total cpu time spent up to now is 213.6 secs total energy = -147.95981547 Ry Harris-Foulkes estimate = -147.96000295 Ry estimated scf accuracy < 0.00806098 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 228.5 secs total energy = -147.95923982 Ry Harris-Foulkes estimate = -147.95985317 Ry estimated scf accuracy < 0.00664793 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 2.0 total cpu time spent up to now is 244.8 secs total energy = -147.95931652 Ry Harris-Foulkes estimate = -147.95944260 Ry estimated scf accuracy < 0.00090170 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-06, avg # of iterations = 1.0 total cpu time spent up to now is 259.7 secs total energy = -147.95938250 Ry Harris-Foulkes estimate = -147.95938818 Ry estimated scf accuracy < 0.00002753 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.60E-08, avg # of iterations = 3.0 total cpu time spent up to now is 283.2 secs total energy = -147.95939447 Ry Harris-Foulkes estimate = -147.95939694 Ry estimated scf accuracy < 0.00001748 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.46E-08, avg # of iterations = 1.0 total cpu time spent up to now is 298.1 secs total energy = -147.95939617 Ry Harris-Foulkes estimate = -147.95939626 Ry estimated scf accuracy < 0.00000724 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 2.1 total cpu time spent up to now is 315.3 secs total energy = -147.95939509 Ry Harris-Foulkes estimate = -147.95939903 Ry estimated scf accuracy < 0.00002355 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 1.0 total cpu time spent up to now is 330.2 secs total energy = -147.95939534 Ry Harris-Foulkes estimate = -147.95939603 Ry estimated scf accuracy < 0.00000241 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.54E-09, avg # of iterations = 2.9 total cpu time spent up to now is 351.0 secs total energy = -147.95939573 Ry Harris-Foulkes estimate = -147.95939577 Ry estimated scf accuracy < 0.00000023 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.25E-10, avg # of iterations = 2.3 total cpu time spent up to now is 368.0 secs total energy = -147.95939575 Ry Harris-Foulkes estimate = -147.95939575 Ry estimated scf accuracy < 0.00000012 Ry iteration # 18 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.79E-10, avg # of iterations = 1.4 total cpu time spent up to now is 383.6 secs total energy = -147.95939573 Ry Harris-Foulkes estimate = -147.95939575 Ry estimated scf accuracy < 0.00000008 Ry iteration # 19 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-10, avg # of iterations = 2.9 total cpu time spent up to now is 402.6 secs total energy = -147.95939575 Ry Harris-Foulkes estimate = -147.95939575 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.24E-11, avg # of iterations = 3.2 total cpu time spent up to now is 426.0 secs total energy = -147.95939575 Ry Harris-Foulkes estimate = -147.95939575 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.48E-11, avg # of iterations = 1.0 total cpu time spent up to now is 440.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -16.6089 -16.6089 -15.0202 -15.0202 -14.2961 -14.2961 -14.2951 -14.2951 -7.1501 -7.1501 -3.7605 -3.7605 -2.1753 -2.1753 -2.1710 -2.1710 -1.0594 -1.0594 -0.8102 -0.8102 -0.6886 -0.6886 0.3781 0.3781 0.6874 0.6874 0.6988 0.6988 1.7652 1.7652 2.0745 2.0745 2.0809 2.0809 2.2975 2.2975 3.6354 3.6354 3.6764 3.6764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2230 0.2230 0.1518 0.1518 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2021 ( 3451 PWs) bands (ev): -16.5242 -16.5242 -15.1603 -15.1597 -14.4195 -14.4194 -14.1383 -14.1375 -7.2365 -7.2364 -3.6265 -3.6252 -2.0905 -2.0875 -1.9951 -1.9928 -1.0942 -1.0877 -0.9775 -0.9763 -0.6254 -0.6172 0.2517 0.2590 0.8159 0.8230 0.9948 1.0004 1.5003 1.5026 1.9501 1.9508 2.1828 2.1896 2.3484 2.3582 3.2576 3.2586 3.6027 3.6097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4041 ( 3427 PWs) bands (ev): -16.2921 -16.2920 -15.3742 -15.3737 -14.7343 -14.7342 -13.8837 -13.8830 -7.4566 -7.4565 -3.1499 -3.1478 -1.8840 -1.8821 -1.5806 -1.5801 -1.2572 -1.2522 -1.0730 -1.0681 -0.4623 -0.4481 -0.1286 -0.1204 0.8883 0.8978 1.2002 1.2056 1.3435 1.3543 1.6503 1.6525 2.1619 2.1654 2.5725 2.5864 2.7056 2.7062 3.4394 3.4517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6062 ( 3418 PWs) bands (ev): -16.0131 -16.0130 -15.5033 -15.5031 -15.0748 -15.0748 -13.7214 -13.7211 -7.6443 -7.6442 -2.6115 -2.6106 -1.6747 -1.6731 -1.2566 -1.2483 -1.0651 -1.0581 -0.9063 -0.8987 -0.6147 -0.6100 -0.5470 -0.5418 0.4807 0.4814 0.8075 0.8135 1.3299 1.3357 1.4466 1.4482 2.2543 2.2583 2.8106 2.8203 2.8702 2.8709 3.1837 3.1944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667 0.1179 ( 3443 PWs) bands (ev): -16.5322 -16.5322 -15.1553 -15.1547 -14.2975 -14.2974 -14.2584 -14.2577 -7.2114 -7.2114 -3.6381 -3.6370 -2.1929 -2.1899 -1.9730 -1.9710 -1.0823 -1.0762 -0.8221 -0.8135 -0.7802 -0.7792 0.3030 0.3087 0.7915 0.7939 0.8254 0.8354 1.5935 1.5955 2.0078 2.0142 2.1813 2.1967 2.2800 2.2832 3.3643 3.3717 3.6495 3.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9602 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3199 ( 3427 PWs) bands (ev): -16.3617 -16.3617 -15.3716 -15.3710 -14.5197 -14.5191 -14.0241 -14.0232 -7.3595 -7.3593 -3.3083 -3.3065 -2.0982 -2.0946 -1.8440 -1.8424 -1.1401 -1.1304 -0.8891 -0.8824 -0.5739 -0.5648 0.0581 0.0678 0.8823 0.8898 1.1611 1.1659 1.4349 1.4409 1.7948 1.7998 2.1751 2.1802 2.4132 2.4248 2.7913 2.8015 3.5387 3.5478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.5220 ( 3422 PWs) bands (ev): -16.0939 -16.0938 -15.5521 -15.5516 -14.8559 -14.8552 -13.8074 -13.8067 -7.5580 -7.5579 -2.7423 -2.7400 -1.9467 -1.9442 -1.6114 -1.6093 -1.1712 -1.1664 -0.6996 -0.6912 -0.5572 -0.5554 -0.2689 -0.2640 0.6024 0.6132 1.0176 1.0312 1.2672 1.2749 1.6121 1.6182 2.1855 2.1991 2.6282 2.6411 2.8166 2.8199 3.2996 3.3139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.7240 ( 3415 PWs) bands (ev): -15.9409 -15.9409 -15.6171 -15.6164 -15.0274 -15.0265 -13.7346 -13.7341 -7.6379 -7.6377 -2.4984 -2.4949 -1.9199 -1.9142 -1.2096 -1.2044 -1.0870 -1.0808 -0.8739 -0.8675 -0.4561 -0.4499 -0.4280 -0.4198 0.1014 0.1127 0.8616 0.8764 1.3196 1.3220 1.5313 1.5401 2.2558 2.2688 2.8109 2.8130 2.9871 3.0066 3.0746 3.0951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1667-0.4883 ( 3424 PWs) bands (ev): -16.1397 -16.1396 -15.5287 -15.5282 -14.8014 -14.8007 -13.8354 -13.8346 -7.5290 -7.5288 -2.8326 -2.8304 -1.9551 -1.9530 -1.6850 -1.6835 -1.1824 -1.1771 -0.7143 -0.7080 -0.5521 -0.5475 -0.2196 -0.2163 0.7077 0.7171 1.0786 1.0896 1.2630 1.2720 1.6380 1.6436 2.1695 2.1826 2.5814 2.5948 2.7765 2.7810 3.3466 3.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.2862 ( 3434 PWs) bands (ev): -16.3995 -16.3994 -15.3344 -15.3338 -14.4690 -14.4683 -14.0680 -14.0671 -7.3270 -7.3269 -3.3874 -3.3857 -2.1330 -2.1293 -1.8536 -1.8517 -1.1234 -1.1133 -0.9056 -0.8991 -0.6047 -0.5962 0.1134 0.1234 0.8760 0.8828 1.1207 1.1277 1.4621 1.4678 1.8318 1.8371 2.1822 2.1889 2.3862 2.3969 2.8723 2.8827 3.5667 3.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000 0.1667-0.0842 ( 3439 PWs) bands (ev): -16.5460 -16.5460 -15.1294 -15.1290 -14.3112 -14.3107 -14.2536 -14.2529 -7.1998 -7.1997 -3.6605 -3.6596 -2.1788 -2.1761 -2.0107 -2.0089 -1.0725 -1.0671 -0.8354 -0.8300 -0.7710 -0.7661 0.3202 0.3249 0.7608 0.7644 0.7945 0.8021 1.6200 1.6225 2.0280 2.0340 2.1684 2.1824 2.2773 2.2799 3.4347 3.4409 3.6518 3.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8973 0.8499 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.2357 ( 3428 PWs) bands (ev): -16.3275 -16.3274 -15.4534 -15.4530 -14.3011 -14.3011 -14.2057 -14.2051 -7.3292 -7.3291 -3.2635 -3.2621 -2.2497 -2.2471 -1.9338 -1.9333 -1.0562 -1.0494 -0.7523 -0.7434 -0.6396 -0.6371 0.0903 0.0967 0.8449 0.8471 1.0235 1.0361 1.5891 1.5911 1.8115 1.8185 2.1644 2.1829 2.3368 2.3380 2.7966 2.8097 3.6150 3.6152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.4378 ( 3424 PWs) bands (ev): -16.1405 -16.1404 -15.6330 -15.6327 -14.5516 -14.5506 -13.9846 -13.9836 -7.4407 -7.4406 -2.8592 -2.8573 -2.1641 -2.1622 -2.0932 -2.0921 -1.0527 -1.0461 -0.6964 -0.6840 -0.3919 -0.3889 -0.0900 -0.0840 0.7315 0.7337 1.1458 1.1505 1.3937 1.3969 1.7293 1.7340 2.1518 2.1596 2.4108 2.4182 2.6637 2.6682 3.4893 3.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.6398 ( 3426 PWs) bands (ev): -16.0227 -16.0225 -15.6515 -15.6511 -14.8082 -14.8072 -13.8380 -13.8370 -7.5392 -7.5390 -2.6861 -2.6827 -2.0599 -2.0555 -1.5422 -1.5387 -1.1617 -1.1555 -0.9113 -0.9028 -0.3504 -0.3407 -0.1149 -0.1038 0.1849 0.1923 0.9653 0.9775 1.3708 1.3752 1.6809 1.6895 2.2261 2.2416 2.6131 2.6174 2.9048 2.9095 3.3045 3.3189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.8419 ( 3423 PWs) bands (ev): -16.0435 -16.0433 -15.6620 -15.6617 -14.7439 -14.7429 -13.8689 -13.8679 -7.5164 -7.5162 -2.7013 -2.6982 -2.1076 -2.1036 -1.7659 -1.7639 -1.1254 -1.1190 -0.7852 -0.7740 -0.3407 -0.3338 -0.1422 -0.1342 0.3492 0.3566 1.0189 1.0296 1.3592 1.3629 1.6980 1.7053 2.1951 2.2099 2.5564 2.5639 2.8389 2.8423 3.3583 3.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.3704 ( 3428 PWs) bands (ev): -16.2057 -16.2057 -15.5860 -15.5857 -14.4487 -14.4478 -14.0629 -14.0619 -7.3983 -7.3982 -3.0001 -2.9985 -2.2046 -2.2026 -2.1006 -2.0995 -1.0206 -1.0129 -0.7167 -0.7050 -0.4572 -0.4536 -0.0332 -0.0289 0.8425 0.8444 1.1461 1.1511 1.4741 1.4779 1.7404 1.7434 2.1580 2.1670 2.3756 2.3775 2.6096 2.6172 3.5452 3.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.1684 ( 3432 PWs) bands (ev): -16.3734 -16.3734 -15.3828 -15.3823 -14.3512 -14.3504 -14.1740 -14.1730 -7.3076 -7.3075 -3.3568 -3.3555 -2.2046 -2.2017 -1.8568 -1.8556 -1.1202 -1.1135 -0.8136 -0.8063 -0.6813 -0.6742 0.1511 0.1580 0.7807 0.7848 0.9547 0.9664 1.5904 1.5934 1.8761 1.8827 2.1694 2.1848 2.3184 2.3217 2.9761 2.9874 3.6222 3.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.0337 ( 3431 PWs) bands (ev): -16.4216 -16.4216 -15.2872 -15.2868 -14.4565 -14.4557 -14.1077 -14.1067 -7.2889 -7.2887 -3.4503 -3.4491 -2.0313 -2.0282 -1.8599 -1.8581 -1.1370 -1.1339 -1.0404 -1.0333 -0.6412 -0.6287 0.2077 0.2150 0.6910 0.6998 0.8760 0.8823 1.5665 1.5722 1.9779 1.9814 2.1363 2.1412 2.3361 2.3464 3.2267 3.2305 3.6006 3.6085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9963 0.0031 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3536 ( 3426 PWs) bands (ev): -16.1537 -16.1537 -15.6670 -15.6670 -14.3030 -14.3030 -14.1857 -14.1857 -7.3856 -7.3856 -2.9129 -2.9129 -2.2844 -2.2844 -2.2156 -2.2156 -1.0098 -1.0098 -0.6748 -0.6748 -0.3611 -0.3611 -0.0385 -0.0385 0.8580 0.8580 1.0800 1.0800 1.5932 1.5932 1.7216 1.7216 2.1206 2.1206 2.3882 2.3882 2.5176 2.5176 3.5881 3.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.1515 ( 3424 PWs) bands (ev): -16.2002 -16.2001 -15.5597 -15.5595 -14.5336 -14.5326 -14.0142 -14.0131 -7.4068 -7.4067 -3.0394 -3.0378 -2.0916 -2.0888 -1.9092 -1.9065 -1.1591 -1.1529 -0.8167 -0.8084 -0.4472 -0.4431 -0.0023 0.0031 0.6036 0.6107 1.0036 1.0066 1.5117 1.5153 1.8082 1.8133 2.1559 2.1678 2.4114 2.4142 2.8303 2.8392 3.5323 3.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0505 ( 3425 PWs) bands (ev): -16.2215 -16.2213 -15.4979 -15.4978 -14.6217 -14.6207 -13.9651 -13.9640 -7.4185 -7.4182 -3.0910 -3.0893 -1.9657 -1.9628 -1.6682 -1.6654 -1.2254 -1.2216 -1.0599 -1.0547 -0.4669 -0.4571 0.0361 0.0436 0.5057 0.5163 0.9393 0.9429 1.4879 1.4915 1.8326 1.8385 2.1878 2.1978 2.4408 2.4449 2.9808 2.9859 3.4900 3.5013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2526 ( 3420 PWs) bands (ev): -16.1695 -16.1694 -15.6338 -15.6336 -14.4021 -14.4012 -14.1041 -14.1031 -7.3922 -7.3921 -2.9589 -2.9578 -2.2285 -2.2272 -2.1249 -2.1235 -1.0616 -1.0571 -0.6900 -0.6823 -0.3899 -0.3874 -0.0418 -0.0381 0.7686 0.7714 1.0615 1.0663 1.5565 1.5592 1.7589 1.7628 2.1255 2.1359 2.3829 2.3847 2.6288 2.6369 3.5719 3.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1179 ( 3443 PWs) bands (ev): -16.5322 -16.5322 -15.1553 -15.1547 -14.2975 -14.2974 -14.2584 -14.2577 -7.2114 -7.2114 -3.6381 -3.6370 -2.1929 -2.1899 -1.9730 -1.9710 -1.0823 -1.0762 -0.8221 -0.8135 -0.7802 -0.7792 0.3030 0.3087 0.7915 0.7939 0.8254 0.8354 1.5935 1.5955 2.0078 2.0142 2.1813 2.1967 2.2800 2.2832 3.3643 3.3717 3.6495 3.6496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9602 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.3199 ( 3427 PWs) bands (ev): -16.3617 -16.3617 -15.3716 -15.3710 -14.5197 -14.5191 -14.0241 -14.0232 -7.3595 -7.3593 -3.3083 -3.3065 -2.0982 -2.0946 -1.8440 -1.8424 -1.1401 -1.1304 -0.8891 -0.8824 -0.5739 -0.5648 0.0581 0.0678 0.8823 0.8898 1.1611 1.1659 1.4349 1.4409 1.7948 1.7998 2.1751 2.1802 2.4132 2.4248 2.7913 2.8015 3.5387 3.5478 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.5220 ( 3422 PWs) bands (ev): -16.0939 -16.0938 -15.5521 -15.5516 -14.8559 -14.8552 -13.8074 -13.8067 -7.5580 -7.5579 -2.7423 -2.7400 -1.9467 -1.9441 -1.6114 -1.6093 -1.1712 -1.1664 -0.6996 -0.6912 -0.5572 -0.5554 -0.2689 -0.2640 0.6024 0.6132 1.0176 1.0312 1.2672 1.2749 1.6121 1.6182 2.1855 2.1991 2.6282 2.6411 2.8166 2.8199 3.2996 3.3139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.7240 ( 3415 PWs) bands (ev): -15.9409 -15.9409 -15.6171 -15.6164 -15.0274 -15.0265 -13.7346 -13.7341 -7.6379 -7.6377 -2.4984 -2.4949 -1.9199 -1.9142 -1.2096 -1.2044 -1.0870 -1.0808 -0.8739 -0.8675 -0.4561 -0.4499 -0.4280 -0.4198 0.1014 0.1127 0.8616 0.8764 1.3195 1.3220 1.5313 1.5401 2.2558 2.2688 2.8109 2.8130 2.9871 3.0066 3.0746 3.0951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000-0.4883 ( 3424 PWs) bands (ev): -16.1397 -16.1396 -15.5287 -15.5282 -14.8014 -14.8007 -13.8354 -13.8346 -7.5290 -7.5288 -2.8326 -2.8304 -1.9551 -1.9530 -1.6850 -1.6835 -1.1824 -1.1771 -0.7143 -0.7079 -0.5521 -0.5475 -0.2196 -0.2163 0.7077 0.7171 1.0785 1.0896 1.2630 1.2720 1.6380 1.6436 2.1695 2.1826 2.5814 2.5948 2.7765 2.7810 3.3466 3.3604 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.2862 ( 3434 PWs) bands (ev): -16.3995 -16.3994 -15.3344 -15.3338 -14.4690 -14.4683 -14.0680 -14.0671 -7.3270 -7.3269 -3.3874 -3.3857 -2.1330 -2.1293 -1.8536 -1.8517 -1.1234 -1.1133 -0.9056 -0.8991 -0.6047 -0.5962 0.1134 0.1234 0.8760 0.8828 1.1207 1.1277 1.4621 1.4678 1.8318 1.8371 2.1822 2.1889 2.3862 2.3969 2.8723 2.8827 3.5667 3.5745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.0000-0.0842 ( 3439 PWs) bands (ev): -16.5460 -16.5460 -15.1294 -15.1289 -14.3112 -14.3107 -14.2536 -14.2529 -7.1998 -7.1997 -3.6605 -3.6596 -2.1788 -2.1761 -2.0107 -2.0089 -1.0725 -1.0671 -0.8354 -0.8300 -0.7710 -0.7661 0.3202 0.3249 0.7608 0.7644 0.7945 0.8020 1.6200 1.6225 2.0280 2.0340 2.1684 2.1824 2.2773 2.2799 3.4347 3.4409 3.6518 3.6533 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8973 0.8499 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1666 0.2357 ( 3433 PWs) bands (ev): -16.4237 -16.4236 -15.2824 -15.2820 -14.4619 -14.4610 -14.1047 -14.1037 -7.2882 -7.2880 -3.4542 -3.4530 -2.0110 -2.0080 -1.8729 -1.8714 -1.1212 -1.1175 -1.0682 -1.0587 -0.6388 -0.6261 0.2092 0.2166 0.6876 0.6965 0.8724 0.8782 1.5650 1.5708 1.9841 1.9872 2.1324 2.1370 2.3382 2.3488 3.2403 3.2425 3.5979 3.6061 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9955 0.9943 0.0041 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1666 0.4378 ( 3427 PWs) bands (ev): -16.1906 -16.1906 -15.4712 -15.4711 -14.7864 -14.7856 -13.8531 -13.8521 -7.5035 -7.5033 -2.9662 -2.9638 -1.8427 -1.8386 -1.5045 -1.4994 -1.2891 -1.2815 -1.0314 -1.0291 -0.4224 -0.4102 -0.1657 -0.1576 0.6196 0.6305 1.0403 1.0524 1.2391 1.2445 1.7274 1.7350 2.2395 2.2485 2.5725 2.5801 2.8153 2.8174 3.3850 3.3974 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1666 0.6398 ( 3412 PWs) bands (ev): -15.9717 -15.9717 -15.5267 -15.5266 -15.1073 -15.1066 -13.7109 -13.7099 -7.6615 -7.6613 -2.5106 -2.5053 -1.6997 -1.6892 -1.2776 -1.2722 -1.0282 -1.0213 -0.8369 -0.8355 -0.6658 -0.6629 -0.3962 -0.3881 0.3743 0.3798 0.5721 0.5829 1.1862 1.1886 1.5128 1.5263 2.3991 2.4075 2.7834 2.7875 2.9351 2.9460 3.1305 3.1471 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1666 0.8419 ( 3414 PWs) bands (ev): -16.0257 -16.0257 -15.5271 -15.5270 -15.0200 -15.0193 -13.7407 -13.7397 -7.6265 -7.6263 -2.6124 -2.6082 -1.7387 -1.7306 -1.3510 -1.3481 -1.1264 -1.1246 -0.9145 -0.9142 -0.5226 -0.5197 -0.3526 -0.3472 0.4415 0.4486 0.7549 0.7645 1.1474 1.1511 1.5696 1.5808 2.3551 2.3654 2.7221 2.7267 2.8959 2.9010 3.2017 3.2151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1666-0.3704 ( 3426 PWs) bands (ev): -16.2773 -16.2772 -15.4177 -15.4175 -14.6673 -14.6665 -13.9303 -13.9292 -7.4282 -7.4280 -3.1583 -3.1564 -1.9012 -1.8977 -1.6239 -1.6220 -1.2630 -1.2583 -1.0618 -1.0583 -0.4811 -0.4692 -0.0226 -0.0145 0.6789 0.6907 1.0216 1.0280 1.3853 1.3882 1.8164 1.8225 2.1884 2.1954 2.4898 2.4995 2.8804 2.8827 3.4689 3.4805 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1666-0.1684 ( 3442 PWs) bands (ev): -16.4762 -16.4762 -15.2129 -15.2126 -14.3858 -14.3849 -14.1887 -14.1877 -7.2365 -7.2364 -3.5410 -3.5401 -2.0520 -2.0495 -1.9748 -1.9732 -1.1250 -1.1228 -0.9776 -0.9684 -0.7004 -0.6882 0.2912 0.2972 0.6533 0.6598 0.7490 0.7555 1.6564 1.6596 2.0486 2.0501 2.1263 2.1325 2.2755 2.2827 3.4369 3.4389 3.6417 3.6475 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6593 0.6327 0.0064 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1666 0.0337 ( 3445 PWs) bands (ev): -16.5304 -16.5304 -15.1201 -15.1200 -14.3054 -14.3046 -14.2967 -14.2958 -7.1843 -7.1843 -3.6118 -3.6116 -2.0942 -2.0935 -2.0889 -2.0883 -1.1546 -1.1545 -0.8500 -0.8484 -0.7327 -0.7301 0.4034 0.4048 0.5627 0.5636 0.5725 0.5731 1.8014 1.8024 2.1134 2.1150 2.1194 2.1252 2.1984 2.2004 3.6576 3.6589 3.7001 3.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0162 0.0144 0.0105 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3536 ( 3419 PWs) bands (ev): -16.2092 -16.2091 -15.5349 -15.5347 -14.5703 -14.5693 -13.9927 -13.9916 -7.4116 -7.4114 -3.0615 -3.0599 -2.0423 -2.0392 -1.8248 -1.8219 -1.1886 -1.1826 -0.8946 -0.8870 -0.4580 -0.4514 0.0147 0.0208 0.5592 0.5676 0.9794 0.9821 1.5013 1.5049 1.8191 1.8246 2.1684 2.1797 2.4233 2.4265 2.8917 2.8998 3.5166 3.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.5556 ( 3408 PWs) bands (ev): -16.0250 -16.0249 -15.6030 -15.6026 -14.9023 -14.9013 -13.7855 -13.7844 -7.5866 -7.5864 -2.6193 -2.6146 -1.9143 -1.9075 -1.5809 -1.5787 -1.1404 -1.1368 -0.7464 -0.7342 -0.4935 -0.4882 -0.1944 -0.1833 0.3270 0.3315 0.9096 0.9226 1.1463 1.1492 1.6320 1.6417 2.3188 2.3337 2.6374 2.6390 2.9075 2.9133 3.2383 3.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.7577 ( 3416 PWs) bands (ev): -15.9894 -15.9894 -15.5683 -15.5680 -15.0204 -15.0194 -13.7389 -13.7378 -7.6327 -7.6325 -2.5420 -2.5362 -1.8059 -1.7962 -1.3743 -1.3713 -1.1011 -1.0981 -0.8633 -0.8572 -0.5485 -0.5447 -0.1794 -0.1672 0.1755 0.1810 0.7670 0.7817 1.1409 1.1435 1.5710 1.5833 2.3916 2.4057 2.7160 2.7179 2.9430 2.9553 3.1589 3.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.9598 ( 3420 PWs) bands (ev): -16.1056 -16.1055 -15.5961 -15.5959 -14.7374 -14.7364 -13.8736 -13.8725 -7.5061 -7.5059 -2.8161 -2.8133 -1.9860 -1.9822 -1.7619 -1.7603 -1.1538 -1.1477 -0.8269 -0.8170 -0.3852 -0.3772 -0.1455 -0.1354 0.4686 0.4751 1.0155 1.0262 1.2916 1.2966 1.7203 1.7277 2.2330 2.2460 2.5335 2.5358 2.8346 2.8388 3.3794 3.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.2526 ( 3427 PWs) bands (ev): -16.3055 -16.3054 -15.4421 -15.4419 -14.4254 -14.4244 -14.1266 -14.1255 -7.3265 -7.3263 -3.2593 -3.2581 -2.0999 -2.0972 -1.8189 -1.8172 -1.2475 -1.2437 -0.8956 -0.8886 -0.5888 -0.5791 0.1679 0.1733 0.5860 0.5940 0.8254 0.8349 1.6572 1.6635 1.9061 1.9109 2.1402 2.1504 2.3161 2.3202 3.1229 3.1320 3.6230 3.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0505 ( 3442 PWs) bands (ev): -16.4141 -16.4140 -15.2789 -15.2788 -14.3375 -14.3366 -14.2567 -14.2557 -7.2387 -7.2386 -3.4268 -3.4262 -2.0350 -2.0330 -1.9214 -1.9206 -1.4035 -1.4025 -0.8345 -0.8265 -0.6518 -0.6413 0.3193 0.3257 0.5023 0.5064 0.5332 0.5413 1.8135 1.8169 2.0276 2.0338 2.1490 2.1530 2.2089 2.2134 3.5672 3.5719 3.6979 3.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9004 0.8515 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1515 ( 3435 PWs) bands (ev): -16.3767 -16.3766 -15.3451 -15.3449 -14.3215 -14.3206 -14.2486 -14.2478 -7.2672 -7.2671 -3.3774 -3.3766 -2.0987 -2.0963 -1.8482 -1.8477 -1.3272 -1.3264 -0.8515 -0.8461 -0.6678 -0.6576 0.2772 0.2824 0.5581 0.5626 0.6341 0.6463 1.7718 1.7751 1.9633 1.9704 2.1541 2.1634 2.2370 2.2398 3.3869 3.3946 3.6870 3.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9983 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.2357 ( 3415 PWs) bands (ev): -16.1104 -16.1103 -15.6489 -15.6486 -14.6033 -14.6024 -13.9498 -13.9488 -7.4619 -7.4617 -2.7996 -2.7975 -2.1638 -2.1614 -2.0336 -2.0323 -1.0718 -1.0656 -0.6995 -0.6871 -0.3632 -0.3605 -0.1185 -0.1109 0.6480 0.6521 1.1233 1.1296 1.3688 1.3720 1.7239 1.7292 2.1538 2.1644 2.4438 2.4526 2.7055 2.7092 3.4577 3.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.0337 ( 3426 PWs) bands (ev): -16.1454 -16.1453 -15.4979 -15.4977 -14.8401 -14.8393 -13.8220 -13.8209 -7.5373 -7.5370 -2.8654 -2.8627 -1.8281 -1.8233 -1.4930 -1.4893 -1.2600 -1.2547 -0.9766 -0.9742 -0.4147 -0.4026 -0.2334 -0.2251 0.5827 0.5923 1.0390 1.0532 1.1569 1.1633 1.6859 1.6941 2.2642 2.2743 2.6066 2.6133 2.8180 2.8203 3.3411 3.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.1684 ( 3425 PWs) bands (ev): -16.1232 -16.1231 -15.5949 -15.5945 -14.7036 -14.7027 -13.8878 -13.8867 -7.4963 -7.4961 -2.8169 -2.8143 -2.0428 -2.0400 -1.8819 -1.8807 -1.1139 -1.1079 -0.6982 -0.6858 -0.4499 -0.4487 -0.1692 -0.1616 0.6475 0.6518 1.1219 1.1308 1.2254 1.2325 1.7096 1.7158 2.1924 2.2044 2.5014 2.5096 2.7700 2.7740 3.3965 3.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.5000 0.3704 ( 3426 PWs) bands (ev): -16.1239 -16.1237 -15.6777 -15.6776 -14.4030 -14.4021 -14.1129 -14.1119 -7.3903 -7.3902 -2.9047 -2.9037 -2.2180 -2.2157 -2.1548 -2.1522 -1.1572 -1.1547 -0.6863 -0.6818 -0.2972 -0.2959 0.0099 0.0129 0.5881 0.5920 1.0187 1.0261 1.6438 1.6514 1.7727 1.7794 2.0997 2.1082 2.3860 2.3889 2.6884 2.6988 3.5874 3.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0432 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.8419 ( 3424 PWs) bands (ev): -16.2156 -16.2153 -15.5444 -15.5443 -14.3922 -14.3913 -14.1669 -14.1660 -7.3315 -7.3313 -3.1326 -3.1317 -2.1008 -2.0988 -1.9172 -1.9153 -1.3007 -1.2969 -0.7996 -0.7938 -0.5684 -0.5604 0.2018 0.2059 0.4573 0.4653 0.7237 0.7359 1.7584 1.7683 1.8789 1.8864 2.1230 2.1294 2.3041 2.3059 3.1752 3.1847 3.6584 3.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0081 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.6398 ( 3423 PWs) bands (ev): -16.2345 -16.2343 -15.5052 -15.5051 -14.4445 -14.4436 -14.1346 -14.1337 -7.3259 -7.3257 -3.1673 -3.1664 -2.0672 -2.0658 -1.7971 -1.7959 -1.3357 -1.3331 -0.9530 -0.9459 -0.5490 -0.5387 0.2109 0.2177 0.4188 0.4280 0.6858 0.6958 1.7399 1.7498 1.9119 1.9182 2.1382 2.1443 2.3050 2.3072 3.3094 3.3160 3.6383 3.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.4378 ( 3420 PWs) bands (ev): -16.1535 -16.1532 -15.6453 -15.6452 -14.3239 -14.3233 -14.1959 -14.1952 -7.3624 -7.3623 -2.9956 -2.9947 -2.1977 -2.1966 -2.1008 -2.0989 -1.2268 -1.2239 -0.6564 -0.6518 -0.4026 -0.4008 0.0867 0.0887 0.5596 0.5635 0.9034 0.9157 1.7391 1.7485 1.7911 1.7996 2.0969 2.1037 2.3427 2.3433 2.8244 2.8365 3.6342 3.6358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0525 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3334-0.1179 ( 3435 PWs) bands (ev): -16.3210 -16.3210 -15.4075 -15.4069 -14.5735 -14.5729 -13.9815 -13.9806 -7.3936 -7.3934 -3.2209 -3.2190 -2.0599 -2.0563 -1.8341 -1.8327 -1.1577 -1.1487 -0.8611 -0.8546 -0.5503 -0.5412 0.0003 0.0092 0.8812 0.8893 1.1848 1.1872 1.4011 1.4067 1.7598 1.7647 2.1668 2.1718 2.4394 2.4516 2.7375 2.7468 3.5071 3.5174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3334 0.0842 ( 3440 PWs) bands (ev): -16.3325 -16.3325 -15.3789 -15.3784 -14.6057 -14.6051 -13.9639 -13.9631 -7.3966 -7.3964 -3.2462 -3.2443 -2.0073 -2.0036 -1.7644 -1.7631 -1.2009 -1.1932 -0.9392 -0.9337 -0.5276 -0.5163 -0.0023 0.0067 0.8588 0.8679 1.1713 1.1728 1.3863 1.3915 1.7725 1.7774 2.1629 2.1677 2.4681 2.4810 2.7749 2.7825 3.4990 3.5099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3334 0.2862 ( 3427 PWs) bands (ev): -16.2149 -16.2148 -15.5936 -15.5932 -14.3571 -14.3564 -14.1365 -14.1356 -7.3801 -7.3800 -2.9903 -2.9884 -2.2585 -2.2563 -2.2254 -2.2243 -0.9730 -0.9657 -0.7659 -0.7576 -0.4144 -0.4099 0.0617 0.0670 0.8654 0.8688 1.2747 1.2789 1.5684 1.5698 1.6670 1.6701 2.1774 2.1860 2.3317 2.3334 2.4690 2.4746 3.5666 3.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1667-0.3334 0.4883 ( 3416 PWs) bands (ev): -16.0586 -16.0582 -15.7369 -15.7368 -14.4502 -14.4494 -14.0782 -14.0775 -7.4035 -7.4034 -2.7785 -2.7774 -2.3419 -2.3397 -2.1042 -2.1027 -1.1967 -1.1950 -0.7124 -0.7097 -0.1646 -0.1603 0.0468 0.0523 0.3925 0.3986 1.0856 1.0945 1.5846 1.5963 1.8226 1.8334 2.0826 2.0892 2.4242 2.4300 2.6775 2.6882 3.5709 3.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1367 0.0889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3334-0.7240 ( 3417 PWs) bands (ev): -16.0295 -16.0290 -15.7026 -15.7025 -14.6280 -14.6271 -13.9722 -13.9717 -7.4345 -7.4343 -2.8400 -2.8385 -2.2400 -2.2387 -1.5001 -1.4962 -1.2713 -1.2654 -0.9488 -0.9428 -0.5521 -0.5461 0.0901 0.0965 0.2074 0.2154 0.9915 0.9971 1.5371 1.5477 1.8602 1.8648 2.0868 2.1018 2.4960 2.5003 3.0831 3.0875 3.4637 3.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1043 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3334-0.5220 ( 3413 PWs) bands (ev): -16.0445 -16.0440 -15.7386 -15.7384 -14.4941 -14.4932 -14.0493 -14.0486 -7.4106 -7.4105 -2.7891 -2.7879 -2.3136 -2.3115 -2.0187 -2.0168 -1.2225 -1.2199 -0.7136 -0.7106 -0.2256 -0.2223 0.0475 0.0519 0.3324 0.3392 1.0563 1.0647 1.5752 1.5868 1.8388 1.8479 2.0728 2.0819 2.4424 2.4479 2.7668 2.7774 3.5572 3.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2452 0.1431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3334-0.3199 ( 3429 PWs) bands (ev): -16.1868 -16.1866 -15.6290 -15.6286 -14.3199 -14.3195 -14.1705 -14.1695 -7.3804 -7.3803 -2.9315 -2.9299 -2.2911 -2.2903 -2.2634 -2.2616 -0.9967 -0.9916 -0.7599 -0.7543 -0.3506 -0.3464 0.0804 0.0843 0.8089 0.8130 1.2695 1.2699 1.5832 1.5871 1.6850 1.6897 2.1683 2.1751 2.3535 2.3565 2.4248 2.4284 3.5765 3.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.0000 ( 3455 PWs) bands (ev): -16.4944 -16.4944 -15.1976 -15.1970 -14.4618 -14.4617 -14.0951 -14.0943 -7.2668 -7.2667 -3.5715 -3.5700 -2.0621 -2.0589 -1.9374 -1.9351 -1.0998 -1.0931 -1.0308 -1.0308 -0.5937 -0.5838 0.2096 0.2183 0.8359 0.8431 1.0709 1.0770 1.4594 1.4636 1.9085 1.9094 2.1762 2.1808 2.3821 2.3946 3.1401 3.1412 3.5833 3.5915 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.2021 ( 3437 PWs) bands (ev): -16.4156 -16.4155 -15.3463 -15.3456 -14.3147 -14.3143 -14.1907 -14.1896 -7.3010 -7.3010 -3.4111 -3.4094 -2.2536 -2.2500 -1.9536 -1.9515 -0.9931 -0.9819 -0.8532 -0.8429 -0.6524 -0.6503 0.1484 0.1608 0.9931 0.9956 1.1589 1.1720 1.4884 1.4936 1.7863 1.7938 2.2181 2.2387 2.3497 2.3515 2.7575 2.7722 3.5986 3.6004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1667 0.4041 ( 3428 PWs) bands (ev): -16.2026 -16.2024 -15.5785 -15.5779 -14.5003 -14.4996 -14.0209 -14.0202 -7.4135 -7.4134 -2.9503 -2.9484 -2.2223 -2.2213 -2.1264 -2.1242 -1.0246 -1.0163 -0.7523 -0.7411 -0.4389 -0.4344 0.0395 0.0451 0.7993 0.8066 1.3286 1.3331 1.4713 1.4730 1.6925 1.6940 2.1202 2.1326 2.3340 2.3510 2.5806 2.5867 3.5108 3.5193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1667 0.6062 ( 3416 PWs) bands (ev): -15.9439 -15.9436 -15.7501 -15.7496 -14.7775 -14.7766 -13.8537 -13.8535 -7.5305 -7.5303 -2.4940 -2.4933 -2.3604 -2.3591 -1.6007 -1.5968 -1.1405 -1.1364 -0.7832 -0.7773 -0.2597 -0.2524 -0.1441 -0.1425 0.0326 0.0434 1.2681 1.2733 1.2834 1.2884 1.7478 1.7514 2.0804 2.0980 2.6460 2.6547 2.8611 2.8663 3.3095 3.3246 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1572 0.0486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0001 0.2357 ( 3428 PWs) bands (ev): -16.3275 -16.3274 -15.4534 -15.4530 -14.3011 -14.3011 -14.2057 -14.2051 -7.3292 -7.3291 -3.2635 -3.2621 -2.2497 -2.2471 -1.9338 -1.9333 -1.0562 -1.0494 -0.7523 -0.7434 -0.6396 -0.6371 0.0903 0.0967 0.8449 0.8471 1.0235 1.0361 1.5891 1.5911 1.8115 1.8185 2.1644 2.1829 2.3368 2.3380 2.7966 2.8097 3.6150 3.6152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0001 0.4378 ( 3424 PWs) bands (ev): -16.1405 -16.1404 -15.6330 -15.6327 -14.5516 -14.5506 -13.9846 -13.9836 -7.4407 -7.4406 -2.8592 -2.8573 -2.1641 -2.1622 -2.0932 -2.0921 -1.0527 -1.0461 -0.6964 -0.6840 -0.3920 -0.3889 -0.0900 -0.0840 0.7314 0.7337 1.1458 1.1505 1.3937 1.3968 1.7293 1.7340 2.1518 2.1596 2.4108 2.4182 2.6637 2.6682 3.4893 3.4988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0010 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0001 0.6398 ( 3426 PWs) bands (ev): -16.0228 -16.0225 -15.6515 -15.6511 -14.8082 -14.8072 -13.8380 -13.8370 -7.5392 -7.5390 -2.6862 -2.6827 -2.0598 -2.0555 -1.5422 -1.5387 -1.1617 -1.1555 -0.9113 -0.9028 -0.3504 -0.3407 -0.1149 -0.1038 0.1849 0.1923 0.9653 0.9775 1.3708 1.3752 1.6809 1.6895 2.2261 2.2416 2.6130 2.6174 2.9048 2.9095 3.3044 3.3189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0001 0.8419 ( 3423 PWs) bands (ev): -16.0435 -16.0434 -15.6620 -15.6617 -14.7439 -14.7429 -13.8689 -13.8679 -7.5164 -7.5162 -2.7013 -2.6982 -2.1076 -2.1036 -1.7659 -1.7639 -1.1254 -1.1190 -0.7852 -0.7740 -0.3407 -0.3338 -0.1422 -0.1342 0.3492 0.3566 1.0189 1.0296 1.3592 1.3629 1.6980 1.7053 2.1951 2.2099 2.5564 2.5639 2.8389 2.8423 3.3583 3.3719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0001-0.3704 ( 3428 PWs) bands (ev): -16.2057 -16.2057 -15.5860 -15.5857 -14.4487 -14.4478 -14.0629 -14.0619 -7.3983 -7.3982 -3.0001 -2.9985 -2.2046 -2.2026 -2.1006 -2.0995 -1.0206 -1.0129 -0.7167 -0.7050 -0.4572 -0.4536 -0.0332 -0.0289 0.8425 0.8444 1.1461 1.1511 1.4741 1.4779 1.7404 1.7434 2.1580 2.1670 2.3756 2.3775 2.6096 2.6172 3.5452 3.5517 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0001-0.1684 ( 3432 PWs) bands (ev): -16.3734 -16.3734 -15.3828 -15.3823 -14.3512 -14.3504 -14.1740 -14.1730 -7.3076 -7.3075 -3.3568 -3.3555 -2.2046 -2.2017 -1.8568 -1.8556 -1.1202 -1.1135 -0.8136 -0.8062 -0.6813 -0.6742 0.1511 0.1580 0.7807 0.7848 0.9547 0.9664 1.5904 1.5934 1.8761 1.8827 2.1694 2.1848 2.3184 2.3217 2.9761 2.9874 3.6222 3.6255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0001 0.0337 ( 3431 PWs) bands (ev): -16.4216 -16.4216 -15.2872 -15.2868 -14.4565 -14.4557 -14.1077 -14.1067 -7.2889 -7.2887 -3.4503 -3.4491 -2.0313 -2.0282 -1.8599 -1.8581 -1.1370 -1.1339 -1.0404 -1.0333 -0.6412 -0.6287 0.2077 0.2150 0.6910 0.6998 0.8760 0.8823 1.5665 1.5722 1.9779 1.9814 2.1363 2.1412 2.3361 2.3464 3.2267 3.2305 3.6006 3.6085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9963 0.0031 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1666 0.3536 ( 3419 PWs) bands (ev): -16.2092 -16.2091 -15.5349 -15.5347 -14.5704 -14.5693 -13.9927 -13.9916 -7.4116 -7.4114 -3.0615 -3.0599 -2.0423 -2.0392 -1.8248 -1.8219 -1.1886 -1.1826 -0.8946 -0.8870 -0.4580 -0.4514 0.0147 0.0208 0.5591 0.5676 0.9794 0.9821 1.5013 1.5049 1.8191 1.8246 2.1684 2.1797 2.4233 2.4265 2.8917 2.8998 3.5166 3.5266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1666 0.5556 ( 3408 PWs) bands (ev): -16.0250 -16.0249 -15.6030 -15.6026 -14.9023 -14.9013 -13.7855 -13.7844 -7.5866 -7.5864 -2.6193 -2.6146 -1.9143 -1.9075 -1.5809 -1.5787 -1.1404 -1.1368 -0.7464 -0.7342 -0.4935 -0.4882 -0.1944 -0.1833 0.3270 0.3315 0.9096 0.9226 1.1463 1.1492 1.6320 1.6417 2.3188 2.3337 2.6374 2.6390 2.9075 2.9133 3.2383 3.2539 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1666 0.7577 ( 3416 PWs) bands (ev): -15.9894 -15.9894 -15.5683 -15.5680 -15.0204 -15.0194 -13.7389 -13.7378 -7.6327 -7.6325 -2.5420 -2.5362 -1.8058 -1.7961 -1.3743 -1.3713 -1.1011 -1.0981 -0.8633 -0.8572 -0.5485 -0.5447 -0.1794 -0.1672 0.1755 0.1810 0.7670 0.7817 1.1409 1.1435 1.5710 1.5833 2.3916 2.4057 2.7160 2.7179 2.9430 2.9553 3.1589 3.1768 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1666 0.9598 ( 3420 PWs) bands (ev): -16.1056 -16.1055 -15.5961 -15.5959 -14.7374 -14.7364 -13.8736 -13.8725 -7.5061 -7.5059 -2.8161 -2.8133 -1.9860 -1.9822 -1.7619 -1.7603 -1.1538 -1.1477 -0.8269 -0.8170 -0.3852 -0.3772 -0.1455 -0.1354 0.4686 0.4751 1.0155 1.0262 1.2916 1.2966 1.7203 1.7277 2.2330 2.2460 2.5335 2.5358 2.8346 2.8388 3.3794 3.3925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1666-0.2526 ( 3427 PWs) bands (ev): -16.3055 -16.3054 -15.4421 -15.4419 -14.4254 -14.4244 -14.1266 -14.1255 -7.3265 -7.3263 -3.2593 -3.2581 -2.0999 -2.0973 -1.8189 -1.8172 -1.2475 -1.2437 -0.8956 -0.8886 -0.5888 -0.5791 0.1679 0.1733 0.5860 0.5940 0.8254 0.8349 1.6572 1.6635 1.9061 1.9109 2.1402 2.1504 2.3161 2.3202 3.1229 3.1320 3.6230 3.6291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0023 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1666-0.0505 ( 3442 PWs) bands (ev): -16.4141 -16.4140 -15.2789 -15.2788 -14.3375 -14.3366 -14.2567 -14.2557 -7.2387 -7.2386 -3.4268 -3.4262 -2.0350 -2.0330 -1.9214 -1.9206 -1.4035 -1.4025 -0.8345 -0.8265 -0.6518 -0.6413 0.3193 0.3257 0.5023 0.5064 0.5331 0.5413 1.8135 1.8169 2.0276 2.0338 2.1490 2.1530 2.2089 2.2134 3.5672 3.5719 3.6979 3.7008 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9004 0.8515 0.0012 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1666 0.1515 ( 3435 PWs) bands (ev): -16.3767 -16.3766 -15.3451 -15.3449 -14.3215 -14.3206 -14.2486 -14.2478 -7.2672 -7.2671 -3.3774 -3.3766 -2.0987 -2.0963 -1.8482 -1.8477 -1.3272 -1.3264 -0.8515 -0.8461 -0.6678 -0.6576 0.2772 0.2824 0.5581 0.5626 0.6341 0.6463 1.7718 1.7751 1.9633 1.9704 2.1541 2.1634 2.2370 2.2398 3.3869 3.3946 3.6870 3.6885 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9983 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.4715 ( 3444 PWs) bands (ev): -16.0168 -16.0166 -15.6448 -15.6445 -14.8320 -14.8309 -13.8275 -13.8266 -7.5472 -7.5470 -2.6838 -2.6803 -2.0409 -2.0364 -1.3896 -1.3832 -1.2123 -1.2091 -0.9924 -0.9860 -0.3461 -0.3350 -0.1079 -0.0926 0.1220 0.1286 0.9455 0.9581 1.3763 1.3811 1.6740 1.6832 2.2385 2.2541 2.6351 2.6368 2.9299 2.9352 3.2825 3.2970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.6735 ( 3408 PWs) bands (ev): -15.9528 -15.9527 -15.5303 -15.5300 -15.1313 -15.1306 -13.7036 -13.7026 -7.6706 -7.6704 -2.4785 -2.4728 -1.7032 -1.6921 -1.2403 -1.2388 -0.9691 -0.9655 -0.8510 -0.8438 -0.6975 -0.6887 -0.4041 -0.3949 0.3075 0.3199 0.5389 0.5547 1.2079 1.2089 1.4945 1.5090 2.4093 2.4174 2.8108 2.8125 2.9445 2.9608 3.1022 3.1227 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.8756 ( 3415 PWs) bands (ev): -15.9751 -15.9750 -15.6277 -15.6272 -14.9500 -14.9490 -13.7672 -13.7663 -7.6053 -7.6051 -2.5573 -2.5523 -1.9606 -1.9536 -1.3207 -1.3152 -1.1281 -1.1236 -0.9595 -0.9562 -0.4045 -0.4007 -0.1544 -0.1406 0.0572 0.0669 0.8456 0.8618 1.2887 1.2929 1.5954 1.6067 2.3002 2.3154 2.7206 2.7225 2.9471 2.9580 3.1744 3.1910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 1.0776 ( 3426 PWs) bands (ev): -16.1477 -16.1474 -15.5806 -15.5805 -14.6045 -14.6035 -13.9883 -13.9874 -7.4126 -7.4124 -3.0073 -3.0058 -2.0720 -2.0706 -1.5802 -1.5766 -1.2032 -1.1980 -1.1372 -1.1312 -0.4817 -0.4730 0.0923 0.0995 0.3447 0.3548 0.8996 0.9019 1.5752 1.5822 1.8346 1.8399 2.1555 2.1677 2.4347 2.4364 3.1005 3.1041 3.4968 3.5086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.1347 ( 3432 PWs) bands (ev): -16.3075 -16.3074 -15.4011 -15.4011 -14.3645 -14.3637 -14.2421 -14.2413 -7.2658 -7.2657 -3.2602 -3.2597 -2.0071 -2.0067 -1.8388 -1.8385 -1.5917 -1.5900 -0.8005 -0.7911 -0.5610 -0.5487 0.2547 0.2666 0.3987 0.4049 0.4303 0.4359 1.8802 1.8878 1.9620 1.9694 2.1663 2.1686 2.2231 2.2258 3.6047 3.6077 3.7079 3.7127 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9985 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.0674 ( 3429 PWs) bands (ev): -16.3326 -16.3325 -15.3594 -15.3594 -14.3267 -14.3259 -14.2948 -14.2939 -7.2453 -7.2452 -3.2789 -3.2786 -1.9500 -1.9498 -1.8864 -1.8862 -1.7171 -1.7163 -0.6868 -0.6806 -0.5604 -0.5524 0.2562 0.2652 0.3008 0.3085 0.3961 0.3984 1.9490 1.9537 1.9716 1.9768 2.1789 2.1819 2.1938 2.1968 3.6979 3.7004 3.7464 3.7480 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9995 0.9982 0.9974 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.2694 ( 3427 PWs) bands (ev): -16.2123 -16.2121 -15.5220 -15.5219 -14.5067 -14.5058 -14.0786 -14.0778 -7.3510 -7.3508 -3.1321 -3.1310 -2.0654 -2.0646 -1.6787 -1.6767 -1.3031 -1.2999 -1.0701 -1.0630 -0.5266 -0.5164 0.1742 0.1817 0.3994 0.4096 0.7578 0.7653 1.6791 1.6888 1.8986 1.9037 2.1432 2.1514 2.3448 2.3470 3.2743 3.2778 3.5847 3.5947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0018 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5001-0.1179 ( 3419 PWs) bands (ev): -16.0109 -16.0109 -15.5894 -15.5888 -14.9512 -14.9503 -13.7642 -13.7636 -7.6047 -7.6045 -2.5970 -2.5942 -1.9337 -1.9295 -1.4394 -1.4361 -1.1319 -1.1263 -0.7496 -0.7378 -0.5206 -0.5175 -0.3561 -0.3480 0.3563 0.3679 0.9243 0.9393 1.2909 1.2958 1.5678 1.5750 2.2221 2.2356 2.7199 2.7305 2.8988 2.9013 3.2023 3.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5001 0.0842 ( 3415 PWs) bands (ev): -16.0180 -16.0180 -15.5531 -15.5526 -14.9955 -14.9947 -13.7476 -13.7469 -7.6195 -7.6193 -2.6092 -2.6065 -1.8343 -1.8299 -1.3587 -1.3559 -1.1597 -1.1556 -0.7436 -0.7356 -0.5967 -0.5956 -0.4070 -0.3986 0.4327 0.4449 0.8494 0.8642 1.2731 1.2781 1.5394 1.5472 2.2501 2.2615 2.7443 2.7544 2.8936 2.8955 3.1949 3.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.5001 0.2862 ( 3411 PWs) bands (ev): -15.9935 -15.9931 -15.7375 -15.7372 -14.6770 -14.6761 -13.9181 -13.9175 -7.4813 -7.4811 -2.6723 -2.6700 -2.2892 -2.2866 -1.7406 -1.7376 -1.1827 -1.1786 -0.7757 -0.7706 -0.3123 -0.3056 -0.0372 -0.0336 0.1761 0.1846 1.1220 1.1228 1.4489 1.4556 1.7816 1.7869 2.0933 2.1091 2.5567 2.5639 2.8487 2.8555 3.4130 3.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0674 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5001 0.4883 ( 3417 PWs) bands (ev): -16.1370 -16.1366 -15.6211 -15.6211 -14.3913 -14.3906 -14.1849 -14.1843 -7.3300 -7.3298 -3.0359 -3.0351 -2.1639 -2.1632 -1.9107 -1.9099 -1.3189 -1.3140 -0.7776 -0.7737 -0.5772 -0.5691 0.2270 0.2347 0.3571 0.3634 0.6341 0.6472 1.7532 1.7633 1.9291 1.9464 2.1201 2.1251 2.3060 2.3105 3.2767 3.2857 3.6823 3.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0100 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5001-0.7240 ( 3418 PWs) bands (ev): -16.2187 -16.2185 -15.4971 -15.4971 -14.3550 -14.3545 -14.2641 -14.2636 -7.2757 -7.2756 -3.1276 -3.1271 -2.1020 -2.1019 -1.7819 -1.7812 -1.6375 -1.6365 -0.7396 -0.7322 -0.5190 -0.5077 0.1851 0.1986 0.2711 0.2853 0.3901 0.3934 1.8515 1.8566 2.0133 2.0264 2.1747 2.1773 2.2345 2.2410 3.6536 3.6569 3.7377 3.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9626 0.9081 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5001-0.5220 ( 3423 PWs) bands (ev): -16.1594 -16.1591 -15.5915 -15.5914 -14.3576 -14.3570 -14.2262 -14.2256 -7.3136 -7.3135 -3.0674 -3.0668 -2.1317 -2.1311 -1.9344 -1.9334 -1.3430 -1.3388 -0.7905 -0.7869 -0.5758 -0.5664 0.2422 0.2523 0.3672 0.3713 0.5365 0.5502 1.7886 1.7976 1.9420 1.9606 2.1395 2.1455 2.2763 2.2801 3.3653 3.3737 3.7091 3.7122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9992 0.0024 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5001-0.3199 ( 3411 PWs) bands (ev): -16.0089 -16.0084 -15.7372 -15.7369 -14.6223 -14.6214 -13.9598 -13.9592 -7.4523 -7.4521 -2.7436 -2.7418 -2.2842 -2.2821 -1.7745 -1.7718 -1.2199 -1.2160 -0.7616 -0.7579 -0.3643 -0.3591 0.0263 0.0296 0.2087 0.2172 1.0811 1.0851 1.5002 1.5098 1.8214 1.8269 2.0800 2.0948 2.5171 2.5228 2.8786 2.8871 3.4668 3.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1613 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3334-0.0000 ( 3423 PWs) bands (ev): -16.1946 -16.1946 -15.4301 -15.4297 -14.8574 -14.8573 -13.8144 -13.8138 -7.5328 -7.5327 -2.9438 -2.9419 -1.8064 -1.8061 -1.4231 -1.4189 -1.2925 -1.2837 -1.0285 -1.0272 -0.4540 -0.4406 -0.2997 -0.2947 0.8817 0.8923 1.0235 1.0272 1.3200 1.3315 1.5536 1.5561 2.1860 2.1905 2.6523 2.6651 2.7158 2.7162 3.3601 3.3730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.3334 0.2021 ( 3426 PWs) bands (ev): -16.1340 -16.1338 -15.6030 -15.6024 -14.6561 -14.6553 -13.9156 -13.9150 -7.4759 -7.4758 -2.8086 -2.8068 -2.1880 -2.1877 -1.9390 -1.9366 -1.0801 -1.0737 -0.7418 -0.7313 -0.4205 -0.4165 -0.0617 -0.0606 0.6285 0.6383 1.2571 1.2655 1.3998 1.4026 1.6832 1.6867 2.0729 2.0899 2.4707 2.4879 2.6968 2.7023 3.4216 3.4342 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2448 0.0849 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3334 0.4041 ( 3427 PWs) bands (ev): -16.0305 -16.0298 -15.7743 -15.7743 -14.3623 -14.3618 -14.1622 -14.1614 -7.3798 -7.3797 -2.7710 -2.7700 -2.3868 -2.3842 -2.1405 -2.1395 -1.2603 -1.2585 -0.6943 -0.6934 -0.0899 -0.0794 0.1002 0.1133 0.3118 0.3170 1.0190 1.0328 1.6167 1.6306 1.8546 1.8761 2.1170 2.1226 2.3838 2.3861 2.7089 2.7227 3.6217 3.6251 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0125 0.0083 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3334 0.6062 ( 3415 PWs) bands (ev): -16.0822 -16.0817 -15.6763 -15.6762 -14.4247 -14.4241 -14.1567 -14.1564 -7.3415 -7.3413 -2.9688 -2.9681 -2.2439 -2.2434 -1.8354 -1.8351 -1.3137 -1.3082 -0.7649 -0.7639 -0.6045 -0.5970 0.2135 0.2233 0.3131 0.3184 0.6747 0.6873 1.7079 1.7188 1.9592 1.9818 2.0918 2.1015 2.3383 2.3443 3.2720 3.2807 3.6650 3.6713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9962 0.0746 0.0380 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.1179 ( 3435 PWs) bands (ev): -16.3210 -16.3210 -15.4075 -15.4069 -14.5735 -14.5729 -13.9815 -13.9806 -7.3936 -7.3934 -3.2209 -3.2190 -2.0599 -2.0563 -1.8341 -1.8327 -1.1577 -1.1487 -0.8611 -0.8546 -0.5503 -0.5412 0.0003 0.0092 0.8812 0.8893 1.1848 1.1872 1.4011 1.4067 1.7598 1.7647 2.1668 2.1718 2.4394 2.4516 2.7375 2.7468 3.5071 3.5174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.3199 ( 3429 PWs) bands (ev): -16.1868 -16.1866 -15.6290 -15.6286 -14.3199 -14.3195 -14.1705 -14.1695 -7.3804 -7.3803 -2.9315 -2.9299 -2.2911 -2.2903 -2.2634 -2.2616 -0.9967 -0.9916 -0.7599 -0.7543 -0.3506 -0.3464 0.0804 0.0843 0.8089 0.8130 1.2695 1.2699 1.5832 1.5871 1.6850 1.6897 2.1683 2.1751 2.3535 2.3565 2.4248 2.4284 3.5765 3.5783 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.5220 ( 3413 PWs) bands (ev): -16.0445 -16.0440 -15.7385 -15.7384 -14.4941 -14.4932 -14.0493 -14.0486 -7.4106 -7.4105 -2.7891 -2.7879 -2.3136 -2.3115 -2.0187 -2.0168 -1.2225 -1.2199 -0.7136 -0.7106 -0.2256 -0.2223 0.0475 0.0519 0.3324 0.3392 1.0563 1.0647 1.5752 1.5868 1.8388 1.8479 2.0728 2.0819 2.4424 2.4479 2.7668 2.7774 3.5572 3.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2452 0.1431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667 0.7240 ( 3417 PWs) bands (ev): -16.0295 -16.0290 -15.7026 -15.7025 -14.6280 -14.6271 -13.9722 -13.9717 -7.4345 -7.4343 -2.8400 -2.8385 -2.2400 -2.2387 -1.5001 -1.4962 -1.2713 -1.2654 -0.9488 -0.9428 -0.5521 -0.5461 0.0901 0.0965 0.2074 0.2154 0.9915 0.9971 1.5371 1.5477 1.8602 1.8648 2.0868 2.1018 2.4960 2.5002 3.0831 3.0875 3.4637 3.4765 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1044 0.0373 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.4883 ( 3416 PWs) bands (ev): -16.0586 -16.0582 -15.7369 -15.7368 -14.4502 -14.4494 -14.0782 -14.0775 -7.4035 -7.4034 -2.7785 -2.7774 -2.3419 -2.3396 -2.1042 -2.1027 -1.1967 -1.1950 -0.7123 -0.7097 -0.1646 -0.1603 0.0468 0.0523 0.3925 0.3986 1.0856 1.0945 1.5846 1.5963 1.8226 1.8334 2.0826 2.0892 2.4242 2.4300 2.6775 2.6882 3.5709 3.5774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1366 0.0889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1667-0.2862 ( 3427 PWs) bands (ev): -16.2149 -16.2148 -15.5936 -15.5931 -14.3571 -14.3564 -14.1365 -14.1356 -7.3801 -7.3800 -2.9903 -2.9884 -2.2585 -2.2563 -2.2254 -2.2243 -0.9730 -0.9657 -0.7659 -0.7576 -0.4144 -0.4099 0.0617 0.0670 0.8654 0.8688 1.2747 1.2789 1.5684 1.5698 1.6670 1.6700 2.1774 2.1860 2.3317 2.3334 2.4690 2.4746 3.5666 3.5701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.3333-0.1667-0.0842 ( 3440 PWs) bands (ev): -16.3325 -16.3325 -15.3789 -15.3784 -14.6057 -14.6051 -13.9639 -13.9631 -7.3966 -7.3964 -3.2462 -3.2443 -2.0073 -2.0036 -1.7644 -1.7631 -1.2009 -1.1932 -0.9392 -0.9337 -0.5276 -0.5163 -0.0023 0.0067 0.8588 0.8679 1.1713 1.1728 1.3863 1.3915 1.7725 1.7774 2.1629 2.1677 2.4681 2.4810 2.7749 2.7825 3.4990 3.5099 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001-0.3536 ( 3426 PWs) bands (ev): -16.1537 -16.1537 -15.6670 -15.6670 -14.3030 -14.3030 -14.1857 -14.1857 -7.3856 -7.3856 -2.9129 -2.9129 -2.2844 -2.2844 -2.2156 -2.2156 -1.0098 -1.0098 -0.6748 -0.6748 -0.3611 -0.3611 -0.0385 -0.0385 0.8580 0.8580 1.0800 1.0800 1.5932 1.5932 1.7216 1.7216 2.1206 2.1206 2.3882 2.3882 2.5176 2.5176 3.5881 3.5881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0096 0.0096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001-0.1515 ( 3424 PWs) bands (ev): -16.2002 -16.2001 -15.5597 -15.5595 -14.5336 -14.5326 -14.0142 -14.0131 -7.4068 -7.4067 -3.0394 -3.0378 -2.0916 -2.0888 -1.9092 -1.9065 -1.1591 -1.1529 -0.8167 -0.8084 -0.4472 -0.4431 -0.0023 0.0031 0.6036 0.6107 1.0036 1.0066 1.5116 1.5153 1.8082 1.8133 2.1559 2.1678 2.4114 2.4142 2.8304 2.8392 3.5323 3.5413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001 0.0505 ( 3425 PWs) bands (ev): -16.2215 -16.2213 -15.4979 -15.4978 -14.6217 -14.6207 -13.9651 -13.9640 -7.4185 -7.4182 -3.0910 -3.0893 -1.9657 -1.9628 -1.6682 -1.6654 -1.2254 -1.2216 -1.0599 -1.0547 -0.4669 -0.4571 0.0361 0.0436 0.5057 0.5163 0.9393 0.9429 1.4879 1.4915 1.8326 1.8385 2.1878 2.1978 2.4408 2.4449 2.9808 2.9859 3.4900 3.5013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0001 0.2526 ( 3420 PWs) bands (ev): -16.1695 -16.1694 -15.6338 -15.6336 -14.4022 -14.4012 -14.1041 -14.1031 -7.3922 -7.3921 -2.9589 -2.9578 -2.2285 -2.2272 -2.1249 -2.1235 -1.0616 -1.0571 -0.6900 -0.6823 -0.3899 -0.3874 -0.0418 -0.0381 0.7686 0.7714 1.0615 1.0663 1.5565 1.5592 1.7589 1.7628 2.1255 2.1359 2.3829 2.3847 2.6288 2.6369 3.5719 3.5767 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0067 0.0031 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1668-0.2357 ( 3415 PWs) bands (ev): -16.1104 -16.1103 -15.6489 -15.6486 -14.6033 -14.6024 -13.9498 -13.9488 -7.4619 -7.4617 -2.7996 -2.7975 -2.1638 -2.1614 -2.0336 -2.0323 -1.0718 -1.0656 -0.6995 -0.6871 -0.3632 -0.3605 -0.1185 -0.1109 0.6480 0.6521 1.1233 1.1296 1.3688 1.3720 1.7239 1.7292 2.1538 2.1644 2.4438 2.4526 2.7055 2.7092 3.4577 3.4684 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1668-0.0337 ( 3426 PWs) bands (ev): -16.1454 -16.1453 -15.4979 -15.4977 -14.8401 -14.8393 -13.8220 -13.8209 -7.5373 -7.5370 -2.8654 -2.8627 -1.8281 -1.8233 -1.4930 -1.4893 -1.2600 -1.2547 -0.9766 -0.9742 -0.4147 -0.4026 -0.2334 -0.2251 0.5827 0.5923 1.0390 1.0532 1.1569 1.1633 1.6859 1.6941 2.2642 2.2743 2.6066 2.6133 2.8180 2.8203 3.3411 3.3540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.1684 ( 3425 PWs) bands (ev): -16.1232 -16.1231 -15.5948 -15.5945 -14.7036 -14.7027 -13.8878 -13.8867 -7.4963 -7.4961 -2.8169 -2.8143 -2.0428 -2.0400 -1.8819 -1.8807 -1.1139 -1.1079 -0.6982 -0.6858 -0.4499 -0.4487 -0.1691 -0.1616 0.6475 0.6518 1.1219 1.1308 1.2254 1.2325 1.7096 1.7158 2.1924 2.2044 2.5014 2.5096 2.7700 2.7740 3.3965 3.4092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1668 0.3704 ( 3426 PWs) bands (ev): -16.1240 -16.1237 -15.6777 -15.6776 -14.4030 -14.4021 -14.1129 -14.1119 -7.3903 -7.3902 -2.9047 -2.9037 -2.2180 -2.2157 -2.1548 -2.1522 -1.1572 -1.1547 -0.6863 -0.6818 -0.2972 -0.2959 0.0099 0.0129 0.5881 0.5920 1.0188 1.0261 1.6438 1.6514 1.7727 1.7794 2.0997 2.1082 2.3860 2.3889 2.6884 2.6988 3.5874 3.5923 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0432 0.0236 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1668-0.8419 ( 3424 PWs) bands (ev): -16.2156 -16.2153 -15.5444 -15.5443 -14.3922 -14.3913 -14.1669 -14.1660 -7.3315 -7.3313 -3.1326 -3.1317 -2.1008 -2.0988 -1.9172 -1.9153 -1.3007 -1.2969 -0.7996 -0.7938 -0.5684 -0.5604 0.2018 0.2059 0.4573 0.4653 0.7237 0.7359 1.7584 1.7683 1.8789 1.8864 2.1230 2.1294 2.3041 2.3059 3.1752 3.1847 3.6584 3.6631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0081 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1668-0.6398 ( 3423 PWs) bands (ev): -16.2345 -16.2343 -15.5052 -15.5051 -14.4445 -14.4436 -14.1346 -14.1337 -7.3259 -7.3257 -3.1673 -3.1664 -2.0672 -2.0658 -1.7971 -1.7959 -1.3357 -1.3331 -0.9530 -0.9459 -0.5490 -0.5387 0.2110 0.2177 0.4188 0.4280 0.6858 0.6958 1.7399 1.7498 1.9119 1.9182 2.1382 2.1443 2.3050 2.3072 3.3094 3.3160 3.6383 3.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0027 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1668-0.4378 ( 3420 PWs) bands (ev): -16.1535 -16.1532 -15.6453 -15.6452 -14.3239 -14.3233 -14.1959 -14.1952 -7.3624 -7.3623 -2.9956 -2.9947 -2.1977 -2.1966 -2.1008 -2.0989 -1.2268 -1.2239 -0.6564 -0.6518 -0.4026 -0.4008 0.0867 0.0887 0.5596 0.5635 0.9034 0.9157 1.7391 1.7485 1.7911 1.7996 2.0969 2.1037 2.3427 2.3433 2.8244 2.8365 3.6342 3.6358 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0525 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3334-0.1179 ( 3419 PWs) bands (ev): -16.0109 -16.0109 -15.5894 -15.5888 -14.9512 -14.9503 -13.7642 -13.7636 -7.6047 -7.6045 -2.5970 -2.5942 -1.9337 -1.9295 -1.4394 -1.4361 -1.1319 -1.1263 -0.7496 -0.7378 -0.5206 -0.5175 -0.3561 -0.3480 0.3563 0.3679 0.9243 0.9393 1.2909 1.2958 1.5678 1.5750 2.2221 2.2356 2.7199 2.7305 2.8988 2.9013 3.2023 3.2169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 0.0842 ( 3415 PWs) bands (ev): -16.0180 -16.0180 -15.5531 -15.5526 -14.9955 -14.9947 -13.7476 -13.7469 -7.6195 -7.6193 -2.6092 -2.6065 -1.8343 -1.8299 -1.3587 -1.3559 -1.1597 -1.1556 -0.7436 -0.7356 -0.5967 -0.5956 -0.4070 -0.3986 0.4327 0.4449 0.8495 0.8642 1.2731 1.2781 1.5394 1.5472 2.2501 2.2615 2.7443 2.7544 2.8936 2.8955 3.1949 3.2084 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3334 0.2862 ( 3411 PWs) bands (ev): -15.9935 -15.9931 -15.7375 -15.7372 -14.6770 -14.6761 -13.9181 -13.9175 -7.4813 -7.4811 -2.6723 -2.6700 -2.2892 -2.2866 -1.7406 -1.7376 -1.1827 -1.1786 -0.7757 -0.7706 -0.3122 -0.3056 -0.0372 -0.0336 0.1761 0.1846 1.1220 1.1228 1.4489 1.4556 1.7816 1.7869 2.0933 2.1091 2.5568 2.5639 2.8487 2.8555 3.4130 3.4260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0674 0.0221 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3334 0.4883 ( 3417 PWs) bands (ev): -16.1370 -16.1366 -15.6211 -15.6211 -14.3913 -14.3906 -14.1849 -14.1843 -7.3300 -7.3298 -3.0359 -3.0351 -2.1639 -2.1632 -1.9107 -1.9099 -1.3189 -1.3140 -0.7776 -0.7737 -0.5772 -0.5691 0.2270 0.2347 0.3571 0.3634 0.6341 0.6472 1.7532 1.7633 1.9291 1.9464 2.1201 2.1251 2.3060 2.3105 3.2767 3.2857 3.6823 3.6870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9997 0.0100 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3334-0.7240 ( 3418 PWs) bands (ev): -16.2187 -16.2185 -15.4971 -15.4971 -14.3550 -14.3545 -14.2641 -14.2636 -7.2757 -7.2756 -3.1276 -3.1271 -2.1020 -2.1019 -1.7819 -1.7812 -1.6375 -1.6365 -0.7396 -0.7322 -0.5190 -0.5077 0.1851 0.1986 0.2711 0.2853 0.3901 0.3934 1.8515 1.8566 2.0133 2.0264 2.1747 2.1773 2.2345 2.2410 3.6536 3.6569 3.7377 3.7414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9626 0.9081 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3334-0.5220 ( 3423 PWs) bands (ev): -16.1594 -16.1591 -15.5915 -15.5914 -14.3576 -14.3570 -14.2262 -14.2256 -7.3136 -7.3135 -3.0674 -3.0668 -2.1317 -2.1311 -1.9344 -1.9334 -1.3430 -1.3388 -0.7905 -0.7869 -0.5758 -0.5664 0.2422 0.2523 0.3672 0.3713 0.5365 0.5502 1.7886 1.7976 1.9420 1.9606 2.1395 2.1455 2.2763 2.2801 3.3653 3.3737 3.7091 3.7122 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9992 0.0024 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3334-0.3199 ( 3411 PWs) bands (ev): -16.0089 -16.0084 -15.7371 -15.7369 -14.6223 -14.6214 -13.9598 -13.9592 -7.4523 -7.4521 -2.7436 -2.7418 -2.2842 -2.2821 -1.7745 -1.7718 -1.2199 -1.2160 -0.7616 -0.7579 -0.3643 -0.3590 0.0263 0.0296 0.2086 0.2172 1.0811 1.0851 1.5002 1.5098 1.8214 1.8269 2.0800 2.0948 2.5171 2.5228 2.8786 2.8871 3.4668 3.4786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1613 0.0608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4999-0.7072 ( 3378 PWs) bands (ev): -15.9540 -15.9540 -15.5202 -15.5202 -15.1425 -15.1425 -13.6994 -13.6994 -7.6719 -7.6719 -2.5280 -2.5280 -1.6337 -1.6337 -1.1971 -1.1971 -0.8873 -0.8873 -0.8063 -0.8063 -0.7568 -0.7568 -0.6479 -0.6479 0.2759 0.2759 0.7753 0.7753 1.3436 1.3436 1.4260 1.4260 2.2797 2.2797 2.8850 2.8850 2.9249 2.9249 3.1092 3.1092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4999-0.5051 ( 3394 PWs) bands (ev): -15.8881 -15.8881 -15.7545 -15.7537 -14.8855 -14.8845 -13.7976 -13.7975 -7.5786 -7.5784 -2.4377 -2.4363 -2.2733 -2.2707 -1.2594 -1.2557 -1.2285 -1.2209 -0.7813 -0.7789 -0.3682 -0.3560 -0.1796 -0.1777 -0.1537 -0.1487 1.1688 1.1832 1.2907 1.2951 1.6856 1.6874 2.1304 2.1467 2.7424 2.7436 2.9620 2.9654 3.1757 3.1907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0047 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4999-0.3031 ( 3406 PWs) bands (ev): -16.0290 -16.0284 -15.7149 -15.7149 -14.5533 -14.5525 -14.0414 -14.0414 -7.3909 -7.3908 -2.8851 -2.8841 -2.2961 -2.2956 -1.5329 -1.5304 -1.2892 -1.2836 -0.9357 -0.9309 -0.6391 -0.6327 0.1919 0.2062 0.2072 0.2085 0.8827 0.8931 1.5972 1.6097 1.9830 1.9870 2.0110 2.0297 2.4398 2.4456 3.2169 3.2210 3.5386 3.5502 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9944 0.9683 0.8854 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4999-0.1010 ( 3404 PWs) bands (ev): -16.1833 -16.1831 -15.5324 -15.5324 -14.3474 -14.3471 -14.2790 -14.2789 -7.2761 -7.2760 -3.0745 -3.0742 -2.1524 -2.1523 -1.7485 -1.7484 -1.6666 -1.6661 -0.6979 -0.6921 -0.4978 -0.4873 0.1424 0.1544 0.1876 0.2011 0.3920 0.3950 1.8294 1.8338 2.0535 2.0682 2.1832 2.1838 2.2365 2.2443 3.6904 3.6931 3.7543 3.7571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5746 0.3134 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.0575 ev ! total energy = -147.95939575 Ry Harris-Foulkes estimate = -147.95939575 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -70.93069795 Ry hartree contribution = 51.29039251 Ry xc contribution = -35.71390712 Ry ewald contribution = -92.60500596 Ry smearing contrib. (-TS) = -0.00017724 Ry convergence has been achieved in 21 iterations Writing output data file AlPO4.save init_run : 12.91s CPU 29.39s WALL ( 1 calls) electrons : 376.07s CPU 382.98s WALL ( 1 calls) Called by init_run: wfcinit : 6.68s CPU 7.42s WALL ( 1 calls) potinit : 0.57s CPU 2.51s WALL ( 1 calls) Called by electrons: c_bands : 315.58s CPU 318.70s WALL ( 21 calls) sum_band : 55.93s CPU 57.21s WALL ( 21 calls) v_of_rho : 0.60s CPU 1.54s WALL ( 22 calls) v_h : 0.02s CPU 0.02s WALL ( 22 calls) v_xc : 0.57s CPU 1.05s WALL ( 22 calls) newd : 3.81s CPU 4.35s WALL ( 22 calls) mix_rho : 0.47s CPU 1.67s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.76s CPU 1.36s WALL ( 5246 calls) cegterg : 300.56s CPU 303.19s WALL ( 2562 calls) Called by sum_band: sum_band:bec : 4.46s CPU 5.51s WALL ( 2562 calls) addusdens : 1.46s CPU 1.57s WALL ( 21 calls) Called by *egterg: h_psi : 199.22s CPU 203.19s WALL ( 7529 calls) s_psi : 17.38s CPU 17.39s WALL ( 7529 calls) g_psi : 0.26s CPU 0.40s WALL ( 4845 calls) cdiaghg : 43.88s CPU 43.57s WALL ( 7407 calls) cegterg:over : 19.06s CPU 17.56s WALL ( 4845 calls) cegterg:upda : 1.33s CPU 2.98s WALL ( 4845 calls) cegterg:last : 0.91s CPU 1.84s WALL ( 2598 calls) Called by h_psi: h_psi:vloc : 161.75s CPU 164.98s WALL ( 7529 calls) h_psi:vnl : 37.24s CPU 37.75s WALL ( 7529 calls) add_vuspsi : 10.52s CPU 13.34s WALL ( 7529 calls) General routines calbec : 37.33s CPU 34.00s WALL ( 10091 calls) fft : 1.08s CPU 2.32s WALL ( 666 calls) ffts : 0.07s CPU 0.11s WALL ( 172 calls) fftw : 183.41s CPU 186.62s WALL ( 1181680 calls) interpolate : 0.25s CPU 0.33s WALL ( 172 calls) Parallel routines fft_scatter : 117.08s CPU 120.05s WALL ( 1182518 calls) PWSCF : 6m42.49s CPU 7m49.90s WALL This run was terminated on: 12:43:30 12Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=