Program PWSCF v.6.1 (svn rev. 13369) starts on 21Apr2017 at 15:34:19 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 38.6 secs per-process dynamical memory: 261.1 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): 3.159E-04 2.723E-09 ----------------------------------------------- Non-local corr. energy = 18.99240933 Ry ----------------------------------------------- total cpu time spent up to now is 98.2 secs total energy = -6752.96789458 Ry Harris-Foulkes estimate = -6748.28277476 Ry estimated scf accuracy < 53.18619228 Ry total magnetization = 73.81 Bohr mag/cell absolute magnetization = 76.01 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): 4.201E-06 7.571E-09 ----------------------------------------------- Non-local corr. energy = 19.19868496 Ry ----------------------------------------------- total cpu time spent up to now is 140.6 secs total energy = -6766.84687938 Ry Harris-Foulkes estimate = -6753.86364135 Ry estimated scf accuracy < 36.17755945 Ry total magnetization = 67.45 Bohr mag/cell absolute magnetization = 67.51 Bohr mag/cell iteration # 3 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.83E-03, avg # of iterations = 1.0 negative rho (up, down): 8.910E-09 2.836E-08 ----------------------------------------------- Non-local corr. energy = 19.38372144 Ry ----------------------------------------------- total cpu time spent up to now is 181.6 secs total energy = -6774.99922576 Ry Harris-Foulkes estimate = -6767.60108665 Ry estimated scf accuracy < 21.93652766 Ry total magnetization = 50.89 Bohr mag/cell absolute magnetization = 51.64 Bohr mag/cell iteration # 4 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 1.0 negative rho (up, down): 0.000E+00 1.085E-08 ----------------------------------------------- Non-local corr. energy = 19.57746997 Ry ----------------------------------------------- total cpu time spent up to now is 222.6 secs total energy = -6777.30980239 Ry Harris-Foulkes estimate = -6775.59630167 Ry estimated scf accuracy < 7.42112456 Ry total magnetization = 35.70 Bohr mag/cell absolute magnetization = 40.09 Bohr mag/cell iteration # 5 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 1.4 ----------------------------------------------- Non-local corr. energy = 19.59874214 Ry ----------------------------------------------- total cpu time spent up to now is 264.7 secs total energy = -6777.78973606 Ry Harris-Foulkes estimate = -6777.85601612 Ry estimated scf accuracy < 2.49278011 Ry total magnetization = 25.43 Bohr mag/cell absolute magnetization = 31.85 Bohr mag/cell iteration # 6 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.77E-04, avg # of iterations = 1.6 ----------------------------------------------- Non-local corr. energy = 19.59247590 Ry ----------------------------------------------- total cpu time spent up to now is 307.5 secs total energy = -6777.81351802 Ry Harris-Foulkes estimate = -6777.87197325 Ry estimated scf accuracy < 0.82979337 Ry total magnetization = 23.21 Bohr mag/cell absolute magnetization = 29.35 Bohr mag/cell iteration # 7 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.25E-04, avg # of iterations = 3.1 ----------------------------------------------- Non-local corr. energy = 19.56206670 Ry ----------------------------------------------- total cpu time spent up to now is 357.5 secs total energy = -6777.83092333 Ry Harris-Foulkes estimate = -6777.85834205 Ry estimated scf accuracy < 0.35503438 Ry total magnetization = 21.28 Bohr mag/cell absolute magnetization = 26.86 Bohr mag/cell iteration # 8 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.65E-05, avg # of iterations = 2.8 ----------------------------------------------- Non-local corr. energy = 19.51058032 Ry ----------------------------------------------- total cpu time spent up to now is 405.6 secs total energy = -6777.81474118 Ry Harris-Foulkes estimate = -6777.84240870 Ry estimated scf accuracy < 0.21502428 Ry total magnetization = 20.94 Bohr mag/cell absolute magnetization = 25.94 Bohr mag/cell iteration # 9 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 3.8 ----------------------------------------------- Non-local corr. energy = 19.50621352 Ry ----------------------------------------------- total cpu time spent up to now is 461.5 secs total energy = -6777.83681875 Ry Harris-Foulkes estimate = -6777.83761100 Ry estimated scf accuracy < 0.12052406 Ry total magnetization = 21.33 Bohr mag/cell absolute magnetization = 25.16 Bohr mag/cell iteration # 10 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.28E-05, avg # of iterations = 5.6 ----------------------------------------------- Non-local corr. energy = 19.51748114 Ry ----------------------------------------------- total cpu time spent up to now is 520.7 secs total energy = -6777.82197844 Ry Harris-Foulkes estimate = -6777.84050989 Ry estimated scf accuracy < 0.10381648 Ry total magnetization = 22.41 Bohr mag/cell absolute magnetization = 25.94 Bohr mag/cell iteration # 11 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.82E-05, avg # of iterations = 5.2 ----------------------------------------------- Non-local corr. energy = 19.52440155 Ry ----------------------------------------------- total cpu time spent up to now is 577.0 secs total energy = -6777.80077788 Ry Harris-Foulkes estimate = -6777.82780154 Ry estimated scf accuracy < 0.06970169 Ry total magnetization = 23.98 Bohr mag/cell absolute magnetization = 27.21 Bohr mag/cell iteration # 12 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.89E-05, avg # of iterations = 8.0 ----------------------------------------------- Non-local corr. energy = 19.51743549 Ry ----------------------------------------------- total cpu time spent up to now is 653.1 secs total energy = -6777.81145315 Ry Harris-Foulkes estimate = -6777.80759440 Ry estimated scf accuracy < 0.04628384 Ry total magnetization = 24.62 Bohr mag/cell absolute magnetization = 27.46 Bohr mag/cell iteration # 13 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 1.1 ----------------------------------------------- Non-local corr. energy = 19.52163439 Ry ----------------------------------------------- total cpu time spent up to now is 694.2 secs total energy = -6777.81235911 Ry Harris-Foulkes estimate = -6777.81597010 Ry estimated scf accuracy < 0.02925575 Ry total magnetization = 23.01 Bohr mag/cell absolute magnetization = 26.00 Bohr mag/cell iteration # 14 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.95E-06, avg # of iterations = 6.7 ----------------------------------------------- Non-local corr. energy = 19.53139869 Ry ----------------------------------------------- total cpu time spent up to now is 757.2 secs total energy = -6777.80506269 Ry Harris-Foulkes estimate = -6777.81298519 Ry estimated scf accuracy < 0.02080367 Ry total magnetization = 22.62 Bohr mag/cell absolute magnetization = 25.62 Bohr mag/cell iteration # 15 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.65E-06, avg # of iterations = 8.5 negative rho (up, down): 3.059E-04 9.332E-05 ----------------------------------------------- Non-local corr. energy = 19.53736152 Ry ----------------------------------------------- total cpu time spent up to now is 829.9 secs total energy = -6777.79698266 Ry Harris-Foulkes estimate = -6777.80554160 Ry estimated scf accuracy < 0.01341611 Ry total magnetization = 22.46 Bohr mag/cell absolute magnetization = 25.58 Bohr mag/cell iteration # 16 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.65E-06, avg # of iterations = 11.2 negative rho (up, down): 1.796E-03 1.180E-03 ----------------------------------------------- Non-local corr. energy = 19.53696332 Ry ----------------------------------------------- total cpu time spent up to now is 915.9 secs total energy = -6777.79589083 Ry Harris-Foulkes estimate = -6777.79783831 Ry estimated scf accuracy < 0.00708949 Ry total magnetization = 22.81 Bohr mag/cell absolute magnetization = 26.05 Bohr mag/cell iteration # 17 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.93E-06, avg # of iterations = 8.9 negative rho (up, down): 1.953E-03 1.290E-03 ----------------------------------------------- Non-local corr. energy = 19.53740131 Ry ----------------------------------------------- total cpu time spent up to now is 988.8 secs total energy = -6777.79481511 Ry Harris-Foulkes estimate = -6777.79598179 Ry estimated scf accuracy < 0.00628699 Ry total magnetization = 22.81 Bohr mag/cell absolute magnetization = 26.09 Bohr mag/cell iteration # 18 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.71E-06, avg # of iterations = 8.9 negative rho (up, down): 8.427E-04 4.850E-04 ----------------------------------------------- Non-local corr. energy = 19.53391657 Ry ----------------------------------------------- total cpu time spent up to now is 1059.8 secs total energy = -6777.79443752 Ry Harris-Foulkes estimate = -6777.79490967 Ry estimated scf accuracy < 0.00473268 Ry total magnetization = 22.62 Bohr mag/cell absolute magnetization = 25.96 Bohr mag/cell iteration # 19 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 8.1 negative rho (up, down): 6.747E-04 4.207E-04 ----------------------------------------------- Non-local corr. energy = 19.53126862 Ry ----------------------------------------------- total cpu time spent up to now is 1130.5 secs total energy = -6777.79524886 Ry Harris-Foulkes estimate = -6777.79462168 Ry estimated scf accuracy < 0.00162816 Ry total magnetization = 22.59 Bohr mag/cell absolute magnetization = 25.97 Bohr mag/cell iteration # 20 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.42E-07, avg # of iterations = 6.5 negative rho (up, down): 5.134E-04 3.317E-04 ----------------------------------------------- Non-local corr. energy = 19.52915944 Ry ----------------------------------------------- total cpu time spent up to now is 1191.8 secs total energy = -6777.79595653 Ry Harris-Foulkes estimate = -6777.79529796 Ry estimated scf accuracy < 0.00110553 Ry total magnetization = 22.67 Bohr mag/cell absolute magnetization = 26.05 Bohr mag/cell iteration # 21 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 8.8 negative rho (up, down): 4.243E-04 2.742E-04 ----------------------------------------------- Non-local corr. energy = 19.52811306 Ry ----------------------------------------------- total cpu time spent up to now is 1263.9 secs total energy = -6777.79648045 Ry Harris-Foulkes estimate = -6777.79602886 Ry estimated scf accuracy < 0.00053893 Ry total magnetization = 22.83 Bohr mag/cell absolute magnetization = 26.22 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 ethr = 1.46E-07, avg # of iterations = 8.3 negative rho (up, down): 4.252E-04 2.840E-04 ----------------------------------------------- Non-local corr. energy = 19.52760564 Ry ----------------------------------------------- total cpu time spent up to now is 1334.7 secs total energy = -6777.79678551 Ry Harris-Foulkes estimate = -6777.79651110 Ry estimated scf accuracy < 0.00036689 Ry total magnetization = 22.91 Bohr mag/cell absolute magnetization = 26.31 Bohr mag/cell iteration # 23 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 c_bands: 1 eigenvalues not converged ethr = 9.97E-08, avg # of iterations = 9.1 negative rho (up, down): 7.339E-04 5.366E-04 ----------------------------------------------- Non-local corr. energy = 19.52835261 Ry ----------------------------------------------- total cpu time spent up to now is 1412.3 secs total energy = -6777.79700272 Ry Harris-Foulkes estimate = -6777.79679645 Ry estimated scf accuracy < 0.00019110 Ry total magnetization = 22.89 Bohr mag/cell absolute magnetization = 26.30 Bohr mag/cell iteration # 24 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.19E-08, avg # of iterations = 9.7 negative rho (up, down): 7.815E-04 5.735E-04 ----------------------------------------------- Non-local corr. energy = 19.52835158 Ry ----------------------------------------------- total cpu time spent up to now is 1489.3 secs total energy = -6777.79705629 Ry Harris-Foulkes estimate = -6777.79702938 Ry estimated scf accuracy < 0.00007010 Ry total magnetization = 22.79 Bohr mag/cell absolute magnetization = 26.23 Bohr mag/cell iteration # 25 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.90E-08, avg # of iterations = 1.5 negative rho (up, down): 7.193E-04 5.141E-04 ----------------------------------------------- Non-local corr. energy = 19.52856708 Ry ----------------------------------------------- total cpu time spent up to now is 1532.1 secs total energy = -6777.79706549 Ry Harris-Foulkes estimate = -6777.79705761 Ry estimated scf accuracy < 0.00004462 Ry total magnetization = 22.81 Bohr mag/cell absolute magnetization = 26.24 Bohr mag/cell iteration # 26 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.2 negative rho (up, down): 1.321E-03 1.133E-03 ----------------------------------------------- Non-local corr. energy = 19.52875329 Ry ----------------------------------------------- total cpu time spent up to now is 1579.7 secs total energy = -6777.79706256 Ry Harris-Foulkes estimate = -6777.79706715 Ry estimated scf accuracy < 0.00003589 Ry total magnetization = 22.82 Bohr mag/cell absolute magnetization = 26.25 Bohr mag/cell iteration # 27 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.75E-09, avg # of iterations = 3.2 negative rho (up, down): 1.314E-03 1.137E-03 ----------------------------------------------- Non-local corr. energy = 19.52887072 Ry ----------------------------------------------- total cpu time spent up to now is 1633.9 secs total energy = -6777.79706316 Ry Harris-Foulkes estimate = -6777.79706519 Ry estimated scf accuracy < 0.00001131 Ry total magnetization = 22.84 Bohr mag/cell absolute magnetization = 26.26 Bohr mag/cell iteration # 28 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 1.6 negative rho (up, down): 1.308E-03 1.133E-03 ----------------------------------------------- Non-local corr. energy = 19.52889022 Ry ----------------------------------------------- total cpu time spent up to now is 1681.1 secs total energy = -6777.79706337 Ry Harris-Foulkes estimate = -6777.79706359 Ry estimated scf accuracy < 0.00000653 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.26 Bohr mag/cell iteration # 29 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.78E-09, avg # of iterations = 1.0 negative rho (up, down): 1.013E-03 8.217E-04 ----------------------------------------------- Non-local corr. energy = 19.52891040 Ry ----------------------------------------------- total cpu time spent up to now is 1722.9 secs total energy = -6777.79706710 Ry Harris-Foulkes estimate = -6777.79706349 Ry estimated scf accuracy < 0.00000399 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 30 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.09E-09, avg # of iterations = 3.0 negative rho (up, down): 9.033E-04 7.094E-04 ----------------------------------------------- Non-local corr. energy = 19.52894039 Ry ----------------------------------------------- total cpu time spent up to now is 1775.6 secs total energy = -6777.79706869 Ry Harris-Foulkes estimate = -6777.79706757 Ry estimated scf accuracy < 0.00000137 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 31 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 2.0 negative rho (up, down): 8.658E-04 6.709E-04 ----------------------------------------------- Non-local corr. energy = 19.52895421 Ry ----------------------------------------------- total cpu time spent up to now is 1824.3 secs total energy = -6777.79706913 Ry Harris-Foulkes estimate = -6777.79706874 Ry estimated scf accuracy < 0.00000047 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 32 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 2.1 negative rho (up, down): 7.937E-04 5.968E-04 ----------------------------------------------- Non-local corr. energy = 19.52897328 Ry ----------------------------------------------- total cpu time spent up to now is 1870.2 secs total energy = -6777.79706959 Ry Harris-Foulkes estimate = -6777.79706914 Ry estimated scf accuracy < 0.00000035 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 33 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.44E-11, avg # of iterations = 2.6 negative rho (up, down): 7.766E-04 5.789E-04 ----------------------------------------------- Non-local corr. energy = 19.52897473 Ry ----------------------------------------------- total cpu time spent up to now is 1919.5 secs total energy = -6777.79706968 Ry Harris-Foulkes estimate = -6777.79706962 Ry estimated scf accuracy < 0.00000014 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 34 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.70E-11, avg # of iterations = 2.4 negative rho (up, down): 7.908E-04 5.924E-04 ----------------------------------------------- Non-local corr. energy = 19.52897070 Ry ----------------------------------------------- total cpu time spent up to now is 1968.5 secs total energy = -6777.79706972 Ry Harris-Foulkes estimate = -6777.79706969 Ry estimated scf accuracy < 0.00000010 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 35 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 1.5 negative rho (up, down): 8.035E-04 6.037E-04 ----------------------------------------------- Non-local corr. energy = 19.52896699 Ry ----------------------------------------------- total cpu time spent up to now is 2012.5 secs total energy = -6777.79706975 Ry Harris-Foulkes estimate = -6777.79706973 Ry estimated scf accuracy < 0.00000007 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 36 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.79E-11, avg # of iterations = 2.8 negative rho (up, down): 8.086E-04 6.088E-04 ----------------------------------------------- Non-local corr. energy = 19.52896869 Ry ----------------------------------------------- total cpu time spent up to now is 2064.5 secs total energy = -6777.79706977 Ry Harris-Foulkes estimate = -6777.79706976 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 37 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 1.0 negative rho (up, down): 8.222E-04 6.218E-04 ----------------------------------------------- Non-local corr. energy = 19.52897659 Ry ----------------------------------------------- total cpu time spent up to now is 2106.0 secs total energy = -6777.79706977 Ry Harris-Foulkes estimate = -6777.79706977 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.27 Bohr mag/cell iteration # 38 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.13E-12, avg # of iterations = 2.4 negative rho (up, down): 8.192E-04 6.183E-04 ----------------------------------------------- Non-local corr. energy = 19.52897991 Ry ----------------------------------------------- total cpu time spent up to now is 2154.0 secs total energy = -6777.79706977 Ry Harris-Foulkes estimate = -6777.79706977 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.28 Bohr mag/cell iteration # 39 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.34E-12, avg # of iterations = 2.0 negative rho (up, down): 8.252E-04 6.241E-04 ----------------------------------------------- Non-local corr. energy = 19.52897723 Ry ----------------------------------------------- total cpu time spent up to now is 2201.8 secs total energy = -6777.79706977 Ry Harris-Foulkes estimate = -6777.79706977 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.28 Bohr mag/cell iteration # 40 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.26E-12, avg # of iterations = 1.2 negative rho (up, down): 8.249E-04 6.231E-04 ----------------------------------------------- Non-local corr. energy = 19.52897340 Ry ----------------------------------------------- total cpu time spent up to now is 2246.6 secs total energy = -6777.79706978 Ry Harris-Foulkes estimate = -6777.79706978 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.28 Bohr mag/cell iteration # 41 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.98E-12, avg # of iterations = 2.0 negative rho (up, down): 8.373E-04 6.351E-04 ----------------------------------------------- Non-local corr. energy = 19.52896667 Ry ----------------------------------------------- Magnetic moment per site: atom: 1 charge: 6.5674 magn: 0.5397 constr: 0.0000 atom: 2 charge: 6.5674 magn: 0.5397 constr: 0.0000 atom: 3 charge: 6.5604 magn: 0.6258 constr: 0.0000 atom: 4 charge: 6.5650 magn: 0.6193 constr: 0.0000 atom: 5 charge: 6.5554 magn: 0.3103 constr: 0.0000 atom: 6 charge: 6.5650 magn: 0.6193 constr: 0.0000 atom: 7 charge: 6.5609 magn: 0.6193 constr: 0.0000 atom: 8 charge: 6.5636 magn: 0.6074 constr: 0.0000 atom: 9 charge: 6.5636 magn: 0.6073 constr: 0.0000 atom: 10 charge: 6.5539 magn: 0.6263 constr: 0.0000 atom: 11 charge: 6.5539 magn: 0.6262 constr: 0.0000 atom: 12 charge: 6.5532 magn: 0.6340 constr: 0.0000 atom: 13 charge: 6.5536 magn: 0.6323 constr: 0.0000 atom: 14 charge: 6.5528 magn: 0.5954 constr: 0.0000 atom: 15 charge: 6.5536 magn: 0.6323 constr: 0.0000 atom: 16 charge: 6.5536 magn: 0.6351 constr: 0.0000 atom: 17 charge: 6.5532 magn: 0.6274 constr: 0.0000 atom: 18 charge: 6.5532 magn: 0.6274 constr: 0.0000 atom: 19 charge: 6.5544 magn: 0.6465 constr: 0.0000 atom: 20 charge: 6.5544 magn: 0.6465 constr: 0.0000 atom: 21 charge: 6.5542 magn: 0.6406 constr: 0.0000 atom: 22 charge: 6.5542 magn: 0.6456 constr: 0.0000 atom: 23 charge: 6.5547 magn: 0.6267 constr: 0.0000 atom: 24 charge: 6.5542 magn: 0.6456 constr: 0.0000 atom: 25 charge: 6.5545 magn: 0.6411 constr: 0.0000 atom: 26 charge: 6.5545 magn: 0.6410 constr: 0.0000 atom: 27 charge: 6.5545 magn: 0.6410 constr: 0.0000 atom: 28 charge: 6.5620 magn: 0.6202 constr: 0.0000 atom: 29 charge: 6.5620 magn: 0.6202 constr: 0.0000 atom: 30 charge: 6.5613 magn: 0.6463 constr: 0.0000 atom: 31 charge: 6.5620 magn: 0.6199 constr: 0.0000 atom: 32 charge: 6.5617 magn: 0.6270 constr: 0.0000 atom: 33 charge: 6.5620 magn: 0.6199 constr: 0.0000 atom: 34 charge: 6.5618 magn: 0.6218 constr: 0.0000 atom: 35 charge: 6.5619 magn: 0.6236 constr: 0.0000 atom: 36 charge: 6.5619 magn: 0.6236 constr: 0.0000 atom: 37 charge: 0.8406 magn: -0.0015 constr: 0.0000 atom: 38 charge: 0.4962 magn: -0.0014 constr: 0.0000 atom: 39 charge: 0.5018 magn: -0.0000 constr: 0.0000 atom: 40 charge: 0.5018 magn: -0.0000 constr: 0.0000 atom: 41 charge: 0.3932 magn: -0.0036 constr: 0.0000 total cpu time spent up to now is 2291.9 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -9.8994 -5.3623 -4.3850 -3.7404 -2.8568 -2.7856 -2.3195 -2.2904 -2.2891 -2.2869 -2.2863 -2.2850 -2.0589 -1.6876 -1.6006 -1.5936 -1.5874 -1.5867 -1.5863 -1.4068 -0.9599 -0.9484 -0.9357 -0.9328 -0.9301 -0.8197 -0.6944 -0.6834 -0.6812 -0.6809 -0.6776 -0.6674 -0.4604 -0.4576 -0.4515 -0.4510 -0.4401 -0.4367 -0.4333 -0.4252 -0.4229 -0.4110 -0.3644 -0.3603 -0.2610 -0.2605 -0.2583 -0.2562 -0.1619 -0.1476 -0.1033 -0.0876 -0.0863 -0.0788 -0.0767 -0.0513 -0.0101 0.0182 0.3590 0.3891 0.3922 0.3932 0.3975 0.4282 0.4535 0.4607 0.4636 0.4716 0.4928 0.5451 0.5478 0.5508 0.5532 0.5571 0.5855 0.6215 0.7196 0.7197 0.7329 0.7373 0.7375 0.8250 0.8270 0.8298 0.8299 0.8317 0.8585 0.8854 0.8867 0.8930 0.9342 0.9357 0.9383 0.9391 0.9418 0.9453 0.9570 0.9637 0.9722 0.9862 0.9996 1.0074 1.0091 1.0155 1.0185 1.0804 1.0956 1.0987 1.1105 1.1118 1.2104 1.3097 1.3696 1.3721 1.3840 1.3869 1.4032 1.4242 1.4372 1.4456 1.4471 1.4477 1.4542 1.5407 1.5863 1.5872 1.6097 1.6164 1.6199 1.6281 1.7026 1.7664 1.7667 1.7938 1.7956 1.7982 1.7990 1.8599 1.8679 1.8739 1.8752 1.8784 1.8805 1.9041 1.9061 1.9664 1.9696 1.9711 1.9782 1.9818 2.0284 2.0657 2.0665 2.0679 2.0687 2.0711 2.0739 2.1065 2.1378 2.1391 2.1623 2.1700 2.1700 2.1782 2.1793 2.1826 2.1899 2.2003 2.2087 2.2088 2.2101 2.2173 2.2189 2.2235 2.2262 2.2308 2.2379 2.2575 2.2631 2.2642 2.2870 2.2879 2.2897 2.2920 2.2952 2.2953 2.3007 2.3040 2.3047 2.3064 2.3148 2.4199 2.4256 2.4521 2.4589 2.4630 2.4633 2.4648 2.4741 2.8005 3.3577 3.5352 3.6322 3.6431 3.6536 3.6660 4.4237 5.6635 5.9481 6.0021 6.0140 6.0633 6.5125 6.9718 7.2644 7.4541 7.8069 7.8140 8.0072 8.0468 8.0474 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 0.9996 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 0.9992 0.9978 0.9977 0.9970 0.9968 0.9966 0.9966 0.9966 0.9962 0.9103 0.0372 0.0065 0.0025 0.0022 0.0020 0.0018 0.0000 0.0000 0.0000 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): -9.8988 -5.1381 -4.3022 -3.6458 -3.3871 -2.8691 -2.7788 -2.6718 -2.6203 -2.2428 -1.9596 -1.7626 -1.7368 -1.7321 -1.6819 -1.5907 -1.4646 -1.3283 -1.3125 -1.2886 -1.0197 -0.9306 -0.8880 -0.8645 -0.8559 -0.8442 -0.7869 -0.7132 -0.7067 -0.7061 -0.7036 -0.6852 -0.6805 -0.6589 -0.6034 -0.5379 -0.5321 -0.4573 -0.4512 -0.4378 -0.4279 -0.3533 -0.3491 -0.2764 -0.2577 -0.2454 -0.2110 -0.1886 -0.1767 -0.1623 -0.1374 -0.0312 -0.0295 0.0044 0.0152 0.0342 0.0587 0.1530 0.1716 0.1827 0.2005 0.3361 0.3530 0.3740 0.4005 0.4163 0.4377 0.4630 0.4718 0.4821 0.4853 0.5036 0.5735 0.5984 0.6212 0.6441 0.6631 0.6915 0.7518 0.7627 0.7667 0.7817 0.7970 0.8024 0.8224 0.8252 0.8410 0.8549 0.8620 0.8730 0.8788 0.8847 0.8963 0.9024 0.9082 0.9200 0.9461 0.9564 0.9896 0.9940 1.0068 1.0201 1.0316 1.0420 1.0565 1.0625 1.0785 1.0905 1.0947 1.1004 1.1110 1.1196 1.1320 1.1709 1.1890 1.2446 1.3347 1.3985 1.4058 1.4145 1.4252 1.4545 1.4733 1.4881 1.4929 1.4955 1.4983 1.5039 1.5625 1.5867 1.6133 1.6700 1.6936 1.6982 1.7057 1.7110 1.7783 1.7884 1.7988 1.8211 1.8308 1.8514 1.8908 1.8972 1.9034 1.9155 1.9209 1.9311 1.9334 1.9534 1.9838 1.9966 2.0049 2.0318 2.0397 2.0412 2.0506 2.0532 2.0743 2.0818 2.1259 2.1397 2.1721 2.2139 2.2262 2.2351 2.2375 2.2477 2.2511 2.2655 2.2820 2.3052 2.3121 2.3166 2.3224 2.3232 2.3322 2.3448 2.3490 2.3507 2.3599 2.3754 2.3846 2.4114 2.4217 2.4278 2.4340 2.4361 2.4421 2.4517 2.5236 2.5521 2.5824 2.7079 2.8391 2.8456 2.9407 3.1120 3.1343 3.2149 3.3732 3.4265 3.6971 4.1342 4.3923 4.6044 4.7643 5.0086 5.4907 5.7570 5.7811 5.8470 6.3248 6.5608 6.6568 6.7591 6.8473 6.9666 7.1293 7.4625 7.5237 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 0.9996 0.9996 0.9996 0.9995 0.9994 0.9993 0.9993 0.9992 0.9992 0.9992 0.9991 0.9990 0.9989 0.9989 0.9988 0.9986 0.9985 0.9980 0.9978 0.9976 0.9975 0.9974 0.9973 0.9970 0.9939 0.9919 0.9890 0.9624 0.8734 0.8661 0.7142 0.3106 0.2651 0.1388 0.0320 0.0190 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): -9.8982 -4.5958 -4.4242 -4.0838 -3.2420 -3.1474 -2.8516 -2.8314 -2.7873 -2.4553 -1.8173 -1.7936 -1.6115 -1.4634 -1.3696 -1.3005 -1.1623 -1.1574 -1.1568 -1.1546 -1.1040 -1.0520 -0.9875 -0.9858 -0.9837 -0.9760 -0.9239 -0.8146 -0.7782 -0.7651 -0.7098 -0.6696 -0.6482 -0.6452 -0.6266 -0.6120 -0.6095 -0.6079 -0.5740 -0.3759 -0.3703 -0.3433 -0.3180 -0.2941 -0.2875 -0.2822 -0.1707 -0.1600 -0.1322 -0.1263 -0.1204 -0.0929 0.0028 0.0229 0.1239 0.1387 0.1502 0.1550 0.1902 0.1970 0.2057 0.2163 0.2792 0.3051 0.3966 0.4124 0.4259 0.4318 0.4339 0.4585 0.4907 0.4940 0.4968 0.5311 0.5456 0.5546 0.5712 0.6084 0.6123 0.6172 0.6223 0.6447 0.7105 0.7215 0.7592 0.7749 0.7839 0.7921 0.8087 0.8199 0.8328 0.8787 0.8875 0.8961 0.9020 0.9439 0.9475 1.0075 1.0192 1.0300 1.0348 1.0407 1.0429 1.0500 1.0895 1.0929 1.1108 1.1171 1.1737 1.2114 1.2337 1.2469 1.2522 1.2608 1.2683 1.2716 1.3248 1.3333 1.3471 1.3559 1.3607 1.3670 1.4005 1.4049 1.4139 1.4226 1.4271 1.4369 1.4732 1.4871 1.5028 1.5209 1.5355 1.5394 1.5461 1.6604 1.6642 1.6672 1.7481 1.7540 1.7803 1.8280 1.8870 1.8969 1.8995 1.9254 1.9306 1.9404 1.9727 1.9735 1.9768 1.9812 2.0107 2.0157 2.0485 2.0615 2.0641 2.0701 2.0780 2.0822 2.0860 2.1018 2.1657 2.2111 2.2403 2.2628 2.2650 2.2789 2.2841 2.2901 2.2947 2.3028 2.3258 2.3295 2.3405 2.3422 2.3572 2.4047 2.4130 2.4243 2.4258 2.4273 2.4312 2.4347 2.4365 2.4435 2.4919 2.5012 2.5104 2.5111 2.5143 2.6349 2.6510 2.8916 3.3497 3.5071 3.6961 3.8547 4.0363 4.0612 4.0648 4.0686 4.2423 4.4889 4.6436 4.6459 4.6904 4.8459 5.2062 5.2691 5.3718 5.4965 5.6174 5.6948 5.8184 5.9745 5.9928 6.2628 7.3647 7.4872 7.5408 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 0.9996 0.9995 0.9995 0.9995 0.9994 0.9994 0.9994 0.9993 0.9991 0.9991 0.9990 0.9990 0.9988 0.9981 0.9980 0.9977 0.9977 0.9976 0.9976 0.9975 0.9974 0.9972 0.9955 0.9951 0.9946 0.9946 0.9944 0.9816 0.9784 0.8033 0.0401 0.0086 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): -9.8987 -5.1389 -4.3092 -3.6439 -3.3664 -2.8740 -2.8105 -2.6656 -2.5824 -2.2560 -1.9979 -1.7604 -1.7363 -1.7306 -1.6469 -1.5964 -1.4617 -1.3349 -1.3086 -1.2788 -1.0386 -0.9536 -0.8758 -0.8629 -0.8563 -0.8462 -0.7674 -0.7113 -0.7069 -0.7042 -0.7031 -0.6844 -0.6803 -0.6651 -0.6234 -0.5356 -0.5342 -0.4543 -0.4534 -0.4351 -0.4242 -0.3554 -0.3505 -0.2740 -0.2476 -0.2469 -0.2035 -0.1803 -0.1751 -0.1596 -0.1415 -0.0298 -0.0292 -0.0115 0.0139 0.0362 0.0545 0.1546 0.1721 0.1755 0.2003 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4.4852 4.5084 4.7173 5.0297 5.5880 5.6590 5.7867 5.8133 6.3492 6.5600 6.6676 6.7974 6.8217 6.9437 7.0872 7.4621 7.4836 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9997 0.9996 0.9996 0.9996 0.9996 0.9995 0.9995 0.9994 0.9992 0.9992 0.9992 0.9992 0.9991 0.9990 0.9989 0.9989 0.9988 0.9987 0.9984 0.9979 0.9977 0.9977 0.9975 0.9974 0.9972 0.9970 0.9938 0.9917 0.9916 0.9415 0.8890 0.8702 0.7444 0.3383 0.2432 0.1334 0.0231 0.0214 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): -9.8982 -4.7214 -4.2547 -3.7911 -3.7231 -3.3162 -2.8988 -2.7823 -2.5616 -2.2761 -1.7864 -1.7826 -1.6502 -1.3669 -1.3599 -1.2305 -1.2174 -1.2127 -1.2012 -1.1979 -1.1851 -1.0603 -1.0107 -0.9944 -0.9755 -0.8545 -0.8440 -0.8163 -0.7829 -0.7711 -0.7605 -0.7411 -0.7060 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2.3523 2.3551 2.3579 2.3596 2.3613 2.3634 2.3814 2.4065 2.4223 2.4270 2.4380 2.4588 2.4707 2.4734 2.5065 2.5273 2.5349 2.6174 2.7807 2.9648 2.9741 3.0565 3.2171 3.2922 3.7755 3.8865 3.9420 4.0941 4.3396 4.4721 4.4882 4.5728 4.6508 4.6588 4.7863 5.1136 5.3262 5.4959 5.6431 5.9198 6.0409 6.1493 6.2945 6.4724 6.6007 6.6513 6.7068 6.9136 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 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1.8462 1.8708 1.8755 1.8853 1.8936 1.9079 1.9161 1.9280 1.9467 1.9614 1.9741 1.9930 2.0017 2.0180 2.0213 2.0660 2.0734 2.0796 2.1308 2.1558 2.1876 2.2002 2.2236 2.2528 2.2671 2.2923 2.2970 2.2981 2.3270 2.3392 2.3477 2.3530 2.3553 2.3569 2.3599 2.3625 2.3645 2.3794 2.4048 2.4238 2.4267 2.4372 2.4598 2.4703 2.4724 2.5003 2.5227 2.5367 2.6263 2.7765 2.9623 2.9718 3.0698 3.2039 3.2961 3.7856 3.8739 3.9329 4.0957 4.3226 4.4516 4.4900 4.6078 4.6465 4.6739 4.7955 5.1550 5.3280 5.5062 5.6614 5.9092 6.0626 6.1395 6.2484 6.4636 6.5920 6.6472 6.6935 6.9538 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 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1.0000 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 0.9996 0.9995 0.9995 0.9994 0.9994 0.9994 0.9994 0.9994 0.9992 0.9990 0.9990 0.9990 0.9989 0.9981 0.9979 0.9977 0.9977 0.9976 0.9976 0.9975 0.9974 0.9972 0.9955 0.9952 0.9946 0.9946 0.9942 0.9816 0.9781 0.8311 0.0279 0.0081 0.0009 0.0004 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): -9.8982 -4.7214 -4.2547 -3.7911 -3.7231 -3.3162 -2.8988 -2.7823 -2.5617 -2.2762 -1.7864 -1.7826 -1.6502 -1.3668 -1.3599 -1.2305 -1.2174 -1.2127 -1.2012 -1.1979 -1.1851 -1.0603 -1.0107 -0.9944 -0.9755 -0.8545 -0.8440 -0.8163 -0.7829 -0.7711 -0.7605 -0.7411 -0.7060 -0.6801 -0.6720 -0.6322 -0.6202 -0.5832 -0.4959 -0.4418 -0.4362 -0.3975 -0.3105 -0.2840 -0.2614 -0.2530 -0.1758 -0.1334 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0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -9.9075 -5.4056 -4.4025 -3.7506 -2.8581 -2.7724 -2.2532 -2.2219 -2.2204 -2.2177 -2.2175 -2.2167 -1.9585 -1.4319 -1.4205 -1.4127 -1.4123 -1.4106 -1.3912 -1.1682 -0.6381 -0.6239 -0.6001 -0.5977 -0.5962 -0.4751 -0.1284 -0.0956 -0.0939 -0.0885 -0.0863 -0.0716 0.0548 0.0573 0.0630 0.0734 0.0739 0.0862 0.0973 0.1040 0.1060 0.1214 0.1241 0.1288 0.1300 0.1329 0.1329 0.1411 0.3634 0.4237 0.4466 0.4467 0.4566 0.4652 0.4704 0.5156 0.5831 0.5905 0.8231 0.8476 0.8667 0.8722 0.8743 0.9202 0.9991 1.0493 1.0495 1.0723 1.0784 1.1469 1.1484 1.1604 1.1605 1.1807 1.2174 1.2542 1.3439 1.3455 1.3594 1.3847 1.4126 1.4412 1.4507 1.4531 1.4590 1.4613 1.4690 1.4714 1.5006 1.5012 1.5178 1.5196 1.5307 1.5339 1.5531 1.5867 1.5965 1.5988 1.6026 1.6094 1.6139 1.6208 1.6229 1.6249 1.6255 1.6293 1.6365 1.6386 1.7145 1.7228 1.7240 1.7766 1.8541 1.8579 1.8630 1.8680 1.8879 1.9993 2.0293 2.0377 2.0438 2.0488 2.0523 2.0646 2.0934 2.1009 2.1022 2.1039 2.1430 2.1736 2.1791 2.3532 2.3621 2.3873 2.3896 2.3987 2.4001 2.4862 2.5111 2.5411 2.5460 2.5473 2.5500 2.5590 2.5614 2.5636 2.7241 2.7267 2.7431 2.7463 2.7487 2.7641 2.7677 2.7826 2.7852 2.7872 2.7931 2.7933 2.8143 2.8328 2.8375 2.8474 2.8487 2.8533 2.8587 2.8841 2.8916 2.9003 2.9064 2.9180 2.9262 2.9386 2.9394 2.9452 2.9571 2.9619 2.9675 2.9692 2.9731 2.9985 3.0013 3.0065 3.0130 3.0151 3.0205 3.0628 3.1026 3.1058 3.1077 3.1083 3.1163 3.1192 3.1669 3.1672 3.2329 3.2421 3.2454 3.2562 3.2581 3.2585 3.5258 3.9323 4.0221 4.0501 4.0564 4.0663 4.7076 5.9023 6.1702 6.2291 6.2424 6.2840 6.6538 7.0630 7.3525 7.6366 8.0512 8.0591 8.2139 8.2892 8.2912 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 0.9982 0.9982 0.9958 0.9946 0.9927 0.9923 0.9922 0.9920 0.9913 0.9911 0.9909 0.9561 0.9551 0.9475 0.9458 0.9446 0.9359 0.9338 0.9239 0.9221 0.9206 0.9162 0.9161 0.8984 0.8803 0.8752 0.8640 0.8625 0.8569 0.8501 0.8148 0.8033 0.7892 0.7788 0.7583 0.7429 0.7184 0.7168 0.7050 0.6796 0.6691 0.6565 0.6526 0.6438 0.5838 0.5768 0.5640 0.5482 0.5429 0.5294 0.4243 0.3311 0.3242 0.3200 0.3186 0.3016 0.2954 0.2065 0.2061 0.1186 0.1093 0.1062 0.0963 0.0947 0.0943 0.0071 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0000 ( 33553 PWs) bands (ev): -9.9069 -5.1806 -4.3135 -3.6658 -3.4052 -2.8706 -2.7729 -2.6591 -2.6043 -2.2091 -1.8750 -1.6714 -1.5923 -1.5606 -1.5205 -1.2926 -1.1473 -1.0489 -1.0278 -1.0050 -0.8076 -0.5967 -0.5762 -0.5317 -0.5104 -0.4441 -0.2878 -0.2839 -0.2472 -0.2276 -0.2220 -0.1881 -0.1242 -0.0895 -0.0839 -0.0268 -0.0152 0.0210 0.0288 0.0709 0.0857 0.1505 0.1593 0.2306 0.2823 0.2905 0.3078 0.3193 0.3744 0.3897 0.4034 0.4502 0.4586 0.5595 0.5867 0.6059 0.6250 0.7136 0.7515 0.7718 0.7953 0.8188 0.8359 0.8671 0.9304 0.9945 1.0192 1.0411 1.0674 1.0713 1.0966 1.1297 1.1741 1.1995 1.2075 1.2480 1.2600 1.2786 1.3303 1.3511 1.3667 1.3853 1.3902 1.4067 1.4118 1.4221 1.4478 1.4546 1.4596 1.4760 1.4885 1.4947 1.5050 1.5080 1.5172 1.5226 1.5373 1.5496 1.5611 1.5753 1.5830 1.5978 1.6066 1.6156 1.6619 1.6715 1.6871 1.6937 1.7002 1.7100 1.7144 1.7308 1.7458 1.7817 1.7931 1.8194 1.8658 1.9348 1.9549 2.0016 2.0299 2.0399 2.0597 2.0792 2.0912 2.1162 2.1275 2.2008 2.2147 2.2309 2.2563 2.2872 2.3083 2.3158 2.3349 2.3650 2.4014 2.4028 2.4166 2.4409 2.4469 2.4818 2.5005 2.5024 2.5403 2.5484 2.5604 2.5860 2.5980 2.6054 2.6451 2.6573 2.6771 2.6843 2.7216 2.7533 2.7606 2.7678 2.7815 2.8109 2.8266 2.8619 2.8761 2.8878 2.9025 2.9155 2.9234 2.9412 2.9463 2.9677 2.9937 2.9981 3.0009 3.0086 3.0521 3.0771 3.1025 3.1053 3.1091 3.1367 3.1425 3.1590 3.1692 3.1781 3.1852 3.2040 3.2126 3.2202 3.2605 3.2692 3.2827 3.2960 3.2990 3.3627 3.4490 3.4763 3.4785 3.6357 3.6785 3.7086 3.8238 3.8825 4.0699 4.3675 4.6797 4.8554 4.9725 5.2825 5.7595 6.0699 6.1115 6.1514 6.5629 6.8192 6.8719 6.9324 6.9969 7.0587 7.2622 7.5473 7.7066 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 0.9971 0.9960 0.9951 0.9950 0.9928 0.9921 0.9912 0.9886 0.9872 0.9862 0.9796 0.9770 0.9721 0.9701 0.9572 0.9421 0.9380 0.9337 0.9247 0.9015 0.8867 0.8460 0.8266 0.8093 0.7855 0.7627 0.7482 0.7133 0.7027 0.6561 0.5954 0.5848 0.5779 0.5590 0.4508 0.3897 0.3314 0.3253 0.3168 0.2604 0.2493 0.2198 0.2028 0.1888 0.1782 0.1523 0.1415 0.1325 0.0926 0.0855 0.0756 0.0668 0.0650 0.0354 0.0153 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): -9.9064 -4.6259 -4.4650 -4.0956 -3.2647 -3.1659 -2.8581 -2.8361 -2.7896 -2.4373 -1.7606 -1.7313 -1.5214 -1.2525 -0.9965 -0.9532 -0.8439 -0.8371 -0.8362 -0.8337 -0.7107 -0.6882 -0.6480 -0.6395 -0.6361 -0.6241 -0.5469 -0.4960 -0.4048 -0.3560 -0.3120 -0.2656 -0.2627 -0.2572 -0.2171 -0.0091 0.0090 0.0122 0.0137 0.1182 0.1464 0.1561 0.1840 0.1939 0.2010 0.2140 0.3972 0.4406 0.4680 0.4755 0.4817 0.4862 0.6199 0.6350 0.6409 0.6485 0.6631 0.6682 0.6716 0.6950 0.7309 0.7604 0.8558 0.8975 0.9876 0.9917 0.9969 0.9992 1.0054 1.0399 1.0581 1.1049 1.1093 1.1138 1.1254 1.1392 1.1512 1.1869 1.1990 1.2077 1.2142 1.2329 1.3139 1.3353 1.3525 1.3609 1.3821 1.3977 1.4165 1.4346 1.4483 1.4641 1.4671 1.4737 1.4849 1.5641 1.5913 1.5997 1.6143 1.6224 1.6881 1.7078 1.7111 1.7207 1.7223 1.7269 1.7369 1.7578 1.7700 1.7843 1.7854 1.7963 1.8081 1.8150 1.8867 1.9063 1.9164 1.9214 1.9284 1.9395 1.9430 1.9762 1.9996 2.0187 2.0552 2.0675 2.0920 2.0977 2.1010 2.1147 2.1273 2.1336 2.1380 2.1577 2.1974 2.2763 2.3041 2.3165 2.3613 2.3773 2.4148 2.4667 2.4753 2.4897 2.5172 2.5530 2.5567 2.5695 2.5896 2.6018 2.6573 2.6694 2.6838 2.6870 2.7069 2.7604 2.7753 2.7876 2.7925 2.8020 2.8217 2.8358 2.8425 2.8944 2.9078 2.9459 2.9467 2.9614 3.0116 3.0238 3.0248 3.0318 3.0408 3.0452 3.0538 3.0644 3.0715 3.1293 3.1408 3.1683 3.1855 3.2013 3.2070 3.2114 3.2155 3.2228 3.3076 3.3331 3.3485 3.3589 3.3637 3.4093 3.4590 3.4865 3.8338 3.8996 3.9855 4.2221 4.5281 4.5422 4.5675 4.5725 4.6093 4.8601 5.0198 5.0313 5.0567 5.1005 5.4423 5.4774 5.6241 5.7317 5.7589 5.9365 6.0451 6.1917 6.2169 6.4593 7.5083 7.5948 7.6885 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 0.9962 0.9956 0.9942 0.9918 0.9915 0.9903 0.9882 0.9867 0.9770 0.9741 0.9703 0.9693 0.9628 0.9381 0.9289 0.9204 0.9167 0.9091 0.8915 0.8770 0.8696 0.7988 0.7764 0.7036 0.7019 0.6701 0.5515 0.5213 0.5188 0.5012 0.4788 0.4679 0.4465 0.4205 0.4032 0.2749 0.2526 0.2043 0.1777 0.1558 0.1485 0.1429 0.1380 0.1296 0.0599 0.0471 0.0406 0.0368 0.0351 0.0225 0.0138 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): -9.9069 -5.1814 -4.3207 -3.6647 -3.3829 -2.8758 -2.8066 -2.6534 -2.5637 -2.2257 -1.9160 -1.6695 -1.5816 -1.5584 -1.4825 -1.3003 -1.1476 -1.0434 -1.0247 -1.0070 -0.8369 -0.5893 -0.5796 -0.5382 -0.5069 -0.4321 -0.2874 -0.2846 -0.2455 -0.2278 -0.2223 -0.1931 -0.1322 -0.0901 -0.0860 -0.0179 -0.0176 0.0160 0.0268 0.0736 0.0943 0.1507 0.1539 0.2603 0.2827 0.2845 0.3095 0.3139 0.3761 0.3840 0.3970 0.4535 0.4695 0.5608 0.5675 0.6026 0.6136 0.7225 0.7436 0.7684 0.7964 0.8195 0.8464 0.8737 0.9399 0.9921 1.0280 1.0326 1.0658 1.0681 1.0930 1.1344 1.1732 1.2004 1.2061 1.2526 1.2609 1.2801 1.3200 1.3383 1.3627 1.3832 1.3959 1.4022 1.4254 1.4436 1.4440 1.4609 1.4613 1.4777 1.4791 1.5027 1.5064 1.5137 1.5184 1.5250 1.5354 1.5464 1.5518 1.5747 1.5764 1.5975 1.6102 1.6112 1.6555 1.6758 1.6837 1.6986 1.7023 1.7138 1.7145 1.7303 1.7471 1.7792 1.7916 1.8213 1.8419 1.9238 1.9666 2.0100 2.0177 2.0336 2.0638 2.0762 2.0907 2.1125 2.1300 2.1838 2.2133 2.2434 2.2519 2.2946 2.3103 2.3164 2.3344 2.3478 2.3998 2.4088 2.4157 2.4451 2.4491 2.4909 2.5006 2.5024 2.5474 2.5557 2.5627 2.5907 2.6041 2.6062 2.6481 2.6615 2.6685 2.6867 2.7360 2.7524 2.7552 2.7737 2.7757 2.8184 2.8232 2.8500 2.8832 2.8910 2.9052 2.9121 2.9213 2.9382 2.9543 2.9622 2.9924 2.9981 3.0023 3.0160 3.0477 3.0791 3.1026 3.1077 3.1080 3.1321 3.1472 3.1535 3.1702 3.1829 3.1845 3.2078 3.2185 3.2281 3.2623 3.2633 3.2800 3.2968 3.2985 3.3622 3.4370 3.4673 3.4789 3.6233 3.6900 3.7117 3.8248 3.8989 4.0635 4.3414 4.7690 4.7899 4.9068 5.3095 5.8502 5.9190 6.1383 6.1480 6.5946 6.8233 6.8605 6.9722 6.9736 7.0470 7.2234 7.5473 7.6509 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 0.9980 0.9979 0.9972 0.9971 0.9956 0.9951 0.9950 0.9922 0.9916 0.9910 0.9881 0.9864 0.9861 0.9790 0.9761 0.9744 0.9694 0.9509 0.9426 0.9411 0.9300 0.9286 0.8946 0.8900 0.8610 0.8163 0.8043 0.7809 0.7689 0.7521 0.7193 0.6857 0.6684 0.5985 0.5846 0.5745 0.5407 0.4617 0.3851 0.3312 0.3200 0.3194 0.2693 0.2406 0.2293 0.2012 0.1815 0.1791 0.1474 0.1344 0.1237 0.0911 0.0903 0.0775 0.0663 0.0653 0.0356 0.0172 0.0127 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): -9.9063 -4.7588 -4.2675 -3.8241 -3.7505 -3.3374 -2.9034 -2.7869 -2.5661 -2.2513 -1.7008 -1.6967 -1.5480 -1.0634 -1.0119 -0.9892 -0.9628 -0.9589 -0.9082 -0.8718 -0.8654 -0.7766 -0.7490 -0.6105 -0.5682 -0.4559 -0.4199 -0.3947 -0.3529 -0.3477 -0.3195 -0.2909 -0.2404 -0.2268 -0.2178 -0.1490 -0.1319 -0.1075 -0.0576 0.0538 0.1629 0.1817 0.2279 0.2537 0.2699 0.2823 0.3705 0.4002 0.4158 0.4946 0.5413 0.5575 0.5789 0.6151 0.6357 0.6508 0.6811 0.6984 0.7738 0.7994 0.8117 0.8211 0.8299 0.8479 0.8755 0.9326 0.9750 0.9925 1.0162 1.0298 1.0724 1.1021 1.1585 1.1736 1.1857 1.1924 1.2152 1.2244 1.2372 1.2510 1.2564 1.2631 1.2804 1.3127 1.3273 1.3471 1.3687 1.3782 1.3930 1.3958 1.4144 1.4277 1.4463 1.4694 1.4974 1.5121 1.5339 1.5391 1.5537 1.5830 1.5918 1.6067 1.6228 1.6443 1.6525 1.6540 1.7005 1.7265 1.7302 1.7434 1.7495 1.7599 1.7725 1.8695 1.8918 1.9087 1.9716 1.9807 1.9906 2.0035 2.0187 2.0503 2.0569 2.0718 2.0863 2.0940 2.1016 2.1088 2.1127 2.1501 2.1747 2.2002 2.2168 2.2515 2.2982 2.3206 2.3875 2.3911 2.4110 2.4214 2.4328 2.4380 2.4610 2.4689 2.4889 2.4962 2.5121 2.5402 2.5842 2.5918 2.6014 2.6156 2.6201 2.6433 2.6531 2.6670 2.6722 2.6895 2.7009 2.7282 2.7640 2.7861 2.8463 2.8641 2.9479 2.9569 2.9777 2.9966 3.0199 3.0557 3.0762 3.0878 3.1040 3.1135 3.1210 3.1243 3.1305 3.1353 3.1536 3.1683 3.1764 3.2089 3.2341 3.2440 3.2536 3.2651 3.2846 3.3047 3.3505 3.3572 3.3719 3.3944 3.6079 3.6237 3.6389 3.7766 3.8228 4.1490 4.2485 4.3096 4.6213 4.7085 4.8209 4.8386 4.9081 4.9760 5.0104 5.0801 5.3457 5.5866 5.6967 5.7854 6.1752 6.2920 6.3462 6.4902 6.7079 6.8071 6.8433 6.9180 7.1103 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 0.9994 0.9992 0.9984 0.9984 0.9980 0.9978 0.9975 0.9974 0.9967 0.9964 0.9957 0.9953 0.9945 0.9928 0.9888 0.9879 0.9867 0.9847 0.9840 0.9800 0.9780 0.9747 0.9734 0.9686 0.9649 0.9544 0.9360 0.9214 0.8653 0.8431 0.6993 0.6801 0.6331 0.5882 0.5310 0.4418 0.3920 0.3648 0.3280 0.3074 0.2917 0.2849 0.2725 0.2632 0.2292 0.2043 0.1914 0.1460 0.1173 0.1074 0.0986 0.0888 0.0743 0.0616 0.0398 0.0374 0.0324 0.0261 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): -9.9064 -4.7551 -4.2669 -3.8263 -3.7391 -3.3703 -2.9105 -2.7553 -2.5691 -2.2541 -1.7011 -1.6977 -1.5418 -1.0596 -1.0085 -0.9953 -0.9702 -0.9576 -0.9179 -0.8681 -0.8658 -0.7815 -0.7391 -0.6105 -0.5801 -0.4371 -0.4082 -0.3814 -0.3714 -0.3488 -0.3217 -0.2897 -0.2367 -0.2279 -0.2120 -0.1492 -0.1465 -0.0944 -0.0456 0.0160 0.1785 0.1818 0.2261 0.2473 0.2638 0.2762 0.3718 0.4018 0.4287 0.5205 0.5363 0.5432 0.5793 0.6189 0.6343 0.6530 0.6725 0.7020 0.7746 0.7935 0.8071 0.8218 0.8353 0.8419 0.8728 0.9230 0.9706 1.0016 1.0106 1.0282 1.0738 1.0994 1.1640 1.1741 1.1816 1.2034 1.2093 1.2186 1.2514 1.2521 1.2564 1.2725 1.2817 1.3172 1.3260 1.3388 1.3689 1.3817 1.3878 1.3925 1.4124 1.4237 1.4468 1.4710 1.4946 1.5059 1.5311 1.5482 1.5491 1.5804 1.6002 1.6054 1.6215 1.6431 1.6518 1.6551 1.7200 1.7250 1.7360 1.7433 1.7510 1.7589 1.7851 1.8758 1.8904 1.9017 1.9715 1.9869 1.9923 2.0035 2.0159 2.0472 2.0579 2.0674 2.0863 2.0902 2.1014 2.1075 2.1105 2.1542 2.1758 2.2007 2.2190 2.2569 2.2844 2.3157 2.3782 2.3924 2.4096 2.4154 2.4343 2.4491 2.4593 2.4664 2.4771 2.5047 2.5091 2.5497 2.5694 2.5932 2.6003 2.6153 2.6224 2.6321 2.6601 2.6694 2.6748 2.6870 2.6990 2.7256 2.7668 2.7857 2.8423 2.8632 2.9464 2.9563 2.9745 3.0045 3.0125 3.0534 3.0794 3.0866 3.0996 3.1119 3.1209 3.1264 3.1306 3.1372 3.1533 3.1695 3.1768 3.2032 3.2338 3.2401 3.2596 3.2693 3.2787 3.3026 3.3576 3.3678 3.3688 3.3908 3.5972 3.6290 3.6566 3.7688 3.8217 4.1568 4.2409 4.2992 4.6180 4.6989 4.7981 4.8450 4.9385 4.9678 5.0176 5.1101 5.3894 5.5861 5.6913 5.8013 6.1748 6.3079 6.3422 6.4470 6.6977 6.7988 6.8403 6.9013 7.1513 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 0.9998 0.9998 0.9998 0.9997 0.9996 0.9994 0.9992 0.9986 0.9983 0.9980 0.9979 0.9975 0.9971 0.9968 0.9965 0.9961 0.9949 0.9947 0.9920 0.9903 0.9878 0.9869 0.9848 0.9837 0.9820 0.9764 0.9741 0.9727 0.9693 0.9655 0.9555 0.9343 0.9217 0.8699 0.8444 0.7025 0.6814 0.6407 0.5690 0.5494 0.4475 0.3843 0.3674 0.3377 0.3108 0.2920 0.2808 0.2723 0.2595 0.2297 0.2023 0.1908 0.1533 0.1177 0.1113 0.0934 0.0855 0.0785 0.0628 0.0372 0.0337 0.0334 0.0270 0.0035 0.0026 0.0019 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 = 0.2500-0.1443 0.0000 ( 33553 PWs) bands (ev): -9.9069 -5.1806 -4.3135 -3.6658 -3.4052 -2.8706 -2.7728 -2.6592 -2.6043 -2.2091 -1.8750 -1.6714 -1.5923 -1.5606 -1.5205 -1.2926 -1.1473 -1.0489 -1.0278 -1.0050 -0.8075 -0.5967 -0.5762 -0.5317 -0.5104 -0.4441 -0.2878 -0.2839 -0.2472 -0.2276 -0.2220 -0.1881 -0.1242 -0.0895 -0.0839 -0.0268 -0.0152 0.0210 0.0288 0.0709 0.0857 0.1505 0.1593 0.2306 0.2823 0.2905 0.3078 0.3193 0.3744 0.3897 0.4034 0.4502 0.4586 0.5596 0.5867 0.6059 0.6250 0.7136 0.7515 0.7718 0.7953 0.8188 0.8359 0.8671 0.9304 0.9945 1.0192 1.0411 1.0674 1.0713 1.0966 1.1297 1.1741 1.1995 1.2075 1.2480 1.2600 1.2786 1.3303 1.3511 1.3667 1.3853 1.3902 1.4067 1.4118 1.4221 1.4478 1.4546 1.4596 1.4760 1.4885 1.4946 1.5050 1.5080 1.5172 1.5226 1.5373 1.5496 1.5611 1.5753 1.5830 1.5978 1.6066 1.6156 1.6619 1.6715 1.6871 1.6937 1.7002 1.7100 1.7144 1.7308 1.7458 1.7817 1.7931 1.8194 1.8657 1.9348 1.9549 2.0016 2.0299 2.0399 2.0597 2.0792 2.0912 2.1162 2.1275 2.2008 2.2147 2.2309 2.2563 2.2872 2.3083 2.3158 2.3349 2.3650 2.4014 2.4028 2.4166 2.4409 2.4469 2.4818 2.5005 2.5024 2.5403 2.5484 2.5604 2.5860 2.5981 2.6053 2.6451 2.6573 2.6771 2.6843 2.7216 2.7533 2.7606 2.7678 2.7815 2.8109 2.8266 2.8619 2.8761 2.8878 2.9025 2.9155 2.9234 2.9412 2.9463 2.9677 2.9937 2.9981 3.0009 3.0086 3.0521 3.0771 3.1025 3.1053 3.1091 3.1367 3.1425 3.1590 3.1692 3.1781 3.1852 3.2040 3.2126 3.2202 3.2605 3.2692 3.2827 3.2960 3.2990 3.3627 3.4490 3.4763 3.4785 3.6357 3.6785 3.7086 3.8238 3.8825 4.0699 4.3675 4.6798 4.8554 4.9725 5.2825 5.7596 6.0699 6.1114 6.1514 6.5629 6.8192 6.8719 6.9324 6.9969 7.0587 7.2621 7.5473 7.7068 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 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0.9380 0.9337 0.9247 0.9015 0.8867 0.8460 0.8266 0.8093 0.7855 0.7627 0.7482 0.7133 0.7027 0.6561 0.5954 0.5848 0.5779 0.5590 0.4508 0.3897 0.3314 0.3253 0.3168 0.2604 0.2493 0.2198 0.2028 0.1888 0.1782 0.1523 0.1415 0.1325 0.0926 0.0855 0.0756 0.0668 0.0650 0.0354 0.0153 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 =-0.5000-0.2887 0.0000 ( 33478 PWs) bands (ev): -9.9062 -4.6355 -4.4657 -4.0974 -3.2700 -3.0529 -2.9174 -2.8745 -2.7738 -2.4661 -1.7572 -1.7047 -1.5171 -1.2681 -1.0117 -0.9532 -0.8419 -0.8402 -0.8348 -0.8297 -0.7117 -0.6863 -0.6445 -0.6435 -0.6340 -0.6275 -0.5424 -0.4655 -0.4487 -0.3821 -0.2876 -0.2669 -0.2575 -0.2495 -0.2173 -0.0277 0.0069 0.0122 0.0134 0.1408 0.1436 0.1714 0.1879 0.1974 0.1985 0.2476 0.3461 0.4310 0.4687 0.4706 0.4852 0.4894 0.6132 0.6263 0.6513 0.6569 0.6612 0.6685 0.6709 0.6902 0.7441 0.7636 0.8660 0.8847 0.9743 0.9940 0.9968 1.0019 1.0106 1.0337 1.0404 1.0992 1.1077 1.1172 1.1193 1.1380 1.1483 1.2064 1.2079 1.2106 1.2159 1.2450 1.3285 1.3324 1.3463 1.3542 1.3837 1.3915 1.4247 1.4366 1.4571 1.4663 1.4705 1.4747 1.4858 1.5779 1.5911 1.6015 1.6174 1.6267 1.6566 1.7058 1.7105 1.7117 1.7207 1.7287 1.7342 1.7610 1.7658 1.7863 1.7877 1.7955 1.7996 1.8192 1.8840 1.9064 1.9144 1.9207 1.9311 1.9314 1.9403 1.9670 1.9991 2.0340 2.0595 2.0601 2.0842 2.0922 2.1092 2.1128 2.1219 2.1310 2.1433 2.1634 2.1991 2.2559 2.3027 2.3197 2.3673 2.3794 2.4144 2.4720 2.4844 2.4914 2.5275 2.5488 2.5551 2.5685 2.6002 2.6067 2.6654 2.6664 2.6807 2.6868 2.7090 2.7701 2.7726 2.7811 2.7960 2.7978 2.8188 2.8413 2.8496 2.9091 2.9175 2.9384 2.9400 2.9699 2.9954 3.0189 3.0246 3.0319 3.0364 3.0538 3.0539 3.0679 3.0700 3.1252 3.1470 3.1783 3.1878 3.1933 3.2023 3.2131 3.2176 3.2225 3.3076 3.3331 3.3519 3.3583 3.3590 3.4099 3.4595 3.4617 3.8957 3.8996 3.9997 4.1969 4.4922 4.5342 4.5658 4.5758 4.6011 4.8338 5.0149 5.0390 5.0578 5.1033 5.4292 5.5156 5.5610 5.7404 5.7535 5.8767 6.0880 6.1842 6.2237 6.4829 7.3466 7.6128 7.7707 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 0.9996 0.9993 0.9992 0.9987 0.9985 0.9979 0.9963 0.9958 0.9955 0.9936 0.9921 0.9916 0.9904 0.9869 0.9860 0.9751 0.9749 0.9711 0.9694 0.9620 0.9323 0.9307 0.9250 0.9139 0.9126 0.8943 0.8710 0.8615 0.7742 0.7591 0.7190 0.7156 0.6511 0.5913 0.5334 0.5192 0.5009 0.4897 0.4464 0.4462 0.4120 0.4068 0.2832 0.2411 0.1884 0.1744 0.1665 0.1545 0.1408 0.1356 0.1299 0.0599 0.0471 0.0393 0.0370 0.0367 0.0224 0.0138 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): -9.9063 -4.7588 -4.2675 -3.8241 -3.7505 -3.3374 -2.9035 -2.7868 -2.5661 -2.2513 -1.7008 -1.6967 -1.5480 -1.0634 -1.0119 -0.9892 -0.9628 -0.9589 -0.9082 -0.8718 -0.8654 -0.7766 -0.7490 -0.6105 -0.5682 -0.4559 -0.4199 -0.3947 -0.3529 -0.3477 -0.3195 -0.2909 -0.2404 -0.2268 -0.2178 -0.1490 -0.1319 -0.1075 -0.0576 0.0538 0.1629 0.1817 0.2279 0.2537 0.2699 0.2823 0.3705 0.4003 0.4158 0.4947 0.5413 0.5575 0.5789 0.6151 0.6357 0.6508 0.6811 0.6984 0.7738 0.7994 0.8117 0.8211 0.8299 0.8479 0.8755 0.9326 0.9750 0.9925 1.0162 1.0298 1.0724 1.1021 1.1585 1.1736 1.1857 1.1924 1.2152 1.2244 1.2372 1.2510 1.2564 1.2631 1.2804 1.3127 1.3273 1.3471 1.3687 1.3782 1.3930 1.3958 1.4144 1.4277 1.4463 1.4694 1.4974 1.5122 1.5339 1.5391 1.5537 1.5830 1.5918 1.6067 1.6228 1.6443 1.6525 1.6540 1.7005 1.7265 1.7302 1.7434 1.7495 1.7599 1.7725 1.8695 1.8918 1.9087 1.9716 1.9807 1.9906 2.0035 2.0187 2.0503 2.0568 2.0718 2.0863 2.0940 2.1016 2.1088 2.1127 2.1501 2.1747 2.2002 2.2168 2.2515 2.2982 2.3206 2.3875 2.3911 2.4110 2.4214 2.4328 2.4380 2.4610 2.4689 2.4889 2.4962 2.5121 2.5402 2.5842 2.5917 2.6014 2.6156 2.6201 2.6433 2.6531 2.6670 2.6722 2.6895 2.7009 2.7282 2.7640 2.7861 2.8463 2.8641 2.9479 2.9569 2.9777 2.9967 3.0199 3.0557 3.0762 3.0878 3.1040 3.1135 3.1210 3.1243 3.1305 3.1353 3.1536 3.1683 3.1764 3.2089 3.2341 3.2440 3.2536 3.2651 3.2846 3.3047 3.3505 3.3572 3.3719 3.3944 3.6079 3.6237 3.6389 3.7766 3.8228 4.1490 4.2485 4.3096 4.6213 4.7085 4.8209 4.8386 4.9081 4.9760 5.0104 5.0801 5.3457 5.5866 5.6967 5.7854 6.1752 6.2920 6.3461 6.4901 6.7079 6.8071 6.8433 6.9180 7.1103 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 0.9994 0.9992 0.9984 0.9984 0.9980 0.9978 0.9975 0.9974 0.9967 0.9964 0.9957 0.9953 0.9945 0.9928 0.9888 0.9879 0.9867 0.9847 0.9840 0.9800 0.9780 0.9747 0.9734 0.9686 0.9649 0.9544 0.9360 0.9214 0.8653 0.8431 0.6993 0.6802 0.6331 0.5882 0.5310 0.4418 0.3920 0.3648 0.3280 0.3074 0.2917 0.2849 0.2726 0.2632 0.2292 0.2043 0.1914 0.1460 0.1173 0.1074 0.0986 0.0888 0.0743 0.0616 0.0398 0.0374 0.0324 0.0261 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): -9.9064 -4.6259 -4.4650 -4.0956 -3.2647 -3.1661 -2.8581 -2.8360 -2.7896 -2.4373 -1.7607 -1.7313 -1.5214 -1.2525 -0.9965 -0.9532 -0.8439 -0.8371 -0.8362 -0.8337 -0.7107 -0.6882 -0.6480 -0.6395 -0.6361 -0.6241 -0.5469 -0.4960 -0.4048 -0.3560 -0.3120 -0.2656 -0.2628 -0.2572 -0.2171 -0.0091 0.0090 0.0122 0.0137 0.1182 0.1464 0.1561 0.1840 0.1939 0.2010 0.2140 0.3972 0.4406 0.4680 0.4754 0.4817 0.4862 0.6199 0.6350 0.6410 0.6485 0.6631 0.6682 0.6716 0.6950 0.7309 0.7604 0.8558 0.8975 0.9876 0.9917 0.9969 0.9992 1.0054 1.0399 1.0581 1.1049 1.1093 1.1138 1.1254 1.1392 1.1512 1.1869 1.1990 1.2077 1.2142 1.2329 1.3138 1.3354 1.3525 1.3609 1.3821 1.3977 1.4165 1.4346 1.4483 1.4641 1.4671 1.4737 1.4849 1.5641 1.5913 1.5997 1.6143 1.6224 1.6881 1.7078 1.7111 1.7207 1.7223 1.7269 1.7369 1.7578 1.7700 1.7843 1.7854 1.7963 1.8081 1.8150 1.8866 1.9063 1.9164 1.9214 1.9284 1.9395 1.9429 1.9762 1.9996 2.0187 2.0552 2.0675 2.0920 2.0977 2.1010 2.1147 2.1273 2.1336 2.1380 2.1577 2.1974 2.2763 2.3041 2.3165 2.3613 2.3773 2.4148 2.4667 2.4753 2.4897 2.5172 2.5530 2.5567 2.5695 2.5896 2.6018 2.6573 2.6694 2.6838 2.6870 2.7069 2.7605 2.7752 2.7876 2.7925 2.8020 2.8217 2.8358 2.8425 2.8944 2.9078 2.9459 2.9467 2.9614 3.0116 3.0238 3.0248 3.0318 3.0408 3.0452 3.0538 3.0644 3.0715 3.1293 3.1408 3.1683 3.1855 3.2013 3.2070 3.2114 3.2155 3.2228 3.3076 3.3331 3.3485 3.3589 3.3637 3.4093 3.4590 3.4865 3.8337 3.8996 3.9855 4.2221 4.5281 4.5422 4.5675 4.5725 4.6093 4.8602 5.0198 5.0313 5.0567 5.1004 5.4422 5.4774 5.6241 5.7317 5.7589 5.9366 6.0450 6.1917 6.2168 6.4593 7.5082 7.5948 7.6885 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 0.9962 0.9956 0.9942 0.9918 0.9915 0.9903 0.9882 0.9867 0.9770 0.9741 0.9703 0.9693 0.9628 0.9381 0.9289 0.9204 0.9167 0.9091 0.8915 0.8770 0.8696 0.7988 0.7764 0.7036 0.7019 0.6701 0.5515 0.5213 0.5188 0.5012 0.4788 0.4679 0.4465 0.4205 0.4032 0.2749 0.2526 0.2043 0.1777 0.1558 0.1485 0.1429 0.1380 0.1296 0.0599 0.0471 0.0406 0.0368 0.0351 0.0225 0.0138 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 3.0323 ev ! total energy = -6777.79706978 Ry Harris-Foulkes estimate = -6777.79706978 Ry estimated scf accuracy < 6.7E-09 Ry total all-electron energy = -109647.662547 Ry The total energy is the sum of the following terms: one-electron contribution = -19085.97173713 Ry hartree contribution = 9952.39627800 Ry xc contribution = -1522.53027094 Ry ewald contribution = 7002.15689894 Ry one-center paw contrib. = -3123.69052723 Ry -> PAW hartree energy AE = 243.19436473 Ry -> PAW hartree energy PS = -242.15236661 Ry -> PAW xc energy AE = -389.34630815 Ry -> PAW xc energy PS = 128.54672702 Ry -> total E_H with PAW = 9953.43827612 Ry -> total E_XC with PAW = -1783.32985207 Ry smearing contrib. (-TS) = -0.15771142 Ry total magnetization = 22.85 Bohr mag/cell absolute magnetization = 26.28 Bohr mag/cell convergence has been achieved in 41 iterations negative rho (up, down): 8.373E-04 6.351E-04 ----------------------------------------------- Non-local corr. energy = 19.52896667 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = -0.00562559 -0.00896028 -0.00168546 atom 2 type 1 force = -0.01057101 -0.00039083 -0.00168513 atom 3 type 1 force = -0.00052987 -0.00030584 -0.00048796 atom 4 type 1 force = 0.00757240 -0.00839985 -0.00684450 atom 5 type 1 force = 0.00341921 0.00197318 0.03936987 atom 6 type 1 force = -0.00348913 0.01075674 -0.00684099 atom 7 type 1 force = -0.00243494 -0.00140636 0.00007922 atom 8 type 1 force = 0.00802378 0.00021613 -0.00699966 atom 9 type 1 force = 0.00419891 0.00684080 -0.00700201 atom 10 type 1 force = 0.00102752 -0.00047215 -0.00681464 atom 11 type 1 force = 0.00010662 0.00112615 -0.00681454 atom 12 type 1 force = -0.00003082 -0.00001656 0.00062291 atom 13 type 1 force = -0.00073542 0.00052932 -0.00030484 atom 14 type 1 force = -0.00258369 -0.00149068 0.00062495 atom 15 type 1 force = 0.00009247 -0.00090168 -0.00030765 atom 16 type 1 force = 0.00032449 0.00018551 -0.00292166 atom 17 type 1 force = 0.00050888 -0.00029176 0.00065467 atom 18 type 1 force = 0.00000064 0.00058721 0.00065290 atom 19 type 1 force = -0.00002190 0.00017740 0.00101580 atom 20 type 1 force = 0.00014423 -0.00010454 0.00101495 atom 21 type 1 force = 0.00030297 0.00017246 0.00002081 atom 22 type 1 force = -0.00028651 -0.00019527 0.00005751 atom 23 type 1 force = 0.00109965 0.00063837 -0.00096378 atom 24 type 1 force = -0.00031181 -0.00015382 0.00005577 atom 25 type 1 force = 0.00031542 0.00018136 0.00144271 atom 26 type 1 force = -0.00128888 0.00069215 -0.00030901 atom 27 type 1 force = -0.00004755 -0.00146276 -0.00030913 atom 28 type 1 force = 0.00007920 0.00013185 0.00060667 atom 29 type 1 force = 0.00015731 0.00000161 0.00060613 atom 30 type 1 force = 0.00008881 0.00005446 0.00034498 atom 31 type 1 force = -0.00010062 -0.00002950 0.00062850 atom 32 type 1 force = -0.00008152 -0.00004606 0.00080334 atom 33 type 1 force = -0.00007243 -0.00007147 0.00062943 atom 34 type 1 force = 0.00003724 0.00001762 0.00080092 atom 35 type 1 force = -0.00003235 0.00007932 0.00090103 atom 36 type 1 force = 0.00005177 -0.00006418 0.00090241 atom 37 type 2 force = 0.00202360 0.00116871 0.00180917 atom 38 type 3 force = -0.00317236 -0.00183685 0.00053876 atom 39 type 3 force = 0.00247299 -0.00177476 -0.00143587 atom 40 type 3 force = -0.00030862 0.00303087 -0.00143195 atom 41 type 3 force = -0.00032311 -0.00018601 -0.00102465 The non-local contrib. to forces atom 1 type 1 force = 0.02273531 0.05218604 0.11808379 atom 2 type 1 force = 0.05655833 -0.00641378 0.11809982 atom 3 type 1 force = 0.00153586 0.00088525 0.07881633 atom 4 type 1 force = -0.01683501 0.01869101 0.11454507 atom 5 type 1 force = -0.06212374 -0.03586894 0.09964756 atom 6 type 1 force = 0.00776731 -0.02390134 0.11451241 atom 7 type 1 force = -0.00172123 -0.00099309 0.08016303 atom 8 type 1 force = -0.02091850 -0.00052205 0.11328426 atom 9 type 1 force = -0.01092557 -0.01787500 0.11330828 atom 10 type 1 force = 0.00233701 -0.01257525 -0.01016729 atom 11 type 1 force = -0.00972111 0.00831175 -0.01016684 atom 12 type 1 force = 0.00148356 0.00085663 0.00427035 atom 13 type 1 force = -0.00089048 0.00005681 0.00266986 atom 14 type 1 force = 0.00969902 0.00559894 -0.01084160 atom 15 type 1 force = -0.00039550 -0.00079904 0.00266784 atom 16 type 1 force = -0.00141544 -0.00081892 -0.00250088 atom 17 type 1 force = 0.00029203 -0.00143969 0.00189957 atom 18 type 1 force = -0.00110129 0.00097499 0.00189762 atom 19 type 1 force = -0.00125335 -0.00049221 -0.00033794 atom 20 type 1 force = -0.00105098 -0.00083617 -0.00033840 atom 21 type 1 force = -0.00000178 -0.00000327 -0.00240973 atom 22 type 1 force = 0.00010844 -0.00012975 -0.00238495 atom 23 type 1 force = 0.00021791 0.00012945 -0.00401198 atom 24 type 1 force = -0.00005762 0.00015544 -0.00238664 atom 25 type 1 force = 0.00110186 0.00063510 0.00065805 atom 26 type 1 force = 0.00041837 -0.00013573 -0.00270515 atom 27 type 1 force = 0.00008919 0.00042991 -0.00270545 atom 28 type 1 force = -0.00001562 0.00016200 -0.08850839 atom 29 type 1 force = 0.00013638 -0.00009546 -0.08850849 atom 30 type 1 force = 0.00094704 0.00054997 -0.08831971 atom 31 type 1 force = -0.00048209 -0.00008263 -0.08855960 atom 32 type 1 force = 0.00108295 0.00062573 -0.08535815 atom 33 type 1 force = -0.00030983 -0.00037498 -0.08855901 atom 34 type 1 force = 0.00047013 0.00026719 -0.08692461 atom 35 type 1 force = -0.00110901 -0.00001577 -0.08830238 atom 36 type 1 force = -0.00056826 -0.00094844 -0.08830095 atom 37 type 2 force = -0.04409696 -0.02537131 -0.20116831 atom 38 type 3 force = -0.06779308 -0.03923842 -0.00493303 atom 39 type 3 force = 0.05863283 -0.04199724 -0.03377101 atom 40 type 3 force = -0.00721642 0.07178531 -0.03372034 atom 41 type 3 force = 0.01127699 0.00650952 -0.01466966 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 = 0.82705883 2.32367224 -105.57965612 atom 2 type 1 force = 2.42563019 -0.44579141 -105.57992855 atom 3 type 1 force = 0.05339831 0.03097104 -107.15375467 atom 4 type 1 force = -1.02091022 1.33500127 -106.24941994 atom 5 type 1 force = -1.36757143 -0.79006140 -100.72865384 atom 6 type 1 force = 0.64561789 -1.55126663 -106.24994331 atom 7 type 1 force = 0.24925919 0.14394651 -107.16764515 atom 8 type 1 force = -1.38197965 -0.00586927 -106.32429895 atom 9 type 1 force = -0.69592976 -1.19388817 -106.32416391 atom 10 type 1 force = -0.11470609 0.34063099 -33.08818210 atom 11 type 1 force = 0.23765394 -0.26968320 -33.08826782 atom 12 type 1 force = 0.01543753 0.00894980 -33.71130773 atom 13 type 1 force = -0.17145737 0.10860857 -33.65091044 atom 14 type 1 force = -0.31132391 -0.17976153 -33.25394901 atom 15 type 1 force = 0.00834525 -0.20276132 -33.65094007 atom 16 type 1 force = 0.28478461 0.16440426 -33.47136973 atom 17 type 1 force = 0.07205560 -0.06896960 -33.68736998 atom 18 type 1 force = -0.02368676 0.09691113 -33.68734061 atom 19 type 1 force = -0.04442977 0.01784921 38.70694880 atom 20 type 1 force = -0.00675097 -0.04740825 38.70694388 atom 21 type 1 force = -0.00633027 -0.00364488 38.63518712 atom 22 type 1 force = 0.01404007 0.00689762 38.64718196 atom 23 type 1 force = -0.02296170 -0.01325901 38.64705934 atom 24 type 1 force = 0.01300134 0.00871770 38.64718994 atom 25 type 1 force = 0.03046491 0.01758016 38.73717306 atom 26 type 1 force = 0.02983070 -0.02500483 38.66058549 atom 27 type 1 force = -0.00673857 0.03834525 38.66059642 atom 28 type 1 force = 0.00281064 0.00656350 110.83051960 atom 29 type 1 force = 0.00707679 -0.00084470 110.83051543 atom 30 type 1 force = -0.00031652 -0.00019408 110.82206305 atom 31 type 1 force = -0.00388799 0.00516746 110.82755869 atom 32 type 1 force = -0.00318745 -0.00184359 110.83561967 atom 33 type 1 force = 0.00251943 -0.00595485 110.82755508 atom 34 type 1 force = 0.00109144 0.00064510 110.82163387 atom 35 type 1 force = -0.00395199 -0.00021717 110.82667708 atom 36 type 1 force = -0.00216186 -0.00332706 110.82667637 atom 37 type 2 force = -0.03798669 -0.02197899 -45.55321842 atom 38 type 3 force = -1.81991460 -1.05332975 -11.51642425 atom 39 type 3 force = 1.53203214 -1.14164791 -11.31964689 atom 40 type 3 force = -0.22695524 1.89778316 -11.31994904 atom 41 type 3 force = 0.89586307 0.51717677 -12.98978410 The core correction contribution to forces atom 1 type 1 force = 0.00084498 0.00571437 -0.01541123 atom 2 type 1 force = 0.00537176 -0.00212574 -0.01541018 atom 3 type 1 force = -0.00034514 -0.00019925 -0.01670526 atom 4 type 1 force = -0.00080133 0.00116141 -0.01607615 atom 5 type 1 force = -0.00947090 -0.00546940 -0.00491849 atom 6 type 1 force = 0.00060522 -0.00127468 -0.01607639 atom 7 type 1 force = 0.00037645 0.00021720 -0.01575570 atom 8 type 1 force = -0.00022362 -0.00003523 -0.01682823 atom 9 type 1 force = -0.00014209 -0.00017538 -0.01682931 atom 10 type 1 force = 0.00026548 -0.00087452 0.00139095 atom 11 type 1 force = -0.00062495 0.00066729 0.00139036 atom 12 type 1 force = 0.00028554 0.00016489 0.00447766 atom 13 type 1 force = 0.00001147 0.00007037 0.00348025 atom 14 type 1 force = 0.00150596 0.00086935 0.00088965 atom 15 type 1 force = 0.00006660 -0.00002523 0.00348009 atom 16 type 1 force = -0.00006531 -0.00003767 0.00329592 atom 17 type 1 force = -0.00036580 -0.00015277 0.00433581 atom 18 type 1 force = -0.00031522 -0.00024071 0.00433538 atom 19 type 1 force = 0.00010823 -0.00005311 -0.00332791 atom 20 type 1 force = 0.00000820 0.00012034 -0.00332793 atom 21 type 1 force = 0.00002804 0.00001619 -0.00362033 atom 22 type 1 force = -0.00007068 -0.00000942 -0.00345311 atom 23 type 1 force = 0.00043644 0.00025206 -0.00375961 atom 24 type 1 force = -0.00004357 -0.00005656 -0.00345317 atom 25 type 1 force = -0.00005381 -0.00003107 -0.00348721 atom 26 type 1 force = -0.00019805 0.00010590 -0.00327969 atom 27 type 1 force = -0.00000723 -0.00022443 -0.00327955 atom 28 type 1 force = -0.00002009 0.00000484 0.01597007 atom 29 type 1 force = -0.00000585 -0.00001984 0.01597007 atom 30 type 1 force = -0.00004365 -0.00002518 0.01638322 atom 31 type 1 force = 0.00005390 -0.00001196 0.01604734 atom 32 type 1 force = -0.00003916 -0.00002257 0.01615006 atom 33 type 1 force = 0.00001664 0.00005264 0.01604735 atom 34 type 1 force = -0.00000551 -0.00000316 0.01616890 atom 35 type 1 force = 0.00003962 -0.00004142 0.01608941 atom 36 type 1 force = -0.00001605 0.00005496 0.01608931 atom 37 type 2 force = 0.00109032 0.00062819 0.00543528 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 = 0.00000018 0.00000016 0.00002069 atom 38 type 3 force = -0.00000256 -0.00000148 0.00000507 atom 39 type 3 force = 0.00000257 -0.00000192 0.00000288 atom 40 type 3 force = -0.00000037 0.00000321 0.00000288 atom 41 type 3 force = 0.00000036 0.00000030 0.00000886 Total force = 0.006805 Total SCF correction = 0.000024 Writing output data file CH4_metal.save init_run : 37.11s CPU 37.38s WALL ( 1 calls) electrons : 2218.62s CPU 2254.07s WALL ( 1 calls) forces : 18.67s CPU 18.72s WALL ( 1 calls) Called by init_run: wfcinit : 30.47s CPU 30.59s WALL ( 1 calls) wfcinit:atom : 0.16s CPU 0.16s WALL ( 20 calls) wfcinit:wfcr : 29.48s CPU 29.58s WALL ( 20 calls) potinit : 3.17s CPU 3.20s WALL ( 1 calls) Called by electrons: c_bands : 1888.04s CPU 1918.66s WALL ( 41 calls) sum_band : 222.67s CPU 224.62s WALL ( 41 calls) v_of_rho : 29.59s CPU 30.20s WALL ( 42 calls) v_h : 0.19s CPU 0.19s WALL ( 42 calls) v_xc : 30.58s CPU 31.20s WALL ( 43 calls) newd : 10.34s CPU 11.58s WALL ( 42 calls) PAW_pot : 37.00s CPU 37.09s WALL ( 42 calls) mix_rho : 32.81s CPU 32.92s WALL ( 41 calls) Called by c_bands: init_us_2 : 15.23s CPU 15.25s WALL ( 1680 calls) cegterg : 1776.68s CPU 1802.28s WALL ( 820 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.61s WALL ( 820 calls) addusdens : 20.53s CPU 21.90s WALL ( 41 calls) Called by *egterg: h_psi : 783.19s CPU 787.38s WALL ( 4187 calls) s_psi : 150.64s CPU 150.56s WALL ( 4187 calls) g_psi : 5.80s CPU 5.79s WALL ( 3347 calls) cdiaghg : 520.40s CPU 520.92s WALL ( 4167 calls) cegterg:over : 119.37s CPU 119.51s WALL ( 3347 calls) cegterg:upda : 95.52s CPU 96.36s WALL ( 3347 calls) cegterg:last : 48.63s CPU 49.31s WALL ( 820 calls) cdiaghg:chol : 22.01s CPU 22.03s WALL ( 4167 calls) cdiaghg:inve : 7.28s CPU 7.28s WALL ( 4167 calls) cdiaghg:para : 96.66s CPU 96.79s WALL ( 8334 calls) Called by h_psi: h_psi:pot : 774.30s CPU 778.47s WALL ( 4187 calls) h_psi:calbec : 161.14s CPU 161.21s WALL ( 4187 calls) vloc_psi : 459.63s CPU 462.20s WALL ( 4187 calls) add_vuspsi : 153.50s CPU 155.04s WALL ( 4187 calls) General routines calbec : 243.18s CPU 243.21s WALL ( 5087 calls) fft : 14.40s CPU 14.47s WALL ( 4063 calls) ffts : 14.57s CPU 14.62s WALL ( 14046 calls) fftw : 487.42s CPU 490.11s WALL ( 942472 calls) interpolate : 0.92s CPU 0.94s WALL ( 166 calls) davcio : 0.02s CPU 1.96s WALL ( 20 calls) Parallel routines fft_scatter : 222.93s CPU 224.49s WALL ( 960581 calls) PAW routines PAW_pot : 37.00s CPU 37.09s WALL ( 42 calls) PWSCF : 37m55.85s CPU 38m36.72s WALL This run was terminated on: 16:12:56 21Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=