Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 1:40 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 97 27 3208 3208 484 Max 98 98 28 3211 3211 488 Sum 3525 3525 991 115539 115539 17487 bravais-lattice index = 14 lattice parameter (alat) = 12.7093 a.u. unit-cell volume = 818.3510 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.709251 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.747640 celldm(5)= 0.747640 celldm(6)= 0.747640 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.747640 0.664104 0.000000 ) a(3) = ( 0.747640 0.284104 0.600266 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -1.125788 -0.712684 ) b(2) = ( 0.000000 1.505788 -0.712684 ) b(3) = ( 0.000000 0.000000 1.665928 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 112 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2776547), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.5553094), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.8329641), wk = 0.0046296 k( 5) = ( 0.0000000 0.2509647 -0.1187806), wk = 0.0092593 k( 6) = ( 0.0000000 0.2509647 0.1588741), wk = 0.0092593 k( 7) = ( 0.0000000 0.2509647 0.4365288), wk = 0.0092593 k( 8) = ( 0.0000000 0.2509647 -0.9517448), wk = 0.0092593 k( 9) = ( 0.0000000 0.2509647 -0.6740901), wk = 0.0092593 k( 10) = ( 0.0000000 0.2509647 -0.3964354), wk = 0.0092593 k( 11) = ( 0.0000000 0.5019295 -0.2375613), wk = 0.0092593 k( 12) = ( 0.0000000 0.5019295 0.0400934), wk = 0.0092593 k( 13) = ( 0.0000000 0.5019295 0.3177481), wk = 0.0092593 k( 14) = ( 0.0000000 0.5019295 -1.0705254), wk = 0.0092593 k( 15) = ( 0.0000000 0.5019295 -0.7928707), wk = 0.0092593 k( 16) = ( 0.0000000 0.5019295 -0.5152160), wk = 0.0092593 k( 17) = ( 0.0000000 -0.7528942 0.3563419), wk = 0.0046296 k( 18) = ( 0.0000000 -0.7528942 0.6339966), wk = 0.0092593 k( 19) = ( 0.0000000 -0.7528942 0.9116514), wk = 0.0092593 k( 20) = ( 0.0000000 -0.7528942 -0.4766222), wk = 0.0046296 k( 21) = ( 0.1666667 -0.1876313 -0.1187806), wk = 0.0092593 k( 22) = ( 0.1666667 -0.1876313 0.1588741), wk = 0.0092593 k( 23) = ( 0.1666667 -0.1876313 0.4365288), wk = 0.0092593 k( 24) = ( 0.1666667 -0.1876313 -0.9517448), wk = 0.0092593 k( 25) = ( 0.1666667 -0.1876313 -0.6740901), wk = 0.0092593 k( 26) = ( 0.1666667 -0.1876313 -0.3964354), wk = 0.0092593 k( 27) = ( 0.1666667 0.0633334 -0.2375613), wk = 0.0092593 k( 28) = ( 0.1666667 0.0633334 0.0400934), wk = 0.0092593 k( 29) = ( 0.1666667 0.0633334 0.3177481), wk = 0.0092593 k( 30) = ( 0.1666667 0.0633334 -1.0705254), wk = 0.0092593 k( 31) = ( 0.1666667 0.0633334 -0.7928707), wk = 0.0092593 k( 32) = ( 0.1666667 0.0633334 -0.5152160), wk = 0.0092593 k( 33) = ( 0.1666667 0.3142981 -0.3563419), wk = 0.0092593 k( 34) = ( 0.1666667 0.3142981 -0.0786872), wk = 0.0092593 k( 35) = ( 0.1666667 0.3142981 0.1989675), wk = 0.0092593 k( 36) = ( 0.1666667 0.3142981 -1.1893061), wk = 0.0092593 k( 37) = ( 0.1666667 0.3142981 -0.9116514), wk = 0.0092593 k( 38) = ( 0.1666667 0.3142981 -0.6339966), wk = 0.0092593 k( 39) = ( 0.1666667 -0.9405255 0.2375613), wk = 0.0092593 k( 40) = ( 0.1666667 -0.9405255 0.5152160), wk = 0.0092593 k( 41) = ( 0.1666667 -0.9405255 0.7928707), wk = 0.0092593 k( 42) = ( 0.1666667 -0.9405255 -0.5954028), wk = 0.0092593 k( 43) = ( 0.1666667 -0.9405255 -0.3177481), wk = 0.0092593 k( 44) = ( 0.1666667 -0.9405255 -0.0400934), wk = 0.0092593 k( 45) = ( 0.1666667 -0.6895608 0.1187806), wk = 0.0092593 k( 46) = ( 0.1666667 -0.6895608 0.3964354), wk = 0.0092593 k( 47) = ( 0.1666667 -0.6895608 0.6740901), wk = 0.0092593 k( 48) = ( 0.1666667 -0.6895608 -0.7141835), wk = 0.0092593 k( 49) = ( 0.1666667 -0.6895608 -0.4365288), wk = 0.0092593 k( 50) = ( 0.1666667 -0.6895608 -0.1588741), wk = 0.0092593 k( 51) = ( 0.1666667 -0.4385961 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.4385961 0.2776547), wk = 0.0092593 k( 53) = ( 0.1666667 -0.4385961 0.5553094), wk = 0.0092593 k( 54) = ( 0.1666667 -0.4385961 -0.8329641), wk = 0.0092593 k( 55) = ( 0.1666667 -0.4385961 -0.5553094), wk = 0.0092593 k( 56) = ( 0.1666667 -0.4385961 -0.2776547), wk = 0.0092593 k( 57) = ( 0.3333333 -0.3752627 -0.2375613), wk = 0.0092593 k( 58) = ( 0.3333333 -0.3752627 0.0400934), wk = 0.0092593 k( 59) = ( 0.3333333 -0.3752627 0.3177481), wk = 0.0092593 k( 60) = ( 0.3333333 -0.3752627 -1.0705254), wk = 0.0092593 k( 61) = ( 0.3333333 -0.3752627 -0.7928707), wk = 0.0092593 k( 62) = ( 0.3333333 -0.3752627 -0.5152160), wk = 0.0092593 k( 63) = ( 0.3333333 -0.1242979 -0.3563419), wk = 0.0092593 k( 64) = ( 0.3333333 -0.1242979 -0.0786872), wk = 0.0092593 k( 65) = ( 0.3333333 -0.1242979 0.1989675), wk = 0.0092593 k( 66) = ( 0.3333333 -0.1242979 -1.1893061), wk = 0.0092593 k( 67) = ( 0.3333333 -0.1242979 -0.9116514), wk = 0.0092593 k( 68) = ( 0.3333333 -0.1242979 -0.6339966), wk = 0.0092593 k( 69) = ( 0.3333333 0.1266668 -0.4751226), wk = 0.0092593 k( 70) = ( 0.3333333 0.1266668 -0.1974679), wk = 0.0092593 k( 71) = ( 0.3333333 0.1266668 0.0801868), wk = 0.0092593 k( 72) = ( 0.3333333 0.1266668 -1.3080867), wk = 0.0092593 k( 73) = ( 0.3333333 0.1266668 -1.0304320), wk = 0.0092593 k( 74) = ( 0.3333333 0.1266668 -0.7527773), wk = 0.0092593 k( 75) = ( 0.3333333 -1.1281569 0.1187806), wk = 0.0092593 k( 76) = ( 0.3333333 -1.1281569 0.3964354), wk = 0.0092593 k( 77) = ( 0.3333333 -1.1281569 0.6740901), wk = 0.0092593 k( 78) = ( 0.3333333 -1.1281569 -0.7141835), wk = 0.0092593 k( 79) = ( 0.3333333 -1.1281569 -0.4365288), wk = 0.0092593 k( 80) = ( 0.3333333 -1.1281569 -0.1588741), wk = 0.0092593 k( 81) = ( 0.3333333 -0.8771921 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.8771921 0.2776547), wk = 0.0092593 k( 83) = ( 0.3333333 -0.8771921 0.5553094), wk = 0.0092593 k( 84) = ( 0.3333333 -0.8771921 -0.8329641), wk = 0.0092593 k( 85) = ( 0.3333333 -0.8771921 -0.5553094), wk = 0.0092593 k( 86) = ( 0.3333333 -0.8771921 -0.2776547), wk = 0.0092593 k( 87) = ( 0.3333333 -0.6262274 -0.1187806), wk = 0.0092593 k( 88) = ( 0.3333333 -0.6262274 0.1588741), wk = 0.0092593 k( 89) = ( 0.3333333 -0.6262274 0.4365288), wk = 0.0092593 k( 90) = ( 0.3333333 -0.6262274 -0.9517448), wk = 0.0092593 k( 91) = ( 0.3333333 -0.6262274 -0.6740901), wk = 0.0092593 k( 92) = ( 0.3333333 -0.6262274 -0.3964354), wk = 0.0092593 k( 93) = ( -0.5000000 0.5628940 0.3563419), wk = 0.0046296 k( 94) = ( -0.5000000 0.5628940 0.6339966), wk = 0.0092593 k( 95) = ( -0.5000000 0.5628940 0.9116514), wk = 0.0092593 k( 96) = ( -0.5000000 0.5628940 -0.4766222), wk = 0.0046296 k( 97) = ( -0.5000000 0.8138587 0.2375613), wk = 0.0092593 k( 98) = ( -0.5000000 0.8138587 0.5152160), wk = 0.0092593 k( 99) = ( -0.5000000 0.8138587 0.7928707), wk = 0.0092593 k( 100) = ( -0.5000000 0.8138587 -0.5954028), wk = 0.0092593 k( 101) = ( -0.5000000 0.8138587 -0.3177481), wk = 0.0092593 k( 102) = ( -0.5000000 0.8138587 -0.0400934), wk = 0.0092593 k( 103) = ( -0.5000000 1.0648235 0.1187806), wk = 0.0092593 k( 104) = ( -0.5000000 1.0648235 0.3964354), wk = 0.0092593 k( 105) = ( -0.5000000 1.0648235 0.6740901), wk = 0.0092593 k( 106) = ( -0.5000000 1.0648235 -0.7141835), wk = 0.0092593 k( 107) = ( -0.5000000 1.0648235 -0.4365288), wk = 0.0092593 k( 108) = ( -0.5000000 1.0648235 -0.1588741), wk = 0.0092593 k( 109) = ( -0.5000000 -0.1900002 0.7126839), wk = 0.0046296 k( 110) = ( -0.5000000 -0.1900002 0.9903386), wk = 0.0092593 k( 111) = ( -0.5000000 -0.1900002 1.2679933), wk = 0.0092593 k( 112) = ( -0.5000000 -0.1900002 -0.1202803), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0092593 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0092593 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0092593 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0092593 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0092593 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0092593 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0092593 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0092593 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0092593 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0092593 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0092593 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0092593 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0046296 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0092593 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0092593 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0046296 k( 21) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0092593 k( 22) = ( 0.1666667 -0.0000000 0.1666667), wk = 0.0092593 k( 23) = ( 0.1666667 -0.0000000 0.3333333), wk = 0.0092593 k( 24) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0092593 k( 25) = ( 0.1666667 -0.0000000 -0.3333333), wk = 0.0092593 k( 26) = ( 0.1666667 -0.0000000 -0.1666667), wk = 0.0092593 k( 27) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0092593 k( 28) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0092593 k( 29) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0092593 k( 30) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0092593 k( 31) = ( 0.1666667 0.1666667 -0.3333333), wk = 0.0092593 k( 32) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0092593 k( 33) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0092593 k( 34) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0092593 k( 35) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0092593 k( 36) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0092593 k( 37) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0092593 k( 38) = ( 0.1666667 0.3333333 -0.1666667), wk = 0.0092593 k( 39) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0092593 k( 40) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0092593 k( 41) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0092593 k( 42) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0092593 k( 43) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0092593 k( 44) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0092593 k( 45) = ( 0.1666667 -0.3333333 0.0000000), wk = 0.0092593 k( 46) = ( 0.1666667 -0.3333333 0.1666667), wk = 0.0092593 k( 47) = ( 0.1666667 -0.3333333 0.3333333), wk = 0.0092593 k( 48) = ( 0.1666667 -0.3333333 -0.5000000), wk = 0.0092593 k( 49) = ( 0.1666667 -0.3333333 -0.3333333), wk = 0.0092593 k( 50) = ( 0.1666667 -0.3333333 -0.1666667), wk = 0.0092593 k( 51) = ( 0.1666667 -0.1666667 0.0000000), wk = 0.0092593 k( 52) = ( 0.1666667 -0.1666667 0.1666667), wk = 0.0092593 k( 53) = ( 0.1666667 -0.1666667 0.3333333), wk = 0.0092593 k( 54) = ( 0.1666667 -0.1666667 -0.5000000), wk = 0.0092593 k( 55) = ( 0.1666667 -0.1666667 -0.3333333), wk = 0.0092593 k( 56) = ( 0.1666667 -0.1666667 -0.1666667), wk = 0.0092593 k( 57) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0092593 k( 58) = ( 0.3333333 -0.0000000 0.1666667), wk = 0.0092593 k( 59) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0092593 k( 60) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0092593 k( 61) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0092593 k( 62) = ( 0.3333333 -0.0000000 -0.1666667), wk = 0.0092593 k( 63) = ( 0.3333333 0.1666667 0.0000000), wk = 0.0092593 k( 64) = ( 0.3333333 0.1666667 0.1666667), wk = 0.0092593 k( 65) = ( 0.3333333 0.1666667 0.3333333), wk = 0.0092593 k( 66) = ( 0.3333333 0.1666667 -0.5000000), wk = 0.0092593 k( 67) = ( 0.3333333 0.1666667 -0.3333333), wk = 0.0092593 k( 68) = ( 0.3333333 0.1666667 -0.1666667), wk = 0.0092593 k( 69) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 70) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0092593 k( 71) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0092593 k( 72) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 k( 73) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0092593 k( 74) = ( 0.3333333 0.3333333 -0.1666667), wk = 0.0092593 k( 75) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0092593 k( 76) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0092593 k( 77) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0092593 k( 78) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0092593 k( 79) = ( 0.3333333 -0.5000000 -0.3333333), wk = 0.0092593 k( 80) = ( 0.3333333 -0.5000000 -0.1666667), wk = 0.0092593 k( 81) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0092593 k( 82) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0092593 k( 83) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0092593 k( 84) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0092593 k( 85) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0092593 k( 86) = ( 0.3333333 -0.3333333 -0.1666667), wk = 0.0092593 k( 87) = ( 0.3333333 -0.1666667 0.0000000), wk = 0.0092593 k( 88) = ( 0.3333333 -0.1666667 0.1666667), wk = 0.0092593 k( 89) = ( 0.3333333 -0.1666667 0.3333333), wk = 0.0092593 k( 90) = ( 0.3333333 -0.1666667 -0.5000000), wk = 0.0092593 k( 91) = ( 0.3333333 -0.1666667 -0.3333333), wk = 0.0092593 k( 92) = ( 0.3333333 -0.1666667 -0.1666667), wk = 0.0092593 k( 93) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0046296 k( 94) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0092593 k( 95) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0092593 k( 96) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0046296 k( 97) = ( -0.5000000 0.1666667 -0.0000000), wk = 0.0092593 k( 98) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0092593 k( 99) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0092593 k( 100) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0092593 k( 101) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0092593 k( 102) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0092593 k( 103) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0092593 k( 104) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0092593 k( 105) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0092593 k( 106) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0092593 k( 107) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0092593 k( 108) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0092593 k( 109) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 110) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 111) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 112) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 115539 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 828, 32) NL pseudopotentials 0.63 Mb ( 414, 100) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.02 Mb ( 3209) G-vector shells 0.02 Mb ( 2624) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.62 Mb ( 828, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.10 Mb ( 100, 2, 32) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 23.97800, renormalised to 24.00000 Starting wfc are 74 randomized atomic wfcs total cpu time spent up to now is 22.1 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 51.6 secs total energy = -92.52095987 Ry Harris-Foulkes estimate = -92.80830862 Ry estimated scf accuracy < 0.36127513 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 4.7 total cpu time spent up to now is 90.9 secs total energy = -92.37731602 Ry Harris-Foulkes estimate = -93.34168365 Ry estimated scf accuracy < 3.44732902 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 4.7 total cpu time spent up to now is 127.6 secs total energy = -92.75109428 Ry Harris-Foulkes estimate = -92.76255432 Ry estimated scf accuracy < 0.02862173 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 4.1 total cpu time spent up to now is 160.0 secs total energy = -92.75773747 Ry Harris-Foulkes estimate = -92.75794255 Ry estimated scf accuracy < 0.00079963 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-06, avg # of iterations = 5.1 total cpu time spent up to now is 199.3 secs total energy = -92.75788864 Ry Harris-Foulkes estimate = -92.75803723 Ry estimated scf accuracy < 0.00039139 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.4 total cpu time spent up to now is 226.0 secs total energy = -92.75795708 Ry Harris-Foulkes estimate = -92.75796191 Ry estimated scf accuracy < 0.00001507 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-08, avg # of iterations = 3.1 total cpu time spent up to now is 256.1 secs total energy = -92.75796187 Ry Harris-Foulkes estimate = -92.75796218 Ry estimated scf accuracy < 0.00000084 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-09, avg # of iterations = 3.1 total cpu time spent up to now is 286.4 secs total energy = -92.75796198 Ry Harris-Foulkes estimate = -92.75796207 Ry estimated scf accuracy < 0.00000023 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-10, avg # of iterations = 3.1 total cpu time spent up to now is 315.2 secs total energy = -92.75796204 Ry Harris-Foulkes estimate = -92.75796205 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.0 total cpu time spent up to now is 340.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14497 PWs) bands (ev): -41.2897 -41.2897 -41.2763 -41.2763 -40.8281 -40.8281 -40.8235 -40.8235 -5.2974 -5.2974 -1.0682 -1.0682 1.8089 1.8089 2.8684 2.8684 2.9771 2.9771 3.2926 3.2926 3.5000 3.5000 4.4714 4.4714 4.5180 4.5180 5.1306 5.1306 5.2387 5.2387 6.9837 6.9837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2777 ( 14457 PWs) bands (ev): -41.2895 -41.2895 -41.2763 -41.2763 -40.8278 -40.8278 -40.8238 -40.8238 -5.1239 -5.1239 -1.3652 -1.3652 1.8732 1.8732 2.2835 2.2835 2.5568 2.5568 3.0684 3.0684 4.1149 4.1149 4.4500 4.4500 4.6268 4.6268 5.2075 5.2075 5.6481 5.6481 7.0368 7.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5553 ( 14440 PWs) bands (ev): -41.2893 -41.2893 -41.2764 -41.2764 -40.8271 -40.8271 -40.8246 -40.8246 -4.6554 -4.6554 -2.1484 -2.1484 1.5801 1.5801 2.0575 2.0575 2.3818 2.3818 3.0488 3.0488 3.9544 3.9544 4.6065 4.6065 4.9496 4.9496 5.1047 5.1047 6.1329 6.1329 6.8241 6.8241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.8330 ( 14410 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8252 -40.8252 -4.2673 -4.2673 -2.7101 -2.7101 1.7681 1.7681 1.8392 1.8392 1.9226 1.9226 3.4647 3.4647 4.2184 4.2184 4.5054 4.5054 4.8944 4.8944 5.1778 5.1778 5.9895 5.9895 6.2044 6.2044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510-0.1188 ( 14457 PWs) bands (ev): -41.2895 -41.2895 -41.2763 -41.2763 -40.8278 -40.8278 -40.8238 -40.8238 -5.1239 -5.1239 -1.3652 -1.3652 1.8732 1.8732 2.2835 2.2835 2.5568 2.5568 3.0684 3.0684 4.1149 4.1149 4.4500 4.4500 4.6268 4.6268 5.2075 5.2075 5.6481 5.6481 7.0368 7.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510 0.1589 ( 14458 PWs) bands (ev): -41.2895 -41.2895 -41.2764 -41.2764 -40.8278 -40.8278 -40.8238 -40.8238 -5.1000 -5.1000 -1.4637 -1.4637 1.7760 1.7760 2.3142 2.3142 2.6649 2.6649 3.2277 3.2277 4.2696 4.2696 4.3188 4.3188 4.4990 4.4990 5.2984 5.2984 5.6099 5.6099 6.8845 6.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510 0.4365 ( 14471 PWs) bands (ev): -41.2893 -41.2893 -41.2765 -41.2765 -40.8273 -40.8273 -40.8243 -40.8243 -4.7469 -4.7469 -2.0441 -2.0441 1.4890 1.4890 1.8764 1.8764 2.9046 2.9046 3.0624 3.0624 3.9234 3.9234 4.7622 4.7622 4.8247 4.8247 5.3538 5.3538 5.9895 5.9895 6.6255 6.6255 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 0.6629 0.6629 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510-0.9517 ( 14445 PWs) bands (ev): -41.2891 -41.2891 -41.2765 -41.2765 -40.8265 -40.8265 -40.8251 -40.8251 -4.2146 -4.2146 -2.7691 -2.7691 1.3304 1.3304 1.6049 1.6049 2.5398 2.5398 3.3943 3.3943 4.1774 4.1774 4.5794 4.5794 5.1552 5.1552 5.2543 5.2543 6.1123 6.1123 6.4149 6.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2510-0.6741 ( 14456 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2844 -4.2844 -2.6520 -2.6520 1.3184 1.3184 2.0013 2.0013 2.1003 2.1003 3.3983 3.3983 3.7660 3.7660 5.0029 5.0029 5.1222 5.1222 5.3665 5.3665 5.9962 5.9962 6.1704 6.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2510-0.3964 ( 14455 PWs) bands (ev): -41.2894 -41.2894 -41.2763 -41.2763 -40.8273 -40.8273 -40.8243 -40.8243 -4.8139 -4.8139 -1.8592 -1.8592 1.8270 1.8270 1.8643 1.8643 2.3444 2.3444 2.9188 2.9188 3.9400 3.9400 4.8352 4.8352 4.8819 4.8819 5.5127 5.5127 5.6299 5.6299 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0091 0.0091 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5019-0.2376 ( 14440 PWs) bands (ev): -41.2893 -41.2893 -41.2764 -41.2764 -40.8271 -40.8271 -40.8246 -40.8246 -4.6554 -4.6554 -2.1484 -2.1484 1.5801 1.5801 2.0575 2.0575 2.3818 2.3818 3.0488 3.0488 3.9544 3.9544 4.6065 4.6065 4.9496 4.9496 5.1047 5.1047 6.1329 6.1329 6.8241 6.8241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5019 0.0401 ( 14471 PWs) bands (ev): -41.2893 -41.2893 -41.2765 -41.2765 -40.8273 -40.8273 -40.8243 -40.8243 -4.7469 -4.7469 -2.0441 -2.0441 1.4890 1.4890 1.8764 1.8764 2.9046 2.9046 3.0624 3.0624 3.9234 3.9234 4.7622 4.7622 4.8247 4.8247 5.3538 5.3538 5.9895 5.9895 6.6255 6.6255 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 0.6629 0.6629 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5019 0.3177 ( 14450 PWs) bands (ev): -41.2891 -41.2891 -41.2766 -41.2766 -40.8271 -40.8271 -40.8246 -40.8246 -4.5328 -4.5328 -2.4090 -2.4090 1.1772 1.1772 2.2947 2.2947 2.6316 2.6316 3.1271 3.1271 4.2965 4.2965 4.4498 4.4498 4.6702 4.6702 5.6705 5.6705 6.0759 6.0759 6.2707 6.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5019-1.0705 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0473 -4.0473 -3.0130 -3.0130 1.1052 1.1052 1.6330 1.6330 2.8415 2.8415 3.5446 3.5446 3.7561 3.7561 4.8253 4.8253 5.2185 5.2185 5.5046 5.5046 6.1219 6.1219 6.2620 6.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5019-0.7929 ( 14444 PWs) bands (ev): -41.2890 -41.2890 -41.2765 -41.2765 -40.8258 -40.8258 -40.8258 -40.8258 -3.7418 -3.7418 -3.3045 -3.3045 0.9903 0.9903 1.6536 1.6536 2.5572 2.5572 3.4013 3.4013 4.3221 4.3221 4.5666 4.5666 5.1984 5.1984 5.3174 5.3174 6.2162 6.2162 6.5558 6.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5019-0.5152 ( 14456 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2844 -4.2844 -2.6520 -2.6520 1.3184 1.3184 2.0013 2.0013 2.1003 2.1003 3.3983 3.3983 3.7660 3.7660 5.0029 5.0029 5.1222 5.1222 5.3665 5.3665 5.9962 5.9962 6.1704 6.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7529 0.3563 ( 14410 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8252 -40.8252 -4.2673 -4.2673 -2.7101 -2.7101 1.7681 1.7681 1.8392 1.8392 1.9226 1.9226 3.4647 3.4647 4.2184 4.2184 4.5054 4.5054 4.8944 4.8944 5.1778 5.1778 5.9895 5.9895 6.2044 6.2044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7529 0.6340 ( 14445 PWs) bands (ev): -41.2891 -41.2891 -41.2765 -41.2765 -40.8265 -40.8265 -40.8251 -40.8251 -4.2146 -4.2146 -2.7691 -2.7691 1.3304 1.3304 1.6049 1.6049 2.5398 2.5398 3.3943 3.3943 4.1774 4.1774 4.5794 4.5794 5.1552 5.1552 5.2543 5.2543 6.1123 6.1123 6.4149 6.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.7529 0.9117 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0473 -4.0473 -3.0130 -3.0130 1.1052 1.1052 1.6330 1.6330 2.8415 2.8415 3.5446 3.5446 3.7561 3.7561 4.8253 4.8253 5.2185 5.2185 5.5046 5.5046 6.1219 6.1219 6.2620 6.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.7529-0.4766 ( 14442 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8264 -40.8264 -40.8252 -40.8252 -3.8892 -3.8892 -3.2359 -3.2359 0.9924 0.9924 2.1543 2.1543 2.8002 2.8002 2.9200 2.9200 4.1173 4.1173 4.7856 4.7856 5.1631 5.1631 5.6399 5.6399 6.0070 6.0070 6.2221 6.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2594 0.2594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1876-0.1188 ( 14457 PWs) bands (ev): -41.2895 -41.2895 -41.2763 -41.2763 -40.8278 -40.8278 -40.8238 -40.8238 -5.1239 -5.1239 -1.3652 -1.3652 1.8732 1.8732 2.2835 2.2835 2.5568 2.5568 3.0684 3.0684 4.1149 4.1149 4.4500 4.4500 4.6268 4.6268 5.2075 5.2075 5.6481 5.6481 7.0368 7.0368 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1876 0.1589 ( 14458 PWs) bands (ev): -41.2895 -41.2895 -41.2764 -41.2764 -40.8278 -40.8278 -40.8238 -40.8238 -5.1000 -5.1000 -1.4637 -1.4637 1.7760 1.7760 2.3142 2.3142 2.6649 2.6649 3.2277 3.2277 4.2696 4.2696 4.3188 4.3188 4.4990 4.4990 5.2984 5.2984 5.6099 5.6099 6.8845 6.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1876 0.4365 ( 14471 PWs) bands (ev): -41.2893 -41.2893 -41.2765 -41.2765 -40.8273 -40.8273 -40.8243 -40.8243 -4.7469 -4.7469 -2.0441 -2.0441 1.4890 1.4890 1.8764 1.8764 2.9046 2.9046 3.0624 3.0624 3.9234 3.9234 4.7622 4.7622 4.8247 4.8247 5.3538 5.3538 5.9895 5.9895 6.6255 6.6255 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 0.6629 0.6629 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1876-0.9517 ( 14445 PWs) bands (ev): -41.2891 -41.2891 -41.2765 -41.2765 -40.8265 -40.8265 -40.8251 -40.8251 -4.2146 -4.2146 -2.7691 -2.7691 1.3304 1.3304 1.6049 1.6049 2.5398 2.5398 3.3943 3.3943 4.1774 4.1774 4.5794 4.5794 5.1552 5.1552 5.2543 5.2543 6.1123 6.1123 6.4149 6.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.1876-0.6741 ( 14456 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2844 -4.2844 -2.6520 -2.6520 1.3184 1.3184 2.0013 2.0013 2.1003 2.1003 3.3983 3.3983 3.7660 3.7660 5.0029 5.0029 5.1222 5.1222 5.3665 5.3665 5.9962 5.9962 6.1704 6.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.1876-0.3964 ( 14455 PWs) bands (ev): -41.2894 -41.2894 -41.2763 -41.2763 -40.8273 -40.8273 -40.8243 -40.8243 -4.8139 -4.8139 -1.8592 -1.8592 1.8270 1.8270 1.8643 1.8643 2.3444 2.3444 2.9188 2.9188 3.9400 3.9400 4.8352 4.8352 4.8819 4.8819 5.5127 5.5127 5.6299 5.6299 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0091 0.0091 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0633-0.2376 ( 14458 PWs) bands (ev): -41.2895 -41.2895 -41.2764 -41.2764 -40.8278 -40.8278 -40.8238 -40.8238 -5.1000 -5.1000 -1.4637 -1.4637 1.7760 1.7760 2.3142 2.3142 2.6649 2.6649 3.2277 3.2277 4.2696 4.2696 4.3188 4.3188 4.4990 4.4990 5.2984 5.2984 5.6099 5.6099 6.8845 6.8845 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0633 0.0401 ( 14497 PWs) bands (ev): -41.2895 -41.2895 -41.2765 -41.2765 -40.8281 -40.8281 -40.8235 -40.8235 -5.2339 -5.2339 -1.3913 -1.3913 1.8620 1.8620 2.9659 2.9659 3.0764 3.0764 3.5818 3.5818 3.7795 3.7795 4.3329 4.3329 4.3549 4.3549 5.0847 5.0847 5.1684 5.1684 6.9192 6.9192 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0633 0.3177 ( 14464 PWs) bands (ev): -41.2893 -41.2893 -41.2766 -41.2766 -40.8278 -40.8278 -40.8238 -40.8238 -5.0227 -5.0227 -1.7562 -1.7562 1.6114 1.6114 2.5848 2.5848 2.8308 2.8308 3.4662 3.4662 4.0949 4.0949 4.5342 4.5342 4.5924 4.5924 5.0742 5.0742 5.5666 5.5666 6.9774 6.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0633-1.0705 ( 14435 PWs) bands (ev): -41.2891 -41.2891 -41.2766 -41.2766 -40.8270 -40.8270 -40.8246 -40.8246 -4.5275 -4.5275 -2.4336 -2.4336 1.2742 1.2742 2.0952 2.0952 2.7326 2.7326 3.2832 3.2832 4.1871 4.1871 4.6180 4.6180 4.8617 4.8617 5.1288 5.1288 5.9482 5.9482 6.8447 6.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0633-0.7929 ( 14439 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8252 -40.8252 -4.1986 -4.1986 -2.8176 -2.8176 1.4257 1.4257 1.9269 1.9269 2.2519 2.2519 3.3515 3.3515 4.0357 4.0357 4.8466 4.8466 4.8722 4.8722 5.2510 5.2510 5.9938 5.9938 6.2128 6.2128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.0633-0.5152 ( 14477 PWs) bands (ev): -41.2893 -41.2893 -41.2764 -41.2764 -40.8271 -40.8271 -40.8246 -40.8246 -4.6574 -4.6574 -2.1370 -2.1370 1.5335 1.5335 2.1419 2.1419 2.4575 2.4575 2.7742 2.7742 4.1016 4.1016 4.5831 4.5831 4.6920 4.6920 5.6373 5.6373 5.7968 5.7968 6.6159 6.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3143-0.3563 ( 14471 PWs) bands (ev): -41.2893 -41.2893 -41.2765 -41.2765 -40.8273 -40.8273 -40.8243 -40.8243 -4.7469 -4.7469 -2.0441 -2.0441 1.4890 1.4890 1.8764 1.8764 2.9046 2.9046 3.0624 3.0624 3.9234 3.9234 4.7622 4.7622 4.8247 4.8247 5.3538 5.3538 5.9895 5.9895 6.6255 6.6255 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 0.6629 0.6629 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3143-0.0787 ( 14464 PWs) bands (ev): -41.2893 -41.2893 -41.2766 -41.2766 -40.8278 -40.8278 -40.8238 -40.8238 -5.0227 -5.0227 -1.7562 -1.7562 1.6114 1.6114 2.5848 2.5848 2.8308 2.8308 3.4662 3.4662 4.0949 4.0949 4.5342 4.5342 4.5924 4.5924 5.0742 5.0742 5.5666 5.5666 6.9774 6.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3143 0.1990 ( 14444 PWs) bands (ev): -41.2891 -41.2891 -41.2767 -41.2767 -40.8278 -40.8278 -40.8238 -40.8238 -4.9674 -4.9674 -1.9316 -1.9316 1.5580 1.5580 2.5874 2.5874 2.8529 2.8529 3.9459 3.9459 4.2326 4.2326 4.2689 4.2689 4.5404 4.5404 5.0354 5.0354 5.6349 5.6349 6.6743 6.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3143-1.1893 ( 14445 PWs) bands (ev): -41.2890 -41.2890 -41.2767 -41.2767 -40.8273 -40.8273 -40.8243 -40.8243 -4.5894 -4.5894 -2.4181 -2.4181 1.2682 1.2682 1.9241 1.9241 3.0750 3.0750 3.5518 3.5518 4.0996 4.0996 4.6483 4.6483 5.0121 5.0121 5.1117 5.1117 6.0164 6.0164 6.6970 6.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3143-0.9117 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0391 -4.0391 -3.0305 -3.0305 1.2436 1.2436 1.4853 1.4853 2.8485 2.8485 3.3830 3.3830 4.2974 4.2974 4.5743 4.5743 5.0368 5.0368 5.4802 5.4802 6.1069 6.1069 6.4152 6.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3143-0.6340 ( 14446 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2191 -4.2191 -2.7569 -2.7569 1.2420 1.2420 1.7400 1.7400 2.5264 2.5264 3.3803 3.3803 3.7311 3.7311 4.7916 4.7916 5.2824 5.2824 5.7241 5.7241 5.8309 5.8309 6.1605 6.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1840 0.1840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9405 0.2376 ( 14445 PWs) bands (ev): -41.2891 -41.2891 -41.2765 -41.2765 -40.8265 -40.8265 -40.8251 -40.8251 -4.2146 -4.2146 -2.7691 -2.7691 1.3304 1.3304 1.6049 1.6049 2.5398 2.5398 3.3943 3.3943 4.1774 4.1774 4.5794 4.5794 5.1552 5.1552 5.2543 5.2543 6.1123 6.1123 6.4149 6.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9405 0.5152 ( 14435 PWs) bands (ev): -41.2891 -41.2891 -41.2766 -41.2766 -40.8270 -40.8270 -40.8246 -40.8246 -4.5275 -4.5275 -2.4336 -2.4336 1.2742 1.2742 2.0952 2.0952 2.7326 2.7326 3.2832 3.2832 4.1871 4.1871 4.6180 4.6180 4.8617 4.8617 5.1288 5.1288 5.9482 5.9482 6.8447 6.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9405 0.7929 ( 14445 PWs) bands (ev): -41.2890 -41.2890 -41.2767 -41.2767 -40.8273 -40.8273 -40.8243 -40.8243 -4.5894 -4.5894 -2.4181 -2.4181 1.2682 1.2682 1.9241 1.9241 3.0750 3.0750 3.5518 3.5518 4.0996 4.0996 4.6483 4.6483 5.0121 5.0121 5.1117 5.1117 6.0164 6.0164 6.6970 6.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9405-0.5954 ( 14431 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8270 -40.8270 -40.8246 -40.8246 -4.3729 -4.3729 -2.7168 -2.7168 1.0533 1.0533 2.3480 2.3480 2.6250 2.6250 3.5029 3.5029 4.1965 4.1965 4.3851 4.3851 5.2592 5.2592 5.6152 5.6152 5.7102 5.7102 6.5781 6.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.9405-0.3177 ( 14432 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -3.9151 -3.9151 -3.1915 -3.1915 1.1065 1.1065 1.5600 1.5600 2.9336 2.9336 3.4648 3.4648 4.0591 4.0591 4.6895 4.6895 5.0942 5.0942 5.6522 5.6522 6.1201 6.1201 6.4102 6.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.9405-0.0401 ( 14412 PWs) bands (ev): -41.2890 -41.2890 -41.2765 -41.2765 -40.8258 -40.8258 -40.8258 -40.8258 -3.7418 -3.7418 -3.3045 -3.3045 0.9920 0.9920 1.6483 1.6483 2.5618 2.5618 3.4010 3.4010 4.4247 4.4247 4.5205 4.5205 4.8928 4.8928 5.6638 5.6638 6.1215 6.1215 6.5580 6.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6896 0.1188 ( 14456 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2844 -4.2844 -2.6520 -2.6520 1.3184 1.3184 2.0013 2.0013 2.1003 2.1003 3.3983 3.3983 3.7660 3.7660 5.0029 5.0029 5.1222 5.1222 5.3665 5.3665 5.9962 5.9962 6.1704 6.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6896 0.3964 ( 14439 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8252 -40.8252 -4.1986 -4.1986 -2.8176 -2.8176 1.4257 1.4257 1.9269 1.9269 2.2519 2.2519 3.3515 3.3515 4.0357 4.0357 4.8466 4.8466 4.8722 4.8722 5.2510 5.2510 5.9938 5.9938 6.2128 6.2128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6896 0.6741 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0391 -4.0391 -3.0305 -3.0305 1.2436 1.2436 1.4853 1.4853 2.8485 2.8485 3.3830 3.3830 4.2974 4.2974 4.5743 4.5743 5.0368 5.0368 5.4802 5.4802 6.1069 6.1069 6.4152 6.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6896-0.7142 ( 14432 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -3.9151 -3.9151 -3.1915 -3.1915 1.1065 1.1065 1.5600 1.5600 2.9336 2.9336 3.4648 3.4648 4.0591 4.0591 4.6895 4.6895 5.0942 5.0942 5.6522 5.6522 6.1201 6.1201 6.4102 6.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6896-0.4365 ( 14437 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8252 -40.8252 -4.0218 -4.0218 -3.0682 -3.0682 1.1132 1.1132 2.0688 2.0688 2.6026 2.6026 3.0973 3.0973 4.3269 4.3269 4.3572 4.3572 5.1139 5.1139 5.7532 5.7532 6.0118 6.0118 6.2198 6.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6896-0.1589 ( 14446 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2191 -4.2191 -2.7569 -2.7569 1.2420 1.2420 1.7400 1.7400 2.5264 2.5264 3.3803 3.3803 3.7311 3.7311 4.7916 4.7916 5.2824 5.2824 5.7241 5.7241 5.8309 5.8309 6.1605 6.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1840 0.1840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4386 0.0000 ( 14455 PWs) bands (ev): -41.2894 -41.2894 -41.2763 -41.2763 -40.8273 -40.8273 -40.8243 -40.8243 -4.8139 -4.8139 -1.8592 -1.8592 1.8270 1.8270 1.8643 1.8643 2.3444 2.3444 2.9188 2.9188 3.9400 3.9400 4.8352 4.8352 4.8819 4.8819 5.5127 5.5127 5.6299 5.6299 6.9318 6.9318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0091 0.0091 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4386 0.2777 ( 14477 PWs) bands (ev): -41.2893 -41.2893 -41.2764 -41.2764 -40.8271 -40.8271 -40.8246 -40.8246 -4.6574 -4.6574 -2.1370 -2.1370 1.5335 1.5335 2.1419 2.1419 2.4575 2.4575 2.7742 2.7742 4.1016 4.1016 4.5831 4.5831 4.6920 4.6920 5.6373 5.6373 5.7968 5.7968 6.6159 6.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4386 0.5553 ( 14446 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2191 -4.2191 -2.7569 -2.7569 1.2420 1.2420 1.7400 1.7400 2.5264 2.5264 3.3803 3.3803 3.7311 3.7311 4.7916 4.7916 5.2824 5.2824 5.7241 5.7241 5.8309 5.8309 6.1605 6.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1840 0.1840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4386-0.8330 ( 14412 PWs) bands (ev): -41.2890 -41.2890 -41.2765 -41.2765 -40.8258 -40.8258 -40.8258 -40.8258 -3.7418 -3.7418 -3.3045 -3.3045 0.9920 0.9920 1.6483 1.6483 2.5618 2.5618 3.4010 3.4010 4.4247 4.4247 4.5205 4.5205 4.8928 4.8928 5.6638 5.6638 6.1215 6.1215 6.5580 6.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.4386-0.5553 ( 14446 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2191 -4.2191 -2.7569 -2.7569 1.2420 1.2420 1.7400 1.7400 2.5264 2.5264 3.3803 3.3803 3.7311 3.7311 4.7916 4.7916 5.2824 5.2824 5.7241 5.7241 5.8309 5.8309 6.1605 6.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1840 0.1840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.4386-0.2777 ( 14477 PWs) bands (ev): -41.2893 -41.2893 -41.2764 -41.2764 -40.8271 -40.8271 -40.8246 -40.8246 -4.6574 -4.6574 -2.1370 -2.1370 1.5335 1.5335 2.1419 2.1419 2.4575 2.4575 2.7742 2.7742 4.1016 4.1016 4.5831 4.5831 4.6920 4.6920 5.6373 5.6373 5.7968 5.7968 6.6159 6.6159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3753-0.2376 ( 14440 PWs) bands (ev): -41.2893 -41.2893 -41.2764 -41.2764 -40.8271 -40.8271 -40.8246 -40.8246 -4.6554 -4.6554 -2.1484 -2.1484 1.5801 1.5801 2.0575 2.0575 2.3818 2.3818 3.0488 3.0488 3.9544 3.9544 4.6065 4.6065 4.9496 4.9496 5.1047 5.1047 6.1329 6.1329 6.8241 6.8241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3753 0.0401 ( 14471 PWs) bands (ev): -41.2893 -41.2893 -41.2765 -41.2765 -40.8273 -40.8273 -40.8243 -40.8243 -4.7469 -4.7469 -2.0441 -2.0441 1.4890 1.4890 1.8764 1.8764 2.9046 2.9046 3.0624 3.0624 3.9234 3.9234 4.7622 4.7622 4.8247 4.8247 5.3538 5.3538 5.9895 5.9895 6.6255 6.6255 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 0.6629 0.6629 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3753 0.3177 ( 14450 PWs) bands (ev): -41.2891 -41.2891 -41.2766 -41.2766 -40.8271 -40.8271 -40.8246 -40.8246 -4.5328 -4.5328 -2.4090 -2.4090 1.1772 1.1772 2.2947 2.2947 2.6316 2.6316 3.1271 3.1271 4.2965 4.2965 4.4498 4.4498 4.6702 4.6702 5.6705 5.6705 6.0759 6.0759 6.2707 6.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3753-1.0705 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0473 -4.0473 -3.0130 -3.0130 1.1052 1.1052 1.6330 1.6330 2.8415 2.8415 3.5446 3.5446 3.7561 3.7561 4.8253 4.8253 5.2185 5.2185 5.5046 5.5046 6.1219 6.1219 6.2620 6.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3753-0.7929 ( 14444 PWs) bands (ev): -41.2890 -41.2890 -41.2765 -41.2765 -40.8258 -40.8258 -40.8258 -40.8258 -3.7418 -3.7418 -3.3045 -3.3045 0.9903 0.9903 1.6536 1.6536 2.5572 2.5572 3.4013 3.4013 4.3221 4.3221 4.5666 4.5666 5.1984 5.1984 5.3174 5.3174 6.2162 6.2162 6.5558 6.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.3753-0.5152 ( 14456 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2844 -4.2844 -2.6520 -2.6520 1.3184 1.3184 2.0013 2.0013 2.1003 2.1003 3.3983 3.3983 3.7660 3.7660 5.0029 5.0029 5.1222 5.1222 5.3665 5.3665 5.9962 5.9962 6.1704 6.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1243-0.3563 ( 14471 PWs) bands (ev): -41.2893 -41.2893 -41.2765 -41.2765 -40.8273 -40.8273 -40.8243 -40.8243 -4.7469 -4.7469 -2.0441 -2.0441 1.4890 1.4890 1.8764 1.8764 2.9046 2.9046 3.0624 3.0624 3.9234 3.9234 4.7622 4.7622 4.8247 4.8247 5.3538 5.3538 5.9895 5.9895 6.6255 6.6255 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 0.6629 0.6629 0.0194 0.0194 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1243-0.0787 ( 14464 PWs) bands (ev): -41.2893 -41.2893 -41.2766 -41.2766 -40.8278 -40.8278 -40.8238 -40.8238 -5.0227 -5.0227 -1.7562 -1.7562 1.6114 1.6114 2.5848 2.5848 2.8308 2.8308 3.4662 3.4662 4.0949 4.0949 4.5342 4.5342 4.5924 4.5924 5.0742 5.0742 5.5666 5.5666 6.9774 6.9774 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1243 0.1990 ( 14444 PWs) bands (ev): -41.2891 -41.2891 -41.2767 -41.2767 -40.8278 -40.8278 -40.8238 -40.8238 -4.9674 -4.9674 -1.9316 -1.9316 1.5580 1.5580 2.5874 2.5874 2.8529 2.8529 3.9459 3.9459 4.2326 4.2326 4.2689 4.2689 4.5404 4.5404 5.0354 5.0354 5.6349 5.6349 6.6743 6.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1243-1.1893 ( 14445 PWs) bands (ev): -41.2890 -41.2890 -41.2767 -41.2767 -40.8273 -40.8273 -40.8243 -40.8243 -4.5894 -4.5894 -2.4181 -2.4181 1.2682 1.2682 1.9241 1.9241 3.0750 3.0750 3.5518 3.5518 4.0996 4.0996 4.6483 4.6483 5.0121 5.0121 5.1117 5.1117 6.0164 6.0164 6.6970 6.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1243-0.9117 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0391 -4.0391 -3.0305 -3.0305 1.2436 1.2436 1.4853 1.4853 2.8485 2.8485 3.3830 3.3830 4.2974 4.2974 4.5743 4.5743 5.0368 5.0368 5.4802 5.4802 6.1069 6.1069 6.4152 6.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.1243-0.6340 ( 14446 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2191 -4.2191 -2.7569 -2.7569 1.2420 1.2420 1.7400 1.7400 2.5264 2.5264 3.3803 3.3803 3.7311 3.7311 4.7916 4.7916 5.2824 5.2824 5.7241 5.7241 5.8309 5.8309 6.1605 6.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1840 0.1840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1267-0.4751 ( 14450 PWs) bands (ev): -41.2891 -41.2891 -41.2766 -41.2766 -40.8271 -40.8271 -40.8246 -40.8246 -4.5328 -4.5328 -2.4090 -2.4090 1.1772 1.1772 2.2947 2.2947 2.6316 2.6316 3.1271 3.1271 4.2965 4.2965 4.4498 4.4498 4.6702 4.6702 5.6705 5.6705 6.0759 6.0759 6.2707 6.2707 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1267-0.1975 ( 14444 PWs) bands (ev): -41.2891 -41.2891 -41.2767 -41.2767 -40.8278 -40.8278 -40.8238 -40.8238 -4.9674 -4.9674 -1.9316 -1.9316 1.5580 1.5580 2.5874 2.5874 2.8529 2.8529 3.9459 3.9459 4.2326 4.2326 4.2689 4.2689 4.5404 4.5404 5.0354 5.0354 5.6349 5.6349 6.6743 6.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1267 0.0802 ( 14441 PWs) bands (ev): -41.2891 -41.2891 -41.2769 -41.2769 -40.8281 -40.8281 -40.8235 -40.8235 -5.0900 -5.0900 -1.9360 -1.9360 1.8494 1.8494 3.2302 3.2302 3.3511 3.3511 3.9302 3.9302 4.1067 4.1067 4.1178 4.1178 4.7149 4.7149 4.7677 4.7677 4.7700 4.7700 7.2585 7.2588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9845 0.9845 0.5669 0.5669 0.5257 0.5257 0.0000 0.0000 k = 0.3333 0.1267-1.3081 ( 14459 PWs) bands (ev): -41.2889 -41.2889 -41.2769 -41.2769 -40.8278 -40.8278 -40.8238 -40.8238 -4.8744 -4.8744 -2.1989 -2.1989 1.5105 1.5105 2.7386 2.7386 3.0031 3.0031 3.6814 3.6814 4.3048 4.3048 4.5588 4.5588 4.8637 4.8637 4.9361 4.9361 5.3563 5.3563 7.1405 7.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1267-1.0304 ( 14443 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8271 -40.8271 -40.8246 -40.8246 -4.3689 -4.3689 -2.7302 -2.7302 1.1049 1.1049 2.2304 2.2304 2.7157 2.7157 3.5574 3.5574 4.0620 4.0620 4.4976 4.4976 5.2812 5.2812 5.5575 5.5575 5.6587 5.6587 6.7240 6.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1267-0.7528 ( 14437 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8252 -40.8252 -4.0218 -4.0218 -3.0682 -3.0682 1.1132 1.1132 2.0688 2.0688 2.6026 2.6026 3.0973 3.0973 4.3269 4.3269 4.3572 4.3572 5.1139 5.1139 5.7532 5.7532 6.0118 6.0118 6.2198 6.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-1.1282 0.1188 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0473 -4.0473 -3.0130 -3.0130 1.1052 1.1052 1.6330 1.6330 2.8415 2.8415 3.5446 3.5446 3.7561 3.7561 4.8253 4.8253 5.2185 5.2185 5.5046 5.5046 6.1219 6.1219 6.2620 6.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1282 0.3964 ( 14445 PWs) bands (ev): -41.2890 -41.2890 -41.2767 -41.2767 -40.8273 -40.8273 -40.8243 -40.8243 -4.5894 -4.5894 -2.4181 -2.4181 1.2682 1.2682 1.9241 1.9241 3.0750 3.0750 3.5518 3.5518 4.0996 4.0996 4.6483 4.6483 5.0121 5.0121 5.1117 5.1117 6.0164 6.0164 6.6970 6.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1282 0.6741 ( 14459 PWs) bands (ev): -41.2889 -41.2889 -41.2769 -41.2769 -40.8278 -40.8278 -40.8238 -40.8238 -4.8744 -4.8744 -2.1989 -2.1989 1.5105 1.5105 2.7386 2.7386 3.0031 3.0031 3.6814 3.6814 4.3048 4.3048 4.5588 4.5588 4.8637 4.8637 4.9361 4.9361 5.3563 5.3563 7.1405 7.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1282-0.7142 ( 14454 PWs) bands (ev): -41.2889 -41.2889 -41.2770 -41.2770 -40.8278 -40.8278 -40.8238 -40.8238 -4.8410 -4.8410 -2.2830 -2.2830 1.4927 1.4927 2.8139 2.8139 2.9014 2.9014 4.0587 4.0587 4.1737 4.1737 4.2967 4.2967 4.8072 4.8072 5.1471 5.1471 5.4549 5.4549 7.0661 7.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0670 0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1282-0.4365 ( 14442 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8273 -40.8273 -40.8243 -40.8243 -4.4931 -4.4931 -2.6141 -2.6141 1.2138 1.2138 1.9511 1.9511 3.0972 3.0972 3.6660 3.6660 4.3542 4.3542 4.5877 4.5877 4.6275 4.6275 5.5978 5.5978 5.9537 5.9537 6.8266 6.8266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-1.1282-0.1589 ( 14432 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -3.9151 -3.9151 -3.1915 -3.1915 1.1065 1.1065 1.5600 1.5600 2.9336 2.9336 3.4648 3.4648 4.0591 4.0591 4.6895 4.6895 5.0942 5.0942 5.6522 5.6522 6.1201 6.1201 6.4102 6.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8772 0.0000 ( 14444 PWs) bands (ev): -41.2890 -41.2890 -41.2765 -41.2765 -40.8258 -40.8258 -40.8258 -40.8258 -3.7418 -3.7418 -3.3045 -3.3045 0.9903 0.9903 1.6536 1.6536 2.5572 2.5572 3.4013 3.4013 4.3221 4.3221 4.5666 4.5666 5.1984 5.1984 5.3174 5.3174 6.2162 6.2162 6.5558 6.5558 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8772 0.2777 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0391 -4.0391 -3.0305 -3.0305 1.2436 1.2436 1.4853 1.4853 2.8485 2.8485 3.3830 3.3830 4.2974 4.2974 4.5743 4.5743 5.0368 5.0368 5.4802 5.4802 6.1069 6.1069 6.4152 6.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8772 0.5553 ( 14443 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8271 -40.8271 -40.8246 -40.8246 -4.3689 -4.3689 -2.7302 -2.7302 1.1049 1.1049 2.2304 2.2304 2.7157 2.7157 3.5574 3.5574 4.0620 4.0620 4.4976 4.4976 5.2812 5.2812 5.5575 5.5575 5.6587 5.6587 6.7240 6.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8772-0.8330 ( 14442 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8273 -40.8273 -40.8243 -40.8243 -4.4931 -4.4931 -2.6141 -2.6141 1.2138 1.2138 1.9511 1.9511 3.0972 3.0972 3.6660 3.6660 4.3542 4.3542 4.5877 4.5877 4.6275 4.6275 5.5978 5.5978 5.9537 5.9537 6.8266 6.8266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.8772-0.5553 ( 14443 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8271 -40.8271 -40.8246 -40.8246 -4.3689 -4.3689 -2.7302 -2.7302 1.1049 1.1049 2.2304 2.2304 2.7157 2.7157 3.5574 3.5574 4.0620 4.0620 4.4976 4.4976 5.2812 5.2812 5.5575 5.5575 5.6587 5.6587 6.7240 6.7240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.8772-0.2777 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0391 -4.0391 -3.0305 -3.0305 1.2436 1.2436 1.4853 1.4853 2.8485 2.8485 3.3830 3.3830 4.2974 4.2974 4.5743 4.5743 5.0368 5.0368 5.4802 5.4802 6.1069 6.1069 6.4152 6.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6262-0.1188 ( 14456 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2844 -4.2844 -2.6520 -2.6520 1.3184 1.3184 2.0013 2.0013 2.1003 2.1003 3.3983 3.3983 3.7660 3.7660 5.0029 5.0029 5.1222 5.1222 5.3665 5.3665 5.9962 5.9962 6.1704 6.1704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6262 0.1589 ( 14446 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8251 -40.8251 -4.2191 -4.2191 -2.7569 -2.7569 1.2420 1.2420 1.7400 1.7400 2.5264 2.5264 3.3803 3.3803 3.7311 3.7311 4.7916 4.7916 5.2824 5.2824 5.7241 5.7241 5.8309 5.8309 6.1605 6.1605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1840 0.1840 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6262 0.4365 ( 14437 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8252 -40.8252 -4.0218 -4.0218 -3.0682 -3.0682 1.1132 1.1132 2.0688 2.0688 2.6026 2.6026 3.0973 3.0973 4.3269 4.3269 4.3572 4.3572 5.1140 5.1140 5.7532 5.7532 6.0118 6.0118 6.2198 6.2198 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6262-0.9517 ( 14432 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -3.9151 -3.9151 -3.1915 -3.1915 1.1065 1.1065 1.5600 1.5600 2.9336 2.9336 3.4648 3.4648 4.0591 4.0591 4.6895 4.6895 5.0942 5.0942 5.6522 5.6522 6.1201 6.1201 6.4102 6.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6262-0.6741 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0391 -4.0391 -3.0305 -3.0305 1.2436 1.2436 1.4853 1.4853 2.8485 2.8485 3.3830 3.3830 4.2974 4.2974 4.5743 4.5743 5.0368 5.0368 5.4802 5.4802 6.1069 6.1069 6.4152 6.4152 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6262-0.3964 ( 14439 PWs) bands (ev): -41.2891 -41.2891 -41.2764 -41.2764 -40.8265 -40.8265 -40.8252 -40.8252 -4.1986 -4.1986 -2.8176 -2.8176 1.4257 1.4257 1.9269 1.9269 2.2519 2.2519 3.3515 3.3515 4.0357 4.0357 4.8466 4.8466 4.8722 4.8722 5.2510 5.2510 5.9938 5.9938 6.2128 6.2128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0039 0.0039 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5629 0.3563 ( 14410 PWs) bands (ev): -41.2892 -41.2892 -41.2764 -41.2764 -40.8265 -40.8265 -40.8252 -40.8252 -4.2673 -4.2673 -2.7101 -2.7101 1.7681 1.7681 1.8392 1.8392 1.9226 1.9226 3.4647 3.4647 4.2184 4.2184 4.5054 4.5054 4.8944 4.8944 5.1778 5.1778 5.9895 5.9895 6.2044 6.2044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 0.5629 0.6340 ( 14445 PWs) bands (ev): -41.2891 -41.2891 -41.2765 -41.2765 -40.8265 -40.8265 -40.8251 -40.8251 -4.2146 -4.2146 -2.7691 -2.7691 1.3304 1.3304 1.6049 1.6049 2.5398 2.5398 3.3943 3.3943 4.1775 4.1775 4.5794 4.5794 5.1552 5.1552 5.2543 5.2543 6.1123 6.1123 6.4149 6.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5629 0.9117 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0473 -4.0473 -3.0130 -3.0130 1.1052 1.1052 1.6330 1.6330 2.8415 2.8415 3.5446 3.5446 3.7561 3.7561 4.8253 4.8253 5.2185 5.2185 5.5046 5.5046 6.1219 6.1219 6.2620 6.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.5629-0.4766 ( 14442 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8264 -40.8264 -40.8252 -40.8252 -3.8892 -3.8892 -3.2359 -3.2359 0.9924 0.9924 2.1543 2.1543 2.8002 2.8002 2.9200 2.9200 4.1173 4.1173 4.7856 4.7856 5.1631 5.1631 5.6399 5.6399 6.0070 6.0070 6.2221 6.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2594 0.2594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8139 0.2376 ( 14445 PWs) bands (ev): -41.2891 -41.2891 -41.2765 -41.2765 -40.8265 -40.8265 -40.8251 -40.8251 -4.2146 -4.2146 -2.7691 -2.7691 1.3304 1.3304 1.6049 1.6049 2.5398 2.5398 3.3943 3.3943 4.1774 4.1774 4.5794 4.5794 5.1552 5.1552 5.2543 5.2543 6.1123 6.1123 6.4149 6.4149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8139 0.5152 ( 14435 PWs) bands (ev): -41.2891 -41.2891 -41.2766 -41.2766 -40.8270 -40.8270 -40.8246 -40.8246 -4.5275 -4.5275 -2.4336 -2.4336 1.2742 1.2742 2.0952 2.0952 2.7326 2.7326 3.2832 3.2832 4.1871 4.1871 4.6180 4.6180 4.8617 4.8617 5.1288 5.1288 5.9482 5.9482 6.8447 6.8447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8139 0.7929 ( 14445 PWs) bands (ev): -41.2890 -41.2890 -41.2767 -41.2767 -40.8273 -40.8273 -40.8243 -40.8243 -4.5894 -4.5894 -2.4181 -2.4181 1.2682 1.2682 1.9241 1.9241 3.0750 3.0750 3.5518 3.5518 4.0996 4.0996 4.6483 4.6483 5.0121 5.0121 5.1117 5.1117 6.0164 6.0164 6.6970 6.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8139-0.5954 ( 14431 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8270 -40.8270 -40.8246 -40.8246 -4.3729 -4.3729 -2.7168 -2.7168 1.0533 1.0533 2.3480 2.3480 2.6250 2.6250 3.5029 3.5029 4.1965 4.1965 4.3851 4.3851 5.2592 5.2592 5.6152 5.6152 5.7102 5.7102 6.5781 6.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.8139-0.3177 ( 14432 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -3.9151 -3.9151 -3.1915 -3.1915 1.1065 1.1065 1.5600 1.5600 2.9336 2.9336 3.4648 3.4648 4.0591 4.0591 4.6895 4.6895 5.0942 5.0942 5.6522 5.6522 6.1201 6.1201 6.4102 6.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.8139-0.0401 ( 14412 PWs) bands (ev): -41.2890 -41.2890 -41.2765 -41.2765 -40.8258 -40.8258 -40.8258 -40.8258 -3.7418 -3.7418 -3.3045 -3.3045 0.9920 0.9920 1.6483 1.6483 2.5618 2.5618 3.4010 3.4010 4.4247 4.4247 4.5205 4.5205 4.8928 4.8928 5.6638 5.6638 6.1215 6.1215 6.5580 6.5580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000 1.0648 0.1188 ( 14430 PWs) bands (ev): -41.2890 -41.2890 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -4.0473 -4.0473 -3.0130 -3.0130 1.1052 1.1052 1.6330 1.6330 2.8415 2.8415 3.5446 3.5446 3.7561 3.7561 4.8253 4.8253 5.2185 5.2185 5.5046 5.5046 6.1219 6.1219 6.2620 6.2620 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0648 0.3964 ( 14445 PWs) bands (ev): -41.2890 -41.2890 -41.2767 -41.2767 -40.8273 -40.8273 -40.8243 -40.8243 -4.5894 -4.5894 -2.4181 -2.4181 1.2682 1.2682 1.9241 1.9241 3.0750 3.0750 3.5518 3.5518 4.0996 4.0996 4.6483 4.6483 5.0121 5.0121 5.1117 5.1117 6.0164 6.0164 6.6970 6.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0648 0.6741 ( 14459 PWs) bands (ev): -41.2889 -41.2889 -41.2769 -41.2769 -40.8278 -40.8278 -40.8238 -40.8238 -4.8744 -4.8744 -2.1989 -2.1989 1.5105 1.5105 2.7386 2.7386 3.0031 3.0031 3.6814 3.6814 4.3048 4.3048 4.5588 4.5588 4.8637 4.8637 4.9361 4.9361 5.3563 5.3563 7.1405 7.1405 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0648-0.7142 ( 14454 PWs) bands (ev): -41.2889 -41.2889 -41.2770 -41.2770 -40.8278 -40.8278 -40.8238 -40.8238 -4.8410 -4.8410 -2.2830 -2.2830 1.4927 1.4927 2.8139 2.8139 2.9014 2.9014 4.0587 4.0587 4.1737 4.1737 4.2967 4.2967 4.8072 4.8072 5.1471 5.1471 5.4549 5.4549 7.0661 7.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0670 0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0648-0.4365 ( 14442 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8273 -40.8273 -40.8243 -40.8243 -4.4931 -4.4931 -2.6141 -2.6141 1.2138 1.2138 1.9511 1.9511 3.0972 3.0972 3.6660 3.6660 4.3542 4.3542 4.5877 4.5877 4.6275 4.6275 5.5978 5.5978 5.9537 5.9537 6.8266 6.8266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 1.0648-0.1589 ( 14432 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8265 -40.8265 -40.8251 -40.8251 -3.9151 -3.9151 -3.1915 -3.1915 1.1065 1.1065 1.5600 1.5600 2.9336 2.9336 3.4648 3.4648 4.0591 4.0591 4.6895 4.6895 5.0942 5.0942 5.6522 5.6522 6.1201 6.1201 6.4102 6.4102 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1900 0.7127 ( 14442 PWs) bands (ev): -41.2889 -41.2889 -41.2766 -41.2766 -40.8264 -40.8264 -40.8252 -40.8252 -3.8892 -3.8892 -3.2359 -3.2359 0.9924 0.9924 2.1543 2.1543 2.8002 2.8002 2.9200 2.9200 4.1173 4.1173 4.7856 4.7856 5.1631 5.1631 5.6399 5.6399 6.0070 6.0070 6.2221 6.2221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2594 0.2594 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1900 0.9903 ( 14431 PWs) bands (ev): -41.2889 -41.2889 -41.2768 -41.2768 -40.8270 -40.8270 -40.8246 -40.8246 -4.3729 -4.3729 -2.7168 -2.7168 1.0533 1.0533 2.3480 2.3480 2.6250 2.6250 3.5029 3.5029 4.1965 4.1965 4.3851 4.3851 5.2592 5.2592 5.6152 5.6152 5.7102 5.7102 6.5781 6.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.1900 1.2680 ( 14454 PWs) bands (ev): -41.2889 -41.2889 -41.2770 -41.2770 -40.8278 -40.8278 -40.8238 -40.8238 -4.8410 -4.8410 -2.2830 -2.2830 1.4927 1.4927 2.8139 2.8139 2.9014 2.9014 4.0587 4.0587 4.1737 4.1737 4.2967 4.2967 4.8072 4.8072 5.1471 5.1471 5.4549 5.4549 7.0661 7.0661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0670 0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.1900-0.1203 ( 14486 PWs) bands (ev): -41.2889 -41.2889 -41.2771 -41.2771 -40.8281 -40.8281 -40.8235 -40.8235 -5.0066 -5.0066 -2.1841 -2.1841 1.8253 1.8253 3.4658 3.4658 3.6079 3.6079 3.9261 3.9261 3.9720 3.9720 4.1004 4.1004 4.4763 4.4763 4.4876 4.4876 5.4199 5.4199 7.6192 7.6201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 4.7714 ev ! total energy = -92.75796204 Ry Harris-Foulkes estimate = -92.75796204 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.50946912 Ry hartree contribution = 15.92727816 Ry xc contribution = -34.29784903 Ry ewald contribution = -48.87771121 Ry smearing contrib. (-TS) = -0.00021083 Ry convergence has been achieved in 10 iterations Writing output data file Li4ZrGe2.save init_run : 21.08s CPU 21.28s WALL ( 1 calls) electrons : 316.72s CPU 318.57s WALL ( 1 calls) Called by init_run: wfcinit : 20.68s CPU 20.84s WALL ( 1 calls) potinit : 0.09s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 270.92s CPU 272.48s WALL ( 10 calls) sum_band : 45.34s CPU 45.58s WALL ( 10 calls) v_of_rho : 0.16s CPU 0.17s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.15s CPU 0.15s WALL ( 11 calls) newd : 0.18s CPU 0.20s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.97s CPU 0.92s WALL ( 2352 calls) cegterg : 264.83s CPU 265.93s WALL ( 1120 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.49s WALL ( 1120 calls) addusdens : 0.17s CPU 0.17s WALL ( 10 calls) Called by *egterg: h_psi : 248.39s CPU 249.28s WALL ( 5107 calls) s_psi : 2.60s CPU 2.70s WALL ( 5107 calls) g_psi : 0.31s CPU 0.33s WALL ( 3875 calls) cdiaghg : 15.87s CPU 16.16s WALL ( 4995 calls) cegterg:over : 4.51s CPU 4.49s WALL ( 3875 calls) cegterg:upda : 5.65s CPU 5.63s WALL ( 3875 calls) cegterg:last : 1.18s CPU 1.20s WALL ( 1123 calls) cdiaghg:chol : 0.95s CPU 1.04s WALL ( 4995 calls) cdiaghg:inve : 0.26s CPU 0.32s WALL ( 4995 calls) cdiaghg:para : 0.96s CPU 1.04s WALL ( 9990 calls) Called by h_psi: h_psi:vloc : 240.00s CPU 240.91s WALL ( 5107 calls) h_psi:vnl : 7.74s CPU 7.77s WALL ( 5107 calls) add_vuspsi : 3.12s CPU 3.08s WALL ( 5107 calls) General routines calbec : 6.04s CPU 6.12s WALL ( 6227 calls) fft : 0.16s CPU 0.19s WALL ( 205 calls) fftw : 264.05s CPU 265.13s WALL ( 498360 calls) Parallel routines fft_scatter : 52.62s CPU 52.32s WALL ( 498565 calls) PWSCF : 5m46.20s CPU 5m51.63s WALL This run was terminated on: 19: 7:32 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=