Program PWSCF v.5.1.1 starts on 16Jul2015 at 16:44:54 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 Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4P 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 48 27 8 2172 941 154 Max 49 28 9 2178 964 157 Sum 1539 885 265 69603 30527 4961 bravais-lattice index = 14 lattice parameter (alat) = 5.4256 a.u. unit-cell volume = 584.3013 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 53.0000 Ry charge density cutoff = 368.0000 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)= 5.425592 celldm(2)= 1.782348 celldm(3)= 2.052593 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 1.782348 0.000000 ) a(3) = ( 0.000000 0.000000 2.052593 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.561058 -0.000000 ) b(3) = ( 0.000000 0.000000 0.487189 ) PseudoPot. # 1 for Ru read from file: /home/autes/Pseudo/Ru.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 0c52cdb75a9e7ce306835bb52173403e Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ru 16.00 101.07000 Ru( 1.00) P 5.00 30.97380 P( 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8911741 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0262965 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8911741 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0262965 ) 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 =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8911741 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0262965 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8911741 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.0262965 ) 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= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1217972), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2435943), wk = 0.0062500 k( 4) = ( 0.0000000 0.1122115 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1122115 0.1217972), wk = 0.0250000 k( 6) = ( 0.0000000 0.1122115 -0.2435943), wk = 0.0125000 k( 7) = ( 0.0000000 0.2244230 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2244230 0.1217972), wk = 0.0250000 k( 9) = ( 0.0000000 0.2244230 -0.2435943), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1217972), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2435943), wk = 0.0125000 k( 13) = ( 0.1250000 0.1122115 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1122115 0.1217972), wk = 0.0500000 k( 15) = ( 0.1250000 0.1122115 -0.2435943), wk = 0.0250000 k( 16) = ( 0.1250000 0.2244230 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2244230 0.1217972), wk = 0.0500000 k( 18) = ( 0.1250000 0.2244230 -0.2435943), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1217972), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2435943), wk = 0.0125000 k( 22) = ( 0.2500000 0.1122115 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1122115 0.1217972), wk = 0.0500000 k( 24) = ( 0.2500000 0.1122115 -0.2435943), wk = 0.0250000 k( 25) = ( 0.2500000 0.2244230 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2244230 0.1217972), wk = 0.0500000 k( 27) = ( 0.2500000 0.2244230 -0.2435943), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1217972), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2435943), wk = 0.0125000 k( 31) = ( 0.3750000 0.1122115 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1122115 0.1217972), wk = 0.0500000 k( 33) = ( 0.3750000 0.1122115 -0.2435943), wk = 0.0250000 k( 34) = ( 0.3750000 0.2244230 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2244230 0.1217972), wk = 0.0500000 k( 36) = ( 0.3750000 0.2244230 -0.2435943), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1217972), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2435943), wk = 0.0062500 k( 40) = ( -0.5000000 0.1122115 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1122115 0.1217972), wk = 0.0250000 k( 42) = ( -0.5000000 0.1122115 -0.2435943), wk = 0.0125000 k( 43) = ( -0.5000000 0.2244230 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2244230 0.1217972), wk = 0.0250000 k( 45) = ( -0.5000000 0.2244230 -0.2435943), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 69603 G-vectors FFT dimensions: ( 36, 60, 72) Smooth grid: 30527 G-vectors FFT dimensions: ( 25, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 272, 62) NL pseudopotentials 0.26 Mb ( 136, 124) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2178) G-vector shells 0.01 Mb ( 1113) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 272, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.79 Mb ( 6480, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 51.99807, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 63.4 Mb Self-consistent Calculation iteration # 1 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.21E-04, avg # of iterations = 1.1 total cpu time spent up to now is 16.9 secs total energy = -450.59099406 Ry Harris-Foulkes estimate = -450.78361301 Ry estimated scf accuracy < 0.48373342 Ry iteration # 2 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.30E-04, avg # of iterations = 2.5 total cpu time spent up to now is 23.7 secs total energy = -450.66838852 Ry Harris-Foulkes estimate = -450.72053310 Ry estimated scf accuracy < 0.19339574 Ry iteration # 3 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 2.1 total cpu time spent up to now is 30.0 secs total energy = -450.67984908 Ry Harris-Foulkes estimate = -450.69086826 Ry estimated scf accuracy < 0.03439973 Ry iteration # 4 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.62E-05, avg # of iterations = 2.2 total cpu time spent up to now is 36.2 secs total energy = -450.68266598 Ry Harris-Foulkes estimate = -450.68338406 Ry estimated scf accuracy < 0.00199718 Ry iteration # 5 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.84E-06, avg # of iterations = 6.0 total cpu time spent up to now is 46.1 secs total energy = -450.68311971 Ry Harris-Foulkes estimate = -450.68317348 Ry estimated scf accuracy < 0.00031187 Ry iteration # 6 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 52.1 secs total energy = -450.68313391 Ry Harris-Foulkes estimate = -450.68314615 Ry estimated scf accuracy < 0.00002803 Ry iteration # 7 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-08, avg # of iterations = 3.5 total cpu time spent up to now is 60.1 secs total energy = -450.68313741 Ry Harris-Foulkes estimate = -450.68314983 Ry estimated scf accuracy < 0.00003784 Ry iteration # 8 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.39E-08, avg # of iterations = 2.1 total cpu time spent up to now is 66.6 secs total energy = -450.68314305 Ry Harris-Foulkes estimate = -450.68314306 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.36E-10, avg # of iterations = 3.1 total cpu time spent up to now is 75.3 secs total energy = -450.68314321 Ry Harris-Foulkes estimate = -450.68314320 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 53.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 2.2 total cpu time spent up to now is 81.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3807 PWs) bands (ev): -58.3914 -58.3914 -58.3909 -58.3909 -30.7367 -30.7367 -30.7316 -30.7316 -27.4382 -27.4382 -27.4336 -27.4336 -27.2596 -27.2596 -27.2534 -27.2534 -0.0207 -0.0207 1.9835 1.9835 4.1087 4.1087 4.7071 4.7071 7.2610 7.2610 8.3329 8.3329 8.8955 8.8955 9.9210 9.9210 10.2497 10.2497 10.9794 10.9794 11.0627 11.0627 11.6022 11.6022 11.7975 11.7975 11.8374 11.8374 12.7072 12.7072 13.2031 13.2031 13.3556 13.3556 13.6167 13.6167 15.6012 15.6012 17.2084 17.2084 17.3838 17.3838 17.7230 17.7230 18.4632 18.4632 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218 ( 3816 PWs) bands (ev): -58.3913 -58.3913 -58.3910 -58.3910 -30.7360 -30.7360 -30.7323 -30.7323 -27.4375 -27.4375 -27.4343 -27.4343 -27.2588 -27.2588 -27.2544 -27.2544 0.2150 0.2150 1.6231 1.6231 4.1426 4.1426 4.6246 4.6246 7.3378 7.3378 8.6679 8.6679 8.9050 8.9050 9.0612 9.0612 10.0411 10.0411 11.3887 11.3887 11.5164 11.5164 11.7948 11.7948 11.8452 11.8452 12.2133 12.2133 12.8752 12.8752 13.1933 13.1933 13.3048 13.3048 13.4520 13.4520 16.0371 16.0371 17.1783 17.1783 17.2255 17.2255 17.3883 17.3883 18.0961 18.0961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2436 ( 3810 PWs) bands (ev): -58.3912 -58.3912 -58.3912 -58.3912 -30.7341 -30.7341 -30.7341 -30.7341 -27.4358 -27.4358 -27.4358 -27.4358 -27.2566 -27.2566 -27.2566 -27.2566 0.8534 0.8534 0.8534 0.8534 4.3818 4.3818 4.3818 4.3818 7.7192 7.7192 7.7192 7.7192 9.1838 9.1838 9.1838 9.1838 10.7423 10.7423 10.7423 10.7423 11.7931 11.7931 11.7931 11.7931 12.1183 12.1183 12.1183 12.1183 13.2506 13.2506 13.2506 13.2506 13.3880 13.3880 13.3880 13.3880 16.8278 16.8278 16.8278 16.8278 17.1435 17.1435 17.1435 17.1435 17.5940 17.5940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.0000 ( 3803 PWs) bands (ev): -58.3914 -58.3914 -58.3909 -58.3909 -30.7362 -30.7362 -30.7321 -30.7321 -27.4378 -27.4378 -27.4341 -27.4341 -27.2590 -27.2590 -27.2541 -27.2541 0.1917 0.1917 1.9677 1.9677 4.0276 4.0276 4.0919 4.0919 7.6633 7.6633 8.3507 8.3507 8.5962 8.5962 9.7362 9.7362 10.6720 10.6720 10.8563 10.8563 11.4182 11.4182 11.6995 11.6995 11.7774 11.7774 11.9777 11.9777 12.9091 12.9091 13.1405 13.1405 13.3086 13.3086 13.5570 13.5570 16.0669 16.0669 17.1157 17.1157 17.5560 17.5560 18.0630 18.0630 18.1913 18.1913 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122 0.1218 ( 3804 PWs) bands (ev): -58.3913 -58.3913 -58.3910 -58.3910 -30.7356 -30.7356 -30.7327 -30.7327 -27.4372 -27.4372 -27.4346 -27.4346 -27.2583 -27.2583 -27.2548 -27.2548 0.4215 0.4215 1.7162 1.7162 3.7361 3.7361 4.1813 4.1813 7.7804 7.7804 8.3620 8.3620 8.6215 8.6215 9.7523 9.7523 10.3357 10.3357 11.3874 11.3874 11.5195 11.5195 11.7267 11.7267 11.7710 11.7710 12.1966 12.1966 12.8414 12.8414 13.2269 13.2269 13.2891 13.2891 13.5037 13.5037 16.3836 16.3836 17.1044 17.1044 17.4482 17.4482 17.5442 17.5442 18.1714 18.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.2436 ( 3806 PWs) bands (ev): -58.3912 -58.3912 -58.3912 -58.3912 -30.7342 -30.7342 -30.7342 -30.7342 -27.4359 -27.4359 -27.4359 -27.4359 -27.2566 -27.2566 -27.2566 -27.2566 1.0349 1.0349 1.0349 1.0349 3.8900 3.8900 3.8900 3.8900 7.9300 7.9300 7.9300 7.9300 9.3906 9.3906 9.3906 9.3906 10.7644 10.7644 10.7644 10.7644 11.7249 11.7249 11.7249 11.7249 12.2961 12.2961 12.2961 12.2961 13.0005 13.0005 13.0005 13.0005 13.3558 13.3558 13.3558 13.3558 16.9849 16.9849 16.9849 16.9849 17.1046 17.1046 17.1046 17.1046 18.3955 18.3955 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.0000 ( 3816 PWs) bands (ev): -58.3912 -58.3912 -58.3911 -58.3911 -30.7350 -30.7350 -30.7334 -30.7334 -27.4368 -27.4368 -27.4353 -27.4353 -27.2576 -27.2576 -27.2557 -27.2557 0.7879 0.7879 1.5671 1.5671 3.6258 3.6258 3.8294 3.8294 7.5205 7.5205 7.6596 7.6596 9.7205 9.7205 9.9708 9.9708 10.6366 10.6366 10.6549 10.6549 11.6511 11.6511 11.6597 11.6597 12.0182 12.0182 12.4027 12.4027 12.9530 12.9530 13.0314 13.0314 13.3139 13.3139 13.4233 13.4233 17.1972 17.1972 17.3113 17.3113 18.0205 18.0205 18.3988 18.3988 18.5992 18.5992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244 0.1218 ( 3817 PWs) bands (ev): -58.3912 -58.3912 -58.3911 -58.3911 -30.7348 -30.7348 -30.7336 -30.7336 -27.4366 -27.4366 -27.4356 -27.4356 -27.2573 -27.2573 -27.2559 -27.2559 0.9921 0.9921 1.6437 1.6437 3.2041 3.2041 3.5728 3.5728 7.7427 7.7427 7.9952 7.9952 9.5166 9.5166 10.2934 10.2934 10.5382 10.5382 10.7995 10.7995 11.6201 11.6201 11.6436 11.6436 11.9771 11.9771 12.4446 12.4446 12.7518 12.7518 13.0918 13.0918 13.3617 13.3617 13.4722 13.4722 17.0313 17.0313 17.3265 17.3265 17.4464 17.4464 18.3374 18.3374 18.6615 18.6615 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.2436 ( 3824 PWs) bands (ev): -58.3912 -58.3912 -58.3912 -58.3912 -30.7342 -30.7342 -30.7342 -30.7342 -27.4361 -27.4361 -27.4361 -27.4361 -27.2566 -27.2566 -27.2566 -27.2566 1.4672 1.4672 1.4672 1.4672 3.0655 3.0655 3.0655 3.0655 8.0567 8.0567 8.0567 8.0567 10.0795 10.0795 10.0795 10.0795 10.6746 10.6746 10.6746 10.6746 11.6029 11.6029 11.6029 11.6029 11.8595 11.8595 11.8595 11.8595 13.2726 13.2726 13.2726 13.2726 13.4624 13.4624 13.4624 13.4624 16.7075 16.7075 16.7075 16.7075 17.7548 17.7548 17.7548 17.7548 19.0569 19.0569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000-0.0000 ( 3795 PWs) bands (ev): -58.3875 -58.3875 -58.3870 -58.3870 -30.7466 -30.7466 -30.7419 -30.7419 -27.4523 -27.4523 -27.4491 -27.4491 -27.2705 -27.2705 -27.2639 -27.2639 0.2381 0.2381 2.2022 2.2022 4.2474 4.2474 4.7892 4.7892 7.5280 7.5280 8.6532 8.6532 9.2011 9.2011 9.7129 9.7129 10.1014 10.1014 10.6313 10.6313 10.8326 10.8326 11.5903 11.5903 12.1379 12.1379 12.1993 12.1993 12.6393 12.6393 12.8853 12.8853 12.9857 12.9857 13.3704 13.3704 14.7974 14.7974 16.0609 16.0609 17.3288 17.3288 17.7393 17.7393 18.8827 18.8827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218 ( 3808 PWs) bands (ev): -58.3874 -58.3874 -58.3871 -58.3871 -30.7459 -30.7459 -30.7426 -30.7426 -27.4519 -27.4519 -27.4495 -27.4495 -27.2696 -27.2696 -27.2648 -27.2648 0.4711 0.4711 1.8544 1.8544 4.2739 4.2739 4.7159 4.7159 7.5948 7.5948 8.8921 8.8921 9.1981 9.1981 9.2640 9.2640 9.6653 9.6653 11.0720 11.0720 11.2927 11.2927 11.4836 11.4836 12.1213 12.1213 12.4362 12.4362 12.6194 12.6194 12.8047 12.8047 13.1899 13.1899 13.6122 13.6122 15.1700 15.1700 16.1017 16.1017 17.1920 17.1920 17.4278 17.4278 18.5056 18.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1250-0.0000-0.2436 ( 3804 PWs) bands (ev): -58.3872 -58.3872 -58.3872 -58.3872 -30.7443 -30.7443 -30.7442 -30.7442 -27.4512 -27.4512 -27.4501 -27.4501 -27.2679 -27.2679 -27.2667 -27.2667 1.1008 1.1008 1.1009 1.1009 4.4926 4.4926 4.4963 4.4963 7.9313 7.9313 7.9400 7.9400 9.3807 9.3807 9.3821 9.3821 10.3940 10.3940 10.4642 10.4642 11.7631 11.7631 11.9092 11.9092 12.1071 12.1071 12.1192 12.1192 12.5168 12.5168 12.5565 12.5565 13.7026 13.7026 13.7693 13.7693 15.8368 15.8368 15.8696 15.8696 17.3124 17.3124 17.3202 17.3202 17.9129 17.9139 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.0000 ( 3811 PWs) bands (ev): -58.3874 -58.3874 -58.3871 -58.3871 -30.7462 -30.7462 -30.7424 -30.7424 -27.4521 -27.4521 -27.4494 -27.4494 -27.2699 -27.2699 -27.2645 -27.2645 0.4409 0.4409 2.1578 2.1578 4.1897 4.1897 4.2848 4.2848 7.8128 7.8128 8.5751 8.5751 8.8828 8.8828 9.7335 9.7335 10.5812 10.5812 10.6359 10.6359 11.1594 11.1594 11.3024 11.3024 11.9832 11.9832 12.2061 12.2061 12.7343 12.7343 13.0695 13.0695 13.1969 13.1969 13.2903 13.2903 15.1965 15.1965 16.4231 16.4231 17.1186 17.1186 18.0753 18.0753 18.5136 18.5136 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122 0.1218 ( 3806 PWs) bands (ev): -58.3874 -58.3874 -58.3871 -58.3871 -30.7456 -30.7456 -30.7429 -30.7429 -27.4517 -27.4517 -27.4498 -27.4498 -27.2692 -27.2692 -27.2653 -27.2653 0.6675 0.6675 1.9248 1.9248 3.9131 3.9131 4.3448 4.3448 7.9393 7.9393 8.6266 8.6266 8.8303 8.8303 9.8221 9.8221 10.1337 10.1337 10.9102 10.9102 11.2248 11.2248 11.6578 11.6578 11.9879 11.9879 12.3103 12.3103 12.5866 12.5866 12.9719 12.9719 13.2947 13.2947 13.6042 13.6042 15.4202 15.4202 16.3777 16.3777 17.2472 17.2472 17.5422 17.5422 18.4145 18.4145 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.2436 ( 3812 PWs) bands (ev): -58.3872 -58.3872 -58.3872 -58.3872 -30.7443 -30.7443 -30.7443 -30.7443 -27.4512 -27.4512 -27.4503 -27.4503 -27.2678 -27.2678 -27.2668 -27.2668 1.2692 1.2692 1.2694 1.2694 4.0526 4.0526 4.0554 4.0554 8.1324 8.1324 8.1385 8.1385 9.5445 9.5445 9.5572 9.5572 10.3906 10.3906 10.4710 10.4710 11.4727 11.4727 11.5545 11.5545 12.4061 12.4061 12.4599 12.4599 12.6986 12.6986 12.7258 12.7258 13.4631 13.4631 13.5288 13.5288 16.0446 16.0446 16.0583 16.0583 17.0851 17.0851 17.0994 17.0994 18.4497 18.4527 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.0000 ( 3826 PWs) bands (ev): -58.3873 -58.3873 -58.3872 -58.3872 -30.7451 -30.7451 -30.7436 -30.7436 -27.4515 -27.4515 -27.4502 -27.4502 -27.2686 -27.2686 -27.2660 -27.2660 1.0068 1.0068 1.7419 1.7419 3.8875 3.8875 4.0334 4.0334 7.7290 7.7290 7.8958 7.8958 9.8081 9.8081 10.0318 10.0318 10.3898 10.3898 10.6133 10.6133 11.1299 11.1299 11.5583 11.5583 11.9930 11.9930 12.4302 12.4302 12.7459 12.7459 13.0096 13.0096 13.3293 13.3293 13.3950 13.3950 16.0783 16.0783 17.0701 17.0701 17.3831 17.3831 17.4292 17.4292 18.3410 18.3410 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244 0.1218 ( 3816 PWs) bands (ev): -58.3873 -58.3873 -58.3872 -58.3872 -30.7449 -30.7449 -30.7438 -30.7438 -27.4514 -27.4514 -27.4504 -27.4504 -27.2682 -27.2682 -27.2664 -27.2664 1.2056 1.2056 1.8152 1.8152 3.4661 3.4661 3.7942 3.7942 7.9645 7.9645 8.2244 8.2244 9.5416 9.5416 10.2457 10.2457 10.4671 10.4671 10.7157 10.7157 10.9040 10.9040 11.5171 11.5171 12.0758 12.0758 12.4731 12.4731 12.7183 12.7183 13.1169 13.1169 13.3514 13.3514 13.5390 13.5390 16.1052 16.1052 16.9975 16.9975 17.1239 17.1239 17.3752 17.3752 17.8092 17.8092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.2436 ( 3798 PWs) bands (ev): -58.3872 -58.3872 -58.3872 -58.3872 -30.7443 -30.7443 -30.7443 -30.7443 -27.4510 -27.4510 -27.4507 -27.4507 -27.2674 -27.2674 -27.2670 -27.2670 1.6579 1.6579 1.6582 1.6582 3.3119 3.3119 3.3131 3.3131 8.2893 8.2893 8.2907 8.2907 9.9387 9.9387 9.9637 9.9637 10.5425 10.5425 10.6293 10.6293 11.2094 11.2094 11.2805 11.2805 11.9226 11.9226 11.9289 11.9289 13.1800 13.1800 13.1882 13.1882 13.7351 13.7351 13.7471 13.7471 16.3231 16.3231 16.3316 16.3316 16.9850 16.9850 16.9929 16.9929 17.7650 17.7678 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.0000 ( 3807 PWs) bands (ev): -58.3780 -58.3780 -58.3776 -58.3776 -30.7715 -30.7715 -30.7680 -30.7680 -27.4990 -27.4990 -27.4972 -27.4972 -27.2824 -27.2824 -27.2759 -27.2759 0.9855 0.9855 2.8001 2.8001 4.6066 4.6066 4.9794 4.9794 8.2294 8.2294 8.9464 8.9464 9.4087 9.4087 9.7179 9.7179 9.7972 9.7972 10.1349 10.1349 10.7243 10.7243 11.0094 11.0094 11.6321 11.6321 12.3918 12.3918 12.5201 12.5201 12.7436 12.7436 12.8397 12.8397 13.0560 13.0560 14.4661 14.4661 14.9019 14.9019 17.0328 17.0328 17.1120 17.1120 17.7470 17.7470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000 0.1218 ( 3807 PWs) bands (ev): -58.3779 -58.3779 -58.3777 -58.3777 -30.7709 -30.7709 -30.7685 -30.7685 -27.4989 -27.4989 -27.4972 -27.4972 -27.2816 -27.2816 -27.2768 -27.2768 1.2102 1.2102 2.5042 2.5042 4.5930 4.5930 4.9243 4.9243 8.2062 8.2062 9.1143 9.1143 9.1649 9.1649 9.5031 9.5031 10.0054 10.0054 10.1559 10.1559 10.5798 10.5798 11.0963 11.0963 11.9829 11.9829 12.0535 12.0535 12.4142 12.4142 12.6817 12.6817 13.3226 13.3226 13.6362 13.6362 14.6183 14.6183 15.0372 15.0372 17.0739 17.0739 17.1681 17.1681 17.6458 17.6458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.0000-0.2436 ( 3818 PWs) bands (ev): -58.3778 -58.3778 -58.3778 -58.3778 -30.7699 -30.7699 -30.7697 -30.7697 -27.4988 -27.4988 -27.4973 -27.4973 -27.2802 -27.2802 -27.2783 -27.2783 1.8112 1.8112 1.8113 1.8113 4.7473 4.7473 4.7561 4.7561 8.3529 8.3529 8.3577 8.3577 9.7006 9.7006 9.7055 9.7055 9.7902 9.7902 9.8107 9.8107 11.2182 11.2182 11.2355 11.2355 11.9568 11.9568 11.9792 11.9792 12.3958 12.3958 12.4149 12.4149 13.6952 13.6952 13.7328 13.7328 15.1157 15.1157 15.1431 15.1431 17.3122 17.3122 17.3349 17.3349 17.5936 17.5936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.0000 ( 3815 PWs) bands (ev): -58.3779 -58.3779 -58.3776 -58.3776 -30.7712 -30.7712 -30.7684 -30.7684 -27.4989 -27.4989 -27.4973 -27.4973 -27.2819 -27.2819 -27.2765 -27.2765 1.1535 1.1535 2.6631 2.6631 4.6018 4.6018 4.8162 4.8162 8.1720 8.1720 8.7425 8.7425 9.3389 9.3389 9.7767 9.7767 9.9634 9.9634 10.6261 10.6261 10.7033 10.7033 11.1394 11.1394 11.5191 11.5191 12.1566 12.1566 12.4596 12.4596 12.6161 12.6161 12.7361 12.7361 12.9361 12.9361 14.8803 14.8803 15.5743 15.5743 16.8514 16.8514 17.3965 17.3965 17.6074 17.6074 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122 0.1218 ( 3797 PWs) bands (ev): -58.3779 -58.3779 -58.3777 -58.3777 -30.7707 -30.7707 -30.7688 -30.7688 -27.4988 -27.4988 -27.4974 -27.4974 -27.2812 -27.2812 -27.2772 -27.2772 1.3699 1.3699 2.4944 2.4944 4.3755 4.3755 4.7757 4.7757 8.2801 8.2801 8.8703 8.8703 9.2151 9.2151 9.5074 9.5074 10.1525 10.1525 10.3470 10.3470 10.7253 10.7253 11.3699 11.3699 11.8447 11.8447 11.9565 11.9565 12.1330 12.1330 12.9306 12.9306 13.0965 13.0965 13.4856 13.4856 14.8401 14.8401 15.4518 15.4518 17.0584 17.0584 17.1761 17.1761 17.3472 17.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.2436 ( 3796 PWs) bands (ev): -58.3778 -58.3778 -58.3778 -58.3778 -30.7698 -30.7698 -30.7697 -30.7697 -27.4987 -27.4987 -27.4975 -27.4975 -27.2800 -27.2800 -27.2785 -27.2785 1.9318 1.9318 1.9319 1.9319 4.4739 4.4739 4.4803 4.4803 8.5422 8.5422 8.5469 8.5469 9.3048 9.3048 9.3101 9.3101 10.2807 10.2807 10.2951 10.2951 11.0952 11.0952 11.0992 11.0992 11.8714 11.8714 11.9051 11.9051 12.7021 12.7021 12.7079 12.7079 13.4927 13.4927 13.5367 13.5367 15.2977 15.2977 15.2996 15.2996 16.8237 16.8237 16.8265 16.8265 17.6583 17.6601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.0000 ( 3809 PWs) bands (ev): -58.3778 -58.3778 -58.3777 -58.3777 -30.7704 -30.7704 -30.7692 -30.7692 -27.4988 -27.4988 -27.4975 -27.4975 -27.2807 -27.2807 -27.2778 -27.2778 1.6144 1.6144 2.2128 2.2128 4.5868 4.5868 4.6389 4.6389 8.2246 8.2246 8.4424 8.4424 9.2896 9.2896 9.5690 9.5690 10.3692 10.3692 10.5141 10.5141 11.1184 11.1184 11.2312 11.2312 11.7501 11.7501 12.1771 12.1771 12.2088 12.2088 12.4509 12.4509 12.6679 12.6679 12.9695 12.9695 15.5425 15.5425 15.9487 15.9487 16.9718 16.9718 17.0252 17.0252 18.1507 18.1507 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 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 0.2244 0.1218 ( 3805 PWs) bands (ev): -58.3778 -58.3778 -58.3777 -58.3777 -30.7702 -30.7702 -30.7694 -30.7694 -27.4986 -27.4986 -27.4977 -27.4977 -27.2803 -27.2803 -27.2782 -27.2782 1.7960 1.7960 2.2816 2.2816 4.1949 4.1949 4.4275 4.4275 8.4759 8.4759 8.6324 8.6324 9.1705 9.1705 9.4064 9.4064 10.3703 10.3703 10.5419 10.5419 11.0220 11.0220 11.4541 11.4541 11.7516 11.7516 11.9166 11.9166 12.3895 12.3895 12.7234 12.7234 13.0956 13.0956 13.1937 13.1937 15.2758 15.2758 15.7622 15.7622 16.6664 16.6664 17.1347 17.1347 17.5891 17.5891 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.2436 ( 3794 PWs) bands (ev): -58.3778 -58.3778 -58.3778 -58.3778 -30.7698 -30.7698 -30.7698 -30.7698 -27.4984 -27.4984 -27.4979 -27.4979 -27.2795 -27.2795 -27.2790 -27.2790 2.1796 2.1796 2.1799 2.1799 4.0126 4.0126 4.0148 4.0148 8.8260 8.8260 8.8272 8.8272 9.0447 9.0447 9.0448 9.0448 10.7254 10.7254 10.7501 10.7501 10.8951 10.8951 10.9447 10.9447 11.8360 11.8360 11.8786 11.8786 12.8615 12.8615 12.8703 12.8703 13.4506 13.4506 13.4656 13.4656 15.2011 15.2011 15.2166 15.2166 16.8480 16.8480 16.8593 16.8593 17.5272 17.5293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.0000 ( 3794 PWs) bands (ev): -58.3684 -58.3684 -58.3682 -58.3682 -30.7976 -30.7976 -30.7957 -30.7957 -27.5552 -27.5552 -27.5540 -27.5540 -27.2809 -27.2809 -27.2770 -27.2770 2.1152 2.1152 3.4750 3.4750 4.9961 4.9961 5.1467 5.1467 7.9428 7.9428 8.6196 8.6196 8.9209 8.9209 9.2181 9.2181 9.7100 9.7100 10.5360 10.5360 10.6640 10.6640 10.9136 10.9136 11.5544 11.5544 11.9451 11.9451 12.4798 12.4798 12.8865 12.8865 12.9428 12.9428 13.0403 13.0403 14.8131 14.8131 14.9166 14.9166 16.6764 16.6764 16.8977 16.8977 17.2452 17.2452 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000 0.1218 ( 3809 PWs) bands (ev): -58.3684 -58.3684 -58.3682 -58.3682 -30.7973 -30.7973 -30.7960 -30.7960 -27.5553 -27.5553 -27.5539 -27.5539 -27.2805 -27.2805 -27.2775 -27.2775 2.3230 2.3230 3.3505 3.3505 4.8621 4.8621 5.0827 5.0827 7.8260 7.8260 8.5141 8.5141 8.7576 8.7576 9.3991 9.3991 9.5898 9.5898 10.2407 10.2407 10.9352 10.9352 11.3956 11.3956 12.0359 12.0359 12.0875 12.0875 12.1584 12.1584 12.4656 12.4656 13.0023 13.0023 13.3241 13.3241 14.8928 14.8928 15.0450 15.0450 16.5822 16.5822 17.1865 17.1865 17.3488 17.3488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3750-0.0000-0.2436 ( 3804 PWs) bands (ev): -58.3683 -58.3683 -58.3683 -58.3683 -30.7968 -30.7968 -30.7966 -30.7966 -27.5553 -27.5553 -27.5539 -27.5539 -27.2799 -27.2799 -27.2781 -27.2781 2.8528 2.8528 2.8545 2.8545 4.9069 4.9069 4.9159 4.9159 7.9422 7.9422 7.9517 7.9517 8.8877 8.8877 8.9120 8.9120 10.4381 10.4381 10.4813 10.4813 11.1985 11.1985 11.2207 11.2207 11.6386 11.6386 11.6905 11.6905 12.3688 12.3688 12.4060 12.4060 13.5407 13.5407 13.5737 13.5737 15.1772 15.1772 15.1974 15.1974 16.2965 16.2965 16.3108 16.3108 17.8164 17.8177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.0000 ( 3795 PWs) bands (ev): -58.3684 -58.3684 -58.3682 -58.3682 -30.7975 -30.7975 -30.7959 -30.7959 -27.5552 -27.5552 -27.5540 -27.5540 -27.2807 -27.2807 -27.2773 -27.2773 2.1946 2.1946 3.2082 3.2082 5.0903 5.0903 5.4445 5.4445 8.1473 8.1473 8.5601 8.5601 8.5811 8.5811 9.2464 9.2464 9.9973 9.9973 10.4003 10.4003 10.6422 10.6422 10.7454 10.7454 11.5776 11.5776 11.9761 11.9761 12.2652 12.2652 12.3889 12.3889 12.5635 12.5635 13.0407 13.0407 15.1354 15.1354 15.4416 15.4416 17.0589 17.0589 17.1614 17.1614 17.2036 17.2036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122 0.1218 ( 3803 PWs) bands (ev): -58.3684 -58.3684 -58.3683 -58.3683 -30.7972 -30.7972 -30.7961 -30.7961 -27.5552 -27.5552 -27.5541 -27.5541 -27.2803 -27.2803 -27.2777 -27.2777 2.3879 2.3879 3.1747 3.1747 4.9151 4.9151 5.2750 5.2750 7.9787 7.9787 8.4409 8.4409 8.7267 8.7267 9.3087 9.3087 9.6910 9.6910 10.1690 10.1690 10.8565 10.8565 11.3129 11.3129 11.4739 11.4739 12.0369 12.0369 12.3237 12.3237 12.5258 12.5258 12.8819 12.8819 13.2849 13.2849 15.0011 15.0011 15.3937 15.3937 16.6505 16.6505 16.9965 16.9965 17.3870 17.3870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.2436 ( 3814 PWs) bands (ev): -58.3683 -58.3683 -58.3683 -58.3683 -30.7968 -30.7968 -30.7966 -30.7966 -27.5552 -27.5552 -27.5541 -27.5541 -27.2798 -27.2798 -27.2783 -27.2783 2.8487 2.8487 2.8505 2.8505 4.9375 4.9375 4.9434 4.9434 8.1093 8.1093 8.1185 8.1185 8.8089 8.8089 8.8205 8.8205 10.2554 10.2554 10.2851 10.2851 10.9206 10.9206 10.9705 10.9705 11.9283 11.9283 11.9307 11.9307 12.3504 12.3504 12.3687 12.3687 13.5087 13.5087 13.5360 13.5360 15.1755 15.1755 15.1957 15.1957 16.5056 16.5056 16.5337 16.5337 17.8465 17.8495 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.0000 ( 3802 PWs) bands (ev): -58.3683 -58.3683 -58.3683 -58.3683 -30.7972 -30.7972 -30.7962 -30.7962 -27.5551 -27.5551 -27.5542 -27.5542 -27.2802 -27.2802 -27.2778 -27.2778 2.4199 2.4199 2.7721 2.7721 5.3713 5.3713 5.6587 5.6587 8.4179 8.4179 8.5862 8.5862 8.6187 8.6187 9.3871 9.3871 9.8120 9.8120 9.8818 9.8818 10.4286 10.4286 10.4791 10.4791 11.5950 11.5950 11.8478 11.8478 12.1217 12.1217 12.2129 12.2129 12.6269 12.6269 12.7416 12.7416 15.5962 15.5962 15.6726 15.6726 17.2524 17.2524 17.3006 17.3006 17.6917 17.6917 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244 0.1218 ( 3804 PWs) bands (ev): -58.3683 -58.3683 -58.3683 -58.3683 -30.7970 -30.7970 -30.7964 -30.7964 -27.5550 -27.5550 -27.5543 -27.5543 -27.2799 -27.2799 -27.2782 -27.2782 2.5699 2.5699 2.8488 2.8488 5.1544 5.1544 5.3865 5.3865 8.1527 8.1527 8.2997 8.2997 8.9179 8.9179 9.4822 9.4822 9.6112 9.6112 9.7853 9.7853 10.7223 10.7223 11.0397 11.0397 11.3641 11.3641 11.6860 11.6860 12.2108 12.2108 12.4307 12.4307 13.0447 13.0447 13.2183 13.2183 15.3385 15.3385 15.5351 15.5351 16.9600 16.9600 17.0944 17.0944 17.6650 17.6650 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.2436 ( 3818 PWs) bands (ev): -58.3683 -58.3683 -58.3683 -58.3683 -30.7968 -30.7968 -30.7967 -30.7967 -27.5549 -27.5549 -27.5544 -27.5544 -27.2794 -27.2794 -27.2788 -27.2788 2.8390 2.8390 2.8399 2.8399 5.0138 5.0138 5.0152 5.0152 8.1073 8.1073 8.1078 8.1078 9.0141 9.0141 9.0277 9.0277 10.1245 10.1245 10.1375 10.1375 10.4891 10.4891 10.4963 10.4963 12.0679 12.0679 12.0691 12.0691 12.3393 12.3393 12.3470 12.3470 13.4732 13.4732 13.4862 13.4862 15.1247 15.1247 15.1389 15.1389 16.8271 16.8271 16.8423 16.8423 18.1860 18.1861 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 ( 3812 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8083 -30.8083 -30.8083 -30.8083 -27.5791 -27.5791 -27.5791 -27.5791 -27.2770 -27.2770 -27.2770 -27.2770 3.2730 3.2730 3.2730 3.2730 5.1816 5.1816 5.1816 5.1816 7.6636 7.6636 7.6636 7.6636 8.9839 8.9839 8.9839 8.9839 10.1794 10.1794 10.1794 10.1794 11.2473 11.2473 11.2473 11.2473 11.3118 11.3118 11.3118 11.3118 12.7670 12.7670 12.7670 12.7670 13.0613 13.0613 13.0613 13.0613 15.1851 15.1851 15.1851 15.1851 16.9635 16.9635 16.9635 16.9635 17.7173 17.7173 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1218 ( 3796 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8084 -30.8084 -30.8082 -30.8082 -27.5795 -27.5795 -27.5786 -27.5786 -27.2776 -27.2776 -27.2763 -27.2763 3.4164 3.4164 3.4209 3.4209 5.0141 5.0141 5.0183 5.0183 7.3482 7.3482 7.3637 7.3637 9.1559 9.1559 9.1564 9.1564 10.2839 10.2839 10.3149 10.3149 10.9011 10.9011 10.9060 10.9060 12.1165 12.1165 12.1603 12.1603 12.5420 12.5420 12.5452 12.5452 12.8662 12.8662 12.8717 12.8717 15.2735 15.2735 15.2900 15.2900 16.5457 16.5457 16.5967 16.5967 17.8697 17.8704 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.2436 ( 3816 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8084 -30.8084 -30.8082 -30.8082 -27.5797 -27.5797 -27.5785 -27.5785 -27.2779 -27.2779 -27.2761 -27.2761 3.6054 3.6054 3.6134 3.6134 4.7972 4.7972 4.8004 4.8004 7.1280 7.1280 7.1463 7.1463 9.0808 9.0808 9.0976 9.0976 10.9257 10.9257 10.9749 10.9749 11.3145 11.3145 11.3353 11.3353 11.3451 11.3451 11.3673 11.3673 11.9299 11.9299 11.9345 11.9345 13.8294 13.8294 13.8650 13.8650 15.3368 15.3368 15.3407 15.3407 15.9031 15.9031 15.9180 15.9180 17.9793 17.9793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122 0.0000 ( 3802 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8085 -30.8085 -30.8080 -30.8080 -27.5793 -27.5793 -27.5789 -27.5789 -27.2776 -27.2776 -27.2764 -27.2764 3.1323 3.1323 3.1336 3.1336 5.4780 5.4780 5.5047 5.5047 7.9462 7.9462 7.9483 7.9483 8.7762 8.7762 8.7829 8.7829 10.0468 10.0468 10.0610 10.0610 10.5201 10.5201 10.5413 10.5413 11.9838 11.9838 12.0233 12.0233 12.1639 12.1639 12.1766 12.1766 12.9665 12.9665 12.9817 12.9817 15.4919 15.4919 15.5461 15.5461 16.9350 16.9350 16.9818 16.9818 17.8993 17.8993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122 0.1218 ( 3808 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8085 -30.8085 -30.8081 -30.8081 -27.5795 -27.5795 -27.5787 -27.5787 -27.2776 -27.2776 -27.2763 -27.2763 3.2272 3.2272 3.2907 3.2907 5.2128 5.2128 5.4716 5.4716 7.4300 7.4300 7.6425 7.6425 9.1364 9.1364 9.3237 9.3237 9.4466 9.4466 9.7044 9.7044 11.1205 11.1205 11.2345 11.2345 11.5808 11.5808 12.0314 12.0314 12.0953 12.0953 12.4533 12.4533 13.1265 13.1265 13.1861 13.1861 15.2918 15.2918 15.5760 15.5760 16.4793 16.4793 17.0600 17.0600 17.8193 17.8193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1122-0.2436 ( 3804 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8084 -30.8084 -30.8082 -30.8082 -27.5796 -27.5796 -27.5786 -27.5786 -27.2777 -27.2777 -27.2763 -27.2763 3.4057 3.4057 3.4117 3.4117 5.1439 5.1439 5.1490 5.1490 7.3013 7.3013 7.3247 7.3247 9.0090 9.0090 9.0208 9.0208 10.1946 10.1946 10.2108 10.2108 10.7617 10.7617 10.7644 10.7644 12.1116 12.1116 12.1425 12.1425 12.2355 12.2355 12.2776 12.2776 13.4178 13.4178 13.4454 13.4454 15.3588 15.3588 15.3874 15.3874 16.4835 16.4835 16.4964 16.4964 17.9842 17.9843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244 0.0000 ( 3782 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8087 -30.8087 -30.8079 -30.8079 -27.5794 -27.5794 -27.5788 -27.5788 -27.2779 -27.2779 -27.2760 -27.2760 2.9524 2.9524 2.9528 2.9528 6.0360 6.0360 6.0858 6.0858 8.2009 8.2009 8.2169 8.2169 8.7237 8.7237 8.7310 8.7310 9.4928 9.4928 9.5158 9.5158 10.2762 10.2762 10.3108 10.3108 11.5414 11.5414 11.6509 11.6509 12.1279 12.1279 12.2326 12.2326 12.6850 12.6850 12.7497 12.7497 15.8932 15.8932 15.9135 15.9135 17.1865 17.1865 17.2227 17.2227 18.1016 18.1026 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244 0.1218 ( 3800 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8086 -30.8086 -30.8080 -30.8080 -27.5794 -27.5794 -27.5788 -27.5788 -27.2777 -27.2777 -27.2763 -27.2763 3.0474 3.0474 3.0745 3.0745 5.8005 5.8005 5.9931 5.9931 7.8336 7.8336 7.8496 7.8496 8.4813 8.4813 8.9641 8.9641 9.3961 9.3961 9.5869 9.5869 10.7683 10.7683 10.9462 10.9462 11.1470 11.1470 11.5817 11.5817 12.1690 12.1690 12.3503 12.3503 13.1593 13.1593 13.3825 13.3825 15.6457 15.6457 15.7764 15.7764 16.8934 16.8934 16.9845 16.9845 17.9582 17.9582 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2244-0.2436 ( 3820 PWs) bands (ev): -58.3644 -58.3644 -58.3644 -58.3644 -30.8084 -30.8084 -30.8083 -30.8083 -27.5793 -27.5793 -27.5789 -27.5789 -27.2773 -27.2773 -27.2768 -27.2768 3.1838 3.1838 3.1860 3.1860 5.6896 5.6896 5.6948 5.6948 7.6088 7.6088 7.6292 7.6292 8.5684 8.5684 8.5712 8.5712 9.8485 9.8485 9.8765 9.8765 10.4375 10.4375 10.4510 10.4510 11.9834 11.9834 11.9913 11.9913 12.3611 12.3611 12.3631 12.3631 13.5822 13.5822 13.5855 13.5855 15.4571 15.4571 15.4751 15.4751 16.8036 16.8036 16.8140 16.8140 18.2093 18.2093 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 14.1645 ev ! total energy = -450.68314325 Ry Harris-Foulkes estimate = -450.68314323 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -161.12071198 Ry hartree contribution = 108.80020525 Ry xc contribution = -75.98906459 Ry ewald contribution = -322.37357193 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file P2Ru.save init_run : 2.73s CPU 2.89s WALL ( 1 calls) electrons : 76.99s CPU 77.62s WALL ( 1 calls) Called by init_run: wfcinit : 2.24s CPU 2.28s WALL ( 1 calls) potinit : 0.05s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 65.71s CPU 66.13s WALL ( 11 calls) sum_band : 10.12s CPU 10.21s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.08s WALL ( 11 calls) newd : 1.10s CPU 1.11s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.12s WALL ( 1035 calls) cegterg : 63.55s CPU 63.96s WALL ( 495 calls) Called by sum_band: sum_band:bec : 0.66s CPU 0.82s WALL ( 495 calls) addusdens : 0.45s CPU 0.45s WALL ( 11 calls) Called by *egterg: h_psi : 42.82s CPU 43.78s WALL ( 1877 calls) s_psi : 2.96s CPU 2.93s WALL ( 1877 calls) g_psi : 0.10s CPU 0.09s WALL ( 1337 calls) cdiaghg : 13.30s CPU 13.03s WALL ( 1787 calls) cegterg:over : 2.14s CPU 1.92s WALL ( 1337 calls) cegterg:upda : 0.49s CPU 0.81s WALL ( 1337 calls) cegterg:last : 0.23s CPU 0.37s WALL ( 495 calls) Called by h_psi: h_psi:vloc : 39.35s CPU 39.99s WALL ( 1877 calls) h_psi:vnl : 3.44s CPU 3.72s WALL ( 1877 calls) add_vuspsi : 1.51s CPU 1.93s WALL ( 1877 calls) General routines calbec : 2.60s CPU 2.38s WALL ( 2372 calls) fft : 0.18s CPU 0.22s WALL ( 335 calls) ffts : 0.04s CPU 0.02s WALL ( 88 calls) fftw : 46.15s CPU 45.66s WALL ( 375884 calls) interpolate : 0.07s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 36.39s CPU 30.58s WALL ( 376307 calls) PWSCF : 1m23.66s CPU 1m26.05s WALL This run was terminated on: 16:46:20 16Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=