Program PWSCF v.6.1 (svn rev. 13369) starts on 21Apr2017 at 12:38:33 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 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored 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 IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file H.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 283 160 46 39465 16746 2532 Max 284 161 48 39480 16759 2535 Sum 4543 2575 745 631617 268051 40535 bravais-lattice index = 0 lattice parameter (alat) = 14.2546 a.u. unit-cell volume = 6358.1659 (a.u.)^3 number of atoms/cell = 41 number of atomic types = 3 number of electrons = 368.00 number of Kohn-Sham states= 221 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 326.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 local-TF mixing Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) celldm(1)= 14.254561 celldm(2)= 0.000000 celldm(3)= 0.000000 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) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.534777 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.394512 ) PseudoPot. # 1 for Ni read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/Ni.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 2ea7818d390e0e17327c16e5f66f1b98 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 1195 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: aedf66b548e44bf06f0faf5f51843557 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/H.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: f1a3661ea0ac3f839cdaf0e1d6e33b37 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 7e87f09c33be2b8215bcccb0ed2e7c47 atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01100 C( 1.00) H 1.00 1.00794 H( 1.00) Starting magnetic structure atomic species magnetization Ni 1.000 C 0.000 H 0.000 No symmetry found 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 ) Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( -0.1666667 0.2886751 0.0000000 ) 3 Ni tau( 3) = ( -0.3333333 0.5773502 0.0000000 ) 4 Ni tau( 4) = ( 0.3333333 0.0000000 0.0000000 ) 5 Ni tau( 5) = ( 0.1666667 0.2886751 0.0000000 ) 6 Ni tau( 6) = ( 0.0000000 0.5773502 0.0000000 ) 7 Ni tau( 7) = ( 0.6666666 0.0000000 0.0000000 ) 8 Ni tau( 8) = ( 0.5000000 0.2886751 0.0000000 ) 9 Ni tau( 9) = ( 0.3333333 0.5773502 0.0000000 ) 10 Ni tau( 10) = ( 0.1666667 0.0962251 2.2652354 ) 11 Ni tau( 11) = ( 0.0000000 0.3849002 2.2652354 ) 12 Ni tau( 12) = ( -0.1666667 0.6735753 2.2652354 ) 13 Ni tau( 13) = ( 0.5000000 0.0962251 2.2652354 ) 14 Ni tau( 14) = ( 0.3333333 0.3849002 2.2652354 ) 15 Ni tau( 15) = ( 0.1666667 0.6735753 2.2652354 ) 16 Ni tau( 16) = ( 0.8333333 0.0962251 2.2652354 ) 17 Ni tau( 17) = ( 0.6666666 0.3849002 2.2652354 ) 18 Ni tau( 18) = ( 0.5000000 0.6735753 2.2652354 ) 19 Ni tau( 19) = ( 0.3333333 0.1924501 1.9929500 ) 20 Ni tau( 20) = ( 0.1666667 0.4811252 1.9929500 ) 21 Ni tau( 21) = ( 0.0000000 0.7698003 1.9929500 ) 22 Ni tau( 22) = ( 0.6666666 0.1924501 1.9929500 ) 23 Ni tau( 23) = ( 0.5000000 0.4811252 1.9929500 ) 24 Ni tau( 24) = ( 0.3333333 0.7698003 1.9929500 ) 25 Ni tau( 25) = ( 0.0000000 0.1924501 1.9929500 ) 26 Ni tau( 26) = ( -0.1666667 0.4811252 1.9929500 ) 27 Ni tau( 27) = ( -0.3333333 0.7698003 1.9929500 ) 28 Ni tau( 28) = ( 0.0000000 0.0000000 1.7234089 ) 29 Ni tau( 29) = ( -0.1666667 0.2886751 1.7234089 ) 30 Ni tau( 30) = ( -0.3333333 0.5773502 1.7234089 ) 31 Ni tau( 31) = ( 0.3333333 0.0000000 1.7234089 ) 32 Ni tau( 32) = ( 0.1666667 0.2886751 1.7234089 ) 33 Ni tau( 33) = ( 0.0000000 0.5773502 1.7234089 ) 34 Ni tau( 34) = ( 0.6666666 0.0000000 1.7234089 ) 35 Ni tau( 35) = ( 0.5000000 0.2886751 1.7234089 ) 36 Ni tau( 36) = ( 0.3333333 0.5773502 1.7234089 ) 37 C tau( 37) = ( 0.1554183 0.2821592 0.2884818 ) 38 H tau( 38) = ( 0.2810970 0.3549020 0.2970565 ) 39 H tau( 39) = ( 0.0478568 0.3584987 0.3492867 ) 40 H tau( 40) = ( 0.1680469 0.1508251 0.3491950 ) 41 H tau( 41) = ( 0.0265939 0.2077933 0.1362165 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( -0.0000000 0.3333333 0.0000000 ) 3 Ni tau( 3) = ( -0.0000000 0.6666666 0.0000000 ) 4 Ni tau( 4) = ( 0.3333333 0.0000000 0.0000000 ) 5 Ni tau( 5) = ( 0.3333333 0.3333333 0.0000000 ) 6 Ni tau( 6) = ( 0.3333333 0.6666666 0.0000000 ) 7 Ni tau( 7) = ( 0.6666666 0.0000000 0.0000000 ) 8 Ni tau( 8) = ( 0.6666666 0.3333333 0.0000000 ) 9 Ni tau( 9) = ( 0.6666666 0.6666666 0.0000000 ) 10 Ni tau( 10) = ( 0.2222222 0.1111111 0.8936628 ) 11 Ni tau( 11) = ( 0.2222222 0.4444444 0.8936628 ) 12 Ni tau( 12) = ( 0.2222222 0.7777777 0.8936628 ) 13 Ni tau( 13) = ( 0.5555555 0.1111111 0.8936628 ) 14 Ni tau( 14) = ( 0.5555555 0.4444444 0.8936628 ) 15 Ni tau( 15) = ( 0.5555555 0.7777777 0.8936628 ) 16 Ni tau( 16) = ( 0.8888889 0.1111111 0.8936628 ) 17 Ni tau( 17) = ( 0.8888888 0.4444444 0.8936628 ) 18 Ni tau( 18) = ( 0.8888888 0.7777777 0.8936628 ) 19 Ni tau( 19) = ( 0.4444444 0.2222222 0.7862429 ) 20 Ni tau( 20) = ( 0.4444444 0.5555556 0.7862429 ) 21 Ni tau( 21) = ( 0.4444444 0.8888889 0.7862429 ) 22 Ni tau( 22) = ( 0.7777777 0.2222222 0.7862429 ) 23 Ni tau( 23) = ( 0.7777777 0.5555556 0.7862429 ) 24 Ni tau( 24) = ( 0.7777777 0.8888889 0.7862429 ) 25 Ni tau( 25) = ( 0.1111111 0.2222222 0.7862429 ) 26 Ni tau( 26) = ( 0.1111111 0.5555556 0.7862429 ) 27 Ni tau( 27) = ( 0.1111111 0.8888889 0.7862429 ) 28 Ni tau( 28) = ( 0.0000000 0.0000000 0.6799056 ) 29 Ni tau( 29) = ( -0.0000000 0.3333333 0.6799056 ) 30 Ni tau( 30) = ( -0.0000000 0.6666666 0.6799056 ) 31 Ni tau( 31) = ( 0.3333333 0.0000000 0.6799056 ) 32 Ni tau( 32) = ( 0.3333333 0.3333333 0.6799056 ) 33 Ni tau( 33) = ( 0.3333333 0.6666666 0.6799056 ) 34 Ni tau( 34) = ( 0.6666666 0.0000000 0.6799056 ) 35 Ni tau( 35) = ( 0.6666666 0.3333333 0.6799056 ) 36 Ni tau( 36) = ( 0.6666666 0.6666666 0.6799056 ) 37 C tau( 37) = ( 0.3183229 0.3258093 0.1138096 ) 38 H tau( 38) = ( 0.4859997 0.4098055 0.1171924 ) 39 H tau( 39) = ( 0.2548361 0.4139586 0.1377978 ) 40 H tau( 40) = ( 0.2551258 0.1741578 0.1377617 ) 41 H tau( 41) = ( 0.1465634 0.2399390 0.0537391 ) number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0073 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 4) = ( 0.2500000 0.1443376 0.0000000), wk = 0.1250000 k( 5) = ( 0.2500000 0.4330127 0.0000000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.4330127 0.0000000), wk = 0.1250000 k( 7) = ( 0.2500000 -0.1443376 0.0000000), wk = 0.1250000 k( 8) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.0625000 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.1250000 k( 10) = ( -0.5000000 -0.8660254 0.0000000), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000 k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 4) = ( 0.2500000 0.0000000 0.0000000), wk = 0.1250000 k( 5) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 6) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1250000 k( 7) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( -0.5000000 0.2500000 0.0000000), wk = 0.1250000 k( 10) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0625000 Dense grid: 631617 G-vectors FFT dimensions: ( 81, 81, 216) Smooth grid: 268051 G-vectors FFT dimensions: ( 64, 64, 160) Estimated max dynamical RAM per process > 272.79MB Estimated total allocated dynamical RAM > 4364.69MB Generating pointlists ... new r_m : 0.0872 (alat units) 1.2434 (a.u.) for type 1 new r_m : 0.0599 (alat units) 0.8540 (a.u.) for type 2 new r_m : 0.0599 (alat units) 0.8540 (a.u.) for type 3 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.001215 starting charge 367.99090, renormalised to 368.00000 negative rho (up, down): 1.215E-03 7.837E-05 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% % % % You are using vdW-DF, which was implemented by the Thonhauser group. % % Please cite the following two papers that made this development % % possible and the two reviews that describe the various versions: % % % % T. Thonhauser et al., PRL 115, 136402 (2015). % % T. Thonhauser et al., PRB 76, 125112 (2007). % % K. Berland et al., Rep. Prog. Phys. 78, 066501 (2015). % % D.C. Langreth et al., J. Phys.: Condens. Matter 21, 084203 (2009). % % % % % % If you are calculating the stress with vdW-DF, please also cite: % % % % R. Sabatini et al., J. Phys.: Condens. Matter 24, 424209 (2012). % % % %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Carrying out vdW-DF run using the following parameters: Nqs = 20 Npoints = 1024 r_max = 100.000 q_mesh = 0.00001000 0.04494208 0.09755937 0.15916263 0.23128650 0.31572767 0.41458969 0.53033537 0.66584808 0.82450364 1.01025438 1.22772762 1.48234092 1.78043706 2.12944203 2.53805004 3.01644009 3.57652955 4.23227104 5.00000000 ----------------------------------------------- Non-local corr. energy = 18.93798143 Ry ----------------------------------------------- Starting wfc are 332 randomized atomic wfcs Checking if some PAW data can be deallocated... node 0, deallocated PAW data for type: 2 node 0, deallocated PAW data for type: 3 node 1, deallocated PAW data for type: 2 node 1, deallocated PAW data for type: 3 node 2, deallocated PAW data for type: 2 node 2, deallocated PAW data for type: 3 node 3, deallocated PAW data for type: 2 node 3, deallocated PAW data for type: 3 node 4, deallocated PAW data for type: 2 node 4, deallocated PAW data for type: 3 node 5, deallocated PAW data for type: 2 node 5, deallocated PAW data for type: 3 node 6, deallocated PAW data for type: 2 node 6, deallocated PAW data for type: 3 node 7, deallocated PAW data for type: 2 node 7, deallocated PAW data for type: 3 node 8, deallocated PAW data for type: 2 node 8, deallocated PAW data for type: 3 node 9, deallocated PAW data for type: 2 node 9, deallocated PAW data for type: 3 node 10, deallocated PAW data for type: 2 node 10, deallocated PAW data for type: 3 node 11, deallocated PAW data for type: 2 node 11, deallocated PAW data for type: 3 node 12, deallocated PAW data for type: 2 node 12, deallocated PAW data for type: 3 node 13, deallocated PAW data for type: 3 node 14, deallocated PAW data for type: 1 node 14, deallocated PAW data for type: 2 node 15, deallocated PAW data for type: 1 node 15, deallocated PAW data for type: 2 total cpu time spent up to now is 32.9 secs per-process dynamical memory: 261.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 negative rho (up, down): 3.323E-04 2.665E-09 ----------------------------------------------- Non-local corr. energy = 18.99080897 Ry ----------------------------------------------- total cpu time spent up to now is 89.4 secs total energy = -6753.49979278 Ry Harris-Foulkes estimate = -6750.33337504 Ry estimated scf accuracy < 53.01706581 Ry total magnetization = 73.80 Bohr mag/cell absolute magnetization = 76.78 Bohr mag/cell iteration # 2 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 6.729E-06 5.880E-09 ----------------------------------------------- Non-local corr. energy = 19.19550175 Ry ----------------------------------------------- total cpu time spent up to now is 130.2 secs total energy = -6766.99755872 Ry Harris-Foulkes estimate = -6754.63179755 Ry estimated scf accuracy < 36.63774715 Ry total magnetization = 67.53 Bohr mag/cell absolute magnetization = 67.60 Bohr mag/cell iteration # 3 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.96E-03, avg # of iterations = 1.0 negative rho (up, down): 4.552E-09 3.101E-08 ----------------------------------------------- Non-local corr. energy = 19.40315119 Ry ----------------------------------------------- total cpu time spent up to now is 170.7 secs total energy = -6775.87504436 Ry Harris-Foulkes estimate = -6767.59258573 Ry estimated scf accuracy < 22.65366690 Ry total magnetization = 52.77 Bohr mag/cell absolute magnetization = 53.22 Bohr mag/cell iteration # 4 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.16E-03, avg # of iterations = 1.0 negative rho (up, down): 0.000E+00 2.053E-08 ----------------------------------------------- Non-local corr. energy = 19.58247179 Ry ----------------------------------------------- total cpu time spent up to now is 214.0 secs total energy = -6778.52608630 Ry Harris-Foulkes estimate = -6776.53584550 Ry estimated scf accuracy < 7.25630925 Ry total magnetization = 36.54 Bohr mag/cell absolute magnetization = 40.59 Bohr mag/cell iteration # 5 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.97E-03, avg # of iterations = 1.4 ----------------------------------------------- Non-local corr. energy = 19.60599372 Ry ----------------------------------------------- total cpu time spent up to now is 255.7 secs total energy = -6778.99385360 Ry Harris-Foulkes estimate = -6779.05455882 Ry estimated scf accuracy < 2.50582226 Ry total magnetization = 25.26 Bohr mag/cell absolute magnetization = 31.68 Bohr mag/cell iteration # 6 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.81E-04, avg # of iterations = 1.4 ----------------------------------------------- Non-local corr. energy = 19.61066979 Ry ----------------------------------------------- total cpu time spent up to now is 297.7 secs total energy = -6779.00586426 Ry Harris-Foulkes estimate = -6779.06608208 Ry estimated scf accuracy < 1.04257225 Ry total magnetization = 23.39 Bohr mag/cell absolute magnetization = 29.56 Bohr mag/cell iteration # 7 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 2.6 ----------------------------------------------- Non-local corr. energy = 19.57941794 Ry ----------------------------------------------- total cpu time spent up to now is 346.9 secs total energy = -6779.02071540 Ry Harris-Foulkes estimate = -6779.05376789 Ry estimated scf accuracy < 0.38570849 Ry total magnetization = 21.31 Bohr mag/cell absolute magnetization = 27.18 Bohr mag/cell iteration # 8 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.5 ----------------------------------------------- Non-local corr. energy = 19.52373303 Ry ----------------------------------------------- total cpu time spent up to now is 398.1 secs total energy = -6779.00404503 Ry Harris-Foulkes estimate = -6779.03504698 Ry estimated scf accuracy < 0.23383265 Ry total magnetization = 20.79 Bohr mag/cell absolute magnetization = 26.05 Bohr mag/cell iteration # 9 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 5.1 ----------------------------------------------- Non-local corr. energy = 19.51804126 Ry ----------------------------------------------- total cpu time spent up to now is 458.9 secs total energy = -6779.02864984 Ry Harris-Foulkes estimate = -6779.02898043 Ry estimated scf accuracy < 0.11595550 Ry total magnetization = 21.42 Bohr mag/cell absolute magnetization = 25.45 Bohr mag/cell iteration # 10 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.15E-05, avg # of iterations = 4.5 ----------------------------------------------- Non-local corr. energy = 19.52730744 Ry ----------------------------------------------- total cpu time spent up to now is 512.5 secs total energy = -6779.01634401 Ry Harris-Foulkes estimate = -6779.03309131 Ry estimated scf accuracy < 0.10495028 Ry total magnetization = 22.57 Bohr mag/cell absolute magnetization = 26.30 Bohr mag/cell iteration # 11 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.85E-05, avg # of iterations = 4.0 ----------------------------------------------- Non-local corr. energy = 19.53131417 Ry ----------------------------------------------- total cpu time spent up to now is 564.4 secs total energy = -6778.99910218 Ry Harris-Foulkes estimate = -6779.02116371 Ry estimated scf accuracy < 0.06924395 Ry total magnetization = 23.87 Bohr mag/cell absolute magnetization = 27.30 Bohr mag/cell iteration # 12 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.88E-05, avg # of iterations = 7.7 ----------------------------------------------- Non-local corr. energy = 19.52991626 Ry ----------------------------------------------- total cpu time spent up to now is 637.0 secs total energy = -6779.00707229 Ry Harris-Foulkes estimate = -6779.00485077 Ry estimated scf accuracy < 0.03894276 Ry total magnetization = 24.20 Bohr mag/cell absolute magnetization = 27.23 Bohr mag/cell iteration # 13 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 1.5 ----------------------------------------------- Non-local corr. energy = 19.53372889 Ry ----------------------------------------------- total cpu time spent up to now is 679.0 secs total energy = -6779.00568454 Ry Harris-Foulkes estimate = -6779.00940553 Ry estimated scf accuracy < 0.02877123 Ry total magnetization = 23.03 Bohr mag/cell absolute magnetization = 26.15 Bohr mag/cell iteration # 14 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.82E-06, avg # of iterations = 6.8 ----------------------------------------------- Non-local corr. energy = 19.54638371 Ry ----------------------------------------------- total cpu time spent up to now is 743.7 secs total energy = -6778.99344619 Ry Harris-Foulkes estimate = -6779.00630321 Ry estimated scf accuracy < 0.02142754 Ry total magnetization = 22.64 Bohr mag/cell absolute magnetization = 25.78 Bohr mag/cell iteration # 15 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.82E-06, avg # of iterations = 8.8 negative rho (up, down): 3.724E-08 0.000E+00 ----------------------------------------------- Non-local corr. energy = 19.54682676 Ry ----------------------------------------------- total cpu time spent up to now is 817.3 secs total energy = -6778.99256520 Ry Harris-Foulkes estimate = -6778.99439557 Ry estimated scf accuracy < 0.01158754 Ry total magnetization = 22.54 Bohr mag/cell absolute magnetization = 25.88 Bohr mag/cell iteration # 16 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.15E-06, avg # of iterations = 3.9 negative rho (up, down): 4.419E-04 1.654E-04 ----------------------------------------------- Non-local corr. energy = 19.54890076 Ry ----------------------------------------------- total cpu time spent up to now is 868.2 secs total energy = -6778.98858245 Ry Harris-Foulkes estimate = -6778.99277967 Ry estimated scf accuracy < 0.01090147 Ry total magnetization = 22.60 Bohr mag/cell absolute magnetization = 25.97 Bohr mag/cell iteration # 17 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.96E-06, avg # of iterations = 10.6 negative rho (up, down): 1.025E-03 5.278E-04 ----------------------------------------------- Non-local corr. energy = 19.55083278 Ry ----------------------------------------------- total cpu time spent up to now is 947.4 secs total energy = -6778.98645770 Ry Harris-Foulkes estimate = -6778.98877263 Ry estimated scf accuracy < 0.00835241 Ry total magnetization = 22.57 Bohr mag/cell absolute magnetization = 25.99 Bohr mag/cell iteration # 18 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.27E-06, avg # of iterations = 8.1 negative rho (up, down): 1.066E-03 5.902E-04 ----------------------------------------------- Non-local corr. energy = 19.55007919 Ry ----------------------------------------------- total cpu time spent up to now is 1014.0 secs total energy = -6778.98476743 Ry Harris-Foulkes estimate = -6778.98656848 Ry estimated scf accuracy < 0.00562858 Ry total magnetization = 22.43 Bohr mag/cell absolute magnetization = 25.90 Bohr mag/cell iteration # 19 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.53E-06, avg # of iterations = 10.8 negative rho (up, down): 5.302E-04 2.699E-04 ----------------------------------------------- Non-local corr. energy = 19.54608129 Ry ----------------------------------------------- total cpu time spent up to now is 1096.3 secs total energy = -6778.98460927 Ry Harris-Foulkes estimate = -6778.98486629 Ry estimated scf accuracy < 0.00313209 Ry total magnetization = 22.49 Bohr mag/cell absolute magnetization = 25.99 Bohr mag/cell iteration # 20 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.51E-07, avg # of iterations = 7.3 negative rho (up, down): 9.224E-04 6.971E-04 ----------------------------------------------- Non-local corr. energy = 19.53955672 Ry ----------------------------------------------- total cpu time spent up to now is 1162.5 secs total energy = -6778.98575710 Ry Harris-Foulkes estimate = -6778.98473848 Ry estimated scf accuracy < 0.00171634 Ry total magnetization = 22.69 Bohr mag/cell absolute magnetization = 26.19 Bohr mag/cell iteration # 21 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.66E-07, avg # of iterations = 10.8 negative rho (up, down): 1.198E-03 9.451E-04 ----------------------------------------------- Non-local corr. energy = 19.53972330 Ry ----------------------------------------------- total cpu time spent up to now is 1246.1 secs total energy = -6778.98612131 Ry Harris-Foulkes estimate = -6778.98595648 Ry estimated scf accuracy < 0.00052705 Ry total magnetization = 22.86 Bohr mag/cell absolute magnetization = 26.39 Bohr mag/cell iteration # 22 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.43E-07, avg # of iterations = 6.8 negative rho (up, down): 9.642E-04 7.438E-04 ----------------------------------------------- Non-local corr. energy = 19.53946962 Ry ----------------------------------------------- total cpu time spent up to now is 1308.2 secs total energy = -6778.98629254 Ry Harris-Foulkes estimate = -6778.98613436 Ry estimated scf accuracy < 0.00037361 Ry total magnetization = 22.86 Bohr mag/cell absolute magnetization = 26.40 Bohr mag/cell iteration # 23 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.02E-07, avg # of iterations = 8.3 negative rho (up, down): 9.096E-04 6.947E-04 ----------------------------------------------- Non-local corr. energy = 19.53954087 Ry ----------------------------------------------- total cpu time spent up to now is 1378.2 secs total energy = -6778.98658376 Ry Harris-Foulkes estimate = -6778.98629739 Ry estimated scf accuracy < 0.00025039 Ry total magnetization = 22.87 Bohr mag/cell absolute magnetization = 26.41 Bohr mag/cell iteration # 24 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.80E-08, avg # of iterations = 10.3 negative rho (up, down): 1.127E-03 9.132E-04 ----------------------------------------------- Non-local corr. energy = 19.53967059 Ry ----------------------------------------------- total cpu time spent up to now is 1461.8 secs total energy = -6778.98660390 Ry Harris-Foulkes estimate = -6778.98660971 Ry estimated scf accuracy < 0.00008809 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.39 Bohr mag/cell iteration # 25 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.39E-08, avg # of iterations = 1.7 negative rho (up, down): 1.727E-03 1.517E-03 ----------------------------------------------- Non-local corr. energy = 19.53993396 Ry ----------------------------------------------- total cpu time spent up to now is 1506.6 secs total energy = -6778.98658135 Ry Harris-Foulkes estimate = -6778.98660619 Ry estimated scf accuracy < 0.00005952 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.39 Bohr mag/cell iteration # 26 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.62E-08, avg # of iterations = 3.0 negative rho (up, down): 1.694E-03 1.482E-03 ----------------------------------------------- Non-local corr. energy = 19.54022975 Ry ----------------------------------------------- total cpu time spent up to now is 1556.0 secs total energy = -6778.98658074 Ry Harris-Foulkes estimate = -6778.98658513 Ry estimated scf accuracy < 0.00003028 Ry total magnetization = 22.84 Bohr mag/cell absolute magnetization = 26.39 Bohr mag/cell iteration # 27 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.23E-09, avg # of iterations = 1.7 negative rho (up, down): 1.756E-03 1.555E-03 ----------------------------------------------- Non-local corr. energy = 19.54027225 Ry ----------------------------------------------- total cpu time spent up to now is 1599.7 secs total energy = -6778.98658130 Ry Harris-Foulkes estimate = -6778.98658190 Ry estimated scf accuracy < 0.00001941 Ry total magnetization = 22.84 Bohr mag/cell absolute magnetization = 26.39 Bohr mag/cell iteration # 28 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.27E-09, avg # of iterations = 1.8 negative rho (up, down): 1.009E-03 7.955E-04 ----------------------------------------------- Non-local corr. energy = 19.54033761 Ry ----------------------------------------------- total cpu time spent up to now is 1643.6 secs total energy = -6778.98659177 Ry Harris-Foulkes estimate = -6778.98658174 Ry estimated scf accuracy < 0.00001216 Ry total magnetization = 22.84 Bohr mag/cell absolute magnetization = 26.39 Bohr mag/cell iteration # 29 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.30E-09, avg # of iterations = 2.6 negative rho (up, down): 7.176E-04 5.329E-04 ----------------------------------------------- Non-local corr. energy = 19.54031396 Ry ----------------------------------------------- total cpu time spent up to now is 1692.3 secs total energy = -6778.98659331 Ry Harris-Foulkes estimate = -6778.98659260 Ry estimated scf accuracy < 0.00000742 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.40 Bohr mag/cell iteration # 30 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 2.3 negative rho (up, down): 6.934E-04 5.129E-04 ----------------------------------------------- Non-local corr. energy = 19.54024124 Ry ----------------------------------------------- total cpu time spent up to now is 1739.5 secs total energy = -6778.98659379 Ry Harris-Foulkes estimate = -6778.98659379 Ry estimated scf accuracy < 0.00000233 Ry total magnetization = 22.86 Bohr mag/cell absolute magnetization = 26.40 Bohr mag/cell iteration # 31 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.34E-10, avg # of iterations = 2.4 negative rho (up, down): 7.345E-04 5.464E-04 ----------------------------------------------- Non-local corr. energy = 19.54018726 Ry ----------------------------------------------- total cpu time spent up to now is 1787.3 secs total energy = -6778.98659506 Ry Harris-Foulkes estimate = -6778.98659394 Ry estimated scf accuracy < 0.00000113 Ry total magnetization = 22.86 Bohr mag/cell absolute magnetization = 26.40 Bohr mag/cell iteration # 32 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.08E-10, avg # of iterations = 2.4 negative rho (up, down): 8.639E-04 6.715E-04 ----------------------------------------------- Non-local corr. energy = 19.54013254 Ry ----------------------------------------------- total cpu time spent up to now is 1834.7 secs total energy = -6778.98659505 Ry Harris-Foulkes estimate = -6778.98659517 Ry estimated scf accuracy < 0.00000084 Ry total magnetization = 22.87 Bohr mag/cell absolute magnetization = 26.41 Bohr mag/cell iteration # 33 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.2 negative rho (up, down): 8.679E-04 6.693E-04 ----------------------------------------------- Non-local corr. energy = 19.54012300 Ry ----------------------------------------------- total cpu time spent up to now is 1881.5 secs total energy = -6778.98659560 Ry Harris-Foulkes estimate = -6778.98659514 Ry estimated scf accuracy < 0.00000028 Ry total magnetization = 22.87 Bohr mag/cell absolute magnetization = 26.41 Bohr mag/cell iteration # 34 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.73E-11, avg # of iterations = 3.0 negative rho (up, down): 8.546E-04 6.548E-04 ----------------------------------------------- Non-local corr. energy = 19.54014016 Ry ----------------------------------------------- total cpu time spent up to now is 1934.2 secs total energy = -6778.98659580 Ry Harris-Foulkes estimate = -6778.98659565 Ry estimated scf accuracy < 0.00000013 Ry total magnetization = 22.88 Bohr mag/cell absolute magnetization = 26.42 Bohr mag/cell iteration # 35 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 2.0 negative rho (up, down): 8.215E-04 6.210E-04 ----------------------------------------------- Non-local corr. energy = 19.54015922 Ry ----------------------------------------------- total cpu time spent up to now is 1980.4 secs total energy = -6778.98659592 Ry Harris-Foulkes estimate = -6778.98659581 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 22.88 Bohr mag/cell absolute magnetization = 26.42 Bohr mag/cell iteration # 36 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.57E-11, avg # of iterations = 3.6 negative rho (up, down): 8.195E-04 6.189E-04 ----------------------------------------------- Non-local corr. energy = 19.54017001 Ry ----------------------------------------------- total cpu time spent up to now is 2046.8 secs total energy = -6778.98659593 Ry Harris-Foulkes estimate = -6778.98659593 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 22.88 Bohr mag/cell absolute magnetization = 26.42 Bohr mag/cell iteration # 37 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.30E-12, avg # of iterations = 2.2 negative rho (up, down): 8.168E-04 6.168E-04 ----------------------------------------------- Non-local corr. energy = 19.54015922 Ry ----------------------------------------------- Magnetic moment per site: atom: 1 charge: 6.5709 magn: 0.5426 constr: 0.0000 atom: 2 charge: 6.5709 magn: 0.5427 constr: 0.0000 atom: 3 charge: 6.5640 magn: 0.6282 constr: 0.0000 atom: 4 charge: 6.5687 magn: 0.6221 constr: 0.0000 atom: 5 charge: 6.5586 magn: 0.3137 constr: 0.0000 atom: 6 charge: 6.5687 magn: 0.6221 constr: 0.0000 atom: 7 charge: 6.5645 magn: 0.6219 constr: 0.0000 atom: 8 charge: 6.5672 magn: 0.6102 constr: 0.0000 atom: 9 charge: 6.5673 magn: 0.6101 constr: 0.0000 atom: 10 charge: 6.5573 magn: 0.6286 constr: 0.0000 atom: 11 charge: 6.5573 magn: 0.6286 constr: 0.0000 atom: 12 charge: 6.5565 magn: 0.6363 constr: 0.0000 atom: 13 charge: 6.5570 magn: 0.6347 constr: 0.0000 atom: 14 charge: 6.5561 magn: 0.5980 constr: 0.0000 atom: 15 charge: 6.5570 magn: 0.6347 constr: 0.0000 atom: 16 charge: 6.5570 magn: 0.6375 constr: 0.0000 atom: 17 charge: 6.5566 magn: 0.6298 constr: 0.0000 atom: 18 charge: 6.5566 magn: 0.6298 constr: 0.0000 atom: 19 charge: 6.5578 magn: 0.6487 constr: 0.0000 atom: 20 charge: 6.5578 magn: 0.6487 constr: 0.0000 atom: 21 charge: 6.5576 magn: 0.6427 constr: 0.0000 atom: 22 charge: 6.5575 magn: 0.6478 constr: 0.0000 atom: 23 charge: 6.5580 magn: 0.6289 constr: 0.0000 atom: 24 charge: 6.5575 magn: 0.6478 constr: 0.0000 atom: 25 charge: 6.5579 magn: 0.6433 constr: 0.0000 atom: 26 charge: 6.5578 magn: 0.6431 constr: 0.0000 atom: 27 charge: 6.5578 magn: 0.6431 constr: 0.0000 atom: 28 charge: 6.5656 magn: 0.6226 constr: 0.0000 atom: 29 charge: 6.5656 magn: 0.6226 constr: 0.0000 atom: 30 charge: 6.5649 magn: 0.6487 constr: 0.0000 atom: 31 charge: 6.5656 magn: 0.6224 constr: 0.0000 atom: 32 charge: 6.5652 magn: 0.6294 constr: 0.0000 atom: 33 charge: 6.5656 magn: 0.6224 constr: 0.0000 atom: 34 charge: 6.5653 magn: 0.6244 constr: 0.0000 atom: 35 charge: 6.5655 magn: 0.6260 constr: 0.0000 atom: 36 charge: 6.5655 magn: 0.6260 constr: 0.0000 atom: 37 charge: 0.8400 magn: -0.0016 constr: 0.0000 atom: 38 charge: 0.4984 magn: -0.0014 constr: 0.0000 atom: 39 charge: 0.5040 magn: -0.0000 constr: 0.0000 atom: 40 charge: 0.5040 magn: -0.0000 constr: 0.0000 atom: 41 charge: 0.3950 magn: -0.0036 constr: 0.0000 total cpu time spent up to now is 2096.2 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -9.8648 -5.2796 -4.3174 -3.6747 -2.8221 -2.7311 -2.2382 -2.2090 -2.2077 -2.2056 -2.2052 -2.2040 -1.9848 -1.6095 -1.5222 -1.5150 -1.5090 -1.5081 -1.5080 -1.3329 -0.8846 -0.8731 -0.8603 -0.8576 -0.8551 -0.7465 -0.6214 -0.6105 -0.6083 -0.6080 -0.6047 -0.5950 -0.3868 -0.3839 -0.3779 -0.3772 -0.3672 -0.3639 -0.3603 -0.3522 -0.3500 -0.3384 -0.2919 -0.2878 -0.1883 -0.1878 -0.1858 -0.1837 -0.0899 -0.0754 -0.0315 -0.0158 -0.0145 -0.0070 -0.0050 0.0204 0.0619 0.0896 0.4304 0.4610 0.4641 0.4652 0.4694 0.4999 0.5249 0.5321 0.5350 0.5432 0.5642 0.6164 0.6191 0.6222 0.6250 0.6284 0.6568 0.6915 0.7908 0.7908 0.8031 0.8081 0.8083 0.8957 0.8978 0.9005 0.9006 0.9025 0.9288 0.9556 0.9569 0.9629 1.0050 1.0064 1.0091 1.0099 1.0126 1.0160 1.0278 1.0343 1.0428 1.0567 1.0701 1.0777 1.0794 1.0858 1.0888 1.1509 1.1663 1.1694 1.1810 1.1823 1.2813 1.3800 1.4403 1.4430 1.4550 1.4577 1.4739 1.4943 1.5072 1.5156 1.5171 1.5177 1.5242 1.6128 1.6567 1.6574 1.6824 1.6887 1.6925 1.7003 1.7734 1.8364 1.8367 1.8635 1.8654 1.8680 1.8687 1.9292 1.9371 1.9430 1.9443 1.9476 1.9496 1.9734 1.9754 2.0340 2.0373 2.0387 2.0459 2.0495 2.0976 2.1342 2.1350 2.1364 2.1372 2.1396 2.1425 2.1737 2.2045 2.2062 2.2302 2.2380 2.2394 2.2462 2.2475 2.2506 2.2605 2.2712 2.2783 2.2793 2.2794 2.2857 2.2872 2.2918 2.2945 2.2990 2.3070 2.3265 2.3315 2.3347 2.3530 2.3554 2.3575 2.3599 2.3633 2.3633 2.3690 2.3724 2.3731 2.3748 2.3832 2.4875 2.4932 2.5197 2.5264 2.5304 2.5308 2.5323 2.5416 2.8749 3.4380 3.6099 3.7083 3.7181 3.7289 3.7417 4.4970 5.7395 6.0307 6.0821 6.0941 6.1449 6.5402 6.9497 7.2130 7.5268 7.8821 7.8894 8.0833 8.1221 8.1227 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 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9997 0.9997 0.9997 0.9997 0.9997 0.9997 0.9996 0.9996 0.9995 0.9995 0.9994 0.9994 0.9994 0.9994 0.9994 0.9994 0.9993 0.9993 0.9993 0.9993 0.9979 0.9978 0.9971 0.9969 0.9968 0.9968 0.9967 0.9964 0.9088 0.0345 0.0064 0.0024 0.0022 0.0019 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 k = 0.0000 0.2887 0.0000 ( 33553 PWs) bands (ev): -9.8643 -5.0558 -4.2389 -3.5736 -3.3078 -2.8307 -2.7176 -2.5910 -2.5454 -2.1633 -1.8830 -1.6831 -1.6572 -1.6525 -1.6038 -1.5127 -1.3887 -1.2529 -1.2360 -1.2127 -0.9431 -0.8556 -0.8131 -0.7894 -0.7806 -0.7713 -0.7129 -0.6402 -0.6337 -0.6319 -0.6298 -0.6113 -0.6067 -0.5848 -0.5303 -0.4648 -0.4591 -0.3844 -0.3783 -0.3648 -0.3550 -0.2805 -0.2763 -0.2044 -0.1853 -0.1729 -0.1389 -0.1159 -0.1039 -0.0904 -0.0656 0.0410 0.0428 0.0761 0.0870 0.1061 0.1305 0.2246 0.2433 0.2544 0.2719 0.4076 0.4247 0.4453 0.4719 0.4878 0.5089 0.5346 0.5433 0.5534 0.5564 0.5748 0.6446 0.6697 0.6924 0.7156 0.7344 0.7623 0.8229 0.8342 0.8379 0.8527 0.8675 0.8729 0.8932 0.8960 0.9119 0.9258 0.9330 0.9436 0.9492 0.9554 0.9672 0.9732 0.9794 0.9908 1.0177 1.0280 1.0602 1.0646 1.0772 1.0907 1.1025 1.1130 1.1272 1.1329 1.1487 1.1612 1.1651 1.1707 1.1813 1.1898 1.2024 1.2417 1.2595 1.3149 1.4047 1.4688 1.4761 1.4847 1.4957 1.5247 1.5434 1.5581 1.5628 1.5655 1.5680 1.5738 1.6314 1.6555 1.6827 1.7403 1.7641 1.7677 1.7758 1.7810 1.8481 1.8579 1.8689 1.8907 1.9005 1.9204 1.9596 1.9666 1.9726 1.9846 1.9902 1.9997 2.0020 2.0229 2.0522 2.0655 2.0730 2.1003 2.1080 2.1098 2.1189 2.1213 2.1417 2.1499 2.1947 2.2082 2.2403 2.2822 2.2948 2.3038 2.3054 2.3157 2.3195 2.3339 2.3482 2.3734 2.3807 2.3849 2.3906 2.3914 2.3997 2.4120 2.4168 2.4187 2.4282 2.4430 2.4522 2.4786 2.4888 2.4950 2.5011 2.5031 2.5091 2.5190 2.5911 2.6193 2.6506 2.7800 2.9088 2.9154 3.0139 3.1850 3.2065 3.2889 3.4468 3.5011 3.7710 4.2127 4.4681 4.6814 4.8414 5.0864 5.5691 5.8317 5.8558 5.9240 6.3984 6.6344 6.7339 6.8372 6.9196 6.9600 7.1629 7.4074 7.5972 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9997 0.9997 0.9997 0.9996 0.9996 0.9996 0.9995 0.9993 0.9993 0.9993 0.9992 0.9992 0.9991 0.9990 0.9990 0.9990 0.9988 0.9987 0.9985 0.9981 0.9979 0.9978 0.9976 0.9976 0.9974 0.9972 0.9942 0.9923 0.9895 0.9626 0.8766 0.8692 0.7128 0.3096 0.2655 0.1370 0.0317 0.0187 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 k = 0.0000-0.5774 0.0000 ( 33478 PWs) bands (ev): -9.8637 -4.5217 -4.3406 -4.0185 -3.1690 -3.0771 -2.7894 -2.7611 -2.7175 -2.3939 -1.7373 -1.7131 -1.5322 -1.3865 -1.2937 -1.2263 -1.0853 -1.0803 -1.0798 -1.0776 -1.0277 -0.9767 -0.9130 -0.9112 -0.9092 -0.9016 -0.8510 -0.7405 -0.7031 -0.6893 -0.6352 -0.5952 -0.5738 -0.5708 -0.5536 -0.5397 -0.5371 -0.5354 -0.5016 -0.3025 -0.2969 -0.2712 -0.2454 -0.2211 -0.2145 -0.2094 -0.0991 -0.0883 -0.0604 -0.0546 -0.0486 -0.0213 0.0743 0.0944 0.1954 0.2105 0.2227 0.2277 0.2622 0.2688 0.2777 0.2881 0.3502 0.3760 0.4679 0.4837 0.4978 0.5037 0.5056 0.5299 0.5619 0.5653 0.5682 0.6024 0.6173 0.6257 0.6424 0.6798 0.6839 0.6888 0.6938 0.7159 0.7815 0.7925 0.8301 0.8457 0.8550 0.8631 0.8791 0.8902 0.9039 0.9495 0.9584 0.9669 0.9728 1.0140 1.0176 1.0779 1.0897 1.1004 1.1052 1.1113 1.1134 1.1204 1.1603 1.1637 1.1813 1.1876 1.2438 1.2820 1.3041 1.3173 1.3226 1.3311 1.3386 1.3419 1.3951 1.4034 1.4170 1.4261 1.4309 1.4371 1.4705 1.4746 1.4838 1.4931 1.4962 1.5067 1.5427 1.5561 1.5725 1.5911 1.6056 1.6095 1.6163 1.7302 1.7339 1.7369 1.8178 1.8237 1.8501 1.8975 1.9556 1.9658 1.9682 1.9946 2.0000 2.0091 2.0410 2.0420 2.0452 2.0498 2.0798 2.0845 2.1168 2.1299 2.1323 2.1380 2.1464 2.1506 2.1543 2.1702 2.2343 2.2789 2.3086 2.3307 2.3334 2.3473 2.3508 2.3582 2.3618 2.3703 2.3936 2.3983 2.4087 2.4111 2.4264 2.4730 2.4807 2.4915 2.4932 2.4945 2.5017 2.5022 2.5039 2.5111 2.5589 2.5682 2.5770 2.5777 2.5809 2.7020 2.7180 2.9603 3.4225 3.5808 3.7691 3.9319 4.1081 4.1333 4.1368 4.1406 4.3184 4.5608 4.7178 4.7199 4.7643 4.9196 5.2832 5.3467 5.4494 5.5746 5.6962 5.7744 5.8951 6.0519 6.0693 6.3361 7.4070 7.5004 7.6085 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9997 0.9996 0.9996 0.9995 0.9995 0.9994 0.9994 0.9994 0.9992 0.9991 0.9991 0.9990 0.9989 0.9982 0.9981 0.9978 0.9978 0.9978 0.9976 0.9976 0.9975 0.9974 0.9958 0.9953 0.9949 0.9949 0.9947 0.9825 0.9795 0.8093 0.0400 0.0085 0.0013 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.1443 0.0000 ( 33553 PWs) bands (ev): -9.8642 -5.0567 -4.2459 -3.5712 -3.2864 -2.8357 -2.7483 -2.5870 -2.5090 -2.1759 -1.9201 -1.6808 -1.6568 -1.6510 -1.5695 -1.5183 -1.3859 -1.2595 -1.2320 -1.2032 -0.9615 -0.8786 -0.8009 -0.7877 -0.7807 -0.7733 -0.6936 -0.6388 -0.6337 -0.6304 -0.6289 -0.6104 -0.6065 -0.5908 -0.5501 -0.4624 -0.4612 -0.3816 -0.3805 -0.3620 -0.3516 -0.2827 -0.2777 -0.2017 -0.1750 -0.1749 -0.1315 -0.1073 -0.1027 -0.0877 -0.0695 0.0424 0.0430 0.0601 0.0857 0.1081 0.1263 0.2262 0.2438 0.2473 0.2717 0.4176 0.4249 0.4425 0.4665 0.4938 0.5171 0.5427 0.5432 0.5521 0.5527 0.5746 0.6392 0.6678 0.6860 0.7157 0.7409 0.7541 0.8188 0.8328 0.8381 0.8571 0.8682 0.8751 0.8932 0.8989 0.9096 0.9249 0.9354 0.9434 0.9479 0.9594 0.9720 0.9741 0.9826 0.9986 1.0153 1.0271 1.0583 1.0617 1.0789 1.0939 1.0968 1.1212 1.1280 1.1299 1.1423 1.1584 1.1694 1.1740 1.1756 1.1901 1.2059 1.2439 1.2592 1.3194 1.3801 1.4768 1.4786 1.4884 1.5005 1.5197 1.5389 1.5516 1.5636 1.5651 1.5684 1.5697 1.6310 1.6573 1.6800 1.7196 1.7600 1.7682 1.7712 1.7823 1.8502 1.8568 1.8728 1.8927 1.8969 1.9210 1.9575 1.9709 1.9810 1.9893 1.9932 2.0037 2.0042 2.0252 2.0561 2.0664 2.0724 2.1066 2.1069 2.1112 2.1199 2.1225 2.1438 2.1440 2.1945 2.2106 2.2398 2.2689 2.3006 2.3086 2.3135 2.3145 2.3185 2.3348 2.3479 2.3663 2.3852 2.3860 2.3905 2.3908 2.4011 2.4122 2.4162 2.4197 2.4291 2.4390 2.4538 2.4811 2.4916 2.4945 2.5010 2.5037 2.5130 2.5184 2.5914 2.6221 2.6224 2.8266 2.8938 2.9116 2.9982 3.1726 3.2182 3.2932 3.4810 3.4887 3.7670 4.1954 4.5625 4.5830 4.7940 5.1084 5.6692 5.7330 5.8612 5.8885 6.4215 6.6350 6.7449 6.8792 6.8893 6.9506 7.1113 7.4083 7.5536 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9997 0.9997 0.9996 0.9996 0.9996 0.9995 0.9995 0.9994 0.9993 0.9992 0.9992 0.9992 0.9991 0.9990 0.9990 0.9989 0.9988 0.9987 0.9985 0.9980 0.9978 0.9978 0.9976 0.9976 0.9973 0.9972 0.9941 0.9921 0.9920 0.9417 0.8919 0.8734 0.7439 0.3368 0.2434 0.1319 0.0227 0.0210 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 k = 0.2500 0.4330 0.0000 ( 33457 PWs) bands (ev): -9.8636 -4.6423 -4.1902 -3.7080 -3.6436 -3.2433 -2.8549 -2.7248 -2.4839 -2.2058 -1.7057 -1.7020 -1.5728 -1.2901 -1.2831 -1.1536 -1.1426 -1.1383 -1.1237 -1.1204 -1.1067 -0.9844 -0.9339 -0.9185 -0.9018 -0.7812 -0.7711 -0.7414 -0.7089 -0.6967 -0.6852 -0.6666 -0.6318 -0.6072 -0.5989 -0.5587 -0.5465 -0.5101 -0.4228 -0.3694 -0.3640 -0.3240 -0.2383 -0.2120 -0.1891 -0.1811 -0.1041 -0.0611 -0.0464 0.0033 0.0253 0.0313 0.0423 0.0952 0.1778 0.1988 0.2142 0.2210 0.2276 0.2616 0.3316 0.3367 0.3491 0.3747 0.4279 0.4337 0.4431 0.4614 0.4770 0.5138 0.5631 0.6147 0.6677 0.6703 0.6779 0.6819 0.6859 0.7183 0.7291 0.7310 0.7350 0.7494 0.7895 0.8122 0.8340 0.8459 0.8531 0.8629 0.8746 0.8895 0.9159 0.9284 0.9375 0.9709 0.9783 0.9915 1.0066 1.0100 1.0233 1.0319 1.0497 1.0662 1.0782 1.0853 1.0934 1.0994 1.1323 1.1384 1.1514 1.2018 1.2159 1.2283 1.2402 1.3087 1.3314 1.3502 1.3654 1.4187 1.4438 1.4943 1.5039 1.5112 1.5192 1.5299 1.5353 1.5394 1.5430 1.5531 1.5793 1.5870 1.6210 1.6542 1.6741 1.6828 1.7017 1.7100 1.7350 1.7737 1.8254 1.8412 1.8607 1.8960 1.9178 1.9397 1.9434 1.9574 1.9651 1.9778 1.9848 1.9985 2.0129 2.0296 2.0493 2.0548 2.0728 2.0876 2.0919 2.1341 2.1418 2.1573 2.1994 2.2248 2.2580 2.2650 2.2925 2.3209 2.3344 2.3567 2.3618 2.3705 2.3991 2.4036 2.4147 2.4202 2.4229 2.4257 2.4275 2.4288 2.4311 2.4492 2.4744 2.4893 2.4943 2.5052 2.5257 2.5383 2.5410 2.5732 2.5943 2.6017 2.6860 2.8520 3.0343 3.0437 3.1267 3.2887 3.3638 3.8518 3.9582 4.0145 4.1659 4.4134 4.5492 4.5659 4.6475 4.7255 4.7336 4.8625 5.1902 5.3993 5.5705 5.7196 5.9943 6.1171 6.2266 6.3718 6.5495 6.6778 6.7280 6.7872 6.9895 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9996 0.9995 0.9994 0.9994 0.9994 0.9991 0.9991 0.9990 0.9989 0.9989 0.9989 0.9989 0.9988 0.9988 0.9986 0.9982 0.9979 0.9978 0.9975 0.9970 0.9965 0.9965 0.9951 0.9940 0.9935 0.9850 0.9261 0.6693 0.6483 0.4454 0.1372 0.0698 0.0006 0.0002 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 k = 0.2500-0.4330 0.0000 ( 33457 PWs) bands (ev): -9.8637 -4.6380 -4.1902 -3.7107 -3.6323 -3.2764 -2.8586 -2.6982 -2.4850 -2.2087 -1.7061 -1.7033 -1.5685 -1.2874 -1.2805 -1.1551 -1.1405 -1.1390 -1.1274 -1.1227 -1.1050 -0.9679 -0.9602 -0.9248 -0.9008 -0.7751 -0.7685 -0.7361 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2.3634 2.3652 2.3947 2.4063 2.4150 2.4205 2.4231 2.4246 2.4279 2.4301 2.4323 2.4472 2.4729 2.4909 2.4937 2.5044 2.5267 2.5379 2.5400 2.5673 2.5896 2.6035 2.6948 2.8476 3.0319 3.0414 3.1401 3.2751 3.3678 3.8615 3.9459 4.0054 4.1675 4.3961 4.5295 4.5672 4.6829 4.7211 4.7485 4.8721 5.2324 5.4002 5.5810 5.7380 5.9833 6.1389 6.2166 6.3257 6.5405 6.6697 6.7242 6.7725 7.0307 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 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1.8481 1.8579 1.8689 1.8907 1.9005 1.9204 1.9596 1.9666 1.9726 1.9846 1.9902 1.9997 2.0020 2.0229 2.0522 2.0655 2.0730 2.1003 2.1080 2.1098 2.1189 2.1213 2.1417 2.1499 2.1947 2.2082 2.2403 2.2822 2.2948 2.3038 2.3054 2.3157 2.3195 2.3339 2.3482 2.3734 2.3807 2.3849 2.3906 2.3914 2.3997 2.4120 2.4168 2.4187 2.4282 2.4430 2.4522 2.4786 2.4888 2.4950 2.5011 2.5031 2.5091 2.5190 2.5911 2.6193 2.6506 2.7800 2.9088 2.9154 3.0139 3.1850 3.2065 3.2888 3.4468 3.5011 3.7709 4.2127 4.4682 4.6814 4.8413 5.0863 5.5692 5.8317 5.8558 5.9240 6.3984 6.6344 6.7339 6.8373 6.9196 6.9600 7.1628 7.4074 7.5974 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 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1.1618 1.1788 1.1853 1.2423 1.2802 1.2897 1.3225 1.3249 1.3261 1.3405 1.3411 1.3854 1.4051 1.4165 1.4267 1.4298 1.4332 1.4686 1.4753 1.4757 1.4922 1.4959 1.5040 1.5433 1.5576 1.5656 1.5884 1.6083 1.6107 1.6126 1.7182 1.7299 1.7385 1.8216 1.8229 1.8545 1.9038 1.9542 1.9676 1.9776 1.9944 2.0015 2.0069 2.0413 2.0442 2.0455 2.0510 2.0848 2.0905 2.1188 2.1295 2.1371 2.1389 2.1434 2.1466 2.1525 2.1761 2.2418 2.2746 2.3179 2.3299 2.3328 2.3541 2.3546 2.3591 2.3615 2.3627 2.3869 2.4062 2.4081 2.4132 2.4185 2.4753 2.4832 2.4923 2.4931 2.4955 2.5006 2.5011 2.5052 2.5109 2.5589 2.5658 2.5769 2.5776 2.5839 2.7018 2.7194 2.9416 3.4611 3.5866 3.8089 3.9039 4.0816 4.1304 4.1384 4.1395 4.3068 4.5215 4.7173 4.7248 4.7686 4.9279 5.2921 5.3685 5.4111 5.5438 5.6608 5.7460 5.9361 6.0453 6.0749 6.3589 7.2456 7.5180 7.6688 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9996 0.9996 0.9996 0.9995 0.9994 0.9994 0.9994 0.9994 0.9992 0.9991 0.9991 0.9990 0.9990 0.9982 0.9980 0.9978 0.9978 0.9977 0.9976 0.9976 0.9975 0.9974 0.9958 0.9955 0.9949 0.9949 0.9946 0.9825 0.9792 0.8364 0.0276 0.0080 0.0009 0.0003 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 k =-0.5000 0.0000 0.0000 ( 33457 PWs) bands (ev): -9.8636 -4.6423 -4.1902 -3.7080 -3.6436 -3.2433 -2.8550 -2.7248 -2.4839 -2.2058 -1.7057 -1.7020 -1.5728 -1.2901 -1.2831 -1.1536 -1.1426 -1.1383 -1.1237 -1.1204 -1.1067 -0.9844 -0.9339 -0.9185 -0.9018 -0.7812 -0.7711 -0.7414 -0.7089 -0.6967 -0.6852 -0.6666 -0.6318 -0.6072 -0.5989 -0.5587 -0.5465 -0.5101 -0.4228 -0.3694 -0.3639 -0.3240 -0.2383 -0.2120 -0.1891 -0.1811 -0.1040 -0.0611 -0.0464 0.0033 0.0253 0.0313 0.0423 0.0952 0.1778 0.1988 0.2142 0.2210 0.2276 0.2616 0.3316 0.3367 0.3491 0.3747 0.4279 0.4337 0.4431 0.4614 0.4770 0.5138 0.5631 0.6147 0.6677 0.6703 0.6779 0.6819 0.6859 0.7183 0.7291 0.7310 0.7350 0.7494 0.7895 0.8122 0.8340 0.8459 0.8531 0.8629 0.8746 0.8895 0.9159 0.9284 0.9375 0.9709 0.9783 0.9915 1.0066 1.0100 1.0233 1.0319 1.0497 1.0662 1.0782 1.0853 1.0934 1.0994 1.1323 1.1384 1.1514 1.2018 1.2159 1.2283 1.2402 1.3087 1.3314 1.3502 1.3654 1.4187 1.4438 1.4942 1.5039 1.5112 1.5192 1.5299 1.5353 1.5394 1.5430 1.5531 1.5793 1.5870 1.6210 1.6542 1.6741 1.6828 1.7017 1.7100 1.7350 1.7737 1.8254 1.8412 1.8607 1.8960 1.9178 1.9397 1.9434 1.9574 1.9651 1.9778 1.9848 1.9985 2.0129 2.0296 2.0493 2.0548 2.0728 2.0876 2.0919 2.1341 2.1418 2.1573 2.1994 2.2248 2.2580 2.2650 2.2925 2.3209 2.3344 2.3567 2.3618 2.3705 2.3991 2.4036 2.4147 2.4202 2.4229 2.4257 2.4275 2.4288 2.4311 2.4492 2.4744 2.4893 2.4943 2.5052 2.5257 2.5383 2.5410 2.5733 2.5943 2.6017 2.6860 2.8520 3.0343 3.0437 3.1267 3.2887 3.3638 3.8518 3.9582 4.0145 4.1659 4.4133 4.5492 4.5660 4.6475 4.7255 4.7336 4.8625 5.1902 5.3993 5.5705 5.7196 5.9943 6.1172 6.2265 6.3718 6.5494 6.6779 6.7280 6.7872 6.9894 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9998 0.9998 0.9998 0.9997 0.9996 0.9995 0.9994 0.9994 0.9994 0.9991 0.9991 0.9990 0.9989 0.9989 0.9989 0.9989 0.9988 0.9988 0.9986 0.9982 0.9979 0.9978 0.9975 0.9970 0.9965 0.9965 0.9951 0.9940 0.9935 0.9850 0.9261 0.6693 0.6483 0.4454 0.1372 0.0698 0.0006 0.0002 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 k =-0.5000-0.8660 0.0000 ( 33478 PWs) bands (ev): -9.8637 -4.5217 -4.3406 -4.0185 -3.1689 -3.0772 -2.7894 -2.7611 -2.7175 -2.3939 -1.7373 -1.7131 -1.5322 -1.3865 -1.2937 -1.2263 -1.0853 -1.0803 -1.0798 -1.0776 -1.0277 -0.9767 -0.9130 -0.9112 -0.9092 -0.9016 -0.8510 -0.7405 -0.7031 -0.6893 -0.6352 -0.5952 -0.5738 -0.5708 -0.5536 -0.5397 -0.5371 -0.5354 -0.5016 -0.3025 -0.2969 -0.2712 -0.2454 -0.2211 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2.5111 2.5589 2.5682 2.5770 2.5777 2.5809 2.7020 2.7180 2.9603 3.4225 3.5808 3.7691 3.9319 4.1081 4.1333 4.1368 4.1406 4.3184 4.5608 4.7178 4.7200 4.7643 4.9196 5.2831 5.3467 5.4495 5.5746 5.6962 5.7745 5.8950 6.0520 6.0692 6.3361 7.4069 7.5005 7.6085 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9997 0.9996 0.9996 0.9995 0.9995 0.9994 0.9994 0.9994 0.9992 0.9991 0.9991 0.9990 0.9989 0.9982 0.9981 0.9978 0.9978 0.9978 0.9976 0.9976 0.9975 0.9974 0.9958 0.9953 0.9949 0.9949 0.9947 0.9825 0.9795 0.8093 0.0400 0.0085 0.0013 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -9.8733 -5.3337 -4.3408 -3.6924 -2.8241 -2.7223 -2.1809 -2.1493 -2.1479 -2.1453 -2.1450 -2.1444 -1.8916 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2.8564 2.8569 2.8589 2.8650 2.8653 2.8881 2.9067 2.9110 2.9211 2.9227 2.9264 2.9309 2.9565 2.9637 2.9719 2.9776 2.9889 2.9973 3.0097 3.0136 3.0174 3.0302 3.0358 3.0402 3.0435 3.0462 3.0706 3.0738 3.0794 3.0860 3.0884 3.0939 3.1365 3.1760 3.1800 3.1817 3.1820 3.1899 3.1928 3.2383 3.2387 3.3054 3.3147 3.3181 3.3288 3.3307 3.3312 3.5996 4.0052 4.0958 4.1233 4.1296 4.1400 4.7784 5.9741 6.2467 6.3039 6.3163 6.3597 6.6563 7.0588 7.3132 7.7044 8.1198 8.1278 8.2857 8.3574 8.3593 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9989 0.9988 0.9984 0.9984 0.9983 0.9983 0.9958 0.9947 0.9928 0.9924 0.9923 0.9922 0.9912 0.9912 0.9908 0.9552 0.9542 0.9465 0.9446 0.9434 0.9356 0.9338 0.9230 0.9226 0.9212 0.9166 0.9165 0.8973 0.8788 0.8741 0.8626 0.8606 0.8561 0.8506 0.8150 0.8040 0.7906 0.7811 0.7610 0.7455 0.7214 0.7133 0.7055 0.6784 0.6660 0.6561 0.6485 0.6425 0.5846 0.5770 0.5632 0.5469 0.5408 0.5272 0.4214 0.3292 0.3204 0.3166 0.3160 0.2991 0.2931 0.2082 0.2076 0.1185 0.1092 0.1060 0.0962 0.0946 0.0942 0.0070 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 k = 0.0000 0.2887 0.0000 ( 33553 PWs) bands (ev): -9.8728 -5.1090 -4.2550 -3.6025 -3.3360 -2.8335 -2.7175 -2.5882 -2.5380 -2.1393 -1.8063 -1.6001 -1.5207 -1.4875 -1.4490 -1.2184 -1.0731 -0.9768 -0.9558 -0.9333 -0.7369 -0.5256 -0.5041 -0.4597 -0.4384 -0.3728 -0.2167 -0.2128 -0.1720 -0.1532 -0.1479 -0.1135 -0.0500 -0.0140 -0.0083 0.0450 0.0559 0.0956 0.1035 0.1447 0.1598 0.2242 0.2330 0.3036 0.3551 0.3631 0.3818 0.3930 0.4476 0.4637 0.4766 0.5230 0.5316 0.6325 0.6600 0.6802 0.6993 0.7864 0.8248 0.8459 0.8668 0.8907 0.9084 0.9382 1.0036 1.0684 1.0927 1.1139 1.1411 1.1453 1.1704 1.2037 1.2466 1.2737 1.2821 1.3210 1.3332 1.3517 1.4035 1.4243 1.4393 1.4583 1.4629 1.4783 1.4840 1.4941 1.5196 1.5272 1.5322 1.5475 1.5605 1.5677 1.5780 1.5814 1.5902 1.5954 1.6079 1.6210 1.6360 1.6499 1.6567 1.6698 1.6783 1.6871 1.7336 1.7431 1.7590 1.7658 1.7723 1.7840 1.7885 1.8049 1.8179 1.8538 1.8651 1.8948 1.9367 2.0056 2.0257 2.0731 2.1013 2.1113 2.1311 2.1502 2.1623 2.1875 2.1990 2.2729 2.2874 2.3028 2.3295 2.3609 2.3803 2.3899 2.4063 2.4373 2.4728 2.4738 2.4897 2.5121 2.5178 2.5533 2.5704 2.5724 2.6118 2.6200 2.6327 2.6580 2.6690 2.6777 2.7169 2.7286 2.7484 2.7546 2.7948 2.8261 2.8337 2.8412 2.8543 2.8823 2.8985 2.9352 2.9493 2.9609 2.9747 2.9882 2.9949 3.0149 3.0165 3.0400 3.0634 3.0703 3.0732 3.0806 3.1259 3.1514 3.1751 3.1784 3.1825 3.2102 3.2162 3.2322 3.2415 3.2509 3.2583 3.2767 3.2846 3.2928 3.3342 3.3430 3.3564 3.3697 3.3727 3.4364 3.5224 3.5485 3.5508 3.7088 3.7505 3.7808 3.8950 3.9559 4.1415 4.4402 4.7511 4.9262 5.0434 5.3563 5.8334 6.1419 6.1819 6.2212 6.6313 6.8843 6.9401 6.9871 7.0357 7.0742 7.3135 7.5007 7.7747 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9997 0.9996 0.9994 0.9993 0.9992 0.9991 0.9987 0.9982 0.9982 0.9979 0.9973 0.9972 0.9960 0.9952 0.9951 0.9928 0.9922 0.9912 0.9887 0.9874 0.9862 0.9797 0.9773 0.9725 0.9707 0.9569 0.9420 0.9377 0.9332 0.9245 0.9025 0.8872 0.8450 0.8257 0.8082 0.7859 0.7623 0.7501 0.7108 0.7075 0.6566 0.6021 0.5853 0.5783 0.5603 0.4474 0.3854 0.3312 0.3239 0.3149 0.2584 0.2471 0.2185 0.2030 0.1883 0.1773 0.1520 0.1420 0.1323 0.0916 0.0846 0.0747 0.0661 0.0642 0.0350 0.0151 0.0117 0.0114 0.0024 0.0016 0.0012 0.0004 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 k = 0.0000-0.5774 0.0000 ( 33478 PWs) bands (ev): -9.8722 -4.5593 -4.3927 -4.0368 -3.1999 -3.1040 -2.7985 -2.7765 -2.7297 -2.3818 -1.6897 -1.6598 -1.4509 -1.1832 -0.9204 -0.8823 -0.7704 -0.7637 -0.7628 -0.7603 -0.6361 -0.6144 -0.5763 -0.5679 -0.5645 -0.5525 -0.4766 -0.4245 -0.3329 -0.2816 -0.2398 -0.1937 -0.1891 -0.1852 -0.1447 0.0662 0.0846 0.0877 0.0892 0.1911 0.2207 0.2302 0.2572 0.2671 0.2741 0.2873 0.4709 0.5147 0.5421 0.5496 0.5570 0.5614 0.6939 0.7066 0.7126 0.7203 0.7359 0.7403 0.7441 0.7673 0.8049 0.8341 0.9251 0.9712 1.0610 1.0640 1.0719 1.0728 1.0784 1.1135 1.1323 1.1786 1.1836 1.1883 1.1993 1.2122 1.2250 1.2599 1.2720 1.2809 1.2876 1.3063 1.3873 1.4078 1.4246 1.4346 1.4558 1.4706 1.4880 1.5061 1.5209 1.5357 1.5405 1.5460 1.5579 1.6357 1.6627 1.6711 1.6857 1.6936 1.7615 1.7810 1.7848 1.7932 1.7950 1.8016 1.8129 1.8304 1.8427 1.8559 1.8571 1.8678 1.8795 1.8863 1.9583 1.9781 1.9883 1.9939 2.0005 2.0114 2.0156 2.0478 2.0713 2.0910 2.1289 2.1409 2.1673 2.1713 2.1737 2.1867 2.1986 2.2048 2.2089 2.2315 2.2717 2.3486 2.3763 2.3889 2.4322 2.4481 2.4886 2.5396 2.5455 2.5600 2.5874 2.6233 2.6268 2.6399 2.6595 2.6718 2.7278 2.7398 2.7541 2.7577 2.7767 2.8336 2.8489 2.8613 2.8663 2.8759 2.8956 2.9095 2.9160 2.9649 2.9806 3.0165 3.0189 3.0342 3.0845 3.0965 3.0972 3.1045 3.1106 3.1190 3.1276 3.1382 3.1458 3.2027 3.2142 3.2401 3.2587 3.2727 3.2802 3.2840 3.2887 3.2963 3.3805 3.4065 3.4222 3.4326 3.4374 3.4827 3.5325 3.5590 3.9029 3.9706 4.0589 4.2960 4.5996 4.6136 4.6383 4.6433 4.6814 4.9287 5.0900 5.1015 5.1265 5.1673 5.5136 5.5489 5.6952 5.8038 5.8287 6.0109 6.1153 6.2620 6.2865 6.5261 7.4993 7.6405 7.7222 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9995 0.9993 0.9992 0.9988 0.9986 0.9979 0.9965 0.9963 0.9957 0.9944 0.9920 0.9917 0.9905 0.9885 0.9870 0.9775 0.9747 0.9709 0.9699 0.9638 0.9378 0.9282 0.9194 0.9156 0.9080 0.8901 0.8757 0.8685 0.8020 0.7759 0.7075 0.7023 0.6694 0.5506 0.5208 0.5190 0.5006 0.4855 0.4645 0.4431 0.4171 0.3988 0.2730 0.2508 0.2054 0.1766 0.1572 0.1476 0.1429 0.1371 0.1284 0.0597 0.0466 0.0402 0.0363 0.0347 0.0223 0.0137 0.0105 0.0003 0.0002 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 = 0.2500 0.1443 0.0000 ( 33553 PWs) bands (ev): -9.8727 -5.1098 -4.2621 -3.6008 -3.3133 -2.8388 -2.7503 -2.5843 -2.4986 -2.1553 -1.8463 -1.5982 -1.5094 -1.4853 -1.4122 -1.2260 -1.0733 -0.9712 -0.9529 -0.9355 -0.7658 -0.5183 -0.5067 -0.4669 -0.4347 -0.3610 -0.2163 -0.2136 -0.1703 -0.1536 -0.1483 -0.1185 -0.0580 -0.0146 -0.0103 0.0533 0.0537 0.0909 0.1016 0.1475 0.1685 0.2245 0.2276 0.3336 0.3559 0.3570 0.3822 0.3877 0.4494 0.4572 0.4711 0.5264 0.5425 0.6345 0.6404 0.6760 0.6882 0.7953 0.8175 0.8424 0.8671 0.8908 0.9211 0.9436 1.0132 1.0660 1.1015 1.1051 1.1396 1.1421 1.1669 1.2081 1.2459 1.2745 1.2810 1.3258 1.3338 1.3535 1.3919 1.4117 1.4354 1.4565 1.4685 1.4741 1.4981 1.5155 1.5159 1.5336 1.5341 1.5488 1.5512 1.5763 1.5789 1.5872 1.5913 1.5955 1.6063 1.6201 1.6249 1.6479 1.6523 1.6695 1.6815 1.6833 1.7273 1.7473 1.7555 1.7704 1.7747 1.7881 1.7885 1.8043 1.8185 1.8511 1.8640 1.8966 1.9132 1.9947 2.0374 2.0814 2.0889 2.1051 2.1351 2.1473 2.1617 2.1838 2.2015 2.2556 2.2860 2.3151 2.3253 2.3676 2.3830 2.3908 2.4058 2.4206 2.4704 2.4795 2.4895 2.5161 2.5202 2.5618 2.5713 2.5723 2.6189 2.6274 2.6348 2.6620 2.6767 2.6775 2.7199 2.7330 2.7399 2.7565 2.8097 2.8254 2.8286 2.8461 2.8492 2.8898 2.8954 2.9234 2.9577 2.9640 2.9761 2.9847 2.9926 3.0088 3.0276 3.0345 3.0619 3.0706 3.0746 3.0881 3.1215 3.1534 3.1752 3.1810 3.1811 3.2056 3.2212 3.2272 3.2420 3.2562 3.2574 3.2797 3.2911 3.3007 3.3360 3.3369 3.3537 3.3705 3.3721 3.4359 3.5102 3.5396 3.5510 3.6964 3.7620 3.7842 3.8959 3.9729 4.1349 4.4138 4.8411 4.8602 4.9767 5.3838 5.9263 5.9893 6.2084 6.2180 6.6606 6.8920 6.9313 6.9891 7.0481 7.0655 7.2720 7.5000 7.7191 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9996 0.9996 0.9994 0.9993 0.9992 0.9991 0.9989 0.9982 0.9981 0.9979 0.9972 0.9971 0.9956 0.9952 0.9952 0.9923 0.9916 0.9910 0.9882 0.9864 0.9863 0.9792 0.9763 0.9746 0.9702 0.9503 0.9424 0.9406 0.9300 0.9280 0.8957 0.8903 0.8598 0.8132 0.8035 0.7836 0.7687 0.7543 0.7230 0.6838 0.6688 0.6055 0.5847 0.5750 0.5416 0.4584 0.3808 0.3309 0.3181 0.3180 0.2674 0.2380 0.2272 0.2023 0.1803 0.1786 0.1481 0.1343 0.1236 0.0902 0.0894 0.0766 0.0656 0.0646 0.0352 0.0171 0.0128 0.0114 0.0027 0.0014 0.0011 0.0004 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 k = 0.2500 0.4330 0.0000 ( 33457 PWs) bands (ev): -9.8722 -4.6891 -4.2085 -3.7520 -3.6812 -3.2735 -2.8613 -2.7351 -2.4986 -2.1888 -1.6286 -1.6245 -1.4785 -0.9926 -0.9402 -0.9173 -0.8880 -0.8837 -0.8355 -0.8004 -0.7938 -0.7040 -0.6767 -0.5400 -0.4926 -0.3833 -0.3473 -0.3223 -0.2821 -0.2758 -0.2451 -0.2174 -0.1695 -0.1522 -0.1424 -0.0750 -0.0590 -0.0358 0.0178 0.1278 0.2378 0.2570 0.3015 0.3271 0.3438 0.3557 0.4445 0.4736 0.4890 0.5688 0.6156 0.6316 0.6529 0.6888 0.7091 0.7213 0.7543 0.7718 0.8471 0.8720 0.8842 0.8910 0.9031 0.9224 0.9494 1.0065 1.0485 1.0662 1.0911 1.1041 1.1455 1.1751 1.2302 1.2458 1.2586 1.2652 1.2886 1.2981 1.3103 1.3238 1.3298 1.3359 1.3522 1.3855 1.4011 1.4192 1.4412 1.4506 1.4657 1.4693 1.4875 1.5016 1.5177 1.5411 1.5717 1.5843 1.6063 1.6112 1.6256 1.6552 1.6641 1.6786 1.6949 1.7163 1.7255 1.7283 1.7729 1.7984 1.8051 1.8152 1.8223 1.8339 1.8458 1.9424 1.9647 1.9809 2.0434 2.0528 2.0620 2.0773 2.0909 2.1220 2.1299 2.1434 2.1583 2.1654 2.1726 2.1806 2.1843 2.2227 2.2481 2.2720 2.2889 2.3246 2.3716 2.3941 2.4589 2.4639 2.4845 2.4943 2.5053 2.5103 2.5313 2.5398 2.5599 2.5667 2.5821 2.6107 2.6560 2.6646 2.6736 2.6873 2.6913 2.7147 2.7247 2.7389 2.7442 2.7609 2.7713 2.7997 2.8337 2.8575 2.9173 2.9359 3.0173 3.0264 3.0508 3.0703 3.0941 3.1288 3.1496 3.1611 3.1771 3.1859 3.1936 3.1972 3.2033 3.2081 3.2275 3.2426 3.2508 3.2824 3.3072 3.3171 3.3268 3.3389 3.3583 3.3784 3.4242 3.4310 3.4458 3.4679 3.6802 3.6959 3.7110 3.8487 3.8948 4.2223 4.3169 4.3784 4.6924 4.7799 4.8950 4.9121 4.9784 5.0450 5.0821 5.1506 5.4174 5.6542 5.7643 5.8528 6.2435 6.3616 6.4172 6.5613 6.7779 6.8765 6.9118 6.9922 7.1770 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9997 0.9996 0.9993 0.9992 0.9984 0.9984 0.9980 0.9978 0.9975 0.9974 0.9968 0.9965 0.9957 0.9954 0.9947 0.9929 0.9889 0.9879 0.9868 0.9849 0.9842 0.9802 0.9781 0.9749 0.9736 0.9689 0.9656 0.9548 0.9377 0.9222 0.8671 0.8441 0.7058 0.6866 0.6317 0.5854 0.5267 0.4404 0.3899 0.3629 0.3267 0.3077 0.2915 0.2842 0.2719 0.2624 0.2267 0.2013 0.1885 0.1448 0.1167 0.1069 0.0980 0.0878 0.0735 0.0609 0.0394 0.0369 0.0320 0.0258 0.0032 0.0027 0.0023 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4330 0.0000 ( 33457 PWs) bands (ev): -9.8722 -4.6852 -4.2081 -3.7543 -3.6698 -3.3070 -2.8664 -2.7062 -2.4996 -2.1918 -1.6289 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2.6733 2.6872 2.6933 2.7035 2.7316 2.7407 2.7482 2.7576 2.7694 2.7971 2.8362 2.8575 2.9133 2.9350 3.0158 3.0261 3.0468 3.0784 3.0863 3.1268 3.1526 3.1601 3.1727 3.1847 3.1933 3.1995 3.2028 3.2104 3.2273 3.2436 3.2511 3.2766 3.3069 3.3131 3.3330 3.3430 3.3523 3.3763 3.4312 3.4416 3.4426 3.4641 3.6696 3.7010 3.7289 3.8408 3.8937 4.2298 4.3097 4.3681 4.6891 4.7702 4.8723 4.9187 5.0084 5.0370 5.0892 5.1810 5.4623 5.6527 5.7585 5.8691 6.2424 6.3780 6.4132 6.5184 6.7674 6.8686 6.9092 6.9741 7.2191 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1443 0.0000 ( 33553 PWs) bands (ev): -9.8728 -5.1090 -4.2550 -3.6025 -3.3361 -2.8335 -2.7175 -2.5882 -2.5380 -2.1393 -1.8063 -1.6001 -1.5207 -1.4875 -1.4490 -1.2184 -1.0731 -0.9768 -0.9559 -0.9333 -0.7369 -0.5256 -0.5041 -0.4597 -0.4383 -0.3728 -0.2167 -0.2128 -0.1720 -0.1532 -0.1479 -0.1135 -0.0500 -0.0140 -0.0083 0.0450 0.0559 0.0956 0.1035 0.1447 0.1598 0.2242 0.2330 0.3036 0.3551 0.3631 0.3818 0.3930 0.4476 0.4637 0.4766 0.5230 0.5316 0.6325 0.6600 0.6802 0.6993 0.7864 0.8249 0.8459 0.8668 0.8907 0.9084 0.9382 1.0036 1.0684 1.0927 1.1139 1.1411 1.1453 1.1704 1.2037 1.2466 1.2737 1.2821 1.3210 1.3332 1.3517 1.4035 1.4243 1.4393 1.4583 1.4629 1.4783 1.4840 1.4941 1.5196 1.5272 1.5322 1.5475 1.5605 1.5677 1.5780 1.5814 1.5902 1.5954 1.6079 1.6210 1.6360 1.6499 1.6567 1.6698 1.6783 1.6871 1.7336 1.7431 1.7590 1.7658 1.7723 1.7840 1.7885 1.8049 1.8179 1.8538 1.8651 1.8948 1.9367 2.0056 2.0257 2.0731 2.1013 2.1113 2.1311 2.1502 2.1623 2.1875 2.1990 2.2729 2.2874 2.3028 2.3295 2.3609 2.3803 2.3899 2.4063 2.4373 2.4728 2.4738 2.4897 2.5121 2.5178 2.5533 2.5704 2.5724 2.6118 2.6200 2.6327 2.6580 2.6690 2.6777 2.7169 2.7286 2.7484 2.7546 2.7948 2.8261 2.8337 2.8412 2.8543 2.8823 2.8985 2.9352 2.9493 2.9609 2.9747 2.9882 2.9949 3.0149 3.0165 3.0400 3.0634 3.0703 3.0732 3.0806 3.1259 3.1514 3.1751 3.1784 3.1825 3.2102 3.2162 3.2322 3.2415 3.2509 3.2583 3.2767 3.2846 3.2928 3.3342 3.3430 3.3564 3.3697 3.3727 3.4364 3.5225 3.5486 3.5508 3.7088 3.7505 3.7808 3.8950 3.9559 4.1415 4.4402 4.7511 4.9262 5.0433 5.3562 5.8335 6.1420 6.1819 6.2212 6.6313 6.8843 6.9401 6.9872 7.0357 7.0742 7.3134 7.5007 7.7749 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 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1.5442 1.5475 1.5589 1.6489 1.6622 1.6746 1.6881 1.6983 1.7282 1.7793 1.7840 1.7845 1.7934 1.8043 1.8102 1.8337 1.8384 1.8580 1.8593 1.8669 1.8710 1.8907 1.9555 1.9781 1.9861 1.9928 2.0024 2.0041 2.0133 2.0387 2.0706 2.1055 2.1327 2.1346 2.1595 2.1654 2.1822 2.1850 2.1931 2.2019 2.2143 2.2374 2.2736 2.3282 2.3748 2.3920 2.4382 2.4502 2.4881 2.5431 2.5547 2.5638 2.5974 2.6191 2.6253 2.6389 2.6704 2.6764 2.7360 2.7367 2.7510 2.7573 2.7787 2.8440 2.8467 2.8547 2.8696 2.8718 2.8928 2.9150 2.9231 2.9793 2.9905 3.0086 3.0127 3.0428 3.0675 3.0914 3.0970 3.1026 3.1100 3.1263 3.1279 3.1419 3.1443 3.1987 3.2205 3.2498 3.2613 3.2652 3.2752 3.2856 3.2909 3.2960 3.3806 3.4066 3.4255 3.4321 3.4328 3.4834 3.5330 3.5343 3.9638 3.9735 4.0720 4.2700 4.5627 4.6060 4.6365 4.6465 4.6733 4.9023 5.0851 5.1092 5.1277 5.1700 5.4991 5.5888 5.6309 5.8162 5.8223 5.9490 6.1578 6.2549 6.2934 6.5491 7.3881 7.6119 7.7217 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.9631 0.9313 0.9297 0.9242 0.9131 0.9113 0.8928 0.8697 0.8603 0.7782 0.7582 0.7235 0.7152 0.6502 0.5922 0.5334 0.5195 0.5055 0.4871 0.4464 0.4425 0.4083 0.4024 0.2812 0.2393 0.1899 0.1730 0.1675 0.1539 0.1409 0.1345 0.1288 0.0597 0.0466 0.0389 0.0365 0.0363 0.0222 0.0136 0.0135 0.0002 0.0002 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 =-0.5000 0.0000 0.0000 ( 33457 PWs) bands (ev): -9.8722 -4.6891 -4.2085 -3.7520 -3.6812 -3.2735 -2.8614 -2.7351 -2.4986 -2.1888 -1.6286 -1.6245 -1.4785 -0.9926 -0.9402 -0.9173 -0.8880 -0.8837 -0.8355 -0.8004 -0.7938 -0.7040 -0.6767 -0.5400 -0.4926 -0.3833 -0.3473 -0.3223 -0.2821 -0.2758 -0.2451 -0.2174 -0.1695 -0.1522 -0.1424 -0.0750 -0.0590 -0.0358 0.0178 0.1278 0.2378 0.2570 0.3015 0.3271 0.3438 0.3557 0.4445 0.4736 0.4890 0.5688 0.6156 0.6316 0.6529 0.6888 0.7091 0.7213 0.7543 0.7718 0.8471 0.8720 0.8842 0.8910 0.9031 0.9224 0.9494 1.0065 1.0485 1.0662 1.0911 1.1041 1.1455 1.1751 1.2302 1.2458 1.2586 1.2652 1.2886 1.2981 1.3103 1.3238 1.3298 1.3359 1.3522 1.3855 1.4011 1.4192 1.4412 1.4506 1.4657 1.4693 1.4875 1.5016 1.5177 1.5411 1.5717 1.5843 1.6063 1.6112 1.6256 1.6552 1.6641 1.6786 1.6949 1.7163 1.7255 1.7283 1.7729 1.7984 1.8051 1.8152 1.8223 1.8339 1.8458 1.9424 1.9647 1.9809 2.0434 2.0528 2.0620 2.0773 2.0909 2.1220 2.1299 2.1434 2.1583 2.1654 2.1726 2.1806 2.1843 2.2227 2.2481 2.2720 2.2889 2.3246 2.3716 2.3941 2.4589 2.4639 2.4845 2.4943 2.5053 2.5103 2.5313 2.5398 2.5599 2.5667 2.5821 2.6107 2.6560 2.6646 2.6736 2.6873 2.6913 2.7147 2.7247 2.7389 2.7442 2.7609 2.7713 2.7997 2.8337 2.8575 2.9173 2.9359 3.0173 3.0264 3.0508 3.0703 3.0941 3.1288 3.1496 3.1611 3.1771 3.1859 3.1936 3.1972 3.2033 3.2081 3.2275 3.2426 3.2508 3.2824 3.3072 3.3171 3.3268 3.3389 3.3583 3.3784 3.4242 3.4310 3.4458 3.4679 3.6802 3.6959 3.7110 3.8487 3.8948 4.2223 4.3169 4.3784 4.6924 4.7799 4.8949 4.9122 4.9784 5.0450 5.0821 5.1506 5.4175 5.6541 5.7643 5.8528 6.2435 6.3617 6.4172 6.5612 6.7779 6.8765 6.9118 6.9922 7.1770 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9997 0.9996 0.9993 0.9992 0.9984 0.9984 0.9980 0.9978 0.9975 0.9974 0.9968 0.9965 0.9957 0.9954 0.9947 0.9929 0.9889 0.9879 0.9868 0.9849 0.9842 0.9802 0.9781 0.9749 0.9736 0.9689 0.9656 0.9548 0.9377 0.9222 0.8671 0.8441 0.7058 0.6866 0.6317 0.5854 0.5267 0.4404 0.3899 0.3629 0.3267 0.3077 0.2915 0.2842 0.2719 0.2624 0.2267 0.2013 0.1885 0.1448 0.1167 0.1069 0.0979 0.0878 0.0735 0.0609 0.0394 0.0369 0.0320 0.0258 0.0032 0.0027 0.0023 0.0006 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.8660 0.0000 ( 33478 PWs) bands (ev): -9.8722 -4.5593 -4.3927 -4.0368 -3.1999 -3.1042 -2.7984 -2.7764 -2.7297 -2.3817 -1.6897 -1.6598 -1.4509 -1.1832 -0.9204 -0.8823 -0.7704 -0.7637 -0.7628 -0.7603 -0.6361 -0.6144 -0.5763 -0.5679 -0.5645 -0.5525 -0.4766 -0.4245 -0.3329 -0.2816 -0.2398 -0.1937 -0.1891 -0.1852 -0.1447 0.0662 0.0846 0.0877 0.0892 0.1911 0.2207 0.2302 0.2572 0.2671 0.2741 0.2873 0.4709 0.5147 0.5421 0.5496 0.5570 0.5614 0.6939 0.7066 0.7126 0.7203 0.7359 0.7403 0.7441 0.7673 0.8049 0.8341 0.9251 0.9713 1.0610 1.0640 1.0719 1.0728 1.0784 1.1135 1.1323 1.1786 1.1836 1.1883 1.1993 1.2122 1.2250 1.2600 1.2719 1.2809 1.2876 1.3063 1.3873 1.4078 1.4246 1.4346 1.4558 1.4706 1.4880 1.5061 1.5209 1.5357 1.5405 1.5460 1.5579 1.6357 1.6627 1.6711 1.6857 1.6936 1.7614 1.7810 1.7847 1.7932 1.7950 1.8016 1.8129 1.8304 1.8427 1.8559 1.8571 1.8678 1.8795 1.8863 1.9583 1.9782 1.9883 1.9939 2.0005 2.0114 2.0156 2.0478 2.0713 2.0910 2.1289 2.1409 2.1673 2.1713 2.1737 2.1867 2.1986 2.2048 2.2089 2.2315 2.2717 2.3486 2.3762 2.3889 2.4322 2.4481 2.4886 2.5396 2.5455 2.5600 2.5874 2.6233 2.6268 2.6399 2.6595 2.6718 2.7278 2.7398 2.7541 2.7577 2.7767 2.8336 2.8489 2.8613 2.8663 2.8759 2.8956 2.9095 2.9160 2.9649 2.9806 3.0165 3.0189 3.0342 3.0845 3.0965 3.0972 3.1045 3.1106 3.1190 3.1276 3.1382 3.1458 3.2027 3.2142 3.2401 3.2587 3.2727 3.2802 3.2840 3.2887 3.2963 3.3805 3.4065 3.4222 3.4326 3.4374 3.4827 3.5325 3.5590 3.9029 3.9706 4.0588 4.2960 4.5996 4.6136 4.6383 4.6433 4.6814 4.9288 5.0900 5.1015 5.1265 5.1673 5.5135 5.5488 5.6952 5.8039 5.8287 6.0109 6.1153 6.2621 6.2864 6.5261 7.4991 7.6407 7.7223 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9995 0.9993 0.9992 0.9988 0.9986 0.9979 0.9965 0.9963 0.9957 0.9944 0.9920 0.9917 0.9905 0.9885 0.9870 0.9775 0.9747 0.9709 0.9699 0.9638 0.9377 0.9282 0.9194 0.9156 0.9080 0.8901 0.8757 0.8685 0.8020 0.7759 0.7075 0.7023 0.6694 0.5506 0.5207 0.5190 0.5006 0.4855 0.4645 0.4432 0.4171 0.3989 0.2730 0.2508 0.2054 0.1766 0.1572 0.1476 0.1429 0.1371 0.1284 0.0597 0.0466 0.0402 0.0363 0.0347 0.0223 0.0137 0.0105 0.0003 0.0002 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 3.1048 ev ! total energy = -6778.98659594 Ry Harris-Foulkes estimate = -6778.98659594 Ry estimated scf accuracy < 6.4E-09 Ry total all-electron energy = -109648.852073 Ry The total energy is the sum of the following terms: one-electron contribution = -19087.13780807 Ry hartree contribution = 9953.91601681 Ry xc contribution = -1524.07217017 Ry ewald contribution = 7002.15689894 Ry one-center paw contrib. = -3123.69235256 Ry -> PAW hartree energy AE = 242.99832326 Ry -> PAW hartree energy PS = -241.95560258 Ry -> PAW xc energy AE = -389.35198673 Ry -> PAW xc energy PS = 128.55157011 Ry -> total E_H with PAW = 9954.95873749 Ry -> total E_XC with PAW = -1784.87258680 Ry smearing contrib. (-TS) = -0.15718088 Ry total magnetization = 22.88 Bohr mag/cell absolute magnetization = 26.42 Bohr mag/cell convergence has been achieved in 37 iterations negative rho (up, down): 8.168E-04 6.168E-04 ----------------------------------------------- Non-local corr. energy = 19.54015922 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00574002 -0.00925735 0.00058455 atom 2 type 1 force = -0.01088923 -0.00035134 0.00058591 atom 3 type 1 force = -0.00054010 -0.00030438 0.00227784 atom 4 type 1 force = 0.00768362 -0.00855726 -0.00436585 atom 5 type 1 force = 0.00349474 0.00200460 0.04012422 atom 6 type 1 force = -0.00357380 0.01094190 -0.00435939 atom 7 type 1 force = -0.00245377 -0.00141296 0.00288744 atom 8 type 1 force = 0.00822501 0.00019845 -0.00455761 atom 9 type 1 force = 0.00429472 0.00702636 -0.00455949 atom 10 type 1 force = 0.00101833 -0.00045854 -0.00692460 atom 11 type 1 force = 0.00011724 0.00110230 -0.00692843 atom 12 type 1 force = -0.00002682 -0.00000344 0.00054200 atom 13 type 1 force = -0.00074880 0.00053889 -0.00039500 atom 14 type 1 force = -0.00259519 -0.00150458 0.00052371 atom 15 type 1 force = 0.00009671 -0.00090940 -0.00039909 atom 16 type 1 force = 0.00034411 0.00019412 -0.00302315 atom 17 type 1 force = 0.00050752 -0.00030710 0.00056557 atom 18 type 1 force = -0.00000645 0.00060070 0.00056609 atom 19 type 1 force = -0.00003256 0.00017932 0.00110562 atom 20 type 1 force = 0.00014469 -0.00012053 0.00110480 atom 21 type 1 force = 0.00030074 0.00017951 0.00012479 atom 22 type 1 force = -0.00027973 -0.00019384 0.00014920 atom 23 type 1 force = 0.00109948 0.00063477 -0.00085067 atom 24 type 1 force = -0.00030214 -0.00014247 0.00014908 atom 25 type 1 force = 0.00032451 0.00018037 0.00151697 atom 26 type 1 force = -0.00129193 0.00068338 -0.00021248 atom 27 type 1 force = -0.00005478 -0.00145395 -0.00021060 atom 28 type 1 force = 0.00007376 0.00014514 -0.00226516 atom 29 type 1 force = 0.00016129 -0.00001392 -0.00226651 atom 30 type 1 force = 0.00008913 0.00005553 -0.00252827 atom 31 type 1 force = -0.00010753 -0.00002305 -0.00224685 atom 32 type 1 force = -0.00009170 -0.00005836 -0.00208159 atom 33 type 1 force = -0.00007459 -0.00007663 -0.00224892 atom 34 type 1 force = 0.00004821 0.00002955 -0.00206697 atom 35 type 1 force = -0.00002432 0.00007213 -0.00196947 atom 36 type 1 force = 0.00005488 -0.00005597 -0.00197060 atom 37 type 2 force = 0.00259752 0.00150035 0.00515631 atom 38 type 3 force = -0.00410568 -0.00237730 0.00137968 atom 39 type 3 force = 0.00315435 -0.00219484 -0.00112615 atom 40 type 3 force = -0.00033357 0.00383146 -0.00112167 atom 41 type 3 force = -0.00055783 -0.00032162 -0.00066526 The non-local contrib. to forces atom 1 type 1 force = 0.02288410 0.05155460 0.11989295 atom 2 type 1 force = 0.05608187 -0.00598014 0.11991077 atom 3 type 1 force = 0.00151312 0.00088020 0.08098499 atom 4 type 1 force = -0.01716530 0.01909442 0.11763050 atom 5 type 1 force = -0.06106960 -0.03527278 0.09929593 atom 6 type 1 force = 0.00794780 -0.02437843 0.11759948 atom 7 type 1 force = -0.00165920 -0.00095292 0.08232290 atom 8 type 1 force = -0.02126123 -0.00052077 0.11626945 atom 9 type 1 force = -0.01108503 -0.01817058 0.11629455 atom 10 type 1 force = 0.00233696 -0.01273109 -0.01021568 atom 11 type 1 force = -0.00985283 0.00838037 -0.01021933 atom 12 type 1 force = 0.00148912 0.00087075 0.00441663 atom 13 type 1 force = -0.00089465 0.00005727 0.00280539 atom 14 type 1 force = 0.00989479 0.00570469 -0.01099786 atom 15 type 1 force = -0.00039440 -0.00079392 0.00280178 atom 16 type 1 force = -0.00141303 -0.00082061 -0.00238150 atom 17 type 1 force = 0.00026052 -0.00143747 0.00198027 atom 18 type 1 force = -0.00110836 0.00095365 0.00198048 atom 19 type 1 force = -0.00129548 -0.00050075 -0.00044277 atom 20 type 1 force = -0.00107487 -0.00087407 -0.00044349 atom 21 type 1 force = 0.00000181 0.00000722 -0.00255689 atom 22 type 1 force = 0.00011461 -0.00013043 -0.00253182 atom 23 type 1 force = 0.00024499 0.00014208 -0.00415684 atom 24 type 1 force = -0.00004991 0.00016716 -0.00253207 atom 25 type 1 force = 0.00113718 0.00064912 0.00054902 atom 26 type 1 force = 0.00041647 -0.00015160 -0.00284342 atom 27 type 1 force = 0.00007644 0.00044363 -0.00284192 atom 28 type 1 force = -0.00002783 0.00017700 -0.09079263 atom 29 type 1 force = 0.00013859 -0.00011741 -0.09079393 atom 30 type 1 force = 0.00097155 0.00056529 -0.09060560 atom 31 type 1 force = -0.00049361 -0.00008511 -0.09084015 atom 32 type 1 force = 0.00110421 0.00063159 -0.08762512 atom 33 type 1 force = -0.00032226 -0.00038004 -0.09084283 atom 34 type 1 force = 0.00049247 0.00028560 -0.08919962 atom 35 type 1 force = -0.00112892 -0.00002461 -0.09058478 atom 36 type 1 force = -0.00058040 -0.00096344 -0.09058527 atom 37 type 2 force = -0.04279081 -0.02461816 -0.19469121 atom 38 type 3 force = -0.06769576 -0.03918213 -0.00485469 atom 39 type 3 force = 0.05854133 -0.04191739 -0.03367769 atom 40 type 3 force = -0.00719275 0.07166617 -0.03362713 atom 41 type 3 force = 0.01116609 0.00644544 -0.01462269 The ionic contribution to forces atom 1 type 1 force = -0.85626071 -2.39053856 105.47517047 atom 2 type 1 force = -2.49813403 0.45394715 105.47542378 atom 3 type 1 force = -0.05511312 -0.03196029 107.09102488 atom 4 type 1 force = 1.04611854 -1.36326048 106.14397980 atom 5 type 1 force = 1.44258273 0.83337226 100.67317493 atom 6 type 1 force = -0.65748596 1.58720173 106.14453847 atom 7 type 1 force = -0.25035410 -0.14457952 107.10318891 atom 8 type 1 force = 1.41114575 0.00664261 106.22071425 atom 9 type 1 force = 0.71119597 1.21877944 106.22055504 atom 10 type 1 force = 0.11313068 -0.32765105 33.09003895 atom 11 type 1 force = -0.22720252 0.26182855 33.09012666 atom 12 type 1 force = -0.01723913 -0.00999035 33.70308506 atom 13 type 1 force = 0.17159636 -0.10820501 33.64435232 atom 14 type 1 force = 0.29753204 0.17179812 33.26442422 atom 15 type 1 force = -0.00792869 0.20267965 33.64438629 atom 16 type 1 force = -0.28297569 -0.16335630 33.46754616 atom 17 type 1 force = -0.07146982 0.07027159 33.68168537 atom 18 type 1 force = 0.02510891 -0.09705851 33.68165957 atom 19 type 1 force = 0.04554866 -0.01712976 -38.70230245 atom 20 type 1 force = 0.00793004 0.04801030 -38.70229555 atom 21 type 1 force = 0.00660175 0.00380690 -38.62917303 atom 22 type 1 force = -0.01435936 -0.00695131 -38.64132422 atom 23 type 1 force = 0.02341416 0.01351192 -38.64028118 atom 24 type 1 force = -0.01320900 -0.00896008 -38.64132874 atom 25 type 1 force = -0.03119949 -0.01800156 -38.73294131 atom 26 type 1 force = -0.03134046 0.02572086 -38.65494644 atom 27 type 1 force = 0.00660987 -0.04000977 -38.65495630 atom 28 type 1 force = -0.00269310 -0.00658559 -110.75731955 atom 29 type 1 force = -0.00704482 0.00095964 -110.75731528 atom 30 type 1 force = -0.00048810 -0.00027689 -110.74972955 atom 31 type 1 force = 0.00421159 -0.00510244 -110.75436420 atom 32 type 1 force = 0.00205016 0.00118550 -110.76555333 atom 33 type 1 force = -0.00230783 0.00620023 -110.75436249 atom 34 type 1 force = -0.00151884 -0.00088329 -110.75002365 atom 35 type 1 force = 0.00499438 0.00034602 -110.75350911 atom 36 type 1 force = 0.00279559 0.00415728 -110.75351163 atom 37 type 2 force = 0.08301628 0.04789039 45.75071953 atom 38 type 3 force = 1.88453742 1.09073254 11.52187058 atom 39 type 3 force = -1.58819502 1.18187205 11.35195877 atom 40 type 3 force = 0.23386294 -1.96654108 11.35221416 atom 41 type 3 force = -0.90746400 -0.52387287 13.00339985 The local contribution to forces atom 1 type 1 force = 0.82676552 2.32426628 -105.58071903 atom 2 type 1 force = 2.42600574 -0.44631983 -105.58099462 atom 3 type 1 force = 0.05343397 0.03097422 -107.15493226 atom 4 type 1 force = -1.02040623 1.33437174 -106.25191300 atom 5 type 1 force = -1.36918392 -0.79096537 -100.72734663 atom 6 type 1 force = 0.64533272 -1.55053840 -106.25243939 atom 7 type 1 force = 0.24917338 0.14388795 -107.16881487 atom 8 type 1 force = -1.38139104 -0.00588884 -106.32668679 atom 9 type 1 force = -0.69567533 -1.19337306 -106.32655396 atom 10 type 1 force = -0.11473370 0.34084979 -33.08815766 atom 11 type 1 force = 0.23782275 -0.26979680 -33.08823485 atom 12 type 1 force = 0.01544127 0.00892848 -33.71153942 atom 13 type 1 force = -0.17144130 0.10859523 -33.65111641 atom 14 type 1 force = -0.31159511 -0.17990229 -33.25380262 atom 15 type 1 force = 0.00833612 -0.20275982 -33.65114286 atom 16 type 1 force = 0.28479083 0.16441430 -33.47154951 atom 17 type 1 force = 0.07211038 -0.06897858 -33.68752913 atom 18 type 1 force = -0.02368188 0.09694802 -33.68750447 atom 19 type 1 force = -0.04438715 0.01786105 38.70714700 atom 20 type 1 force = -0.00672918 -0.04736482 38.70714282 atom 21 type 1 force = -0.00633435 -0.00366521 38.63544265 atom 22 type 1 force = 0.01403047 0.00689866 38.64743965 atom 23 type 1 force = -0.02299496 -0.01327142 38.64731450 atom 24 type 1 force = 0.01298608 0.00869554 38.64744480 atom 25 type 1 force = 0.03043601 0.01757676 38.73739249 atom 26 type 1 force = 0.02983122 -0.02497654 38.66082975 atom 27 type 1 force = -0.00671794 0.03831587 38.66083683 atom 28 type 1 force = 0.00282594 0.00652812 110.83181758 atom 29 type 1 force = 0.00706370 -0.00080516 110.83181602 atom 30 type 1 force = -0.00033845 -0.00020940 110.82336387 atom 31 type 1 force = -0.00386673 0.00515695 110.82885150 atom 32 type 1 force = -0.00319650 -0.00183516 110.83688451 atom 33 type 1 force = 0.00253047 -0.00593942 110.82885525 atom 34 type 1 force = 0.00105425 0.00061198 110.82292257 atom 35 type 1 force = -0.00393182 -0.00020119 110.82797498 atom 36 type 1 force = -0.00214976 -0.00331285 110.82797815 atom 37 type 2 force = -0.03853250 -0.02228942 -45.55554094 atom 38 type 3 force = -1.82095330 -1.05393046 -11.51567280 atom 39 type 3 force = 1.53281145 -1.14215142 -11.31944723 atom 40 type 3 force = -0.22700418 1.89871106 -11.31974789 atom 41 type 3 force = 0.89574138 0.51710891 -12.98947498 The core correction contribution to forces atom 1 type 1 force = 0.00086012 0.00547921 -0.01379977 atom 2 type 1 force = 0.00517588 -0.00199517 -0.01379860 atom 3 type 1 force = -0.00035259 -0.00020353 -0.01484072 atom 4 type 1 force = -0.00085695 0.00123311 -0.01409690 atom 5 type 1 force = -0.00885014 -0.00511093 -0.00505376 atom 6 type 1 force = 0.00063946 -0.00135858 -0.01409741 atom 7 type 1 force = 0.00038820 0.00022398 -0.01385315 atom 8 type 1 force = -0.00027049 -0.00004386 -0.01488351 atom 9 type 1 force = -0.00017300 -0.00021166 -0.01488470 atom 10 type 1 force = 0.00027642 -0.00092425 0.00134711 atom 11 type 1 force = -0.00066255 0.00070162 0.00134646 atom 12 type 1 force = 0.00029953 0.00017298 0.00451929 atom 13 type 1 force = 0.00000531 0.00007640 0.00350077 atom 14 type 1 force = 0.00156302 0.00090227 0.00082866 atom 15 type 1 force = 0.00006875 -0.00003355 0.00350059 atom 16 type 1 force = -0.00006657 -0.00003841 0.00331005 atom 17 type 1 force = -0.00037281 -0.00016558 0.00436508 atom 18 type 1 force = -0.00032982 -0.00024036 0.00436464 atom 19 type 1 force = 0.00010671 -0.00005495 -0.00333283 atom 20 type 1 force = 0.00000585 0.00011992 -0.00333285 atom 21 type 1 force = 0.00002792 0.00001613 -0.00363021 atom 22 type 1 force = -0.00006917 -0.00000997 -0.00346020 atom 23 type 1 force = 0.00043868 0.00025335 -0.00377351 atom 24 type 1 force = -0.00004328 -0.00005498 -0.00346021 atom 25 type 1 force = -0.00005329 -0.00003078 -0.00349504 atom 26 type 1 force = -0.00019181 0.00010194 -0.00328795 atom 27 type 1 force = -0.00000754 -0.00021704 -0.00328780 atom 28 type 1 force = -0.00002183 0.00000547 0.01400356 atom 29 type 1 force = -0.00000617 -0.00002165 0.01400360 atom 30 type 1 force = -0.00004215 -0.00002431 0.01441990 atom 31 type 1 force = 0.00005524 -0.00001270 0.01408152 atom 32 type 1 force = -0.00003719 -0.00002143 0.01418823 atom 33 type 1 force = 0.00001666 0.00005416 0.01408154 atom 34 type 1 force = -0.00000527 -0.00000301 0.01421118 atom 35 type 1 force = 0.00003799 -0.00004260 0.01412478 atom 36 type 1 force = -0.00001788 0.00005415 0.01412478 atom 37 type 2 force = 0.00090665 0.00052253 0.00459820 atom 38 type 3 force = 0.00000000 0.00000000 0.00000000 atom 39 type 3 force = 0.00000000 0.00000000 0.00000000 atom 40 type 3 force = 0.00000000 0.00000000 0.00000000 atom 41 type 3 force = 0.00000000 0.00000000 0.00000000 The Hubbard contrib. to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = 0.00000000 0.00000000 0.00000000 atom 38 type 3 force = 0.00000000 0.00000000 0.00000000 atom 39 type 3 force = 0.00000000 0.00000000 0.00000000 atom 40 type 3 force = 0.00000000 0.00000000 0.00000000 atom 41 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 atom 17 type 1 force = 0.00000000 0.00000000 0.00000000 atom 18 type 1 force = 0.00000000 0.00000000 0.00000000 atom 19 type 1 force = 0.00000000 0.00000000 0.00000000 atom 20 type 1 force = 0.00000000 0.00000000 0.00000000 atom 21 type 1 force = 0.00000000 0.00000000 0.00000000 atom 22 type 1 force = 0.00000000 0.00000000 0.00000000 atom 23 type 1 force = 0.00000000 0.00000000 0.00000000 atom 24 type 1 force = 0.00000000 0.00000000 0.00000000 atom 25 type 1 force = 0.00000000 0.00000000 0.00000000 atom 26 type 1 force = 0.00000000 0.00000000 0.00000000 atom 27 type 1 force = 0.00000000 0.00000000 0.00000000 atom 28 type 1 force = 0.00000000 0.00000000 0.00000000 atom 29 type 1 force = 0.00000000 0.00000000 0.00000000 atom 30 type 1 force = 0.00000000 0.00000000 0.00000000 atom 31 type 1 force = 0.00000000 0.00000000 0.00000000 atom 32 type 1 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 2 force = -0.00000277 -0.00000535 0.00004034 atom 38 type 3 force = 0.00000529 0.00000238 0.00000620 atom 39 type 3 force = -0.00000408 0.00000156 0.00000961 atom 40 type 3 force = -0.00000026 -0.00000506 0.00000880 atom 41 type 3 force = -0.00000198 -0.00000347 0.00000216 Total force = 0.009641 Total SCF correction = 0.000044 Writing output data file CH4_metal.save init_run : 31.31s CPU 31.58s WALL ( 1 calls) electrons : 2031.62s CPU 2064.05s WALL ( 1 calls) forces : 12.43s CPU 12.49s WALL ( 1 calls) Called by init_run: wfcinit : 24.30s CPU 24.44s WALL ( 1 calls) wfcinit:atom : 0.16s CPU 0.16s WALL ( 20 calls) wfcinit:wfcr : 23.24s CPU 23.35s WALL ( 20 calls) potinit : 2.99s CPU 3.03s WALL ( 1 calls) Called by electrons: c_bands : 1732.65s CPU 1761.02s WALL ( 37 calls) sum_band : 203.59s CPU 205.19s WALL ( 37 calls) v_of_rho : 27.03s CPU 27.56s WALL ( 38 calls) v_h : 0.18s CPU 0.18s WALL ( 38 calls) v_xc : 27.53s CPU 28.07s WALL ( 39 calls) newd : 9.51s CPU 10.57s WALL ( 38 calls) PAW_pot : 32.77s CPU 32.85s WALL ( 38 calls) mix_rho : 27.41s CPU 27.50s WALL ( 37 calls) Called by c_bands: init_us_2 : 13.88s CPU 13.91s WALL ( 1520 calls) cegterg : 1635.19s CPU 1659.67s WALL ( 740 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.49s WALL ( 740 calls) addusdens : 18.46s CPU 19.56s WALL ( 37 calls) Called by *egterg: h_psi : 713.96s CPU 718.26s WALL ( 3968 calls) s_psi : 137.84s CPU 137.77s WALL ( 3968 calls) g_psi : 5.39s CPU 5.38s WALL ( 3208 calls) cdiaghg : 493.70s CPU 494.34s WALL ( 3948 calls) cegterg:over : 107.27s CPU 107.34s WALL ( 3208 calls) cegterg:upda : 87.10s CPU 88.20s WALL ( 3208 calls) cegterg:last : 45.06s CPU 45.95s WALL ( 740 calls) cdiaghg:chol : 21.20s CPU 21.20s WALL ( 3948 calls) cdiaghg:inve : 7.05s CPU 7.12s WALL ( 3948 calls) cdiaghg:para : 90.41s CPU 90.41s WALL ( 7896 calls) Called by h_psi: h_psi:pot : 705.76s CPU 710.04s WALL ( 3968 calls) h_psi:calbec : 146.52s CPU 147.01s WALL ( 3968 calls) vloc_psi : 418.25s CPU 420.54s WALL ( 3968 calls) add_vuspsi : 140.97s CPU 142.47s WALL ( 3968 calls) General routines calbec : 217.32s CPU 217.76s WALL ( 4788 calls) fft : 13.61s CPU 13.66s WALL ( 3683 calls) ffts : 12.47s CPU 12.51s WALL ( 11720 calls) fftw : 446.36s CPU 448.82s WALL ( 857438 calls) interpolate : 0.96s CPU 0.96s WALL ( 150 calls) davcio : 0.01s CPU 1.90s WALL ( 20 calls) Parallel routines fft_scatter : 206.13s CPU 207.50s WALL ( 872841 calls) PAW routines PAW_pot : 32.77s CPU 32.85s WALL ( 38 calls) PWSCF : 34m36.93s CPU 35m16.02s WALL This run was terminated on: 13:13:49 21Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=