Program PWSCF v.6.1 (svn rev. 13369) starts on 21Apr2017 at 12:35:30 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) = ( 1.0000000 0.1924501 1.9929500 ) 26 Ni tau( 26) = ( 0.8333333 0.4811252 1.9929500 ) 27 Ni tau( 27) = ( 0.6666666 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) = ( 0.1666667 0.2886751 0.8617045 ) 38 H tau( 38) = ( 0.2850826 0.3570450 0.9100501 ) 39 H tau( 39) = ( 0.0482528 0.3570414 0.9100501 ) 40 H tau( 40) = ( 0.1666646 0.1519389 0.9100501 ) 41 H tau( 41) = ( 0.1666667 0.2886751 0.7166677 ) 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) = ( 1.1111111 0.2222222 0.7862429 ) 26 Ni tau( 26) = ( 1.1111111 0.5555556 0.7862429 ) 27 Ni tau( 27) = ( 1.1111110 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) = ( 0.3333333 0.3333333 0.3399528 ) 38 H tau( 38) = ( 0.4912227 0.4122801 0.3590258 ) 39 H tau( 39) = ( 0.2543907 0.4122759 0.3590258 ) 40 H tau( 40) = ( 0.2543865 0.1754439 0.3590258 ) 41 H tau( 41) = ( 0.3333333 0.3333333 0.2827341 ) 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 : 0.1366 (alat units) 1.9474 (a.u.) for type 1 new r_m : 0.0598 (alat units) 0.8528 (a.u.) for type 2 new r_m : 0.0598 (alat units) 0.8528 (a.u.) for type 3 Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 367.99090, renormalised to 368.00000 negative rho (up, down): 3.476E-05 7.975E-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 = 18.99349339 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 29.9 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 = 2.8 negative rho (up, down): 8.428E-07 0.000E+00 ----------------------------------------------- Non-local corr. energy = 19.04990012 Ry ----------------------------------------------- total cpu time spent up to now is 88.2 secs total energy = -6753.73505568 Ry Harris-Foulkes estimate = -6750.62098242 Ry estimated scf accuracy < 53.21693202 Ry total magnetization = 73.75 Bohr mag/cell absolute magnetization = 76.52 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 ----------------------------------------------- Non-local corr. energy = 19.25772453 Ry ----------------------------------------------- total cpu time spent up to now is 132.1 secs total energy = -6767.31095306 Ry Harris-Foulkes estimate = -6754.86467993 Ry estimated scf accuracy < 36.85877119 Ry total magnetization = 67.12 Bohr mag/cell absolute magnetization = 67.14 Bohr mag/cell iteration # 3 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 19.47686972 Ry ----------------------------------------------- total cpu time spent up to now is 172.8 secs total energy = -6776.45390905 Ry Harris-Foulkes estimate = -6767.84677183 Ry estimated scf accuracy < 22.61474494 Ry total magnetization = 52.83 Bohr mag/cell absolute magnetization = 53.16 Bohr mag/cell iteration # 4 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.15E-03, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 19.62965239 Ry ----------------------------------------------- total cpu time spent up to now is 213.5 secs total energy = -6778.66187053 Ry Harris-Foulkes estimate = -6777.19778868 Ry estimated scf accuracy < 5.98548467 Ry total magnetization = 36.09 Bohr mag/cell absolute magnetization = 40.19 Bohr mag/cell iteration # 5 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 1.5 ----------------------------------------------- Non-local corr. energy = 19.65911811 Ry ----------------------------------------------- total cpu time spent up to now is 256.5 secs total energy = -6779.02860148 Ry Harris-Foulkes estimate = -6779.15576490 Ry estimated scf accuracy < 1.72590615 Ry total magnetization = 24.70 Bohr mag/cell absolute magnetization = 31.16 Bohr mag/cell iteration # 6 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.69E-04, avg # of iterations = 2.4 ----------------------------------------------- Non-local corr. energy = 19.65293432 Ry ----------------------------------------------- total cpu time spent up to now is 303.7 secs total energy = -6779.08240669 Ry Harris-Foulkes estimate = -6779.12363730 Ry estimated scf accuracy < 0.38804474 Ry total magnetization = 22.39 Bohr mag/cell absolute magnetization = 28.42 Bohr mag/cell iteration # 7 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.05E-04, avg # of iterations = 3.0 ----------------------------------------------- Non-local corr. energy = 19.60065506 Ry ----------------------------------------------- total cpu time spent up to now is 361.8 secs total energy = -6779.08536239 Ry Harris-Foulkes estimate = -6779.12204985 Ry estimated scf accuracy < 0.27158614 Ry total magnetization = 21.08 Bohr mag/cell absolute magnetization = 26.29 Bohr mag/cell iteration # 8 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.38E-05, avg # of iterations = 2.0 ----------------------------------------------- Non-local corr. energy = 19.58120472 Ry ----------------------------------------------- total cpu time spent up to now is 412.9 secs total energy = -6779.09928521 Ry Harris-Foulkes estimate = -6779.10097805 Ry estimated scf accuracy < 0.11694781 Ry total magnetization = 21.44 Bohr mag/cell absolute magnetization = 25.79 Bohr mag/cell iteration # 9 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 2.5 ----------------------------------------------- Non-local corr. energy = 19.57627642 Ry ----------------------------------------------- total cpu time spent up to now is 462.7 secs total energy = -6779.10540059 Ry Harris-Foulkes estimate = -6779.10652964 Ry estimated scf accuracy < 0.06534330 Ry total magnetization = 22.37 Bohr mag/cell absolute magnetization = 26.16 Bohr mag/cell iteration # 10 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.78E-05, avg # of iterations = 2.7 ----------------------------------------------- Non-local corr. energy = 19.59221964 Ry ----------------------------------------------- total cpu time spent up to now is 509.8 secs total energy = -6779.09259808 Ry Harris-Foulkes estimate = -6779.10826781 Ry estimated scf accuracy < 0.05039590 Ry total magnetization = 23.41 Bohr mag/cell absolute magnetization = 26.96 Bohr mag/cell iteration # 11 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 3.8 ----------------------------------------------- Non-local corr. energy = 19.60399219 Ry ----------------------------------------------- total cpu time spent up to now is 562.0 secs total energy = -6779.08644062 Ry Harris-Foulkes estimate = -6779.09711157 Ry estimated scf accuracy < 0.03585519 Ry total magnetization = 24.72 Bohr mag/cell absolute magnetization = 28.06 Bohr mag/cell iteration # 12 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.74E-06, avg # of iterations = 6.1 ----------------------------------------------- Non-local corr. energy = 19.59614716 Ry ----------------------------------------------- total cpu time spent up to now is 623.5 secs total energy = -6779.08729918 Ry Harris-Foulkes estimate = -6779.08820124 Ry estimated scf accuracy < 0.02924912 Ry total magnetization = 24.74 Bohr mag/cell absolute magnetization = 28.02 Bohr mag/cell iteration # 13 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.95E-06, avg # of iterations = 1.4 ----------------------------------------------- Non-local corr. energy = 19.60194984 Ry ----------------------------------------------- total cpu time spent up to now is 665.4 secs total energy = -6779.08820419 Ry Harris-Foulkes estimate = -6779.09074253 Ry estimated scf accuracy < 0.02061299 Ry total magnetization = 23.45 Bohr mag/cell absolute magnetization = 26.85 Bohr mag/cell iteration # 14 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.60E-06, avg # of iterations = 3.9 ----------------------------------------------- Non-local corr. energy = 19.60946503 Ry ----------------------------------------------- total cpu time spent up to now is 716.8 secs total energy = -6779.08619079 Ry Harris-Foulkes estimate = -6779.08854630 Ry estimated scf accuracy < 0.01525756 Ry total magnetization = 23.38 Bohr mag/cell absolute magnetization = 26.79 Bohr mag/cell iteration # 15 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.15E-06, avg # of iterations = 3.0 negative rho (up, down): 1.054E-05 1.346E-06 ----------------------------------------------- Non-local corr. energy = 19.61178605 Ry ----------------------------------------------- total cpu time spent up to now is 766.3 secs total energy = -6779.08511562 Ry Harris-Foulkes estimate = -6779.08645872 Ry estimated scf accuracy < 0.01332422 Ry total magnetization = 23.53 Bohr mag/cell absolute magnetization = 27.02 Bohr mag/cell iteration # 16 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.62E-06, avg # of iterations = 7.1 negative rho (up, down): 1.576E-04 6.701E-05 ----------------------------------------------- Non-local corr. energy = 19.61182878 Ry ----------------------------------------------- total cpu time spent up to now is 834.6 secs total energy = -6779.08500259 Ry Harris-Foulkes estimate = -6779.08541492 Ry estimated scf accuracy < 0.01240368 Ry total magnetization = 23.70 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 17 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.37E-06, avg # of iterations = 4.4 negative rho (up, down): 4.383E-03 3.913E-03 ----------------------------------------------- Non-local corr. energy = 19.61022521 Ry ----------------------------------------------- total cpu time spent up to now is 893.9 secs total energy = -6779.08340858 Ry Harris-Foulkes estimate = -6779.08503392 Ry estimated scf accuracy < 0.01201543 Ry total magnetization = 23.68 Bohr mag/cell absolute magnetization = 27.23 Bohr mag/cell iteration # 18 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 6.3 negative rho (up, down): 2.006E-02 1.908E-02 ----------------------------------------------- Non-local corr. energy = 19.60564399 Ry ----------------------------------------------- total cpu time spent up to now is 953.9 secs total energy = -6779.08164190 Ry Harris-Foulkes estimate = -6779.08352892 Ry estimated scf accuracy < 0.00922289 Ry total magnetization = 23.64 Bohr mag/cell absolute magnetization = 27.19 Bohr mag/cell iteration # 19 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.51E-06, avg # of iterations = 6.4 negative rho (up, down): 1.144E-02 1.075E-02 ----------------------------------------------- Non-local corr. energy = 19.60425549 Ry ----------------------------------------------- total cpu time spent up to now is 1016.1 secs total energy = -6779.08078401 Ry Harris-Foulkes estimate = -6779.08194008 Ry estimated scf accuracy < 0.00556881 Ry total magnetization = 23.68 Bohr mag/cell absolute magnetization = 27.23 Bohr mag/cell iteration # 20 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 4.2 negative rho (up, down): 1.254E-02 1.188E-02 ----------------------------------------------- Non-local corr. energy = 19.60006290 Ry ----------------------------------------------- total cpu time spent up to now is 1069.4 secs total energy = -6779.07932468 Ry Harris-Foulkes estimate = -6779.08102731 Ry estimated scf accuracy < 0.00396220 Ry total magnetization = 23.66 Bohr mag/cell absolute magnetization = 27.26 Bohr mag/cell iteration # 21 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 1.08E-06, avg # of iterations = 6.1 negative rho (up, down): 1.633E-02 1.559E-02 ----------------------------------------------- Non-local corr. energy = 19.59919688 Ry ----------------------------------------------- total cpu time spent up to now is 1130.0 secs total energy = -6779.07905597 Ry Harris-Foulkes estimate = -6779.07949503 Ry estimated scf accuracy < 0.00241802 Ry total magnetization = 23.85 Bohr mag/cell absolute magnetization = 27.50 Bohr mag/cell iteration # 22 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.57E-07, avg # of iterations = 5.4 negative rho (up, down): 1.429E-02 1.364E-02 ----------------------------------------------- Non-local corr. energy = 19.59819782 Ry ----------------------------------------------- total cpu time spent up to now is 1187.7 secs total energy = -6779.07890690 Ry Harris-Foulkes estimate = -6779.07912756 Ry estimated scf accuracy < 0.00141773 Ry total magnetization = 23.82 Bohr mag/cell absolute magnetization = 27.48 Bohr mag/cell iteration # 23 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 1.9 negative rho (up, down): 9.389E-03 9.001E-03 ----------------------------------------------- Non-local corr. energy = 19.60144904 Ry ----------------------------------------------- total cpu time spent up to now is 1232.8 secs total energy = -6779.07877662 Ry Harris-Foulkes estimate = -6779.07892880 Ry estimated scf accuracy < 0.00095995 Ry total magnetization = 23.81 Bohr mag/cell absolute magnetization = 27.47 Bohr mag/cell iteration # 24 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.61E-07, avg # of iterations = 4.8 negative rho (up, down): 5.247E-03 5.008E-03 ----------------------------------------------- Non-local corr. energy = 19.60248666 Ry ----------------------------------------------- total cpu time spent up to now is 1289.2 secs total energy = -6779.07873909 Ry Harris-Foulkes estimate = -6779.07884938 Ry estimated scf accuracy < 0.00028747 Ry total magnetization = 23.72 Bohr mag/cell absolute magnetization = 27.40 Bohr mag/cell iteration # 25 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.81E-08, avg # of iterations = 2.0 negative rho (up, down): 4.420E-03 4.208E-03 ----------------------------------------------- Non-local corr. energy = 19.60250436 Ry ----------------------------------------------- total cpu time spent up to now is 1336.0 secs total energy = -6779.07873350 Ry Harris-Foulkes estimate = -6779.07875890 Ry estimated scf accuracy < 0.00016626 Ry total magnetization = 23.67 Bohr mag/cell absolute magnetization = 27.36 Bohr mag/cell iteration # 26 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.52E-08, avg # of iterations = 1.8 negative rho (up, down): 1.861E-03 1.735E-03 ----------------------------------------------- Non-local corr. energy = 19.60190082 Ry ----------------------------------------------- total cpu time spent up to now is 1381.9 secs total energy = -6779.07875501 Ry Harris-Foulkes estimate = -6779.07873901 Ry estimated scf accuracy < 0.00011454 Ry total magnetization = 23.64 Bohr mag/cell absolute magnetization = 27.33 Bohr mag/cell iteration # 27 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.11E-08, avg # of iterations = 3.5 negative rho (up, down): 1.316E-03 1.200E-03 ----------------------------------------------- Non-local corr. energy = 19.60178483 Ry ----------------------------------------------- total cpu time spent up to now is 1433.8 secs total energy = -6779.07878552 Ry Harris-Foulkes estimate = -6779.07876861 Ry estimated scf accuracy < 0.00004149 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.27 Bohr mag/cell iteration # 28 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 2.2 negative rho (up, down): 6.061E-04 5.129E-04 ----------------------------------------------- Non-local corr. energy = 19.60184313 Ry ----------------------------------------------- total cpu time spent up to now is 1480.8 secs total energy = -6779.07882264 Ry Harris-Foulkes estimate = -6779.07878731 Ry estimated scf accuracy < 0.00002853 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.26 Bohr mag/cell iteration # 29 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.75E-09, avg # of iterations = 5.9 negative rho (up, down): 1.486E-04 9.822E-05 ----------------------------------------------- Non-local corr. energy = 19.60207420 Ry ----------------------------------------------- total cpu time spent up to now is 1541.0 secs total energy = -6779.07884809 Ry Harris-Foulkes estimate = -6779.07882452 Ry estimated scf accuracy < 0.00001676 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.25 Bohr mag/cell iteration # 30 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.56E-09, avg # of iterations = 5.8 negative rho (up, down): 1.059E-04 6.457E-05 ----------------------------------------------- Non-local corr. energy = 19.60199231 Ry ----------------------------------------------- total cpu time spent up to now is 1606.2 secs total energy = -6779.07885033 Ry Harris-Foulkes estimate = -6779.07885068 Ry estimated scf accuracy < 0.00000596 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 31 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 2.6 negative rho (up, down): 9.817E-05 5.768E-05 ----------------------------------------------- Non-local corr. energy = 19.60183424 Ry ----------------------------------------------- total cpu time spent up to now is 1654.2 secs total energy = -6779.07885036 Ry Harris-Foulkes estimate = -6779.07885058 Ry estimated scf accuracy < 0.00000370 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 32 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.01E-09, avg # of iterations = 2.5 negative rho (up, down): 1.115E-04 6.590E-05 ----------------------------------------------- Non-local corr. energy = 19.60168229 Ry ----------------------------------------------- total cpu time spent up to now is 1702.2 secs total energy = -6779.07885062 Ry Harris-Foulkes estimate = -6779.07885052 Ry estimated scf accuracy < 0.00000222 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 33 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.03E-10, avg # of iterations = 2.6 negative rho (up, down): 1.156E-04 6.837E-05 ----------------------------------------------- Non-local corr. energy = 19.60165658 Ry ----------------------------------------------- total cpu time spent up to now is 1750.2 secs total energy = -6779.07885088 Ry Harris-Foulkes estimate = -6779.07885078 Ry estimated scf accuracy < 0.00000064 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 34 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 2.5 negative rho (up, down): 1.256E-04 7.518E-05 ----------------------------------------------- Non-local corr. energy = 19.60166604 Ry ----------------------------------------------- total cpu time spent up to now is 1798.0 secs total energy = -6779.07885095 Ry Harris-Foulkes estimate = -6779.07885090 Ry estimated scf accuracy < 0.00000041 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 35 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.12E-10, avg # of iterations = 2.8 negative rho (up, down): 1.296E-04 7.791E-05 ----------------------------------------------- Non-local corr. energy = 19.60168573 Ry ----------------------------------------------- total cpu time spent up to now is 1849.4 secs total energy = -6779.07885097 Ry Harris-Foulkes estimate = -6779.07885098 Ry estimated scf accuracy < 0.00000012 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 36 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.38E-11, avg # of iterations = 3.3 negative rho (up, down): 1.295E-04 7.782E-05 ----------------------------------------------- Non-local corr. energy = 19.60167915 Ry ----------------------------------------------- total cpu time spent up to now is 1901.7 secs total energy = -6779.07885101 Ry Harris-Foulkes estimate = -6779.07885099 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 37 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.03E-11, avg # of iterations = 2.4 negative rho (up, down): 1.289E-04 7.744E-05 ----------------------------------------------- Non-local corr. energy = 19.60167395 Ry ----------------------------------------------- total cpu time spent up to now is 1949.6 secs total energy = -6779.07885105 Ry Harris-Foulkes estimate = -6779.07885102 Ry estimated scf accuracy < 0.00000002 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 38 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.53E-12, avg # of iterations = 2.5 negative rho (up, down): 1.285E-04 7.709E-05 ----------------------------------------------- Non-local corr. energy = 19.60166812 Ry ----------------------------------------------- total cpu time spent up to now is 1997.1 secs total energy = -6779.07885108 Ry Harris-Foulkes estimate = -6779.07885105 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell iteration # 39 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.01E-12, avg # of iterations = 3.1 negative rho (up, down): 1.287E-04 7.718E-05 ----------------------------------------------- Non-local corr. energy = 19.60167825 Ry ----------------------------------------------- Magnetic moment per site: atom: 1 charge: 8.6456 magn: 0.6905 constr: 0.0000 atom: 2 charge: 8.6456 magn: 0.6905 constr: 0.0000 atom: 3 charge: 8.6456 magn: 0.6906 constr: 0.0000 atom: 4 charge: 8.6456 magn: 0.6905 constr: 0.0000 atom: 5 charge: 8.6456 magn: 0.6904 constr: 0.0000 atom: 6 charge: 8.6456 magn: 0.6905 constr: 0.0000 atom: 7 charge: 8.6456 magn: 0.6906 constr: 0.0000 atom: 8 charge: 8.6456 magn: 0.6905 constr: 0.0000 atom: 9 charge: 8.6456 magn: 0.6905 constr: 0.0000 atom: 10 charge: 8.7167 magn: 0.7056 constr: 0.0000 atom: 11 charge: 8.7167 magn: 0.7056 constr: 0.0000 atom: 12 charge: 8.7167 magn: 0.7055 constr: 0.0000 atom: 13 charge: 8.7167 magn: 0.7055 constr: 0.0000 atom: 14 charge: 8.7167 magn: 0.7056 constr: 0.0000 atom: 15 charge: 8.7167 magn: 0.7055 constr: 0.0000 atom: 16 charge: 8.7167 magn: 0.7055 constr: 0.0000 atom: 17 charge: 8.7167 magn: 0.7055 constr: 0.0000 atom: 18 charge: 8.7167 magn: 0.7055 constr: 0.0000 atom: 19 charge: 8.7164 magn: 0.7055 constr: 0.0000 atom: 20 charge: 8.7164 magn: 0.7055 constr: 0.0000 atom: 21 charge: 8.7164 magn: 0.7055 constr: 0.0000 atom: 22 charge: 8.7164 magn: 0.7055 constr: 0.0000 atom: 23 charge: 8.7164 magn: 0.7056 constr: 0.0000 atom: 24 charge: 8.7164 magn: 0.7055 constr: 0.0000 atom: 25 charge: 8.7164 magn: 0.7055 constr: 0.0000 atom: 26 charge: 8.7164 magn: 0.7055 constr: 0.0000 atom: 27 charge: 8.7164 magn: 0.7055 constr: 0.0000 atom: 28 charge: 8.6454 magn: 0.6905 constr: 0.0000 atom: 29 charge: 8.6454 magn: 0.6905 constr: 0.0000 atom: 30 charge: 8.6454 magn: 0.6905 constr: 0.0000 atom: 31 charge: 8.6454 magn: 0.6905 constr: 0.0000 atom: 32 charge: 8.6453 magn: 0.6906 constr: 0.0000 atom: 33 charge: 8.6454 magn: 0.6905 constr: 0.0000 atom: 34 charge: 8.6454 magn: 0.6905 constr: 0.0000 atom: 35 charge: 8.6454 magn: 0.6905 constr: 0.0000 atom: 36 charge: 8.6454 magn: 0.6905 constr: 0.0000 atom: 37 charge: 0.8667 magn: -0.0000 constr: 0.0000 atom: 38 charge: 0.5064 magn: -0.0000 constr: 0.0000 atom: 39 charge: 0.5064 magn: -0.0000 constr: 0.0000 atom: 40 charge: 0.5064 magn: -0.0000 constr: 0.0000 atom: 41 charge: 0.5056 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 2047.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -9.1321 -5.4268 -4.1091 -2.4840 -2.3943 -2.3943 -2.3943 -2.3943 -2.3943 -2.3943 -1.8187 -1.6971 -1.6971 -1.6971 -1.6971 -1.6971 -1.6971 -1.5747 -1.5696 -1.5695 -1.0499 -1.0499 -1.0499 -1.0499 -1.0499 -1.0499 -0.8026 -0.8026 -0.8026 -0.8026 -0.8026 -0.8026 -0.5714 -0.5714 -0.5714 -0.5714 -0.5432 -0.5432 -0.5432 -0.5431 -0.5431 -0.5431 -0.4867 -0.4867 -0.3729 -0.3729 -0.3729 -0.3729 -0.2701 -0.2701 -0.2003 -0.2003 -0.2003 -0.2002 -0.2002 -0.2002 -0.1364 -0.1364 0.2760 0.2760 0.2760 0.2760 0.2760 0.2760 0.3500 0.3500 0.3500 0.3500 0.4286 0.4286 0.4286 0.4286 0.4286 0.4287 0.4419 0.5134 0.6025 0.6025 0.6078 0.6078 0.7068 0.7069 0.7069 0.7069 0.7069 0.7069 0.7746 0.7746 0.7746 0.7746 0.8126 0.8175 0.8175 0.8175 0.8175 0.8175 0.8175 0.8543 0.8543 0.8947 0.8947 0.8974 0.8974 0.8974 0.8974 0.9850 0.9850 0.9850 0.9850 0.9850 0.9851 1.2644 1.2644 1.2644 1.2644 1.2644 1.2644 1.3255 1.3255 1.3255 1.3255 1.3255 1.3255 1.4614 1.4614 1.5035 1.5035 1.5035 1.5036 1.5036 1.5036 1.6433 1.6433 1.6822 1.6822 1.6822 1.6822 1.7524 1.7525 1.7525 1.7525 1.7525 1.7525 1.7838 1.7838 1.8441 1.8441 1.8441 1.8442 1.8442 1.8442 1.9439 1.9439 1.9439 1.9439 1.9440 1.9440 1.9996 1.9996 2.0556 2.0556 2.0556 2.0556 2.0556 2.0556 2.0799 2.0799 2.0799 2.0799 2.0799 2.0800 2.1011 2.1011 2.1011 2.1011 2.1011 2.1011 2.1429 2.1429 2.1512 2.1512 2.1658 2.1658 2.1659 2.1659 2.1811 2.1811 2.1811 2.1811 2.1811 2.1811 2.2998 2.3048 2.3048 2.3390 2.3390 2.3390 2.3390 2.3390 2.3390 3.2594 3.5493 3.5495 3.5495 3.5497 3.5497 3.5498 5.9340 5.9342 5.9342 5.9364 5.9364 5.9370 6.3448 6.9710 7.6980 7.6980 7.9404 7.9404 7.9404 7.9404 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 0.9998 0.9998 0.9998 0.9998 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 0.9996 0.9996 0.9995 0.9995 0.9995 0.9995 0.9995 0.9995 0.9994 0.9994 0.9994 0.9994 0.9994 0.9994 0.9980 0.9979 0.9979 0.9970 0.9970 0.9970 0.9970 0.9970 0.9970 0.0327 0.0019 0.0019 0.0019 0.0019 0.0019 0.0019 0.0000 0.0000 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): -9.1320 -5.1949 -3.8881 -3.5027 -2.7875 -2.7875 -2.3961 -2.2800 -1.8715 -1.8715 -1.8390 -1.8390 -1.7069 -1.6526 -1.5744 -1.5716 -1.5700 -1.4449 -1.4178 -1.4178 -1.1726 -1.0502 -0.9810 -0.9810 -0.9715 -0.9715 -0.9622 -0.8283 -0.8283 -0.8226 -0.8226 -0.7980 -0.7980 -0.7918 -0.7381 -0.6567 -0.6567 -0.5701 -0.5701 -0.5464 -0.5464 -0.4678 -0.4678 -0.3841 -0.3658 -0.3658 -0.3257 -0.2958 -0.2958 -0.2776 -0.2776 -0.1470 -0.1470 -0.1078 -0.1078 -0.0815 -0.0815 0.0490 0.0490 0.0531 0.0753 0.2318 0.2318 0.2774 0.2774 0.3015 0.3332 0.3528 0.3528 0.3629 0.3629 0.3681 0.4740 0.4740 0.4934 0.5228 0.5489 0.6188 0.6423 0.6423 0.6619 0.6619 0.6747 0.6825 0.6988 0.7229 0.7229 0.7347 0.7412 0.7564 0.7564 0.7720 0.7897 0.7920 0.7928 0.7928 0.8341 0.8341 0.8828 0.8852 0.8852 0.9169 0.9203 0.9203 0.9391 0.9633 0.9633 0.9688 0.9819 0.9875 0.9875 1.0053 1.0053 1.0443 1.0700 1.0700 1.1874 1.2868 1.3015 1.3085 1.3085 1.3552 1.3552 1.3717 1.3718 1.3727 1.3727 1.3740 1.4295 1.4587 1.4587 1.5716 1.5716 1.5786 1.5788 1.5885 1.6657 1.6659 1.6659 1.7077 1.7077 1.7355 1.7703 1.7843 1.7843 1.7982 1.7988 1.8112 1.8112 1.8503 1.8561 1.8561 1.8799 1.9125 1.9125 1.9178 1.9178 1.9377 1.9437 1.9437 1.9876 2.0181 2.0181 2.0826 2.1201 2.1201 2.1207 2.1207 2.1340 2.1444 2.1444 2.1490 2.1934 2.1934 2.1962 2.1962 2.1966 2.2162 2.2162 2.2283 2.2283 2.2374 2.2588 2.2588 2.2974 2.2974 2.3084 2.3085 2.3175 2.3175 2.3266 2.4028 2.4285 2.6192 2.7214 2.7214 2.7984 2.9322 3.0351 3.0351 3.3035 3.3036 3.3250 3.9535 4.4004 4.4005 4.6981 4.7582 5.4946 5.4950 5.6750 5.6750 6.4744 6.4744 6.5681 6.6367 6.7507 6.7507 6.7824 7.1595 7.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9997 0.9997 0.9997 0.9996 0.9996 0.9996 0.9996 0.9993 0.9993 0.9993 0.9993 0.9993 0.9991 0.9991 0.9990 0.9990 0.9989 0.9987 0.9987 0.9980 0.9980 0.9978 0.9978 0.9976 0.9976 0.9974 0.9944 0.9928 0.9533 0.8802 0.8802 0.7728 0.4717 0.2419 0.2419 0.0213 0.0213 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -9.1319 -4.5228 -4.5228 -3.2627 -3.2627 -2.9280 -2.9280 -1.9284 -1.9284 -1.7350 -1.7350 -1.5742 -1.5737 -1.5704 -1.5591 -1.4171 -1.2699 -1.2699 -1.2699 -1.2699 -1.2206 -1.2206 -1.0996 -1.0996 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2.0393 2.0393 2.1425 2.1425 2.1595 2.1595 2.1595 2.1595 2.1673 2.1673 2.1849 2.2148 2.2148 2.2171 2.2171 2.2873 2.3004 2.3004 2.3004 2.3004 2.3077 2.3105 2.3108 2.3171 2.3172 2.3615 2.3856 2.3856 2.3856 2.3856 2.5171 2.5222 3.2727 3.2728 3.6399 3.7673 3.7688 3.9499 3.9499 3.9499 3.9499 4.5481 4.5481 4.5481 4.5482 4.7930 5.1629 5.1752 5.3600 5.3605 5.4223 5.5356 5.9109 5.9109 5.9109 5.9109 7.1701 7.3918 7.3933 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 0.9999 0.9999 0.9996 0.9996 0.9995 0.9995 0.9995 0.9995 0.9995 0.9995 0.9994 0.9991 0.9991 0.9991 0.9991 0.9982 0.9980 0.9980 0.9980 0.9980 0.9978 0.9978 0.9978 0.9976 0.9976 0.9963 0.9953 0.9953 0.9953 0.9953 0.9827 0.9818 0.0288 0.0288 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.0000 ( 33553 PWs) bands (ev): -9.1320 -5.1949 -3.8881 -3.5027 -2.7875 -2.7875 -2.3961 -2.2800 -1.8715 -1.8715 -1.8390 -1.8390 -1.7069 -1.6526 -1.5744 -1.5716 -1.5700 -1.4449 -1.4178 -1.4178 -1.1726 -1.0502 -0.9810 -0.9810 -0.9715 -0.9715 -0.9622 -0.8283 -0.8283 -0.8226 -0.8226 -0.7980 -0.7980 -0.7918 -0.7381 -0.6567 -0.6567 -0.5701 -0.5701 -0.5464 -0.5464 -0.4678 -0.4678 -0.3841 -0.3658 -0.3658 -0.3257 -0.2958 -0.2958 -0.2776 -0.2776 -0.1470 -0.1470 -0.1078 -0.1078 -0.0815 -0.0815 0.0490 0.0490 0.0531 0.0753 0.2318 0.2318 0.2774 0.2774 0.3015 0.3332 0.3528 0.3528 0.3629 0.3629 0.3681 0.4740 0.4740 0.4934 0.5228 0.5489 0.6188 0.6423 0.6423 0.6619 0.6619 0.6747 0.6825 0.6988 0.7229 0.7229 0.7347 0.7412 0.7564 0.7564 0.7720 0.7897 0.7920 0.7928 0.7928 0.8341 0.8341 0.8828 0.8852 0.8852 0.9169 0.9203 0.9203 0.9391 0.9633 0.9633 0.9688 0.9819 0.9875 0.9875 1.0053 1.0053 1.0443 1.0700 1.0700 1.1874 1.2868 1.3015 1.3085 1.3085 1.3552 1.3552 1.3717 1.3718 1.3727 1.3727 1.3740 1.4295 1.4587 1.4587 1.5716 1.5716 1.5786 1.5788 1.5885 1.6657 1.6659 1.6659 1.7077 1.7077 1.7355 1.7703 1.7843 1.7843 1.7982 1.7988 1.8112 1.8112 1.8503 1.8561 1.8561 1.8799 1.9125 1.9125 1.9178 1.9178 1.9377 1.9437 1.9437 1.9876 2.0181 2.0181 2.0826 2.1201 2.1201 2.1207 2.1207 2.1340 2.1444 2.1444 2.1490 2.1934 2.1934 2.1962 2.1962 2.1966 2.2162 2.2162 2.2283 2.2283 2.2374 2.2588 2.2588 2.2974 2.2974 2.3084 2.3085 2.3175 2.3175 2.3266 2.4028 2.4285 2.6192 2.7214 2.7214 2.7984 2.9322 3.0351 3.0351 3.3035 3.3036 3.3250 3.9535 4.4004 4.4005 4.6981 4.7582 5.4946 5.4950 5.6750 5.6750 6.4744 6.4744 6.5681 6.6367 6.7507 6.7507 6.7824 7.1595 7.6563 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9997 0.9997 0.9997 0.9997 0.9996 0.9996 0.9996 0.9996 0.9993 0.9993 0.9993 0.9993 0.9993 0.9991 0.9991 0.9990 0.9990 0.9989 0.9987 0.9987 0.9980 0.9980 0.9978 0.9978 0.9976 0.9976 0.9974 0.9944 0.9928 0.9533 0.8802 0.8802 0.7728 0.4717 0.2419 0.2419 0.0213 0.0213 0.0173 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -9.1319 -4.7421 -3.8879 -3.8879 -3.4631 -2.6995 -2.6995 -1.9006 -1.8894 -1.8894 -1.5742 -1.5732 -1.5710 -1.4779 -1.4779 -1.3485 -1.3289 -1.3289 -1.3088 -1.3088 -1.3008 -1.3008 -1.1564 -1.1168 -1.0933 -0.9667 -0.9667 -0.9246 -0.8821 -0.8821 -0.8762 -0.8762 -0.8227 -0.8227 -0.7954 -0.7426 -0.7270 -0.7270 -0.6097 -0.5577 -0.5577 -0.5289 -0.4271 -0.3944 -0.3944 -0.3767 -0.2823 -0.2478 -0.2478 -0.1655 -0.1655 -0.1622 -0.1622 -0.0937 -0.0021 0.0251 0.0251 0.0265 0.0265 0.0701 0.1408 0.1452 0.1452 0.1923 0.2445 0.2445 0.2682 0.2682 0.2762 0.3265 0.3701 0.4768 0.4769 0.4855 0.4890 0.4890 0.5086 0.5384 0.5384 0.5395 0.5395 0.5966 0.5966 0.6462 0.6593 0.6593 0.6608 0.6608 0.6852 0.6966 0.7432 0.7432 0.7446 0.7772 0.7993 0.8087 0.8163 0.8163 0.8329 0.8329 0.8464 0.8864 0.8898 0.9015 0.9015 0.9046 0.9413 0.9413 0.9649 1.0242 1.0242 1.0430 1.0430 1.1216 1.1460 1.1624 1.1624 1.2299 1.2299 1.3131 1.3131 1.3294 1.3295 1.3415 1.3480 1.3480 1.3481 1.3654 1.4003 1.4004 1.4115 1.4552 1.4843 1.4913 1.5158 1.5158 1.5427 1.5427 1.6377 1.6377 1.6683 1.7001 1.7555 1.7556 1.7622 1.7741 1.7741 1.7876 1.7921 1.7921 1.8181 1.8477 1.8477 1.8724 1.8725 1.8904 1.9007 1.9007 1.9630 1.9630 1.9857 2.0361 2.0722 2.0722 2.0939 2.1312 2.1312 2.1474 2.1733 2.1733 2.1738 2.2196 2.2196 2.2304 2.2331 2.2331 2.2353 2.2353 2.2382 2.2382 2.2647 2.2990 2.2990 2.3147 2.3189 2.3355 2.3480 2.3480 2.3821 2.4094 2.4094 2.6706 2.6709 2.8513 2.8513 3.1141 3.1142 3.5342 3.8176 3.8176 3.9865 4.3773 4.3773 4.3999 4.4017 4.5487 4.5487 4.5937 4.8193 5.2472 5.5573 5.5574 5.8753 6.0163 6.0771 6.0941 6.4411 6.5534 6.5535 6.6545 6.6549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9997 0.9996 0.9996 0.9996 0.9994 0.9994 0.9994 0.9991 0.9991 0.9990 0.9990 0.9990 0.9989 0.9989 0.9989 0.9989 0.9986 0.9980 0.9980 0.9977 0.9976 0.9971 0.9968 0.9968 0.9954 0.9940 0.9940 0.9243 0.9241 0.6671 0.6671 0.1264 0.1264 0.0022 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4330 0.0000 ( 33457 PWs) bands (ev): -9.1319 -4.7421 -3.8879 -3.8879 -3.4631 -2.6995 -2.6995 -1.9006 -1.8894 -1.8894 -1.5742 -1.5732 -1.5710 -1.4779 -1.4779 -1.3485 -1.3289 -1.3289 -1.3088 -1.3088 -1.3008 -1.3008 -1.1564 -1.1168 -1.0933 -0.9667 -0.9667 -0.9246 -0.8821 -0.8821 -0.8762 -0.8762 -0.8227 -0.8227 -0.7954 -0.7426 -0.7270 -0.7270 -0.6097 -0.5577 -0.5577 -0.5289 -0.4271 -0.3944 -0.3944 -0.3767 -0.2823 -0.2478 -0.2478 -0.1655 -0.1655 -0.1622 -0.1622 -0.0937 -0.0022 0.0251 0.0251 0.0265 0.0265 0.0701 0.1408 0.1452 0.1452 0.1923 0.2445 0.2445 0.2682 0.2682 0.2762 0.3265 0.3701 0.4768 0.4769 0.4855 0.4890 0.4890 0.5086 0.5384 0.5384 0.5395 0.5395 0.5966 0.5966 0.6462 0.6593 0.6593 0.6608 0.6608 0.6852 0.6966 0.7432 0.7432 0.7446 0.7772 0.7993 0.8087 0.8163 0.8163 0.8329 0.8329 0.8464 0.8864 0.8898 0.9015 0.9015 0.9046 0.9413 0.9413 0.9649 1.0242 1.0242 1.0430 1.0430 1.1216 1.1460 1.1624 1.1624 1.2299 1.2299 1.3131 1.3131 1.3294 1.3295 1.3415 1.3480 1.3480 1.3481 1.3654 1.4003 1.4004 1.4115 1.4552 1.4843 1.4913 1.5158 1.5158 1.5427 1.5427 1.6377 1.6377 1.6683 1.7001 1.7555 1.7556 1.7622 1.7741 1.7741 1.7876 1.7921 1.7921 1.8181 1.8477 1.8477 1.8724 1.8725 1.8904 1.9007 1.9007 1.9630 1.9630 1.9857 2.0361 2.0722 2.0722 2.0939 2.1312 2.1312 2.1474 2.1733 2.1733 2.1738 2.2196 2.2196 2.2304 2.2331 2.2331 2.2353 2.2353 2.2382 2.2382 2.2647 2.2990 2.2990 2.3147 2.3189 2.3355 2.3480 2.3480 2.3821 2.4094 2.4094 2.6706 2.6709 2.8513 2.8513 3.1141 3.1142 3.5342 3.8176 3.8176 3.9865 4.3773 4.3773 4.3999 4.4017 4.5487 4.5487 4.5937 4.8193 5.2472 5.5573 5.5574 5.8753 6.0163 6.0771 6.0941 6.4411 6.5534 6.5535 6.6545 6.6549 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 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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 0.9999 0.9996 0.9996 0.9995 0.9995 0.9995 0.9995 0.9995 0.9995 0.9994 0.9991 0.9991 0.9991 0.9991 0.9982 0.9980 0.9980 0.9980 0.9980 0.9978 0.9978 0.9978 0.9976 0.9976 0.9963 0.9953 0.9953 0.9953 0.9953 0.9827 0.9818 0.0288 0.0288 0.0008 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -9.1322 -5.4846 -4.1583 -2.4297 -2.3338 -2.3338 -2.3338 -2.3338 -2.3338 -2.3338 -1.5748 -1.5696 -1.5695 -1.5254 -1.5254 -1.5254 -1.5254 -1.5254 -1.5253 -1.4795 -0.7123 -0.7123 -0.7123 -0.7123 -0.7123 -0.7123 -0.1951 -0.1951 -0.1951 -0.1951 -0.1951 -0.1951 -0.0607 -0.0607 -0.0124 -0.0124 -0.0124 -0.0124 0.0177 0.0177 0.0177 0.0177 0.0202 0.0202 0.0202 0.0202 0.0202 0.0202 0.3192 0.3192 0.3632 0.3632 0.3632 0.3632 0.3632 0.3632 0.4787 0.4787 0.7634 0.7634 0.7634 0.7634 0.7634 0.7634 0.9633 0.9633 0.9633 0.9633 1.0552 1.0552 1.0552 1.0552 1.0552 1.0552 1.0947 1.2145 1.2498 1.2498 1.3432 1.3432 1.3432 1.3432 1.3432 1.3432 1.3922 1.3922 1.3963 1.3963 1.3963 1.3963 1.4271 1.4271 1.4272 1.4272 1.4589 1.5105 1.5105 1.5105 1.5105 1.5105 1.5105 1.5164 1.5165 1.5165 1.5165 1.5165 1.5165 1.5455 1.5455 1.6350 1.6350 1.7674 1.7674 1.7674 1.7674 1.7674 1.7674 1.9492 1.9492 1.9492 1.9492 1.9492 1.9492 1.9869 1.9869 1.9869 1.9869 1.9869 1.9869 2.0560 2.0560 2.2791 2.2791 2.2867 2.2867 2.2868 2.2868 2.4336 2.4336 2.4336 2.4336 2.4336 2.4336 2.4527 2.4527 2.4991 2.6420 2.6420 2.6420 2.6421 2.6421 2.6421 2.6807 2.6807 2.6807 2.6807 2.6807 2.6807 2.7456 2.7457 2.7457 2.7457 2.7457 2.7457 2.7945 2.7945 2.7945 2.7945 2.7945 2.7945 2.8374 2.8374 2.8614 2.8614 2.8614 2.8614 2.8614 2.8614 2.8768 2.8768 2.9084 2.9084 2.9084 2.9084 2.9084 2.9084 3.0023 3.0023 3.0023 3.0023 3.0158 3.0158 3.0672 3.0672 3.1461 3.1461 3.1461 3.1461 3.1461 3.1461 3.2211 3.9562 3.9565 3.9565 3.9567 3.9567 3.9568 6.1596 6.1598 6.1598 6.1621 6.1621 6.1627 6.3743 7.0809 7.9409 7.9409 8.1776 8.1776 8.1776 8.1776 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9984 0.9984 0.9982 0.9982 0.9982 0.9982 0.9924 0.9924 0.9924 0.9924 0.9924 0.9924 0.9908 0.9908 0.9855 0.9420 0.9420 0.9420 0.9420 0.9420 0.9420 0.9169 0.9169 0.9169 0.9169 0.9169 0.9169 0.8522 0.8522 0.8522 0.8521 0.8521 0.8521 0.7797 0.7797 0.7797 0.7796 0.7796 0.7796 0.6973 0.6973 0.6443 0.6443 0.6443 0.6443 0.6443 0.6443 0.6082 0.6082 0.5311 0.5310 0.5310 0.5310 0.5310 0.5310 0.3069 0.3069 0.3069 0.3069 0.2790 0.2790 0.1880 0.1880 0.0951 0.0951 0.0951 0.0951 0.0951 0.0951 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -9.1322 -5.2524 -3.9361 -3.5358 -2.7866 -2.7865 -2.3846 -2.2216 -1.7880 -1.7880 -1.6694 -1.6694 -1.5745 -1.5716 -1.5700 -1.4072 -1.3001 -1.1487 -1.1487 -1.1251 -0.9910 -0.6988 -0.6988 -0.6537 -0.6040 -0.6040 -0.3970 -0.3970 -0.3417 -0.3298 -0.3298 -0.3038 -0.2161 -0.1916 -0.1916 -0.1197 -0.1197 -0.0783 -0.0783 -0.0114 -0.0114 0.0504 0.0504 0.1737 0.1835 0.1835 0.2197 0.2197 0.2920 0.2920 0.2942 0.3534 0.3534 0.4713 0.4713 0.5122 0.5122 0.6133 0.6673 0.6673 0.6995 0.6995 0.7471 0.7654 0.8973 0.8973 0.9441 0.9441 0.9676 0.9676 0.9740 1.0598 1.0913 1.0995 1.0995 1.1451 1.1587 1.2532 1.2652 1.2652 1.2792 1.2792 1.3071 1.3071 1.3461 1.3551 1.3608 1.3616 1.3616 1.3831 1.3831 1.3975 1.4070 1.4070 1.4148 1.4407 1.4407 1.4436 1.4712 1.4730 1.4997 1.4997 1.5243 1.5243 1.5339 1.5826 1.5826 1.6024 1.6047 1.6047 1.6236 1.6241 1.6259 1.6854 1.6854 1.7286 1.7475 1.8610 1.8610 1.9124 1.9442 1.9442 1.9587 1.9789 1.9789 2.0192 2.0192 2.1133 2.1391 2.1391 2.1526 2.1663 2.2078 2.2173 2.2173 2.2314 2.3166 2.3166 2.3230 2.3383 2.3383 2.3892 2.4001 2.4001 2.4564 2.4617 2.4693 2.4826 2.5029 2.5029 2.5481 2.5481 2.5577 2.5866 2.6417 2.6501 2.6501 2.6686 2.6686 2.7276 2.7276 2.7332 2.7898 2.7898 2.8147 2.8147 2.8220 2.8357 2.8495 2.8495 2.8859 2.8973 2.8973 2.9111 2.9111 2.9858 2.9858 2.9923 3.0084 3.0084 3.0490 3.0490 3.0727 3.0730 3.0730 3.1013 3.1066 3.1207 3.1616 3.1616 3.1877 3.1877 3.2043 3.2639 3.3626 3.3778 3.3814 3.3814 3.5931 3.5931 3.7341 3.8054 3.8055 4.1528 4.6876 4.6876 4.8392 5.0761 5.7644 5.7648 6.0414 6.0414 6.6126 6.7439 6.7439 6.7974 6.9186 6.9242 6.9243 7.2695 7.8464 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 0.9997 0.9996 0.9996 0.9995 0.9995 0.9992 0.9991 0.9991 0.9990 0.9976 0.9976 0.9975 0.9971 0.9971 0.9951 0.9946 0.9946 0.9905 0.9900 0.9892 0.9877 0.9849 0.9849 0.9765 0.9765 0.9742 0.9659 0.9422 0.9374 0.9374 0.9257 0.9257 0.8735 0.8735 0.8671 0.7876 0.7876 0.7430 0.7430 0.7288 0.7009 0.6711 0.6711 0.5864 0.5587 0.5587 0.5244 0.5244 0.3432 0.3432 0.3286 0.2940 0.2940 0.2173 0.2173 0.1797 0.1793 0.1793 0.1413 0.1349 0.1194 0.0826 0.0826 0.0649 0.0649 0.0555 0.0313 0.0119 0.0103 0.0099 0.0099 0.0012 0.0012 0.0003 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 = 0.0000-0.5774 0.0000 ( 33478 PWs) bands (ev): -9.1320 -4.5767 -4.5767 -3.3015 -3.3014 -2.9457 -2.9457 -1.8815 -1.8815 -1.6542 -1.6542 -1.5742 -1.5737 -1.5704 -1.1132 -1.0654 -0.9472 -0.9472 -0.9472 -0.9472 -0.8229 -0.8229 -0.7462 -0.7462 -0.7462 -0.7462 -0.6598 -0.6597 -0.5104 -0.4778 -0.3695 -0.3695 -0.3695 -0.3695 -0.3445 -0.0963 -0.0963 -0.0963 -0.0963 0.0467 0.0467 0.0917 0.0917 0.0917 0.0917 0.1041 0.3623 0.3623 0.3623 0.3623 0.3797 0.3797 0.5369 0.5369 0.5595 0.5595 0.5595 0.5595 0.5635 0.5635 0.6472 0.6472 0.7645 0.8887 0.8887 0.8926 0.8926 0.8983 0.8983 0.9668 0.9668 1.0100 1.0100 1.0100 1.0100 1.0476 1.0476 1.1043 1.1058 1.1058 1.1058 1.1058 1.2559 1.2560 1.2651 1.2651 1.2945 1.2945 1.3550 1.3550 1.3551 1.3551 1.3734 1.3734 1.3793 1.4997 1.5107 1.5107 1.5108 1.5108 1.6073 1.6073 1.6088 1.6089 1.6296 1.6296 1.6701 1.6701 1.6818 1.6818 1.7065 1.7065 1.7066 1.7066 1.8229 1.8229 1.8230 1.8230 1.8341 1.8341 1.8555 1.8557 1.8836 1.9422 1.9840 1.9840 1.9908 1.9910 2.0010 2.0010 2.0286 2.0286 2.0286 2.0286 2.0971 2.0971 2.2171 2.2172 2.2706 2.2706 2.3139 2.3140 2.4187 2.4187 2.4188 2.4188 2.4564 2.4564 2.4926 2.4926 2.5725 2.5725 2.5726 2.5726 2.6071 2.6838 2.6884 2.6884 2.6884 2.6884 2.7343 2.7343 2.7444 2.7445 2.8291 2.8291 2.8660 2.8660 2.9197 2.9197 2.9323 2.9451 2.9488 2.9492 2.9646 2.9646 2.9646 2.9646 3.0373 3.0373 3.0867 3.0867 3.0996 3.1127 3.1127 3.1127 3.1127 3.2057 3.2554 3.2554 3.2554 3.2554 3.3288 3.3578 3.8031 3.8032 3.8035 4.1484 4.1499 4.4671 4.4671 4.4671 4.4671 4.9374 4.9374 4.9374 4.9374 5.0204 5.3674 5.3796 5.6261 5.6464 5.6470 5.6558 6.1311 6.1311 6.1311 6.1311 7.2117 7.4616 7.5539 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9991 0.9991 0.9985 0.9985 0.9977 0.9977 0.9934 0.9934 0.9934 0.9934 0.9905 0.9905 0.9864 0.9864 0.9702 0.9702 0.9702 0.9702 0.9584 0.9145 0.9109 0.9109 0.9109 0.9109 0.8659 0.8659 0.8537 0.8537 0.7145 0.7145 0.6336 0.6336 0.5028 0.5028 0.4715 0.4395 0.4305 0.4295 0.3924 0.3924 0.3924 0.3924 0.2379 0.2379 0.1600 0.1599 0.1434 0.1280 0.1280 0.1280 0.1280 0.0548 0.0340 0.0340 0.0340 0.0340 0.0166 0.0125 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1443 0.0000 ( 33553 PWs) bands (ev): -9.1322 -5.2524 -3.9361 -3.5358 -2.7866 -2.7865 -2.3846 -2.2216 -1.7880 -1.7880 -1.6694 -1.6694 -1.5745 -1.5716 -1.5700 -1.4072 -1.3001 -1.1487 -1.1487 -1.1251 -0.9910 -0.6988 -0.6988 -0.6537 -0.6040 -0.6040 -0.3970 -0.3970 -0.3417 -0.3298 -0.3298 -0.3038 -0.2161 -0.1916 -0.1916 -0.1197 -0.1197 -0.0783 -0.0783 -0.0114 -0.0114 0.0504 0.0504 0.1737 0.1835 0.1835 0.2197 0.2197 0.2920 0.2920 0.2942 0.3534 0.3534 0.4713 0.4713 0.5122 0.5122 0.6133 0.6673 0.6673 0.6995 0.6995 0.7471 0.7654 0.8973 0.8973 0.9441 0.9441 0.9676 0.9676 0.9740 1.0598 1.0913 1.0995 1.0995 1.1451 1.1587 1.2532 1.2652 1.2652 1.2792 1.2792 1.3071 1.3071 1.3461 1.3551 1.3608 1.3616 1.3616 1.3831 1.3831 1.3975 1.4070 1.4070 1.4148 1.4407 1.4407 1.4436 1.4712 1.4730 1.4997 1.4997 1.5243 1.5243 1.5339 1.5826 1.5826 1.6024 1.6047 1.6047 1.6236 1.6241 1.6259 1.6854 1.6854 1.7286 1.7475 1.8610 1.8610 1.9124 1.9442 1.9442 1.9587 1.9789 1.9789 2.0192 2.0192 2.1133 2.1391 2.1391 2.1526 2.1663 2.2078 2.2173 2.2173 2.2314 2.3166 2.3166 2.3230 2.3383 2.3383 2.3892 2.4001 2.4001 2.4564 2.4617 2.4693 2.4826 2.5029 2.5029 2.5481 2.5481 2.5577 2.5866 2.6417 2.6501 2.6501 2.6686 2.6686 2.7276 2.7276 2.7332 2.7898 2.7898 2.8147 2.8147 2.8220 2.8357 2.8495 2.8495 2.8859 2.8973 2.8973 2.9111 2.9111 2.9858 2.9858 2.9923 3.0084 3.0084 3.0490 3.0490 3.0727 3.0730 3.0730 3.1013 3.1066 3.1207 3.1616 3.1616 3.1877 3.1877 3.2043 3.2639 3.3626 3.3778 3.3814 3.3814 3.5931 3.5931 3.7341 3.8054 3.8055 4.1528 4.6876 4.6876 4.8392 5.0761 5.7644 5.7648 6.0414 6.0414 6.6126 6.7439 6.7439 6.7974 6.9186 6.9242 6.9243 7.2695 7.8463 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 0.9997 0.9996 0.9996 0.9995 0.9995 0.9992 0.9991 0.9991 0.9990 0.9976 0.9976 0.9975 0.9971 0.9971 0.9951 0.9946 0.9946 0.9905 0.9900 0.9892 0.9877 0.9849 0.9849 0.9765 0.9765 0.9742 0.9659 0.9422 0.9374 0.9374 0.9257 0.9257 0.8735 0.8735 0.8671 0.7876 0.7876 0.7430 0.7430 0.7288 0.7009 0.6711 0.6711 0.5864 0.5587 0.5587 0.5244 0.5244 0.3432 0.3432 0.3286 0.2940 0.2940 0.2173 0.2173 0.1797 0.1793 0.1793 0.1413 0.1349 0.1194 0.0826 0.0826 0.0649 0.0649 0.0555 0.0313 0.0119 0.0103 0.0099 0.0099 0.0012 0.0012 0.0003 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 = 0.2500 0.4330 0.0000 ( 33457 PWs) bands (ev): -9.1320 -4.7979 -3.9337 -3.9337 -3.5064 -2.7183 -2.7182 -1.8304 -1.8101 -1.8101 -1.5742 -1.5732 -1.5710 -1.1820 -1.1820 -1.0961 -1.0961 -1.0650 -1.0650 -0.9779 -0.9779 -0.9672 -0.8734 -0.7222 -0.6807 -0.5449 -0.4927 -0.4927 -0.4661 -0.4661 -0.4288 -0.4288 -0.3508 -0.3277 -0.3277 -0.2306 -0.2306 -0.2178 -0.1603 -0.0499 0.0737 0.0737 0.1448 0.1534 0.1723 0.1724 0.2941 0.2941 0.3180 0.4389 0.4389 0.4744 0.4744 0.5339 0.5386 0.5464 0.5879 0.5879 0.6959 0.6959 0.7148 0.7148 0.7357 0.7357 0.7692 0.8728 0.8728 0.9116 0.9206 0.9295 0.9626 1.0736 1.0736 1.0837 1.0837 1.1033 1.1086 1.1517 1.1517 1.1518 1.1519 1.1897 1.1898 1.2354 1.2354 1.2792 1.2821 1.2886 1.2886 1.2913 1.2913 1.3460 1.3551 1.3859 1.3925 1.4286 1.4286 1.4427 1.4800 1.4801 1.4891 1.5039 1.5039 1.5414 1.5469 1.5521 1.6296 1.6370 1.6370 1.6415 1.6415 1.6535 1.6535 1.7844 1.7937 1.7937 1.8772 1.8773 1.9169 1.9234 1.9523 1.9541 1.9542 1.9729 1.9827 1.9924 1.9924 2.0017 2.0017 2.0192 2.0762 2.0762 2.1201 2.1352 2.2088 2.2089 2.3152 2.3152 2.3249 2.3249 2.3311 2.3365 2.3603 2.3911 2.3911 2.3972 2.3973 2.4480 2.5000 2.5000 2.5041 2.5041 2.5334 2.5334 2.5452 2.5679 2.5679 2.5785 2.6002 2.6002 2.6469 2.6598 2.7437 2.7438 2.8468 2.8468 2.8816 2.8816 2.9172 2.9520 2.9914 2.9914 2.9972 3.0125 3.0188 3.0188 3.0291 3.0304 3.0304 3.0602 3.0779 3.0779 3.1298 3.1395 3.1395 3.1668 3.1668 3.1993 3.2541 3.2652 3.2652 3.2992 3.2996 3.5272 3.5272 3.6971 3.6971 3.9321 4.1900 4.1900 4.5361 4.7455 4.7463 4.7463 4.7475 4.8682 4.8682 5.0132 5.0282 5.5272 5.6897 5.6898 6.1655 6.2638 6.2778 6.2814 6.6906 6.7411 6.7412 6.8673 7.0837 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 0.9999 0.9998 0.9998 0.9997 0.9996 0.9992 0.9992 0.9977 0.9977 0.9974 0.9974 0.9973 0.9971 0.9963 0.9950 0.9950 0.9947 0.9947 0.9912 0.9854 0.9853 0.9847 0.9847 0.9797 0.9797 0.9772 0.9715 0.9715 0.9684 0.9611 0.9611 0.9393 0.9315 0.8546 0.8545 0.6770 0.6770 0.5969 0.5969 0.5092 0.4228 0.3305 0.3305 0.3179 0.2857 0.2730 0.2730 0.2529 0.2505 0.2505 0.1988 0.1721 0.1721 0.1101 0.1010 0.1010 0.0787 0.0787 0.0582 0.0345 0.0310 0.0310 0.0222 0.0222 0.0023 0.0023 0.0004 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): -9.1320 -4.7979 -3.9337 -3.9337 -3.5064 -2.7183 -2.7182 -1.8304 -1.8101 -1.8101 -1.5741 -1.5732 -1.5710 -1.1820 -1.1820 -1.0961 -1.0961 -1.0650 -1.0650 -0.9779 -0.9779 -0.9672 -0.8734 -0.7222 -0.6807 -0.5449 -0.4927 -0.4927 -0.4661 -0.4661 -0.4288 -0.4288 -0.3508 -0.3277 -0.3277 -0.2306 -0.2306 -0.2178 -0.1603 -0.0499 0.0737 0.0737 0.1448 0.1534 0.1723 0.1724 0.2941 0.2941 0.3180 0.4389 0.4389 0.4744 0.4744 0.5339 0.5386 0.5464 0.5879 0.5879 0.6959 0.6959 0.7148 0.7148 0.7357 0.7357 0.7692 0.8728 0.8728 0.9116 0.9206 0.9295 0.9626 1.0736 1.0736 1.0837 1.0837 1.1033 1.1086 1.1517 1.1517 1.1518 1.1519 1.1897 1.1898 1.2354 1.2354 1.2792 1.2821 1.2886 1.2886 1.2913 1.2913 1.3460 1.3551 1.3859 1.3925 1.4286 1.4286 1.4427 1.4800 1.4801 1.4891 1.5039 1.5039 1.5414 1.5469 1.5521 1.6296 1.6370 1.6370 1.6415 1.6415 1.6535 1.6535 1.7844 1.7937 1.7937 1.8772 1.8773 1.9169 1.9234 1.9523 1.9541 1.9542 1.9729 1.9827 1.9924 1.9924 2.0017 2.0017 2.0192 2.0762 2.0762 2.1201 2.1352 2.2088 2.2089 2.3152 2.3152 2.3249 2.3249 2.3311 2.3365 2.3603 2.3911 2.3911 2.3972 2.3973 2.4480 2.5000 2.5000 2.5041 2.5041 2.5334 2.5334 2.5452 2.5679 2.5679 2.5785 2.6002 2.6002 2.6469 2.6598 2.7437 2.7438 2.8468 2.8468 2.8816 2.8816 2.9172 2.9520 2.9914 2.9914 2.9972 3.0125 3.0188 3.0188 3.0291 3.0304 3.0304 3.0602 3.0779 3.0779 3.1298 3.1395 3.1395 3.1668 3.1668 3.1993 3.2541 3.2652 3.2652 3.2992 3.2996 3.5272 3.5272 3.6971 3.6971 3.9321 4.1900 4.1900 4.5361 4.7455 4.7463 4.7463 4.7475 4.8682 4.8682 5.0132 5.0282 5.5272 5.6897 5.6898 6.1655 6.2638 6.2778 6.2814 6.6906 6.7411 6.7412 6.8673 7.0843 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 0.9999 0.9998 0.9998 0.9997 0.9996 0.9992 0.9992 0.9977 0.9977 0.9974 0.9974 0.9973 0.9971 0.9963 0.9950 0.9950 0.9947 0.9947 0.9912 0.9854 0.9853 0.9847 0.9847 0.9797 0.9797 0.9772 0.9715 0.9715 0.9684 0.9611 0.9611 0.9393 0.9315 0.8546 0.8545 0.6770 0.6770 0.5969 0.5969 0.5092 0.4228 0.3305 0.3305 0.3179 0.2857 0.2730 0.2730 0.2529 0.2505 0.2505 0.1988 0.1721 0.1721 0.1101 0.1010 0.1010 0.0787 0.0787 0.0582 0.0345 0.0310 0.0310 0.0222 0.0222 0.0023 0.0023 0.0004 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): -9.1322 -5.2524 -3.9361 -3.5358 -2.7866 -2.7866 -2.3846 -2.2216 -1.7880 -1.7880 -1.6694 -1.6694 -1.5745 -1.5716 -1.5700 -1.4072 -1.3001 -1.1487 -1.1487 -1.1251 -0.9910 -0.6988 -0.6988 -0.6537 -0.6040 -0.6040 -0.3970 -0.3970 -0.3417 -0.3298 -0.3298 -0.3038 -0.2161 -0.1916 -0.1916 -0.1197 -0.1197 -0.0783 -0.0783 -0.0114 -0.0114 0.0504 0.0504 0.1737 0.1835 0.1835 0.2197 0.2197 0.2920 0.2920 0.2942 0.3534 0.3534 0.4713 0.4713 0.5122 0.5122 0.6133 0.6673 0.6673 0.6995 0.6995 0.7471 0.7654 0.8973 0.8973 0.9441 0.9441 0.9676 0.9676 0.9740 1.0598 1.0913 1.0995 1.0995 1.1451 1.1587 1.2532 1.2652 1.2652 1.2792 1.2792 1.3071 1.3071 1.3461 1.3551 1.3608 1.3616 1.3616 1.3831 1.3831 1.3975 1.4070 1.4070 1.4148 1.4407 1.4407 1.4436 1.4712 1.4730 1.4997 1.4997 1.5243 1.5243 1.5339 1.5826 1.5826 1.6024 1.6047 1.6047 1.6236 1.6241 1.6259 1.6854 1.6854 1.7286 1.7475 1.8610 1.8610 1.9124 1.9442 1.9442 1.9587 1.9789 1.9789 2.0192 2.0192 2.1133 2.1391 2.1391 2.1526 2.1663 2.2078 2.2173 2.2173 2.2314 2.3166 2.3166 2.3230 2.3383 2.3383 2.3892 2.4001 2.4001 2.4564 2.4617 2.4693 2.4826 2.5029 2.5029 2.5481 2.5481 2.5577 2.5866 2.6417 2.6501 2.6501 2.6686 2.6686 2.7276 2.7276 2.7332 2.7898 2.7898 2.8147 2.8147 2.8220 2.8357 2.8495 2.8495 2.8859 2.8973 2.8973 2.9111 2.9111 2.9858 2.9858 2.9923 3.0084 3.0084 3.0490 3.0490 3.0727 3.0730 3.0730 3.1013 3.1066 3.1207 3.1616 3.1616 3.1877 3.1877 3.2043 3.2639 3.3626 3.3778 3.3814 3.3814 3.5931 3.5931 3.7341 3.8054 3.8055 4.1528 4.6876 4.6876 4.8392 5.0761 5.7644 5.7648 6.0414 6.0414 6.6126 6.7439 6.7439 6.7974 6.9186 6.9242 6.9243 7.2695 7.8463 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 0.9997 0.9996 0.9996 0.9995 0.9995 0.9992 0.9991 0.9991 0.9990 0.9976 0.9976 0.9975 0.9971 0.9971 0.9951 0.9946 0.9946 0.9905 0.9900 0.9892 0.9877 0.9849 0.9849 0.9765 0.9765 0.9742 0.9659 0.9422 0.9374 0.9374 0.9257 0.9257 0.8735 0.8735 0.8671 0.7876 0.7876 0.7430 0.7430 0.7288 0.7009 0.6711 0.6711 0.5864 0.5587 0.5587 0.5244 0.5244 0.3432 0.3432 0.3286 0.2940 0.2940 0.2173 0.2173 0.1797 0.1793 0.1793 0.1413 0.1349 0.1194 0.0826 0.0826 0.0649 0.0649 0.0555 0.0313 0.0119 0.0103 0.0099 0.0099 0.0012 0.0012 0.0003 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 =-0.5000-0.2887 0.0000 ( 33478 PWs) bands (ev): -9.1320 -4.5767 -4.5767 -3.3015 -3.3014 -2.9457 -2.9457 -1.8815 -1.8815 -1.6542 -1.6542 -1.5742 -1.5737 -1.5704 -1.1132 -1.0654 -0.9472 -0.9472 -0.9472 -0.9472 -0.8229 -0.8229 -0.7462 -0.7462 -0.7462 -0.7462 -0.6598 -0.6597 -0.5104 -0.4778 -0.3695 -0.3695 -0.3695 -0.3695 -0.3445 -0.0963 -0.0963 -0.0963 -0.0963 0.0467 0.0467 0.0917 0.0917 0.0917 0.0917 0.1041 0.3623 0.3623 0.3623 0.3623 0.3797 0.3797 0.5369 0.5369 0.5595 0.5595 0.5595 0.5595 0.5635 0.5635 0.6472 0.6472 0.7645 0.8887 0.8887 0.8926 0.8926 0.8983 0.8983 0.9668 0.9668 1.0100 1.0100 1.0100 1.0100 1.0476 1.0476 1.1043 1.1058 1.1058 1.1058 1.1058 1.2559 1.2560 1.2651 1.2651 1.2945 1.2945 1.3550 1.3550 1.3551 1.3551 1.3734 1.3734 1.3793 1.4997 1.5107 1.5107 1.5108 1.5108 1.6073 1.6073 1.6088 1.6089 1.6296 1.6296 1.6701 1.6701 1.6818 1.6818 1.7065 1.7065 1.7066 1.7066 1.8229 1.8229 1.8230 1.8230 1.8341 1.8341 1.8555 1.8557 1.8836 1.9422 1.9840 1.9840 1.9908 1.9910 2.0010 2.0010 2.0286 2.0286 2.0286 2.0286 2.0971 2.0971 2.2171 2.2172 2.2706 2.2706 2.3139 2.3140 2.4187 2.4187 2.4188 2.4188 2.4564 2.4564 2.4926 2.4926 2.5725 2.5725 2.5726 2.5726 2.6071 2.6838 2.6884 2.6884 2.6884 2.6884 2.7343 2.7343 2.7444 2.7445 2.8291 2.8291 2.8660 2.8660 2.9197 2.9197 2.9323 2.9451 2.9488 2.9492 2.9646 2.9646 2.9646 2.9646 3.0373 3.0373 3.0867 3.0867 3.0996 3.1127 3.1127 3.1127 3.1127 3.2057 3.2554 3.2554 3.2554 3.2554 3.3288 3.3578 3.8031 3.8032 3.8035 4.1484 4.1499 4.4671 4.4671 4.4671 4.4671 4.9374 4.9374 4.9374 4.9374 5.0204 5.3674 5.3796 5.6261 5.6464 5.6470 5.6558 6.1311 6.1311 6.1311 6.1311 7.2117 7.4616 7.5539 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9991 0.9991 0.9985 0.9985 0.9977 0.9977 0.9934 0.9934 0.9934 0.9934 0.9905 0.9905 0.9864 0.9864 0.9702 0.9702 0.9702 0.9702 0.9584 0.9145 0.9109 0.9109 0.9109 0.9109 0.8659 0.8659 0.8537 0.8537 0.7145 0.7145 0.6336 0.6336 0.5028 0.5028 0.4715 0.4395 0.4305 0.4295 0.3924 0.3924 0.3924 0.3924 0.2379 0.2379 0.1600 0.1599 0.1434 0.1280 0.1280 0.1280 0.1280 0.0548 0.0340 0.0340 0.0340 0.0340 0.0166 0.0125 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 33457 PWs) bands (ev): -9.1320 -4.7979 -3.9337 -3.9337 -3.5064 -2.7183 -2.7182 -1.8304 -1.8101 -1.8101 -1.5741 -1.5732 -1.5710 -1.1820 -1.1820 -1.0961 -1.0961 -1.0650 -1.0650 -0.9779 -0.9779 -0.9672 -0.8734 -0.7222 -0.6807 -0.5449 -0.4927 -0.4927 -0.4661 -0.4661 -0.4288 -0.4288 -0.3508 -0.3277 -0.3277 -0.2306 -0.2306 -0.2178 -0.1603 -0.0499 0.0737 0.0737 0.1448 0.1534 0.1723 0.1724 0.2941 0.2941 0.3180 0.4389 0.4389 0.4744 0.4744 0.5339 0.5386 0.5464 0.5879 0.5879 0.6959 0.6959 0.7148 0.7148 0.7357 0.7357 0.7692 0.8728 0.8728 0.9116 0.9206 0.9295 0.9626 1.0736 1.0736 1.0837 1.0837 1.1033 1.1086 1.1517 1.1517 1.1518 1.1519 1.1897 1.1898 1.2354 1.2354 1.2792 1.2821 1.2886 1.2886 1.2913 1.2913 1.3460 1.3551 1.3859 1.3925 1.4286 1.4286 1.4427 1.4800 1.4801 1.4891 1.5039 1.5039 1.5414 1.5469 1.5521 1.6296 1.6370 1.6370 1.6415 1.6415 1.6535 1.6535 1.7844 1.7937 1.7937 1.8772 1.8773 1.9169 1.9234 1.9523 1.9541 1.9542 1.9729 1.9827 1.9924 1.9924 2.0017 2.0017 2.0192 2.0762 2.0762 2.1201 2.1352 2.2088 2.2089 2.3152 2.3152 2.3249 2.3249 2.3311 2.3365 2.3603 2.3911 2.3911 2.3972 2.3973 2.4480 2.5000 2.5000 2.5041 2.5041 2.5334 2.5334 2.5452 2.5679 2.5679 2.5785 2.6002 2.6002 2.6469 2.6598 2.7437 2.7438 2.8468 2.8468 2.8816 2.8816 2.9172 2.9520 2.9914 2.9914 2.9972 3.0125 3.0188 3.0188 3.0291 3.0304 3.0304 3.0602 3.0779 3.0779 3.1298 3.1395 3.1395 3.1668 3.1668 3.1993 3.2541 3.2652 3.2652 3.2992 3.2996 3.5272 3.5272 3.6971 3.6971 3.9321 4.1900 4.1900 4.5361 4.7455 4.7463 4.7463 4.7475 4.8682 4.8682 5.0132 5.0282 5.5272 5.6897 5.6898 6.1655 6.2638 6.2778 6.2814 6.6906 6.7411 6.7412 6.8673 7.0837 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 0.9999 0.9998 0.9998 0.9997 0.9996 0.9992 0.9992 0.9977 0.9977 0.9974 0.9974 0.9973 0.9971 0.9963 0.9950 0.9950 0.9947 0.9947 0.9912 0.9854 0.9853 0.9847 0.9847 0.9797 0.9797 0.9772 0.9715 0.9715 0.9684 0.9611 0.9611 0.9393 0.9315 0.8546 0.8545 0.6770 0.6770 0.5969 0.5969 0.5092 0.4228 0.3305 0.3305 0.3179 0.2857 0.2730 0.2730 0.2529 0.2505 0.2505 0.1988 0.1721 0.1721 0.1101 0.1010 0.1010 0.0787 0.0787 0.0582 0.0345 0.0310 0.0310 0.0222 0.0222 0.0023 0.0023 0.0004 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): -9.1320 -4.5767 -4.5767 -3.3015 -3.3014 -2.9457 -2.9457 -1.8815 -1.8815 -1.6542 -1.6542 -1.5741 -1.5738 -1.5705 -1.1132 -1.0654 -0.9472 -0.9472 -0.9472 -0.9472 -0.8229 -0.8229 -0.7462 -0.7462 -0.7462 -0.7462 -0.6598 -0.6597 -0.5104 -0.4778 -0.3695 -0.3695 -0.3695 -0.3695 -0.3445 -0.0963 -0.0963 -0.0963 -0.0963 0.0467 0.0467 0.0917 0.0917 0.0917 0.0917 0.1041 0.3623 0.3623 0.3623 0.3623 0.3797 0.3797 0.5369 0.5369 0.5595 0.5595 0.5595 0.5595 0.5635 0.5635 0.6472 0.6472 0.7645 0.8887 0.8887 0.8926 0.8926 0.8983 0.8983 0.9668 0.9668 1.0100 1.0100 1.0100 1.0100 1.0476 1.0476 1.1043 1.1058 1.1058 1.1058 1.1058 1.2559 1.2560 1.2651 1.2651 1.2945 1.2945 1.3550 1.3550 1.3551 1.3551 1.3734 1.3734 1.3793 1.4997 1.5107 1.5107 1.5108 1.5108 1.6073 1.6073 1.6088 1.6089 1.6296 1.6296 1.6701 1.6701 1.6818 1.6818 1.7065 1.7065 1.7066 1.7066 1.8229 1.8229 1.8230 1.8230 1.8341 1.8341 1.8555 1.8557 1.8836 1.9422 1.9840 1.9840 1.9908 1.9910 2.0010 2.0010 2.0286 2.0286 2.0286 2.0286 2.0971 2.0971 2.2171 2.2172 2.2706 2.2706 2.3139 2.3140 2.4187 2.4187 2.4188 2.4188 2.4564 2.4564 2.4926 2.4926 2.5725 2.5725 2.5726 2.5726 2.6071 2.6838 2.6884 2.6884 2.6884 2.6884 2.7343 2.7343 2.7444 2.7445 2.8291 2.8291 2.8660 2.8660 2.9197 2.9197 2.9323 2.9451 2.9488 2.9492 2.9646 2.9646 2.9646 2.9646 3.0373 3.0373 3.0867 3.0867 3.0996 3.1127 3.1127 3.1127 3.1127 3.2057 3.2554 3.2554 3.2554 3.2554 3.3288 3.3578 3.8031 3.8032 3.8035 4.1484 4.1499 4.4671 4.4671 4.4671 4.4671 4.9374 4.9374 4.9374 4.9374 5.0204 5.3674 5.3796 5.6261 5.6464 5.6470 5.6558 6.1311 6.1311 6.1311 6.1311 7.2117 7.4616 7.5539 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9997 0.9997 0.9991 0.9991 0.9985 0.9985 0.9977 0.9977 0.9934 0.9934 0.9934 0.9934 0.9905 0.9905 0.9864 0.9864 0.9702 0.9702 0.9702 0.9702 0.9584 0.9145 0.9109 0.9109 0.9109 0.9109 0.8659 0.8659 0.8537 0.8537 0.7145 0.7145 0.6336 0.6336 0.5028 0.5028 0.4715 0.4395 0.4305 0.4295 0.3924 0.3924 0.3924 0.3924 0.2379 0.2379 0.1600 0.1599 0.1434 0.1280 0.1280 0.1280 0.1280 0.0548 0.0340 0.0340 0.0340 0.0340 0.0166 0.0125 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9208 ev ! total energy = -6779.07885109 Ry Harris-Foulkes estimate = -6779.07885109 Ry estimated scf accuracy < 6.4E-09 Ry total all-electron energy = -109648.944328 Ry The total energy is the sum of the following terms: one-electron contribution = -18318.80209748 Ry hartree contribution = 9567.65412442 Ry xc contribution = -1524.01841778 Ry ewald contribution = 6619.93231873 Ry one-center paw contrib. = -3123.68717231 Ry -> PAW hartree energy AE = 241.29499790 Ry -> PAW hartree energy PS = -240.25497410 Ry -> PAW xc energy AE = -389.21095843 Ry -> PAW xc energy PS = 128.41169295 Ry -> total E_H with PAW = 9568.69414823 Ry -> total E_XC with PAW = -1784.81768325 Ry smearing contrib. (-TS) = -0.15760667 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.24 Bohr mag/cell convergence has been achieved in 39 iterations negative rho (up, down): 1.287E-04 7.718E-05 ----------------------------------------------- Non-local corr. energy = 19.60167825 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00001133 0.00000363 0.00231258 atom 2 type 1 force = 0.00000799 0.00000755 0.00231172 atom 3 type 1 force = -0.00000024 0.00000001 0.00228554 atom 4 type 1 force = -0.00001134 0.00000480 0.00231353 atom 5 type 1 force = 0.00000036 -0.00000121 0.00235780 atom 6 type 1 force = -0.00000347 -0.00001193 0.00231274 atom 7 type 1 force = -0.00000048 0.00000253 0.00228884 atom 8 type 1 force = -0.00000802 0.00000719 0.00231152 atom 9 type 1 force = 0.00000394 -0.00001181 0.00231145 atom 10 type 1 force = 0.00000047 -0.00000271 -0.00050625 atom 11 type 1 force = -0.00000243 0.00000067 -0.00050742 atom 12 type 1 force = 0.00000261 0.00000276 -0.00049301 atom 13 type 1 force = 0.00000670 -0.00000136 -0.00049965 atom 14 type 1 force = 0.00000474 0.00000289 -0.00051026 atom 15 type 1 force = 0.00000306 0.00000692 -0.00050279 atom 16 type 1 force = -0.00000730 -0.00000388 -0.00049904 atom 17 type 1 force = -0.00000261 -0.00000535 -0.00049393 atom 18 type 1 force = -0.00000589 0.00000018 -0.00049430 atom 19 type 1 force = 0.00000805 0.00000062 0.00049984 atom 20 type 1 force = 0.00000453 0.00000654 0.00050007 atom 21 type 1 force = 0.00000181 0.00000078 0.00048088 atom 22 type 1 force = -0.00000368 0.00000061 0.00048324 atom 23 type 1 force = -0.00000408 -0.00000099 0.00048474 atom 24 type 1 force = -0.00000042 -0.00000454 0.00048364 atom 25 type 1 force = -0.00000429 -0.00000217 0.00050179 atom 26 type 1 force = -0.00000059 0.00000036 0.00048543 atom 27 type 1 force = -0.00000082 -0.00000170 0.00048401 atom 28 type 1 force = 0.00000645 0.00000215 -0.00231645 atom 29 type 1 force = 0.00000482 0.00000350 -0.00231714 atom 30 type 1 force = -0.00000131 -0.00000013 -0.00228505 atom 31 type 1 force = -0.00000480 0.00000499 -0.00231702 atom 32 type 1 force = 0.00000296 0.00000041 -0.00234544 atom 33 type 1 force = 0.00000181 -0.00000593 -0.00231639 atom 34 type 1 force = -0.00000171 -0.00000023 -0.00226968 atom 35 type 1 force = -0.00000794 0.00000333 -0.00231536 atom 36 type 1 force = -0.00000015 -0.00000850 -0.00231417 atom 37 type 2 force = 0.00002026 -0.00001185 0.00055195 atom 38 type 3 force = 0.00031630 0.00017674 0.00015324 atom 39 type 3 force = -0.00034140 0.00019707 0.00016107 atom 40 type 3 force = 0.00000506 -0.00036209 0.00015319 atom 41 type 3 force = -0.00000028 0.00000016 -0.00092543 The non-local contrib. to forces atom 1 type 1 force = -0.00000987 -0.00002579 0.08971272 atom 2 type 1 force = -0.00002845 0.00000361 0.08971235 atom 3 type 1 force = -0.00000067 -0.00000019 0.08983122 atom 4 type 1 force = 0.00000964 -0.00002490 0.08971483 atom 5 type 1 force = 0.00000040 -0.00000143 0.08944109 atom 6 type 1 force = -0.00001850 0.00002121 0.08971390 atom 7 type 1 force = 0.00000014 0.00000232 0.08982907 atom 8 type 1 force = 0.00002826 0.00000384 0.08971202 atom 9 type 1 force = 0.00001935 0.00002142 0.08971180 atom 10 type 1 force = 0.00000033 -0.00000380 0.00099878 atom 11 type 1 force = -0.00000356 0.00000136 0.00099748 atom 12 type 1 force = -0.00000059 0.00000041 0.00100965 atom 13 type 1 force = 0.00000608 -0.00000076 0.00100495 atom 14 type 1 force = 0.00000587 0.00000353 0.00099423 atom 15 type 1 force = 0.00000310 0.00000583 0.00100245 atom 16 type 1 force = -0.00000639 -0.00000322 0.00100600 atom 17 type 1 force = -0.00000234 -0.00000142 0.00100880 atom 18 type 1 force = -0.00000246 -0.00000187 0.00100744 atom 19 type 1 force = 0.00000773 0.00000050 -0.00099951 atom 20 type 1 force = 0.00000458 0.00000658 -0.00099873 atom 21 type 1 force = 0.00000594 0.00000309 -0.00102143 atom 22 type 1 force = -0.00000362 -0.00000428 -0.00101894 atom 23 type 1 force = -0.00000674 -0.00000251 -0.00101988 atom 24 type 1 force = -0.00000475 -0.00000184 -0.00101891 atom 25 type 1 force = -0.00000428 -0.00000229 -0.00099747 atom 26 type 1 force = 0.00000227 -0.00000139 -0.00102036 atom 27 type 1 force = -0.00000099 0.00000187 -0.00102129 atom 28 type 1 force = -0.00000172 0.00000747 -0.08973549 atom 29 type 1 force = 0.00000579 -0.00000612 -0.08973565 atom 30 type 1 force = -0.00000168 -0.00000005 -0.08974355 atom 31 type 1 force = 0.00000334 0.00001069 -0.08973500 atom 32 type 1 force = 0.00000332 0.00000095 -0.08962265 atom 33 type 1 force = 0.00001063 -0.00000171 -0.08973451 atom 34 type 1 force = -0.00000174 -0.00000070 -0.08980190 atom 35 type 1 force = -0.00000904 -0.00000624 -0.08973304 atom 36 type 1 force = -0.00000924 -0.00000464 -0.08973188 atom 37 type 2 force = 0.00002470 -0.00001449 0.00000856 atom 38 type 3 force = -0.06392860 -0.03691093 -0.02610236 atom 39 type 3 force = 0.06393349 -0.03691204 -0.02610504 atom 40 type 3 force = 0.00000151 0.07381923 -0.02610235 atom 41 type 3 force = -0.00000006 0.00000003 0.07825846 The ionic contribution to forces atom 1 type 1 force = -0.01781055 -0.03017420 108.15914416 atom 2 type 1 force = -0.03503207 -0.00034067 108.15914475 atom 3 type 1 force = -0.00000432 0.00000550 108.19225329 atom 4 type 1 force = 0.01780572 -0.03017229 108.15914432 atom 5 type 1 force = -0.00000054 -0.00000079 108.08765425 atom 6 type 1 force = -0.01722116 0.03051014 108.15914685 atom 7 type 1 force = 0.00000546 -0.00000360 108.19339013 atom 8 type 1 force = 0.03503226 -0.00033654 108.15914724 atom 9 type 1 force = 0.01722539 0.03051318 108.15914753 atom 10 type 1 force = -0.00000102 -0.00605372 36.06528381 atom 11 type 1 force = -0.00524045 0.00302068 36.06528059 atom 12 type 1 force = -0.00090274 -0.00051357 36.07341474 atom 13 type 1 force = 0.00430099 -0.00248649 36.07197768 atom 14 type 1 force = 0.00523599 0.00302188 36.06528174 atom 15 type 1 force = 0.00000088 0.00497056 36.07198134 atom 16 type 1 force = -0.00430142 -0.00248411 36.07197818 atom 17 type 1 force = 0.00000552 0.00103527 36.07341100 atom 18 type 1 force = 0.00090225 -0.00051166 36.07341938 atom 19 type 1 force = 0.00487549 -0.00281224 -36.06596148 atom 20 type 1 force = -0.00000056 0.00562463 -36.06596268 atom 21 type 1 force = 0.00098173 0.00056932 -36.07309654 atom 22 type 1 force = 0.00000611 -0.00113022 -36.07309667 atom 23 type 1 force = 0.00387150 0.00222756 -36.07161913 atom 24 type 1 force = -0.00098406 0.00057260 -36.07309911 atom 25 type 1 force = -0.00488158 -0.00281038 -36.06596127 atom 26 type 1 force = -0.00387159 0.00222530 -36.07161485 atom 27 type 1 force = 0.00000417 -0.00446659 -36.07161461 atom 28 type 1 force = -0.01636235 -0.02696771 -108.15895545 atom 29 type 1 force = -0.03153206 -0.00068717 -108.15895036 atom 30 type 1 force = -0.00000415 0.00000219 -108.18842703 atom 31 type 1 force = 0.01635621 -0.02696665 -108.15895412 atom 32 type 1 force = -0.00000041 0.00000054 -108.09531033 atom 33 type 1 force = -0.01517076 0.02765063 -108.15895532 atom 34 type 1 force = 0.00000512 -0.00000256 -108.19071604 atom 35 type 1 force = 0.03153215 -0.00068193 -108.15895282 atom 36 type 1 force = 0.01517486 0.02765312 -108.15895596 atom 37 type 2 force = 0.00010765 -0.00006296 -0.00296466 atom 38 type 3 force = 1.82727574 1.05500709 -0.19292837 atom 39 type 3 force = -1.82736020 1.05502744 -0.19288070 atom 40 type 3 force = -0.00002551 -2.10997021 -0.19292868 atom 41 type 3 force = 0.00000232 -0.00000136 0.58170518 The local contribution to forces atom 1 type 1 force = 0.01782959 0.03020525 -108.23241464 atom 2 type 1 force = 0.03507112 0.00034356 -108.23241434 atom 3 type 1 force = 0.00000561 -0.00000523 -108.26567887 atom 4 type 1 force = -0.01782484 0.03020131 -108.23241797 atom 5 type 1 force = -0.00000025 0.00000367 -108.16058400 atom 6 type 1 force = 0.01724081 -0.03054204 -108.23241861 atom 7 type 1 force = -0.00000522 -0.00000143 -108.26680953 atom 8 type 1 force = -0.03507061 0.00033946 -108.23241559 atom 9 type 1 force = -0.01724644 -0.03054528 -108.23241563 atom 10 type 1 force = 0.00000024 0.00605195 -36.07029546 atom 11 type 1 force = 0.00523937 -0.00301864 -36.07028955 atom 12 type 1 force = 0.00090451 0.00051313 -36.07842922 atom 13 type 1 force = -0.00430542 0.00248303 -36.07698851 atom 14 type 1 force = -0.00524011 -0.00302444 -36.07028365 atom 15 type 1 force = -0.00000733 -0.00497323 -36.07698686 atom 16 type 1 force = 0.00430653 0.00248620 -36.07699115 atom 17 type 1 force = -0.00000019 -0.00103300 -36.07842353 atom 18 type 1 force = -0.00089744 0.00051611 -36.07842914 atom 19 type 1 force = -0.00488131 0.00280459 36.07093757 atom 20 type 1 force = -0.00000912 -0.00562632 36.07093717 atom 21 type 1 force = -0.00099651 -0.00057745 36.07808221 atom 22 type 1 force = 0.00000170 0.00114222 36.07807697 atom 23 type 1 force = -0.00385359 -0.00222031 36.07660607 atom 24 type 1 force = 0.00099626 -0.00056988 36.07807912 atom 25 type 1 force = 0.00487952 0.00280915 36.07093338 atom 26 type 1 force = 0.00386337 -0.00222048 36.07660285 atom 27 type 1 force = -0.00000169 0.00445857 36.07660493 atom 28 type 1 force = 0.01636796 0.02696524 108.23222958 atom 29 type 1 force = 0.03153298 0.00069529 108.23222579 atom 30 type 1 force = 0.00000766 -0.00000198 108.26174174 atom 31 type 1 force = -0.01636570 0.02695784 108.23222817 atom 32 type 1 force = -0.00000653 -0.00000281 108.16842818 atom 33 type 1 force = 0.01515855 -0.02765593 108.23222808 atom 34 type 1 force = -0.00000121 0.00000396 108.26409710 atom 35 type 1 force = -0.03152606 0.00069043 108.23222239 atom 36 type 1 force = -0.01516630 -0.02765238 108.23222338 atom 37 type 2 force = -0.00011159 0.00006514 0.00348444 atom 38 type 3 force = -1.76303339 -1.01792089 0.21915634 atom 39 type 3 force = 1.76308783 -1.01791981 0.21911918 atom 40 type 3 force = 0.00002903 2.03579184 0.21915658 atom 41 type 3 force = -0.00000255 0.00000149 -0.66090972 The core correction contribution to forces atom 1 type 1 force = 0.00000182 -0.00000069 -0.01410079 atom 2 type 1 force = 0.00000032 0.00000189 -0.01410074 atom 3 type 1 force = -0.00000002 0.00000002 -0.01409789 atom 4 type 1 force = -0.00000180 -0.00000067 -0.01410074 atom 5 type 1 force = 0.00000000 0.00000000 -0.01411501 atom 6 type 1 force = -0.00000151 -0.00000122 -0.01410081 atom 7 type 1 force = -0.00000001 -0.00000000 -0.01409372 atom 8 type 1 force = -0.00000033 0.00000191 -0.01410080 atom 9 type 1 force = 0.00000151 -0.00000123 -0.01410080 atom 10 type 1 force = -0.00000001 -0.00000461 0.00349387 atom 11 type 1 force = -0.00000399 0.00000230 0.00349387 atom 12 type 1 force = -0.00000123 -0.00000073 0.00349368 atom 13 type 1 force = 0.00000218 -0.00000126 0.00349564 atom 14 type 1 force = 0.00000401 0.00000231 0.00349387 atom 15 type 1 force = -0.00000001 0.00000252 0.00349560 atom 16 type 1 force = -0.00000218 -0.00000125 0.00349564 atom 17 type 1 force = 0.00000000 0.00000145 0.00349367 atom 18 type 1 force = 0.00000124 -0.00000073 0.00349366 atom 19 type 1 force = 0.00000299 -0.00000172 -0.00354655 atom 20 type 1 force = 0.00000000 0.00000347 -0.00354654 atom 21 type 1 force = 0.00000017 0.00000012 -0.00355144 atom 22 type 1 force = -0.00000001 -0.00000023 -0.00355141 atom 23 type 1 force = 0.00000043 0.00000027 -0.00355059 atom 24 type 1 force = -0.00000019 0.00000011 -0.00355142 atom 25 type 1 force = -0.00000299 -0.00000174 -0.00354653 atom 26 type 1 force = -0.00000045 0.00000026 -0.00355060 atom 27 type 1 force = -0.00000001 -0.00000052 -0.00355059 atom 28 type 1 force = 0.00000202 0.00000058 0.01404597 atom 29 type 1 force = 0.00000151 0.00000147 0.01404597 atom 30 type 1 force = -0.00000001 0.00000000 0.01405295 atom 31 type 1 force = -0.00000202 0.00000058 0.01404594 atom 32 type 1 force = 0.00000000 0.00000001 0.01404938 atom 33 type 1 force = -0.00000052 -0.00000203 0.01404597 atom 34 type 1 force = -0.00000001 -0.00000002 0.01405306 atom 35 type 1 force = -0.00000152 0.00000147 0.01404595 atom 36 type 1 force = 0.00000052 -0.00000205 0.01404596 atom 37 type 2 force = -0.00000070 0.00000041 0.00000764 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 = 0.00000035 -0.00000095 -0.00005669 atom 2 type 1 force = -0.00000292 -0.00000084 -0.00005813 atom 3 type 1 force = -0.00000083 -0.00000009 -0.00005004 atom 4 type 1 force = -0.00000006 0.00000136 -0.00005472 atom 5 type 1 force = 0.00000076 -0.00000267 -0.00006635 atom 6 type 1 force = -0.00000310 -0.00000002 -0.00005642 atom 7 type 1 force = -0.00000083 0.00000524 -0.00005493 atom 8 type 1 force = 0.00000242 -0.00000147 -0.00005916 atom 9 type 1 force = 0.00000413 0.00000009 -0.00005927 atom 10 type 1 force = 0.00000092 0.00000746 -0.00001507 atom 11 type 1 force = 0.00000621 -0.00000503 -0.00001764 atom 12 type 1 force = 0.00000268 0.00000352 -0.00000968 atom 13 type 1 force = 0.00000288 0.00000411 -0.00001723 atom 14 type 1 force = -0.00000101 -0.00000040 -0.00002427 atom 15 type 1 force = 0.00000643 0.00000124 -0.00002315 atom 16 type 1 force = -0.00000383 -0.00000150 -0.00001553 atom 17 type 1 force = -0.00000559 -0.00000765 -0.00001170 atom 18 type 1 force = -0.00000947 -0.00000167 -0.00001346 atom 19 type 1 force = 0.00000315 0.00000949 0.00004199 atom 20 type 1 force = 0.00000963 -0.00000182 0.00004302 atom 21 type 1 force = 0.00001049 0.00000570 0.00004026 atom 22 type 1 force = -0.00000785 -0.00000688 0.00004547 atom 23 type 1 force = -0.00001567 -0.00000601 0.00004043 atom 24 type 1 force = -0.00000766 -0.00000553 0.00004615 atom 25 type 1 force = 0.00000504 0.00000309 0.00004586 atom 26 type 1 force = 0.00000583 -0.00000334 0.00004058 atom 27 type 1 force = -0.00000229 0.00000497 0.00003775 atom 28 type 1 force = 0.00000055 -0.00000343 0.00007112 atom 29 type 1 force = -0.00000339 0.00000003 0.00006928 atom 30 type 1 force = -0.00000312 -0.00000031 0.00006302 atom 31 type 1 force = 0.00000338 0.00000252 0.00007017 atom 32 type 1 force = 0.00000658 0.00000171 0.00008215 atom 33 type 1 force = 0.00000392 0.00000311 0.00007156 atom 34 type 1 force = -0.00000388 -0.00000091 0.00007028 atom 35 type 1 force = -0.00000345 -0.00000040 0.00007434 atom 36 type 1 force = 0.00000003 -0.00000255 0.00007651 atom 37 type 2 force = 0.00000019 0.00000004 -0.00001186 atom 38 type 3 force = 0.00000256 0.00000147 -0.00000018 atom 39 type 3 force = -0.00000251 0.00000148 -0.00000020 atom 40 type 3 force = 0.00000004 -0.00000294 -0.00000019 atom 41 type 3 force = 0.00000002 -0.00000000 -0.00000717 Total force = 0.010111 Total SCF correction = 0.000312 Writing output data file CH4_metal.save init_run : 28.34s CPU 28.58s WALL ( 1 calls) electrons : 1985.53s CPU 2018.40s WALL ( 1 calls) forces : 11.19s CPU 11.25s WALL ( 1 calls) Called by init_run: wfcinit : 21.08s CPU 21.21s WALL ( 1 calls) wfcinit:atom : 0.15s CPU 0.16s WALL ( 20 calls) wfcinit:wfcr : 20.11s CPU 20.21s WALL ( 20 calls) potinit : 3.77s CPU 3.81s WALL ( 1 calls) Called by electrons: c_bands : 1677.40s CPU 1705.70s WALL ( 39 calls) sum_band : 212.34s CPU 214.03s WALL ( 39 calls) v_of_rho : 28.61s CPU 29.18s WALL ( 40 calls) v_h : 0.18s CPU 0.18s WALL ( 40 calls) v_xc : 29.12s CPU 29.69s WALL ( 41 calls) newd : 10.11s CPU 11.31s WALL ( 40 calls) PAW_pot : 35.81s CPU 35.89s WALL ( 40 calls) mix_rho : 23.45s CPU 23.53s WALL ( 39 calls) Called by c_bands: init_us_2 : 14.11s CPU 14.12s WALL ( 1600 calls) cegterg : 1570.37s CPU 1594.05s WALL ( 780 calls) Called by sum_band: sum_band:bec : 1.58s CPU 1.58s WALL ( 780 calls) addusdens : 19.76s CPU 20.96s WALL ( 39 calls) Called by *egterg: h_psi : 733.16s CPU 737.12s WALL ( 3401 calls) s_psi : 139.71s CPU 139.61s WALL ( 3401 calls) g_psi : 5.57s CPU 5.56s WALL ( 2601 calls) cdiaghg : 392.22s CPU 392.63s WALL ( 3381 calls) cegterg:over : 114.91s CPU 115.05s WALL ( 2601 calls) cegterg:upda : 83.96s CPU 85.11s WALL ( 2601 calls) cegterg:last : 46.98s CPU 47.34s WALL ( 780 calls) cdiaghg:chol : 17.04s CPU 17.11s WALL ( 3381 calls) cdiaghg:inve : 5.65s CPU 5.65s WALL ( 3381 calls) cdiaghg:para : 70.99s CPU 71.04s WALL ( 6762 calls) Called by h_psi: h_psi:pot : 725.02s CPU 728.95s WALL ( 3401 calls) h_psi:calbec : 150.16s CPU 150.09s WALL ( 3401 calls) vloc_psi : 431.03s CPU 433.79s WALL ( 3401 calls) add_vuspsi : 143.81s CPU 145.05s WALL ( 3401 calls) General routines calbec : 223.55s CPU 223.43s WALL ( 4261 calls) fft : 14.04s CPU 14.09s WALL ( 3873 calls) ffts : 10.14s CPU 10.19s WALL ( 10196 calls) fftw : 456.93s CPU 459.77s WALL ( 896870 calls) interpolate : 0.80s CPU 0.84s WALL ( 158 calls) davcio : 0.02s CPU 1.87s WALL ( 20 calls) Parallel routines fft_scatter : 229.69s CPU 231.53s WALL ( 910939 calls) PAW routines PAW_pot : 35.81s CPU 35.89s WALL ( 40 calls) PWSCF : 33m46.70s CPU 34m24.94s WALL This run was terminated on: 13: 9:55 21Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=