Program PWSCF v.5.1.1 starts on 16Jul2015 at 15:25:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 60 21 6 2674 573 94 Max 61 22 7 2679 592 101 Sum 1929 693 209 85599 18577 3115 bravais-lattice index = 14 lattice parameter (alat) = 5.2912 a.u. unit-cell volume = 366.6430 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 52.0000 Ry charge density cutoff = 576.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.291233 celldm(2)= 1.496429 celldm(3)= 1.653929 celldm(4)= 0.000000 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 1.496429 0.000000 ) a(3) = ( 0.000000 0.000000 1.653929 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.668258 -0.000000 ) b(3) = ( 0.000000 0.000000 0.604621 ) PseudoPot. # 1 for Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /home/autes/Pseudo/Ti.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ed6a930860ac2325f16e0d84c006faf2 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1177 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 Ni 10.00 58.69340 Ni( 1.00) Ti 12.00 47.86700 Ti( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7482143 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7482143 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7482143 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7482143 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 C2' -C2' 3 -3 C2'' -C2'' 4 -4 i 5 s_v -s_v 6 -6 s_v'-s_v' 7 -7 s_v''-s_v' 8 -8 -E -1 -i -5 Cartesian axes number of k points= 60 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 0.1209242), wk = 0.0083333 k( 3) = ( 0.0000000 0.0000000 0.2418484), wk = 0.0083333 k( 4) = ( 0.0000000 0.1113763 -0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1113763 0.1209242), wk = 0.0166667 k( 6) = ( 0.0000000 0.1113763 0.2418484), wk = 0.0166667 k( 7) = ( 0.0000000 0.2227526 -0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.2227526 0.1209242), wk = 0.0166667 k( 9) = ( 0.0000000 0.2227526 0.2418484), wk = 0.0166667 k( 10) = ( 0.0000000 -0.3341289 0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.3341289 0.1209242), wk = 0.0083333 k( 12) = ( 0.0000000 -0.3341289 0.2418484), wk = 0.0083333 k( 13) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 -0.0000000 0.1209242), wk = 0.0166667 k( 15) = ( 0.1250000 -0.0000000 0.2418484), wk = 0.0166667 k( 16) = ( 0.1250000 0.1113763 -0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1113763 0.1209242), wk = 0.0333333 k( 18) = ( 0.1250000 0.1113763 0.2418484), wk = 0.0333333 k( 19) = ( 0.1250000 0.2227526 -0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.2227526 0.1209242), wk = 0.0333333 k( 21) = ( 0.1250000 0.2227526 0.2418484), wk = 0.0333333 k( 22) = ( 0.1250000 -0.3341289 0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.3341289 0.1209242), wk = 0.0166667 k( 24) = ( 0.1250000 -0.3341289 0.2418484), wk = 0.0166667 k( 25) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 -0.0000000 0.1209242), wk = 0.0166667 k( 27) = ( 0.2500000 -0.0000000 0.2418484), wk = 0.0166667 k( 28) = ( 0.2500000 0.1113763 -0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1113763 0.1209242), wk = 0.0333333 k( 30) = ( 0.2500000 0.1113763 0.2418484), wk = 0.0333333 k( 31) = ( 0.2500000 0.2227526 -0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.2227526 0.1209242), wk = 0.0333333 k( 33) = ( 0.2500000 0.2227526 0.2418484), wk = 0.0333333 k( 34) = ( 0.2500000 -0.3341289 0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.3341289 0.1209242), wk = 0.0166667 k( 36) = ( 0.2500000 -0.3341289 0.2418484), wk = 0.0166667 k( 37) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 -0.0000000 0.1209242), wk = 0.0166667 k( 39) = ( 0.3750000 -0.0000000 0.2418484), wk = 0.0166667 k( 40) = ( 0.3750000 0.1113763 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1113763 0.1209242), wk = 0.0333333 k( 42) = ( 0.3750000 0.1113763 0.2418484), wk = 0.0333333 k( 43) = ( 0.3750000 0.2227526 -0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.2227526 0.1209242), wk = 0.0333333 k( 45) = ( 0.3750000 0.2227526 0.2418484), wk = 0.0333333 k( 46) = ( 0.3750000 -0.3341289 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.3341289 0.1209242), wk = 0.0166667 k( 48) = ( 0.3750000 -0.3341289 0.2418484), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.1209242), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.2418484), wk = 0.0083333 k( 52) = ( -0.5000000 0.1113763 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1113763 0.1209242), wk = 0.0166667 k( 54) = ( -0.5000000 0.1113763 0.2418484), wk = 0.0166667 k( 55) = ( -0.5000000 0.2227526 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.2227526 0.1209242), wk = 0.0166667 k( 57) = ( -0.5000000 0.2227526 0.2418484), wk = 0.0166667 k( 58) = ( -0.5000000 -0.3341289 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.3341289 0.1209242), wk = 0.0083333 k( 60) = ( -0.5000000 -0.3341289 0.2418484), 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 0.1666667 0.0000000), wk = 0.0083333 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0083333 k( 8) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0041667 k( 11) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0083333 k( 12) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0083333 k( 13) = ( 0.1250000 0.0000000 -0.0000000), wk = 0.0083333 k( 14) = ( 0.1250000 0.0000000 0.2000000), wk = 0.0166667 k( 15) = ( 0.1250000 0.0000000 0.4000000), wk = 0.0166667 k( 16) = ( 0.1250000 0.1666667 0.0000000), wk = 0.0166667 k( 17) = ( 0.1250000 0.1666667 0.2000000), wk = 0.0333333 k( 18) = ( 0.1250000 0.1666667 0.4000000), wk = 0.0333333 k( 19) = ( 0.1250000 0.3333333 0.0000000), wk = 0.0166667 k( 20) = ( 0.1250000 0.3333333 0.2000000), wk = 0.0333333 k( 21) = ( 0.1250000 0.3333333 0.4000000), wk = 0.0333333 k( 22) = ( 0.1250000 -0.5000000 -0.0000000), wk = 0.0083333 k( 23) = ( 0.1250000 -0.5000000 0.2000000), wk = 0.0166667 k( 24) = ( 0.1250000 -0.5000000 0.4000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0083333 k( 26) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0333333 k( 30) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0333333 k( 31) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0166667 k( 32) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0333333 k( 33) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0333333 k( 34) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0083333 k( 35) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 36) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 37) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0083333 k( 38) = ( 0.3750000 0.0000000 0.2000000), wk = 0.0166667 k( 39) = ( 0.3750000 0.0000000 0.4000000), wk = 0.0166667 k( 40) = ( 0.3750000 0.1666667 -0.0000000), wk = 0.0166667 k( 41) = ( 0.3750000 0.1666667 0.2000000), wk = 0.0333333 k( 42) = ( 0.3750000 0.1666667 0.4000000), wk = 0.0333333 k( 43) = ( 0.3750000 0.3333333 0.0000000), wk = 0.0166667 k( 44) = ( 0.3750000 0.3333333 0.2000000), wk = 0.0333333 k( 45) = ( 0.3750000 0.3333333 0.4000000), wk = 0.0333333 k( 46) = ( 0.3750000 -0.5000000 -0.0000000), wk = 0.0083333 k( 47) = ( 0.3750000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( 0.3750000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0041667 k( 50) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0083333 k( 51) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0083333 k( 52) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0083333 k( 53) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 54) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0083333 k( 56) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 57) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 58) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0041667 k( 59) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0083333 k( 60) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0083333 Dense grid: 85599 G-vectors FFT dimensions: ( 45, 64, 72) Smooth grid: 18577 G-vectors FFT dimensions: ( 25, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 156, 52) NL pseudopotentials 0.16 Mb ( 78, 136) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2679) G-vector shells 0.01 Mb ( 1328) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.50 Mb ( 156, 208) Each subspace H/S matrix 0.66 Mb ( 208, 208) Each matrix 0.22 Mb ( 136, 2, 52) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 43.99654, renormalised to 44.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 11.6 secs total energy = -440.26612080 Ry Harris-Foulkes estimate = -440.80141620 Ry estimated scf accuracy < 1.11501303 Ry iteration # 2 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 5.2 total cpu time spent up to now is 21.4 secs total energy = -439.29238491 Ry Harris-Foulkes estimate = -441.55408458 Ry estimated scf accuracy < 23.00326691 Ry iteration # 3 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 4.0 total cpu time spent up to now is 30.2 secs total energy = -440.65302337 Ry Harris-Foulkes estimate = -440.70301935 Ry estimated scf accuracy < 0.31182637 Ry iteration # 4 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.09E-04, avg # of iterations = 1.2 total cpu time spent up to now is 35.6 secs total energy = -440.66392288 Ry Harris-Foulkes estimate = -440.66837109 Ry estimated scf accuracy < 0.03498942 Ry iteration # 5 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.95E-05, avg # of iterations = 3.8 total cpu time spent up to now is 43.1 secs total energy = -440.66998437 Ry Harris-Foulkes estimate = -440.67085918 Ry estimated scf accuracy < 0.00353248 Ry iteration # 6 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.03E-06, avg # of iterations = 3.3 total cpu time spent up to now is 50.4 secs total energy = -440.67090894 Ry Harris-Foulkes estimate = -440.67094383 Ry estimated scf accuracy < 0.00024716 Ry iteration # 7 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 4.2 total cpu time spent up to now is 59.0 secs total energy = -440.67082840 Ry Harris-Foulkes estimate = -440.67101629 Ry estimated scf accuracy < 0.00073625 Ry iteration # 8 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 3.2 total cpu time spent up to now is 66.5 secs total energy = -440.67091759 Ry Harris-Foulkes estimate = -440.67099118 Ry estimated scf accuracy < 0.00041340 Ry iteration # 9 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.62E-07, avg # of iterations = 2.0 total cpu time spent up to now is 72.4 secs total energy = -440.67095029 Ry Harris-Foulkes estimate = -440.67094987 Ry estimated scf accuracy < 0.00000176 Ry iteration # 10 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 5.0 total cpu time spent up to now is 83.5 secs total energy = -440.67095507 Ry Harris-Foulkes estimate = -440.67095513 Ry estimated scf accuracy < 0.00000060 Ry iteration # 11 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.35E-09, avg # of iterations = 2.0 total cpu time spent up to now is 89.3 secs total energy = -440.67095511 Ry Harris-Foulkes estimate = -440.67095512 Ry estimated scf accuracy < 0.00000013 Ry iteration # 12 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 3.7 total cpu time spent up to now is 97.6 secs total energy = -440.67095516 Ry Harris-Foulkes estimate = -440.67095517 Ry estimated scf accuracy < 0.00000062 Ry iteration # 13 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 1.0 total cpu time spent up to now is 102.9 secs total energy = -440.67095512 Ry Harris-Foulkes estimate = -440.67095516 Ry estimated scf accuracy < 0.00000028 Ry iteration # 14 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 109.6 secs total energy = -440.67095516 Ry Harris-Foulkes estimate = -440.67095515 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 52.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.53E-11, avg # of iterations = 3.0 total cpu time spent up to now is 116.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2307 PWs) bands (ev): -42.7379 -42.7379 -42.6375 -42.6375 -19.4948 -19.4948 -19.2380 -19.2380 -18.9478 -18.9478 -18.6184 -18.6184 -18.5142 -18.5142 -18.5127 -18.5127 6.5863 6.5863 9.8291 9.8291 10.5579 10.5579 10.5988 10.5988 10.6555 10.6555 11.9356 11.9356 12.1844 12.1844 12.2723 12.2723 12.4145 12.4145 12.6492 12.6492 12.8600 12.8600 13.0446 13.0446 13.3016 13.3016 14.4395 14.4395 14.6796 14.6796 14.6957 14.6957 15.0990 15.0990 16.4854 16.4854 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1209 ( 2296 PWs) bands (ev): -42.7369 -42.7369 -42.6384 -42.6384 -19.4902 -19.4902 -19.2436 -19.2436 -18.9414 -18.9414 -18.6265 -18.6265 -18.5154 -18.5154 -18.5124 -18.5124 6.9053 6.9053 9.7415 9.7415 10.5760 10.5760 10.6862 10.6862 10.8087 10.8087 11.9797 11.9797 12.1880 12.1880 12.2719 12.2719 12.3721 12.3721 12.4785 12.4785 12.5832 12.5832 12.6754 12.6754 13.4116 13.4116 14.3535 14.3535 14.6489 14.6489 14.6690 14.6690 14.8270 14.8270 16.5324 16.5324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2418 ( 2304 PWs) bands (ev): -42.7352 -42.7352 -42.6399 -42.6399 -19.4825 -19.4825 -19.2532 -19.2532 -18.9308 -18.9308 -18.6403 -18.6403 -18.5172 -18.5172 -18.5126 -18.5126 7.7931 7.7931 8.9733 8.9733 10.7569 10.7569 10.8219 10.8219 11.2413 11.2413 11.8608 11.8608 11.9455 11.9455 12.1058 12.1058 12.1702 12.1702 12.2576 12.2576 12.5184 12.5184 12.6705 12.6705 13.4005 13.4005 14.2503 14.2503 14.5394 14.5394 14.6034 14.6034 14.6861 14.6861 15.9734 15.9734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0895 0.0895 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1114-0.0000 ( 2292 PWs) bands (ev): -42.7310 -42.7310 -42.6441 -42.6441 -19.4860 -19.4860 -19.2716 -19.2716 -18.9144 -18.9144 -18.6415 -18.6415 -18.5135 -18.5135 -18.5047 -18.5047 6.8648 6.8648 9.8286 9.8286 10.4989 10.4989 10.6485 10.6485 10.9658 10.9658 12.0317 12.0317 12.1655 12.1655 12.2108 12.2108 12.3318 12.3318 12.4986 12.4986 12.6199 12.6199 12.9114 12.9114 13.8822 13.8822 14.0641 14.0641 14.3172 14.3172 14.7147 14.7147 15.0495 15.0495 16.4167 16.4167 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1114 0.1209 ( 2314 PWs) bands (ev): -42.7302 -42.7302 -42.6449 -42.6449 -19.4832 -19.4832 -19.2777 -19.2777 -18.9084 -18.9084 -18.6483 -18.6483 -18.5147 -18.5147 -18.5037 -18.5037 7.1770 7.1770 9.8127 9.8127 10.5691 10.5691 10.7359 10.7359 10.9960 10.9960 11.9650 11.9650 12.0828 12.0828 12.1974 12.1974 12.2693 12.2693 12.4753 12.4753 12.6517 12.6517 12.9770 12.9770 13.1504 13.1504 14.1422 14.1422 14.2755 14.2755 14.7550 14.7550 14.9187 14.9187 16.3006 16.3006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9964 0.9964 0.0152 0.0152 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1114 0.2418 ( 2310 PWs) bands (ev): -42.7287 -42.7287 -42.6461 -42.6461 -19.4782 -19.4782 -19.2877 -19.2877 -18.8983 -18.8983 -18.6592 -18.6592 -18.5159 -18.5159 -18.5026 -18.5026 8.0421 8.0421 9.1700 9.1700 10.7954 10.7954 10.8926 10.8926 11.2069 11.2069 11.6788 11.6788 11.9722 11.9722 12.1738 12.1738 12.3022 12.3022 12.3498 12.3498 12.5484 12.5484 12.6773 12.6773 13.3130 13.3130 14.0632 14.0632 14.1494 14.1494 14.2429 14.2429 14.9968 14.9968 15.9050 15.9050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9939 0.9939 0.1444 0.1444 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2228-0.0000 ( 2324 PWs) bands (ev): -42.7124 -42.7124 -42.6622 -42.6622 -19.4578 -19.4578 -19.3405 -19.3405 -18.8443 -18.8443 -18.6971 -18.6971 -18.5070 -18.5070 -18.4986 -18.4986 7.6514 7.6514 9.6538 9.6538 10.4554 10.4554 10.8025 10.8025 11.3883 11.3883 11.6813 11.6813 12.1698 12.1698 12.2150 12.2150 12.2796 12.2796 12.4104 12.4104 12.4895 12.4895 12.6498 12.6498 13.7378 13.7378 14.0683 14.0683 14.4551 14.4551 14.4765 14.4765 15.0684 15.0684 15.9157 15.9157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2228 0.1209 ( 2316 PWs) bands (ev): -42.7119 -42.7119 -42.6626 -42.6626 -19.4589 -19.4589 -19.3466 -19.3466 -18.8397 -18.8397 -18.7000 -18.7000 -18.5065 -18.5065 -18.4963 -18.4963 7.9434 7.9434 9.8212 9.8212 10.4769 10.4769 10.8355 10.8355 11.3297 11.3297 11.6222 11.6222 12.1123 12.1123 12.2349 12.2349 12.3502 12.3502 12.4844 12.4844 12.5225 12.5225 12.6657 12.6657 13.3430 13.3430 13.9499 13.9499 13.9916 13.9916 14.5796 14.5796 14.9679 14.9679 15.8029 15.8029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2228 0.2418 ( 2318 PWs) bands (ev): -42.7110 -42.7110 -42.6633 -42.6633 -19.4604 -19.4604 -19.3567 -19.3567 -18.8323 -18.8323 -18.7049 -18.7049 -18.5053 -18.5053 -18.4932 -18.4932 8.7348 8.7348 9.6673 9.6673 10.6429 10.6429 10.8468 10.8468 11.2963 11.2963 11.5505 11.5505 11.9772 11.9772 12.3101 12.3101 12.4085 12.4085 12.4371 12.4371 12.5755 12.5755 12.7087 12.7087 13.1178 13.1178 13.6547 13.6547 13.7118 13.7118 13.8630 13.8630 15.1021 15.1021 15.5436 15.5436 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.3341 0.0000 ( 2322 PWs) bands (ev): -42.6872 -42.6872 -42.6872 -42.6872 -19.4079 -19.4079 -19.4079 -19.4079 -18.7678 -18.7678 -18.7678 -18.7678 -18.5000 -18.5000 -18.5000 -18.5000 8.7585 8.7585 8.7585 8.7585 10.6595 10.6595 10.6595 10.6595 11.5191 11.5191 11.5191 11.5191 12.1404 12.1404 12.1404 12.1404 12.3164 12.3164 12.3164 12.3164 12.5996 12.5996 12.5996 12.5996 13.9243 13.9243 13.9243 13.9243 14.5360 14.5360 14.5360 14.5360 15.1507 15.1507 15.1507 15.1507 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.3341 0.1209 ( 2314 PWs) bands (ev): -42.6871 -42.6871 -42.6871 -42.6871 -19.4124 -19.4124 -19.4124 -19.4124 -18.7665 -18.7665 -18.7665 -18.7665 -18.4980 -18.4980 -18.4980 -18.4980 9.0176 9.0176 9.0176 9.0176 10.6517 10.6517 10.6517 10.6517 11.5101 11.5101 11.5101 11.5101 12.1506 12.1506 12.1506 12.1506 12.3649 12.3649 12.3649 12.3649 12.6182 12.6182 12.6182 12.6182 13.8061 13.8061 13.8061 13.8061 14.0212 14.0212 14.0212 14.0212 15.2255 15.2255 15.2255 15.2255 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.0000-0.3341 0.2418 ( 2322 PWs) bands (ev): -42.6870 -42.6870 -42.6870 -42.6870 -19.4198 -19.4198 -19.4198 -19.4198 -18.7645 -18.7645 -18.7645 -18.7645 -18.4947 -18.4947 -18.4947 -18.4947 9.6462 9.6462 9.6462 9.6462 10.4822 10.4822 10.4822 10.4822 11.4913 11.4913 11.4913 11.4913 12.1550 12.1550 12.1550 12.1550 12.4292 12.4292 12.4292 12.4292 12.6688 12.6688 12.6688 12.6688 13.2363 13.2363 13.2363 13.2363 13.6764 13.6764 13.6764 13.6764 15.1357 15.1357 15.1357 15.1357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.1250-0.0000-0.0000 ( 2294 PWs) bands (ev): -42.7283 -42.7283 -42.6285 -42.6285 -19.4950 -19.4950 -19.2532 -19.2532 -18.9388 -18.9388 -18.6128 -18.6128 -18.5756 -18.5756 -18.5687 -18.5687 6.9329 6.9329 10.0835 10.0835 10.7240 10.7240 10.7304 10.7304 10.7873 10.7873 11.8911 11.8911 12.0171 12.0171 12.2730 12.2730 12.3424 12.3424 12.5600 12.5600 12.8548 12.8548 13.1102 13.1102 13.1819 13.1819 14.2048 14.2048 14.5665 14.5665 14.6580 14.6580 14.9946 14.9946 16.2763 16.2763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7354 0.7354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1209 ( 2319 PWs) bands (ev): -42.7274 -42.7274 -42.6294 -42.6294 -19.4907 -19.4907 -19.2584 -19.2584 -18.9326 -18.9326 -18.6213 -18.6213 -18.5755 -18.5755 -18.5699 -18.5699 7.2421 7.2421 10.0081 10.0081 10.7764 10.7764 10.8381 10.8381 10.8673 10.8673 11.9277 11.9277 12.0271 12.0271 12.1269 12.1269 12.2639 12.2639 12.4267 12.4267 12.5567 12.5567 12.6187 12.6187 13.5982 13.5982 14.3590 14.3590 14.5202 14.5202 14.6656 14.6656 14.9490 14.9490 16.0670 16.0670 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000 0.2418 ( 2295 PWs) bands (ev): -42.7258 -42.7258 -42.6308 -42.6308 -19.4830 -19.4830 -19.2667 -19.2667 -18.9219 -18.9219 -18.6347 -18.6347 -18.5752 -18.5752 -18.5716 -18.5716 8.1052 8.1052 9.2624 9.2624 10.9338 10.9338 10.9877 10.9877 11.2448 11.2448 11.7414 11.7414 11.8513 11.8513 12.0116 12.0116 12.0595 12.0595 12.2178 12.2178 12.3425 12.3425 12.5193 12.5193 13.8659 13.8659 14.4481 14.4481 14.5565 14.5565 14.6653 14.6653 14.8423 14.8423 15.8449 15.8449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1114-0.0000 ( 2308 PWs) bands (ev): -42.7216 -42.7216 -42.6351 -42.6351 -19.4863 -19.4863 -19.2832 -19.2832 -18.9096 -18.9096 -18.6443 -18.6443 -18.5701 -18.5701 -18.5562 -18.5562 7.2017 7.2017 10.0898 10.0898 10.6767 10.6767 10.8193 10.8193 11.0407 11.0407 11.9412 11.9412 12.0365 12.0365 12.1432 12.1432 12.2739 12.2739 12.4689 12.4689 12.5632 12.5632 12.8371 12.8371 13.7753 13.7753 13.9524 13.9524 14.4866 14.4866 14.6160 14.6160 15.1241 15.1241 15.8511 15.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250 0.1114 0.1209 ( 2317 PWs) bands (ev): -42.7207 -42.7207 -42.6359 -42.6359 -19.4836 -19.4836 -19.2886 -19.2886 -18.9039 -18.9039 -18.6508 -18.6508 -18.5715 -18.5715 -18.5547 -18.5547 7.5023 7.5023 10.0738 10.0738 10.7658 10.7658 10.9115 10.9115 11.0252 11.0252 11.8490 11.8490 12.0094 12.0094 12.0899 12.0899 12.2144 12.2144 12.2973 12.2973 12.5391 12.5391 12.9720 12.9720 13.2432 13.2432 14.2310 14.2310 14.4448 14.4448 14.6558 14.6558 14.9843 14.9843 15.8104 15.8104 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2887 0.2887 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1114 0.2418 ( 2318 PWs) bands (ev): -42.7193 -42.7193 -42.6371 -42.6371 -19.4786 -19.4786 -19.2977 -19.2977 -18.8942 -18.8942 -18.6613 -18.6613 -18.5728 -18.5728 -18.5535 -18.5535 8.3379 8.3379 9.4397 9.4397 10.9912 10.9912 11.0757 11.0757 11.1823 11.1823 11.5978 11.5978 11.8669 11.8669 12.0691 12.0691 12.1522 12.1522 12.2068 12.2068 12.4275 12.4275 12.5503 12.5503 13.6868 13.6868 14.2039 14.2039 14.3445 14.3445 14.4280 14.4280 15.0222 15.0222 15.6388 15.6388 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7479 0.7479 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2228-0.0000 ( 2323 PWs) bands (ev): -42.7031 -42.7031 -42.6532 -42.6532 -19.4586 -19.4586 -19.3466 -19.3466 -18.8455 -18.8455 -18.7035 -18.7035 -18.5597 -18.5597 -18.5467 -18.5467 7.9629 7.9629 9.9374 9.9374 10.6427 10.6427 10.9889 10.9889 11.4636 11.4636 11.6540 11.6540 12.0233 12.0233 12.0880 12.0880 12.1551 12.1551 12.2021 12.2021 12.4263 12.4263 12.5441 12.5441 13.9429 13.9429 14.2957 14.2957 14.4317 14.4317 14.5252 14.5252 15.2169 15.2169 15.2441 15.2441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2228 0.1209 ( 2317 PWs) bands (ev): -42.7026 -42.7026 -42.6536 -42.6536 -19.4595 -19.4595 -19.3522 -19.3522 -18.8417 -18.8417 -18.7072 -18.7072 -18.5588 -18.5588 -18.5435 -18.5435 8.2380 8.2380 10.0755 10.0755 10.6734 10.6734 11.0186 11.0186 11.3191 11.3191 11.6114 11.6114 11.9655 11.9655 12.1299 12.1299 12.1778 12.1778 12.2645 12.2645 12.4647 12.4647 12.6645 12.6645 13.4149 13.4149 14.1763 14.1763 14.2432 14.2432 14.5529 14.5529 14.8787 14.8787 15.5914 15.5914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9575 0.9575 0.1414 0.1414 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2228 0.2418 ( 2320 PWs) bands (ev): -42.7017 -42.7017 -42.6543 -42.6543 -19.4607 -19.4607 -19.3614 -19.3614 -18.8357 -18.8357 -18.7129 -18.7129 -18.5566 -18.5566 -18.5393 -18.5393 8.9842 8.9842 9.8780 9.8780 10.8343 10.8343 10.9920 10.9920 11.3055 11.3055 11.4812 11.4812 11.8833 11.8833 12.1599 12.1599 12.2462 12.2462 12.3250 12.3250 12.4812 12.4812 12.6220 12.6220 13.1847 13.1847 13.7349 13.7349 14.0500 14.0500 14.1813 14.1813 15.0850 15.0850 15.5552 15.5552 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9401 0.9401 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3341 0.0000 ( 2318 PWs) bands (ev): -42.6781 -42.6781 -42.6780 -42.6780 -19.4114 -19.4114 -19.4094 -19.4094 -18.7763 -18.7763 -18.7697 -18.7697 -18.5516 -18.5516 -18.5472 -18.5472 9.0455 9.0455 9.0456 9.0456 10.8334 10.8334 10.8398 10.8398 11.5663 11.5663 11.6002 11.6002 11.9784 11.9784 11.9983 11.9983 12.2165 12.2165 12.2287 12.2287 12.3967 12.3967 12.4126 12.4126 14.1160 14.1160 14.1241 14.1241 14.6665 14.6665 14.6786 14.6786 14.9641 14.9641 14.9693 14.9693 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3341 0.1209 ( 2312 PWs) bands (ev): -42.6780 -42.6780 -42.6780 -42.6780 -19.4155 -19.4155 -19.4136 -19.4136 -18.7759 -18.7759 -18.7697 -18.7697 -18.5484 -18.5484 -18.5443 -18.5443 9.2778 9.2778 9.2780 9.2780 10.8159 10.8159 10.8197 10.8197 11.5241 11.5241 11.5615 11.5615 12.0171 12.0171 12.0251 12.0251 12.2416 12.2416 12.2536 12.2536 12.4505 12.4505 12.4815 12.4815 13.8780 13.8780 13.8825 13.8825 14.2348 14.2348 14.2378 14.2378 15.1230 15.1230 15.1338 15.1338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2345 0.2345 0.1970 0.1970 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.3341 0.2418 ( 2324 PWs) bands (ev): -42.6779 -42.6779 -42.6779 -42.6779 -19.4223 -19.4223 -19.4204 -19.4204 -18.7753 -18.7753 -18.7697 -18.7697 -18.5434 -18.5434 -18.5398 -18.5398 9.8308 9.8308 9.8310 9.8310 10.6449 10.6449 10.6457 10.6457 11.4563 11.4563 11.5053 11.5053 12.0593 12.0593 12.0747 12.0747 12.3202 12.3202 12.3424 12.3424 12.5059 12.5059 12.5637 12.5637 13.2324 13.2324 13.2403 13.2403 14.0137 14.0137 14.0170 14.0170 15.2623 15.2623 15.2792 15.2792 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k = 0.2500-0.0000-0.0000 ( 2322 PWs) bands (ev): -42.7053 -42.7053 -42.6067 -42.6067 -19.5025 -19.5025 -19.3084 -19.3084 -18.9185 -18.9185 -18.7177 -18.7177 -18.6875 -18.6875 -18.5910 -18.5910 7.9099 7.9099 10.7360 10.7360 10.8942 10.8942 11.0823 11.0823 11.1803 11.1803 11.7123 11.7123 11.8159 11.8159 12.0628 12.0628 12.1576 12.1576 12.4362 12.4362 12.8342 12.8342 13.0921 13.0921 13.2109 13.2109 13.2325 13.2325 14.4542 14.4542 14.8859 14.8859 15.6469 15.6469 15.6999 15.6999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.1209 ( 2327 PWs) bands (ev): -42.7044 -42.7044 -42.6076 -42.6076 -19.4985 -19.4985 -19.3116 -19.3116 -18.9126 -18.9126 -18.7174 -18.7174 -18.6901 -18.6901 -18.5974 -18.5974 8.1817 8.1817 10.6942 10.6942 10.9744 10.9744 11.1179 11.1179 11.2067 11.2067 11.6556 11.6556 11.8196 11.8196 11.8460 11.8460 12.0607 12.0607 12.3554 12.3554 12.4708 12.4708 12.5933 12.5933 13.6952 13.6952 13.8633 13.8633 14.5070 14.5070 14.8884 14.8884 15.5086 15.5086 15.5626 15.5626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.2418 ( 2313 PWs) bands (ev): -42.7029 -42.7029 -42.6090 -42.6090 -19.4914 -19.4914 -19.3170 -19.3170 -18.9023 -18.9023 -18.7161 -18.7161 -18.6950 -18.6950 -18.6081 -18.6081 8.9457 8.9457 10.0085 10.0085 11.1215 11.1215 11.2119 11.2119 11.4013 11.4013 11.4354 11.4354 11.6346 11.6346 11.7488 11.7488 12.0035 12.0035 12.1545 12.1545 12.2660 12.2660 12.3721 12.3721 14.3081 14.3081 14.5245 14.5245 14.5904 14.5904 14.8945 14.8945 15.0641 15.0641 15.5079 15.5079 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1114-0.0000 ( 2320 PWs) bands (ev): -42.6987 -42.6987 -42.6133 -42.6133 -19.4941 -19.4941 -19.3282 -19.3282 -18.9034 -18.9034 -18.7322 -18.7322 -18.6770 -18.6770 -18.5932 -18.5932 8.1435 8.1435 10.7761 10.7761 10.9850 10.9850 11.1752 11.1752 11.2220 11.2220 11.7149 11.7149 11.8315 11.8315 11.9430 11.9430 12.1063 12.1063 12.2912 12.2912 12.5524 12.5524 12.6505 12.6505 13.4144 13.4144 13.7951 13.7951 14.4746 14.4746 14.8750 14.8750 15.5473 15.5473 15.5731 15.5731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.1114 0.1209 ( 2322 PWs) bands (ev): -42.6979 -42.6979 -42.6140 -42.6140 -19.4915 -19.4915 -19.3318 -19.3318 -18.8991 -18.8991 -18.7335 -18.7335 -18.6781 -18.6781 -18.5957 -18.5957 8.3985 8.3985 10.7431 10.7431 10.9771 10.9771 11.1740 11.1740 11.2908 11.2908 11.5924 11.5924 11.7565 11.7565 11.8498 11.8498 12.0647 12.0647 12.1977 12.1977 12.4364 12.4364 12.8929 12.8929 13.2254 13.2254 14.1565 14.1565 14.5190 14.5190 14.8828 14.8828 15.2282 15.2282 15.6091 15.6091 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9897 0.9897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1114 0.2418 ( 2321 PWs) bands (ev): -42.6966 -42.6966 -42.6153 -42.6153 -19.4868 -19.4868 -19.3379 -19.3379 -18.8919 -18.8919 -18.7361 -18.7361 -18.6789 -18.6789 -18.6003 -18.6003 9.1083 9.1083 10.0793 10.0793 11.0987 11.0987 11.2431 11.2431 11.3494 11.3494 11.5168 11.5168 11.6195 11.6195 11.8327 11.8327 12.0213 12.0213 12.1299 12.1299 12.3156 12.3156 12.4644 12.4644 13.9553 13.9553 14.4304 14.4304 14.6254 14.6254 14.8553 14.8553 15.0084 15.0084 15.5862 15.5862 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500 0.2228-0.0000 ( 2312 PWs) bands (ev): -42.6806 -42.6806 -42.6313 -42.6313 -19.4686 -19.4686 -19.3750 -19.3750 -18.8658 -18.8658 -18.7693 -18.7693 -18.6516 -18.6516 -18.6028 -18.6028 8.8078 8.8078 10.7043 10.7043 11.0260 11.0260 11.3777 11.3777 11.4305 11.4305 11.5336 11.5336 11.6559 11.6559 11.8674 11.8674 11.9557 11.9557 12.0449 12.0449 12.2686 12.2686 12.4149 12.4149 13.8015 13.8015 14.2577 14.2577 14.5147 14.5147 14.8794 14.8794 15.3098 15.3098 15.3589 15.3589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0539 0.0539 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2228 0.1209 ( 2324 PWs) bands (ev): -42.6801 -42.6801 -42.6317 -42.6317 -19.4692 -19.4692 -19.3791 -19.3791 -18.8651 -18.8651 -18.7729 -18.7729 -18.6486 -18.6486 -18.5995 -18.5995 9.0096 9.0096 10.6535 10.6535 10.9826 10.9826 11.1177 11.1177 11.4625 11.4625 11.5900 11.5900 11.7040 11.7040 11.9062 11.9062 11.9925 11.9925 12.0971 12.0971 12.3431 12.3431 12.6636 12.6636 13.3936 13.3936 14.2345 14.2345 14.5588 14.5588 14.8786 14.8786 15.0833 15.0833 15.4504 15.4504 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2382 0.2382 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2228 0.2418 ( 2328 PWs) bands (ev): -42.6793 -42.6793 -42.6324 -42.6324 -19.4696 -19.4696 -19.3858 -19.3858 -18.8640 -18.8640 -18.7783 -18.7783 -18.6426 -18.6426 -18.5952 -18.5952 9.5506 9.5506 10.2373 10.2373 10.9514 10.9514 10.9723 10.9723 11.4639 11.4639 11.6789 11.6789 11.7172 11.7172 11.9542 11.9542 12.0689 12.0689 12.1780 12.1780 12.3552 12.3552 12.8093 12.8093 13.3075 13.3075 13.9070 13.9070 14.6499 14.6499 14.8991 14.8991 15.1834 15.1834 15.6825 15.6825 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3341 0.0000 ( 2318 PWs) bands (ev): -42.6559 -42.6559 -42.6559 -42.6559 -19.4285 -19.4285 -19.4253 -19.4253 -18.8232 -18.8232 -18.8120 -18.8120 -18.6274 -18.6274 -18.6195 -18.6195 9.7801 9.7801 9.7804 9.7804 11.1912 11.1912 11.2091 11.2091 11.6038 11.6038 11.6453 11.6453 11.7590 11.7590 11.8041 11.8041 11.9239 11.9239 11.9720 11.9720 12.1295 12.1295 12.1932 12.1932 14.2097 14.2097 14.2113 14.2113 14.8381 14.8381 14.8400 14.8400 15.0184 15.0184 15.0240 15.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6593 0.6593 0.6322 0.6322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3341 0.1209 ( 2332 PWs) bands (ev): -42.6558 -42.6558 -42.6558 -42.6558 -19.4316 -19.4316 -19.4285 -19.4285 -18.8255 -18.8255 -18.8150 -18.8150 -18.6216 -18.6216 -18.6145 -18.6145 9.8803 9.8803 9.8810 9.8810 11.0262 11.0262 11.0324 11.0324 11.6183 11.6183 11.6696 11.6696 11.8730 11.8730 11.8772 11.8772 11.9902 11.9902 11.9987 11.9987 12.2813 12.2813 12.3521 12.3521 13.9033 13.9033 13.9036 13.9036 14.8276 14.8276 14.8295 14.8295 15.0568 15.0568 15.0703 15.0703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.3341 0.2418 ( 2332 PWs) bands (ev): -42.6558 -42.6558 -42.6558 -42.6558 -19.4365 -19.4365 -19.4334 -19.4334 -18.8287 -18.8287 -18.8194 -18.8194 -18.6126 -18.6126 -18.6066 -18.6066 10.1012 10.1012 10.1048 10.1048 10.7659 10.7659 10.7676 10.7676 11.6323 11.6323 11.7145 11.7145 11.8842 11.8842 11.9054 11.9054 12.0701 12.0701 12.1479 12.1479 12.6989 12.6989 12.7486 12.7486 13.3343 13.3343 13.3361 13.3361 14.7545 14.7545 14.7598 14.7598 15.4462 15.4462 15.4662 15.4662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.0000 ( 2328 PWs) bands (ev): -42.6822 -42.6822 -42.5849 -42.5849 -19.5235 -19.5235 -19.3933 -19.3933 -18.9078 -18.9078 -18.8320 -18.8320 -18.7678 -18.7678 -18.5738 -18.5738 9.3146 9.3146 11.0250 11.0250 11.2243 11.2243 11.3369 11.3369 11.4778 11.4778 11.5216 11.5216 11.6332 11.6332 11.7289 11.7289 11.9868 11.9868 12.6661 12.6661 12.7977 12.7977 12.8017 12.8017 13.1751 13.1751 13.2778 13.2778 14.1805 14.1805 14.7835 14.7835 14.8978 14.8978 15.1810 15.1810 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9431 0.9431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1209 ( 2323 PWs) bands (ev): -42.6813 -42.6813 -42.5857 -42.5857 -19.5200 -19.5200 -19.3944 -19.3944 -18.9038 -18.9038 -18.8291 -18.8291 -18.7708 -18.7708 -18.5801 -18.5801 9.4911 9.4911 11.0353 11.0353 11.1477 11.1477 11.1836 11.1836 11.3359 11.3359 11.5455 11.5455 11.6315 11.6315 11.7932 11.7932 11.9742 11.9742 12.3716 12.3716 12.5914 12.5914 12.7039 12.7039 13.3894 13.3894 13.9168 13.9168 14.2885 14.2885 14.6186 14.6186 15.0462 15.0462 15.3910 15.3910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.2418 ( 2337 PWs) bands (ev): -42.6800 -42.6800 -42.5871 -42.5871 -19.5143 -19.5143 -19.3966 -19.3966 -18.8977 -18.8977 -18.8231 -18.8231 -18.7764 -18.7764 -18.5908 -18.5908 9.9809 9.9809 10.6878 10.6878 11.0091 11.0091 11.0903 11.0903 11.1277 11.1277 11.3936 11.3936 11.7208 11.7208 11.9123 11.9123 12.0005 12.0005 12.1432 12.1432 12.3302 12.3302 12.7264 12.7264 14.0382 14.0382 14.4521 14.4521 14.4685 14.4685 14.6589 14.6589 14.6770 14.6770 15.9518 15.9518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1114-0.0000 ( 2330 PWs) bands (ev): -42.6757 -42.6757 -42.5914 -42.5914 -19.5164 -19.5164 -19.4031 -19.4031 -18.9128 -18.9128 -18.8450 -18.8450 -18.7403 -18.7403 -18.5808 -18.5808 9.4635 9.4635 10.9951 10.9951 11.2394 11.2394 11.3268 11.3268 11.5206 11.5206 11.5624 11.5624 11.6916 11.6916 11.7095 11.7095 12.0435 12.0435 12.3221 12.3221 12.5951 12.5951 12.7496 12.7496 13.0994 13.0994 13.6576 13.6576 14.3033 14.3033 14.7331 14.7331 14.8694 14.8694 15.5927 15.5927 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1114 0.1209 ( 2327 PWs) bands (ev): -42.6749 -42.6749 -42.5921 -42.5921 -19.5140 -19.5140 -19.4047 -19.4047 -18.9117 -18.9117 -18.8443 -18.8443 -18.7392 -18.7392 -18.5842 -18.5842 9.5916 9.5916 10.8347 10.8347 11.1752 11.1752 11.2837 11.2837 11.3670 11.3670 11.4443 11.4443 11.6150 11.6150 11.8036 11.8036 12.1431 12.1431 12.3398 12.3398 12.6213 12.6213 12.7812 12.7812 13.2101 13.2101 13.9645 13.9645 14.3765 14.3765 14.6153 14.6153 15.2748 15.2748 15.5217 15.5217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.1114 0.2418 ( 2329 PWs) bands (ev): -42.6738 -42.6738 -42.5933 -42.5933 -19.5100 -19.5100 -19.4075 -19.4075 -18.9100 -18.9100 -18.8438 -18.8438 -18.7362 -18.7362 -18.5904 -18.5904 9.9350 9.9350 10.4754 10.4754 10.9274 10.9274 11.0370 11.0370 11.3955 11.3955 11.5128 11.5128 11.6382 11.6382 11.7798 11.7798 12.1771 12.1771 12.3528 12.3528 12.4192 12.4192 12.7542 12.7542 14.0300 14.0300 14.3799 14.3799 14.4395 14.4395 14.8022 14.8022 14.9944 14.9944 15.9665 15.9665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2228-0.0000 ( 2309 PWs) bands (ev): -42.6579 -42.6579 -42.6092 -42.6092 -19.4956 -19.4956 -19.4297 -19.4297 -18.9124 -18.9124 -18.8696 -18.8696 -18.6884 -18.6884 -18.6022 -18.6022 9.8769 9.8769 10.9276 10.9276 11.2077 11.2077 11.2654 11.2654 11.5480 11.5480 11.6034 11.6034 11.6778 11.6778 11.7364 11.7364 11.9815 11.9815 12.0980 12.0980 12.3958 12.3958 12.4741 12.4741 13.4294 13.4294 14.0833 14.0833 14.3607 14.3607 14.7862 14.7862 14.9668 14.9668 15.7135 15.7135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750 0.2228 0.1209 ( 2327 PWs) bands (ev): -42.6575 -42.6575 -42.6096 -42.6096 -19.4957 -19.4957 -19.4319 -19.4319 -18.9149 -18.9149 -18.8718 -18.8718 -18.6832 -18.6832 -18.6001 -18.6001 9.8728 9.8728 10.6560 10.6560 10.9368 10.9368 11.1213 11.1213 11.4137 11.4137 11.5308 11.5308 11.7995 11.7995 11.8723 11.8723 12.1233 12.1233 12.4274 12.4274 12.5758 12.5758 12.7813 12.7813 13.3292 13.3292 14.2193 14.2193 14.3448 14.3448 14.9732 14.9732 15.1502 15.1502 15.6756 15.6756 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4895 0.4895 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2228 0.2418 ( 2333 PWs) bands (ev): -42.6568 -42.6568 -42.6103 -42.6103 -19.4956 -19.4956 -19.4357 -19.4357 -18.9183 -18.9183 -18.8754 -18.8754 -18.6740 -18.6740 -18.5974 -18.5974 9.9281 9.9281 10.2894 10.2894 10.6814 10.6814 10.8759 10.8759 11.4070 11.4070 11.5311 11.5311 11.7621 11.7621 11.9589 11.9589 12.3479 12.3479 12.6393 12.6393 12.7529 12.7529 12.9896 12.9896 13.7923 13.7923 14.4701 14.4701 14.6517 14.6517 15.1208 15.1208 15.3392 15.3392 15.7156 15.7156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3341-0.0000 ( 2308 PWs) bands (ev): -42.6336 -42.6336 -42.6336 -42.6336 -19.4654 -19.4654 -19.4630 -19.4630 -18.8991 -18.8991 -18.8925 -18.8925 -18.6411 -18.6411 -18.6370 -18.6370 10.4524 10.4524 10.4561 10.4561 11.2377 11.2377 11.2391 11.2391 11.5175 11.5175 11.5353 11.5353 11.7291 11.7291 11.7434 11.7434 11.9376 11.9376 11.9816 11.9816 12.3899 12.3899 12.4292 12.4292 13.9480 13.9480 13.9491 13.9491 14.5942 14.5942 14.6036 14.6036 15.2076 15.2076 15.2195 15.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3341 0.1209 ( 2324 PWs) bands (ev): -42.6336 -42.6336 -42.6336 -42.6336 -19.4673 -19.4673 -19.4650 -19.4650 -18.9023 -18.9023 -18.8961 -18.8961 -18.6351 -18.6351 -18.6314 -18.6314 10.2776 10.2776 10.2812 10.2812 10.9182 10.9182 10.9190 10.9190 11.6284 11.6284 11.6372 11.6372 11.7506 11.7506 11.7518 11.7518 12.2900 12.2900 12.3287 12.3287 12.5784 12.5784 12.6351 12.6351 13.9677 13.9677 13.9718 13.9718 14.7267 14.7267 14.7293 14.7293 15.2756 15.2756 15.2837 15.2837 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.3341 0.2418 ( 2334 PWs) bands (ev): -42.6336 -42.6336 -42.6336 -42.6336 -19.4704 -19.4704 -19.4681 -19.4681 -18.9071 -18.9071 -18.9015 -18.9015 -18.6258 -18.6258 -18.6227 -18.6227 10.0783 10.0783 10.0836 10.0836 10.6498 10.6498 10.6502 10.6502 11.5931 11.5931 11.6173 11.6173 11.7176 11.7176 11.7279 11.7279 12.6764 12.6764 12.6776 12.6776 13.0586 13.0586 13.0953 13.0953 14.0075 14.0075 14.0133 14.0133 15.1596 15.1596 15.1621 15.1621 15.4504 15.4504 15.4639 15.4639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 ( 2336 PWs) bands (ev): -42.6726 -42.6726 -42.5757 -42.5757 -19.5377 -19.5377 -19.4369 -19.4369 -18.9208 -18.9208 -18.8554 -18.8554 -18.7917 -18.7917 -18.5666 -18.5666 10.4969 10.4969 10.8803 10.8803 11.1030 11.1030 11.4056 11.4056 11.4536 11.4536 11.4537 11.4537 11.5760 11.5760 11.6149 11.6149 11.9187 11.9187 12.7785 12.7785 12.7937 12.7937 13.1116 13.1116 13.2144 13.2144 13.2945 13.2945 14.0195 14.0195 14.3559 14.3559 14.4789 14.4789 14.9909 14.9909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.1209 ( 2328 PWs) bands (ev): -42.6717 -42.6717 -42.5766 -42.5766 -19.5346 -19.5346 -19.4373 -19.4373 -18.9190 -18.9190 -18.8500 -18.8500 -18.7948 -18.7948 -18.5726 -18.5726 10.5028 10.5028 10.8534 10.8534 11.0653 11.0653 11.1245 11.1245 11.2188 11.2188 11.3846 11.3846 11.8094 11.8094 11.9027 11.9027 11.9559 11.9559 12.3750 12.3750 12.6215 12.6215 13.3441 13.3441 13.4048 13.4048 13.5356 13.5356 14.1489 14.1489 14.1652 14.1652 14.8742 14.8742 15.3406 15.3406 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9941 0.9941 0.9808 0.9808 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2418 ( 2332 PWs) bands (ev): -42.6704 -42.6704 -42.5780 -42.5780 -19.5295 -19.5295 -19.4381 -19.4381 -18.9165 -18.9165 -18.8397 -18.8397 -18.8008 -18.8008 -18.5830 -18.5830 10.5720 10.5720 10.8004 10.8004 10.8423 10.8423 10.9455 10.9455 11.0534 11.0534 11.3012 11.3012 11.8350 11.8350 11.9192 11.9192 12.1536 12.1536 12.3669 12.3669 12.4739 12.4739 13.5380 13.5380 13.7854 13.7854 13.9607 13.9607 14.0061 14.0061 14.4112 14.4112 14.5334 14.5334 16.4697 16.4697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1114 0.0000 ( 2334 PWs) bands (ev): -42.6661 -42.6661 -42.5823 -42.5823 -19.5314 -19.5314 -19.4432 -19.4432 -18.9280 -18.9280 -18.8779 -18.8779 -18.7535 -18.7535 -18.5741 -18.5741 10.5096 10.5096 10.8672 10.8672 10.9698 10.9698 11.2341 11.2341 11.4447 11.4447 11.5908 11.5908 11.6819 11.6819 11.7500 11.7500 12.1691 12.1691 12.4719 12.4719 12.7803 12.7803 12.9974 12.9974 13.0572 13.0572 13.3811 13.3811 14.2669 14.2669 14.3674 14.3674 14.4121 14.4121 15.6326 15.6326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0281 0.0281 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1114 0.1209 ( 2324 PWs) bands (ev): -42.6654 -42.6654 -42.5830 -42.5830 -19.5293 -19.5293 -19.4439 -19.4439 -18.9283 -18.9283 -18.8766 -18.8766 -18.7513 -18.7513 -18.5775 -18.5775 10.3614 10.3614 10.7526 10.7526 10.9892 10.9892 11.1594 11.1594 11.3103 11.3103 11.3696 11.3696 11.7275 11.7275 11.8233 11.8233 12.3666 12.3666 12.4843 12.4843 12.7114 12.7114 13.2082 13.2082 13.2654 13.2654 13.5690 13.5690 14.0331 14.0331 14.4910 14.4910 15.1717 15.1717 15.5177 15.5177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1114 0.2418 ( 2328 PWs) bands (ev): -42.6642 -42.6642 -42.5842 -42.5842 -19.5257 -19.5257 -19.4454 -19.4454 -18.9287 -18.9287 -18.8755 -18.8755 -18.7466 -18.7466 -18.5837 -18.5837 10.2223 10.2223 10.6562 10.6562 10.6757 10.6757 10.8990 10.8990 11.4702 11.4702 11.5084 11.5084 11.6210 11.6210 11.7477 11.7477 12.2163 12.2163 12.4611 12.4611 13.0078 13.0078 13.6478 13.6478 13.7130 13.7130 13.8938 13.8938 14.0726 14.0726 14.6871 14.6871 14.9434 14.9434 16.4114 16.4114 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2228 0.0000 ( 2334 PWs) bands (ev): -42.6485 -42.6485 -42.6001 -42.6001 -19.5136 -19.5136 -19.4615 -19.4615 -18.9354 -18.9354 -18.9058 -18.9058 -18.6925 -18.6925 -18.5975 -18.5975 10.5605 10.5605 10.7851 10.7851 10.9004 10.9004 11.1061 11.1061 11.4979 11.4979 11.6429 11.6429 11.7412 11.7412 11.8278 11.8278 12.1305 12.1305 12.3238 12.3238 12.7230 12.7230 13.0169 13.0169 13.3249 13.3249 13.6655 13.6655 14.1689 14.1689 14.2156 14.2156 14.8329 14.8329 15.8430 15.8430 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9748 0.9748 0.5563 0.5563 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2228 0.1209 ( 2326 PWs) bands (ev): -42.6481 -42.6481 -42.6005 -42.6005 -19.5134 -19.5134 -19.4630 -19.4630 -18.9385 -18.9385 -18.9073 -18.9073 -18.6867 -18.6867 -18.5956 -18.5956 10.2417 10.2417 10.6580 10.6580 10.7057 10.7057 11.0413 11.0413 11.3492 11.3492 11.4690 11.4690 11.7616 11.7616 11.9494 11.9494 12.1707 12.1707 12.8037 12.8037 13.1752 13.1752 13.3183 13.3183 13.3899 13.3899 13.7123 13.7123 13.9621 13.9621 14.8377 14.8377 14.9561 14.9561 15.8273 15.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2228 0.2418 ( 2326 PWs) bands (ev): -42.6474 -42.6474 -42.6012 -42.6012 -19.5131 -19.5131 -19.4655 -19.4655 -18.9428 -18.9428 -18.9105 -18.9105 -18.6769 -18.6769 -18.5931 -18.5931 9.9639 9.9639 10.3257 10.3257 10.5225 10.5225 10.7993 10.7993 11.3426 11.3426 11.4613 11.4613 11.6843 11.6843 11.8920 11.8920 12.4712 12.4712 12.8551 12.8551 13.6678 13.6678 13.8178 13.8178 13.8851 13.8851 14.1049 14.1049 14.1798 14.1798 15.2269 15.2269 15.4752 15.4752 15.8052 15.8052 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9458 0.9458 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3341 0.0000 ( 2308 PWs) bands (ev): -42.6243 -42.6243 -42.6243 -42.6243 -19.4877 -19.4877 -19.4877 -19.4877 -18.9271 -18.9271 -18.9271 -18.9271 -18.6375 -18.6375 -18.6375 -18.6375 10.6548 10.6548 10.6548 10.6548 10.9985 10.9985 10.9985 10.9985 11.6019 11.6019 11.6019 11.6019 11.7214 11.7214 11.7214 11.7214 12.0937 12.0937 12.0937 12.0937 13.1085 13.1085 13.1085 13.1085 13.6939 13.6939 13.6939 13.6939 14.0654 14.0654 14.0654 14.0654 15.2376 15.2376 15.2376 15.2376 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 k =-0.5000-0.3341 0.1209 ( 2324 PWs) bands (ev): -42.6243 -42.6243 -42.6243 -42.6243 -19.4891 -19.4891 -19.4891 -19.4891 -18.9306 -18.9306 -18.9306 -18.9306 -18.6319 -18.6319 -18.6319 -18.6319 10.3464 10.3464 10.3464 10.3464 10.8093 10.8093 10.8093 10.8093 11.5681 11.5681 11.5681 11.5681 11.7114 11.7114 11.7114 11.7114 12.4354 12.4354 12.4354 12.4354 13.6054 13.6054 13.6054 13.6054 13.7176 13.7176 13.7176 13.7176 14.2694 14.2694 14.2694 14.2694 15.2781 15.2781 15.2781 15.2781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0235 0.0235 0.0235 0.0235 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3341 0.2418 ( 2340 PWs) bands (ev): -42.6243 -42.6243 -42.6243 -42.6243 -19.4914 -19.4914 -19.4914 -19.4914 -18.9358 -18.9358 -18.9358 -18.9358 -18.6230 -18.6230 -18.6230 -18.6230 10.0163 10.0163 10.0163 10.0163 10.5818 10.5818 10.5818 10.5818 11.5106 11.5106 11.5106 11.5106 11.6389 11.6389 11.6389 11.6389 12.8770 12.8770 12.8770 12.8770 13.7322 13.7322 13.7322 13.7322 14.5440 14.5440 14.5440 14.5440 14.7723 14.7723 14.7723 14.7723 15.4014 15.4014 15.4014 15.4014 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.2187 ev ! total energy = -440.67095517 Ry Harris-Foulkes estimate = -440.67095516 Ry estimated scf accuracy < 8.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -100.35560873 Ry hartree contribution = 89.48127494 Ry xc contribution = -120.61313464 Ry ewald contribution = -309.18313649 Ry smearing contrib. (-TS) = -0.00035024 Ry convergence has been achieved in 15 iterations Writing output data file TiNi.save init_run : 3.28s CPU 3.47s WALL ( 1 calls) electrons : 110.10s CPU 111.06s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.77s WALL ( 1 calls) potinit : 0.06s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 92.44s CPU 93.12s WALL ( 15 calls) sum_band : 14.53s CPU 14.67s WALL ( 15 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.13s WALL ( 16 calls) newd : 3.02s CPU 3.02s WALL ( 16 calls) mix_rho : 0.08s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.14s WALL ( 1860 calls) cegterg : 89.05s CPU 89.63s WALL ( 900 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.82s WALL ( 900 calls) addusdens : 1.22s CPU 1.22s WALL ( 15 calls) Called by *egterg: h_psi : 57.26s CPU 59.18s WALL ( 3760 calls) s_psi : 6.18s CPU 6.22s WALL ( 3760 calls) g_psi : 0.09s CPU 0.10s WALL ( 2800 calls) cdiaghg : 19.55s CPU 19.57s WALL ( 3700 calls) cegterg:over : 2.61s CPU 2.20s WALL ( 2800 calls) cegterg:upda : 0.47s CPU 0.71s WALL ( 2800 calls) cegterg:last : 0.26s CPU 0.33s WALL ( 915 calls) Called by h_psi: h_psi:vloc : 50.93s CPU 52.61s WALL ( 3760 calls) h_psi:vnl : 6.31s CPU 6.50s WALL ( 3760 calls) add_vuspsi : 3.16s CPU 3.83s WALL ( 3760 calls) General routines calbec : 4.20s CPU 3.41s WALL ( 4660 calls) fft : 0.32s CPU 0.35s WALL ( 480 calls) ffts : 0.04s CPU 0.03s WALL ( 124 calls) fftw : 58.20s CPU 58.74s WALL ( 600080 calls) interpolate : 0.10s CPU 0.11s WALL ( 124 calls) Parallel routines fft_scatter : 42.62s CPU 38.76s WALL ( 600684 calls) PWSCF : 1m57.46s CPU 2m 0.14s WALL This run was terminated on: 15:27:57 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=