Program PWSCF v.6.1 (svn rev. 13369) starts on 21Apr2017 at 15:34:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Waiting for input... Reading input from standard input Warning: card &IONS ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 IMPORTANT: XC functional enforced from input : Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ni.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 4S 3D renormalized file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized file H.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 283 160 46 39465 16746 2532 Max 284 161 48 39480 16759 2535 Sum 4543 2575 745 631617 268051 40535 bravais-lattice index = 0 lattice parameter (alat) = 14.2546 a.u. unit-cell volume = 6358.1659 (a.u.)^3 number of atoms/cell = 41 number of atomic types = 3 number of electrons = 368.00 number of Kohn-Sham states= 221 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 326.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.2000 number of iterations used = 8 local-TF mixing Exchange-correlation = VDW-DF ( 1 4 4 0 1 0) celldm(1)= 14.254561 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.534777 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.394512 ) PseudoPot. # 1 for Ni read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/Ni.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: 2ea7818d390e0e17327c16e5f66f1b98 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 1195 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/C.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: aedf66b548e44bf06f0faf5f51843557 Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for H read from file: /home/francesco/Programs/qe-6.1/pseudo/pslibrary.1.0.0/pbe/PSEUDOPOTENTIALS/H.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: f1a3661ea0ac3f839cdaf0e1d6e33b37 Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.1 svn rev. 13369 Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients vdW kernel table read from file vdW_kernel_table MD5 check sum: 7e87f09c33be2b8215bcccb0ed2e7c47 atomic species valence mass pseudopotential Ni 10.00 58.69340 Ni( 1.00) C 4.00 12.01100 C( 1.00) H 1.00 1.00794 H( 1.00) Starting magnetic structure atomic species magnetization Ni 1.000 C 0.000 H 0.000 No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) 2 Ni tau( 2) = ( -0.1666667 0.2886751 0.0000000 ) 3 Ni tau( 3) = ( -0.3333333 0.5773502 0.0000000 ) 4 Ni tau( 4) = ( 0.3333333 0.0000000 0.0000000 ) 5 Ni tau( 5) = ( 0.1666667 0.2886751 0.0000000 ) 6 Ni tau( 6) = ( 0.0000000 0.5773502 0.0000000 ) 7 Ni tau( 7) = ( 0.6666666 0.0000000 0.0000000 ) 8 Ni tau( 8) = ( 0.5000000 0.2886751 0.0000000 ) 9 Ni tau( 9) = ( 0.3333333 0.5773502 0.0000000 ) 10 Ni tau( 10) = ( 0.1666667 0.0962251 2.2652354 ) 11 Ni tau( 11) = ( 0.0000000 0.3849002 2.2652354 ) 12 Ni tau( 12) = ( -0.1666667 0.6735753 2.2652354 ) 13 Ni tau( 13) = ( 0.5000000 0.0962251 2.2652354 ) 14 Ni tau( 14) = ( 0.3333333 0.3849002 2.2652354 ) 15 Ni tau( 15) = ( 0.1666667 0.6735753 2.2652354 ) 16 Ni tau( 16) = ( 0.8333333 0.0962251 2.2652354 ) 17 Ni tau( 17) = ( 0.6666666 0.3849002 2.2652354 ) 18 Ni tau( 18) = ( 0.5000000 0.6735753 2.2652354 ) 19 Ni tau( 19) = ( 0.3333333 0.1924501 1.9929500 ) 20 Ni tau( 20) = ( 0.1666667 0.4811252 1.9929500 ) 21 Ni tau( 21) = ( 0.0000000 0.7698003 1.9929500 ) 22 Ni tau( 22) = ( 0.6666666 0.1924501 1.9929500 ) 23 Ni tau( 23) = ( 0.5000000 0.4811252 1.9929500 ) 24 Ni tau( 24) = ( 0.3333333 0.7698003 1.9929500 ) 25 Ni tau( 25) = ( 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 29.6 secs per-process dynamical memory: 261.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 negative rho (up, down): 7.983E-07 0.000E+00 ----------------------------------------------- Non-local corr. energy = 19.05293685 Ry ----------------------------------------------- total cpu time spent up to now is 90.5 secs total energy = -6753.22505731 Ry Harris-Foulkes estimate = -6748.41907558 Ry estimated scf accuracy < 53.51816479 Ry total magnetization = 73.76 Bohr mag/cell absolute magnetization = 75.70 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 = 19.26160863 Ry ----------------------------------------------- total cpu time spent up to now is 134.4 secs total energy = -6767.17053719 Ry Harris-Foulkes estimate = -6754.08922143 Ry estimated scf accuracy < 36.36633835 Ry total magnetization = 67.09 Bohr mag/cell absolute magnetization = 67.12 Bohr mag/cell iteration # 3 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.88E-03, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 19.45700487 Ry ----------------------------------------------- total cpu time spent up to now is 178.1 secs total energy = -6775.60490141 Ry Harris-Foulkes estimate = -6767.86606274 Ry estimated scf accuracy < 21.79910131 Ry total magnetization = 51.14 Bohr mag/cell absolute magnetization = 51.74 Bohr mag/cell iteration # 4 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.92E-03, avg # of iterations = 1.0 ----------------------------------------------- Non-local corr. energy = 19.62074990 Ry ----------------------------------------------- total cpu time spent up to now is 222.6 secs total energy = -6777.43872572 Ry Harris-Foulkes estimate = -6776.30979250 Ry estimated scf accuracy < 5.91129427 Ry total magnetization = 35.43 Bohr mag/cell absolute magnetization = 39.68 Bohr mag/cell iteration # 5 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 1.5 ----------------------------------------------- Non-local corr. energy = 19.64615053 Ry ----------------------------------------------- total cpu time spent up to now is 267.7 secs total energy = -6777.83628234 Ry Harris-Foulkes estimate = -6777.94072146 Ry estimated scf accuracy < 1.87705130 Ry total magnetization = 24.77 Bohr mag/cell absolute magnetization = 31.20 Bohr mag/cell iteration # 6 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.10E-04, avg # of iterations = 2.3 ----------------------------------------------- Non-local corr. energy = 19.64296997 Ry ----------------------------------------------- total cpu time spent up to now is 318.4 secs total energy = -6777.87286547 Ry Harris-Foulkes estimate = -6777.91987099 Ry estimated scf accuracy < 0.45032047 Ry total magnetization = 22.89 Bohr mag/cell absolute magnetization = 28.88 Bohr mag/cell iteration # 7 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.9 ----------------------------------------------- Non-local corr. energy = 19.59309401 Ry ----------------------------------------------- total cpu time spent up to now is 373.7 secs total energy = -6777.87865108 Ry Harris-Foulkes estimate = -6777.91742581 Ry estimated scf accuracy < 0.26400342 Ry total magnetization = 21.42 Bohr mag/cell absolute magnetization = 26.56 Bohr mag/cell iteration # 8 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.17E-05, avg # of iterations = 2.0 ----------------------------------------------- Non-local corr. energy = 19.57022614 Ry ----------------------------------------------- total cpu time spent up to now is 424.0 secs total energy = -6777.89207405 Ry Harris-Foulkes estimate = -6777.89496063 Ry estimated scf accuracy < 0.11855915 Ry total magnetization = 21.35 Bohr mag/cell absolute magnetization = 25.68 Bohr mag/cell iteration # 9 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.22E-05, avg # of iterations = 3.0 ----------------------------------------------- Non-local corr. energy = 19.56755864 Ry ----------------------------------------------- total cpu time spent up to now is 481.3 secs total energy = -6777.89942148 Ry Harris-Foulkes estimate = -6777.90008272 Ry estimated scf accuracy < 0.06681325 Ry total magnetization = 22.13 Bohr mag/cell absolute magnetization = 25.80 Bohr mag/cell iteration # 10 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.82E-05, avg # of iterations = 2.4 ----------------------------------------------- Non-local corr. energy = 19.57698949 Ry ----------------------------------------------- total cpu time spent up to now is 531.9 secs total energy = -6777.88529216 Ry Harris-Foulkes estimate = -6777.90181353 Ry estimated scf accuracy < 0.04943824 Ry total magnetization = 23.18 Bohr mag/cell absolute magnetization = 26.60 Bohr mag/cell iteration # 11 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 5.9 ----------------------------------------------- Non-local corr. energy = 19.59194971 Ry ----------------------------------------------- total cpu time spent up to now is 595.7 secs total energy = -6777.87484172 Ry Harris-Foulkes estimate = -6777.88998566 Ry estimated scf accuracy < 0.03606643 Ry total magnetization = 24.69 Bohr mag/cell absolute magnetization = 27.83 Bohr mag/cell iteration # 12 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.80E-06, avg # of iterations = 6.0 ----------------------------------------------- Non-local corr. energy = 19.58556370 Ry ----------------------------------------------- total cpu time spent up to now is 662.0 secs total energy = -6777.87814487 Ry Harris-Foulkes estimate = -6777.87735659 Ry estimated scf accuracy < 0.03328023 Ry total magnetization = 25.07 Bohr mag/cell absolute magnetization = 28.14 Bohr mag/cell iteration # 13 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.04E-06, avg # of iterations = 1.1 ----------------------------------------------- Non-local corr. energy = 19.59010049 Ry ----------------------------------------------- total cpu time spent up to now is 712.5 secs total energy = -6777.88162681 Ry Harris-Foulkes estimate = -6777.88342296 Ry estimated scf accuracy < 0.02020198 Ry total magnetization = 23.39 Bohr mag/cell absolute magnetization = 26.67 Bohr mag/cell iteration # 14 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.49E-06, avg # of iterations = 2.8 ----------------------------------------------- Non-local corr. energy = 19.60071589 Ry ----------------------------------------------- total cpu time spent up to now is 765.3 secs total energy = -6777.88009223 Ry Harris-Foulkes estimate = -6777.88189201 Ry estimated scf accuracy < 0.01501793 Ry total magnetization = 23.31 Bohr mag/cell absolute magnetization = 26.59 Bohr mag/cell iteration # 15 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.08E-06, avg # of iterations = 4.8 negative rho (up, down): 1.054E-06 4.500E-08 ----------------------------------------------- Non-local corr. energy = 19.59788610 Ry ----------------------------------------------- total cpu time spent up to now is 824.0 secs total energy = -6777.88028183 Ry Harris-Foulkes estimate = -6777.88074106 Ry estimated scf accuracy < 0.01153965 Ry total magnetization = 23.76 Bohr mag/cell absolute magnetization = 27.08 Bohr mag/cell iteration # 16 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.14E-06, avg # of iterations = 3.6 negative rho (up, down): 1.932E-03 1.484E-03 ----------------------------------------------- Non-local corr. energy = 19.59945918 Ry ----------------------------------------------- total cpu time spent up to now is 878.1 secs total energy = -6777.87913195 Ry Harris-Foulkes estimate = -6777.88046796 Ry estimated scf accuracy < 0.01123259 Ry total magnetization = 23.64 Bohr mag/cell absolute magnetization = 26.98 Bohr mag/cell iteration # 17 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 5.7 negative rho (up, down): 7.934E-03 7.240E-03 ----------------------------------------------- Non-local corr. energy = 19.59787441 Ry ----------------------------------------------- total cpu time spent up to now is 939.3 secs total energy = -6777.87791115 Ry Harris-Foulkes estimate = -6777.87925273 Ry estimated scf accuracy < 0.01025595 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.00 Bohr mag/cell iteration # 18 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 3.1 negative rho (up, down): 3.304E-02 3.187E-02 ----------------------------------------------- Non-local corr. energy = 19.59236120 Ry ----------------------------------------------- total cpu time spent up to now is 991.0 secs total energy = -6777.87565235 Ry Harris-Foulkes estimate = -6777.87801294 Ry estimated scf accuracy < 0.00757151 Ry total magnetization = 23.57 Bohr mag/cell absolute magnetization = 26.97 Bohr mag/cell iteration # 19 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.06E-06, avg # of iterations = 8.5 negative rho (up, down): 2.450E-02 2.360E-02 ----------------------------------------------- Non-local corr. energy = 19.58991376 Ry ----------------------------------------------- total cpu time spent up to now is 1068.0 secs total energy = -6777.87535047 Ry Harris-Foulkes estimate = -6777.87614814 Ry estimated scf accuracy < 0.00478974 Ry total magnetization = 23.46 Bohr mag/cell absolute magnetization = 26.96 Bohr mag/cell iteration # 20 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.30E-06, avg # of iterations = 3.2 negative rho (up, down): 1.962E-02 1.889E-02 ----------------------------------------------- Non-local corr. energy = 19.58812898 Ry ----------------------------------------------- total cpu time spent up to now is 1122.2 secs total energy = -6777.87475296 Ry Harris-Foulkes estimate = -6777.87543402 Ry estimated scf accuracy < 0.00284260 Ry total magnetization = 23.55 Bohr mag/cell absolute magnetization = 27.05 Bohr mag/cell iteration # 21 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 2.8 negative rho (up, down): 1.461E-02 1.405E-02 ----------------------------------------------- Non-local corr. energy = 19.58733778 Ry ----------------------------------------------- total cpu time spent up to now is 1174.5 secs total energy = -6777.87423020 Ry Harris-Foulkes estimate = -6777.87483231 Ry estimated scf accuracy < 0.00208475 Ry total magnetization = 23.69 Bohr mag/cell absolute magnetization = 27.19 Bohr mag/cell iteration # 22 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.67E-07, avg # of iterations = 3.9 negative rho (up, down): 1.208E-02 1.162E-02 ----------------------------------------------- Non-local corr. energy = 19.58800962 Ry ----------------------------------------------- total cpu time spent up to now is 1230.8 secs total energy = -6777.87412415 Ry Harris-Foulkes estimate = -6777.87428758 Ry estimated scf accuracy < 0.00116460 Ry total magnetization = 23.80 Bohr mag/cell absolute magnetization = 27.31 Bohr mag/cell iteration # 23 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.16E-07, avg # of iterations = 2.0 negative rho (up, down): 9.608E-03 9.238E-03 ----------------------------------------------- Non-local corr. energy = 19.59044232 Ry ----------------------------------------------- total cpu time spent up to now is 1280.6 secs total energy = -6777.87392476 Ry Harris-Foulkes estimate = -6777.87414685 Ry estimated scf accuracy < 0.00077193 Ry total magnetization = 23.76 Bohr mag/cell absolute magnetization = 27.28 Bohr mag/cell iteration # 24 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 3.4 negative rho (up, down): 3.456E-03 3.292E-03 ----------------------------------------------- Non-local corr. energy = 19.59028355 Ry ----------------------------------------------- total cpu time spent up to now is 1336.3 secs total energy = -6777.87381625 Ry Harris-Foulkes estimate = -6777.87396851 Ry estimated scf accuracy < 0.00027644 Ry total magnetization = 23.74 Bohr mag/cell absolute magnetization = 27.28 Bohr mag/cell iteration # 25 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.51E-08, avg # of iterations = 3.3 negative rho (up, down): 1.288E-03 1.191E-03 ----------------------------------------------- Non-local corr. energy = 19.59072740 Ry ----------------------------------------------- total cpu time spent up to now is 1393.6 secs total energy = -6777.87382365 Ry Harris-Foulkes estimate = -6777.87384481 Ry estimated scf accuracy < 0.00011943 Ry total magnetization = 23.66 Bohr mag/cell absolute magnetization = 27.20 Bohr mag/cell iteration # 26 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.25E-08, avg # of iterations = 3.4 negative rho (up, down): 1.243E-03 1.140E-03 ----------------------------------------------- Non-local corr. energy = 19.59069009 Ry ----------------------------------------------- total cpu time spent up to now is 1451.1 secs total energy = -6777.87383059 Ry Harris-Foulkes estimate = -6777.87383623 Ry estimated scf accuracy < 0.00005815 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.14 Bohr mag/cell iteration # 27 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.58E-08, avg # of iterations = 2.0 negative rho (up, down): 7.653E-04 6.712E-04 ----------------------------------------------- Non-local corr. energy = 19.59067780 Ry ----------------------------------------------- total cpu time spent up to now is 1503.8 secs total energy = -6777.87384258 Ry Harris-Foulkes estimate = -6777.87383336 Ry estimated scf accuracy < 0.00003120 Ry total magnetization = 23.59 Bohr mag/cell absolute magnetization = 27.11 Bohr mag/cell iteration # 28 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.48E-09, avg # of iterations = 2.0 negative rho (up, down): 4.572E-04 3.749E-04 ----------------------------------------------- Non-local corr. energy = 19.59043825 Ry ----------------------------------------------- total cpu time spent up to now is 1558.2 secs total energy = -6777.87385623 Ry Harris-Foulkes estimate = -6777.87384432 Ry estimated scf accuracy < 0.00001835 Ry total magnetization = 23.59 Bohr mag/cell absolute magnetization = 27.10 Bohr mag/cell iteration # 29 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.99E-09, avg # of iterations = 4.0 negative rho (up, down): 2.983E-04 2.277E-04 ----------------------------------------------- Non-local corr. energy = 19.59048525 Ry ----------------------------------------------- total cpu time spent up to now is 1618.8 secs total energy = -6777.87386377 Ry Harris-Foulkes estimate = -6777.87385813 Ry estimated scf accuracy < 0.00000917 Ry total magnetization = 23.60 Bohr mag/cell absolute magnetization = 27.11 Bohr mag/cell iteration # 30 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 2.0 negative rho (up, down): 1.907E-04 1.333E-04 ----------------------------------------------- Non-local corr. energy = 19.59053329 Ry ----------------------------------------------- total cpu time spent up to now is 1671.0 secs total energy = -6777.87386647 Ry Harris-Foulkes estimate = -6777.87386409 Ry estimated scf accuracy < 0.00000529 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.11 Bohr mag/cell iteration # 31 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 2.8 negative rho (up, down): 1.138E-04 6.845E-05 ----------------------------------------------- Non-local corr. energy = 19.59071865 Ry ----------------------------------------------- total cpu time spent up to now is 1726.0 secs total energy = -6777.87386802 Ry Harris-Foulkes estimate = -6777.87386677 Ry estimated scf accuracy < 0.00000289 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.11 Bohr mag/cell iteration # 32 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.85E-10, avg # of iterations = 2.4 negative rho (up, down): 1.141E-04 6.742E-05 ----------------------------------------------- Non-local corr. energy = 19.59078208 Ry ----------------------------------------------- total cpu time spent up to now is 1777.2 secs total energy = -6777.87386918 Ry Harris-Foulkes estimate = -6777.87386828 Ry estimated scf accuracy < 0.00000089 Ry total magnetization = 23.62 Bohr mag/cell absolute magnetization = 27.11 Bohr mag/cell iteration # 33 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.43E-10, avg # of iterations = 3.2 negative rho (up, down): 1.255E-04 7.511E-05 ----------------------------------------------- Non-local corr. energy = 19.59079598 Ry ----------------------------------------------- total cpu time spent up to now is 1834.3 secs total energy = -6777.87386978 Ry Harris-Foulkes estimate = -6777.87386925 Ry estimated scf accuracy < 0.00000036 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.11 Bohr mag/cell iteration # 34 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.70E-11, avg # of iterations = 3.4 negative rho (up, down): 1.367E-04 8.278E-05 ----------------------------------------------- Non-local corr. energy = 19.59079600 Ry ----------------------------------------------- total cpu time spent up to now is 1889.6 secs total energy = -6777.87387002 Ry Harris-Foulkes estimate = -6777.87386981 Ry estimated scf accuracy < 0.00000021 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.10 Bohr mag/cell iteration # 35 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 5.78E-11, avg # of iterations = 3.5 negative rho (up, down): 1.421E-04 8.622E-05 ----------------------------------------------- Non-local corr. energy = 19.59077584 Ry ----------------------------------------------- total cpu time spent up to now is 1945.3 secs total energy = -6777.87387007 Ry Harris-Foulkes estimate = -6777.87387004 Ry estimated scf accuracy < 0.00000011 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.10 Bohr mag/cell iteration # 36 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.03E-11, avg # of iterations = 3.2 negative rho (up, down): 1.410E-04 8.554E-05 ----------------------------------------------- Non-local corr. energy = 19.59078027 Ry ----------------------------------------------- total cpu time spent up to now is 2003.1 secs total energy = -6777.87387010 Ry Harris-Foulkes estimate = -6777.87387009 Ry estimated scf accuracy < 0.00000006 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.10 Bohr mag/cell iteration # 37 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.62E-11, avg # of iterations = 1.1 negative rho (up, down): 1.383E-04 8.357E-05 ----------------------------------------------- Non-local corr. energy = 19.59077814 Ry ----------------------------------------------- total cpu time spent up to now is 2049.1 secs total energy = -6777.87387010 Ry Harris-Foulkes estimate = -6777.87387010 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.10 Bohr mag/cell iteration # 38 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 2.0 negative rho (up, down): 1.394E-04 8.457E-05 ----------------------------------------------- Non-local corr. energy = 19.59078353 Ry ----------------------------------------------- total cpu time spent up to now is 2098.5 secs total energy = -6777.87387010 Ry Harris-Foulkes estimate = -6777.87387011 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.10 Bohr mag/cell iteration # 39 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.03E-12, avg # of iterations = 2.4 negative rho (up, down): 1.383E-04 8.382E-05 ----------------------------------------------- Non-local corr. energy = 19.59078676 Ry ----------------------------------------------- Magnetic moment per site: atom: 1 charge: 8.6454 magn: 0.6887 constr: 0.0000 atom: 2 charge: 8.6453 magn: 0.6887 constr: 0.0000 atom: 3 charge: 8.6454 magn: 0.6887 constr: 0.0000 atom: 4 charge: 8.6453 magn: 0.6887 constr: 0.0000 atom: 5 charge: 8.6453 magn: 0.6885 constr: 0.0000 atom: 6 charge: 8.6453 magn: 0.6887 constr: 0.0000 atom: 7 charge: 8.6453 magn: 0.6887 constr: 0.0000 atom: 8 charge: 8.6453 magn: 0.6887 constr: 0.0000 atom: 9 charge: 8.6453 magn: 0.6887 constr: 0.0000 atom: 10 charge: 8.7171 magn: 0.7039 constr: 0.0000 atom: 11 charge: 8.7171 magn: 0.7039 constr: 0.0000 atom: 12 charge: 8.7171 magn: 0.7038 constr: 0.0000 atom: 13 charge: 8.7171 magn: 0.7039 constr: 0.0000 atom: 14 charge: 8.7171 magn: 0.7039 constr: 0.0000 atom: 15 charge: 8.7171 magn: 0.7039 constr: 0.0000 atom: 16 charge: 8.7171 magn: 0.7039 constr: 0.0000 atom: 17 charge: 8.7171 magn: 0.7038 constr: 0.0000 atom: 18 charge: 8.7171 magn: 0.7038 constr: 0.0000 atom: 19 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 20 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 21 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 22 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 23 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 24 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 25 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 26 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 27 charge: 8.7167 magn: 0.7039 constr: 0.0000 atom: 28 charge: 8.6451 magn: 0.6886 constr: 0.0000 atom: 29 charge: 8.6451 magn: 0.6886 constr: 0.0000 atom: 30 charge: 8.6452 magn: 0.6886 constr: 0.0000 atom: 31 charge: 8.6451 magn: 0.6886 constr: 0.0000 atom: 32 charge: 8.6451 magn: 0.6887 constr: 0.0000 atom: 33 charge: 8.6451 magn: 0.6886 constr: 0.0000 atom: 34 charge: 8.6451 magn: 0.6886 constr: 0.0000 atom: 35 charge: 8.6451 magn: 0.6886 constr: 0.0000 atom: 36 charge: 8.6451 magn: 0.6886 constr: 0.0000 atom: 37 charge: 0.8677 magn: -0.0000 constr: 0.0000 atom: 38 charge: 0.5045 magn: -0.0000 constr: 0.0000 atom: 39 charge: 0.5045 magn: -0.0000 constr: 0.0000 atom: 40 charge: 0.5045 magn: -0.0000 constr: 0.0000 atom: 41 charge: 0.5036 magn: -0.0000 constr: 0.0000 total cpu time spent up to now is 2150.8 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -9.1304 -5.5132 -4.1952 -2.5682 -2.4782 -2.4782 -2.4782 -2.4782 -2.4782 -2.4782 -1.8994 -1.7782 -1.7782 -1.7782 -1.7782 -1.7782 -1.7782 -1.5741 -1.5687 -1.5686 -1.1278 -1.1278 -1.1278 -1.1278 -1.1278 -1.1278 -0.8779 -0.8779 -0.8779 -0.8779 -0.8779 -0.8779 -0.6476 -0.6476 -0.6476 -0.6476 -0.6186 -0.6186 -0.6186 -0.6186 -0.6186 -0.6186 -0.5617 -0.5617 -0.4481 -0.4481 -0.4481 -0.4481 -0.3447 -0.3447 -0.2746 -0.2746 -0.2746 -0.2746 -0.2746 -0.2746 -0.2108 -0.2108 0.2015 0.2015 0.2015 0.2015 0.2015 0.2015 0.2760 0.2760 0.2760 0.2760 0.3548 0.3549 0.3549 0.3549 0.3549 0.3549 0.3673 0.4413 0.5287 0.5287 0.5348 0.5348 0.6336 0.6336 0.6336 0.6336 0.6336 0.6337 0.7020 0.7020 0.7020 0.7020 0.7405 0.7442 0.7442 0.7442 0.7443 0.7443 0.7443 0.7809 0.7809 0.8217 0.8217 0.8247 0.8247 0.8247 0.8247 0.9119 0.9119 0.9119 0.9120 0.9120 0.9120 1.1910 1.1910 1.1910 1.1910 1.1911 1.1911 1.2530 1.2530 1.2530 1.2530 1.2530 1.2530 1.3887 1.3887 1.4285 1.4286 1.4286 1.4286 1.4286 1.4286 1.5707 1.5707 1.6099 1.6099 1.6099 1.6099 1.6808 1.6808 1.6808 1.6809 1.6809 1.6809 1.7119 1.7119 1.7742 1.7742 1.7742 1.7742 1.7742 1.7742 1.8729 1.8729 1.8729 1.8730 1.8730 1.8730 1.9320 1.9320 1.9851 1.9851 1.9851 1.9851 1.9851 1.9851 2.0066 2.0066 2.0066 2.0066 2.0066 2.0067 2.0304 2.0304 2.0304 2.0304 2.0304 2.0304 2.0753 2.0753 2.0803 2.0803 2.0957 2.0957 2.0957 2.0957 2.1101 2.1101 2.1101 2.1101 2.1102 2.1102 2.2187 2.2347 2.2347 2.2690 2.2690 2.2690 2.2691 2.2691 2.2691 3.1776 3.4716 3.4719 3.4719 3.4721 3.4721 3.4722 5.8516 5.8525 5.8525 5.8548 5.8548 5.8553 6.4344 7.0171 7.6202 7.6202 7.8628 7.8628 7.8628 7.8628 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 0.9994 0.9994 0.9994 0.9994 0.9994 0.9994 0.9994 0.9994 0.9994 0.9994 0.9981 0.9978 0.9978 0.9969 0.9969 0.9969 0.9969 0.9969 0.9969 0.0350 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): -9.1303 -5.2813 -3.9740 -3.5884 -2.8724 -2.8724 -2.4804 -2.3640 -1.9543 -1.9543 -1.9210 -1.9210 -1.7875 -1.7329 -1.5738 -1.5707 -1.5691 -1.5228 -1.4969 -1.4969 -1.2530 -1.1277 -1.0585 -1.0585 -1.0500 -1.0500 -1.0374 -0.9032 -0.9032 -0.8995 -0.8995 -0.8744 -0.8744 -0.8690 -0.8142 -0.7324 -0.7324 -0.6455 -0.6455 -0.6220 -0.6220 -0.5431 -0.5431 -0.4585 -0.4409 -0.4409 -0.4001 -0.3713 -0.3713 -0.3520 -0.3520 -0.2218 -0.2218 -0.1820 -0.1820 -0.1560 -0.1560 -0.0251 -0.0251 -0.0213 0.0015 0.1574 0.1574 0.2035 0.2035 0.2275 0.2590 0.2788 0.2788 0.2890 0.2890 0.2949 0.4003 0.4003 0.4196 0.4488 0.4749 0.5452 0.5683 0.5683 0.5883 0.5883 0.6018 0.6099 0.6252 0.6494 0.6494 0.6629 0.6677 0.6833 0.6833 0.6989 0.7162 0.7179 0.7197 0.7197 0.7599 0.7599 0.8100 0.8123 0.8123 0.8437 0.8465 0.8465 0.8658 0.8908 0.8908 0.8953 0.9090 0.9146 0.9146 0.9328 0.9328 0.9708 0.9968 0.9968 1.1149 1.2139 1.2289 1.2354 1.2354 1.2826 1.2826 1.2995 1.2995 1.3000 1.3000 1.3020 1.3581 1.3875 1.3875 1.4987 1.4987 1.5060 1.5069 1.5160 1.5919 1.5940 1.5940 1.6357 1.6357 1.6639 1.6989 1.7123 1.7123 1.7263 1.7284 1.7402 1.7402 1.7778 1.7854 1.7854 1.8084 1.8423 1.8423 1.8466 1.8466 1.8664 1.8749 1.8749 1.9148 1.9472 1.9472 2.0130 2.0484 2.0484 2.0495 2.0495 2.0630 2.0762 2.0762 2.0781 2.1230 2.1230 2.1246 2.1246 2.1266 2.1466 2.1466 2.1578 2.1578 2.1665 2.1888 2.1888 2.2280 2.2280 2.2384 2.2388 2.2483 2.2483 2.2566 2.3329 2.3587 2.5443 2.6493 2.6493 2.7238 2.8545 2.9602 2.9602 3.2273 3.2274 3.2477 3.8747 4.3215 4.3215 4.6182 4.6778 5.4134 5.4134 5.5981 5.5981 6.3974 6.3974 6.5339 6.6680 6.6693 6.6834 6.7029 7.2030 7.5790 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 0.9995 0.9995 0.9995 0.9993 0.9993 0.9993 0.9993 0.9992 0.9991 0.9991 0.9990 0.9990 0.9989 0.9986 0.9986 0.9979 0.9979 0.9977 0.9977 0.9975 0.9975 0.9973 0.9941 0.9924 0.9533 0.8773 0.8773 0.7723 0.4788 0.2420 0.2420 0.0216 0.0216 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -9.1302 -4.6090 -4.6090 -3.3483 -3.3483 -3.0132 -3.0132 -2.0118 -2.0118 -1.8180 -1.8180 -1.6383 -1.5736 -1.5728 -1.5695 -1.4939 -1.3494 -1.3494 -1.3494 -1.3494 -1.2997 -1.2996 -1.1766 -1.1766 -1.1766 -1.1766 -1.1255 -1.0008 -0.9595 -0.9595 -0.9567 -0.8355 -0.8355 -0.8355 -0.8355 -0.8063 -0.8063 -0.8063 -0.8063 -0.5666 -0.5666 -0.5235 -0.4815 -0.4815 -0.4815 -0.4815 -0.3586 -0.3586 -0.3135 -0.3135 -0.3135 -0.3135 -0.1762 -0.1762 -0.0622 -0.0622 -0.0415 -0.0415 0.0092 0.0092 0.0092 0.0092 0.1021 0.1022 0.2267 0.2356 0.2357 0.2372 0.2372 0.2961 0.2961 0.2961 0.2961 0.3540 0.3540 0.3670 0.3670 0.4193 0.4241 0.4241 0.4241 0.4241 0.5346 0.5346 0.5655 0.5655 0.6046 0.6046 0.6193 0.6194 0.6375 0.7038 0.7038 0.7038 0.7038 0.7487 0.7487 0.8396 0.8437 0.8437 0.8437 0.8437 0.8457 0.8457 0.8949 0.8949 0.9207 0.9207 1.0211 1.0211 1.0663 1.0663 1.0664 1.0664 1.0775 1.0775 1.1528 1.1529 1.1715 1.1715 1.1715 1.1715 1.2148 1.2230 1.2261 1.2261 1.2328 1.2330 1.2850 1.2850 1.3098 1.3100 1.3507 1.3507 1.3507 1.3507 1.4729 1.4729 1.5594 1.5594 1.5836 1.5838 1.7145 1.7145 1.7145 1.7145 1.7364 1.7364 1.7780 1.7780 1.7781 1.7781 1.8235 1.8235 1.8668 1.8668 1.8841 1.8849 1.8849 1.8849 1.8849 1.8863 1.9684 1.9684 2.0716 2.0716 2.0904 2.0904 2.0904 2.0904 2.0958 2.0958 2.1158 2.1434 2.1434 2.1463 2.1463 2.2166 2.2308 2.2308 2.2308 2.2308 2.2373 2.2376 2.2378 2.2471 2.2471 2.2921 2.3165 2.3165 2.3165 2.3165 2.4475 2.4528 3.1969 3.1970 3.5640 3.6883 3.6903 3.8754 3.8754 3.8754 3.8754 4.4716 4.4716 4.4716 4.4716 4.7167 5.0854 5.0987 5.2790 5.2791 5.3437 5.4540 5.8321 5.8322 5.8322 5.8322 7.2027 7.3206 7.3432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9996 0.9996 0.9995 0.9995 0.9995 0.9995 0.9994 0.9994 0.9993 0.9991 0.9991 0.9991 0.9991 0.9982 0.9979 0.9979 0.9979 0.9979 0.9977 0.9977 0.9977 0.9975 0.9975 0.9961 0.9950 0.9950 0.9950 0.9950 0.9817 0.9808 0.0290 0.0290 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): -9.1303 -5.2813 -3.9740 -3.5884 -2.8724 -2.8724 -2.4804 -2.3640 -1.9543 -1.9543 -1.9210 -1.9210 -1.7875 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1.7778 1.7854 1.7854 1.8084 1.8423 1.8423 1.8466 1.8466 1.8664 1.8749 1.8749 1.9148 1.9472 1.9472 2.0130 2.0484 2.0484 2.0495 2.0495 2.0630 2.0762 2.0762 2.0781 2.1230 2.1230 2.1246 2.1246 2.1266 2.1466 2.1466 2.1578 2.1578 2.1665 2.1888 2.1888 2.2280 2.2280 2.2384 2.2388 2.2483 2.2483 2.2566 2.3329 2.3587 2.5443 2.6493 2.6493 2.7238 2.8545 2.9602 2.9602 3.2273 3.2274 3.2477 3.8747 4.3215 4.3215 4.6182 4.6778 5.4134 5.4134 5.5981 5.5981 6.3974 6.3974 6.5339 6.6680 6.6693 6.6834 6.7029 7.2030 7.5790 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 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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): -9.1302 -4.8284 -3.9739 -3.9739 -3.5488 -2.7845 -2.7845 -1.9840 -1.9726 -1.9726 -1.5736 -1.5722 -1.5700 -1.5571 -1.5571 -1.4280 -1.4058 -1.4058 -1.3889 -1.3889 -1.3826 -1.3825 -1.2346 -1.1967 -1.1695 -1.0420 -1.0420 -1.0022 -0.9589 -0.9589 -0.9541 -0.9541 -0.8994 -0.8994 -0.8702 -0.8186 -0.8034 -0.8034 -0.6855 -0.6324 -0.6324 -0.6056 -0.5018 -0.4689 -0.4689 -0.4515 -0.3566 -0.3226 -0.3226 -0.2398 -0.2398 -0.2363 -0.2362 -0.1677 -0.0767 -0.0485 -0.0485 -0.0482 -0.0482 -0.0044 0.0665 0.0707 0.0707 0.1192 0.1704 0.1704 0.1939 0.1939 0.2024 0.2520 0.2959 0.4031 0.4032 0.4113 0.4150 0.4150 0.4352 0.4646 0.4646 0.4653 0.4653 0.5233 0.5233 0.5727 0.5852 0.5852 0.5874 0.5874 0.6118 0.6246 0.6689 0.6689 0.6710 0.7044 0.7259 0.7353 0.7433 0.7433 0.7597 0.7598 0.7737 0.8133 0.8165 0.8282 0.8282 0.8314 0.8684 0.8684 0.8918 0.9518 0.9518 0.9697 0.9697 1.0486 1.0737 1.0895 1.0895 1.1577 1.1578 1.2409 1.2409 1.2572 1.2572 1.2693 1.2754 1.2759 1.2760 1.2933 1.3278 1.3278 1.3385 1.3824 1.4124 1.4185 1.4435 1.4436 1.4720 1.4720 1.5651 1.5651 1.5968 1.6276 1.6846 1.6846 1.6900 1.7024 1.7024 1.7177 1.7206 1.7206 1.7469 1.7767 1.7767 1.8013 1.8013 1.8185 1.8291 1.8291 1.8918 1.8918 1.9138 1.9646 2.0009 2.0009 2.0247 2.0613 2.0613 2.0785 2.1036 2.1037 2.1059 2.1504 2.1504 2.1600 2.1625 2.1625 2.1654 2.1654 2.1680 2.1680 2.1945 2.2296 2.2296 2.2454 2.2470 2.2663 2.2779 2.2779 2.3129 2.3402 2.3402 2.5971 2.5974 2.7793 2.7793 3.0399 3.0400 3.4558 3.7428 3.7428 3.9120 4.2991 4.2991 4.3199 4.3222 4.4716 4.4716 4.5173 4.7419 5.1723 5.4784 5.4785 5.7987 5.9374 6.0005 6.0191 6.3626 6.4742 6.4743 6.5724 6.5726 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 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0.9989 0.9985 0.9979 0.9979 0.9975 0.9975 0.9970 0.9966 0.9966 0.9952 0.9937 0.9937 0.9234 0.9231 0.6609 0.6609 0.1257 0.1257 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): -9.1302 -4.8284 -3.9739 -3.9739 -3.5488 -2.7845 -2.7845 -1.9840 -1.9726 -1.9726 -1.5736 -1.5722 -1.5701 -1.5571 -1.5571 -1.4280 -1.4058 -1.4058 -1.3889 -1.3889 -1.3826 -1.3825 -1.2346 -1.1967 -1.1695 -1.0420 -1.0420 -1.0022 -0.9589 -0.9589 -0.9541 -0.9541 -0.8994 -0.8994 -0.8702 -0.8186 -0.8034 -0.8034 -0.6855 -0.6324 -0.6324 -0.6056 -0.5018 -0.4689 -0.4689 -0.4515 -0.3566 -0.3226 -0.3226 -0.2398 -0.2398 -0.2363 -0.2362 -0.1677 -0.0767 -0.0485 -0.0485 -0.0482 -0.0482 -0.0044 0.0665 0.0707 0.0707 0.1192 0.1704 0.1704 0.1939 0.1939 0.2024 0.2520 0.2959 0.4031 0.4032 0.4113 0.4150 0.4150 0.4352 0.4646 0.4646 0.4653 0.4653 0.5233 0.5233 0.5727 0.5852 0.5852 0.5874 0.5874 0.6118 0.6246 0.6689 0.6689 0.6710 0.7044 0.7259 0.7353 0.7433 0.7433 0.7597 0.7598 0.7737 0.8133 0.8165 0.8282 0.8282 0.8314 0.8684 0.8684 0.8918 0.9518 0.9518 0.9697 0.9697 1.0486 1.0737 1.0895 1.0895 1.1577 1.1578 1.2409 1.2409 1.2572 1.2572 1.2693 1.2754 1.2759 1.2760 1.2933 1.3278 1.3278 1.3385 1.3824 1.4124 1.4185 1.4435 1.4436 1.4720 1.4720 1.5651 1.5651 1.5968 1.6276 1.6846 1.6846 1.6900 1.7024 1.7024 1.7177 1.7206 1.7206 1.7469 1.7767 1.7767 1.8013 1.8013 1.8185 1.8291 1.8291 1.8918 1.8918 1.9138 1.9646 2.0009 2.0009 2.0247 2.0613 2.0613 2.0785 2.1036 2.1037 2.1059 2.1504 2.1504 2.1600 2.1625 2.1625 2.1654 2.1654 2.1680 2.1680 2.1945 2.2296 2.2296 2.2454 2.2470 2.2663 2.2779 2.2779 2.3129 2.3402 2.3402 2.5971 2.5974 2.7793 2.7793 3.0399 3.0400 3.4558 3.7428 3.7428 3.9120 4.2991 4.2991 4.3199 4.3222 4.4716 4.4716 4.5173 4.7419 5.1723 5.4784 5.4785 5.7987 5.9374 6.0005 6.0191 6.3626 6.4742 6.4743 6.5724 6.5726 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 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PWs) bands (ev): -9.1302 -4.8284 -3.9739 -3.9739 -3.5488 -2.7845 -2.7845 -1.9840 -1.9726 -1.9726 -1.5736 -1.5722 -1.5701 -1.5571 -1.5571 -1.4280 -1.4058 -1.4058 -1.3889 -1.3889 -1.3826 -1.3825 -1.2346 -1.1967 -1.1695 -1.0420 -1.0420 -1.0022 -0.9589 -0.9589 -0.9541 -0.9541 -0.8994 -0.8994 -0.8702 -0.8186 -0.8034 -0.8034 -0.6855 -0.6324 -0.6324 -0.6056 -0.5018 -0.4689 -0.4689 -0.4515 -0.3566 -0.3226 -0.3226 -0.2398 -0.2398 -0.2363 -0.2362 -0.1677 -0.0767 -0.0485 -0.0485 -0.0482 -0.0482 -0.0044 0.0665 0.0707 0.0707 0.1192 0.1704 0.1704 0.1939 0.1939 0.2024 0.2520 0.2959 0.4031 0.4032 0.4113 0.4150 0.4150 0.4352 0.4646 0.4646 0.4653 0.4653 0.5233 0.5233 0.5727 0.5852 0.5852 0.5874 0.5874 0.6118 0.6246 0.6689 0.6689 0.6710 0.7044 0.7259 0.7353 0.7433 0.7433 0.7597 0.7598 0.7737 0.8133 0.8165 0.8282 0.8282 0.8314 0.8684 0.8684 0.8918 0.9518 0.9518 0.9697 0.9697 1.0486 1.0737 1.0895 1.0895 1.1577 1.1578 1.2409 1.2409 1.2572 1.2572 1.2693 1.2754 1.2759 1.2760 1.2933 1.3278 1.3278 1.3385 1.3824 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6.0841 6.0865 6.0865 6.0871 6.4569 7.1173 7.8701 7.8701 8.1076 8.1076 8.1077 8.1077 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 0.9983 0.9983 0.9982 0.9982 0.9982 0.9982 0.9923 0.9923 0.9923 0.9923 0.9923 0.9923 0.9906 0.9906 0.9858 0.9433 0.9433 0.9433 0.9433 0.9433 0.9433 0.9164 0.9164 0.9164 0.9164 0.9164 0.9164 0.8542 0.8542 0.8542 0.8541 0.8541 0.8541 0.7769 0.7769 0.7768 0.7768 0.7768 0.7768 0.6911 0.6911 0.6449 0.6449 0.6449 0.6449 0.6449 0.6449 0.6171 0.6171 0.5323 0.5323 0.5323 0.5323 0.5323 0.5323 0.3086 0.3086 0.3085 0.3085 0.2856 0.2856 0.1858 0.1858 0.0951 0.0951 0.0951 0.0951 0.0951 0.0951 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -9.1304 -5.3272 -4.0102 -3.6103 -2.8610 -2.8610 -2.4584 -2.2958 -1.8619 -1.8619 -1.7447 -1.7447 -1.5739 -1.5707 -1.5691 -1.4837 -1.3775 -1.2230 -1.2230 -1.1992 -1.0645 -0.7721 -0.7721 -0.7288 -0.6784 -0.6784 -0.4703 -0.4703 -0.4197 -0.4060 -0.4060 -0.3808 -0.2925 -0.2697 -0.2697 -0.1930 -0.1930 -0.1557 -0.1557 -0.0876 -0.0876 -0.0256 -0.0256 0.0982 0.1090 0.1090 0.1432 0.1432 0.2165 0.2165 0.2176 0.2783 0.2783 0.3962 0.3962 0.4352 0.4352 0.5383 0.5906 0.5906 0.6270 0.6270 0.6694 0.6940 0.8212 0.8212 0.8695 0.8695 0.8912 0.8912 0.8972 0.9861 1.0131 1.0230 1.0230 1.0696 1.0837 1.1768 1.1901 1.1901 1.2035 1.2035 1.2338 1.2339 1.2706 1.2801 1.2846 1.2879 1.2879 1.3106 1.3106 1.3209 1.3312 1.3312 1.3393 1.3655 1.3693 1.3693 1.3928 1.3954 1.4254 1.4254 1.4515 1.4515 1.4604 1.5088 1.5088 1.5285 1.5304 1.5304 1.5462 1.5477 1.5492 1.6111 1.6111 1.6507 1.6742 1.7882 1.7882 1.8386 1.8707 1.8707 1.8852 1.9059 1.9059 1.9456 1.9457 2.0380 2.0655 2.0655 2.0779 2.0891 2.1340 2.1404 2.1404 2.1579 2.2447 2.2447 2.2467 2.2648 2.2648 2.3166 2.3282 2.3282 2.3838 2.3878 2.3937 2.4053 2.4305 2.4305 2.4738 2.4738 2.4843 2.5151 2.5659 2.5750 2.5750 2.5927 2.5927 2.6533 2.6533 2.6609 2.7124 2.7124 2.7412 2.7412 2.7495 2.7637 2.7735 2.7735 2.8147 2.8225 2.8225 2.8365 2.8365 2.9089 2.9089 2.9175 2.9330 2.9330 2.9725 2.9725 2.9976 2.9976 2.9992 3.0259 3.0327 3.0457 3.0855 3.0855 3.1115 3.1115 3.1286 3.1880 3.2885 3.3014 3.3070 3.3070 3.5189 3.5189 3.6608 3.7296 3.7297 4.0812 4.6141 4.6141 4.7680 5.0000 5.6883 5.6884 5.9693 5.9693 6.6715 6.6740 6.6740 6.7493 6.8475 6.8501 6.8501 7.3035 7.7777 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 0.9970 0.9970 0.9950 0.9944 0.9944 0.9903 0.9899 0.9893 0.9880 0.9846 0.9846 0.9764 0.9764 0.9738 0.9647 0.9428 0.9376 0.9376 0.9264 0.9264 0.8729 0.8729 0.8642 0.7919 0.7919 0.7404 0.7404 0.7241 0.6948 0.6736 0.6736 0.5776 0.5585 0.5585 0.5237 0.5237 0.3478 0.3478 0.3285 0.2953 0.2953 0.2201 0.2201 0.1800 0.1800 0.1777 0.1419 0.1339 0.1195 0.0836 0.0836 0.0657 0.0657 0.0560 0.0317 0.0118 0.0104 0.0098 0.0098 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): -9.1303 -4.6514 -4.6514 -3.3754 -3.3753 -3.0200 -3.0200 -1.9552 -1.9552 -1.7279 -1.7279 -1.5735 -1.5728 -1.5695 -1.1918 -1.1385 -1.0228 -1.0228 -1.0228 -1.0228 -0.9000 -0.9000 -0.8200 -0.8200 -0.8200 -0.8200 -0.7325 -0.7325 -0.5844 -0.5557 -0.4436 -0.4436 -0.4436 -0.4436 -0.4220 -0.1742 -0.1742 -0.1742 -0.1742 -0.0299 -0.0299 0.0163 0.0163 0.0163 0.0164 0.0286 0.2859 0.2859 0.2859 0.2859 0.3018 0.3018 0.4627 0.4627 0.4856 0.4856 0.4866 0.4866 0.4866 0.4866 0.5708 0.5708 0.6935 0.8105 0.8105 0.8172 0.8173 0.8244 0.8245 0.8913 0.8913 0.9330 0.9331 0.9331 0.9331 0.9722 0.9723 1.0292 1.0301 1.0301 1.0301 1.0301 1.1822 1.1822 1.1903 1.1903 1.2171 1.2172 1.2823 1.2823 1.2823 1.2823 1.2965 1.2965 1.3038 1.4237 1.4378 1.4378 1.4378 1.4378 1.5312 1.5313 1.5341 1.5341 1.5512 1.5512 1.5948 1.5948 1.6083 1.6083 1.6331 1.6331 1.6332 1.6332 1.7491 1.7491 1.7491 1.7491 1.7588 1.7588 1.7824 1.7826 1.8099 1.8687 1.9064 1.9064 1.9147 1.9149 1.9257 1.9257 1.9556 1.9556 1.9556 1.9556 2.0202 2.0202 2.1426 2.1426 2.1978 2.1978 2.2375 2.2377 2.3469 2.3469 2.3469 2.3469 2.3839 2.3839 2.4208 2.4208 2.4999 2.4999 2.4999 2.4999 2.5357 2.6084 2.6120 2.6120 2.6120 2.6120 2.6583 2.6583 2.6687 2.6687 2.7570 2.7570 2.7910 2.7910 2.8449 2.8449 2.8613 2.8713 2.8727 2.8732 2.8879 2.8879 2.8879 2.8879 2.9616 2.9616 3.0131 3.0131 3.0250 3.0369 3.0369 3.0369 3.0369 3.1304 3.1793 3.1793 3.1793 3.1793 3.2533 3.2820 3.7273 3.7274 3.7347 4.0730 4.0749 4.3941 4.3941 4.3941 4.3941 4.8653 4.8653 4.8653 4.8653 4.9527 5.2960 5.3096 5.5544 5.5703 5.5705 5.5853 6.0598 6.0599 6.0599 6.0599 7.2490 7.4872 7.4908 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 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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): -9.1304 -5.3272 -4.0102 -3.6103 -2.8610 -2.8610 -2.4584 -2.2958 -1.8619 -1.8619 -1.7447 -1.7447 -1.5739 -1.5707 -1.5691 -1.4837 -1.3775 -1.2230 -1.2230 -1.1992 -1.0645 -0.7721 -0.7721 -0.7288 -0.6784 -0.6784 -0.4703 -0.4703 -0.4197 -0.4060 -0.4060 -0.3808 -0.2925 -0.2697 -0.2697 -0.1930 -0.1930 -0.1557 -0.1557 -0.0876 -0.0876 -0.0256 -0.0256 0.0982 0.1090 0.1090 0.1432 0.1432 0.2165 0.2165 0.2176 0.2783 0.2783 0.3962 0.3962 0.4352 0.4352 0.5383 0.5906 0.5906 0.6270 0.6270 0.6694 0.6940 0.8212 0.8212 0.8695 0.8695 0.8912 0.8912 0.8972 0.9861 1.0131 1.0230 1.0230 1.0696 1.0837 1.1768 1.1901 1.1901 1.2035 1.2035 1.2338 1.2339 1.2706 1.2801 1.2846 1.2879 1.2879 1.3106 1.3106 1.3209 1.3312 1.3312 1.3393 1.3655 1.3693 1.3693 1.3928 1.3954 1.4254 1.4254 1.4515 1.4515 1.4604 1.5088 1.5088 1.5285 1.5304 1.5304 1.5462 1.5477 1.5492 1.6111 1.6111 1.6507 1.6742 1.7882 1.7882 1.8386 1.8707 1.8707 1.8852 1.9059 1.9059 1.9456 1.9457 2.0380 2.0655 2.0655 2.0779 2.0891 2.1340 2.1404 2.1404 2.1579 2.2447 2.2447 2.2467 2.2648 2.2648 2.3166 2.3282 2.3282 2.3838 2.3878 2.3937 2.4053 2.4305 2.4305 2.4738 2.4738 2.4843 2.5151 2.5659 2.5750 2.5750 2.5927 2.5927 2.6533 2.6533 2.6609 2.7124 2.7124 2.7412 2.7412 2.7495 2.7637 2.7735 2.7735 2.8147 2.8225 2.8225 2.8365 2.8365 2.9089 2.9089 2.9175 2.9330 2.9330 2.9725 2.9725 2.9976 2.9976 2.9992 3.0259 3.0327 3.0457 3.0855 3.0855 3.1115 3.1115 3.1286 3.1880 3.2885 3.3014 3.3070 3.3070 3.5189 3.5189 3.6608 3.7296 3.7297 4.0812 4.6141 4.6141 4.7680 5.0000 5.6883 5.6884 5.9693 5.9693 6.6715 6.6740 6.6740 6.7493 6.8475 6.8501 6.8501 7.3035 7.7777 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 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0.2201 0.1800 0.1800 0.1777 0.1419 0.1339 0.1195 0.0836 0.0836 0.0657 0.0657 0.0560 0.0317 0.0118 0.0104 0.0098 0.0098 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): -9.1303 -4.8726 -4.0082 -4.0082 -3.5804 -2.7920 -2.7920 -1.9043 -1.8845 -1.8845 -1.5736 -1.5722 -1.5700 -1.2554 -1.2554 -1.1702 -1.1702 -1.1424 -1.1424 -1.0515 -1.0515 -1.0444 -0.9480 -0.7949 -0.7587 -0.6195 -0.5675 -0.5675 -0.5391 -0.5391 -0.5056 -0.5056 -0.4234 -0.4054 -0.4054 -0.3069 -0.3069 -0.2906 -0.2383 -0.1262 -0.0039 -0.0039 0.0696 0.0764 0.0966 0.0966 0.2186 0.2186 0.2416 0.3622 0.3622 0.3979 0.3979 0.4570 0.4635 0.4742 0.5123 0.5123 0.6202 0.6202 0.6433 0.6433 0.6580 0.6581 0.6928 0.7969 0.7969 0.8357 0.8423 0.8530 0.8872 1.0003 1.0003 1.0094 1.0094 1.0275 1.0324 1.0749 1.0749 1.0768 1.0768 1.1163 1.1163 1.1592 1.1592 1.2068 1.2079 1.2137 1.2137 1.2151 1.2151 1.2686 1.2822 1.3128 1.3153 1.3541 1.3541 1.3692 1.4054 1.4054 1.4155 1.4297 1.4297 1.4662 1.4733 1.4745 1.5516 1.5635 1.5635 1.5671 1.5671 1.5771 1.5771 1.7091 1.7189 1.7190 1.8032 1.8032 1.8390 1.8510 1.8784 1.8785 1.8797 1.8982 1.9087 1.9201 1.9201 1.9277 1.9277 1.9454 2.0000 2.0000 2.0463 2.0604 2.1332 2.1333 2.2391 2.2391 2.2486 2.2486 2.2569 2.2641 2.2886 2.3186 2.3186 2.3251 2.3251 2.3761 2.4242 2.4242 2.4303 2.4303 2.4604 2.4604 2.4716 2.4942 2.4943 2.5015 2.5281 2.5281 2.5732 2.5884 2.6706 2.6707 2.7755 2.7755 2.8058 2.8058 2.8400 2.8754 2.9156 2.9156 2.9232 2.9369 2.9444 2.9444 2.9548 2.9548 2.9554 2.9830 3.0011 3.0011 3.0539 3.0643 3.0643 3.0908 3.0908 3.1233 3.1782 3.1890 3.1890 3.2236 3.2241 3.4528 3.4528 3.6228 3.6228 3.8572 4.1192 4.1192 4.4626 4.6695 4.6717 4.6718 4.6720 4.7970 4.7970 4.9406 4.9572 5.4585 5.6204 5.6205 6.0956 6.1928 6.2054 6.2129 6.6198 6.6706 6.6707 6.7914 7.0126 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 0.9975 0.9975 0.9972 0.9970 0.9962 0.9949 0.9949 0.9946 0.9946 0.9910 0.9855 0.9855 0.9846 0.9846 0.9793 0.9793 0.9769 0.9712 0.9712 0.9691 0.9600 0.9600 0.9387 0.9293 0.8524 0.8524 0.6692 0.6692 0.5992 0.5992 0.5149 0.4270 0.3327 0.3327 0.3161 0.2872 0.2722 0.2722 0.2520 0.2520 0.2508 0.2027 0.1749 0.1749 0.1112 0.1013 0.1013 0.0796 0.0796 0.0588 0.0348 0.0314 0.0314 0.0224 0.0223 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): -9.1303 -4.8726 -4.0082 -4.0082 -3.5804 -2.7920 -2.7920 -1.9043 -1.8845 -1.8845 -1.5735 -1.5722 -1.5701 -1.2554 -1.2554 -1.1702 -1.1702 -1.1424 -1.1424 -1.0515 -1.0515 -1.0444 -0.9480 -0.7949 -0.7587 -0.6195 -0.5675 -0.5675 -0.5391 -0.5391 -0.5056 -0.5056 -0.4234 -0.4054 -0.4054 -0.3069 -0.3069 -0.2906 -0.2383 -0.1262 -0.0039 -0.0039 0.0696 0.0764 0.0966 0.0966 0.2186 0.2186 0.2416 0.3622 0.3622 0.3979 0.3979 0.4570 0.4635 0.4742 0.5123 0.5123 0.6202 0.6202 0.6433 0.6433 0.6580 0.6581 0.6928 0.7969 0.7969 0.8357 0.8423 0.8530 0.8872 1.0003 1.0003 1.0094 1.0094 1.0275 1.0324 1.0749 1.0749 1.0768 1.0768 1.1163 1.1163 1.1592 1.1592 1.2068 1.2079 1.2137 1.2137 1.2151 1.2151 1.2686 1.2822 1.3128 1.3153 1.3541 1.3541 1.3692 1.4054 1.4054 1.4155 1.4297 1.4297 1.4662 1.4733 1.4745 1.5516 1.5635 1.5635 1.5671 1.5671 1.5771 1.5771 1.7091 1.7189 1.7190 1.8032 1.8032 1.8390 1.8510 1.8784 1.8785 1.8797 1.8982 1.9087 1.9201 1.9201 1.9277 1.9277 1.9454 2.0000 2.0000 2.0463 2.0604 2.1332 2.1333 2.2391 2.2391 2.2486 2.2486 2.2569 2.2641 2.2886 2.3186 2.3186 2.3251 2.3251 2.3761 2.4242 2.4242 2.4303 2.4303 2.4604 2.4604 2.4716 2.4942 2.4943 2.5015 2.5281 2.5281 2.5732 2.5884 2.6706 2.6707 2.7755 2.7755 2.8058 2.8058 2.8400 2.8754 2.9156 2.9156 2.9232 2.9369 2.9444 2.9444 2.9548 2.9548 2.9554 2.9830 3.0011 3.0011 3.0539 3.0643 3.0643 3.0908 3.0908 3.1233 3.1782 3.1890 3.1890 3.2236 3.2241 3.4528 3.4528 3.6228 3.6228 3.8572 4.1192 4.1192 4.4626 4.6695 4.6717 4.6718 4.6720 4.7970 4.7970 4.9406 4.9572 5.4585 5.6204 5.6205 6.0956 6.1928 6.2054 6.2129 6.6198 6.6706 6.6707 6.7914 7.0131 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 0.9975 0.9975 0.9972 0.9970 0.9962 0.9949 0.9949 0.9946 0.9946 0.9910 0.9855 0.9855 0.9846 0.9846 0.9793 0.9793 0.9769 0.9712 0.9712 0.9691 0.9600 0.9600 0.9387 0.9293 0.8524 0.8524 0.6692 0.6692 0.5992 0.5992 0.5149 0.4270 0.3327 0.3327 0.3161 0.2872 0.2722 0.2722 0.2520 0.2520 0.2508 0.2027 0.1749 0.1749 0.1112 0.1013 0.1013 0.0796 0.0796 0.0588 0.0348 0.0314 0.0314 0.0224 0.0223 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): -9.1304 -5.3272 -4.0102 -3.6103 -2.8610 -2.8610 -2.4584 -2.2958 -1.8619 -1.8619 -1.7447 -1.7447 -1.5739 -1.5707 -1.5691 -1.4837 -1.3775 -1.2230 -1.2230 -1.1992 -1.0645 -0.7721 -0.7721 -0.7288 -0.6784 -0.6784 -0.4703 -0.4703 -0.4197 -0.4060 -0.4060 -0.3808 -0.2925 -0.2697 -0.2697 -0.1930 -0.1930 -0.1557 -0.1557 -0.0876 -0.0876 -0.0256 -0.0256 0.0982 0.1090 0.1090 0.1432 0.1432 0.2165 0.2165 0.2176 0.2783 0.2783 0.3962 0.3962 0.4352 0.4352 0.5383 0.5906 0.5906 0.6270 0.6270 0.6694 0.6940 0.8212 0.8212 0.8695 0.8695 0.8912 0.8912 0.8972 0.9861 1.0131 1.0230 1.0230 1.0696 1.0837 1.1768 1.1901 1.1901 1.2035 1.2035 1.2338 1.2339 1.2706 1.2801 1.2846 1.2879 1.2879 1.3106 1.3106 1.3209 1.3312 1.3312 1.3393 1.3655 1.3693 1.3693 1.3928 1.3954 1.4254 1.4254 1.4515 1.4515 1.4604 1.5088 1.5088 1.5285 1.5304 1.5304 1.5462 1.5477 1.5492 1.6111 1.6111 1.6507 1.6742 1.7882 1.7882 1.8386 1.8707 1.8707 1.8852 1.9059 1.9059 1.9456 1.9457 2.0380 2.0655 2.0655 2.0779 2.0891 2.1340 2.1404 2.1404 2.1579 2.2447 2.2447 2.2467 2.2648 2.2648 2.3166 2.3282 2.3282 2.3838 2.3878 2.3937 2.4053 2.4305 2.4305 2.4738 2.4738 2.4843 2.5151 2.5659 2.5750 2.5750 2.5927 2.5927 2.6533 2.6533 2.6609 2.7124 2.7124 2.7412 2.7412 2.7495 2.7637 2.7735 2.7735 2.8147 2.8225 2.8225 2.8365 2.8365 2.9089 2.9089 2.9175 2.9330 2.9330 2.9725 2.9725 2.9976 2.9976 2.9992 3.0259 3.0327 3.0457 3.0855 3.0855 3.1115 3.1115 3.1286 3.1880 3.2885 3.3014 3.3070 3.3070 3.5189 3.5189 3.6608 3.7296 3.7297 4.0812 4.6141 4.6141 4.7680 5.0000 5.6883 5.6884 5.9693 5.9693 6.6715 6.6740 6.6740 6.7493 6.8475 6.8501 6.8501 7.3035 7.7777 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 0.9970 0.9970 0.9950 0.9944 0.9944 0.9903 0.9899 0.9893 0.9880 0.9846 0.9846 0.9764 0.9764 0.9738 0.9647 0.9428 0.9376 0.9376 0.9264 0.9264 0.8729 0.8729 0.8642 0.7919 0.7919 0.7404 0.7404 0.7241 0.6948 0.6736 0.6736 0.5776 0.5585 0.5585 0.5237 0.5237 0.3478 0.3478 0.3285 0.2953 0.2953 0.2201 0.2201 0.1800 0.1800 0.1777 0.1419 0.1339 0.1195 0.0836 0.0836 0.0657 0.0657 0.0560 0.0317 0.0118 0.0104 0.0098 0.0098 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): -9.1303 -4.6514 -4.6514 -3.3754 -3.3753 -3.0200 -3.0200 -1.9552 -1.9552 -1.7279 -1.7279 -1.5735 -1.5728 -1.5695 -1.1918 -1.1385 -1.0228 -1.0228 -1.0228 -1.0228 -0.9000 -0.9000 -0.8200 -0.8200 -0.8200 -0.8200 -0.7325 -0.7325 -0.5844 -0.5557 -0.4436 -0.4436 -0.4436 -0.4436 -0.4220 -0.1742 -0.1742 -0.1742 -0.1742 -0.0299 -0.0299 0.0163 0.0163 0.0163 0.0164 0.0286 0.2859 0.2859 0.2859 0.2859 0.3018 0.3018 0.4627 0.4627 0.4856 0.4856 0.4866 0.4866 0.4866 0.4866 0.5708 0.5708 0.6935 0.8105 0.8105 0.8172 0.8173 0.8244 0.8245 0.8913 0.8913 0.9330 0.9331 0.9331 0.9331 0.9722 0.9723 1.0292 1.0301 1.0301 1.0301 1.0301 1.1822 1.1822 1.1903 1.1903 1.2171 1.2172 1.2823 1.2823 1.2823 1.2823 1.2965 1.2965 1.3038 1.4237 1.4378 1.4378 1.4378 1.4378 1.5312 1.5313 1.5341 1.5341 1.5512 1.5512 1.5948 1.5948 1.6083 1.6083 1.6331 1.6331 1.6332 1.6332 1.7491 1.7491 1.7491 1.7491 1.7588 1.7588 1.7824 1.7826 1.8099 1.8687 1.9064 1.9064 1.9147 1.9149 1.9257 1.9257 1.9556 1.9556 1.9556 1.9556 2.0202 2.0202 2.1426 2.1426 2.1978 2.1978 2.2375 2.2377 2.3469 2.3469 2.3469 2.3469 2.3839 2.3839 2.4208 2.4208 2.4999 2.4999 2.4999 2.4999 2.5357 2.6084 2.6120 2.6120 2.6120 2.6120 2.6583 2.6583 2.6687 2.6687 2.7570 2.7570 2.7910 2.7910 2.8449 2.8449 2.8613 2.8713 2.8727 2.8732 2.8879 2.8879 2.8879 2.8879 2.9616 2.9616 3.0131 3.0131 3.0250 3.0369 3.0369 3.0369 3.0369 3.1304 3.1793 3.1793 3.1793 3.1793 3.2533 3.2820 3.7273 3.7274 3.7347 4.0730 4.0749 4.3941 4.3941 4.3941 4.3941 4.8653 4.8653 4.8653 4.8653 4.9527 5.2960 5.3096 5.5544 5.5703 5.5705 5.5853 6.0598 6.0599 6.0599 6.0599 7.2490 7.4872 7.4909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 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): -9.1303 -4.8726 -4.0082 -4.0082 -3.5804 -2.7920 -2.7920 -1.9043 -1.8845 -1.8845 -1.5735 -1.5722 -1.5701 -1.2554 -1.2554 -1.1702 -1.1702 -1.1424 -1.1424 -1.0515 -1.0515 -1.0444 -0.9480 -0.7949 -0.7587 -0.6195 -0.5675 -0.5675 -0.5391 -0.5391 -0.5056 -0.5056 -0.4234 -0.4054 -0.4054 -0.3069 -0.3069 -0.2906 -0.2383 -0.1262 -0.0039 -0.0039 0.0696 0.0764 0.0966 0.0966 0.2186 0.2186 0.2416 0.3622 0.3622 0.3979 0.3979 0.4570 0.4635 0.4742 0.5123 0.5123 0.6202 0.6202 0.6433 0.6433 0.6580 0.6581 0.6928 0.7969 0.7969 0.8357 0.8423 0.8530 0.8872 1.0003 1.0003 1.0094 1.0094 1.0275 1.0324 1.0749 1.0749 1.0768 1.0768 1.1163 1.1163 1.1592 1.1592 1.2068 1.2079 1.2137 1.2137 1.2151 1.2151 1.2686 1.2822 1.3128 1.3153 1.3541 1.3541 1.3692 1.4054 1.4054 1.4155 1.4297 1.4297 1.4662 1.4733 1.4745 1.5516 1.5635 1.5635 1.5671 1.5671 1.5771 1.5771 1.7091 1.7189 1.7190 1.8032 1.8032 1.8390 1.8510 1.8784 1.8785 1.8797 1.8982 1.9087 1.9201 1.9201 1.9277 1.9277 1.9454 2.0000 2.0000 2.0463 2.0604 2.1332 2.1333 2.2391 2.2391 2.2486 2.2486 2.2569 2.2641 2.2886 2.3186 2.3186 2.3251 2.3251 2.3761 2.4242 2.4242 2.4303 2.4303 2.4604 2.4604 2.4716 2.4942 2.4943 2.5015 2.5281 2.5281 2.5732 2.5884 2.6706 2.6707 2.7755 2.7755 2.8058 2.8058 2.8400 2.8754 2.9156 2.9156 2.9232 2.9369 2.9444 2.9444 2.9548 2.9548 2.9554 2.9830 3.0011 3.0011 3.0539 3.0643 3.0643 3.0908 3.0908 3.1233 3.1782 3.1890 3.1890 3.2236 3.2241 3.4528 3.4528 3.6228 3.6228 3.8572 4.1192 4.1192 4.4626 4.6695 4.6717 4.6718 4.6720 4.7970 4.7970 4.9406 4.9572 5.4585 5.6204 5.6205 6.0956 6.1928 6.2054 6.2129 6.6199 6.6706 6.6707 6.7914 7.0127 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 0.9975 0.9975 0.9972 0.9970 0.9962 0.9949 0.9949 0.9946 0.9946 0.9910 0.9855 0.9855 0.9846 0.9846 0.9793 0.9793 0.9769 0.9712 0.9712 0.9691 0.9600 0.9600 0.9387 0.9293 0.8524 0.8524 0.6692 0.6692 0.5992 0.5992 0.5149 0.4270 0.3327 0.3327 0.3161 0.2872 0.2722 0.2722 0.2520 0.2520 0.2508 0.2027 0.1749 0.1749 0.1112 0.1013 0.1013 0.0796 0.0796 0.0588 0.0348 0.0314 0.0314 0.0224 0.0223 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): -9.1303 -4.6514 -4.6514 -3.3754 -3.3753 -3.0200 -3.0200 -1.9552 -1.9552 -1.7279 -1.7279 -1.5735 -1.5728 -1.5696 -1.1918 -1.1385 -1.0228 -1.0228 -1.0228 -1.0228 -0.9000 -0.9000 -0.8200 -0.8200 -0.8200 -0.8200 -0.7325 -0.7325 -0.5844 -0.5557 -0.4436 -0.4436 -0.4436 -0.4436 -0.4220 -0.1742 -0.1742 -0.1742 -0.1742 -0.0299 -0.0299 0.0163 0.0163 0.0163 0.0164 0.0286 0.2859 0.2859 0.2859 0.2859 0.3018 0.3018 0.4627 0.4627 0.4856 0.4856 0.4866 0.4866 0.4866 0.4866 0.5708 0.5708 0.6935 0.8105 0.8105 0.8172 0.8173 0.8244 0.8245 0.8913 0.8913 0.9330 0.9331 0.9331 0.9331 0.9722 0.9723 1.0292 1.0301 1.0301 1.0301 1.0301 1.1822 1.1822 1.1903 1.1903 1.2171 1.2172 1.2823 1.2823 1.2823 1.2823 1.2965 1.2965 1.3038 1.4237 1.4378 1.4378 1.4378 1.4378 1.5312 1.5313 1.5341 1.5341 1.5512 1.5512 1.5948 1.5948 1.6083 1.6083 1.6331 1.6331 1.6332 1.6332 1.7491 1.7491 1.7491 1.7491 1.7588 1.7588 1.7824 1.7826 1.8099 1.8687 1.9064 1.9064 1.9147 1.9149 1.9257 1.9257 1.9556 1.9556 1.9556 1.9556 2.0202 2.0202 2.1426 2.1426 2.1978 2.1978 2.2375 2.2377 2.3469 2.3469 2.3469 2.3469 2.3839 2.3839 2.4208 2.4208 2.4999 2.4999 2.4999 2.4999 2.5357 2.6084 2.6120 2.6120 2.6120 2.6120 2.6583 2.6583 2.6687 2.6687 2.7570 2.7570 2.7910 2.7910 2.8449 2.8449 2.8613 2.8713 2.8727 2.8732 2.8879 2.8879 2.8879 2.8879 2.9616 2.9616 3.0131 3.0131 3.0250 3.0369 3.0369 3.0369 3.0369 3.1304 3.1793 3.1793 3.1793 3.1793 3.2533 3.2820 3.7273 3.7274 3.7347 4.0730 4.0749 4.3941 4.3941 4.3941 4.3941 4.8653 4.8653 4.8653 4.8653 4.9527 5.2960 5.3096 5.5544 5.5703 5.5705 5.5853 6.0598 6.0599 6.0599 6.0599 7.2490 7.4873 7.4908 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 0.9933 0.9933 0.9932 0.9932 0.9903 0.9903 0.9860 0.9860 0.9696 0.9696 0.9696 0.9696 0.9570 0.9150 0.9121 0.9121 0.9121 0.9121 0.8672 0.8672 0.8548 0.8548 0.7089 0.7089 0.6341 0.6341 0.5027 0.5027 0.4618 0.4372 0.4336 0.4325 0.3967 0.3967 0.3967 0.3967 0.2394 0.2394 0.1583 0.1583 0.1431 0.1291 0.1291 0.1291 0.1291 0.0550 0.0344 0.0344 0.0344 0.0344 0.0167 0.0126 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 2.8460 ev ! total energy = -6777.87387010 Ry Harris-Foulkes estimate = -6777.87387010 Ry estimated scf accuracy < 7.9E-09 Ry total all-electron energy = -109647.739347 Ry The total energy is the sum of the following terms: one-electron contribution = -18317.58095350 Ry hartree contribution = 9566.08014656 Ry xc contribution = -1522.46188652 Ry ewald contribution = 6619.93231873 Ry one-center paw contrib. = -3123.68533481 Ry -> PAW hartree energy AE = 241.47172947 Ry -> PAW hartree energy PS = -240.43245493 Ry -> PAW xc energy AE = -389.20350364 Ry -> PAW xc energy PS = 128.40510669 Ry -> total E_H with PAW = 9567.11942110 Ry -> total E_XC with PAW = -1783.26028348 Ry smearing contrib. (-TS) = -0.15816055 Ry total magnetization = 23.61 Bohr mag/cell absolute magnetization = 27.10 Bohr mag/cell convergence has been achieved in 39 iterations negative rho (up, down): 1.383E-04 8.382E-05 ----------------------------------------------- Non-local corr. energy = 19.59078676 Ry ----------------------------------------------- Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00001217 0.00000713 -0.00059584 atom 2 type 1 force = 0.00000854 0.00001053 -0.00059709 atom 3 type 1 force = 0.00000598 -0.00000206 -0.00063457 atom 4 type 1 force = -0.00000331 0.00000514 -0.00059942 atom 5 type 1 force = 0.00000259 0.00000298 -0.00052222 atom 6 type 1 force = -0.00000114 -0.00000912 -0.00059905 atom 7 type 1 force = -0.00000844 -0.00000068 -0.00062668 atom 8 type 1 force = -0.00001131 0.00000185 -0.00059692 atom 9 type 1 force = -0.00000494 -0.00001576 -0.00059604 atom 10 type 1 force = 0.00000524 -0.00000789 -0.00042495 atom 11 type 1 force = -0.00000811 0.00000679 -0.00042160 atom 12 type 1 force = 0.00000458 0.00000194 -0.00041898 atom 13 type 1 force = 0.00000334 -0.00000627 -0.00041506 atom 14 type 1 force = 0.00000580 0.00000126 -0.00042130 atom 15 type 1 force = -0.00000615 0.00000673 -0.00041559 atom 16 type 1 force = -0.00000873 -0.00000053 -0.00042062 atom 17 type 1 force = 0.00000237 -0.00000167 -0.00042032 atom 18 type 1 force = 0.00000170 -0.00000056 -0.00042394 atom 19 type 1 force = 0.00000753 -0.00000633 0.00042009 atom 20 type 1 force = -0.00000061 0.00000742 0.00042190 atom 21 type 1 force = -0.00000018 0.00000313 0.00041909 atom 22 type 1 force = 0.00000097 -0.00000185 0.00041255 atom 23 type 1 force = 0.00000515 0.00000155 0.00041348 atom 24 type 1 force = 0.00000002 0.00000394 0.00041118 atom 25 type 1 force = -0.00000846 -0.00000611 0.00041694 atom 26 type 1 force = -0.00000478 0.00000099 0.00041790 atom 27 type 1 force = 0.00000014 -0.00000271 0.00041495 atom 28 type 1 force = 0.00000270 0.00000227 0.00059575 atom 29 type 1 force = 0.00000127 -0.00000149 0.00059524 atom 30 type 1 force = -0.00000369 -0.00000020 0.00062712 atom 31 type 1 force = -0.00000788 0.00000342 0.00059576 atom 32 type 1 force = -0.00000144 -0.00000488 0.00053481 atom 33 type 1 force = -0.00000297 -0.00000551 0.00059496 atom 34 type 1 force = 0.00000521 0.00000515 0.00063785 atom 35 type 1 force = -0.00000000 0.00000334 0.00059482 atom 36 type 1 force = 0.00000677 -0.00000193 0.00059347 atom 37 type 2 force = 0.00002042 -0.00001190 0.00061430 atom 38 type 3 force = 0.00034681 0.00019437 0.00015561 atom 39 type 3 force = -0.00037194 0.00021470 0.00016348 atom 40 type 3 force = 0.00000504 -0.00039735 0.00015557 atom 41 type 3 force = -0.00000025 0.00000015 -0.00105663 The non-local contrib. to forces atom 1 type 1 force = -0.00000957 -0.00002472 0.08736679 atom 2 type 1 force = -0.00002994 0.00000764 0.08736597 atom 3 type 1 force = 0.00000639 -0.00000215 0.08748673 atom 4 type 1 force = 0.00001843 -0.00002696 0.08736422 atom 5 type 1 force = 0.00000243 0.00000300 0.08705303 atom 6 type 1 force = -0.00001813 0.00002560 0.08736386 atom 7 type 1 force = -0.00000860 -0.00000065 0.08748810 atom 8 type 1 force = 0.00002737 -0.00000097 0.08736644 atom 9 type 1 force = 0.00001174 0.00001919 0.08736742 atom 10 type 1 force = 0.00000544 -0.00001161 0.00084702 atom 11 type 1 force = -0.00001139 0.00000891 0.00085062 atom 12 type 1 force = 0.00000134 0.00000004 0.00085689 atom 13 type 1 force = 0.00000467 -0.00000718 0.00086110 atom 14 type 1 force = 0.00000887 0.00000309 0.00085088 atom 15 type 1 force = -0.00000636 0.00000834 0.00086075 atom 16 type 1 force = -0.00001024 -0.00000114 0.00085554 atom 17 type 1 force = 0.00000255 0.00000227 0.00085560 atom 18 type 1 force = 0.00000512 -0.00000255 0.00085154 atom 19 type 1 force = 0.00000820 -0.00000701 -0.00084656 atom 20 type 1 force = -0.00000063 0.00000819 -0.00084460 atom 21 type 1 force = 0.00000308 0.00000499 -0.00085721 atom 22 type 1 force = 0.00000095 -0.00000562 -0.00086404 atom 23 type 1 force = 0.00000274 0.00000030 -0.00086489 atom 24 type 1 force = -0.00000308 0.00000577 -0.00086531 atom 25 type 1 force = -0.00000913 -0.00000654 -0.00084987 atom 26 type 1 force = -0.00000235 -0.00000040 -0.00086032 atom 27 type 1 force = 0.00000011 0.00000015 -0.00086341 atom 28 type 1 force = -0.00000519 0.00000787 -0.08738846 atom 29 type 1 force = 0.00000256 -0.00001118 -0.08738885 atom 30 type 1 force = -0.00000356 0.00000002 -0.08739911 atom 31 type 1 force = 0.00000005 0.00000930 -0.08738817 atom 32 type 1 force = -0.00000144 -0.00000486 -0.08727797 atom 33 type 1 force = 0.00000608 -0.00000146 -0.08738858 atom 34 type 1 force = 0.00000514 0.00000500 -0.08746157 atom 35 type 1 force = -0.00000128 -0.00000646 -0.08738950 atom 36 type 1 force = -0.00000249 0.00000203 -0.08739065 atom 37 type 2 force = 0.00002470 -0.00001448 -0.00001007 atom 38 type 3 force = -0.06402853 -0.03696862 -0.02614395 atom 39 type 3 force = 0.06403340 -0.03696973 -0.02614663 atom 40 type 3 force = 0.00000151 0.07393460 -0.02614393 atom 41 type 3 force = -0.00000005 0.00000003 0.07837574 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 = 0.01783089 0.03020518 -108.23100370 atom 2 type 1 force = 0.03507655 0.00033453 -108.23100396 atom 3 type 1 force = -0.00000927 -0.00000068 -108.26427198 atom 4 type 1 force = -0.01784474 0.03020811 -108.23100115 atom 5 type 1 force = -0.00000481 -0.00000577 -108.15911929 atom 6 type 1 force = 0.01724120 -0.03055342 -108.23100297 atom 7 type 1 force = 0.00001320 0.00000489 -108.26540535 atom 8 type 1 force = -0.03507139 0.00034895 -108.23100780 atom 9 type 1 force = -0.01723188 -0.03054250 -108.23101102 atom 10 type 1 force = -0.00001084 0.00606806 -36.07002174 atom 11 type 1 force = 0.00525565 -0.00303450 -36.07002644 atom 12 type 1 force = 0.00089945 0.00051304 -36.07816188 atom 13 type 1 force = -0.00430609 0.00249912 -36.07673322 atom 14 type 1 force = -0.00524593 -0.00302315 -36.07002801 atom 15 type 1 force = 0.00001272 -0.00498287 -36.07673611 atom 16 type 1 force = 0.00431833 0.00248369 -36.07672162 atom 17 type 1 force = -0.00001075 -0.00103944 -36.07815528 atom 18 type 1 force = -0.00091253 0.00051698 -36.07815475 atom 19 type 1 force = -0.00488372 0.00282186 36.07065330 atom 20 type 1 force = 0.00000188 -0.00563118 36.07065038 atom 21 type 1 force = -0.00098627 -0.00057890 36.07778675 atom 22 type 1 force = -0.00000804 0.00114015 36.07780185 atom 23 type 1 force = -0.00387709 -0.00222798 36.07632973 atom 24 type 1 force = 0.00098872 -0.00058384 36.07780666 atom 25 type 1 force = 0.00489163 0.00281883 36.07066033 atom 26 type 1 force = 0.00387588 -0.00222432 36.07631579 atom 27 type 1 force = -0.00000427 0.00446551 36.07632200 atom 28 type 1 force = 0.01637276 0.02696217 108.23082736 atom 29 type 1 force = 0.03153669 0.00070519 108.23082246 atom 30 type 1 force = 0.00001156 -0.00000176 108.26033663 atom 31 type 1 force = -0.01635589 0.02695839 108.23082389 atom 32 type 1 force = 0.00000357 0.00001005 108.16701660 atom 33 type 1 force = 0.01516808 -0.02765263 108.23082573 atom 34 type 1 force = -0.00001597 -0.00000853 108.26269821 atom 35 type 1 force = -0.03153993 0.00068982 108.23082540 atom 36 type 1 force = -0.01517955 -0.02766322 108.23082954 atom 37 type 2 force = -0.00011115 0.00006516 0.00357622 atom 38 type 3 force = -1.76290022 -1.01784397 0.21920234 atom 39 type 3 force = 1.76295463 -1.01784286 0.21916521 atom 40 type 3 force = 0.00002904 2.03563803 0.21920258 atom 41 type 3 force = -0.00000254 0.00000148 -0.66116301 The core correction contribution to forces atom 1 type 1 force = 0.00000235 0.00000121 -0.01606792 atom 2 type 1 force = 0.00000222 0.00000146 -0.01606784 atom 3 type 1 force = 0.00000003 -0.00000000 -0.01606580 atom 4 type 1 force = -0.00000234 0.00000119 -0.01606776 atom 5 type 1 force = -0.00000000 0.00000002 -0.01607749 atom 6 type 1 force = -0.00000017 -0.00000265 -0.01606779 atom 7 type 1 force = -0.00000002 0.00000001 -0.01606130 atom 8 type 1 force = -0.00000222 0.00000145 -0.01606778 atom 9 type 1 force = 0.00000015 -0.00000265 -0.01606783 atom 10 type 1 force = 0.00000002 -0.00000459 0.00348995 atom 11 type 1 force = -0.00000399 0.00000231 0.00348999 atom 12 type 1 force = -0.00000198 -0.00000115 0.00348511 atom 13 type 1 force = 0.00000076 -0.00000045 0.00349061 atom 14 type 1 force = 0.00000398 0.00000229 0.00348999 atom 15 type 1 force = 0.00000001 0.00000088 0.00349061 atom 16 type 1 force = -0.00000076 -0.00000042 0.00349058 atom 17 type 1 force = 0.00000000 0.00000228 0.00348509 atom 18 type 1 force = 0.00000198 -0.00000115 0.00348508 atom 19 type 1 force = 0.00000268 -0.00000156 -0.00354388 atom 20 type 1 force = 0.00000003 0.00000308 -0.00354388 atom 21 type 1 force = 0.00000181 0.00000103 -0.00354346 atom 22 type 1 force = -0.00000001 -0.00000207 -0.00354349 atom 23 type 1 force = -0.00000038 -0.00000021 -0.00354374 atom 24 type 1 force = -0.00000177 0.00000101 -0.00354349 atom 25 type 1 force = -0.00000268 -0.00000154 -0.00354392 atom 26 type 1 force = 0.00000039 -0.00000021 -0.00354375 atom 27 type 1 force = 0.00000000 0.00000044 -0.00354375 atom 28 type 1 force = 0.00000164 -0.00000001 0.01601508 atom 29 type 1 force = 0.00000080 0.00000143 0.01601510 atom 30 type 1 force = 0.00000002 -0.00000001 0.01602024 atom 31 type 1 force = -0.00000164 -0.00000000 0.01601522 atom 32 type 1 force = -0.00000000 -0.00000002 0.01601124 atom 33 type 1 force = -0.00000085 -0.00000142 0.01601524 atom 34 type 1 force = -0.00000002 0.00000002 0.01601900 atom 35 type 1 force = -0.00000078 0.00000142 0.01601511 atom 36 type 1 force = 0.00000081 -0.00000141 0.01601520 atom 37 type 2 force = -0.00000078 0.00000045 -0.00000544 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 = -0.00000095 -0.00000032 -0.00006232 atom 2 type 1 force = -0.00000822 0.00000759 -0.00006317 atom 3 type 1 force = 0.00001314 -0.00000472 -0.00006397 atom 4 type 1 force = 0.00001962 -0.00000489 -0.00006620 atom 5 type 1 force = 0.00000550 0.00000653 -0.00005988 atom 6 type 1 force = -0.00000289 0.00001122 -0.00006615 atom 7 type 1 force = -0.00001849 -0.00000132 -0.00006542 atom 8 type 1 force = 0.00000266 -0.00001102 -0.00006217 atom 9 type 1 force = -0.00001035 -0.00000297 -0.00005929 atom 10 type 1 force = 0.00001163 -0.00000602 -0.00005115 atom 11 type 1 force = -0.00000794 0.00000940 -0.00004353 atom 12 type 1 force = 0.00000850 0.00000359 -0.00004100 atom 13 type 1 force = 0.00000301 -0.00001127 -0.00003839 atom 14 type 1 force = 0.00000288 -0.00000286 -0.00004305 atom 15 type 1 force = -0.00001340 0.00000984 -0.00003933 atom 16 type 1 force = -0.00001465 0.00000146 -0.00005047 atom 17 type 1 force = 0.00000505 -0.00000204 -0.00004390 atom 18 type 1 force = 0.00000486 -0.00000216 -0.00005234 atom 19 type 1 force = 0.00000487 -0.00000736 0.00009156 atom 20 type 1 force = -0.00000134 0.00000270 0.00009553 atom 21 type 1 force = -0.00000054 0.00000670 0.00010239 atom 22 type 1 force = 0.00000196 -0.00000408 0.00008773 atom 23 type 1 force = 0.00000836 0.00000189 0.00008435 atom 24 type 1 force = 0.00000020 0.00000841 0.00008527 atom 25 type 1 force = -0.00000671 -0.00000648 0.00008451 atom 26 type 1 force = -0.00000712 0.00000063 0.00009388 atom 27 type 1 force = 0.00000012 -0.00000220 0.00008755 atom 28 type 1 force = -0.00000417 -0.00000003 0.00007006 atom 29 type 1 force = -0.00000674 -0.00000975 0.00006973 atom 30 type 1 force = -0.00000756 -0.00000064 0.00006922 atom 31 type 1 force = -0.00000662 0.00000240 0.00007178 atom 32 type 1 force = -0.00000316 -0.00001059 0.00006810 atom 33 type 1 force = -0.00000553 -0.00000062 0.00007072 atom 34 type 1 force = 0.00001093 0.00001122 0.00007108 atom 35 type 1 force = 0.00000984 0.00000051 0.00006946 atom 36 type 1 force = 0.00001313 0.00000756 0.00006820 atom 37 type 2 force = -0.00000001 -0.00000006 -0.00000892 atom 38 type 3 force = -0.00000020 -0.00000012 -0.00000156 atom 39 type 3 force = 0.00000021 -0.00000013 -0.00000157 atom 40 type 3 force = -0.00000000 0.00000024 -0.00000156 atom 41 type 3 force = 0.00000001 0.00000000 -0.00000171 Total force = 0.003412 Total SCF correction = 0.000420 SCF correction compared to forces is large: reduce conv_thr to get better values Writing output data file CH4_metal.save init_run : 28.01s CPU 28.30s WALL ( 1 calls) electrons : 2092.32s CPU 2122.08s WALL ( 1 calls) forces : 11.06s CPU 11.12s WALL ( 1 calls) Called by init_run: wfcinit : 21.39s CPU 21.53s WALL ( 1 calls) wfcinit:atom : 0.16s CPU 0.16s WALL ( 20 calls) wfcinit:wfcr : 20.40s CPU 20.52s WALL ( 20 calls) potinit : 3.33s CPU 3.37s WALL ( 1 calls) Called by electrons: c_bands : 1774.31s CPU 1799.18s WALL ( 39 calls) sum_band : 220.40s CPU 222.39s WALL ( 39 calls) v_of_rho : 28.92s CPU 29.45s WALL ( 40 calls) v_h : 0.20s CPU 0.20s WALL ( 40 calls) v_xc : 29.43s CPU 29.97s WALL ( 41 calls) newd : 9.83s CPU 11.07s WALL ( 40 calls) PAW_pot : 35.78s CPU 35.87s WALL ( 40 calls) mix_rho : 25.00s CPU 25.07s WALL ( 39 calls) Called by c_bands: init_us_2 : 15.70s CPU 15.72s WALL ( 1600 calls) cegterg : 1646.69s CPU 1667.13s WALL ( 780 calls) Called by sum_band: sum_band:bec : 1.57s CPU 1.57s WALL ( 780 calls) addusdens : 19.36s CPU 20.63s WALL ( 39 calls) Called by *egterg: h_psi : 836.55s CPU 839.98s WALL ( 3145 calls) s_psi : 140.35s CPU 140.28s WALL ( 3145 calls) g_psi : 5.60s CPU 5.60s WALL ( 2345 calls) cdiaghg : 355.47s CPU 356.14s WALL ( 3125 calls) cegterg:over : 113.18s CPU 113.48s WALL ( 2345 calls) cegterg:upda : 82.90s CPU 83.71s WALL ( 2345 calls) cegterg:last : 46.79s CPU 47.20s WALL ( 780 calls) cdiaghg:chol : 15.25s CPU 15.27s WALL ( 3125 calls) cdiaghg:inve : 5.09s CPU 5.09s WALL ( 3125 calls) cdiaghg:para : 64.79s CPU 65.03s WALL ( 6250 calls) Called by h_psi: h_psi:pot : 827.81s CPU 831.23s WALL ( 3145 calls) h_psi:calbec : 156.83s CPU 156.87s WALL ( 3145 calls) vloc_psi : 528.57s CPU 530.73s WALL ( 3145 calls) add_vuspsi : 142.39s CPU 143.61s WALL ( 3145 calls) General routines calbec : 230.51s CPU 230.58s WALL ( 4005 calls) fft : 14.14s CPU 14.21s WALL ( 3873 calls) ffts : 11.61s CPU 11.81s WALL ( 10388 calls) fftw : 560.86s CPU 563.11s WALL ( 895848 calls) interpolate : 0.88s CPU 1.07s WALL ( 158 calls) davcio : 0.02s CPU 2.22s WALL ( 20 calls) Parallel routines fft_scatter : 334.65s CPU 336.15s WALL ( 910109 calls) PAW routines PAW_pot : 35.78s CPU 35.87s WALL ( 40 calls) PWSCF : 35m32.89s CPU 36m10.40s WALL This run was terminated on: 16:10:29 21Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=