Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 21 6 807 623 105 Max 25 22 7 814 639 111 Sum 899 761 233 29225 22727 3873 bravais-lattice index = 14 lattice parameter (alat) = 7.8197 a.u. unit-cell volume = 475.3372 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.819686 celldm(2)= 0.782262 celldm(3)= 1.316820 celldm(4)= 0.262021 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.782262 0.000000 ) a(3) = ( 0.000000 0.345034 1.270813 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.278344 -0.347079 ) b(3) = ( 0.000000 0.000000 0.786898 ) PseudoPot. # 1 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. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Zr 4.00 91.22400 Zr( 1.00) Cu 11.00 63.54600 Cu( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 84 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.1573796), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.3147591), wk = 0.0083333 k( 4) = ( 0.0000000 0.1597930 -0.0433849), wk = 0.0083333 k( 5) = ( 0.0000000 0.1597930 0.1139947), wk = 0.0083333 k( 6) = ( 0.0000000 0.1597930 0.2713743), wk = 0.0083333 k( 7) = ( 0.0000000 0.1597930 -0.3581440), wk = 0.0083333 k( 8) = ( 0.0000000 0.1597930 -0.2007644), wk = 0.0083333 k( 9) = ( 0.0000000 0.3195860 -0.0867697), wk = 0.0083333 k( 10) = ( 0.0000000 0.3195860 0.0706099), wk = 0.0083333 k( 11) = ( 0.0000000 0.3195860 0.2279894), wk = 0.0083333 k( 12) = ( 0.0000000 0.3195860 -0.4015288), wk = 0.0083333 k( 13) = ( 0.0000000 0.3195860 -0.2441493), wk = 0.0083333 k( 14) = ( 0.0000000 0.4793791 -0.1301546), wk = 0.0083333 k( 15) = ( 0.0000000 0.4793791 0.0272250), wk = 0.0083333 k( 16) = ( 0.0000000 0.4793791 0.1846046), wk = 0.0083333 k( 17) = ( 0.0000000 0.4793791 -0.4449137), wk = 0.0083333 k( 18) = ( 0.0000000 0.4793791 -0.2875341), wk = 0.0083333 k( 19) = ( 0.0000000 -0.6391721 0.1735394), wk = 0.0041667 k( 20) = ( 0.0000000 -0.6391721 0.3309190), wk = 0.0083333 k( 21) = ( 0.0000000 -0.6391721 0.4882986), wk = 0.0083333 k( 22) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0083333 k( 23) = ( 0.1666667 -0.0000000 0.1573796), wk = 0.0166667 k( 24) = ( 0.1666667 -0.0000000 0.3147591), wk = 0.0166667 k( 25) = ( 0.1666667 0.1597930 -0.0433849), wk = 0.0166667 k( 26) = ( 0.1666667 0.1597930 0.1139947), wk = 0.0166667 k( 27) = ( 0.1666667 0.1597930 0.2713743), wk = 0.0166667 k( 28) = ( 0.1666667 0.1597930 -0.3581440), wk = 0.0166667 k( 29) = ( 0.1666667 0.1597930 -0.2007644), wk = 0.0166667 k( 30) = ( 0.1666667 0.3195860 -0.0867697), wk = 0.0166667 k( 31) = ( 0.1666667 0.3195860 0.0706099), wk = 0.0166667 k( 32) = ( 0.1666667 0.3195860 0.2279894), wk = 0.0166667 k( 33) = ( 0.1666667 0.3195860 -0.4015288), wk = 0.0166667 k( 34) = ( 0.1666667 0.3195860 -0.2441493), wk = 0.0166667 k( 35) = ( 0.1666667 0.4793791 -0.1301546), wk = 0.0166667 k( 36) = ( 0.1666667 0.4793791 0.0272250), wk = 0.0166667 k( 37) = ( 0.1666667 0.4793791 0.1846046), wk = 0.0166667 k( 38) = ( 0.1666667 0.4793791 -0.4449137), wk = 0.0166667 k( 39) = ( 0.1666667 0.4793791 -0.2875341), wk = 0.0166667 k( 40) = ( 0.1666667 -0.6391721 0.1735394), wk = 0.0083333 k( 41) = ( 0.1666667 -0.6391721 0.3309190), wk = 0.0166667 k( 42) = ( 0.1666667 -0.6391721 0.4882986), wk = 0.0166667 k( 43) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0083333 k( 44) = ( 0.3333333 -0.0000000 0.1573796), wk = 0.0166667 k( 45) = ( 0.3333333 -0.0000000 0.3147591), wk = 0.0166667 k( 46) = ( 0.3333333 0.1597930 -0.0433849), wk = 0.0166667 k( 47) = ( 0.3333333 0.1597930 0.1139947), wk = 0.0166667 k( 48) = ( 0.3333333 0.1597930 0.2713743), wk = 0.0166667 k( 49) = ( 0.3333333 0.1597930 -0.3581440), wk = 0.0166667 k( 50) = ( 0.3333333 0.1597930 -0.2007644), wk = 0.0166667 k( 51) = ( 0.3333333 0.3195860 -0.0867697), wk = 0.0166667 k( 52) = ( 0.3333333 0.3195860 0.0706099), wk = 0.0166667 k( 53) = ( 0.3333333 0.3195860 0.2279894), wk = 0.0166667 k( 54) = ( 0.3333333 0.3195860 -0.4015288), wk = 0.0166667 k( 55) = ( 0.3333333 0.3195860 -0.2441493), wk = 0.0166667 k( 56) = ( 0.3333333 0.4793791 -0.1301546), wk = 0.0166667 k( 57) = ( 0.3333333 0.4793791 0.0272250), wk = 0.0166667 k( 58) = ( 0.3333333 0.4793791 0.1846046), wk = 0.0166667 k( 59) = ( 0.3333333 0.4793791 -0.4449137), wk = 0.0166667 k( 60) = ( 0.3333333 0.4793791 -0.2875341), wk = 0.0166667 k( 61) = ( 0.3333333 -0.6391721 0.1735394), wk = 0.0083333 k( 62) = ( 0.3333333 -0.6391721 0.3309190), wk = 0.0166667 k( 63) = ( 0.3333333 -0.6391721 0.4882986), wk = 0.0166667 k( 64) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 65) = ( -0.5000000 0.0000000 0.1573796), wk = 0.0083333 k( 66) = ( -0.5000000 0.0000000 0.3147591), wk = 0.0083333 k( 67) = ( -0.5000000 0.1597930 -0.0433849), wk = 0.0083333 k( 68) = ( -0.5000000 0.1597930 0.1139947), wk = 0.0083333 k( 69) = ( -0.5000000 0.1597930 0.2713743), wk = 0.0083333 k( 70) = ( -0.5000000 0.1597930 -0.3581440), wk = 0.0083333 k( 71) = ( -0.5000000 0.1597930 -0.2007644), wk = 0.0083333 k( 72) = ( -0.5000000 0.3195860 -0.0867697), wk = 0.0083333 k( 73) = ( -0.5000000 0.3195860 0.0706099), wk = 0.0083333 k( 74) = ( -0.5000000 0.3195860 0.2279894), wk = 0.0083333 k( 75) = ( -0.5000000 0.3195860 -0.4015288), wk = 0.0083333 k( 76) = ( -0.5000000 0.3195860 -0.2441493), wk = 0.0083333 k( 77) = ( -0.5000000 0.4793791 -0.1301546), wk = 0.0083333 k( 78) = ( -0.5000000 0.4793791 0.0272250), wk = 0.0083333 k( 79) = ( -0.5000000 0.4793791 0.1846046), wk = 0.0083333 k( 80) = ( -0.5000000 0.4793791 -0.4449137), wk = 0.0083333 k( 81) = ( -0.5000000 0.4793791 -0.2875341), wk = 0.0083333 k( 82) = ( -0.5000000 -0.6391721 0.1735394), wk = 0.0041667 k( 83) = ( -0.5000000 -0.6391721 0.3309190), wk = 0.0083333 k( 84) = ( -0.5000000 -0.6391721 0.4882986), wk = 0.0083333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041667 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0083333 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0083333 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0083333 k( 7) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0083333 k( 9) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0083333 k( 10) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0083333 k( 11) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0083333 k( 12) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0083333 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0083333 k( 14) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0083333 k( 15) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0083333 k( 16) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0083333 k( 17) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0083333 k( 18) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0083333 k( 19) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0041667 k( 20) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 21) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 22) = ( 0.1666667 -0.0000000 0.0000000), wk = 0.0083333 k( 23) = ( 0.1666667 -0.0000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1666667 -0.0000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.1666667 0.1250000 -0.0000000), wk = 0.0166667 k( 26) = ( 0.1666667 0.1250000 0.2000000), wk = 0.0166667 k( 27) = ( 0.1666667 0.1250000 0.4000000), wk = 0.0166667 k( 28) = ( 0.1666667 0.1250000 -0.4000000), wk = 0.0166667 k( 29) = ( 0.1666667 0.1250000 -0.2000000), wk = 0.0166667 k( 30) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0166667 k( 31) = ( 0.1666667 0.2500000 0.2000000), wk = 0.0166667 k( 32) = ( 0.1666667 0.2500000 0.4000000), wk = 0.0166667 k( 33) = ( 0.1666667 0.2500000 -0.4000000), wk = 0.0166667 k( 34) = ( 0.1666667 0.2500000 -0.2000000), wk = 0.0166667 k( 35) = ( 0.1666667 0.3750000 0.0000000), wk = 0.0166667 k( 36) = ( 0.1666667 0.3750000 0.2000000), wk = 0.0166667 k( 37) = ( 0.1666667 0.3750000 0.4000000), wk = 0.0166667 k( 38) = ( 0.1666667 0.3750000 -0.4000000), wk = 0.0166667 k( 39) = ( 0.1666667 0.3750000 -0.2000000), wk = 0.0166667 k( 40) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0083333 k( 41) = ( 0.1666667 -0.5000000 0.2000000), wk = 0.0166667 k( 42) = ( 0.1666667 -0.5000000 0.4000000), wk = 0.0166667 k( 43) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0083333 k( 44) = ( 0.3333333 -0.0000000 0.2000000), wk = 0.0166667 k( 45) = ( 0.3333333 -0.0000000 0.4000000), wk = 0.0166667 k( 46) = ( 0.3333333 0.1250000 -0.0000000), wk = 0.0166667 k( 47) = ( 0.3333333 0.1250000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3333333 0.1250000 0.4000000), wk = 0.0166667 k( 49) = ( 0.3333333 0.1250000 -0.4000000), wk = 0.0166667 k( 50) = ( 0.3333333 0.1250000 -0.2000000), wk = 0.0166667 k( 51) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0166667 k( 52) = ( 0.3333333 0.2500000 0.2000000), wk = 0.0166667 k( 53) = ( 0.3333333 0.2500000 0.4000000), wk = 0.0166667 k( 54) = ( 0.3333333 0.2500000 -0.4000000), wk = 0.0166667 k( 55) = ( 0.3333333 0.2500000 -0.2000000), wk = 0.0166667 k( 56) = ( 0.3333333 0.3750000 -0.0000000), wk = 0.0166667 k( 57) = ( 0.3333333 0.3750000 0.2000000), wk = 0.0166667 k( 58) = ( 0.3333333 0.3750000 0.4000000), wk = 0.0166667 k( 59) = ( 0.3333333 0.3750000 -0.4000000), wk = 0.0166667 k( 60) = ( 0.3333333 0.3750000 -0.2000000), wk = 0.0166667 k( 61) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0083333 k( 62) = ( 0.3333333 -0.5000000 0.2000000), wk = 0.0166667 k( 63) = ( 0.3333333 -0.5000000 0.4000000), wk = 0.0166667 k( 64) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0041667 k( 65) = ( -0.5000000 -0.0000000 0.2000000), wk = 0.0083333 k( 66) = ( -0.5000000 -0.0000000 0.4000000), wk = 0.0083333 k( 67) = ( -0.5000000 0.1250000 0.0000000), wk = 0.0083333 k( 68) = ( -0.5000000 0.1250000 0.2000000), wk = 0.0083333 k( 69) = ( -0.5000000 0.1250000 0.4000000), wk = 0.0083333 k( 70) = ( -0.5000000 0.1250000 -0.4000000), wk = 0.0083333 k( 71) = ( -0.5000000 0.1250000 -0.2000000), wk = 0.0083333 k( 72) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0083333 k( 73) = ( -0.5000000 0.2500000 0.2000000), wk = 0.0083333 k( 74) = ( -0.5000000 0.2500000 0.4000000), wk = 0.0083333 k( 75) = ( -0.5000000 0.2500000 -0.4000000), wk = 0.0083333 k( 76) = ( -0.5000000 0.2500000 -0.2000000), wk = 0.0083333 k( 77) = ( -0.5000000 0.3750000 0.0000000), wk = 0.0083333 k( 78) = ( -0.5000000 0.3750000 0.2000000), wk = 0.0083333 k( 79) = ( -0.5000000 0.3750000 0.4000000), wk = 0.0083333 k( 80) = ( -0.5000000 0.3750000 -0.4000000), wk = 0.0083333 k( 81) = ( -0.5000000 0.3750000 -0.2000000), wk = 0.0083333 k( 82) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 83) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 84) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 29225 G-vectors FFT dimensions: ( 40, 30, 54) Smooth grid: 22727 G-vectors FFT dimensions: ( 36, 27, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 168, 38) NL pseudopotentials 0.13 Mb ( 84, 100) Each V/rho on FFT grid 0.04 Mb ( 2400) Each G-vector array 0.01 Mb ( 811) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 168, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.12 Mb ( 100, 2, 38) Arrays for rho mixing 0.29 Mb ( 2400, 8) Initial potential from superposition of free atoms starting charge 29.99521, renormalised to 30.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 25.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 7.6 secs total energy = -264.78488599 Ry Harris-Foulkes estimate = -265.16859259 Ry estimated scf accuracy < 0.46462496 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.4 total cpu time spent up to now is 13.8 secs total energy = -264.75022253 Ry Harris-Foulkes estimate = -265.83991062 Ry estimated scf accuracy < 3.40414596 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 3.0 total cpu time spent up to now is 19.2 secs total energy = -265.08986026 Ry Harris-Foulkes estimate = -265.11589896 Ry estimated scf accuracy < 0.08877387 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-04, avg # of iterations = 3.0 total cpu time spent up to now is 23.8 secs total energy = -265.10584821 Ry Harris-Foulkes estimate = -265.11041721 Ry estimated scf accuracy < 0.01075337 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 4.2 total cpu time spent up to now is 30.8 secs total energy = -265.11023180 Ry Harris-Foulkes estimate = -265.11385777 Ry estimated scf accuracy < 0.01943576 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-05, avg # of iterations = 1.0 total cpu time spent up to now is 34.2 secs total energy = -265.11076952 Ry Harris-Foulkes estimate = -265.11131369 Ry estimated scf accuracy < 0.00197025 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-06, avg # of iterations = 3.5 total cpu time spent up to now is 39.3 secs total energy = -265.11125302 Ry Harris-Foulkes estimate = -265.11138890 Ry estimated scf accuracy < 0.00027982 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-07, avg # of iterations = 2.5 total cpu time spent up to now is 44.2 secs total energy = -265.11128855 Ry Harris-Foulkes estimate = -265.11132902 Ry estimated scf accuracy < 0.00019732 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-07, avg # of iterations = 1.0 total cpu time spent up to now is 47.5 secs total energy = -265.11129670 Ry Harris-Foulkes estimate = -265.11130297 Ry estimated scf accuracy < 0.00001847 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-08, avg # of iterations = 4.0 total cpu time spent up to now is 53.4 secs total energy = -265.11130495 Ry Harris-Foulkes estimate = -265.11130624 Ry estimated scf accuracy < 0.00000511 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-08, avg # of iterations = 1.2 total cpu time spent up to now is 56.8 secs total energy = -265.11130524 Ry Harris-Foulkes estimate = -265.11130543 Ry estimated scf accuracy < 0.00000032 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 4.1 total cpu time spent up to now is 63.5 secs total energy = -265.11130545 Ry Harris-Foulkes estimate = -265.11130555 Ry estimated scf accuracy < 0.00000037 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-09, avg # of iterations = 1.8 total cpu time spent up to now is 67.2 secs total energy = -265.11130548 Ry Harris-Foulkes estimate = -265.11130548 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-11, avg # of iterations = 4.1 total cpu time spent up to now is 73.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2833 PWs) bands (ev): 2.3981 2.3981 5.4036 5.4036 5.7240 5.7240 5.7313 5.7313 5.7906 5.7906 6.1971 6.1971 6.5643 6.5643 6.6650 6.6650 6.7261 6.7261 6.8695 6.8695 6.8834 6.8834 6.9245 6.9245 8.8811 8.8811 9.1322 9.1322 9.5305 9.5305 10.3696 10.3696 12.0501 12.0501 12.1171 12.1171 12.2016 12.2016 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1574 ( 2833 PWs) bands (ev): 2.6472 2.6472 5.4831 5.4831 5.5180 5.5180 5.6820 5.6820 5.8388 5.8388 6.1792 6.1792 6.4828 6.4828 6.6189 6.6189 6.7288 6.7288 6.8037 6.8037 6.8981 6.8981 6.9152 6.9152 8.6957 8.6957 9.1490 9.1490 9.5680 9.5680 10.4204 10.4204 11.2157 11.2157 11.9010 11.9010 12.4953 12.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3148 ( 2827 PWs) bands (ev): 3.2579 3.2579 4.8293 4.8293 5.5560 5.5560 5.7249 5.7249 5.9278 5.9278 6.1483 6.1483 6.3643 6.3643 6.5542 6.5542 6.7134 6.7134 6.7735 6.7735 6.8908 6.8908 6.8941 6.8941 8.5289 8.5289 9.1639 9.1639 9.6593 9.6593 10.4366 10.4366 10.4953 10.4953 11.8320 11.8320 12.0320 12.0320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9877 0.9877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1598-0.0434 ( 2835 PWs) bands (ev): 2.6834 2.6834 5.5143 5.5143 5.7516 5.7516 5.7927 5.7927 5.8503 5.8503 6.1875 6.1875 6.4673 6.4673 6.6607 6.6607 6.7035 6.7035 6.8114 6.8114 6.9044 6.9044 7.0194 7.0194 8.8088 8.8088 9.2451 9.2451 9.7018 9.7018 10.4362 10.4362 10.9889 10.9889 11.8032 11.8032 11.8569 11.8569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7777 0.7777 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1598 0.1140 ( 2832 PWs) bands (ev): 2.7926 2.7926 5.5523 5.5523 5.7314 5.7314 5.7764 5.7764 5.8075 5.8075 6.1787 6.1787 6.4348 6.4348 6.6411 6.6411 6.7008 6.7008 6.7996 6.7996 6.8989 6.8989 6.9818 6.9818 8.7591 8.7591 9.2777 9.2777 9.7470 9.7470 10.4334 10.4334 10.7802 10.7802 11.8566 11.8566 11.9601 11.9601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1122 0.1122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1598 0.2714 ( 2827 PWs) bands (ev): 3.3100 3.3100 5.2290 5.2290 5.6738 5.6738 5.7086 5.7086 5.8797 5.8797 6.1451 6.1451 6.3260 6.3260 6.5368 6.5368 6.6967 6.6967 6.7877 6.7877 6.8735 6.8735 6.9490 6.9490 8.7582 8.7582 9.3047 9.3047 9.5667 9.5667 10.4268 10.4268 10.5852 10.5852 11.6119 11.6119 12.2782 12.2782 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598-0.3581 ( 2836 PWs) bands (ev): 3.5923 3.5923 4.9188 4.9188 5.6409 5.6409 5.7507 5.7507 5.9152 5.9152 6.1326 6.1326 6.3032 6.3032 6.5007 6.5007 6.6981 6.6981 6.7915 6.7915 6.8699 6.8699 6.9517 6.9517 8.7868 8.7868 9.2942 9.2942 9.3935 9.3935 10.4486 10.4486 10.6549 10.6549 11.6044 11.6044 11.9762 11.9762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598-0.2008 ( 2821 PWs) bands (ev): 3.0405 3.0405 5.4968 5.4968 5.6338 5.6338 5.7264 5.7264 5.8410 5.8410 6.1615 6.1615 6.3734 6.3734 6.5543 6.5543 6.7079 6.7079 6.8057 6.8057 6.8955 6.8955 6.9762 6.9762 8.7846 8.7846 9.2660 9.2660 9.5282 9.5282 10.6006 10.6006 10.6357 10.6357 11.6253 11.6253 12.4213 12.4213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196-0.0868 ( 2829 PWs) bands (ev): 3.4662 3.4662 5.6571 5.6571 5.7315 5.7315 5.8734 5.8734 6.0982 6.0982 6.1499 6.1499 6.2623 6.2623 6.6042 6.6042 6.6855 6.6855 6.8044 6.8044 6.8771 6.8771 7.3404 7.3404 8.5918 8.5918 9.4446 9.4446 9.5783 9.5783 10.2336 10.2336 10.7768 10.7768 11.3000 11.3000 11.5181 11.5181 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196 0.0706 ( 2850 PWs) bands (ev): 3.4482 3.4482 5.6525 5.6525 5.7220 5.7220 5.8937 5.8937 6.1072 6.1072 6.1609 6.1609 6.2653 6.2653 6.5970 6.5970 6.7114 6.7114 6.7920 6.7920 6.8705 6.8705 7.3316 7.3316 8.4653 8.4653 9.4805 9.4805 9.7587 9.7587 10.3222 10.3222 10.7235 10.7235 10.9476 10.9476 11.6403 11.6403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0508 0.0508 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3196 0.2280 ( 2830 PWs) bands (ev): 3.7884 3.7884 5.6778 5.6778 5.7137 5.7137 5.7980 5.7980 5.9906 5.9906 6.0923 6.0923 6.1904 6.1904 6.5737 6.5737 6.6778 6.6778 6.8264 6.8264 6.8932 6.8932 7.1605 7.1605 9.0062 9.0062 9.2217 9.2217 9.5195 9.5195 10.3279 10.3279 10.6046 10.6046 11.4896 11.4896 11.8028 11.8028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196-0.4015 ( 2836 PWs) bands (ev): 4.1194 4.1194 5.4426 5.4426 5.7279 5.7279 5.8499 5.8499 5.8884 5.8884 6.0544 6.0544 6.1668 6.1668 6.5637 6.5637 6.6712 6.6712 6.8463 6.8463 6.9100 6.9100 7.0872 7.0872 8.8757 8.8757 9.3839 9.3839 9.4999 9.4999 10.4202 10.4202 10.7893 10.7893 11.0869 11.0869 12.0929 12.0929 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196-0.2441 ( 2838 PWs) bands (ev): 3.8284 3.8284 5.6401 5.6401 5.7188 5.7188 5.8161 5.8161 5.9650 5.9650 6.0850 6.0850 6.1887 6.1887 6.5856 6.5856 6.6563 6.6563 6.8339 6.8339 6.9015 6.9015 7.1948 7.1948 9.0285 9.0285 9.1683 9.1683 9.4346 9.4346 10.3499 10.3499 10.8280 10.8280 11.2040 11.2040 12.1332 12.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4794-0.1302 ( 2851 PWs) bands (ev): 4.4435 4.4435 5.6590 5.6590 5.7451 5.7451 5.9388 5.9388 6.0187 6.0187 6.0974 6.0974 6.2980 6.2980 6.4891 6.4891 6.7820 6.7820 6.8180 6.8180 6.9998 6.9998 7.6929 7.6929 8.5348 8.5348 8.8076 8.8076 9.2852 9.2852 10.1542 10.1542 10.8588 10.8588 11.0823 11.0823 11.6928 11.6928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4794 0.0272 ( 2843 PWs) bands (ev): 4.3802 4.3802 5.6558 5.6558 5.7142 5.7142 6.0088 6.0088 6.0384 6.0384 6.1187 6.1187 6.2642 6.2642 6.4714 6.4714 6.7783 6.7783 6.8443 6.8443 6.9894 6.9894 7.8549 7.8549 8.0266 8.0266 8.9592 8.9592 9.3591 9.3591 10.3256 10.3256 10.9092 10.9092 11.1400 11.1400 11.7371 11.7371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4794 0.1846 ( 2839 PWs) bands (ev): 4.4970 4.4970 5.6339 5.6339 5.7573 5.7573 5.9202 5.9202 5.9916 5.9916 6.0921 6.0921 6.3131 6.3131 6.4556 6.4556 6.7829 6.7829 6.8563 6.8563 6.9934 6.9934 7.6428 7.6428 8.6259 8.6259 8.7988 8.7988 9.4552 9.4552 10.1780 10.1780 10.5949 10.5949 11.2447 11.2447 11.7657 11.7657 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4794-0.4449 ( 2851 PWs) bands (ev): 4.6367 4.6367 5.5957 5.5957 5.8192 5.8192 5.9133 5.9133 5.9549 5.9549 6.0731 6.0731 6.2890 6.2890 6.4408 6.4408 6.7888 6.7888 6.9207 6.9207 6.9826 6.9826 7.6599 7.6599 8.5460 8.5460 8.7150 8.7150 9.8735 9.8735 10.2119 10.2119 10.4084 10.4084 10.9248 10.9248 11.8695 11.8695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4794-0.2875 ( 2862 PWs) bands (ev): 4.6024 4.6024 5.6102 5.6102 5.8124 5.8124 5.9041 5.9041 5.9857 5.9857 6.0737 6.0737 6.2792 6.2792 6.4640 6.4640 6.7864 6.7864 6.8762 6.8762 7.0025 7.0025 7.6944 7.6944 8.5489 8.5489 8.6850 8.6850 9.7851 9.7851 10.1952 10.1952 10.4012 10.4012 10.9037 10.9037 12.0315 12.0315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6392 0.1735 ( 2846 PWs) bands (ev): 4.8809 4.8809 5.6233 5.6233 5.7827 5.7827 5.9304 5.9304 5.9679 5.9679 6.1132 6.1132 6.4329 6.4329 6.6035 6.6035 6.7453 6.7453 6.8514 6.8514 7.1673 7.1673 7.4786 7.4786 8.4619 8.4619 8.5300 8.5300 9.8405 9.8405 9.9341 9.9341 10.0520 10.0520 10.8198 10.8198 12.3108 12.3108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.6392 0.3309 ( 2847 PWs) bands (ev): 4.8669 4.8669 5.6130 5.6130 5.7799 5.7799 5.9284 5.9284 5.9967 5.9967 6.1785 6.1785 6.4097 6.4097 6.4435 6.4435 6.7522 6.7522 7.0163 7.0163 7.1152 7.1152 7.5155 7.5155 8.4759 8.4759 8.5241 8.5241 9.3093 9.3093 10.1248 10.1248 10.4992 10.4992 11.2762 11.2762 12.0230 12.0230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.6392 0.4883 ( 2837 PWs) bands (ev): 4.8622 4.8622 5.5915 5.5915 5.7828 5.7828 5.9041 5.9041 5.9893 5.9893 6.1024 6.1024 6.3894 6.3894 6.6254 6.6254 6.7484 6.7484 6.9593 6.9593 7.1548 7.1548 7.4908 7.4908 8.5340 8.5340 8.5736 8.5736 9.4878 9.4878 10.0814 10.0814 10.3299 10.3299 11.0220 11.0220 12.2771 12.2771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.0000-0.0000 ( 2831 PWs) bands (ev): 2.6965 2.6965 5.4053 5.4053 5.4602 5.4602 5.8071 5.8071 6.1332 6.1332 6.2372 6.2372 6.4100 6.4100 6.4790 6.4790 6.7647 6.7647 6.9057 6.9057 6.9556 6.9556 7.1187 7.1187 8.7607 8.7607 9.1148 9.1148 9.4784 9.4784 10.2320 10.2320 11.4797 11.4797 11.6405 11.6405 11.9937 11.9937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1574 ( 2830 PWs) bands (ev): 2.9340 2.9340 5.3604 5.3604 5.5675 5.5675 5.7548 5.7548 6.0938 6.0938 6.2234 6.2234 6.3717 6.3717 6.4636 6.4636 6.7413 6.7413 6.8893 6.8893 6.9148 6.9148 6.9850 6.9850 8.4844 8.4844 9.2153 9.2153 9.3444 9.3444 10.3171 10.3171 11.2842 11.2842 11.6360 11.6360 12.1784 12.1784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3148 ( 2824 PWs) bands (ev): 3.5038 3.5038 4.9938 4.9938 5.6545 5.6545 5.7962 5.7962 6.0328 6.0328 6.1897 6.1897 6.3098 6.3098 6.4483 6.4483 6.6399 6.6399 6.7177 6.7177 6.8917 6.8917 6.9322 6.9322 8.4406 8.4406 8.9239 8.9239 9.2935 9.2935 10.5347 10.5347 10.8572 10.8572 11.9285 11.9285 12.1390 12.1390 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598-0.0434 ( 2837 PWs) bands (ev): 2.9663 2.9663 5.5098 5.5098 5.5832 5.5832 5.8646 5.8646 6.1047 6.1047 6.2038 6.2038 6.3676 6.3676 6.4892 6.4892 6.7396 6.7396 6.8575 6.8575 6.9521 6.9521 7.2138 7.2138 8.8424 8.8424 9.0741 9.0741 9.5141 9.5141 10.2902 10.2902 10.8217 10.8217 11.2439 11.2439 12.0829 12.0829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598 0.1140 ( 2833 PWs) bands (ev): 3.0697 3.0697 5.5032 5.5032 5.6307 5.6307 5.8430 5.8430 6.0782 6.0782 6.1941 6.1941 6.3488 6.3488 6.4900 6.4900 6.7307 6.7307 6.8514 6.8514 6.9403 6.9403 7.1370 7.1370 8.6341 8.6341 9.2559 9.2559 9.4747 9.4747 10.2989 10.2989 10.7779 10.7779 11.2514 11.2514 12.1126 12.1126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598 0.2714 ( 2827 PWs) bands (ev): 3.5588 3.5588 5.3069 5.3069 5.7584 5.7584 5.7855 5.7855 5.9748 5.9748 6.1731 6.1731 6.3186 6.3186 6.4734 6.4734 6.6925 6.6925 6.7776 6.7776 6.8526 6.8526 6.9694 6.9694 8.5032 8.5032 9.0907 9.0907 9.3998 9.3998 10.4030 10.4030 10.9162 10.9162 11.6169 11.6169 11.9013 11.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598-0.3581 ( 2822 PWs) bands (ev): 3.8200 3.8200 5.0925 5.0925 5.7316 5.7316 5.8190 5.8190 5.9768 5.9768 6.1715 6.1715 6.3119 6.3119 6.4766 6.4766 6.6362 6.6362 6.7412 6.7412 6.8373 6.8373 6.9694 6.9694 8.6176 8.6176 8.8083 8.8083 9.3933 9.3933 10.5300 10.5300 10.9557 10.9557 11.5880 11.5880 11.8634 11.8634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598-0.2008 ( 2838 PWs) bands (ev): 3.3077 3.3077 5.4445 5.4445 5.7063 5.7063 5.7953 5.7953 6.0010 6.0010 6.1912 6.1912 6.3508 6.3508 6.4604 6.4604 6.7057 6.7057 6.8246 6.8246 6.9273 6.9273 7.0329 7.0329 8.4966 8.4966 9.2460 9.2460 9.3203 9.3203 10.3877 10.3877 11.0393 11.0393 11.5728 11.5728 11.7598 11.7598 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196-0.0868 ( 2844 PWs) bands (ev): 3.6916 3.6916 5.6539 5.6539 5.8040 5.8040 5.9127 5.9127 6.0559 6.0559 6.1922 6.1922 6.3489 6.3489 6.5397 6.5397 6.7128 6.7128 6.7956 6.7956 6.9373 6.9373 7.3470 7.3470 8.5948 8.5948 9.3515 9.3515 9.4481 9.4481 9.9891 9.9891 10.6629 10.6629 10.7760 10.7760 12.0893 12.0893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196 0.0706 ( 2839 PWs) bands (ev): 3.6705 3.6705 5.6495 5.6495 5.8008 5.8008 5.9442 5.9442 6.0558 6.0558 6.1872 6.1872 6.3419 6.3419 6.5467 6.5467 6.7166 6.7166 6.7944 6.7944 6.9344 6.9344 7.3385 7.3385 8.5556 8.5556 9.3713 9.3713 9.4761 9.4761 10.1473 10.1473 10.5384 10.5384 10.6404 10.6404 12.1752 12.1752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196 0.2280 ( 2833 PWs) bands (ev): 3.9977 3.9977 5.6946 5.6946 5.7218 5.7218 5.8765 5.8765 6.0061 6.0061 6.1489 6.1489 6.3171 6.3171 6.5676 6.5676 6.6907 6.6907 6.7728 6.7728 6.9321 6.9321 7.1778 7.1778 8.5901 8.5901 9.3204 9.3204 9.5594 9.5594 9.9161 9.9161 10.6848 10.6848 11.0114 11.0114 12.1344 12.1344 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196-0.4015 ( 2826 PWs) bands (ev): 4.3216 4.3216 5.4935 5.4935 5.7472 5.7472 5.8967 5.8967 5.9570 5.9570 6.1128 6.1128 6.3263 6.3263 6.5878 6.5878 6.6879 6.6879 6.7208 6.7208 6.9545 6.9545 7.0647 7.0647 8.5172 8.5172 9.1655 9.1655 9.5636 9.5636 10.1620 10.1620 10.7401 10.7401 11.3877 11.3877 11.7581 11.7581 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196-0.2441 ( 2835 PWs) bands (ev): 4.0449 4.0449 5.6643 5.6643 5.7135 5.7135 5.8955 5.8955 5.9863 5.9863 6.1409 6.1409 6.3386 6.3386 6.5704 6.5704 6.6728 6.6728 6.7684 6.7684 6.9455 6.9455 7.2023 7.2023 8.5349 8.5349 9.2457 9.2457 9.5085 9.5085 10.0176 10.0176 10.7680 10.7680 11.1831 11.1831 11.9893 11.9893 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4794-0.1302 ( 2844 PWs) bands (ev): 4.5456 4.5456 5.6811 5.6811 5.7896 5.7896 5.9236 5.9236 6.0072 6.0072 6.2575 6.2575 6.3835 6.3835 6.5575 6.5575 6.8076 6.8076 6.8830 6.8830 6.9947 6.9947 7.5145 7.5145 8.3231 8.3231 8.8743 8.8743 9.4065 9.4065 9.9246 9.9246 10.5869 10.5869 10.6351 10.6351 12.3808 12.3808 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4794 0.0272 ( 2845 PWs) bands (ev): 4.4673 4.4673 5.7097 5.7097 5.7559 5.7559 5.9991 5.9991 6.0480 6.0480 6.1783 6.1783 6.3879 6.3879 6.5507 6.5507 6.8323 6.8323 6.9119 6.9119 6.9856 6.9856 7.5946 7.5946 7.9866 7.9866 8.8165 8.8165 9.6901 9.6901 10.0184 10.0184 10.5764 10.5764 10.7165 10.7165 12.3086 12.3086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8923 0.8923 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4794 0.1846 ( 2834 PWs) bands (ev): 4.5917 4.5917 5.6644 5.6644 5.7728 5.7728 5.9222 5.9222 5.9780 5.9780 6.2721 6.2721 6.3804 6.3804 6.5397 6.5397 6.8043 6.8043 6.8951 6.8951 6.9931 6.9931 7.4759 7.4759 8.4317 8.4317 8.9430 8.9430 9.5415 9.5415 9.8342 9.8342 10.4403 10.4403 10.7263 10.7263 12.3545 12.3546 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4794-0.4449 ( 2837 PWs) bands (ev): 4.7551 4.7551 5.5873 5.5873 5.8138 5.8138 5.9109 5.9109 5.9610 5.9610 6.2747 6.2747 6.4034 6.4034 6.5393 6.5393 6.7498 6.7498 6.9007 6.9007 7.0066 7.0066 7.4272 7.4272 8.6692 8.6692 8.7288 8.7288 9.6872 9.6872 9.9458 9.9458 10.1627 10.1627 10.9888 10.9888 11.6817 11.6817 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9111 0.9111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4794-0.2875 ( 2843 PWs) bands (ev): 4.7249 4.7249 5.5952 5.5952 5.8265 5.8265 5.9146 5.9146 5.9666 5.9666 6.2704 6.2704 6.4003 6.4003 6.5543 6.5543 6.7474 6.7474 6.8913 6.8913 7.0099 7.0099 7.4549 7.4549 8.6344 8.6344 8.6755 8.6755 9.6213 9.6213 9.9660 9.9660 10.2397 10.2397 10.8177 10.8177 11.9106 11.9106 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6392 0.1735 ( 2850 PWs) bands (ev): 4.9010 4.9010 5.6891 5.6891 5.7369 5.7369 5.9230 5.9230 5.9960 5.9960 6.3163 6.3163 6.4364 6.4364 6.5437 6.5437 6.8589 6.8589 6.9113 6.9113 7.3223 7.3223 7.4825 7.4825 8.2009 8.2009 8.4933 8.4933 9.4207 9.4207 10.0757 10.0757 10.2446 10.2446 10.3738 10.3738 12.6205 12.6205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6392 0.3309 ( 2850 PWs) bands (ev): 4.8825 4.8825 5.6284 5.6284 5.7929 5.7929 5.9357 5.9357 6.0326 6.0326 6.3306 6.3306 6.4112 6.4112 6.5325 6.5325 6.8315 6.8315 6.9670 6.9670 7.3135 7.3135 7.5346 7.5346 7.8719 7.8719 8.7294 8.7294 9.4885 9.4885 9.9147 9.9147 10.3070 10.3070 10.8420 10.8420 12.0083 12.0083 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667-0.6392 0.4883 ( 2838 PWs) bands (ev): 4.8824 4.8824 5.6416 5.6416 5.7432 5.7432 5.9092 5.9092 6.0144 6.0144 6.3028 6.3028 6.4612 6.4612 6.5268 6.5268 6.8460 6.8460 6.9396 6.9396 7.3459 7.3459 7.5007 7.5007 8.0824 8.0824 8.7334 8.7334 9.6323 9.6323 9.8406 9.8406 10.1985 10.1985 10.6523 10.6523 12.2263 12.2263 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2836 PWs) bands (ev): 3.5298 3.5298 5.2145 5.2145 5.5056 5.5056 5.8615 5.8615 6.0279 6.0279 6.2349 6.2349 6.3658 6.3658 6.4192 6.4192 6.7656 6.7656 6.9071 6.9071 6.9847 6.9847 7.5257 7.5257 8.0687 8.0687 9.4364 9.4364 9.5468 9.5468 9.8656 9.8656 11.0237 11.0237 11.4413 11.4413 11.5920 11.5920 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.0000 0.1574 ( 2829 PWs) bands (ev): 3.7312 3.7312 5.2757 5.2757 5.6022 5.6022 5.8682 5.8682 6.0209 6.0209 6.2290 6.2290 6.3530 6.3530 6.3965 6.3965 6.7396 6.7396 6.8623 6.8623 6.9807 6.9807 7.4233 7.4233 7.6487 7.6487 9.0996 9.0996 9.6133 9.6133 10.1455 10.1455 11.2294 11.2294 11.5082 11.5082 11.7827 11.7827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3148 ( 2835 PWs) bands (ev): 4.1775 4.1775 5.2944 5.2944 5.8265 5.8265 5.8888 5.8888 6.0852 6.0852 6.2262 6.2262 6.3299 6.3299 6.3658 6.3658 6.5274 6.5274 6.7167 6.7167 6.8050 6.8050 6.9815 6.9815 7.7351 7.7351 8.4956 8.4956 9.7132 9.7132 10.5042 10.5042 11.2956 11.2956 11.7432 11.7432 12.1150 12.1150 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6025 0.6025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1598-0.0434 ( 2834 PWs) bands (ev): 3.7518 3.7518 5.3438 5.3438 5.6330 5.6330 5.9446 5.9446 6.0356 6.0356 6.2118 6.2118 6.3291 6.3291 6.4285 6.4285 6.7511 6.7511 6.8720 6.8720 6.9844 6.9844 7.4421 7.4421 8.3081 8.3081 9.3555 9.3555 9.4404 9.4404 9.9345 9.9345 10.6574 10.6574 10.8963 10.8963 12.1389 12.1389 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598 0.1140 ( 2841 PWs) bands (ev): 3.8381 3.8381 5.3685 5.3685 5.6780 5.6780 5.9494 5.9494 6.0257 6.0257 6.2070 6.2070 6.3198 6.3198 6.4227 6.4227 6.7404 6.7404 6.8616 6.8616 6.9645 6.9645 7.4691 7.4691 7.9904 7.9904 9.2441 9.2441 9.5360 9.5360 10.0542 10.0542 10.7434 10.7434 10.9001 10.9001 12.1140 12.1140 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598 0.2714 ( 2829 PWs) bands (ev): 4.2404 4.2404 5.4229 5.4229 5.8444 5.8444 5.9553 5.9553 6.0207 6.0207 6.1998 6.1998 6.3079 6.3079 6.3895 6.3895 6.6975 6.6975 6.8023 6.8023 6.9182 6.9182 7.1157 7.1157 7.6000 7.6000 8.6965 8.6965 9.7491 9.7491 10.4482 10.4482 11.0913 11.0913 11.2738 11.2738 11.5923 11.5923 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 0.0977 0.0977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1598-0.3581 ( 2838 PWs) bands (ev): 4.4390 4.4390 5.4053 5.4053 5.8831 5.8831 5.9515 5.9515 6.0562 6.0562 6.2016 6.2016 6.2985 6.2985 6.3884 6.3884 6.6593 6.6593 6.7554 6.7554 6.8606 6.8606 6.9409 6.9409 7.6637 7.6637 8.4789 8.4789 9.7384 9.7384 10.7631 10.7631 10.9775 10.9775 11.3456 11.3456 11.7283 11.7283 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1927 0.1927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1598-0.2008 ( 2827 PWs) bands (ev): 4.0442 4.0442 5.4137 5.4137 5.7654 5.7654 5.9400 5.9400 6.0055 6.0055 6.2113 6.2113 6.3170 6.3170 6.3966 6.3966 6.7148 6.7148 6.8536 6.8536 6.9289 6.9289 7.4616 7.4616 7.5722 7.5722 8.9645 8.9645 9.6292 9.6292 10.3084 10.3084 10.9850 10.9850 11.2431 11.2431 11.6031 11.6031 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3196-0.0868 ( 2840 PWs) bands (ev): 4.3013 4.3013 5.5983 5.5983 5.8520 5.8520 5.9463 5.9463 6.0945 6.0945 6.2162 6.2162 6.3845 6.3845 6.5465 6.5465 6.7266 6.7266 6.7865 6.7865 7.0107 7.0107 7.2247 7.2247 8.6298 8.6298 9.1864 9.1864 9.4551 9.4551 9.9069 9.9069 10.1619 10.1619 10.4681 10.4681 12.4189 12.4189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196 0.0706 ( 2837 PWs) bands (ev): 4.2725 4.2725 5.5836 5.5836 5.8597 5.8597 5.9826 5.9826 6.0808 6.0808 6.1928 6.1928 6.3915 6.3915 6.5550 6.5550 6.7264 6.7264 6.7745 6.7745 7.0215 7.0215 7.2243 7.2243 8.6544 8.6544 9.1611 9.1611 9.4577 9.4577 9.9950 9.9950 10.1811 10.1811 10.3393 10.3393 12.6130 12.6131 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3196 0.2280 ( 2841 PWs) bands (ev): 4.5574 4.5574 5.6446 5.6446 5.7980 5.7980 5.9271 5.9271 6.0945 6.0945 6.2812 6.2812 6.3674 6.3674 6.5343 6.5343 6.7144 6.7144 6.8042 6.8042 6.9226 6.9226 7.3087 7.3087 8.0542 8.0542 8.9037 8.9037 9.7076 9.7076 10.1166 10.1166 10.3519 10.3519 10.6690 10.6690 12.0043 12.0043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6968 0.6968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3196-0.4015 ( 2844 PWs) bands (ev): 4.8472 4.8472 5.6070 5.6070 5.7530 5.7530 5.9283 5.9283 6.1189 6.1189 6.2680 6.2680 6.4252 6.4252 6.5212 6.5212 6.7142 6.7142 6.8149 6.8149 6.8987 6.8987 7.2438 7.2438 7.8415 7.8415 8.5419 8.5419 9.7276 9.7276 10.4021 10.4021 10.4482 10.4482 11.1747 11.1747 11.6069 11.6069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3449 0.3449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3196-0.2441 ( 2845 PWs) bands (ev): 4.6207 4.6207 5.6561 5.6561 5.7642 5.7642 5.9286 5.9286 6.1052 6.1052 6.2723 6.2723 6.3837 6.3837 6.5260 6.5260 6.7097 6.7097 6.8175 6.8175 6.9225 6.9225 7.2979 7.2979 8.0355 8.0355 8.8027 8.8027 9.6461 9.6461 10.1955 10.1955 10.4093 10.4093 10.7889 10.7889 11.8944 11.8944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4794-0.1302 ( 2846 PWs) bands (ev): 4.8348 4.8348 5.7132 5.7132 5.7921 5.7921 5.8955 5.8955 6.0743 6.0743 6.3858 6.3858 6.5170 6.5170 6.6217 6.6217 6.8393 6.8393 6.9441 6.9441 7.0701 7.0701 7.2378 7.2378 8.4367 8.4367 9.1041 9.1041 9.2660 9.2660 9.6544 9.6544 10.2325 10.2325 10.2609 10.2609 12.5855 12.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9913 0.9913 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4794 0.0272 ( 2845 PWs) bands (ev): 4.7350 4.7350 5.6630 5.6630 5.8846 5.8846 5.9749 5.9749 6.0486 6.0486 6.3295 6.3295 6.5210 6.5210 6.6214 6.6214 6.8687 6.8687 6.9158 6.9158 7.1371 7.1371 7.1640 7.1640 8.3241 8.3241 9.0180 9.0180 9.5082 9.5082 9.6903 9.6903 10.1956 10.1956 10.4033 10.4033 12.6473 12.6473 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8908 0.8908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4794 0.1846 ( 2836 PWs) bands (ev): 4.8619 4.8619 5.7016 5.7016 5.7660 5.7660 5.8807 5.8807 6.0449 6.0449 6.4057 6.4057 6.5093 6.5093 6.6107 6.6107 6.8563 6.8563 6.9428 6.9428 7.0867 7.0867 7.2557 7.2557 8.5071 8.5071 9.0914 9.0914 9.3591 9.3591 9.8092 9.8092 9.9561 9.9561 10.3596 10.3596 12.4382 12.4382 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.4794-0.4449 ( 2840 PWs) bands (ev): 5.0509 5.0509 5.5910 5.5910 5.7976 5.7976 5.8537 5.8537 6.0774 6.0774 6.4410 6.4410 6.5036 6.5036 6.6368 6.6368 6.8553 6.8553 6.9655 6.9655 7.0657 7.0657 7.2223 7.2223 8.3413 8.3413 8.9900 8.9900 9.6143 9.6143 9.6632 9.6632 10.0160 10.0160 10.5055 10.5055 12.0170 12.0170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9836 0.9836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.4794-0.2875 ( 2844 PWs) bands (ev): 5.0332 5.0332 5.6045 5.6045 5.8000 5.8000 5.8625 5.8625 6.0965 6.0965 6.4305 6.4305 6.5087 6.5087 6.6436 6.6436 6.8388 6.8388 6.9618 6.9618 7.0445 7.0445 7.2447 7.2447 8.3120 8.3120 8.9296 8.9296 9.5973 9.5973 9.7371 9.7371 10.0119 10.0119 10.3944 10.3944 12.1662 12.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6392 0.1735 ( 2848 PWs) bands (ev): 5.0352 5.0352 5.6823 5.6823 5.7373 5.7373 5.8793 5.8793 6.0464 6.0464 6.4777 6.4777 6.5258 6.5258 6.6029 6.6029 6.7779 6.7779 7.0487 7.0487 7.4195 7.4195 7.5173 7.5173 8.3792 8.3792 8.6216 8.6216 9.3202 9.3202 9.4599 9.4599 9.9847 9.9847 10.4354 10.4354 12.5676 12.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333-0.6392 0.3309 ( 2844 PWs) bands (ev): 5.0017 5.0017 5.5993 5.5993 5.8474 5.8474 5.9004 5.9004 6.0698 6.0698 6.4539 6.4539 6.5066 6.5066 6.6363 6.6363 6.7823 6.7823 7.0507 7.0507 7.4638 7.4638 7.5337 7.5337 7.8922 7.8922 9.0331 9.0331 9.2403 9.2403 9.6997 9.6997 10.0331 10.0331 10.4095 10.4095 12.3984 12.3984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8033 0.8033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.6392 0.4883 ( 2835 PWs) bands (ev): 5.0096 5.0096 5.6225 5.6225 5.7843 5.7843 5.8733 5.8733 6.0203 6.0203 6.4709 6.4709 6.5077 6.5077 6.6081 6.6081 6.8032 6.8032 7.0440 7.0440 7.4421 7.4421 7.5311 7.5311 8.2070 8.2070 9.0100 9.0100 9.3393 9.3393 9.6489 9.6489 9.9776 9.9776 10.2637 10.2637 12.3933 12.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9942 0.9942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 2822 PWs) bands (ev): 4.6240 4.6240 4.6240 4.6240 5.5653 5.5653 5.5653 5.5653 6.1676 6.1676 6.1676 6.1676 6.3897 6.3897 6.3897 6.3897 6.8597 6.8597 6.8597 6.8597 6.9497 6.9497 6.9497 6.9497 8.9710 8.9710 8.9710 8.9710 9.7211 9.7211 9.7211 9.7211 11.1199 11.1199 11.1199 11.1199 11.8577 11.8577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4589 0.4589 0.4589 0.4589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1574 ( 2832 PWs) bands (ev): 4.7703 4.7703 4.7703 4.7703 5.6310 5.6310 5.6330 5.6330 6.1548 6.1548 6.1583 6.1583 6.3620 6.3620 6.3701 6.3701 6.8015 6.8015 6.8160 6.8160 6.9074 6.9074 6.9231 6.9231 8.5423 8.5423 8.5427 8.5427 9.9351 9.9351 9.9367 9.9367 11.3133 11.3133 11.3142 11.3142 11.8657 11.8661 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.3148 ( 2842 PWs) bands (ev): 5.0368 5.0368 5.0369 5.0369 5.8290 5.8290 5.8316 5.8316 6.1464 6.1464 6.1491 6.1491 6.3251 6.3251 6.3366 6.3366 6.5856 6.5856 6.5872 6.5872 6.8897 6.8897 6.8934 6.8934 7.9807 7.9807 7.9809 7.9809 10.1621 10.1621 10.1639 10.1639 11.6906 11.6906 11.6927 11.6927 11.8193 11.8203 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1598-0.0434 ( 2832 PWs) bands (ev): 4.7710 4.7710 4.7799 4.7799 5.6790 5.6790 5.6861 5.6861 6.1714 6.1714 6.1910 6.1910 6.3447 6.3447 6.4014 6.4014 6.8289 6.8289 6.8422 6.8422 6.9592 6.9592 7.0004 7.0004 9.0392 9.0392 9.0535 9.0535 9.5600 9.5600 9.5628 9.5628 10.8390 10.8390 10.8392 10.8392 12.0455 12.0457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1598 0.1140 ( 2836 PWs) bands (ev): 4.8308 4.8308 4.8413 4.8413 5.7078 5.7078 5.7152 5.7152 6.1641 6.1641 6.1877 6.1877 6.3343 6.3343 6.3962 6.3962 6.8136 6.8136 6.8357 6.8357 6.9362 6.9362 6.9863 6.9863 8.7393 8.7393 8.7439 8.7439 9.7697 9.7697 9.7832 9.7832 10.9154 10.9154 10.9185 10.9185 12.0279 12.0279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0233 0.0233 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1598 0.2714 ( 2838 PWs) bands (ev): 5.0867 5.0867 5.1061 5.1061 5.8408 5.8408 5.8572 5.8572 6.1598 6.1598 6.1797 6.1797 6.3054 6.3054 6.3482 6.3482 6.7587 6.7587 6.7621 6.7621 6.8626 6.8626 6.8871 6.8871 8.0692 8.0692 8.0789 8.0789 10.1357 10.1357 10.1519 10.1519 11.2409 11.2409 11.2622 11.2622 11.8734 11.8757 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1598-0.3581 ( 2836 PWs) bands (ev): 5.1902 5.1902 5.2130 5.2130 5.9094 5.9094 5.9344 5.9344 6.1716 6.1716 6.1789 6.1789 6.3118 6.3118 6.3165 6.3165 6.6843 6.6843 6.6885 6.6885 6.8616 6.8616 6.8624 6.8624 7.8752 7.8752 7.8881 7.8881 10.2050 10.2050 10.2132 10.2132 11.3619 11.3619 11.3885 11.3885 11.9539 11.9568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1598-0.2008 ( 2824 PWs) bands (ev): 4.9778 4.9778 4.9932 4.9932 5.7592 5.7592 5.7735 5.7735 6.1594 6.1594 6.1777 6.1777 6.3163 6.3163 6.3595 6.3595 6.8091 6.8091 6.8222 6.8222 6.9013 6.9013 6.9121 6.9121 8.3786 8.3786 8.3832 8.3832 9.9836 9.9836 9.9954 9.9954 11.0632 11.0632 11.0748 11.0748 11.9406 11.9431 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3196-0.0868 ( 2832 PWs) bands (ev): 5.0753 5.0753 5.0898 5.0898 5.8762 5.8762 5.9077 5.9077 6.1424 6.1424 6.2152 6.2152 6.4241 6.4241 6.5600 6.5600 6.7542 6.7542 6.7854 6.7854 7.0196 7.0196 7.0554 7.0554 8.9035 8.9035 8.9104 8.9104 9.6830 9.6830 9.7069 9.7069 10.2811 10.2811 10.2854 10.2854 12.4233 12.4264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9331 0.9331 0.7063 0.7063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3196 0.0706 ( 2852 PWs) bands (ev): 5.0429 5.0429 5.0554 5.0554 5.8945 5.8945 5.9344 5.9344 6.1268 6.1268 6.2079 6.2079 6.4332 6.4332 6.5710 6.5710 6.7481 6.7481 6.7731 6.7731 7.0237 7.0237 7.0677 7.0677 8.8995 8.8995 8.9044 8.9044 9.6919 9.6919 9.7199 9.7199 10.3051 10.3051 10.3053 10.3053 12.4648 12.4670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8793 0.8793 0.4808 0.4808 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3196 0.2280 ( 2846 PWs) bands (ev): 5.2346 5.2346 5.2564 5.2564 5.8646 5.8646 5.8667 5.8667 6.2059 6.2059 6.2428 6.2428 6.4127 6.4127 6.5402 6.5402 6.7487 6.7487 6.7863 6.7863 7.0333 7.0333 7.0627 7.0627 8.3534 8.3534 8.3592 8.3592 9.9801 9.9801 10.0025 10.0025 10.5010 10.5010 10.5116 10.5116 12.2288 12.2291 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3196-0.4015 ( 2854 PWs) bands (ev): 5.4129 5.4129 5.4398 5.4398 5.8079 5.8079 5.8316 5.8316 6.2770 6.2770 6.3098 6.3098 6.3756 6.3756 6.5152 6.5152 6.7617 6.7617 6.8032 6.8032 7.0494 7.0494 7.0778 7.0778 7.9507 7.9507 7.9731 7.9731 10.0556 10.0556 10.0567 10.0567 10.7560 10.7560 10.7630 10.7630 12.1976 12.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3196-0.2441 ( 2834 PWs) bands (ev): 5.2992 5.2992 5.3243 5.3243 5.8336 5.8336 5.8371 5.8371 6.2191 6.2191 6.2581 6.2581 6.3934 6.3934 6.5259 6.5259 6.7551 6.7551 6.8026 6.8026 7.0270 7.0270 7.0449 7.0449 8.3184 8.3184 8.3249 8.3249 9.9458 9.9458 9.9538 9.9538 10.5275 10.5275 10.5348 10.5348 12.2312 12.2316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4794-0.1302 ( 2836 PWs) bands (ev): 5.2824 5.2824 5.2900 5.2900 5.8428 5.8428 5.8507 5.8507 6.2544 6.2544 6.2802 6.2802 6.6011 6.6011 6.6483 6.6483 6.9139 6.9139 6.9323 6.9323 7.1334 7.1334 7.1593 7.1593 8.7501 8.7501 8.7553 8.7553 9.6224 9.6224 9.6319 9.6319 10.0626 10.0626 10.0734 10.0734 12.7589 12.7599 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4794 0.0272 ( 2836 PWs) bands (ev): 5.1909 5.1909 5.1943 5.1943 5.9131 5.9131 5.9519 5.9519 6.2217 6.2217 6.2710 6.2710 6.6085 6.6085 6.6391 6.6391 6.9134 6.9134 6.9452 6.9452 7.1106 7.1106 7.1418 7.1418 8.7245 8.7245 8.7332 8.7332 9.6738 9.6738 9.6860 9.6860 10.1472 10.1472 10.1880 10.1880 12.8236 12.8262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9649 0.9649 0.9179 0.9179 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4794 0.1846 ( 2836 PWs) bands (ev): 5.2861 5.2861 5.2927 5.2927 5.8191 5.8191 5.8208 5.8208 6.2596 6.2596 6.2742 6.2742 6.5872 6.5872 6.6301 6.6301 6.9295 6.9295 6.9466 6.9466 7.1784 7.1784 7.2031 7.2031 8.7577 8.7577 8.7583 8.7583 9.6370 9.6370 9.6513 9.6513 10.0971 10.0971 10.1064 10.1064 12.6836 12.6850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9931 0.9931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4794-0.4449 ( 2834 PWs) bands (ev): 5.4255 5.4255 5.4291 5.4291 5.7116 5.7116 5.7556 5.7556 6.2967 6.2967 6.3032 6.3032 6.5647 6.5647 6.6523 6.6523 6.9346 6.9346 6.9377 6.9377 7.2498 7.2498 7.2846 7.2846 8.4477 8.4477 8.4511 8.4511 9.5938 9.5938 9.6042 9.6042 10.3630 10.3630 10.3914 10.3914 12.5452 12.5468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.4794-0.2875 ( 2840 PWs) bands (ev): 5.4254 5.4254 5.4304 5.4304 5.7254 5.7254 5.7654 5.7654 6.2969 6.2969 6.3068 6.3068 6.5729 6.5729 6.6648 6.6648 6.9202 6.9202 6.9267 6.9267 7.2119 7.2119 7.2429 7.2429 8.4873 8.4873 8.4906 8.4906 9.5724 9.5724 9.5804 9.5804 10.3029 10.3029 10.3298 10.3298 12.6036 12.6043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6392 0.1735 ( 2856 PWs) bands (ev): 5.3544 5.3544 5.3544 5.3544 5.7629 5.7629 5.7629 5.7629 6.3031 6.3031 6.3031 6.3031 6.6005 6.6005 6.6005 6.6005 7.0002 7.0002 7.0002 7.0002 7.4110 7.4110 7.4110 7.4110 8.7479 8.7479 8.7479 8.7479 9.3304 9.3304 9.3304 9.3304 10.0873 10.0873 10.0873 10.0873 12.8453 12.8453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6392 0.3309 ( 2860 PWs) bands (ev): 5.3056 5.3056 5.3080 5.3080 5.7974 5.7974 5.8322 5.8322 6.3028 6.3028 6.3037 6.3037 6.5829 6.5829 6.6298 6.6298 6.9992 6.9992 7.0010 7.0010 7.4158 7.4158 7.4396 7.4396 8.5839 8.5839 8.5944 8.5944 9.3961 9.3961 9.3995 9.3995 10.2462 10.2462 10.2969 10.2969 12.8144 12.8160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.6392 0.4883 ( 2850 PWs) bands (ev): 5.3178 5.3178 5.3193 5.3193 5.7575 5.7575 5.7773 5.7773 6.2888 6.2888 6.2896 6.2896 6.5754 6.5754 6.6009 6.6009 7.0233 7.0233 7.0251 7.0251 7.4291 7.4291 7.4430 7.4430 8.7889 8.7889 8.7990 8.7990 9.3970 9.3970 9.4012 9.4012 10.0752 10.0752 10.1122 10.1122 12.7819 12.7829 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 9.7189 ev ! total energy = -265.11130548 Ry Harris-Foulkes estimate = -265.11130548 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -118.71846600 Ry hartree contribution = 95.95571448 Ry xc contribution = -102.00742080 Ry ewald contribution = -140.34089243 Ry smearing contrib. (-TS) = -0.00024073 Ry convergence has been achieved in 14 iterations Writing output data file ZrCu.save init_run : 2.27s CPU 2.41s WALL ( 1 calls) electrons : 67.76s CPU 69.74s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.24s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 58.36s CPU 60.04s WALL ( 14 calls) sum_band : 8.88s CPU 9.07s WALL ( 14 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 15 calls) v_h : 0.01s CPU 0.00s WALL ( 15 calls) v_xc : 0.03s CPU 0.03s WALL ( 15 calls) newd : 0.46s CPU 0.46s WALL ( 15 calls) mix_rho : 0.01s CPU 0.02s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 2436 calls) cegterg : 55.95s CPU 56.90s WALL ( 1176 calls) Called by sum_band: sum_band:bec : 2.36s CPU 2.37s WALL ( 1176 calls) addusdens : 0.20s CPU 0.20s WALL ( 14 calls) Called by *egterg: h_psi : 35.36s CPU 36.04s WALL ( 4519 calls) s_psi : 1.41s CPU 1.52s WALL ( 4519 calls) g_psi : 0.07s CPU 0.08s WALL ( 3259 calls) cdiaghg : 16.13s CPU 16.54s WALL ( 4435 calls) cegterg:over : 1.74s CPU 1.61s WALL ( 3259 calls) cegterg:upda : 1.20s CPU 1.16s WALL ( 3259 calls) cegterg:last : 0.61s CPU 0.50s WALL ( 1199 calls) cdiaghg:chol : 0.92s CPU 0.92s WALL ( 4435 calls) cdiaghg:inve : 0.41s CPU 0.43s WALL ( 4435 calls) cdiaghg:para : 0.96s CPU 0.98s WALL ( 8870 calls) Called by h_psi: h_psi:vloc : 30.95s CPU 31.60s WALL ( 4519 calls) h_psi:vnl : 4.34s CPU 4.36s WALL ( 4519 calls) add_vuspsi : 2.20s CPU 2.24s WALL ( 4519 calls) General routines calbec : 2.72s CPU 2.71s WALL ( 5695 calls) fft : 0.06s CPU 0.07s WALL ( 449 calls) ffts : 0.01s CPU 0.02s WALL ( 116 calls) fftw : 34.44s CPU 35.31s WALL ( 604568 calls) interpolate : 0.02s CPU 0.03s WALL ( 116 calls) Parallel routines fft_scatter : 15.06s CPU 15.58s WALL ( 605133 calls) PWSCF : 1m13.32s CPU 1m19.83s WALL This run was terminated on: 17:53:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=