Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:53:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 77 64 17 2957 2222 325 Max 78 65 18 2960 2237 328 Sum 2787 2313 645 106507 80193 11779 bravais-lattice index = 14 lattice parameter (alat) = 10.5169 a.u. unit-cell volume = 1082.2234 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 67.0000 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)= 10.516851 celldm(2)= 1.000000 celldm(3)= 0.952333 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.213485 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.213485 0.976946 0.000000 ) a(3) = ( 0.000000 0.000000 0.952333 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.218523 -0.000000 ) b(2) = ( 0.000000 1.023598 -0.000000 ) b(3) = ( 0.000000 0.000000 1.050053 ) PseudoPot. # 1 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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, 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 Na 9.00 22.98980 Na( 1.00) Cu 11.00 63.54600 Cu( 1.00) P 5.00 30.97380 P( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4761666 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4761666 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2100105), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4200210), wk = 0.0160000 k( 4) = ( 0.0000000 0.2047195 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2047195 0.2100105), wk = 0.0320000 k( 6) = ( 0.0000000 0.2047195 0.4200210), wk = 0.0320000 k( 7) = ( 0.0000000 0.4094391 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4094391 0.2100105), wk = 0.0320000 k( 9) = ( 0.0000000 0.4094391 0.4200210), wk = 0.0320000 k( 10) = ( 0.2000000 0.0437045 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0437045 0.2100105), wk = 0.0320000 k( 12) = ( 0.2000000 0.0437045 0.4200210), wk = 0.0320000 k( 13) = ( 0.2000000 0.2484241 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2484241 0.2100105), wk = 0.0320000 k( 15) = ( 0.2000000 0.2484241 0.4200210), wk = 0.0320000 k( 16) = ( 0.2000000 0.4531436 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4531436 0.2100105), wk = 0.0320000 k( 18) = ( 0.2000000 0.4531436 0.4200210), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3657345 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3657345 0.2100105), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3657345 0.4200210), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1610150 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1610150 0.2100105), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1610150 0.4200210), wk = 0.0320000 k( 25) = ( 0.4000000 0.0874091 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0874091 0.2100105), wk = 0.0320000 k( 27) = ( 0.4000000 0.0874091 0.4200210), wk = 0.0320000 k( 28) = ( 0.4000000 0.2921286 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2921286 0.2100105), wk = 0.0320000 k( 30) = ( 0.4000000 0.2921286 0.4200210), wk = 0.0320000 k( 31) = ( 0.4000000 0.4968481 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4968481 0.2100105), wk = 0.0320000 k( 33) = ( 0.4000000 0.4968481 0.4200210), wk = 0.0320000 k( 34) = ( 0.4000000 -0.3220300 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.3220300 0.2100105), wk = 0.0320000 k( 36) = ( 0.4000000 -0.3220300 0.4200210), wk = 0.0320000 k( 37) = ( 0.4000000 -0.1173105 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.1173105 0.2100105), wk = 0.0320000 k( 39) = ( 0.4000000 -0.1173105 0.4200210), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 106507 G-vectors FFT dimensions: ( 64, 64, 60) Smooth grid: 80193 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 582, 82) NL pseudopotentials 0.85 Mb ( 291, 192) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2959) G-vector shells 0.01 Mb ( 1479) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.91 Mb ( 582, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.48 Mb ( 192, 2, 82) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 67.97405, renormalised to 68.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 66.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 2.2 total cpu time spent up to now is 30.5 secs total energy = -662.92876477 Ry Harris-Foulkes estimate = -663.19203053 Ry estimated scf accuracy < 0.37500594 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 3.9 total cpu time spent up to now is 44.6 secs total energy = -662.93070151 Ry Harris-Foulkes estimate = -663.21084501 Ry estimated scf accuracy < 0.58854926 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-04, avg # of iterations = 2.8 total cpu time spent up to now is 57.2 secs total energy = -663.03207868 Ry Harris-Foulkes estimate = -663.12306242 Ry estimated scf accuracy < 0.30868992 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 68.5 secs total energy = -663.08075629 Ry Harris-Foulkes estimate = -663.08262222 Ry estimated scf accuracy < 0.00628363 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-06, avg # of iterations = 3.4 total cpu time spent up to now is 81.8 secs total energy = -663.08168441 Ry Harris-Foulkes estimate = -663.08205148 Ry estimated scf accuracy < 0.00078828 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 2.2 total cpu time spent up to now is 93.2 secs total energy = -663.08183759 Ry Harris-Foulkes estimate = -663.08183682 Ry estimated scf accuracy < 0.00000230 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-09, avg # of iterations = 4.0 total cpu time spent up to now is 111.3 secs total energy = -663.08184069 Ry Harris-Foulkes estimate = -663.08184055 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 123.0 secs total energy = -663.08184074 Ry Harris-Foulkes estimate = -663.08184073 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 2.9 total cpu time spent up to now is 135.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10015 PWs) bands (ev): -47.0668 -47.0668 -47.0604 -47.0604 -47.0574 -47.0574 -47.0571 -47.0571 -19.1274 -19.1274 -19.1272 -19.1272 -19.1255 -19.1255 -19.0872 -19.0872 -18.9637 -18.9637 -18.9588 -18.9588 -18.9558 -18.9558 -18.9414 -18.9414 -18.9338 -18.9338 -18.9127 -18.9127 -18.9083 -18.9083 -18.8977 -18.8977 -5.1447 -5.1447 -4.0464 -4.0464 0.6752 0.6752 1.1432 1.1432 1.5811 1.5811 1.6791 1.6791 2.3419 2.3419 2.5241 2.5241 2.6484 2.6484 2.7055 2.7055 2.8860 2.8860 2.9891 2.9891 3.1852 3.1852 3.6834 3.6834 3.7321 3.7321 3.8674 3.8674 4.3766 4.3766 4.4434 4.4434 5.5952 5.5952 5.8554 5.8554 6.2678 6.2678 9.0209 9.0209 9.1453 9.1453 10.1987 10.1987 10.7320 10.7320 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2100 ( 10018 PWs) bands (ev): -47.0662 -47.0662 -47.0610 -47.0610 -47.0574 -47.0574 -47.0571 -47.0571 -19.1284 -19.1284 -19.1281 -19.1281 -19.1214 -19.1214 -19.0906 -19.0906 -18.9642 -18.9642 -18.9620 -18.9620 -18.9571 -18.9571 -18.9356 -18.9356 -18.9297 -18.9297 -18.9176 -18.9176 -18.9069 -18.9069 -18.8987 -18.8987 -5.0388 -5.0388 -4.1445 -4.1445 0.8377 0.8377 1.1892 1.1892 1.6604 1.6604 1.7723 1.7723 2.3669 2.3669 2.4475 2.4475 2.5563 2.5563 2.5780 2.5780 2.6290 2.6290 2.8900 2.8900 3.0374 3.0374 3.4133 3.4133 3.6675 3.6675 3.9293 3.9293 3.9463 3.9463 4.4500 4.4500 6.0642 6.0642 6.7482 6.7482 6.8463 6.8463 8.9731 8.9731 9.2971 9.2971 9.3452 9.3452 10.1299 10.1299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4200 ( 10032 PWs) bands (ev): -47.0646 -47.0646 -47.0626 -47.0626 -47.0573 -47.0573 -47.0572 -47.0572 -19.1298 -19.1298 -19.1295 -19.1295 -19.1116 -19.1116 -19.0997 -19.0997 -18.9684 -18.9684 -18.9669 -18.9669 -18.9464 -18.9464 -18.9316 -18.9316 -18.9285 -18.9285 -18.9254 -18.9254 -18.9034 -18.9034 -18.9003 -18.9003 -4.7591 -4.7591 -4.4140 -4.4140 1.2862 1.2862 1.4033 1.4033 1.8505 1.8505 1.8593 1.8593 1.9721 1.9721 2.1563 2.1563 2.2020 2.2020 2.5360 2.5360 2.6311 2.6311 2.6689 2.6689 2.7992 2.7992 2.8844 2.8844 3.6351 3.6351 3.7784 3.7784 4.2560 4.2560 4.4239 4.4239 6.6759 6.6759 7.6587 7.6587 7.8333 7.8333 8.2956 8.2956 9.4654 9.4654 9.6621 9.6621 9.9038 9.9038 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2047-0.0000 ( 10017 PWs) bands (ev): -47.0664 -47.0664 -47.0609 -47.0609 -47.0581 -47.0581 -47.0562 -47.0562 -19.1309 -19.1309 -19.1264 -19.1264 -19.1205 -19.1205 -19.0900 -19.0900 -18.9644 -18.9644 -18.9587 -18.9587 -18.9534 -18.9534 -18.9451 -18.9451 -18.9301 -18.9301 -18.9146 -18.9146 -18.9072 -18.9072 -18.8989 -18.8989 -5.0707 -5.0707 -4.1250 -4.1250 0.7876 0.7876 1.1907 1.1907 1.5629 1.5629 1.6936 1.6936 2.3388 2.3388 2.5068 2.5068 2.6329 2.6329 2.6800 2.6800 2.8914 2.8914 2.9850 2.9850 3.1773 3.1773 3.2362 3.2362 3.5237 3.5237 3.6200 3.6200 4.3355 4.3355 4.5595 4.5595 5.7881 5.7881 6.4327 6.4327 6.9780 6.9780 9.1257 9.1257 9.1418 9.1418 9.6470 9.6470 10.5518 10.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2047 0.2100 ( 10013 PWs) bands (ev): -47.0658 -47.0658 -47.0613 -47.0613 -47.0580 -47.0580 -47.0565 -47.0565 -19.1306 -19.1306 -19.1259 -19.1259 -19.1195 -19.1195 -19.0932 -19.0932 -18.9645 -18.9645 -18.9614 -18.9614 -18.9547 -18.9547 -18.9389 -18.9389 -18.9282 -18.9282 -18.9184 -18.9184 -18.9064 -18.9064 -18.8990 -18.8990 -4.9724 -4.9724 -4.1992 -4.1992 0.8409 0.8409 1.2576 1.2576 1.6330 1.6330 1.7848 1.7848 2.3152 2.3152 2.3750 2.3750 2.5097 2.5097 2.5700 2.5700 2.6291 2.6291 2.8816 2.8816 3.0073 3.0073 3.1823 3.1823 3.6815 3.6815 3.7427 3.7427 4.2139 4.2139 4.3775 4.3775 6.4560 6.4560 6.9496 6.9496 7.1388 7.1388 8.5178 8.5178 9.0009 9.0009 9.5718 9.5718 10.2216 10.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2047 0.4200 ( 10055 PWs) bands (ev): -47.0644 -47.0644 -47.0626 -47.0626 -47.0576 -47.0576 -47.0570 -47.0570 -19.1298 -19.1298 -19.1277 -19.1277 -19.1123 -19.1123 -19.1018 -19.1018 -18.9675 -18.9675 -18.9652 -18.9652 -18.9464 -18.9464 -18.9349 -18.9349 -18.9290 -18.9290 -18.9240 -18.9240 -18.9037 -18.9037 -18.9001 -18.9001 -4.7177 -4.7177 -4.4173 -4.4173 1.0204 1.0204 1.3715 1.3715 1.7074 1.7074 1.8986 1.8986 2.0800 2.0800 2.1628 2.1628 2.2515 2.2515 2.5446 2.5446 2.6287 2.6287 2.6719 2.6719 2.7971 2.7971 2.8821 2.8821 3.7591 3.7591 4.0129 4.0129 4.1713 4.1713 4.3530 4.3530 6.7726 6.7726 7.2177 7.2177 7.9399 7.9399 8.3511 8.3511 9.0766 9.0766 9.3663 9.3663 9.9894 9.9894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4094-0.0000 ( 10005 PWs) bands (ev): -47.0654 -47.0654 -47.0620 -47.0620 -47.0585 -47.0585 -47.0557 -47.0557 -19.1327 -19.1327 -19.1264 -19.1264 -19.1138 -19.1138 -19.0956 -19.0956 -18.9635 -18.9635 -18.9604 -18.9604 -18.9505 -18.9505 -18.9476 -18.9476 -18.9266 -18.9266 -18.9171 -18.9171 -18.9052 -18.9052 -18.9012 -18.9012 -4.9127 -4.9127 -4.2907 -4.2907 1.0080 1.0080 1.2748 1.2748 1.5174 1.5174 1.8098 1.8098 2.3073 2.3073 2.3818 2.3818 2.5688 2.5688 2.6708 2.6708 2.7232 2.7232 2.9230 2.9230 2.9898 2.9898 3.1710 3.1710 3.1923 3.1923 3.3127 3.3127 4.3277 4.3277 4.7313 4.7313 6.1281 6.1281 7.1809 7.1809 8.2914 8.2914 8.8694 8.8694 9.1488 9.1488 9.6953 9.6953 9.9247 9.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4094 0.2100 ( 10027 PWs) bands (ev): -47.0650 -47.0650 -47.0621 -47.0621 -47.0584 -47.0584 -47.0560 -47.0560 -19.1317 -19.1317 -19.1254 -19.1254 -19.1147 -19.1147 -19.0987 -19.0987 -18.9648 -18.9648 -18.9597 -18.9597 -18.9511 -18.9511 -18.9434 -18.9434 -18.9275 -18.9275 -18.9194 -18.9194 -18.9057 -18.9057 -18.8995 -18.8995 -4.8327 -4.8327 -4.3209 -4.3209 0.9524 0.9524 1.1841 1.1841 1.5793 1.5793 1.9134 1.9134 2.1915 2.1915 2.3068 2.3068 2.4196 2.4196 2.5281 2.5281 2.6095 2.6095 2.8374 2.8374 2.9389 2.9389 3.0746 3.0746 3.5134 3.5134 3.8249 3.8249 4.2950 4.2950 4.3680 4.3680 6.7759 6.7759 7.3300 7.3300 7.4764 7.4764 8.5470 8.5470 9.3296 9.3296 9.5491 9.5491 9.8182 9.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4094 0.4200 ( 10030 PWs) bands (ev): -47.0639 -47.0639 -47.0628 -47.0628 -47.0580 -47.0580 -47.0570 -47.0570 -19.1288 -19.1288 -19.1254 -19.1254 -19.1131 -19.1131 -19.1060 -19.1060 -18.9652 -18.9652 -18.9625 -18.9625 -18.9457 -18.9457 -18.9403 -18.9403 -18.9281 -18.9281 -18.9243 -18.9243 -18.9032 -18.9032 -18.9000 -18.9000 -4.6368 -4.6368 -4.4357 -4.4357 0.8442 0.8442 1.0099 1.0099 1.7753 1.7753 1.9585 1.9585 2.0987 2.0987 2.1490 2.1490 2.2854 2.2854 2.5452 2.5452 2.6419 2.6419 2.6799 2.6799 2.7926 2.7926 2.8792 2.8792 3.9321 3.9321 4.1571 4.1571 4.2905 4.2905 4.4153 4.4153 6.4883 6.4883 6.6720 6.6720 7.8713 7.8713 8.1688 8.1688 9.6102 9.6102 9.9604 9.9604 9.9925 9.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0437-0.0000 ( 10017 PWs) bands (ev): -47.0664 -47.0664 -47.0609 -47.0609 -47.0581 -47.0581 -47.0562 -47.0562 -19.1309 -19.1309 -19.1264 -19.1264 -19.1205 -19.1205 -19.0900 -19.0900 -18.9644 -18.9644 -18.9587 -18.9587 -18.9534 -18.9534 -18.9451 -18.9451 -18.9301 -18.9301 -18.9146 -18.9146 -18.9072 -18.9072 -18.8989 -18.8989 -5.0707 -5.0707 -4.1250 -4.1250 0.7876 0.7876 1.1907 1.1907 1.5629 1.5629 1.6936 1.6936 2.3388 2.3388 2.5068 2.5068 2.6329 2.6329 2.6800 2.6800 2.8914 2.8914 2.9850 2.9850 3.1773 3.1773 3.2362 3.2362 3.5237 3.5237 3.6200 3.6200 4.3355 4.3355 4.5595 4.5595 5.7881 5.7881 6.4327 6.4327 6.9780 6.9780 9.1257 9.1257 9.1418 9.1418 9.6470 9.6470 10.5518 10.5518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0437 0.2100 ( 10013 PWs) bands (ev): -47.0658 -47.0658 -47.0613 -47.0613 -47.0580 -47.0580 -47.0565 -47.0565 -19.1306 -19.1306 -19.1259 -19.1259 -19.1195 -19.1195 -19.0932 -19.0932 -18.9645 -18.9645 -18.9614 -18.9614 -18.9547 -18.9547 -18.9389 -18.9389 -18.9282 -18.9282 -18.9184 -18.9184 -18.9064 -18.9064 -18.8990 -18.8990 -4.9724 -4.9724 -4.1992 -4.1992 0.8409 0.8409 1.2576 1.2576 1.6330 1.6330 1.7848 1.7848 2.3152 2.3152 2.3750 2.3750 2.5097 2.5097 2.5700 2.5700 2.6291 2.6291 2.8816 2.8816 3.0073 3.0073 3.1823 3.1823 3.6815 3.6815 3.7427 3.7427 4.2139 4.2139 4.3775 4.3775 6.4560 6.4560 6.9496 6.9496 7.1388 7.1388 8.5178 8.5178 9.0009 9.0009 9.5718 9.5718 10.2216 10.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0437 0.4200 ( 10055 PWs) bands (ev): -47.0644 -47.0644 -47.0626 -47.0626 -47.0576 -47.0576 -47.0570 -47.0570 -19.1298 -19.1298 -19.1277 -19.1277 -19.1123 -19.1123 -19.1018 -19.1018 -18.9675 -18.9675 -18.9652 -18.9652 -18.9464 -18.9464 -18.9349 -18.9349 -18.9290 -18.9290 -18.9240 -18.9240 -18.9037 -18.9037 -18.9001 -18.9001 -4.7177 -4.7177 -4.4173 -4.4173 1.0204 1.0204 1.3715 1.3715 1.7074 1.7074 1.8986 1.8986 2.0800 2.0800 2.1628 2.1628 2.2515 2.2515 2.5446 2.5446 2.6287 2.6287 2.6719 2.6719 2.7971 2.7971 2.8821 2.8821 3.7591 3.7591 4.0129 4.0129 4.1713 4.1713 4.3530 4.3530 6.7726 6.7726 7.2177 7.2177 7.9399 7.9399 8.3511 8.3511 9.0766 9.0766 9.3663 9.3663 9.9894 9.9894 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2484-0.0000 ( 10019 PWs) bands (ev): -47.0660 -47.0660 -47.0608 -47.0608 -47.0593 -47.0593 -47.0556 -47.0556 -19.1331 -19.1331 -19.1231 -19.1231 -19.1196 -19.1196 -19.0926 -19.0926 -18.9628 -18.9628 -18.9618 -18.9618 -18.9519 -18.9519 -18.9465 -18.9465 -18.9228 -18.9228 -18.9189 -18.9189 -18.9093 -18.9093 -18.8981 -18.8981 -4.9529 -4.9529 -4.2614 -4.2614 1.0374 1.0374 1.2627 1.2627 1.5372 1.5372 1.7308 1.7308 2.3019 2.3019 2.4339 2.4339 2.6641 2.6641 2.7283 2.7283 2.7671 2.7671 2.8979 2.8979 2.9925 2.9925 3.0573 3.0573 3.1933 3.1933 3.3598 3.3598 4.4260 4.4260 4.7336 4.7336 6.0988 6.0988 7.1569 7.1569 7.5132 7.5132 8.7093 8.7094 9.5741 9.5741 9.8788 9.8788 10.2269 10.2269 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2484 0.2100 ( 10018 PWs) bands (ev): -47.0655 -47.0655 -47.0613 -47.0613 -47.0590 -47.0590 -47.0559 -47.0559 -19.1323 -19.1323 -19.1226 -19.1226 -19.1193 -19.1193 -19.0959 -19.0959 -18.9650 -18.9650 -18.9596 -18.9596 -18.9541 -18.9541 -18.9408 -18.9408 -18.9243 -18.9243 -18.9223 -18.9223 -18.9073 -18.9073 -18.8979 -18.8979 -4.8683 -4.8683 -4.2999 -4.2999 0.9773 0.9773 1.2093 1.2093 1.6180 1.6180 1.8400 1.8400 2.1869 2.1869 2.3209 2.3209 2.4161 2.4161 2.5635 2.5635 2.6277 2.6277 2.8677 2.8677 2.9611 2.9611 3.0669 3.0669 3.4328 3.4328 3.8547 3.8547 4.3282 4.3282 4.3990 4.3990 7.1144 7.1144 7.1730 7.1730 7.4444 7.4444 8.0964 8.0964 9.0679 9.0679 9.2625 9.2625 10.0355 10.0355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2484 0.4200 ( 10057 PWs) bands (ev): -47.0642 -47.0642 -47.0626 -47.0626 -47.0580 -47.0580 -47.0569 -47.0569 -19.1297 -19.1297 -19.1257 -19.1257 -19.1134 -19.1134 -19.1041 -19.1041 -18.9660 -18.9660 -18.9629 -18.9629 -18.9477 -18.9477 -18.9372 -18.9372 -18.9291 -18.9291 -18.9241 -18.9241 -18.9034 -18.9034 -18.8996 -18.8996 -4.6584 -4.6584 -4.4355 -4.4355 0.8877 0.8877 1.0695 1.0695 1.8265 1.8265 1.8923 1.8923 2.0924 2.0924 2.1427 2.1427 2.2825 2.2825 2.5525 2.5525 2.6371 2.6371 2.6749 2.6749 2.7974 2.7974 2.8799 2.8799 3.8257 3.8257 4.1983 4.1983 4.2366 4.2366 4.4148 4.4148 7.2235 7.2235 7.2795 7.2795 7.4758 7.4758 7.6851 7.6851 8.8763 8.8763 9.7649 9.7649 10.0626 10.0626 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4531-0.0000 ( 9995 PWs) bands (ev): -47.0650 -47.0650 -47.0618 -47.0618 -47.0595 -47.0595 -47.0552 -47.0552 -19.1346 -19.1346 -19.1224 -19.1224 -19.1140 -19.1140 -19.0981 -19.0981 -18.9656 -18.9656 -18.9593 -18.9593 -18.9492 -18.9492 -18.9464 -18.9464 -18.9280 -18.9280 -18.9159 -18.9159 -18.9085 -18.9085 -18.8988 -18.8988 -4.8623 -4.8623 -4.3163 -4.3163 0.9683 0.9683 1.2944 1.2944 1.5180 1.5180 1.8590 1.8590 2.2144 2.2144 2.3082 2.3082 2.5336 2.5336 2.6579 2.6579 2.7104 2.7104 2.9217 2.9217 2.9491 2.9491 3.0274 3.0274 3.1910 3.1910 3.2916 3.2916 4.5759 4.5759 4.7717 4.7717 6.1967 6.1967 7.6268 7.6268 8.2882 8.2882 8.5256 8.5256 8.9717 8.9717 9.3047 9.3047 9.7772 9.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4531 0.2100 ( 10026 PWs) bands (ev): -47.0647 -47.0647 -47.0620 -47.0620 -47.0593 -47.0593 -47.0557 -47.0557 -19.1329 -19.1329 -19.1223 -19.1223 -19.1149 -19.1149 -19.1012 -19.1012 -18.9657 -18.9657 -18.9580 -18.9580 -18.9508 -18.9508 -18.9425 -18.9425 -18.9301 -18.9301 -18.9184 -18.9184 -18.9068 -18.9068 -18.8984 -18.8984 -4.7880 -4.7880 -4.3385 -4.3385 0.9468 0.9468 1.1794 1.1794 1.5896 1.5896 1.9422 1.9422 2.1801 2.1801 2.2173 2.2173 2.3555 2.3555 2.5296 2.5296 2.6300 2.6300 2.8049 2.8049 2.9216 2.9216 3.0465 3.0465 3.2736 3.2736 3.8225 3.8225 4.3101 4.3101 4.5320 4.5320 7.1281 7.1281 7.3240 7.3240 7.8497 7.8497 8.2653 8.2653 8.8052 8.8052 9.5816 9.5816 10.0316 10.0316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4531 0.4200 ( 10028 PWs) bands (ev): -47.0637 -47.0637 -47.0627 -47.0627 -47.0583 -47.0583 -47.0569 -47.0569 -19.1286 -19.1286 -19.1238 -19.1238 -19.1141 -19.1141 -19.1080 -19.1080 -18.9645 -18.9645 -18.9603 -18.9603 -18.9473 -18.9473 -18.9398 -18.9398 -18.9304 -18.9304 -18.9237 -18.9237 -18.9030 -18.9030 -18.8996 -18.8996 -4.6089 -4.6089 -4.4321 -4.4321 0.8599 0.8599 1.0092 1.0092 1.7814 1.7814 1.9273 1.9273 2.0554 2.0554 2.1232 2.1232 2.2937 2.2937 2.5532 2.5532 2.6399 2.6399 2.6986 2.6986 2.7918 2.7918 2.8747 2.8747 3.6048 3.6048 4.0488 4.0488 4.2003 4.2003 4.3791 4.3791 7.0611 7.0611 7.1162 7.1162 7.8847 7.8847 8.0443 8.0443 9.2428 9.2428 10.0771 10.0771 10.4505 10.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3657 0.0000 ( 10012 PWs) bands (ev): -47.0650 -47.0650 -47.0622 -47.0622 -47.0590 -47.0590 -47.0554 -47.0554 -19.1345 -19.1345 -19.1230 -19.1230 -19.1139 -19.1139 -19.0980 -19.0980 -18.9674 -18.9674 -18.9551 -18.9551 -18.9487 -18.9487 -18.9462 -18.9462 -18.9347 -18.9347 -18.9137 -18.9137 -18.9054 -18.9054 -18.9005 -18.9005 -4.9600 -4.9600 -4.1763 -4.1763 0.6945 0.6945 1.2403 1.2403 1.5476 1.5476 1.7673 1.7673 2.2451 2.2451 2.4300 2.4300 2.5202 2.5202 2.6811 2.6811 2.6932 2.6932 2.9280 2.9280 2.9822 2.9822 3.1859 3.1859 3.4142 3.4142 3.5243 3.5243 4.5490 4.5490 4.6311 4.6311 6.0629 6.0629 7.3756 7.3756 7.7245 7.7245 8.4118 8.4118 8.6820 8.6820 9.1097 9.1097 9.8860 9.8860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3657 0.2100 ( 10020 PWs) bands (ev): -47.0646 -47.0646 -47.0623 -47.0623 -47.0589 -47.0589 -47.0558 -47.0558 -19.1324 -19.1324 -19.1234 -19.1234 -19.1147 -19.1147 -19.1009 -19.1009 -18.9662 -18.9662 -18.9580 -18.9580 -18.9484 -18.9484 -18.9431 -18.9431 -18.9333 -18.9333 -18.9160 -18.9160 -18.9052 -18.9052 -18.9002 -18.9002 -4.8726 -4.8726 -4.2304 -4.2304 0.7704 0.7704 1.2560 1.2560 1.5991 1.5991 1.8471 1.8471 2.2130 2.2130 2.3215 2.3215 2.4675 2.4675 2.5447 2.5447 2.6297 2.6297 2.8069 2.8069 2.9409 2.9409 3.1179 3.1179 3.3339 3.3339 3.6402 3.6402 4.1656 4.1656 4.6277 4.6277 6.9668 6.9668 7.2408 7.2408 7.6307 7.6307 8.1285 8.1285 9.0874 9.0874 9.3052 9.3052 10.5488 10.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3657 0.4200 ( 10012 PWs) bands (ev): -47.0637 -47.0637 -47.0628 -47.0628 -47.0582 -47.0582 -47.0570 -47.0570 -19.1283 -19.1283 -19.1249 -19.1249 -19.1138 -19.1138 -19.1075 -19.1075 -18.9658 -18.9658 -18.9605 -18.9605 -18.9453 -18.9453 -18.9399 -18.9399 -18.9298 -18.9298 -18.9240 -18.9240 -18.9029 -18.9029 -18.9000 -18.9000 -4.6504 -4.6504 -4.3999 -4.3999 0.9634 0.9634 1.2796 1.2796 1.6659 1.6659 1.9160 1.9160 2.0229 2.0229 2.1233 2.1233 2.2921 2.2921 2.5500 2.5500 2.6313 2.6313 2.7087 2.7087 2.7872 2.7872 2.8720 2.8720 3.5742 3.5742 3.6969 3.6969 3.9869 3.9869 4.2734 4.2734 7.0805 7.0805 7.2229 7.2229 8.2356 8.2356 8.5961 8.5961 9.5801 9.5801 9.8148 9.8148 10.3355 10.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1610-0.0000 ( 10015 PWs) bands (ev): -47.0659 -47.0659 -47.0614 -47.0614 -47.0582 -47.0582 -47.0560 -47.0560 -19.1327 -19.1327 -19.1245 -19.1245 -19.1188 -19.1188 -19.0925 -19.0925 -18.9669 -18.9669 -18.9549 -18.9549 -18.9513 -18.9513 -18.9431 -18.9431 -18.9376 -18.9376 -18.9131 -18.9131 -18.9036 -18.9036 -18.9015 -18.9015 -5.0707 -5.0707 -4.0758 -4.0758 0.6075 0.6075 1.1798 1.1798 1.6029 1.6029 1.6824 1.6824 2.3358 2.3358 2.4327 2.4327 2.5885 2.5885 2.6797 2.6797 2.9060 2.9060 2.9817 2.9817 3.0595 3.0595 3.1974 3.1974 3.6783 3.6783 3.7827 3.7827 4.4370 4.4370 4.4819 4.4819 5.9098 5.9098 6.5701 6.5701 7.0060 7.0060 8.6032 8.6032 8.9200 8.9200 9.1308 9.1308 9.9403 9.9403 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1610 0.2100 ( 10022 PWs) bands (ev): -47.0654 -47.0654 -47.0618 -47.0618 -47.0581 -47.0581 -47.0563 -47.0563 -19.1309 -19.1309 -19.1255 -19.1255 -19.1182 -19.1182 -19.0955 -19.0955 -18.9658 -18.9658 -18.9601 -18.9601 -18.9517 -18.9517 -18.9384 -18.9384 -18.9340 -18.9340 -18.9156 -18.9156 -18.9042 -18.9042 -18.9013 -18.9013 -4.9713 -4.9713 -4.1599 -4.1599 0.7739 0.7739 1.1954 1.1954 1.6806 1.6806 1.7576 1.7576 2.3132 2.3132 2.3796 2.3796 2.5070 2.5070 2.5946 2.5946 2.6481 2.6481 2.8739 2.8739 2.9904 2.9904 3.3466 3.3466 3.4080 3.4080 3.6954 3.6954 3.9094 3.9094 4.6167 4.6167 6.7349 6.7349 6.9204 6.9204 7.5179 7.5179 8.1711 8.1711 8.7371 8.7371 8.9721 8.9721 10.8850 10.8850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1610 0.4200 ( 10026 PWs) bands (ev): -47.0641 -47.0641 -47.0627 -47.0627 -47.0577 -47.0577 -47.0571 -47.0571 -19.1289 -19.1289 -19.1275 -19.1275 -19.1128 -19.1128 -19.1035 -19.1035 -18.9676 -18.9676 -18.9636 -18.9636 -18.9448 -18.9448 -18.9369 -18.9369 -18.9296 -18.9296 -18.9234 -18.9234 -18.9036 -18.9036 -18.9002 -18.9002 -4.7113 -4.7113 -4.3974 -4.3974 1.2319 1.2319 1.3457 1.3457 1.7264 1.7264 1.8300 1.8300 2.0057 2.0057 2.1310 2.1310 2.2731 2.2731 2.5467 2.5467 2.6234 2.6234 2.6922 2.6922 2.7918 2.7918 2.8767 2.8767 3.4879 3.4879 3.6744 3.6744 4.0115 4.0115 4.4194 4.4194 7.0319 7.0319 7.3848 7.3848 8.1943 8.1943 8.4144 8.4144 9.0587 9.0587 9.4406 9.4406 10.3895 10.3895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0874-0.0000 ( 10005 PWs) bands (ev): -47.0654 -47.0654 -47.0620 -47.0620 -47.0585 -47.0585 -47.0557 -47.0557 -19.1327 -19.1327 -19.1264 -19.1264 -19.1138 -19.1138 -19.0956 -19.0956 -18.9635 -18.9635 -18.9604 -18.9604 -18.9505 -18.9505 -18.9476 -18.9476 -18.9266 -18.9266 -18.9171 -18.9171 -18.9052 -18.9052 -18.9012 -18.9012 -4.9127 -4.9127 -4.2907 -4.2907 1.0080 1.0080 1.2748 1.2748 1.5174 1.5174 1.8098 1.8098 2.3073 2.3073 2.3818 2.3818 2.5688 2.5688 2.6708 2.6708 2.7232 2.7232 2.9230 2.9230 2.9898 2.9898 3.1710 3.1710 3.1923 3.1923 3.3127 3.3127 4.3277 4.3277 4.7313 4.7313 6.1281 6.1281 7.1809 7.1809 8.2914 8.2914 8.8694 8.8694 9.1488 9.1488 9.6953 9.6953 9.9247 9.9248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0874 0.2100 ( 10027 PWs) bands (ev): -47.0650 -47.0650 -47.0621 -47.0621 -47.0584 -47.0584 -47.0560 -47.0560 -19.1317 -19.1317 -19.1254 -19.1254 -19.1147 -19.1147 -19.0987 -19.0987 -18.9648 -18.9648 -18.9597 -18.9597 -18.9511 -18.9511 -18.9434 -18.9434 -18.9275 -18.9275 -18.9194 -18.9194 -18.9057 -18.9057 -18.8995 -18.8995 -4.8327 -4.8327 -4.3209 -4.3209 0.9524 0.9524 1.1841 1.1841 1.5793 1.5793 1.9134 1.9134 2.1915 2.1915 2.3068 2.3068 2.4196 2.4196 2.5281 2.5281 2.6095 2.6095 2.8374 2.8374 2.9389 2.9389 3.0746 3.0746 3.5134 3.5134 3.8249 3.8249 4.2950 4.2950 4.3680 4.3680 6.7759 6.7759 7.3300 7.3300 7.4764 7.4764 8.5470 8.5470 9.3296 9.3296 9.5491 9.5491 9.8182 9.8182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0874 0.4200 ( 10030 PWs) bands (ev): -47.0639 -47.0639 -47.0628 -47.0628 -47.0580 -47.0580 -47.0570 -47.0570 -19.1288 -19.1288 -19.1254 -19.1254 -19.1131 -19.1131 -19.1060 -19.1060 -18.9652 -18.9652 -18.9626 -18.9626 -18.9457 -18.9457 -18.9403 -18.9403 -18.9281 -18.9281 -18.9243 -18.9243 -18.9032 -18.9032 -18.9000 -18.9000 -4.6368 -4.6368 -4.4357 -4.4357 0.8442 0.8442 1.0099 1.0099 1.7753 1.7753 1.9585 1.9585 2.0987 2.0987 2.1490 2.1490 2.2854 2.2854 2.5452 2.5452 2.6419 2.6419 2.6799 2.6799 2.7926 2.7926 2.8792 2.8792 3.9321 3.9321 4.1571 4.1571 4.2905 4.2905 4.4153 4.4153 6.4883 6.4883 6.6720 6.6720 7.8713 7.8713 8.1688 8.1688 9.6102 9.6102 9.9604 9.9604 9.9925 9.9925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2921-0.0000 ( 9995 PWs) bands (ev): -47.0650 -47.0650 -47.0618 -47.0618 -47.0595 -47.0595 -47.0552 -47.0552 -19.1346 -19.1346 -19.1224 -19.1224 -19.1140 -19.1140 -19.0981 -19.0981 -18.9656 -18.9656 -18.9593 -18.9593 -18.9492 -18.9492 -18.9464 -18.9464 -18.9280 -18.9280 -18.9159 -18.9159 -18.9085 -18.9085 -18.8988 -18.8988 -4.8623 -4.8623 -4.3163 -4.3163 0.9683 0.9683 1.2944 1.2944 1.5180 1.5180 1.8590 1.8590 2.2144 2.2144 2.3082 2.3082 2.5336 2.5336 2.6579 2.6579 2.7104 2.7104 2.9217 2.9217 2.9491 2.9491 3.0274 3.0274 3.1910 3.1910 3.2916 3.2916 4.5759 4.5759 4.7717 4.7717 6.1967 6.1967 7.6268 7.6268 8.2882 8.2882 8.5256 8.5256 8.9717 8.9717 9.3047 9.3047 9.7772 9.7772 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2921 0.2100 ( 10026 PWs) bands (ev): -47.0647 -47.0647 -47.0620 -47.0620 -47.0593 -47.0593 -47.0557 -47.0557 -19.1329 -19.1329 -19.1223 -19.1223 -19.1149 -19.1149 -19.1012 -19.1012 -18.9657 -18.9657 -18.9580 -18.9580 -18.9508 -18.9508 -18.9425 -18.9425 -18.9301 -18.9301 -18.9184 -18.9184 -18.9068 -18.9068 -18.8984 -18.8984 -4.7880 -4.7880 -4.3385 -4.3385 0.9468 0.9468 1.1794 1.1794 1.5896 1.5896 1.9422 1.9422 2.1801 2.1801 2.2173 2.2173 2.3555 2.3555 2.5296 2.5296 2.6300 2.6300 2.8049 2.8049 2.9216 2.9216 3.0465 3.0465 3.2736 3.2736 3.8225 3.8225 4.3101 4.3101 4.5320 4.5320 7.1281 7.1281 7.3240 7.3240 7.8497 7.8497 8.2653 8.2653 8.8052 8.8052 9.5816 9.5816 10.0316 10.0316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2921 0.4200 ( 10028 PWs) bands (ev): -47.0637 -47.0637 -47.0627 -47.0627 -47.0583 -47.0583 -47.0569 -47.0569 -19.1286 -19.1286 -19.1238 -19.1238 -19.1141 -19.1141 -19.1080 -19.1080 -18.9645 -18.9645 -18.9603 -18.9603 -18.9473 -18.9473 -18.9398 -18.9398 -18.9304 -18.9304 -18.9237 -18.9237 -18.9030 -18.9030 -18.8996 -18.8996 -4.6089 -4.6089 -4.4321 -4.4321 0.8599 0.8599 1.0092 1.0092 1.7814 1.7814 1.9273 1.9273 2.0554 2.0554 2.1232 2.1232 2.2937 2.2937 2.5532 2.5532 2.6399 2.6399 2.6986 2.6986 2.7918 2.7918 2.8747 2.8747 3.6048 3.6048 4.0488 4.0488 4.2003 4.2003 4.3791 4.3791 7.0611 7.0611 7.1162 7.1162 7.8847 7.8847 8.0443 8.0443 9.2428 9.2428 10.0771 10.0771 10.4505 10.4505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4968-0.0000 ( 9991 PWs) bands (ev): -47.0640 -47.0640 -47.0620 -47.0620 -47.0608 -47.0608 -47.0548 -47.0548 -19.1362 -19.1362 -19.1169 -19.1169 -19.1133 -19.1133 -19.1039 -19.1039 -18.9684 -18.9684 -18.9560 -18.9560 -18.9461 -18.9461 -18.9446 -18.9446 -18.9356 -18.9356 -18.9125 -18.9125 -18.9105 -18.9105 -18.8974 -18.8974 -4.8900 -4.8900 -4.2052 -4.2052 0.6384 0.6384 1.2707 1.2707 1.5644 1.5644 1.8281 1.8281 1.9436 1.9436 2.4040 2.4040 2.4460 2.4460 2.6321 2.6321 2.7000 2.7000 2.9435 2.9435 2.9821 2.9821 3.1857 3.1857 3.3362 3.3362 3.4755 3.4755 4.7067 4.7067 4.8884 4.8884 5.8679 5.8679 7.7015 7.7015 7.7983 7.7983 8.4198 8.4198 8.6246 8.6246 9.2777 9.2777 10.3823 10.3823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4968 0.2100 ( 10021 PWs) bands (ev): -47.0638 -47.0638 -47.0622 -47.0622 -47.0602 -47.0602 -47.0553 -47.0553 -19.1338 -19.1338 -19.1178 -19.1178 -19.1146 -19.1146 -19.1066 -19.1066 -18.9667 -18.9667 -18.9561 -18.9561 -18.9482 -18.9482 -18.9413 -18.9413 -18.9363 -18.9363 -18.9161 -18.9161 -18.9070 -18.9070 -18.8982 -18.8982 -4.8098 -4.8098 -4.2482 -4.2482 0.7296 0.7296 1.2736 1.2736 1.6372 1.6372 1.9152 1.9152 1.9701 1.9701 2.2756 2.2756 2.4416 2.4416 2.5283 2.5283 2.6530 2.6530 2.7262 2.7262 2.9355 2.9355 3.0925 3.0925 3.1946 3.1946 3.6574 3.6574 4.2242 4.2242 4.5758 4.5758 6.9607 6.9607 7.6980 7.6980 7.7554 7.7554 8.5749 8.5749 8.9073 8.9073 9.4384 9.4384 10.6987 10.6987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4968 0.4200 ( 10020 PWs) bands (ev): -47.0633 -47.0633 -47.0627 -47.0627 -47.0587 -47.0587 -47.0568 -47.0568 -19.1278 -19.1278 -19.1213 -19.1213 -19.1154 -19.1154 -19.1120 -19.1120 -18.9632 -18.9632 -18.9590 -18.9590 -18.9459 -18.9459 -18.9402 -18.9402 -18.9331 -18.9331 -18.9236 -18.9236 -18.9024 -18.9024 -18.8995 -18.8995 -4.6090 -4.6090 -4.3895 -4.3895 0.9603 0.9603 1.2789 1.2789 1.7911 1.7911 1.8086 1.8086 1.9359 1.9359 2.0839 2.0839 2.2808 2.2808 2.5650 2.5650 2.6461 2.6461 2.7198 2.7198 2.7906 2.7906 2.8665 2.8665 3.3422 3.3422 3.6278 3.6278 3.8943 3.8943 3.9294 3.9294 7.9155 7.9155 8.0029 8.0029 8.2759 8.2759 8.6719 8.6719 9.0534 9.0534 9.9675 9.9675 11.0339 11.0339 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3220-0.0000 ( 10022 PWs) bands (ev): -47.0639 -47.0639 -47.0626 -47.0626 -47.0603 -47.0603 -47.0548 -47.0548 -19.1362 -19.1362 -19.1176 -19.1176 -19.1130 -19.1130 -19.1039 -19.1039 -18.9691 -18.9691 -18.9535 -18.9535 -18.9449 -18.9449 -18.9427 -18.9427 -18.9422 -18.9422 -18.9123 -18.9123 -18.9088 -18.9088 -18.8979 -18.8979 -4.9443 -4.9443 -4.1230 -4.1230 0.4984 0.4984 1.2389 1.2389 1.6314 1.6314 1.7229 1.7229 1.9524 1.9524 2.4199 2.4199 2.4934 2.4934 2.6357 2.6357 2.6971 2.6971 2.9415 2.9415 2.9867 2.9867 3.1884 3.1884 3.5997 3.5997 3.6525 3.6525 4.5874 4.5874 4.8239 4.8239 5.8787 5.8787 7.2407 7.2407 7.8608 7.8608 8.1681 8.1681 8.3486 8.3486 9.7241 9.7241 9.7451 9.7451 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3220 0.2100 ( 10044 PWs) bands (ev): -47.0637 -47.0637 -47.0627 -47.0627 -47.0599 -47.0599 -47.0554 -47.0554 -19.1336 -19.1336 -19.1188 -19.1188 -19.1143 -19.1143 -19.1063 -19.1063 -18.9671 -18.9671 -18.9560 -18.9560 -18.9454 -18.9454 -18.9433 -18.9433 -18.9377 -18.9377 -18.9150 -18.9150 -18.9064 -18.9064 -18.8990 -18.8990 -4.8569 -4.8569 -4.1858 -4.1858 0.6676 0.6676 1.2438 1.2438 1.7022 1.7022 1.7666 1.7666 2.0247 2.0247 2.3480 2.3480 2.4811 2.4811 2.6037 2.6037 2.6511 2.6511 2.7245 2.7245 2.9466 2.9466 3.1674 3.1674 3.3536 3.3536 3.4853 3.4853 3.9638 3.9638 4.6557 4.6557 6.8737 6.8737 7.8476 7.8476 7.9345 7.9345 8.3370 8.3370 8.4078 8.4078 9.6705 9.6705 10.2379 10.2379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3220 0.4200 ( 10009 PWs) bands (ev): -47.0632 -47.0632 -47.0629 -47.0629 -47.0586 -47.0586 -47.0569 -47.0569 -19.1277 -19.1277 -19.1223 -19.1223 -19.1150 -19.1150 -19.1114 -19.1114 -18.9643 -18.9643 -18.9586 -18.9586 -18.9457 -18.9457 -18.9392 -18.9392 -18.9332 -18.9332 -18.9239 -18.9239 -18.9023 -18.9023 -18.8998 -18.8998 -4.6324 -4.6324 -4.3719 -4.3719 1.1302 1.1302 1.3459 1.3459 1.7501 1.7501 1.8118 1.8118 1.9693 1.9693 2.0099 2.0099 2.2672 2.2672 2.5661 2.5661 2.6416 2.6416 2.7341 2.7341 2.7811 2.7811 2.8649 2.8649 3.3135 3.3135 3.5009 3.5009 3.5902 3.5902 3.9973 3.9973 7.7811 7.7811 8.1338 8.1338 8.6083 8.6083 9.0524 9.0524 9.2560 9.2560 9.7747 9.7747 11.0492 11.0494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1173-0.0000 ( 10012 PWs) bands (ev): -47.0650 -47.0650 -47.0622 -47.0622 -47.0590 -47.0590 -47.0554 -47.0554 -19.1345 -19.1345 -19.1230 -19.1230 -19.1139 -19.1139 -19.0980 -19.0980 -18.9674 -18.9674 -18.9551 -18.9551 -18.9487 -18.9487 -18.9462 -18.9462 -18.9347 -18.9347 -18.9137 -18.9137 -18.9054 -18.9054 -18.9005 -18.9005 -4.9600 -4.9600 -4.1763 -4.1763 0.6945 0.6945 1.2403 1.2403 1.5476 1.5476 1.7673 1.7673 2.2451 2.2451 2.4300 2.4300 2.5202 2.5202 2.6811 2.6811 2.6932 2.6932 2.9280 2.9280 2.9822 2.9822 3.1859 3.1859 3.4142 3.4142 3.5243 3.5243 4.5490 4.5490 4.6311 4.6311 6.0629 6.0629 7.3756 7.3756 7.7245 7.7245 8.4118 8.4118 8.6820 8.6820 9.1097 9.1097 9.8860 9.8860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1173 0.2100 ( 10020 PWs) bands (ev): -47.0646 -47.0646 -47.0623 -47.0623 -47.0589 -47.0589 -47.0558 -47.0558 -19.1324 -19.1324 -19.1234 -19.1234 -19.1147 -19.1147 -19.1009 -19.1009 -18.9662 -18.9662 -18.9580 -18.9580 -18.9484 -18.9484 -18.9431 -18.9431 -18.9333 -18.9333 -18.9160 -18.9160 -18.9052 -18.9052 -18.9002 -18.9002 -4.8726 -4.8726 -4.2304 -4.2304 0.7704 0.7704 1.2560 1.2560 1.5991 1.5991 1.8471 1.8471 2.2130 2.2130 2.3215 2.3215 2.4675 2.4675 2.5447 2.5447 2.6297 2.6297 2.8069 2.8069 2.9409 2.9409 3.1179 3.1179 3.3339 3.3339 3.6402 3.6402 4.1656 4.1656 4.6277 4.6277 6.9668 6.9668 7.2408 7.2408 7.6307 7.6307 8.1285 8.1285 9.0874 9.0874 9.3052 9.3052 10.5488 10.5488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1173 0.4200 ( 10012 PWs) bands (ev): -47.0637 -47.0637 -47.0628 -47.0628 -47.0582 -47.0582 -47.0570 -47.0570 -19.1283 -19.1283 -19.1249 -19.1249 -19.1138 -19.1138 -19.1075 -19.1075 -18.9658 -18.9658 -18.9605 -18.9605 -18.9453 -18.9453 -18.9399 -18.9399 -18.9298 -18.9298 -18.9240 -18.9240 -18.9029 -18.9029 -18.9000 -18.9000 -4.6504 -4.6504 -4.3999 -4.3999 0.9634 0.9634 1.2796 1.2796 1.6659 1.6659 1.9160 1.9160 2.0229 2.0229 2.1233 2.1233 2.2921 2.2921 2.5500 2.5500 2.6313 2.6313 2.7087 2.7087 2.7872 2.7872 2.8720 2.8720 3.5742 3.5742 3.6969 3.6969 3.9869 3.9869 4.2734 4.2734 7.0805 7.0805 7.2229 7.2229 8.2356 8.2356 8.5961 8.5961 9.5801 9.5801 9.8148 9.8148 10.3355 10.3355 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1687 ev ! total energy = -663.08184074 Ry Harris-Foulkes estimate = -663.08184074 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -440.35771089 Ry hartree contribution = 260.80550072 Ry xc contribution = -157.20276514 Ry ewald contribution = -326.32686543 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Na2CuP.save init_run : 4.17s CPU 4.41s WALL ( 1 calls) electrons : 126.98s CPU 128.60s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 3.89s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 108.76s CPU 110.09s WALL ( 10 calls) sum_band : 17.12s CPU 17.28s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 1.06s CPU 1.10s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.45s WALL ( 819 calls) cegterg : 103.28s CPU 104.16s WALL ( 390 calls) Called by sum_band: sum_band:bec : 1.98s CPU 1.97s WALL ( 390 calls) addusdens : 0.91s CPU 0.91s WALL ( 10 calls) Called by *egterg: h_psi : 69.74s CPU 70.46s WALL ( 1594 calls) s_psi : 6.76s CPU 6.75s WALL ( 1594 calls) g_psi : 0.19s CPU 0.18s WALL ( 1165 calls) cdiaghg : 16.11s CPU 16.15s WALL ( 1516 calls) cegterg:over : 4.28s CPU 4.34s WALL ( 1165 calls) cegterg:upda : 3.73s CPU 3.70s WALL ( 1165 calls) cegterg:last : 1.35s CPU 1.41s WALL ( 390 calls) cdiaghg:chol : 0.96s CPU 0.95s WALL ( 1516 calls) cdiaghg:inve : 0.71s CPU 0.66s WALL ( 1516 calls) cdiaghg:para : 1.28s CPU 1.16s WALL ( 3032 calls) Called by h_psi: h_psi:vloc : 60.17s CPU 60.90s WALL ( 1594 calls) h_psi:vnl : 9.24s CPU 9.29s WALL ( 1594 calls) add_vuspsi : 4.75s CPU 4.78s WALL ( 1594 calls) General routines calbec : 6.12s CPU 6.16s WALL ( 1984 calls) fft : 0.12s CPU 0.11s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 67.62s CPU 68.38s WALL ( 403584 calls) interpolate : 0.05s CPU 0.06s WALL ( 80 calls) Parallel routines fft_scatter : 21.60s CPU 21.80s WALL ( 403968 calls) PWSCF : 2m17.92s CPU 2m22.54s WALL This run was terminated on: 17:55:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=