Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 98 57 15 9922 4379 633 Max 99 58 16 9935 4401 642 Sum 3559 2063 573 357417 158037 22973 bravais-lattice index = 14 lattice parameter (alat) = 10.1932 a.u. unit-cell volume = 3629.7895 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 156.00 number of Kohn-Sham states= 188 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.193182 celldm(2)= 1.327030 celldm(3)= 2.582684 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 1.327030 0.000000 ) a(3) = ( 0.000000 0.000000 2.582684 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.753562 -0.000000 ) b(3) = ( 0.000000 0.000000 0.387194 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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. # 4 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) K 9.00 39.09830 K( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6635150 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2913422 ) 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 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6635150 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2913422 ) 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 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6635150 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.2913422 ) 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 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6635150 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2913422 ) 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 and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1290647), wk = 0.0333333 k( 3) = ( 0.0000000 0.1883906 -0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.1883906 0.1290647), wk = 0.0666667 k( 5) = ( 0.0000000 -0.3767812 0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.3767812 0.1290647), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.1290647), wk = 0.0666667 k( 9) = ( 0.2000000 0.1883906 -0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.1883906 0.1290647), wk = 0.1333333 k( 11) = ( 0.2000000 -0.3767812 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.3767812 0.1290647), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.1290647), wk = 0.0666667 k( 15) = ( 0.4000000 0.1883906 -0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.1883906 0.1290647), wk = 0.1333333 k( 17) = ( 0.4000000 -0.3767812 -0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.3767812 0.1290647), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0666667 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 7) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 9) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.3333333), wk = 0.1333333 k( 11) = ( 0.2000000 -0.5000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 13) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0333333 k( 14) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 16) = ( 0.4000000 0.2500000 0.3333333), wk = 0.1333333 k( 17) = ( 0.4000000 -0.5000000 0.0000000), wk = 0.0333333 k( 18) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 357417 G-vectors FFT dimensions: ( 60, 80, 160) Smooth grid: 158037 G-vectors FFT dimensions: ( 45, 60, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.25 Mb ( 1132, 188) NL pseudopotentials 4.49 Mb ( 566, 520) Each V/rho on FFT grid 0.37 Mb ( 24000) Each G-vector array 0.08 Mb ( 9931) G-vector shells 0.04 Mb ( 4942) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 12.99 Mb ( 1132, 752) Each subspace H/S matrix 0.54 Mb ( 188, 188) Each matrix 2.98 Mb ( 520, 2, 188) Arrays for rho mixing 2.93 Mb ( 24000, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 155.81084, renormalised to 156.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 15.9 secs per-process dynamical memory: 134.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 total cpu time spent up to now is 44.3 secs total energy = -963.94846970 Ry Harris-Foulkes estimate = -967.96562205 Ry estimated scf accuracy < 5.06042962 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 5.1 total cpu time spent up to now is 85.4 secs total energy = -961.22212545 Ry Harris-Foulkes estimate = -972.05851357 Ry estimated scf accuracy < 35.65020348 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 4.1 total cpu time spent up to now is 119.6 secs total energy = -966.14799669 Ry Harris-Foulkes estimate = -968.35802960 Ry estimated scf accuracy < 9.86021870 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-03, avg # of iterations = 2.1 total cpu time spent up to now is 144.7 secs total energy = -966.91447071 Ry Harris-Foulkes estimate = -967.00319898 Ry estimated scf accuracy < 0.77272612 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-04, avg # of iterations = 3.2 total cpu time spent up to now is 171.1 secs total energy = -966.87807578 Ry Harris-Foulkes estimate = -966.95082067 Ry estimated scf accuracy < 0.44740474 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-04, avg # of iterations = 1.8 total cpu time spent up to now is 194.6 secs total energy = -966.84934271 Ry Harris-Foulkes estimate = -966.89518232 Ry estimated scf accuracy < 0.17934843 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-04, avg # of iterations = 5.1 total cpu time spent up to now is 223.6 secs total energy = -966.86225580 Ry Harris-Foulkes estimate = -966.86912056 Ry estimated scf accuracy < 0.03873745 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 7.4 total cpu time spent up to now is 257.5 secs total energy = -966.86619963 Ry Harris-Foulkes estimate = -966.87070934 Ry estimated scf accuracy < 0.03251786 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 1.1 total cpu time spent up to now is 280.1 secs total energy = -966.86790497 Ry Harris-Foulkes estimate = -966.86871721 Ry estimated scf accuracy < 0.00670239 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-06, avg # of iterations = 5.4 total cpu time spent up to now is 308.5 secs total energy = -966.86828058 Ry Harris-Foulkes estimate = -966.86875281 Ry estimated scf accuracy < 0.00455097 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-06, avg # of iterations = 3.9 total cpu time spent up to now is 334.6 secs total energy = -966.86848338 Ry Harris-Foulkes estimate = -966.86865074 Ry estimated scf accuracy < 0.00150208 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-07, avg # of iterations = 1.8 total cpu time spent up to now is 358.0 secs total energy = -966.86859445 Ry Harris-Foulkes estimate = -966.86864942 Ry estimated scf accuracy < 0.00087324 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-07, avg # of iterations = 1.0 total cpu time spent up to now is 380.5 secs total energy = -966.86862430 Ry Harris-Foulkes estimate = -966.86862450 Ry estimated scf accuracy < 0.00000551 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-09, avg # of iterations = 4.7 total cpu time spent up to now is 419.4 secs total energy = -966.86863184 Ry Harris-Foulkes estimate = -966.86863210 Ry estimated scf accuracy < 0.00000153 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 443.8 secs total energy = -966.86863196 Ry Harris-Foulkes estimate = -966.86863205 Ry estimated scf accuracy < 0.00000101 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.49E-10, avg # of iterations = 1.0 total cpu time spent up to now is 466.6 secs total energy = -966.86863200 Ry Harris-Foulkes estimate = -966.86863201 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 4.0 total cpu time spent up to now is 499.2 secs total energy = -966.86863201 Ry Harris-Foulkes estimate = -966.86863203 Ry estimated scf accuracy < 0.00000018 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-11, avg # of iterations = 3.8 total cpu time spent up to now is 525.4 secs total energy = -966.86863202 Ry Harris-Foulkes estimate = -966.86863202 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-12, avg # of iterations = 4.0 total cpu time spent up to now is 556.1 secs total energy = -966.86863202 Ry Harris-Foulkes estimate = -966.86863202 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.21E-12, avg # of iterations = 1.0 total cpu time spent up to now is 578.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19743 PWs) bands (ev): -26.7431 -26.7431 -26.7422 -26.7422 -26.7029 -26.7029 -26.7023 -26.7023 -26.5930 -26.5930 -26.5926 -26.5926 -26.3613 -26.3613 -26.3604 -26.3604 -26.3582 -26.3582 -26.3572 -26.3572 -13.0493 -13.0493 -12.9076 -12.9076 -12.8634 -12.8634 -12.7071 -12.7071 -10.5717 -10.5717 -10.5502 -10.5502 -10.4059 -10.4059 -10.3943 -10.3943 -10.3424 -10.3424 -10.3007 -10.3007 -10.2765 -10.2765 -10.2443 -10.2443 -10.1785 -10.1785 -10.1724 -10.1724 -10.1206 -10.1206 -10.1150 -10.1150 -10.1065 -10.1065 -10.0998 -10.0998 -10.0673 -10.0673 -10.0514 -10.0514 -9.9850 -9.9850 -9.9779 -9.9779 -9.9747 -9.9747 -9.9665 -9.9665 -9.8856 -9.8856 -9.8669 -9.8669 -9.8330 -9.8330 -9.8259 -9.8259 -9.7844 -9.7844 -9.7612 -9.7612 -9.7589 -9.7589 -9.7289 -9.7289 -9.7196 -9.7196 -9.7041 -9.7041 -8.1812 -8.1812 -8.1425 -8.1425 -8.1354 -8.1354 -8.1327 -8.1327 -1.5358 -1.5358 -1.4962 -1.4962 -0.8549 -0.8549 -0.8005 -0.8005 -0.7584 -0.7584 -0.7525 -0.7525 -0.3234 -0.3234 -0.3209 -0.3209 0.0133 0.0133 0.0139 0.0139 1.3421 1.3421 1.3534 1.3534 1.4208 1.4208 1.5299 1.5299 1.9136 1.9136 1.9546 1.9546 2.0247 2.0247 2.0611 2.0611 2.4628 2.4628 2.5068 2.5068 2.6052 2.6052 2.7353 2.7353 2.7490 2.7490 2.8056 2.8056 2.8219 2.8219 2.8332 2.8332 2.8509 2.8509 2.8676 2.8676 2.9210 2.9210 2.9419 2.9419 2.9718 2.9718 2.9831 2.9831 2.9884 2.9884 3.0368 3.0368 4.9378 4.9378 5.9145 5.9145 6.2851 6.2851 7.2324 7.2324 7.4989 7.4989 7.6617 7.6617 7.6667 7.6668 7.8494 7.8494 7.8752 7.8752 8.0132 8.0133 8.0259 8.0259 8.1793 8.1794 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9991 0.9991 0.9971 0.9971 0.9933 0.9933 0.9759 0.9759 0.9220 0.9220 0.1894 0.1894 0.0478 0.0478 0.0055 0.0055 0.0024 0.0024 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1291 ( 19774 PWs) bands (ev): -26.7429 -26.7429 -26.7424 -26.7424 -26.7027 -26.7027 -26.7025 -26.7025 -26.5929 -26.5929 -26.5927 -26.5927 -26.3611 -26.3611 -26.3607 -26.3607 -26.3579 -26.3579 -26.3574 -26.3574 -13.0285 -13.0285 -12.9711 -12.9711 -12.7962 -12.7962 -12.7316 -12.7316 -10.5669 -10.5669 -10.5562 -10.5562 -10.4031 -10.4031 -10.3975 -10.3975 -10.3337 -10.3337 -10.3148 -10.3148 -10.2638 -10.2638 -10.2494 -10.2494 -10.1776 -10.1776 -10.1742 -10.1742 -10.1204 -10.1204 -10.1182 -10.1182 -10.1033 -10.1033 -10.1005 -10.1005 -10.0642 -10.0642 -10.0565 -10.0565 -9.9843 -9.9843 -9.9799 -9.9799 -9.9709 -9.9709 -9.9645 -9.9645 -9.8845 -9.8845 -9.8749 -9.8749 -9.8249 -9.8249 -9.8218 -9.8218 -9.7837 -9.7837 -9.7732 -9.7732 -9.7497 -9.7497 -9.7382 -9.7382 -9.7130 -9.7130 -9.7066 -9.7066 -8.1734 -8.1734 -8.1558 -8.1558 -8.1315 -8.1315 -8.1311 -8.1311 -1.5243 -1.5243 -1.5043 -1.5043 -0.8441 -0.8441 -0.8165 -0.8165 -0.7578 -0.7578 -0.7550 -0.7550 -0.3235 -0.3235 -0.3223 -0.3223 0.0132 0.0132 0.0135 0.0135 1.3568 1.3568 1.3691 1.3691 1.4434 1.4434 1.5062 1.5062 1.9085 1.9085 1.9276 1.9276 2.0332 2.0332 2.0516 2.0516 2.4681 2.4681 2.4843 2.4843 2.6851 2.6851 2.7357 2.7357 2.7382 2.7382 2.8229 2.8229 2.8252 2.8252 2.8309 2.8309 2.8559 2.8559 2.8637 2.8637 2.8780 2.8780 2.9176 2.9176 2.9305 2.9305 2.9416 2.9416 3.0354 3.0354 3.0625 3.0625 5.1036 5.1036 5.5165 5.5165 6.6982 6.6982 7.1060 7.1060 7.5317 7.5317 7.5670 7.5670 7.8353 7.8353 7.8652 7.8652 7.9124 7.9124 8.0170 8.0170 8.0316 8.0317 8.0642 8.0642 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.9963 0.9963 0.9944 0.9944 0.9655 0.9655 0.9403 0.9403 0.8466 0.8466 0.2302 0.2302 0.1041 0.1041 0.0487 0.0487 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1884-0.0000 ( 19748 PWs) bands (ev): -26.7373 -26.7373 -26.7364 -26.7364 -26.7088 -26.7088 -26.7082 -26.7082 -26.5930 -26.5930 -26.5926 -26.5926 -26.3617 -26.3617 -26.3610 -26.3610 -26.3575 -26.3575 -26.3568 -26.3568 -13.0551 -13.0551 -12.9584 -12.9584 -12.8119 -12.8119 -12.6969 -12.6969 -10.5350 -10.5350 -10.5180 -10.5180 -10.4165 -10.4165 -10.4016 -10.4016 -10.3356 -10.3356 -10.3045 -10.3045 -10.2688 -10.2688 -10.2425 -10.2425 -10.1922 -10.1922 -10.1901 -10.1901 -10.1309 -10.1309 -10.1257 -10.1257 -10.0941 -10.0941 -10.0933 -10.0933 -10.0667 -10.0667 -10.0578 -10.0578 -10.0050 -10.0050 -9.9987 -9.9987 -9.9798 -9.9798 -9.9553 -9.9553 -9.8916 -9.8916 -9.8503 -9.8503 -9.8405 -9.8405 -9.8317 -9.8317 -9.7883 -9.7883 -9.7771 -9.7771 -9.7537 -9.7537 -9.7300 -9.7300 -9.7178 -9.7178 -9.7071 -9.7071 -8.1675 -8.1675 -8.1366 -8.1366 -8.1321 -8.1321 -8.1302 -8.1302 -1.5231 -1.5231 -1.4940 -1.4940 -0.8236 -0.8236 -0.7859 -0.7859 -0.7553 -0.7553 -0.7524 -0.7524 -0.3172 -0.3172 -0.3159 -0.3159 0.0152 0.0152 0.0157 0.0157 1.3285 1.3285 1.3619 1.3619 1.4614 1.4614 1.5370 1.5370 1.7680 1.7680 1.8212 1.8212 2.0244 2.0244 2.0508 2.0508 2.4768 2.4768 2.4869 2.4869 2.6627 2.6627 2.7358 2.7358 2.7864 2.7864 2.7999 2.7999 2.8258 2.8258 2.8288 2.8288 2.8325 2.8325 2.8395 2.8395 2.8889 2.8889 2.9024 2.9024 2.9168 2.9168 2.9348 2.9348 3.0226 3.0226 3.0449 3.0449 5.2580 5.2580 6.1734 6.1734 6.4042 6.4042 6.8967 6.8967 7.4015 7.4015 7.4536 7.4536 7.6464 7.6464 7.7989 7.7989 7.9144 7.9144 8.0081 8.0081 8.0218 8.0218 8.1461 8.1461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.9961 0.9961 0.9952 0.9952 0.9937 0.9937 0.9894 0.9894 0.7119 0.7119 0.4778 0.4778 0.2416 0.2416 0.0778 0.0778 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1884 0.1291 ( 19717 PWs) bands (ev): -26.7371 -26.7371 -26.7366 -26.7366 -26.7087 -26.7087 -26.7084 -26.7084 -26.5929 -26.5929 -26.5927 -26.5927 -26.3615 -26.3615 -26.3612 -26.3612 -26.3573 -26.3573 -26.3570 -26.3570 -13.0375 -13.0375 -12.9924 -12.9924 -12.7734 -12.7734 -12.7191 -12.7191 -10.5312 -10.5312 -10.5227 -10.5227 -10.4123 -10.4123 -10.4050 -10.4050 -10.3289 -10.3289 -10.3141 -10.3141 -10.2600 -10.2600 -10.2474 -10.2474 -10.1925 -10.1925 -10.1912 -10.1912 -10.1296 -10.1296 -10.1255 -10.1255 -10.0969 -10.0969 -10.0940 -10.0940 -10.0635 -10.0635 -10.0593 -10.0593 -9.9994 -9.9994 -9.9943 -9.9943 -9.9809 -9.9809 -9.9662 -9.9662 -9.8831 -9.8831 -9.8653 -9.8653 -9.8327 -9.8327 -9.8279 -9.8279 -9.7882 -9.7882 -9.7822 -9.7822 -9.7471 -9.7471 -9.7363 -9.7363 -9.7136 -9.7136 -9.7089 -9.7089 -8.1609 -8.1609 -8.1461 -8.1461 -8.1310 -8.1310 -8.1283 -8.1283 -1.5161 -1.5161 -1.5014 -1.5014 -0.8144 -0.8144 -0.7957 -0.7957 -0.7544 -0.7544 -0.7524 -0.7524 -0.3170 -0.3170 -0.3160 -0.3160 0.0153 0.0153 0.0156 0.0156 1.3281 1.3281 1.3604 1.3604 1.4831 1.4831 1.5205 1.5205 1.7712 1.7712 1.8115 1.8115 2.0309 2.0309 2.0441 2.0441 2.4956 2.4956 2.5202 2.5202 2.6393 2.6393 2.6776 2.6776 2.7738 2.7738 2.7808 2.7808 2.8225 2.8225 2.8282 2.8282 2.8513 2.8513 2.8742 2.8742 2.9042 2.9042 2.9211 2.9211 2.9309 2.9309 2.9448 2.9448 3.0012 3.0012 3.0149 3.0149 5.4014 5.4014 5.7737 5.7737 6.7737 6.7737 6.9296 6.9296 7.2887 7.2887 7.4614 7.4614 7.7127 7.7127 7.7718 7.7718 7.9565 7.9565 7.9638 7.9638 8.0676 8.0676 8.1380 8.1383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9969 0.9969 0.9954 0.9954 0.9751 0.9751 0.8791 0.8791 0.4449 0.4449 0.1880 0.1880 0.1014 0.1014 0.0391 0.0391 0.0006 0.0006 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3768 0.0000 ( 19738 PWs) bands (ev): -26.7231 -26.7231 -26.7231 -26.7231 -26.7224 -26.7224 -26.7224 -26.7224 -26.5928 -26.5928 -26.5928 -26.5928 -26.3618 -26.3618 -26.3618 -26.3618 -26.3567 -26.3567 -26.3567 -26.3567 -13.0293 -13.0293 -13.0293 -13.0293 -12.7294 -12.7294 -12.7294 -12.7294 -10.4655 -10.4655 -10.4655 -10.4655 -10.4433 -10.4433 -10.4433 -10.4433 -10.3158 -10.3158 -10.3158 -10.3158 -10.2423 -10.2423 -10.2423 -10.2423 -10.2208 -10.2208 -10.2208 -10.2208 -10.1362 -10.1362 -10.1362 -10.1362 -10.0898 -10.0898 -10.0898 -10.0898 -10.0614 -10.0614 -10.0614 -10.0614 -10.0150 -10.0150 -10.0150 -10.0150 -9.9722 -9.9722 -9.9722 -9.9722 -9.8765 -9.8765 -9.8765 -9.8765 -9.8302 -9.8302 -9.8302 -9.8302 -9.7940 -9.7940 -9.7940 -9.7940 -9.7397 -9.7397 -9.7397 -9.7397 -9.7125 -9.7125 -9.7125 -9.7125 -8.1444 -8.1444 -8.1444 -8.1444 -8.1262 -8.1262 -8.1262 -8.1262 -1.5015 -1.5015 -1.5015 -1.5015 -0.7826 -0.7826 -0.7826 -0.7826 -0.7505 -0.7505 -0.7505 -0.7505 -0.3101 -0.3101 -0.3101 -0.3101 0.0175 0.0175 0.0175 0.0175 1.3598 1.3598 1.3598 1.3598 1.5136 1.5136 1.5136 1.5136 1.6616 1.6616 1.6616 1.6616 2.0330 2.0330 2.0330 2.0330 2.4708 2.4708 2.4708 2.4708 2.6640 2.6640 2.6640 2.6640 2.7887 2.7887 2.7887 2.7887 2.8233 2.8233 2.8233 2.8233 2.8664 2.8664 2.8664 2.8664 2.9112 2.9112 2.9112 2.9112 2.9230 2.9230 2.9230 2.9230 2.9912 2.9912 2.9912 2.9912 5.9619 5.9619 5.9619 5.9619 6.7220 6.7220 6.7220 6.7220 7.0492 7.0492 7.0492 7.0492 7.7466 7.7466 7.7466 7.7466 8.0505 8.0505 8.0505 8.0505 8.2028 8.2029 8.2029 8.2029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.9968 0.9968 0.9968 0.9968 0.9282 0.9282 0.9282 0.9282 0.3244 0.3244 0.3244 0.3244 0.1673 0.1673 0.1673 0.1673 0.0013 0.0013 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3768 0.1291 ( 19676 PWs) bands (ev): -26.7231 -26.7231 -26.7231 -26.7231 -26.7224 -26.7224 -26.7224 -26.7224 -26.5928 -26.5928 -26.5928 -26.5928 -26.3618 -26.3618 -26.3618 -26.3618 -26.3567 -26.3567 -26.3567 -26.3567 -13.0293 -13.0293 -13.0293 -13.0293 -12.7294 -12.7294 -12.7294 -12.7294 -10.4667 -10.4667 -10.4667 -10.4667 -10.4416 -10.4416 -10.4416 -10.4416 -10.3164 -10.3164 -10.3164 -10.3164 -10.2375 -10.2375 -10.2375 -10.2375 -10.2266 -10.2266 -10.2266 -10.2266 -10.1379 -10.1379 -10.1379 -10.1379 -10.0864 -10.0864 -10.0864 -10.0864 -10.0618 -10.0618 -10.0618 -10.0618 -10.0100 -10.0100 -10.0100 -10.0100 -9.9772 -9.9772 -9.9772 -9.9772 -9.8776 -9.8776 -9.8776 -9.8776 -9.8260 -9.8260 -9.8260 -9.8260 -9.7973 -9.7973 -9.7973 -9.7973 -9.7393 -9.7393 -9.7393 -9.7393 -9.7124 -9.7124 -9.7124 -9.7124 -8.1404 -8.1404 -8.1404 -8.1404 -8.1301 -8.1301 -8.1301 -8.1301 -1.5031 -1.5031 -1.5031 -1.5031 -0.7819 -0.7819 -0.7819 -0.7819 -0.7479 -0.7479 -0.7479 -0.7479 -0.3094 -0.3094 -0.3094 -0.3094 0.0177 0.0177 0.0177 0.0177 1.3286 1.3286 1.3286 1.3286 1.5176 1.5176 1.5176 1.5176 1.6934 1.6934 1.6934 1.6934 2.0330 2.0330 2.0330 2.0330 2.4802 2.4802 2.4802 2.4802 2.6574 2.6574 2.6574 2.6574 2.8011 2.8011 2.8011 2.8011 2.8283 2.8283 2.8283 2.8283 2.8482 2.8482 2.8482 2.8482 2.8638 2.8638 2.8638 2.8638 2.9274 2.9274 2.9274 2.9274 3.0226 3.0226 3.0226 3.0226 6.0342 6.0342 6.0342 6.0342 6.4848 6.4848 6.4848 6.4848 7.3356 7.3356 7.3356 7.3356 7.6678 7.6678 7.6678 7.6678 8.0484 8.0484 8.0484 8.0484 8.1386 8.1386 8.1386 8.1387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 0.9994 0.9994 0.9953 0.9953 0.9953 0.9953 0.9801 0.9801 0.9801 0.9801 0.9397 0.9397 0.9397 0.9397 0.1274 0.1274 0.1274 0.1274 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 19778 PWs) bands (ev): -26.7426 -26.7426 -26.7418 -26.7418 -26.7028 -26.7028 -26.7023 -26.7023 -26.5926 -26.5926 -26.5922 -26.5922 -26.3613 -26.3613 -26.3608 -26.3608 -26.3579 -26.3579 -26.3573 -26.3573 -13.0881 -13.0881 -12.9487 -12.9487 -12.9052 -12.9052 -12.7520 -12.7520 -10.5696 -10.5696 -10.5482 -10.5482 -10.4076 -10.4076 -10.4000 -10.4000 -10.3383 -10.3383 -10.3079 -10.3079 -10.2738 -10.2738 -10.2493 -10.2493 -10.1815 -10.1815 -10.1806 -10.1806 -10.1277 -10.1277 -10.1192 -10.1192 -10.0893 -10.0893 -10.0725 -10.0725 -10.0533 -10.0533 -10.0380 -10.0380 -9.9838 -9.9838 -9.9821 -9.9821 -9.9691 -9.9691 -9.9578 -9.9578 -9.8748 -9.8748 -9.8505 -9.8505 -9.8286 -9.8286 -9.8267 -9.8267 -9.7939 -9.7939 -9.7757 -9.7757 -9.6789 -9.6789 -9.6673 -9.6673 -9.6598 -9.6598 -9.6568 -9.6568 -8.1674 -8.1674 -8.1389 -8.1389 -8.1368 -8.1368 -8.1316 -8.1316 -1.5366 -1.5366 -1.4964 -1.4964 -0.8620 -0.8620 -0.8036 -0.8036 -0.7920 -0.7920 -0.7851 -0.7851 -0.3290 -0.3290 -0.3261 -0.3261 0.0162 0.0162 0.0170 0.0170 1.3262 1.3262 1.3347 1.3347 1.4033 1.4033 1.5238 1.5238 1.8204 1.8204 1.8760 1.8760 1.8952 1.8952 1.9456 1.9456 2.4753 2.4753 2.5140 2.5140 2.5902 2.5902 2.6765 2.6765 2.7138 2.7138 2.7326 2.7326 2.7581 2.7581 2.7733 2.7733 2.7990 2.7990 2.8353 2.8353 2.8510 2.8510 2.8633 2.8633 2.9655 2.9655 2.9774 2.9774 2.9929 2.9929 3.0757 3.0757 5.2553 5.2553 6.2177 6.2177 6.4256 6.4256 7.3932 7.3932 7.4322 7.4322 7.7555 7.7555 7.7986 7.7986 7.8327 7.8327 7.9290 7.9290 7.9772 7.9772 8.1379 8.1379 8.2156 8.2156 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9922 0.9922 0.9756 0.9756 0.9420 0.9420 0.0088 0.0088 0.0037 0.0037 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1291 ( 19738 PWs) bands (ev): -26.7424 -26.7424 -26.7420 -26.7420 -26.7027 -26.7027 -26.7024 -26.7024 -26.5925 -26.5925 -26.5923 -26.5923 -26.3612 -26.3612 -26.3609 -26.3609 -26.3577 -26.3577 -26.3574 -26.3574 -13.0676 -13.0676 -13.0112 -13.0112 -12.8393 -12.8393 -12.7759 -12.7759 -10.5649 -10.5649 -10.5540 -10.5540 -10.4055 -10.4055 -10.4016 -10.4016 -10.3321 -10.3321 -10.3173 -10.3173 -10.2653 -10.2653 -10.2535 -10.2535 -10.1818 -10.1818 -10.1804 -10.1804 -10.1279 -10.1279 -10.1188 -10.1188 -10.0905 -10.0905 -10.0746 -10.0746 -10.0523 -10.0523 -10.0372 -10.0372 -9.9853 -9.9853 -9.9831 -9.9831 -9.9647 -9.9647 -9.9589 -9.9589 -9.8691 -9.8691 -9.8571 -9.8571 -9.8271 -9.8271 -9.8238 -9.8238 -9.7913 -9.7913 -9.7806 -9.7806 -9.6791 -9.6791 -9.6673 -9.6673 -9.6605 -9.6605 -9.6570 -9.6570 -8.1612 -8.1612 -8.1477 -8.1477 -8.1345 -8.1345 -8.1312 -8.1312 -1.5249 -1.5249 -1.5046 -1.5046 -0.8502 -0.8502 -0.8205 -0.8205 -0.7913 -0.7913 -0.7878 -0.7878 -0.3290 -0.3290 -0.3274 -0.3274 0.0163 0.0163 0.0167 0.0167 1.3406 1.3406 1.3484 1.3484 1.4329 1.4329 1.5018 1.5018 1.8314 1.8314 1.8611 1.8611 1.8878 1.8878 1.9075 1.9075 2.4895 2.4895 2.5060 2.5060 2.6250 2.6250 2.6715 2.6715 2.7144 2.7144 2.7314 2.7314 2.7526 2.7526 2.7652 2.7652 2.8235 2.8235 2.8365 2.8365 2.8593 2.8593 2.8751 2.8751 2.9217 2.9217 2.9338 2.9338 3.0326 3.0326 3.0657 3.0657 5.4051 5.4051 5.7918 5.7918 6.8701 6.8701 7.2683 7.2683 7.5100 7.5100 7.6581 7.6581 7.8209 7.8209 7.8431 7.8431 7.9110 7.9110 8.0002 8.0002 8.0511 8.0511 8.1773 8.1773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9967 0.9967 0.9915 0.9915 0.9561 0.9561 0.8720 0.8720 0.1813 0.1813 0.0834 0.0834 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1884-0.0000 ( 19729 PWs) bands (ev): -26.7368 -26.7368 -26.7360 -26.7360 -26.7087 -26.7087 -26.7081 -26.7081 -26.5925 -26.5925 -26.5923 -26.5923 -26.3615 -26.3615 -26.3612 -26.3612 -26.3574 -26.3574 -26.3571 -26.3571 -13.0941 -13.0941 -12.9988 -12.9988 -12.8543 -12.8543 -12.7417 -12.7417 -10.5334 -10.5334 -10.5164 -10.5164 -10.4178 -10.4178 -10.4069 -10.4069 -10.3334 -10.3334 -10.3120 -10.3120 -10.2698 -10.2698 -10.2454 -10.2454 -10.1970 -10.1970 -10.1900 -10.1900 -10.1330 -10.1330 -10.1232 -10.1232 -10.0926 -10.0926 -10.0745 -10.0745 -10.0496 -10.0496 -10.0418 -10.0418 -10.0029 -10.0029 -9.9874 -9.9874 -9.9780 -9.9780 -9.9515 -9.9515 -9.8794 -9.8794 -9.8509 -9.8509 -9.8307 -9.8307 -9.8266 -9.8266 -9.7942 -9.7942 -9.7864 -9.7864 -9.6813 -9.6813 -9.6719 -9.6719 -9.6582 -9.6582 -9.6552 -9.6552 -8.1567 -8.1567 -8.1352 -8.1352 -8.1319 -8.1319 -8.1268 -8.1268 -1.5236 -1.5236 -1.4940 -1.4940 -0.8327 -0.8327 -0.7941 -0.7941 -0.7843 -0.7843 -0.7819 -0.7819 -0.3229 -0.3229 -0.3208 -0.3208 0.0183 0.0183 0.0190 0.0190 1.3160 1.3160 1.3402 1.3402 1.4313 1.4313 1.5250 1.5250 1.7308 1.7308 1.7836 1.7836 1.8370 1.8370 1.8600 1.8600 2.5056 2.5056 2.5187 2.5187 2.6175 2.6175 2.6839 2.6839 2.7294 2.7294 2.7401 2.7401 2.7592 2.7592 2.7941 2.7941 2.8001 2.8001 2.8215 2.8215 2.8424 2.8424 2.8864 2.8864 2.9117 2.9117 2.9180 2.9180 3.0274 3.0274 3.0620 3.0620 5.5603 5.5603 6.4234 6.4234 6.5759 6.5759 7.0677 7.0677 7.5127 7.5127 7.5895 7.5895 7.6181 7.6181 7.8058 7.8058 7.9302 7.9302 7.9890 7.9890 8.1170 8.1170 8.1591 8.1592 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9994 0.9994 0.9971 0.9971 0.9869 0.9869 0.7478 0.7478 0.3161 0.3161 0.2255 0.2255 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1884 0.1291 ( 19747 PWs) bands (ev): -26.7366 -26.7366 -26.7362 -26.7362 -26.7085 -26.7085 -26.7082 -26.7082 -26.5925 -26.5925 -26.5923 -26.5923 -26.3614 -26.3614 -26.3613 -26.3613 -26.3574 -26.3574 -26.3572 -26.3572 -13.0768 -13.0768 -13.0323 -13.0323 -12.8166 -12.8166 -12.7635 -12.7635 -10.5298 -10.5298 -10.5210 -10.5210 -10.4145 -10.4145 -10.4091 -10.4091 -10.3289 -10.3289 -10.3183 -10.3183 -10.2627 -10.2627 -10.2508 -10.2508 -10.1955 -10.1955 -10.1919 -10.1919 -10.1307 -10.1307 -10.1251 -10.1251 -10.0914 -10.0914 -10.0789 -10.0789 -10.0493 -10.0493 -10.0389 -10.0389 -9.9977 -9.9977 -9.9898 -9.9898 -9.9742 -9.9742 -9.9606 -9.9606 -9.8730 -9.8730 -9.8588 -9.8588 -9.8281 -9.8281 -9.8247 -9.8247 -9.7943 -9.7943 -9.7871 -9.7871 -9.6804 -9.6804 -9.6730 -9.6730 -9.6573 -9.6573 -9.6557 -9.6557 -8.1512 -8.1512 -8.1393 -8.1393 -8.1324 -8.1324 -8.1277 -8.1277 -1.5165 -1.5165 -1.5015 -1.5015 -0.8235 -0.8235 -0.8049 -0.8049 -0.7841 -0.7841 -0.7802 -0.7802 -0.3225 -0.3225 -0.3211 -0.3211 0.0184 0.0184 0.0188 0.0188 1.3129 1.3129 1.3414 1.3414 1.4591 1.4591 1.5055 1.5055 1.7326 1.7326 1.7792 1.7792 1.8353 1.8353 1.8519 1.8519 2.5174 2.5174 2.5324 2.5324 2.6224 2.6224 2.6653 2.6653 2.7272 2.7272 2.7344 2.7344 2.7663 2.7663 2.7864 2.7864 2.8049 2.8049 2.8252 2.8252 2.8291 2.8291 2.8562 2.8562 2.9368 2.9368 2.9493 2.9493 3.0222 3.0222 3.0438 3.0438 5.6874 5.6874 6.0269 6.0269 6.9561 6.9561 7.1018 7.1018 7.4097 7.4097 7.5355 7.5355 7.6863 7.6863 7.7956 7.7956 7.9682 7.9682 7.9991 7.9992 8.1164 8.1164 8.1440 8.1441 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9992 0.9992 0.9963 0.9963 0.9950 0.9950 0.9647 0.9647 0.0679 0.0679 0.0284 0.0284 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3768 0.0000 ( 19762 PWs) bands (ev): -26.7228 -26.7228 -26.7228 -26.7228 -26.7221 -26.7221 -26.7221 -26.7221 -26.5924 -26.5924 -26.5924 -26.5924 -26.3616 -26.3616 -26.3616 -26.3616 -26.3570 -26.3570 -26.3570 -26.3570 -13.0688 -13.0688 -13.0688 -13.0688 -12.7733 -12.7733 -12.7733 -12.7733 -10.4662 -10.4662 -10.4629 -10.4629 -10.4470 -10.4470 -10.4438 -10.4438 -10.3230 -10.3230 -10.3197 -10.3197 -10.2502 -10.2502 -10.2401 -10.2401 -10.2215 -10.2215 -10.2171 -10.2171 -10.1335 -10.1335 -10.1334 -10.1334 -10.0873 -10.0873 -10.0867 -10.0867 -10.0473 -10.0473 -10.0433 -10.0433 -10.0087 -10.0087 -9.9977 -9.9977 -9.9737 -9.9737 -9.9613 -9.9613 -9.8737 -9.8737 -9.8719 -9.8719 -9.8256 -9.8256 -9.8217 -9.8217 -9.8001 -9.8001 -9.7940 -9.7940 -9.6805 -9.6805 -9.6780 -9.6780 -9.6559 -9.6559 -9.6544 -9.6544 -8.1401 -8.1401 -8.1396 -8.1396 -8.1238 -8.1238 -8.1232 -8.1232 -1.5016 -1.5016 -1.5015 -1.5015 -0.8010 -0.8010 -0.7984 -0.7984 -0.7719 -0.7719 -0.7701 -0.7701 -0.3164 -0.3164 -0.3144 -0.3144 0.0206 0.0206 0.0209 0.0209 1.3401 1.3401 1.3403 1.3403 1.4817 1.4817 1.4843 1.4843 1.6250 1.6250 1.6306 1.6306 1.8299 1.8299 1.8324 1.8324 2.4768 2.4768 2.4883 2.4883 2.6797 2.6797 2.6811 2.6811 2.7264 2.7264 2.7412 2.7412 2.7761 2.7761 2.7811 2.7811 2.8124 2.8124 2.8327 2.8327 2.8483 2.8483 2.8675 2.8675 2.9227 2.9227 2.9229 2.9229 3.0246 3.0246 3.0283 3.0283 6.2424 6.2424 6.2441 6.2441 6.8777 6.8777 6.8910 6.8910 7.1661 7.1661 7.1667 7.1667 7.7777 7.7777 7.7992 7.7992 7.9836 7.9837 7.9844 7.9844 8.2497 8.2503 8.2582 8.2583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9985 0.9985 0.9935 0.9935 0.9799 0.9799 0.9225 0.9225 0.1704 0.1704 0.1685 0.1685 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3768 0.1291 ( 19758 PWs) bands (ev): -26.7228 -26.7228 -26.7228 -26.7228 -26.7221 -26.7221 -26.7221 -26.7221 -26.5924 -26.5924 -26.5924 -26.5924 -26.3616 -26.3616 -26.3616 -26.3616 -26.3570 -26.3570 -26.3570 -26.3570 -13.0688 -13.0688 -13.0688 -13.0688 -12.7733 -12.7733 -12.7733 -12.7733 -10.4667 -10.4667 -10.4653 -10.4653 -10.4443 -10.4443 -10.4429 -10.4429 -10.3227 -10.3227 -10.3210 -10.3210 -10.2449 -10.2449 -10.2383 -10.2383 -10.2257 -10.2257 -10.2220 -10.2220 -10.1350 -10.1350 -10.1350 -10.1350 -10.0849 -10.0849 -10.0845 -10.0845 -10.0435 -10.0435 -10.0418 -10.0418 -10.0073 -10.0073 -10.0014 -10.0014 -9.9716 -9.9716 -9.9651 -9.9651 -9.8744 -9.8744 -9.8736 -9.8736 -9.8217 -9.8217 -9.8190 -9.8190 -9.8012 -9.8012 -9.7975 -9.7975 -9.6798 -9.6798 -9.6786 -9.6786 -9.6555 -9.6555 -9.6548 -9.6548 -8.1360 -8.1360 -8.1355 -8.1355 -8.1279 -8.1279 -8.1273 -8.1273 -1.5032 -1.5032 -1.5031 -1.5031 -0.8016 -0.8016 -0.8005 -0.8005 -0.7667 -0.7667 -0.7660 -0.7660 -0.3152 -0.3152 -0.3142 -0.3142 0.0208 0.0208 0.0210 0.0210 1.3070 1.3070 1.3073 1.3073 1.4892 1.4892 1.4900 1.4900 1.6589 1.6589 1.6615 1.6615 1.8290 1.8290 1.8305 1.8305 2.4879 2.4879 2.4945 2.4945 2.6401 2.6401 2.6431 2.6431 2.7407 2.7407 2.7413 2.7413 2.7979 2.7979 2.7996 2.7996 2.8244 2.8244 2.8347 2.8347 2.8530 2.8530 2.8628 2.8628 2.9046 2.9046 2.9047 2.9047 3.0306 3.0306 3.0323 3.0323 6.3219 6.3219 6.3240 6.3240 6.6417 6.6417 6.6468 6.6468 7.4188 7.4188 7.4269 7.4269 7.7177 7.7177 7.7354 7.7354 7.9867 7.9867 7.9877 7.9877 8.2845 8.2846 8.2899 8.2905 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9994 0.9994 0.9965 0.9965 0.9925 0.9925 0.9719 0.9719 0.9438 0.9438 0.4375 0.4375 0.4363 0.4363 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 19758 PWs) bands (ev): -26.7418 -26.7418 -26.7410 -26.7410 -26.7027 -26.7027 -26.7021 -26.7021 -26.5919 -26.5919 -26.5916 -26.5916 -26.3614 -26.3614 -26.3613 -26.3613 -26.3574 -26.3574 -26.3573 -26.3573 -13.1480 -13.1480 -13.0116 -13.0116 -12.9693 -12.9693 -12.8203 -12.8203 -10.5660 -10.5660 -10.5453 -10.5453 -10.4139 -10.4139 -10.4114 -10.4114 -10.3362 -10.3362 -10.3181 -10.3181 -10.2769 -10.2769 -10.2612 -10.2612 -10.1888 -10.1888 -10.1836 -10.1836 -10.1265 -10.1265 -10.1207 -10.1207 -10.0641 -10.0641 -10.0391 -10.0391 -10.0217 -10.0217 -10.0159 -10.0159 -10.0075 -10.0075 -9.9978 -9.9978 -9.9542 -9.9542 -9.9438 -9.9438 -9.8599 -9.8599 -9.8361 -9.8361 -9.8245 -9.8245 -9.8215 -9.8215 -9.8093 -9.8093 -9.7941 -9.7941 -9.5732 -9.5732 -9.5690 -9.5690 -9.5526 -9.5526 -9.5397 -9.5397 -8.1455 -8.1455 -8.1434 -8.1434 -8.1331 -8.1331 -8.1255 -8.1255 -1.5379 -1.5379 -1.4968 -1.4968 -0.8903 -0.8903 -0.8571 -0.8571 -0.8290 -0.8290 -0.8035 -0.8035 -0.3358 -0.3358 -0.3325 -0.3325 0.0219 0.0219 0.0230 0.0230 1.2907 1.2907 1.3115 1.3115 1.3875 1.3875 1.5029 1.5029 1.5104 1.5104 1.5923 1.5923 1.8503 1.8503 1.9248 1.9248 2.4407 2.4407 2.4589 2.4589 2.5193 2.5193 2.5598 2.5598 2.6858 2.6858 2.6915 2.6915 2.7389 2.7389 2.7705 2.7705 2.7829 2.7829 2.7839 2.7839 2.8041 2.8041 2.8393 2.8393 2.8989 2.8989 2.9553 2.9553 2.9661 2.9661 3.0038 3.0038 6.0167 6.0167 6.8082 6.8082 6.8965 6.8965 6.9199 6.9199 7.4915 7.4915 7.6498 7.6498 7.8081 7.8081 7.8358 7.8358 7.9972 7.9972 8.0183 8.0183 8.1444 8.1444 8.2702 8.2703 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9998 0.9998 0.9992 0.9992 0.9895 0.9895 0.5430 0.5430 0.0184 0.0184 0.0084 0.0084 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1291 ( 19758 PWs) bands (ev): -26.7416 -26.7416 -26.7412 -26.7412 -26.7025 -26.7025 -26.7023 -26.7023 -26.5918 -26.5918 -26.5917 -26.5917 -26.3614 -26.3614 -26.3614 -26.3614 -26.3574 -26.3574 -26.3574 -26.3574 -13.1279 -13.1279 -13.0727 -13.0727 -12.9051 -12.9051 -12.8435 -12.8435 -10.5613 -10.5613 -10.5509 -10.5509 -10.4128 -10.4128 -10.4116 -10.4116 -10.3325 -10.3325 -10.3235 -10.3235 -10.2722 -10.2722 -10.2646 -10.2646 -10.1872 -10.1872 -10.1846 -10.1846 -10.1258 -10.1258 -10.1203 -10.1203 -10.0641 -10.0641 -10.0468 -10.0468 -10.0189 -10.0189 -10.0109 -10.0109 -10.0079 -10.0079 -10.0026 -10.0026 -9.9506 -9.9506 -9.9450 -9.9450 -9.8513 -9.8513 -9.8369 -9.8369 -9.8251 -9.8251 -9.8227 -9.8227 -9.8098 -9.8098 -9.7982 -9.7982 -9.5724 -9.5724 -9.5704 -9.5704 -9.5494 -9.5494 -9.5426 -9.5426 -8.1428 -8.1428 -8.1386 -8.1386 -8.1364 -8.1364 -8.1297 -8.1297 -1.5260 -1.5260 -1.5053 -1.5053 -0.8795 -0.8795 -0.8616 -0.8616 -0.8288 -0.8288 -0.8173 -0.8173 -0.3357 -0.3357 -0.3340 -0.3340 0.0219 0.0219 0.0225 0.0225 1.3108 1.3108 1.3169 1.3169 1.4229 1.4229 1.4914 1.4914 1.5288 1.5288 1.5728 1.5728 1.8354 1.8354 1.8622 1.8622 2.4509 2.4509 2.4595 2.4595 2.5464 2.5464 2.5624 2.5624 2.6895 2.6895 2.6937 2.6937 2.7445 2.7445 2.7534 2.7534 2.7757 2.7757 2.7905 2.7905 2.8379 2.8379 2.8574 2.8574 2.9195 2.9195 2.9316 2.9316 2.9364 2.9364 2.9811 2.9811 6.1337 6.1337 6.4441 6.4441 6.9889 6.9889 7.1853 7.1853 7.3704 7.3704 7.6549 7.6549 7.7628 7.7628 7.8350 7.8350 8.0207 8.0207 8.0692 8.0692 8.1206 8.1206 8.2855 8.2856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9997 0.9997 0.9905 0.9905 0.9616 0.9616 0.2073 0.2073 0.0969 0.0969 0.0700 0.0700 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1884-0.0000 ( 19768 PWs) bands (ev): -26.7362 -26.7362 -26.7354 -26.7354 -26.7085 -26.7085 -26.7079 -26.7079 -26.5919 -26.5919 -26.5916 -26.5916 -26.3614 -26.3614 -26.3613 -26.3613 -26.3574 -26.3574 -26.3574 -26.3574 -13.1542 -13.1542 -13.0610 -13.0610 -12.9193 -12.9193 -12.8099 -12.8099 -10.5308 -10.5308 -10.5144 -10.5144 -10.4228 -10.4228 -10.4173 -10.4173 -10.3361 -10.3361 -10.3234 -10.3234 -10.2772 -10.2772 -10.2530 -10.2530 -10.2080 -10.2080 -10.1892 -10.1892 -10.1264 -10.1264 -10.1211 -10.1211 -10.0764 -10.0764 -10.0393 -10.0393 -10.0256 -10.0256 -10.0212 -10.0212 -10.0056 -10.0056 -9.9898 -9.9898 -9.9736 -9.9736 -9.9483 -9.9483 -9.8558 -9.8558 -9.8485 -9.8485 -9.8345 -9.8345 -9.8201 -9.8201 -9.8055 -9.8055 -9.7991 -9.7991 -9.5726 -9.5726 -9.5692 -9.5692 -9.5515 -9.5515 -9.5438 -9.5438 -8.1403 -8.1403 -8.1391 -8.1391 -8.1255 -8.1255 -8.1205 -8.1205 -1.5245 -1.5245 -1.4942 -1.4942 -0.8742 -0.8742 -0.8556 -0.8556 -0.8104 -0.8104 -0.7887 -0.7887 -0.3295 -0.3295 -0.3273 -0.3273 0.0242 0.0242 0.0251 0.0251 1.2940 1.2940 1.3023 1.3023 1.3932 1.3932 1.4947 1.4947 1.4989 1.4989 1.5697 1.5697 1.6739 1.6739 1.7786 1.7786 2.4325 2.4325 2.4493 2.4493 2.5942 2.5942 2.6498 2.6498 2.6756 2.6756 2.7012 2.7012 2.7317 2.7317 2.7543 2.7543 2.7632 2.7632 2.7804 2.7804 2.8539 2.8539 2.8948 2.8948 2.9066 2.9066 2.9235 2.9235 2.9542 2.9542 3.0187 3.0187 6.2666 6.2666 6.9620 6.9620 6.9853 6.9853 7.1748 7.1748 7.4887 7.4887 7.5178 7.5178 7.7482 7.7482 7.7920 7.7920 7.9331 7.9331 7.9466 7.9466 8.0469 8.0469 8.0776 8.0776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9700 0.9700 0.6158 0.6158 0.4021 0.4021 0.1626 0.1626 0.0200 0.0200 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1884 0.1291 ( 19766 PWs) bands (ev): -26.7360 -26.7360 -26.7356 -26.7356 -26.7083 -26.7083 -26.7080 -26.7080 -26.5918 -26.5918 -26.5917 -26.5917 -26.3614 -26.3614 -26.3614 -26.3614 -26.3574 -26.3574 -26.3574 -26.3574 -13.1372 -13.1372 -13.0936 -13.0936 -12.8827 -12.8827 -12.8310 -12.8310 -10.5271 -10.5271 -10.5188 -10.5188 -10.4206 -10.4206 -10.4180 -10.4180 -10.3339 -10.3339 -10.3276 -10.3276 -10.2705 -10.2705 -10.2585 -10.2585 -10.2036 -10.2036 -10.1942 -10.1942 -10.1256 -10.1256 -10.1220 -10.1220 -10.0699 -10.0699 -10.0497 -10.0497 -10.0236 -10.0236 -10.0166 -10.0166 -10.0016 -10.0016 -9.9942 -9.9942 -9.9691 -9.9691 -9.9564 -9.9564 -9.8540 -9.8540 -9.8475 -9.8475 -9.8318 -9.8318 -9.8245 -9.8245 -9.8048 -9.8048 -9.7986 -9.7986 -9.5720 -9.5720 -9.5703 -9.5703 -9.5495 -9.5495 -9.5454 -9.5454 -8.1376 -8.1376 -8.1358 -8.1358 -8.1278 -8.1278 -8.1242 -8.1242 -1.5172 -1.5172 -1.5019 -1.5019 -0.8689 -0.8689 -0.8597 -0.8597 -0.8061 -0.8061 -0.7940 -0.7940 -0.3290 -0.3290 -0.3277 -0.3277 0.0244 0.0244 0.0249 0.0249 1.2840 1.2840 1.3097 1.3097 1.4264 1.4264 1.4779 1.4779 1.5145 1.5145 1.5539 1.5539 1.6832 1.6832 1.7422 1.7422 2.4383 2.4383 2.4474 2.4474 2.6265 2.6265 2.6519 2.6519 2.6793 2.6793 2.7066 2.7066 2.7321 2.7321 2.7462 2.7462 2.7691 2.7691 2.7972 2.7972 2.8153 2.8153 2.8460 2.8460 2.9303 2.9303 2.9449 2.9449 2.9670 2.9670 2.9975 2.9975 6.3662 6.3662 6.6356 6.6356 7.1333 7.1333 7.3014 7.3014 7.4759 7.4759 7.5557 7.5557 7.7006 7.7006 7.7708 7.7708 7.8615 7.8615 7.9280 7.9280 8.1007 8.1008 8.1290 8.1292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9995 0.9995 0.9982 0.9982 0.9830 0.9830 0.1057 0.1057 0.0387 0.0387 0.0079 0.0079 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3768-0.0000 ( 19728 PWs) bands (ev): -26.7223 -26.7223 -26.7223 -26.7223 -26.7217 -26.7217 -26.7217 -26.7217 -26.5917 -26.5917 -26.5917 -26.5917 -26.3613 -26.3613 -26.3613 -26.3613 -26.3574 -26.3574 -26.3574 -26.3574 -13.1297 -13.1297 -13.1297 -13.1297 -12.8403 -12.8403 -12.8403 -12.8403 -10.4652 -10.4652 -10.4628 -10.4628 -10.4512 -10.4512 -10.4488 -10.4488 -10.3338 -10.3338 -10.3327 -10.3327 -10.2553 -10.2553 -10.2525 -10.2525 -10.2229 -10.2229 -10.2215 -10.2215 -10.1275 -10.1275 -10.1218 -10.1218 -10.0714 -10.0714 -10.0599 -10.0599 -10.0275 -10.0275 -10.0179 -10.0179 -10.0008 -10.0008 -9.9924 -9.9924 -9.9706 -9.9706 -9.9685 -9.9685 -9.8597 -9.8597 -9.8578 -9.8578 -9.8369 -9.8369 -9.8267 -9.8267 -9.8037 -9.8037 -9.7972 -9.7972 -9.5713 -9.5713 -9.5703 -9.5703 -9.5492 -9.5492 -9.5485 -9.5485 -8.1350 -8.1350 -8.1347 -8.1347 -8.1170 -8.1170 -8.1167 -8.1167 -1.5017 -1.5017 -1.5017 -1.5017 -0.8597 -0.8597 -0.8589 -0.8589 -0.7787 -0.7787 -0.7783 -0.7783 -0.3223 -0.3223 -0.3211 -0.3211 0.0271 0.0271 0.0273 0.0273 1.3084 1.3084 1.3095 1.3095 1.4231 1.4231 1.4356 1.4356 1.4842 1.4842 1.5009 1.5009 1.6141 1.6141 1.6195 1.6195 2.4153 2.4153 2.4204 2.4204 2.6635 2.6635 2.6663 2.6663 2.6870 2.6870 2.6886 2.6886 2.7550 2.7550 2.7551 2.7551 2.7900 2.7900 2.7919 2.7919 2.8432 2.8432 2.8472 2.8472 2.9226 2.9226 2.9231 2.9231 3.0228 3.0228 3.0251 3.0251 6.8508 6.8508 6.8542 6.8542 7.2364 7.2364 7.2607 7.2607 7.4428 7.4428 7.4435 7.4435 7.6561 7.6561 7.6754 7.6754 7.7589 7.7589 7.7824 7.7824 7.9839 7.9840 8.0034 8.0034 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9997 0.9997 0.9861 0.9861 0.9815 0.9815 0.1718 0.1718 0.1668 0.1668 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3768 0.1291 ( 19780 PWs) bands (ev): -26.7223 -26.7223 -26.7223 -26.7223 -26.7217 -26.7217 -26.7217 -26.7217 -26.5917 -26.5917 -26.5917 -26.5917 -26.3614 -26.3614 -26.3614 -26.3614 -26.3574 -26.3574 -26.3574 -26.3574 -13.1297 -13.1297 -13.1297 -13.1297 -12.8403 -12.8403 -12.8403 -12.8403 -10.4663 -10.4663 -10.4654 -10.4654 -10.4482 -10.4482 -10.4472 -10.4472 -10.3346 -10.3346 -10.3341 -10.3341 -10.2497 -10.2497 -10.2478 -10.2478 -10.2285 -10.2285 -10.2274 -10.2274 -10.1269 -10.1269 -10.1241 -10.1241 -10.0675 -10.0675 -10.0617 -10.0617 -10.0228 -10.0228 -10.0167 -10.0167 -10.0003 -10.0003 -9.9947 -9.9947 -9.9712 -9.9712 -9.9698 -9.9698 -9.8595 -9.8595 -9.8587 -9.8587 -9.8342 -9.8342 -9.8292 -9.8292 -9.8021 -9.8021 -9.7989 -9.7989 -9.5711 -9.5711 -9.5706 -9.5706 -9.5491 -9.5491 -9.5487 -9.5487 -8.1322 -8.1322 -8.1321 -8.1321 -8.1197 -8.1197 -8.1195 -8.1195 -1.5034 -1.5034 -1.5033 -1.5033 -0.8604 -0.8604 -0.8600 -0.8600 -0.7744 -0.7744 -0.7742 -0.7742 -0.3214 -0.3214 -0.3208 -0.3208 0.0273 0.0273 0.0274 0.0274 1.2698 1.2698 1.2699 1.2699 1.4363 1.4363 1.4399 1.4399 1.5182 1.5182 1.5251 1.5251 1.6179 1.6179 1.6213 1.6213 2.4203 2.4203 2.4229 2.4229 2.6691 2.6691 2.6719 2.6719 2.6855 2.6855 2.6872 2.6872 2.7386 2.7386 2.7402 2.7402 2.7751 2.7751 2.7762 2.7762 2.8678 2.8678 2.8689 2.8689 2.9181 2.9181 2.9184 2.9184 3.0224 3.0224 3.0235 3.0235 6.9140 6.9140 6.9188 6.9188 7.1089 7.1089 7.1211 7.1211 7.4477 7.4477 7.4482 7.4482 7.7232 7.7232 7.7394 7.7394 7.8041 7.8041 7.8078 7.8078 7.9808 7.9808 7.9830 7.9830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9210 0.9210 0.9147 0.9147 0.2246 0.2246 0.2208 0.2208 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.9012 ev ! total energy = -966.86863202 Ry Harris-Foulkes estimate = -966.86863202 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -462.67042085 Ry hartree contribution = 293.07898769 Ry xc contribution = -208.44133642 Ry ewald contribution = -588.83313597 Ry smearing contrib. (-TS) = -0.00272647 Ry convergence has been achieved in 20 iterations Writing output data file K5AgxNOx2.save init_run : 12.29s CPU 12.65s WALL ( 1 calls) electrons : 552.99s CPU 562.78s WALL ( 1 calls) Called by init_run: wfcinit : 10.73s CPU 10.85s WALL ( 1 calls) potinit : 0.17s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 474.60s CPU 477.26s WALL ( 20 calls) sum_band : 70.34s CPU 73.94s WALL ( 20 calls) v_of_rho : 0.36s CPU 0.38s WALL ( 21 calls) v_h : 0.02s CPU 0.03s WALL ( 21 calls) v_xc : 0.34s CPU 0.34s WALL ( 21 calls) newd : 7.35s CPU 11.00s WALL ( 21 calls) mix_rho : 0.36s CPU 0.35s WALL ( 20 calls) Called by c_bands: init_us_2 : 2.29s CPU 2.31s WALL ( 738 calls) cegterg : 436.75s CPU 439.23s WALL ( 360 calls) Called by sum_band: sum_band:bec : 6.12s CPU 6.04s WALL ( 360 calls) addusdens : 5.30s CPU 8.49s WALL ( 20 calls) Called by *egterg: h_psi : 252.73s CPU 254.13s WALL ( 1582 calls) s_psi : 41.29s CPU 41.22s WALL ( 1582 calls) g_psi : 0.87s CPU 0.84s WALL ( 1204 calls) cdiaghg : 76.55s CPU 77.53s WALL ( 1564 calls) cegterg:over : 24.25s CPU 24.25s WALL ( 1204 calls) cegterg:upda : 21.46s CPU 21.55s WALL ( 1204 calls) cegterg:last : 9.04s CPU 9.06s WALL ( 360 calls) cdiaghg:chol : 4.95s CPU 5.05s WALL ( 1564 calls) cdiaghg:inve : 3.82s CPU 3.91s WALL ( 1564 calls) cdiaghg:para : 7.06s CPU 7.07s WALL ( 3128 calls) Called by h_psi: h_psi:vloc : 179.91s CPU 181.39s WALL ( 1582 calls) h_psi:vnl : 70.46s CPU 70.48s WALL ( 1582 calls) add_vuspsi : 36.16s CPU 36.15s WALL ( 1582 calls) General routines calbec : 48.77s CPU 48.75s WALL ( 1942 calls) fft : 0.72s CPU 0.75s WALL ( 635 calls) ffts : 0.08s CPU 0.09s WALL ( 164 calls) fftw : 201.38s CPU 202.98s WALL ( 767164 calls) interpolate : 0.26s CPU 0.29s WALL ( 164 calls) Parallel routines fft_scatter : 61.72s CPU 62.03s WALL ( 767963 calls) PWSCF : 9m36.22s CPU 9m50.23s WALL This run was terminated on: 19:23:32 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=