Program PWSCF v.6.1 (svn rev. 13369) starts on 21Apr2017 at 11:11:58 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 = PBE ( 1 4 3 4 0 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 = PBE ( 1 4 3 4 0 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 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 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 27.9 secs per-process dynamical memory: 255.4 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): 5.221E-07 0.000E+00 total cpu time spent up to now is 88.6 secs total energy = -6683.18644543 Ry Harris-Foulkes estimate = -6674.29984534 Ry estimated scf accuracy < 55.58526036 Ry total magnetization = 73.97 Bohr mag/cell absolute magnetization = 74.26 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 total cpu time spent up to now is 128.8 secs total energy = -6696.84724576 Ry Harris-Foulkes estimate = -6683.59566279 Ry estimated scf accuracy < 35.60413252 Ry total magnetization = 69.90 Bohr mag/cell absolute magnetization = 69.93 Bohr mag/cell iteration # 3 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.68E-03, avg # of iterations = 1.0 total cpu time spent up to now is 173.2 secs total energy = -6706.28059538 Ry Harris-Foulkes estimate = -6697.59569113 Ry estimated scf accuracy < 24.00015599 Ry total magnetization = 53.54 Bohr mag/cell absolute magnetization = 53.95 Bohr mag/cell iteration # 4 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.52E-03, avg # of iterations = 1.0 total cpu time spent up to now is 214.8 secs total energy = -6707.25674480 Ry Harris-Foulkes estimate = -6707.72387098 Ry estimated scf accuracy < 4.51597702 Ry total magnetization = 28.83 Bohr mag/cell absolute magnetization = 34.69 Bohr mag/cell iteration # 5 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 1.9 total cpu time spent up to now is 259.7 secs total energy = -6707.67528898 Ry Harris-Foulkes estimate = -6707.76610345 Ry estimated scf accuracy < 2.72583878 Ry total magnetization = 23.84 Bohr mag/cell absolute magnetization = 29.25 Bohr mag/cell iteration # 6 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.41E-04, avg # of iterations = 1.0 total cpu time spent up to now is 301.3 secs total energy = -6707.73303512 Ry Harris-Foulkes estimate = -6707.74144638 Ry estimated scf accuracy < 0.62423826 Ry total magnetization = 23.31 Bohr mag/cell absolute magnetization = 28.63 Bohr mag/cell iteration # 7 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.5 total cpu time spent up to now is 343.1 secs total energy = -6707.74047838 Ry Harris-Foulkes estimate = -6707.75928185 Ry estimated scf accuracy < 0.37270138 Ry total magnetization = 24.49 Bohr mag/cell absolute magnetization = 29.37 Bohr mag/cell iteration # 8 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.1 total cpu time spent up to now is 387.4 secs total energy = -6707.72467680 Ry Harris-Foulkes estimate = -6707.74920656 Ry estimated scf accuracy < 0.29553431 Ry total magnetization = 24.96 Bohr mag/cell absolute magnetization = 29.22 Bohr mag/cell iteration # 9 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.03E-05, avg # of iterations = 2.7 total cpu time spent up to now is 433.9 secs total energy = -6707.71163876 Ry Harris-Foulkes estimate = -6707.73152823 Ry estimated scf accuracy < 0.16444598 Ry total magnetization = 25.14 Bohr mag/cell absolute magnetization = 29.00 Bohr mag/cell iteration # 10 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.47E-05, avg # of iterations = 4.0 total cpu time spent up to now is 486.3 secs total energy = -6707.71547607 Ry Harris-Foulkes estimate = -6707.72077602 Ry estimated scf accuracy < 0.06645096 Ry total magnetization = 25.07 Bohr mag/cell absolute magnetization = 28.65 Bohr mag/cell iteration # 11 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.81E-05, avg # of iterations = 3.4 total cpu time spent up to now is 535.6 secs total energy = -6707.71572607 Ry Harris-Foulkes estimate = -6707.71926541 Ry estimated scf accuracy < 0.04228476 Ry total magnetization = 24.74 Bohr mag/cell absolute magnetization = 28.28 Bohr mag/cell iteration # 12 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 3.4 total cpu time spent up to now is 586.0 secs total energy = -6707.71570862 Ry Harris-Foulkes estimate = -6707.71838375 Ry estimated scf accuracy < 0.02720163 Ry total magnetization = 24.40 Bohr mag/cell absolute magnetization = 28.04 Bohr mag/cell iteration # 13 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 7.39E-06, avg # of iterations = 1.6 total cpu time spent up to now is 628.5 secs total energy = -6707.71490364 Ry Harris-Foulkes estimate = -6707.71630537 Ry estimated scf accuracy < 0.02381211 Ry total magnetization = 24.59 Bohr mag/cell absolute magnetization = 28.15 Bohr mag/cell iteration # 14 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.47E-06, avg # of iterations = 1.2 negative rho (up, down): 4.258E-07 3.599E-10 total cpu time spent up to now is 674.5 secs total energy = -6707.71131313 Ry Harris-Foulkes estimate = -6707.71511122 Ry estimated scf accuracy < 0.02097463 Ry total magnetization = 24.59 Bohr mag/cell absolute magnetization = 28.16 Bohr mag/cell iteration # 15 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.70E-06, avg # of iterations = 4.2 negative rho (up, down): 5.378E-05 7.542E-06 total cpu time spent up to now is 726.0 secs total energy = -6707.71120226 Ry Harris-Foulkes estimate = -6707.71197148 Ry estimated scf accuracy < 0.01495427 Ry total magnetization = 24.89 Bohr mag/cell absolute magnetization = 28.54 Bohr mag/cell iteration # 16 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 1.8 negative rho (up, down): 9.733E-04 5.598E-04 total cpu time spent up to now is 769.5 secs total energy = -6707.71049640 Ry Harris-Foulkes estimate = -6707.71130669 Ry estimated scf accuracy < 0.01357952 Ry total magnetization = 24.88 Bohr mag/cell absolute magnetization = 28.59 Bohr mag/cell iteration # 17 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.69E-06, avg # of iterations = 1.4 negative rho (up, down): 2.285E-02 2.150E-02 total cpu time spent up to now is 811.7 secs total energy = -6707.70651595 Ry Harris-Foulkes estimate = -6707.71056538 Ry estimated scf accuracy < 0.01165313 Ry total magnetization = 24.82 Bohr mag/cell absolute magnetization = 28.58 Bohr mag/cell iteration # 18 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.17E-06, avg # of iterations = 7.3 negative rho (up, down): 2.774E-02 2.619E-02 total cpu time spent up to now is 878.6 secs total energy = -6707.70672711 Ry Harris-Foulkes estimate = -6707.70737574 Ry estimated scf accuracy < 0.00566754 Ry total magnetization = 24.35 Bohr mag/cell absolute magnetization = 28.22 Bohr mag/cell iteration # 19 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 2.3 negative rho (up, down): 1.817E-02 1.718E-02 total cpu time spent up to now is 925.8 secs total energy = -6707.70583193 Ry Harris-Foulkes estimate = -6707.70687773 Ry estimated scf accuracy < 0.00370399 Ry total magnetization = 24.20 Bohr mag/cell absolute magnetization = 28.09 Bohr mag/cell iteration # 20 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.6 negative rho (up, down): 1.049E-02 9.963E-03 total cpu time spent up to now is 972.5 secs total energy = -6707.70465446 Ry Harris-Foulkes estimate = -6707.70590385 Ry estimated scf accuracy < 0.00249685 Ry total magnetization = 24.32 Bohr mag/cell absolute magnetization = 28.13 Bohr mag/cell iteration # 21 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.78E-07, avg # of iterations = 3.4 negative rho (up, down): 9.348E-03 8.928E-03 total cpu time spent up to now is 1022.7 secs total energy = -6707.70451271 Ry Harris-Foulkes estimate = -6707.70479063 Ry estimated scf accuracy < 0.00114743 Ry total magnetization = 24.41 Bohr mag/cell absolute magnetization = 28.16 Bohr mag/cell iteration # 22 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.12E-07, avg # of iterations = 2.0 negative rho (up, down): 6.560E-03 6.256E-03 total cpu time spent up to now is 1067.7 secs total energy = -6707.70440159 Ry Harris-Foulkes estimate = -6707.70455830 Ry estimated scf accuracy < 0.00049146 Ry total magnetization = 24.47 Bohr mag/cell absolute magnetization = 28.18 Bohr mag/cell iteration # 23 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.34E-07, avg # of iterations = 1.8 negative rho (up, down): 4.976E-03 4.707E-03 total cpu time spent up to now is 1113.1 secs total energy = -6707.70431138 Ry Harris-Foulkes estimate = -6707.70441419 Ry estimated scf accuracy < 0.00024935 Ry total magnetization = 24.51 Bohr mag/cell absolute magnetization = 28.21 Bohr mag/cell iteration # 24 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.78E-08, avg # of iterations = 2.0 negative rho (up, down): 3.574E-03 3.337E-03 total cpu time spent up to now is 1157.9 secs total energy = -6707.70424901 Ry Harris-Foulkes estimate = -6707.70432267 Ry estimated scf accuracy < 0.00013538 Ry total magnetization = 24.54 Bohr mag/cell absolute magnetization = 28.25 Bohr mag/cell iteration # 25 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 3.0 negative rho (up, down): 1.552E-03 1.394E-03 total cpu time spent up to now is 1206.5 secs total energy = -6707.70421946 Ry Harris-Foulkes estimate = -6707.70425802 Ry estimated scf accuracy < 0.00006669 Ry total magnetization = 24.58 Bohr mag/cell absolute magnetization = 28.30 Bohr mag/cell iteration # 26 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 3.0 negative rho (up, down): 9.508E-04 8.163E-04 total cpu time spent up to now is 1256.0 secs total energy = -6707.70422785 Ry Harris-Foulkes estimate = -6707.70422452 Ry estimated scf accuracy < 0.00003547 Ry total magnetization = 24.60 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 27 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.64E-09, avg # of iterations = 2.0 negative rho (up, down): 4.924E-04 3.818E-04 total cpu time spent up to now is 1301.1 secs total energy = -6707.70423268 Ry Harris-Foulkes estimate = -6707.70422942 Ry estimated scf accuracy < 0.00001636 Ry total magnetization = 24.59 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 28 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 2.1 negative rho (up, down): 3.374E-04 2.437E-04 total cpu time spent up to now is 1346.0 secs total energy = -6707.70423645 Ry Harris-Foulkes estimate = -6707.70423397 Ry estimated scf accuracy < 0.00000515 Ry total magnetization = 24.58 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 29 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.0 negative rho (up, down): 2.597E-04 1.760E-04 total cpu time spent up to now is 1395.1 secs total energy = -6707.70423766 Ry Harris-Foulkes estimate = -6707.70423682 Ry estimated scf accuracy < 0.00000327 Ry total magnetization = 24.58 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 30 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 8.87E-10, avg # of iterations = 2.0 negative rho (up, down): 1.976E-04 1.240E-04 total cpu time spent up to now is 1439.7 secs total energy = -6707.70423840 Ry Harris-Foulkes estimate = -6707.70423779 Ry estimated scf accuracy < 0.00000157 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 31 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.28E-10, avg # of iterations = 3.0 negative rho (up, down): 1.536E-04 8.943E-05 total cpu time spent up to now is 1489.8 secs total energy = -6707.70423847 Ry Harris-Foulkes estimate = -6707.70423854 Ry estimated scf accuracy < 0.00000086 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 32 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.34E-10, avg # of iterations = 3.0 negative rho (up, down): 1.555E-04 9.069E-05 total cpu time spent up to now is 1538.3 secs total energy = -6707.70423858 Ry Harris-Foulkes estimate = -6707.70423854 Ry estimated scf accuracy < 0.00000025 Ry total magnetization = 24.58 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 33 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 6.70E-11, avg # of iterations = 1.1 negative rho (up, down): 1.664E-04 9.783E-05 total cpu time spent up to now is 1584.2 secs total energy = -6707.70423881 Ry Harris-Foulkes estimate = -6707.70423859 Ry estimated scf accuracy < 0.00000017 Ry total magnetization = 24.58 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 34 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 4.52E-11, avg # of iterations = 3.6 negative rho (up, down): 1.668E-04 9.800E-05 total cpu time spent up to now is 1636.4 secs total energy = -6707.70423884 Ry Harris-Foulkes estimate = -6707.70423882 Ry estimated scf accuracy < 0.00000009 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 35 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.32E-11, avg # of iterations = 2.0 negative rho (up, down): 1.712E-04 1.010E-04 total cpu time spent up to now is 1681.4 secs total energy = -6707.70423888 Ry Harris-Foulkes estimate = -6707.70423884 Ry estimated scf accuracy < 0.00000008 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 36 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 2.11E-11, avg # of iterations = 2.0 negative rho (up, down): 1.790E-04 1.068E-04 total cpu time spent up to now is 1726.3 secs total energy = -6707.70423891 Ry Harris-Foulkes estimate = -6707.70423888 Ry estimated scf accuracy < 0.00000005 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 37 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 1.44E-11, avg # of iterations = 2.4 negative rho (up, down): 1.847E-04 1.112E-04 total cpu time spent up to now is 1774.0 secs total energy = -6707.70423891 Ry Harris-Foulkes estimate = -6707.70423891 Ry estimated scf accuracy < 0.00000004 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 38 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 9.72E-12, avg # of iterations = 3.3 negative rho (up, down): 1.787E-04 1.067E-04 total cpu time spent up to now is 1824.0 secs total energy = -6707.70423890 Ry Harris-Foulkes estimate = -6707.70423891 Ry estimated scf accuracy < 0.00000003 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 39 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 6.99E-12, avg # of iterations = 3.2 negative rho (up, down): 1.751E-04 1.040E-04 total cpu time spent up to now is 1873.1 secs total energy = -6707.70423890 Ry Harris-Foulkes estimate = -6707.70423891 Ry estimated scf accuracy < 0.00000001 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell iteration # 40 ecut= 46.00 Ry beta=0.20 Davidson diagonalization with overlap ethr = 3.33E-12, avg # of iterations = 2.5 negative rho (up, down): 1.742E-04 1.033E-04 Magnetic moment per site: atom: 1 charge: 8.6241 magn: 0.7217 constr: 0.0000 atom: 2 charge: 8.6241 magn: 0.7217 constr: 0.0000 atom: 3 charge: 8.6241 magn: 0.7218 constr: 0.0000 atom: 4 charge: 8.6241 magn: 0.7217 constr: 0.0000 atom: 5 charge: 8.6241 magn: 0.7216 constr: 0.0000 atom: 6 charge: 8.6241 magn: 0.7217 constr: 0.0000 atom: 7 charge: 8.6241 magn: 0.7218 constr: 0.0000 atom: 8 charge: 8.6241 magn: 0.7217 constr: 0.0000 atom: 9 charge: 8.6241 magn: 0.7217 constr: 0.0000 atom: 10 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 11 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 12 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 13 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 14 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 15 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 16 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 17 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 18 charge: 8.6927 magn: 0.7309 constr: 0.0000 atom: 19 charge: 8.6924 magn: 0.7309 constr: 0.0000 atom: 20 charge: 8.6923 magn: 0.7309 constr: 0.0000 atom: 21 charge: 8.6924 magn: 0.7309 constr: 0.0000 atom: 22 charge: 8.6924 magn: 0.7309 constr: 0.0000 atom: 23 charge: 8.6924 magn: 0.7309 constr: 0.0000 atom: 24 charge: 8.6923 magn: 0.7309 constr: 0.0000 atom: 25 charge: 8.6924 magn: 0.7309 constr: 0.0000 atom: 26 charge: 8.6924 magn: 0.7309 constr: 0.0000 atom: 27 charge: 8.6924 magn: 0.7309 constr: 0.0000 atom: 28 charge: 8.6239 magn: 0.7217 constr: 0.0000 atom: 29 charge: 8.6239 magn: 0.7217 constr: 0.0000 atom: 30 charge: 8.6239 magn: 0.7216 constr: 0.0000 atom: 31 charge: 8.6239 magn: 0.7217 constr: 0.0000 atom: 32 charge: 8.6238 magn: 0.7218 constr: 0.0000 atom: 33 charge: 8.6239 magn: 0.7217 constr: 0.0000 atom: 34 charge: 8.6239 magn: 0.7217 constr: 0.0000 atom: 35 charge: 8.6239 magn: 0.7217 constr: 0.0000 atom: 36 charge: 8.6239 magn: 0.7217 constr: 0.0000 atom: 37 charge: 0.8663 magn: 0.0000 constr: 0.0000 atom: 38 charge: 0.4955 magn: 0.0000 constr: 0.0000 atom: 39 charge: 0.4955 magn: 0.0000 constr: 0.0000 atom: 40 charge: 0.4955 magn: 0.0000 constr: 0.0000 atom: 41 charge: 0.4948 magn: 0.0000 constr: 0.0000 total cpu time spent up to now is 1919.3 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -8.9828 -5.5317 -4.2110 -2.5517 -2.4723 -2.4723 -2.4723 -2.4723 -2.4723 -2.4723 -1.8243 -1.7472 -1.7472 -1.7472 -1.7472 -1.7472 -1.7472 -1.3819 -1.3801 -1.3800 -1.0611 -1.0611 -1.0611 -1.0611 -1.0611 -1.0611 -0.7792 -0.7792 -0.7792 -0.7792 -0.7792 -0.7792 -0.5555 -0.5555 -0.5555 -0.5555 -0.5212 -0.5212 -0.5212 -0.5212 -0.5212 -0.5212 -0.4665 -0.4665 -0.3775 -0.3775 -0.3775 -0.3775 -0.2695 -0.2695 -0.1829 -0.1829 -0.1829 -0.1829 -0.1829 -0.1829 -0.1259 -0.1259 0.2678 0.2678 0.2678 0.2678 0.2678 0.2678 0.3559 0.3559 0.3559 0.3559 0.4510 0.4510 0.4510 0.4510 0.4510 0.4510 0.4649 0.5354 0.6450 0.6450 0.6456 0.6456 0.7410 0.7411 0.7411 0.7411 0.7411 0.7411 0.7904 0.7904 0.7904 0.7904 0.8209 0.8572 0.8572 0.8572 0.8572 0.8572 0.8572 0.8888 0.8888 0.9232 0.9232 0.9232 0.9232 0.9271 0.9271 1.0004 1.0004 1.0004 1.0005 1.0005 1.0005 1.2607 1.2607 1.2607 1.2608 1.2608 1.2608 1.3600 1.3600 1.3600 1.3600 1.3600 1.3600 1.4827 1.4827 1.4827 1.4827 1.4827 1.4828 1.5015 1.5015 1.6857 1.6857 1.7159 1.7159 1.7159 1.7159 1.7850 1.7850 1.7850 1.7850 1.7850 1.7850 1.8194 1.8194 1.8652 1.8652 1.8652 1.8652 1.8652 1.8653 1.9743 1.9743 1.9743 1.9743 1.9743 1.9743 2.0208 2.0208 2.0798 2.0798 2.0798 2.0798 2.0798 2.0798 2.0885 2.0885 2.0885 2.0885 2.0885 2.0885 2.1257 2.1257 2.1257 2.1257 2.1257 2.1257 2.1635 2.1635 2.1786 2.1786 2.1884 2.1884 2.1884 2.1884 2.2104 2.2104 2.2104 2.2104 2.2104 2.2104 2.3113 2.3304 2.3304 2.3646 2.3646 2.3646 2.3646 2.3646 2.3646 3.2279 3.5171 3.5173 3.5173 3.5175 3.5175 3.5175 5.9085 5.9089 5.9089 5.9097 5.9097 5.9099 6.9778 7.5851 7.5851 7.6805 7.8276 7.8276 7.8276 7.8276 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 0.9999 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 0.9997 0.9997 0.9996 0.9996 0.9996 0.9996 0.9996 0.9996 0.9995 0.9995 0.9995 0.9995 0.9995 0.9995 0.9987 0.9984 0.9984 0.9977 0.9977 0.9977 0.9977 0.9977 0.9977 0.0728 0.0043 0.0043 0.0043 0.0043 0.0043 0.0043 0.0000 0.0000 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): -8.9827 -5.3005 -3.9906 -3.6056 -2.8823 -2.8823 -2.4878 -2.3483 -1.9457 -1.9457 -1.8895 -1.8895 -1.7260 -1.6577 -1.4524 -1.4433 -1.4433 -1.3823 -1.3814 -1.3805 -1.2186 -1.0542 -0.9974 -0.9974 -0.9875 -0.9875 -0.9358 -0.8167 -0.8167 -0.8012 -0.8012 -0.7879 -0.7879 -0.7847 -0.7204 -0.6385 -0.6384 -0.5629 -0.5629 -0.5277 -0.5277 -0.4685 -0.4685 -0.3718 -0.3457 -0.3457 -0.3019 -0.2968 -0.2968 -0.2624 -0.2624 -0.1343 -0.1343 -0.0941 -0.0941 -0.0614 -0.0614 0.0583 0.0584 0.0775 0.0937 0.2347 0.2347 0.2914 0.2914 0.3120 0.3536 0.3588 0.3588 0.3857 0.3857 0.3945 0.4847 0.4847 0.5120 0.5635 0.5842 0.6370 0.6765 0.6765 0.6783 0.6784 0.7110 0.7115 0.7406 0.7522 0.7522 0.7562 0.7708 0.7820 0.7860 0.7860 0.8054 0.8183 0.8183 0.8231 0.8454 0.8454 0.9107 0.9107 0.9200 0.9437 0.9443 0.9443 0.9732 0.9792 0.9792 0.9926 1.0101 1.0101 1.0137 1.0144 1.0144 1.0713 1.0994 1.0994 1.1934 1.3159 1.3159 1.3240 1.3363 1.3698 1.3698 1.4040 1.4040 1.4071 1.4085 1.4085 1.4586 1.4886 1.4886 1.5730 1.5730 1.6095 1.6171 1.6291 1.6910 1.6972 1.6972 1.7399 1.7399 1.7631 1.7999 1.8061 1.8184 1.8184 1.8349 1.8390 1.8390 1.8700 1.8825 1.8825 1.9128 1.9375 1.9375 1.9452 1.9452 1.9672 1.9672 1.9675 2.0185 2.0444 2.0444 2.0964 2.1353 2.1353 2.1478 2.1478 2.1637 2.1665 2.1665 2.1767 2.2180 2.2180 2.2200 2.2200 2.2244 2.2391 2.2391 2.2557 2.2557 2.2702 2.2831 2.2831 2.3176 2.3176 2.3319 2.3342 2.3374 2.3374 2.3527 2.4229 2.4491 2.5564 2.7152 2.7152 2.8027 2.9484 3.0070 3.0070 3.2679 3.2887 3.2887 3.9402 4.3415 4.3416 4.6097 4.7571 5.4822 5.4822 5.5943 5.5943 6.3767 6.3767 6.6553 6.6908 6.7008 6.7009 7.2175 7.5483 7.5484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9997 0.9997 0.9997 0.9995 0.9995 0.9995 0.9995 0.9994 0.9994 0.9994 0.9992 0.9992 0.9991 0.9990 0.9990 0.9986 0.9986 0.9984 0.9983 0.9983 0.9983 0.9980 0.9960 0.9947 0.9848 0.9297 0.9297 0.8465 0.5623 0.4169 0.4169 0.0500 0.0410 0.0410 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 k = 0.0000-0.5774 0.0000 ( 33478 PWs) bands (ev): -8.9826 -4.6292 -4.6292 -3.3652 -3.3652 -3.0285 -3.0285 -2.0133 -2.0133 -1.8021 -1.8021 -1.5524 -1.4101 -1.3839 -1.3814 -1.3808 -1.2882 -1.2882 -1.2882 -1.2882 -1.2227 -1.2227 -1.1035 -1.1035 -1.1035 -1.1035 -1.0257 -0.9209 -0.9209 -0.9180 -0.8704 -0.7682 -0.7682 -0.7682 -0.7682 -0.7075 -0.7075 -0.7075 -0.7075 -0.4787 -0.4787 -0.4390 -0.3964 -0.3964 -0.3964 -0.3964 -0.2611 -0.2611 -0.2244 -0.2244 -0.2244 -0.2244 -0.0821 -0.0821 0.0322 0.0323 0.0526 0.0526 0.0943 0.0943 0.0943 0.0943 0.2018 0.2018 0.3145 0.3356 0.3356 0.3444 0.3444 0.3833 0.3833 0.3833 0.3833 0.4477 0.4477 0.4571 0.4571 0.5146 0.5147 0.5147 0.5147 0.5323 0.6331 0.6331 0.6716 0.6716 0.7026 0.7027 0.7154 0.7154 0.7522 0.8096 0.8096 0.8096 0.8096 0.8564 0.8564 0.9065 0.9445 0.9445 0.9445 0.9445 0.9484 0.9484 1.0082 1.0082 1.0259 1.0259 1.1315 1.1315 1.1453 1.1453 1.1453 1.1453 1.1837 1.1838 1.2500 1.2500 1.2500 1.2500 1.2561 1.2561 1.3003 1.3224 1.3308 1.3308 1.3340 1.3341 1.3847 1.3847 1.4097 1.4098 1.4475 1.4475 1.4475 1.4475 1.5815 1.5815 1.6642 1.6642 1.6908 1.6909 1.8143 1.8143 1.8143 1.8144 1.8449 1.8449 1.8753 1.8753 1.8753 1.8753 1.9228 1.9228 1.9634 1.9634 1.9697 1.9863 1.9863 1.9863 1.9863 1.9868 2.0675 2.0675 2.1710 2.1711 2.1841 2.1841 2.1841 2.1842 2.1850 2.1850 2.1966 2.2344 2.2344 2.2369 2.2369 2.3190 2.3237 2.3237 2.3237 2.3237 2.3326 2.3328 2.3356 2.3431 2.3431 2.3855 2.4053 2.4053 2.4053 2.4054 2.5359 2.5405 3.2627 3.2627 3.5144 3.7791 3.7797 3.9043 3.9043 3.9043 3.9043 4.4818 4.4818 4.4818 4.4818 4.6947 5.1752 5.1795 5.3298 5.3521 5.3522 5.4225 5.8287 5.8287 5.8287 5.8287 7.4407 7.7261 7.7280 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 0.9999 0.9997 0.9997 0.9996 0.9996 0.9996 0.9996 0.9996 0.9996 0.9996 0.9994 0.9994 0.9994 0.9994 0.9986 0.9985 0.9985 0.9985 0.9985 0.9984 0.9984 0.9983 0.9982 0.9982 0.9972 0.9966 0.9966 0.9966 0.9966 0.9876 0.9870 0.0525 0.0525 0.0045 0.0003 0.0003 0.0001 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 k = 0.2500 0.1443 0.0000 ( 33553 PWs) bands (ev): -8.9827 -5.3005 -3.9906 -3.6056 -2.8823 -2.8823 -2.4878 -2.3483 -1.9457 -1.9457 -1.8895 -1.8895 -1.7260 -1.6577 -1.4524 -1.4433 -1.4433 -1.3823 -1.3814 -1.3805 -1.2186 -1.0542 -0.9974 -0.9974 -0.9875 -0.9875 -0.9358 -0.8167 -0.8167 -0.8012 -0.8012 -0.7879 -0.7879 -0.7847 -0.7204 -0.6385 -0.6384 -0.5629 -0.5629 -0.5277 -0.5277 -0.4685 -0.4685 -0.3718 -0.3457 -0.3457 -0.3019 -0.2968 -0.2968 -0.2624 -0.2624 -0.1343 -0.1343 -0.0941 -0.0941 -0.0614 -0.0614 0.0583 0.0584 0.0775 0.0937 0.2347 0.2347 0.2914 0.2914 0.3120 0.3536 0.3588 0.3588 0.3857 0.3857 0.3945 0.4847 0.4847 0.5120 0.5635 0.5842 0.6370 0.6765 0.6765 0.6783 0.6784 0.7110 0.7115 0.7406 0.7522 0.7522 0.7562 0.7708 0.7820 0.7860 0.7860 0.8054 0.8183 0.8183 0.8231 0.8454 0.8454 0.9107 0.9107 0.9200 0.9437 0.9443 0.9443 0.9732 0.9792 0.9792 0.9926 1.0101 1.0101 1.0137 1.0144 1.0144 1.0713 1.0994 1.0994 1.1934 1.3159 1.3159 1.3240 1.3363 1.3698 1.3698 1.4040 1.4040 1.4071 1.4085 1.4085 1.4586 1.4886 1.4886 1.5730 1.5730 1.6095 1.6171 1.6291 1.6910 1.6972 1.6972 1.7399 1.7399 1.7631 1.7999 1.8061 1.8184 1.8184 1.8349 1.8390 1.8390 1.8700 1.8825 1.8825 1.9128 1.9375 1.9375 1.9452 1.9452 1.9672 1.9672 1.9675 2.0185 2.0444 2.0444 2.0964 2.1353 2.1353 2.1478 2.1478 2.1637 2.1665 2.1665 2.1767 2.2180 2.2180 2.2200 2.2200 2.2244 2.2391 2.2391 2.2557 2.2557 2.2702 2.2831 2.2831 2.3176 2.3176 2.3319 2.3342 2.3374 2.3374 2.3527 2.4229 2.4491 2.5564 2.7152 2.7152 2.8027 2.9484 3.0070 3.0070 3.2679 3.2887 3.2887 3.9402 4.3415 4.3416 4.6097 4.7571 5.4822 5.4822 5.5943 5.5943 6.3767 6.3767 6.6553 6.6908 6.7008 6.7009 7.2175 7.5483 7.5483 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9997 0.9997 0.9997 0.9995 0.9995 0.9995 0.9995 0.9994 0.9994 0.9994 0.9992 0.9992 0.9991 0.9990 0.9990 0.9986 0.9986 0.9984 0.9983 0.9983 0.9983 0.9980 0.9960 0.9947 0.9848 0.9297 0.9297 0.8465 0.5623 0.4169 0.4169 0.0500 0.0410 0.0410 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 k = 0.2500 0.4330 0.0000 ( 33457 PWs) bands (ev): -8.9826 -4.8485 -3.9937 -3.9937 -3.5661 -2.7989 -2.7989 -1.9690 -1.9661 -1.9661 -1.4772 -1.4772 -1.3834 -1.3815 -1.3813 -1.3625 -1.3625 -1.3528 -1.3528 -1.3520 -1.3256 -1.3256 -1.1550 -1.1501 -1.0860 -0.9449 -0.9449 -0.9326 -0.8796 -0.8796 -0.8742 -0.8742 -0.8308 -0.8308 -0.7713 -0.7412 -0.7158 -0.7157 -0.6111 -0.5345 -0.5345 -0.5283 -0.4174 -0.3828 -0.3828 -0.3708 -0.2684 -0.2333 -0.2333 -0.1511 -0.1511 -0.1404 -0.1404 -0.0769 0.0106 0.0349 0.0349 0.0516 0.0516 0.0887 0.1576 0.1753 0.1753 0.2220 0.2600 0.2600 0.2897 0.2897 0.3020 0.3364 0.4077 0.5050 0.5075 0.5076 0.5101 0.5132 0.5132 0.5601 0.5601 0.5766 0.5766 0.6187 0.6187 0.6665 0.6665 0.6739 0.6757 0.6757 0.7150 0.7170 0.7470 0.7470 0.7536 0.8118 0.8137 0.8317 0.8486 0.8486 0.8497 0.8497 0.8723 0.9174 0.9298 0.9359 0.9359 0.9375 0.9737 0.9737 0.9929 1.0420 1.0420 1.0727 1.0727 1.1544 1.1762 1.1972 1.1973 1.2619 1.2620 1.3446 1.3446 1.3629 1.3629 1.3691 1.3713 1.3765 1.3809 1.3809 1.4242 1.4242 1.4404 1.4793 1.4935 1.5298 1.5444 1.5445 1.5705 1.5705 1.6640 1.6641 1.6967 1.7370 1.7627 1.7627 1.7964 1.8054 1.8054 1.8148 1.8243 1.8243 1.8458 1.8624 1.8624 1.9016 1.9016 1.9256 1.9337 1.9337 1.9790 1.9790 2.0127 2.0703 2.1013 2.1014 2.1181 2.1578 2.1578 2.1714 2.1940 2.1989 2.1990 2.2408 2.2408 2.2541 2.2601 2.2601 2.2632 2.2632 2.2633 2.2633 2.2903 2.3199 2.3199 2.3379 2.3448 2.3547 2.3690 2.3690 2.4020 2.4279 2.4279 2.6834 2.6836 2.8504 2.8504 3.0928 3.0928 3.5475 3.7382 3.7382 3.9484 4.3341 4.3341 4.4051 4.4058 4.4670 4.4670 4.5344 4.8211 5.1405 5.4514 5.4514 5.7816 5.9466 6.1103 6.1159 6.3478 6.4495 6.4496 6.6261 6.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9996 0.9996 0.9996 0.9993 0.9993 0.9992 0.9992 0.9992 0.9992 0.9992 0.9992 0.9992 0.9989 0.9986 0.9986 0.9983 0.9981 0.9979 0.9976 0.9976 0.9967 0.9957 0.9957 0.9479 0.9478 0.7739 0.7739 0.2327 0.2327 0.0032 0.0005 0.0005 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 k = 0.2500-0.4330 0.0000 ( 33457 PWs) bands (ev): -8.9826 -4.8485 -3.9937 -3.9937 -3.5661 -2.7989 -2.7989 -1.9690 -1.9661 -1.9661 -1.4772 -1.4772 -1.3834 -1.3815 -1.3813 -1.3625 -1.3625 -1.3528 -1.3528 -1.3520 -1.3256 -1.3256 -1.1550 -1.1501 -1.0860 -0.9449 -0.9449 -0.9326 -0.8796 -0.8796 -0.8742 -0.8742 -0.8308 -0.8308 -0.7713 -0.7412 -0.7158 -0.7157 -0.6111 -0.5345 -0.5345 -0.5283 -0.4174 -0.3828 -0.3828 -0.3708 -0.2684 -0.2333 -0.2333 -0.1511 -0.1511 -0.1404 -0.1404 -0.0769 0.0106 0.0349 0.0349 0.0516 0.0516 0.0887 0.1576 0.1753 0.1753 0.2220 0.2600 0.2600 0.2897 0.2897 0.3020 0.3364 0.4077 0.5050 0.5075 0.5076 0.5101 0.5132 0.5132 0.5601 0.5601 0.5766 0.5766 0.6187 0.6187 0.6665 0.6665 0.6739 0.6757 0.6757 0.7150 0.7170 0.7470 0.7470 0.7536 0.8118 0.8137 0.8317 0.8485 0.8486 0.8497 0.8497 0.8723 0.9174 0.9298 0.9359 0.9359 0.9375 0.9737 0.9737 0.9929 1.0420 1.0420 1.0727 1.0727 1.1544 1.1762 1.1972 1.1973 1.2619 1.2620 1.3446 1.3446 1.3629 1.3629 1.3691 1.3713 1.3765 1.3809 1.3809 1.4242 1.4242 1.4404 1.4793 1.4935 1.5298 1.5444 1.5445 1.5705 1.5705 1.6640 1.6641 1.6967 1.7370 1.7627 1.7627 1.7964 1.8054 1.8054 1.8148 1.8243 1.8243 1.8458 1.8624 1.8624 1.9016 1.9016 1.9256 1.9337 1.9337 1.9789 1.9790 2.0127 2.0703 2.1013 2.1014 2.1181 2.1578 2.1578 2.1714 2.1940 2.1989 2.1990 2.2408 2.2408 2.2541 2.2601 2.2601 2.2632 2.2632 2.2633 2.2633 2.2903 2.3199 2.3199 2.3379 2.3448 2.3547 2.3690 2.3690 2.4020 2.4279 2.4279 2.6834 2.6836 2.8504 2.8504 3.0928 3.0928 3.5475 3.7382 3.7382 3.9484 4.3341 4.3341 4.4051 4.4058 4.4670 4.4670 4.5344 4.8211 5.1405 5.4514 5.4514 5.7816 5.9466 6.1103 6.1159 6.3478 6.4495 6.4496 6.6261 6.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9996 0.9996 0.9996 0.9993 0.9993 0.9992 0.9992 0.9992 0.9992 0.9992 0.9992 0.9992 0.9989 0.9986 0.9986 0.9983 0.9981 0.9979 0.9976 0.9976 0.9967 0.9957 0.9957 0.9479 0.9478 0.7739 0.7739 0.2327 0.2327 0.0032 0.0005 0.0005 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 k = 0.2500-0.1443 0.0000 ( 33553 PWs) bands (ev): -8.9827 -5.3005 -3.9906 -3.6056 -2.8823 -2.8823 -2.4878 -2.3483 -1.9457 -1.9457 -1.8895 -1.8895 -1.7260 -1.6577 -1.4524 -1.4433 -1.4433 -1.3822 -1.3814 -1.3805 -1.2186 -1.0542 -0.9974 -0.9974 -0.9875 -0.9875 -0.9358 -0.8167 -0.8167 -0.8012 -0.8012 -0.7879 -0.7879 -0.7847 -0.7204 -0.6385 -0.6385 -0.5629 -0.5629 -0.5277 -0.5277 -0.4685 -0.4685 -0.3718 -0.3457 -0.3457 -0.3019 -0.2968 -0.2968 -0.2624 -0.2624 -0.1343 -0.1343 -0.0941 -0.0941 -0.0614 -0.0614 0.0583 0.0584 0.0775 0.0937 0.2347 0.2347 0.2914 0.2914 0.3120 0.3536 0.3588 0.3588 0.3857 0.3857 0.3945 0.4847 0.4847 0.5120 0.5635 0.5842 0.6370 0.6765 0.6765 0.6784 0.6784 0.7110 0.7115 0.7406 0.7522 0.7522 0.7562 0.7708 0.7820 0.7860 0.7860 0.8054 0.8183 0.8183 0.8231 0.8454 0.8454 0.9107 0.9107 0.9200 0.9437 0.9443 0.9443 0.9732 0.9792 0.9792 0.9926 1.0101 1.0101 1.0137 1.0144 1.0144 1.0713 1.0994 1.0994 1.1934 1.3159 1.3159 1.3240 1.3363 1.3698 1.3698 1.4040 1.4040 1.4071 1.4085 1.4085 1.4586 1.4886 1.4886 1.5730 1.5730 1.6095 1.6171 1.6291 1.6910 1.6972 1.6972 1.7399 1.7399 1.7631 1.7999 1.8061 1.8184 1.8184 1.8349 1.8390 1.8390 1.8700 1.8825 1.8825 1.9128 1.9375 1.9375 1.9452 1.9452 1.9672 1.9672 1.9675 2.0185 2.0444 2.0444 2.0964 2.1353 2.1353 2.1478 2.1478 2.1637 2.1665 2.1665 2.1767 2.2180 2.2180 2.2200 2.2200 2.2244 2.2391 2.2391 2.2557 2.2557 2.2702 2.2831 2.2831 2.3176 2.3176 2.3319 2.3342 2.3374 2.3374 2.3527 2.4229 2.4491 2.5564 2.7152 2.7152 2.8027 2.9484 3.0070 3.0070 3.2679 3.2887 3.2887 3.9402 4.3415 4.3416 4.6097 4.7571 5.4822 5.4822 5.5943 5.5943 6.3767 6.3767 6.6553 6.6908 6.7008 6.7009 7.2175 7.5483 7.5484 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9997 0.9997 0.9997 0.9995 0.9995 0.9995 0.9995 0.9994 0.9994 0.9994 0.9992 0.9992 0.9991 0.9990 0.9990 0.9986 0.9986 0.9984 0.9983 0.9983 0.9983 0.9980 0.9960 0.9947 0.9848 0.9297 0.9297 0.8465 0.5623 0.4169 0.4169 0.0500 0.0410 0.0410 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 k =-0.5000-0.2887 0.0000 ( 33478 PWs) bands (ev): -8.9826 -4.6292 -4.6292 -3.3652 -3.3652 -3.0285 -3.0285 -2.0133 -2.0133 -1.8021 -1.8021 -1.5524 -1.4101 -1.3839 -1.3814 -1.3808 -1.2882 -1.2882 -1.2882 -1.2882 -1.2227 -1.2227 -1.1035 -1.1035 -1.1035 -1.1035 -1.0257 -0.9209 -0.9209 -0.9180 -0.8704 -0.7682 -0.7682 -0.7682 -0.7682 -0.7075 -0.7075 -0.7075 -0.7075 -0.4787 -0.4787 -0.4390 -0.3964 -0.3964 -0.3964 -0.3964 -0.2611 -0.2611 -0.2244 -0.2244 -0.2244 -0.2244 -0.0821 -0.0821 0.0322 0.0323 0.0526 0.0526 0.0943 0.0943 0.0943 0.0943 0.2018 0.2018 0.3145 0.3356 0.3356 0.3444 0.3444 0.3833 0.3833 0.3833 0.3833 0.4477 0.4477 0.4571 0.4571 0.5146 0.5147 0.5147 0.5147 0.5323 0.6331 0.6331 0.6716 0.6716 0.7026 0.7027 0.7154 0.7154 0.7522 0.8096 0.8096 0.8096 0.8096 0.8564 0.8564 0.9065 0.9445 0.9445 0.9445 0.9445 0.9484 0.9484 1.0082 1.0082 1.0259 1.0259 1.1315 1.1315 1.1453 1.1453 1.1453 1.1453 1.1837 1.1838 1.2500 1.2500 1.2500 1.2500 1.2561 1.2561 1.3003 1.3224 1.3308 1.3308 1.3340 1.3341 1.3847 1.3847 1.4097 1.4098 1.4475 1.4475 1.4475 1.4475 1.5815 1.5815 1.6642 1.6642 1.6908 1.6909 1.8143 1.8143 1.8143 1.8144 1.8449 1.8449 1.8753 1.8753 1.8753 1.8753 1.9228 1.9228 1.9634 1.9634 1.9697 1.9863 1.9863 1.9863 1.9863 1.9868 2.0675 2.0675 2.1710 2.1711 2.1841 2.1841 2.1841 2.1842 2.1850 2.1850 2.1966 2.2344 2.2344 2.2369 2.2369 2.3190 2.3237 2.3237 2.3237 2.3237 2.3326 2.3328 2.3356 2.3431 2.3431 2.3855 2.4053 2.4053 2.4053 2.4054 2.5359 2.5405 3.2627 3.2627 3.5144 3.7791 3.7797 3.9043 3.9043 3.9043 3.9043 4.4818 4.4818 4.4818 4.4818 4.6947 5.1752 5.1795 5.3298 5.3521 5.3522 5.4225 5.8287 5.8287 5.8287 5.8287 7.4406 7.4459 7.7280 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 0.9999 0.9997 0.9997 0.9996 0.9996 0.9996 0.9996 0.9996 0.9996 0.9996 0.9994 0.9994 0.9994 0.9994 0.9986 0.9985 0.9985 0.9985 0.9985 0.9984 0.9984 0.9983 0.9982 0.9982 0.9972 0.9966 0.9966 0.9966 0.9966 0.9876 0.9870 0.0525 0.0525 0.0045 0.0003 0.0003 0.0001 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 k =-0.5000 0.0000 0.0000 ( 33457 PWs) bands (ev): -8.9826 -4.8485 -3.9937 -3.9937 -3.5661 -2.7989 -2.7989 -1.9690 -1.9661 -1.9661 -1.4772 -1.4772 -1.3834 -1.3815 -1.3813 -1.3625 -1.3625 -1.3528 -1.3528 -1.3520 -1.3256 -1.3256 -1.1550 -1.1501 -1.0860 -0.9449 -0.9449 -0.9326 -0.8796 -0.8796 -0.8742 -0.8742 -0.8308 -0.8308 -0.7713 -0.7412 -0.7158 -0.7157 -0.6111 -0.5345 -0.5345 -0.5283 -0.4174 -0.3828 -0.3828 -0.3708 -0.2684 -0.2333 -0.2333 -0.1511 -0.1511 -0.1404 -0.1404 -0.0769 0.0106 0.0349 0.0349 0.0516 0.0516 0.0887 0.1576 0.1753 0.1753 0.2220 0.2600 0.2600 0.2897 0.2897 0.3020 0.3364 0.4077 0.5050 0.5075 0.5076 0.5101 0.5132 0.5132 0.5601 0.5601 0.5766 0.5766 0.6187 0.6187 0.6665 0.6665 0.6739 0.6757 0.6757 0.7150 0.7170 0.7470 0.7470 0.7536 0.8118 0.8137 0.8317 0.8485 0.8486 0.8497 0.8497 0.8723 0.9174 0.9298 0.9359 0.9359 0.9375 0.9737 0.9737 0.9929 1.0420 1.0420 1.0727 1.0727 1.1544 1.1762 1.1972 1.1973 1.2619 1.2620 1.3446 1.3446 1.3629 1.3629 1.3691 1.3713 1.3765 1.3809 1.3809 1.4242 1.4242 1.4404 1.4793 1.4935 1.5298 1.5444 1.5445 1.5705 1.5705 1.6640 1.6641 1.6967 1.7370 1.7627 1.7627 1.7964 1.8054 1.8054 1.8148 1.8243 1.8243 1.8458 1.8624 1.8624 1.9016 1.9016 1.9256 1.9337 1.9337 1.9790 1.9790 2.0127 2.0703 2.1013 2.1014 2.1181 2.1578 2.1578 2.1714 2.1940 2.1989 2.1990 2.2408 2.2408 2.2541 2.2601 2.2601 2.2632 2.2632 2.2633 2.2633 2.2903 2.3199 2.3199 2.3379 2.3448 2.3547 2.3690 2.3690 2.4020 2.4279 2.4279 2.6834 2.6836 2.8504 2.8504 3.0928 3.0928 3.5475 3.7382 3.7382 3.9484 4.3341 4.3341 4.4051 4.4058 4.4670 4.4670 4.5344 4.8211 5.1405 5.4514 5.4514 5.7816 5.9466 6.1103 6.1159 6.3478 6.4495 6.4496 6.6261 6.6262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9998 0.9998 0.9998 0.9997 0.9997 0.9997 0.9996 0.9996 0.9996 0.9993 0.9993 0.9992 0.9992 0.9992 0.9992 0.9992 0.9992 0.9992 0.9989 0.9986 0.9986 0.9983 0.9981 0.9979 0.9976 0.9976 0.9967 0.9957 0.9957 0.9479 0.9478 0.7739 0.7739 0.2327 0.2327 0.0032 0.0005 0.0005 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 k =-0.5000-0.8660 0.0000 ( 33478 PWs) bands (ev): -8.9826 -4.6292 -4.6292 -3.3652 -3.3652 -3.0285 -3.0285 -2.0133 -2.0133 -1.8021 -1.8021 -1.5524 -1.4101 -1.3838 -1.3814 -1.3809 -1.2882 -1.2882 -1.2882 -1.2882 -1.2227 -1.2227 -1.1035 -1.1035 -1.1035 -1.1035 -1.0257 -0.9209 -0.9209 -0.9180 -0.8704 -0.7682 -0.7682 -0.7682 -0.7682 -0.7075 -0.7075 -0.7075 -0.7075 -0.4787 -0.4787 -0.4390 -0.3964 -0.3964 -0.3964 -0.3964 -0.2611 -0.2611 -0.2244 -0.2244 -0.2244 -0.2244 -0.0821 -0.0821 0.0322 0.0323 0.0526 0.0526 0.0943 0.0943 0.0943 0.0943 0.2018 0.2018 0.3145 0.3356 0.3356 0.3444 0.3444 0.3833 0.3833 0.3833 0.3833 0.4477 0.4477 0.4571 0.4571 0.5146 0.5147 0.5147 0.5147 0.5323 0.6331 0.6331 0.6716 0.6716 0.7026 0.7027 0.7154 0.7154 0.7522 0.8096 0.8096 0.8096 0.8096 0.8564 0.8564 0.9065 0.9445 0.9445 0.9445 0.9445 0.9484 0.9484 1.0082 1.0082 1.0259 1.0259 1.1315 1.1315 1.1453 1.1453 1.1453 1.1453 1.1837 1.1838 1.2500 1.2500 1.2500 1.2500 1.2561 1.2561 1.3003 1.3224 1.3308 1.3308 1.3340 1.3341 1.3847 1.3847 1.4097 1.4098 1.4475 1.4475 1.4475 1.4475 1.5815 1.5815 1.6642 1.6642 1.6908 1.6909 1.8143 1.8143 1.8143 1.8144 1.8449 1.8449 1.8753 1.8753 1.8753 1.8753 1.9228 1.9228 1.9634 1.9634 1.9697 1.9863 1.9863 1.9863 1.9863 1.9868 2.0675 2.0675 2.1710 2.1711 2.1841 2.1841 2.1841 2.1842 2.1850 2.1850 2.1966 2.2344 2.2344 2.2369 2.2369 2.3190 2.3237 2.3237 2.3237 2.3237 2.3326 2.3328 2.3356 2.3431 2.3431 2.3855 2.4053 2.4053 2.4053 2.4054 2.5359 2.5405 3.2627 3.2627 3.5144 3.7792 3.7797 3.9043 3.9043 3.9043 3.9043 4.4818 4.4818 4.4818 4.4818 4.6947 5.1752 5.1795 5.3298 5.3521 5.3522 5.4225 5.8287 5.8287 5.8287 5.8287 7.4405 7.4460 7.7279 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 0.9999 0.9997 0.9997 0.9996 0.9996 0.9996 0.9996 0.9996 0.9996 0.9996 0.9994 0.9994 0.9994 0.9994 0.9986 0.9985 0.9985 0.9985 0.9985 0.9984 0.9984 0.9983 0.9982 0.9982 0.9972 0.9966 0.9966 0.9966 0.9966 0.9876 0.9870 0.0525 0.0525 0.0045 0.0003 0.0003 0.0001 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 ------ SPIN DOWN ---------- k = 0.0000 0.0000 0.0000 ( 33559 PWs) bands (ev): -8.9828 -5.5741 -4.2437 -2.4859 -2.4038 -2.4038 -2.4038 -2.4038 -2.4038 -2.4038 -1.5658 -1.5658 -1.5658 -1.5658 -1.5658 -1.5658 -1.4706 -1.3819 -1.3801 -1.3801 -0.7042 -0.7042 -0.7042 -0.7042 -0.7042 -0.7042 -0.1512 -0.1512 -0.1512 -0.1512 -0.1512 -0.1512 -0.0206 -0.0206 0.0235 0.0235 0.0235 0.0235 0.0462 0.0462 0.0462 0.0462 0.0722 0.0722 0.0722 0.0722 0.0722 0.0722 0.3510 0.3510 0.4094 0.4094 0.4094 0.4094 0.4094 0.4094 0.5076 0.5076 0.7902 0.7902 0.7902 0.7902 0.7902 0.7902 0.9914 0.9914 0.9914 0.9914 1.1042 1.1042 1.1042 1.1043 1.1043 1.1043 1.1337 1.2598 1.3338 1.3338 1.4176 1.4176 1.4176 1.4176 1.4176 1.4176 1.4464 1.4464 1.4464 1.4464 1.4595 1.4595 1.4953 1.4953 1.4953 1.4953 1.5008 1.5687 1.5687 1.5687 1.5687 1.5687 1.5687 1.5902 1.5902 1.5902 1.5902 1.5902 1.5902 1.6203 1.6203 1.7036 1.7036 1.7854 1.7854 1.7854 1.7854 1.7854 1.7854 1.9604 1.9604 1.9604 1.9605 1.9605 1.9605 2.0666 2.0666 2.0666 2.0666 2.0666 2.0666 2.1455 2.1455 2.3710 2.3710 2.3717 2.3717 2.3717 2.3717 2.5103 2.5103 2.5103 2.5103 2.5103 2.5103 2.5296 2.5350 2.5350 2.6899 2.6900 2.6900 2.6900 2.6900 2.6900 2.7549 2.7549 2.7549 2.7549 2.7549 2.7549 2.7996 2.7997 2.7997 2.7997 2.7997 2.7997 2.8669 2.8669 2.8669 2.8670 2.8670 2.8670 2.9100 2.9100 2.9253 2.9253 2.9280 2.9280 2.9280 2.9280 2.9280 2.9280 2.9734 2.9734 2.9734 2.9734 2.9734 2.9734 3.0551 3.0551 3.0551 3.0551 3.0640 3.0640 3.1319 3.1319 3.1972 3.2029 3.2029 3.2029 3.2029 3.2029 3.2029 3.9669 3.9671 3.9671 3.9673 3.9673 3.9674 6.1592 6.1595 6.1595 6.1604 6.1604 6.1606 6.9735 7.7336 7.8594 7.8594 8.0958 8.0958 8.0958 8.0958 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 0.9997 0.9997 0.9976 0.9976 0.9976 0.9976 0.9976 0.9976 0.9904 0.9904 0.9904 0.9904 0.9904 0.9904 0.9883 0.9877 0.9877 0.9445 0.9445 0.9445 0.9445 0.9445 0.9445 0.8989 0.8989 0.8989 0.8989 0.8989 0.8989 0.8505 0.8504 0.8504 0.8504 0.8504 0.8503 0.7436 0.7436 0.7436 0.7436 0.7436 0.7436 0.6535 0.6535 0.6180 0.6180 0.6118 0.6118 0.6118 0.6118 0.6118 0.6118 0.5001 0.5001 0.5001 0.5001 0.5001 0.5001 0.3065 0.3065 0.3065 0.3065 0.2878 0.2878 0.1702 0.1702 0.0964 0.0915 0.0915 0.0915 0.0915 0.0915 0.0915 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -8.9827 -5.3425 -4.0221 -3.6246 -2.8694 -2.8694 -2.4629 -2.2785 -1.8520 -1.8520 -1.7170 -1.7170 -1.4229 -1.3823 -1.3815 -1.3805 -1.2905 -1.1584 -1.1584 -1.1086 -1.0286 -0.7119 -0.7119 -0.6314 -0.5843 -0.5843 -0.3659 -0.3659 -0.3102 -0.3102 -0.2931 -0.2783 -0.1685 -0.1436 -0.1436 -0.0890 -0.0890 -0.0424 -0.0424 0.0373 0.0374 0.0858 0.0858 0.1982 0.1982 0.2148 0.2692 0.2692 0.3349 0.3349 0.3436 0.4055 0.4055 0.5216 0.5217 0.5483 0.5483 0.6710 0.7054 0.7054 0.7305 0.7305 0.7904 0.8002 0.9379 0.9379 0.9968 0.9968 1.0000 1.0000 1.0111 1.1138 1.1409 1.1409 1.1412 1.2261 1.2344 1.2959 1.3006 1.3006 1.3537 1.3537 1.3590 1.3590 1.3901 1.4013 1.4242 1.4242 1.4301 1.4545 1.4545 1.4594 1.4599 1.4599 1.4918 1.4960 1.5110 1.5110 1.5362 1.5436 1.5695 1.5695 1.5765 1.5765 1.6019 1.6401 1.6401 1.6455 1.6455 1.6775 1.6911 1.6989 1.7020 1.7604 1.7604 1.7772 1.7962 1.8877 1.8877 1.9901 1.9901 1.9968 2.0382 2.0624 2.0624 2.0980 2.0980 2.1800 2.1800 2.1832 2.2089 2.2270 2.2787 2.2787 2.2852 2.3204 2.3909 2.4002 2.4002 2.4127 2.4127 2.4435 2.4817 2.4848 2.4848 2.5405 2.5408 2.5450 2.5788 2.5788 2.6187 2.6187 2.6383 2.6662 2.7096 2.7131 2.7131 2.7260 2.7303 2.7303 2.7965 2.7965 2.8421 2.8421 2.8864 2.8864 2.8947 2.9024 2.9024 2.9085 2.9628 2.9628 2.9713 2.9764 2.9764 3.0390 3.0390 3.0556 3.0678 3.0678 3.1016 3.1016 3.1207 3.1281 3.1281 3.1372 3.1687 3.1816 3.2105 3.2105 3.2368 3.2368 3.2634 3.3162 3.4165 3.4214 3.4215 3.4215 3.6181 3.6181 3.7317 3.8319 3.8319 4.1680 4.6674 4.6674 4.7859 5.1041 5.7786 5.7787 5.9985 5.9985 6.6827 6.6828 6.8457 6.8545 6.8976 6.8977 7.2146 7.7699 7.7699 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9996 0.9996 0.9996 0.9995 0.9994 0.9990 0.9990 0.9990 0.9985 0.9971 0.9968 0.9968 0.9963 0.9963 0.9950 0.9927 0.9925 0.9925 0.9870 0.9870 0.9864 0.9810 0.9810 0.9720 0.9720 0.9661 0.9558 0.9333 0.9311 0.9311 0.9223 0.9192 0.9192 0.8543 0.8543 0.7882 0.7882 0.7048 0.7048 0.6873 0.6704 0.6704 0.6569 0.5265 0.5265 0.5054 0.4926 0.4925 0.3417 0.3417 0.3055 0.2801 0.2801 0.2173 0.2173 0.1865 0.1755 0.1755 0.1627 0.1242 0.1109 0.0855 0.0855 0.0670 0.0670 0.0522 0.0315 0.0118 0.0112 0.0112 0.0112 0.0016 0.0016 0.0005 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 k = 0.0000-0.5774 0.0000 ( 33478 PWs) bands (ev): -8.9826 -4.6679 -4.6679 -3.3878 -3.3878 -3.0326 -3.0326 -1.9543 -1.9543 -1.7105 -1.7105 -1.3839 -1.3815 -1.3809 -1.0901 -1.0275 -0.9638 -0.9638 -0.9638 -0.9638 -0.8100 -0.8100 -0.7259 -0.7259 -0.7259 -0.7259 -0.6874 -0.6874 -0.4772 -0.4468 -0.3475 -0.3474 -0.3474 -0.3474 -0.2975 -0.0503 -0.0503 -0.0503 -0.0503 0.0753 0.0753 0.1273 0.1273 0.1273 0.1273 0.1433 0.4026 0.4026 0.4026 0.4026 0.4255 0.4255 0.5903 0.5903 0.5988 0.5988 0.5988 0.5988 0.6089 0.6089 0.6897 0.6898 0.8051 0.9386 0.9386 0.9625 0.9625 0.9638 0.9639 1.0160 1.0160 1.0529 1.0529 1.0529 1.0529 1.0922 1.0922 1.1509 1.1509 1.1509 1.1509 1.1848 1.3178 1.3179 1.3365 1.3366 1.3522 1.3522 1.4244 1.4244 1.4312 1.4312 1.4313 1.4313 1.4608 1.5148 1.5774 1.5774 1.5774 1.5774 1.6742 1.6742 1.6917 1.6917 1.6946 1.6946 1.7415 1.7415 1.7415 1.7415 1.7424 1.7424 1.7662 1.7662 1.8580 1.8580 1.8580 1.8580 1.9101 1.9128 1.9128 1.9256 1.9258 2.0218 2.0489 2.0489 2.0525 2.0528 2.0754 2.0754 2.0939 2.0939 2.0939 2.0939 2.1568 2.1568 2.2981 2.2981 2.3489 2.3489 2.3855 2.3857 2.4995 2.4995 2.4995 2.4995 2.5424 2.5424 2.5712 2.5712 2.6498 2.6498 2.6498 2.6498 2.6864 2.7239 2.7481 2.7481 2.7481 2.7481 2.7922 2.7922 2.8059 2.8059 2.9022 2.9023 2.9252 2.9252 2.9596 2.9838 2.9838 3.0094 3.0096 3.0181 3.0198 3.0198 3.0198 3.0198 3.0901 3.0901 3.1507 3.1507 3.1626 3.1695 3.1695 3.1696 3.1696 3.2622 3.3039 3.3039 3.3039 3.3039 3.3870 3.4111 3.7356 3.8336 3.8337 4.1930 4.1934 4.4657 4.4657 4.4657 4.4657 4.9159 4.9159 4.9159 4.9159 4.9575 5.4005 5.4050 5.5454 5.6001 5.6658 5.6660 6.0819 6.0820 6.0820 6.0820 7.9085 7.9093 7.9095 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 0.9998 0.9998 0.9998 0.9998 0.9997 0.9997 0.9988 0.9988 0.9981 0.9981 0.9972 0.9972 0.9913 0.9913 0.9913 0.9913 0.9867 0.9867 0.9824 0.9824 0.9622 0.9622 0.9622 0.9622 0.9464 0.9238 0.9050 0.9050 0.9050 0.9050 0.8597 0.8597 0.8423 0.8423 0.6708 0.6708 0.6184 0.6183 0.5345 0.4740 0.4740 0.4110 0.4105 0.3901 0.3862 0.3862 0.3862 0.3861 0.2374 0.2374 0.1453 0.1453 0.1311 0.1234 0.1233 0.1233 0.1233 0.0528 0.0354 0.0354 0.0354 0.0354 0.0157 0.0124 0.0005 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 0.0000 0.0000 k = 0.2500 0.1443 0.0000 ( 33553 PWs) bands (ev): -8.9827 -5.3425 -4.0221 -3.6246 -2.8694 -2.8694 -2.4629 -2.2785 -1.8520 -1.8520 -1.7170 -1.7170 -1.4229 -1.3823 -1.3815 -1.3805 -1.2905 -1.1584 -1.1584 -1.1086 -1.0286 -0.7119 -0.7119 -0.6314 -0.5843 -0.5843 -0.3659 -0.3659 -0.3102 -0.3102 -0.2931 -0.2783 -0.1685 -0.1436 -0.1436 -0.0890 -0.0890 -0.0424 -0.0424 0.0373 0.0374 0.0858 0.0858 0.1982 0.1982 0.2148 0.2692 0.2692 0.3349 0.3349 0.3436 0.4055 0.4055 0.5216 0.5217 0.5483 0.5483 0.6710 0.7054 0.7054 0.7305 0.7305 0.7904 0.8002 0.9379 0.9379 0.9968 0.9968 1.0000 1.0000 1.0111 1.1138 1.1409 1.1409 1.1412 1.2261 1.2344 1.2959 1.3006 1.3006 1.3537 1.3537 1.3590 1.3590 1.3901 1.4013 1.4242 1.4242 1.4301 1.4545 1.4545 1.4594 1.4599 1.4599 1.4918 1.4960 1.5110 1.5110 1.5362 1.5436 1.5695 1.5695 1.5765 1.5765 1.6019 1.6401 1.6401 1.6455 1.6455 1.6775 1.6911 1.6989 1.7020 1.7604 1.7604 1.7772 1.7962 1.8877 1.8877 1.9901 1.9901 1.9968 2.0382 2.0624 2.0624 2.0980 2.0980 2.1800 2.1800 2.1832 2.2089 2.2270 2.2787 2.2787 2.2852 2.3204 2.3909 2.4002 2.4002 2.4127 2.4127 2.4435 2.4817 2.4848 2.4848 2.5405 2.5408 2.5450 2.5788 2.5788 2.6187 2.6187 2.6383 2.6662 2.7096 2.7131 2.7131 2.7260 2.7303 2.7303 2.7965 2.7965 2.8421 2.8421 2.8864 2.8864 2.8947 2.9024 2.9024 2.9085 2.9628 2.9628 2.9713 2.9764 2.9764 3.0390 3.0390 3.0556 3.0678 3.0678 3.1016 3.1016 3.1207 3.1281 3.1281 3.1372 3.1687 3.1816 3.2105 3.2105 3.2368 3.2368 3.2634 3.3162 3.4165 3.4214 3.4215 3.4215 3.6181 3.6181 3.7317 3.8319 3.8319 4.1680 4.6674 4.6674 4.7859 5.1041 5.7786 5.7787 5.9985 5.9985 6.6827 6.6828 6.8457 6.8545 6.8976 6.8977 7.2146 7.7699 7.7699 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9998 0.9998 0.9996 0.9996 0.9996 0.9995 0.9994 0.9990 0.9990 0.9990 0.9985 0.9971 0.9968 0.9968 0.9963 0.9963 0.9950 0.9927 0.9925 0.9925 0.9870 0.9870 0.9864 0.9810 0.9810 0.9720 0.9720 0.9661 0.9558 0.9333 0.9311 0.9311 0.9223 0.9192 0.9192 0.8543 0.8543 0.7882 0.7882 0.7048 0.7048 0.6873 0.6704 0.6704 0.6569 0.5265 0.5265 0.5054 0.4926 0.4925 0.3417 0.3417 0.3055 0.2801 0.2801 0.2173 0.2173 0.1865 0.1755 0.1755 0.1627 0.1242 0.1109 0.0855 0.0855 0.0670 0.0670 0.0522 0.0315 0.0118 0.0112 0.0112 0.0112 0.0016 0.0016 0.0005 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 k = 0.2500 0.4330 0.0000 ( 33457 PWs) bands (ev): -8.9826 -4.8889 -4.0246 -4.0246 -3.5931 -2.8023 -2.8023 -1.8877 -1.8786 -1.8786 -1.3834 -1.3815 -1.3813 -1.2332 -1.2331 -1.1319 -1.1319 -1.0527 -1.0527 -0.9560 -0.9450 -0.9450 -0.9098 -0.6837 -0.6587 -0.5418 -0.4696 -0.4696 -0.4510 -0.4510 -0.4110 -0.4110 -0.3158 -0.2823 -0.2823 -0.1899 -0.1899 -0.1887 -0.1148 -0.0297 0.1189 0.1189 0.1820 0.1874 0.2126 0.2126 0.3393 0.3393 0.3580 0.4762 0.4762 0.5198 0.5198 0.5748 0.5849 0.5890 0.6291 0.6291 0.7539 0.7539 0.7607 0.7607 0.7860 0.7860 0.8079 0.9234 0.9234 0.9649 0.9665 0.9721 1.0383 1.1335 1.1375 1.1375 1.1480 1.1480 1.1599 1.2057 1.2057 1.2248 1.2248 1.2296 1.2296 1.2842 1.2843 1.3213 1.3220 1.3220 1.3284 1.3284 1.3513 1.3910 1.4063 1.4386 1.4633 1.4914 1.4914 1.5028 1.5502 1.5502 1.5636 1.5823 1.5823 1.6156 1.6182 1.6236 1.6833 1.6834 1.6940 1.7116 1.7116 1.7244 1.7244 1.8618 1.8698 1.8698 1.9574 1.9574 1.9805 1.9807 1.9912 2.0230 2.0230 2.0416 2.0617 2.0617 2.0636 2.0783 2.0791 2.0791 2.1422 2.1422 2.1553 2.2170 2.2793 2.2794 2.3769 2.3769 2.3911 2.3912 2.4128 2.4140 2.4152 2.4152 2.4455 2.4773 2.4773 2.5270 2.5406 2.5406 2.5711 2.5711 2.6072 2.6072 2.6255 2.6353 2.6457 2.6457 2.6630 2.6630 2.7163 2.7457 2.8153 2.8154 2.9312 2.9312 2.9428 2.9428 2.9709 3.0080 3.0490 3.0490 3.0648 3.0710 3.0787 3.0787 3.0895 3.0895 3.0922 3.1085 3.1256 3.1256 3.1861 3.1984 3.1984 3.2159 3.2159 3.2480 3.3026 3.3145 3.3145 3.3523 3.3525 3.5688 3.5688 3.7224 3.7224 3.9792 4.1625 4.1625 4.5413 4.7410 4.7410 4.7814 4.7821 4.8336 4.8337 4.9969 5.0525 5.4632 5.6184 5.6184 6.1091 6.2402 6.3154 6.3214 6.6327 6.6676 6.6677 6.8619 7.0104 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 0.9995 0.9990 0.9990 0.9974 0.9974 0.9971 0.9970 0.9963 0.9963 0.9962 0.9962 0.9949 0.9930 0.9930 0.9886 0.9870 0.9870 0.9824 0.9824 0.9750 0.9750 0.9701 0.9671 0.9637 0.9637 0.9571 0.9571 0.9290 0.9069 0.8294 0.8293 0.6041 0.6041 0.5760 0.5760 0.5063 0.4143 0.3196 0.3196 0.2862 0.2737 0.2587 0.2587 0.2385 0.2385 0.2337 0.2057 0.1792 0.1792 0.1065 0.0954 0.0954 0.0813 0.0813 0.0604 0.0359 0.0320 0.0320 0.0221 0.0221 0.0026 0.0026 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -8.9826 -4.8889 -4.0246 -4.0246 -3.5931 -2.8023 -2.8023 -1.8877 -1.8786 -1.8786 -1.3834 -1.3815 -1.3813 -1.2332 -1.2331 -1.1319 -1.1319 -1.0527 -1.0527 -0.9560 -0.9450 -0.9450 -0.9098 -0.6837 -0.6587 -0.5418 -0.4696 -0.4696 -0.4510 -0.4510 -0.4110 -0.4110 -0.3158 -0.2823 -0.2823 -0.1899 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3.0922 3.1085 3.1256 3.1256 3.1861 3.1984 3.1984 3.2159 3.2159 3.2480 3.3026 3.3145 3.3145 3.3523 3.3525 3.5688 3.5688 3.7224 3.7224 3.9792 4.1625 4.1625 4.5413 4.7410 4.7410 4.7814 4.7821 4.8337 4.8337 4.9969 5.0525 5.4632 5.6184 5.6184 6.1091 6.2402 6.3154 6.3214 6.6327 6.6676 6.6677 6.8619 7.0104 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 0.9995 0.9990 0.9990 0.9974 0.9974 0.9971 0.9970 0.9963 0.9963 0.9962 0.9962 0.9949 0.9930 0.9930 0.9886 0.9870 0.9870 0.9824 0.9824 0.9750 0.9750 0.9701 0.9671 0.9637 0.9637 0.9571 0.9571 0.9290 0.9069 0.8294 0.8293 0.6041 0.6041 0.5760 0.5760 0.5063 0.4143 0.3196 0.3196 0.2862 0.2737 0.2587 0.2587 0.2385 0.2385 0.2337 0.2057 0.1792 0.1792 0.1065 0.0954 0.0954 0.0813 0.0813 0.0604 0.0359 0.0320 0.0320 0.0221 0.0221 0.0026 0.0026 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -8.9827 -5.3425 -4.0221 -3.6246 -2.8694 -2.8694 -2.4629 -2.2785 -1.8520 -1.8520 -1.7170 -1.7170 -1.4229 -1.3823 -1.3814 -1.3805 -1.2905 -1.1584 -1.1584 -1.1086 -1.0286 -0.7119 -0.7119 -0.6314 -0.5843 -0.5843 -0.3659 -0.3659 -0.3102 -0.3102 -0.2931 -0.2783 -0.1685 -0.1436 -0.1436 -0.0890 -0.0890 -0.0424 -0.0424 0.0373 0.0374 0.0858 0.0858 0.1982 0.1982 0.2148 0.2692 0.2692 0.3349 0.3349 0.3436 0.4055 0.4055 0.5216 0.5217 0.5483 0.5483 0.6710 0.7054 0.7054 0.7305 0.7305 0.7904 0.8002 0.9379 0.9379 0.9968 0.9968 1.0000 1.0000 1.0111 1.1138 1.1409 1.1409 1.1412 1.2261 1.2344 1.2959 1.3006 1.3006 1.3537 1.3537 1.3590 1.3590 1.3901 1.4013 1.4242 1.4242 1.4301 1.4545 1.4545 1.4594 1.4599 1.4599 1.4918 1.4960 1.5110 1.5110 1.5362 1.5436 1.5695 1.5695 1.5765 1.5765 1.6019 1.6401 1.6401 1.6455 1.6455 1.6775 1.6911 1.6989 1.7020 1.7604 1.7604 1.7772 1.7962 1.8877 1.8877 1.9901 1.9901 1.9968 2.0382 2.0624 2.0624 2.0980 2.0980 2.1800 2.1800 2.1832 2.2089 2.2270 2.2787 2.2787 2.2852 2.3204 2.3909 2.4002 2.4002 2.4127 2.4127 2.4435 2.4817 2.4848 2.4848 2.5405 2.5408 2.5450 2.5788 2.5788 2.6187 2.6187 2.6383 2.6662 2.7096 2.7131 2.7131 2.7260 2.7303 2.7303 2.7965 2.7965 2.8421 2.8421 2.8864 2.8864 2.8947 2.9024 2.9024 2.9085 2.9628 2.9628 2.9713 2.9764 2.9764 3.0390 3.0390 3.0556 3.0678 3.0678 3.1016 3.1016 3.1207 3.1281 3.1281 3.1372 3.1687 3.1816 3.2105 3.2105 3.2368 3.2368 3.2634 3.3162 3.4165 3.4214 3.4215 3.4215 3.6181 3.6181 3.7317 3.8319 3.8319 4.1680 4.6674 4.6674 4.7859 5.1041 5.7786 5.7787 5.9985 5.9985 6.6827 6.6828 6.8457 6.8545 6.8976 6.8977 7.2146 7.7699 7.7699 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 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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 k =-0.5000-0.2887 0.0000 ( 33478 PWs) bands (ev): -8.9826 -4.6679 -4.6679 -3.3878 -3.3878 -3.0326 -3.0326 -1.9543 -1.9543 -1.7105 -1.7105 -1.3839 -1.3815 -1.3809 -1.0901 -1.0275 -0.9638 -0.9638 -0.9638 -0.9638 -0.8100 -0.8100 -0.7259 -0.7259 -0.7259 -0.7259 -0.6874 -0.6874 -0.4772 -0.4468 -0.3475 -0.3474 -0.3474 -0.3474 -0.2975 -0.0503 -0.0503 -0.0503 -0.0503 0.0753 0.0753 0.1273 0.1273 0.1273 0.1273 0.1433 0.4026 0.4026 0.4026 0.4026 0.4255 0.4255 0.5903 0.5903 0.5988 0.5988 0.5988 0.5988 0.6089 0.6089 0.6897 0.6898 0.8051 0.9386 0.9386 0.9625 0.9625 0.9638 0.9638 1.0160 1.0160 1.0529 1.0529 1.0529 1.0529 1.0922 1.0922 1.1509 1.1509 1.1509 1.1509 1.1848 1.3178 1.3179 1.3365 1.3366 1.3522 1.3522 1.4244 1.4244 1.4312 1.4312 1.4313 1.4313 1.4608 1.5148 1.5774 1.5774 1.5774 1.5774 1.6742 1.6742 1.6917 1.6917 1.6946 1.6946 1.7415 1.7415 1.7415 1.7415 1.7424 1.7424 1.7662 1.7662 1.8580 1.8580 1.8580 1.8580 1.9101 1.9128 1.9128 1.9256 1.9258 2.0218 2.0489 2.0489 2.0525 2.0528 2.0754 2.0754 2.0939 2.0939 2.0939 2.0939 2.1568 2.1568 2.2981 2.2981 2.3489 2.3489 2.3855 2.3857 2.4995 2.4995 2.4995 2.4995 2.5424 2.5424 2.5712 2.5712 2.6498 2.6498 2.6498 2.6498 2.6864 2.7239 2.7481 2.7481 2.7481 2.7481 2.7922 2.7922 2.8059 2.8059 2.9023 2.9023 2.9252 2.9252 2.9596 2.9838 2.9838 3.0094 3.0096 3.0181 3.0198 3.0198 3.0198 3.0198 3.0901 3.0901 3.1507 3.1507 3.1626 3.1695 3.1695 3.1696 3.1696 3.2622 3.3039 3.3039 3.3039 3.3039 3.3870 3.4111 3.7356 3.8336 3.8337 4.1930 4.1934 4.4657 4.4657 4.4657 4.4657 4.9159 4.9159 4.9159 4.9159 4.9575 5.4005 5.4050 5.5454 5.6001 5.6658 5.6660 6.0819 6.0820 6.0820 6.0820 7.9079 7.9094 7.9095 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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0.1453 0.1311 0.1234 0.1233 0.1233 0.1233 0.0528 0.0354 0.0354 0.0354 0.0354 0.0157 0.0124 0.0005 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 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 33457 PWs) bands (ev): -8.9826 -4.8889 -4.0246 -4.0246 -3.5931 -2.8023 -2.8023 -1.8877 -1.8786 -1.8786 -1.3834 -1.3815 -1.3813 -1.2332 -1.2331 -1.1319 -1.1319 -1.0527 -1.0527 -0.9560 -0.9450 -0.9450 -0.9098 -0.6837 -0.6587 -0.5418 -0.4696 -0.4696 -0.4510 -0.4510 -0.4110 -0.4110 -0.3158 -0.2823 -0.2823 -0.1899 -0.1899 -0.1887 -0.1148 -0.0297 0.1189 0.1189 0.1820 0.1874 0.2126 0.2126 0.3393 0.3393 0.3580 0.4762 0.4762 0.5198 0.5198 0.5748 0.5849 0.5890 0.6291 0.6291 0.7539 0.7539 0.7607 0.7607 0.7860 0.7860 0.8079 0.9234 0.9234 0.9649 0.9665 0.9721 1.0383 1.1335 1.1375 1.1375 1.1480 1.1480 1.1599 1.2057 1.2057 1.2248 1.2248 1.2296 1.2296 1.2842 1.2843 1.3213 1.3220 1.3220 1.3284 1.3284 1.3513 1.3910 1.4063 1.4386 1.4633 1.4914 1.4914 1.5028 1.5502 1.5502 1.5636 1.5823 1.5823 1.6156 1.6182 1.6236 1.6833 1.6834 1.6940 1.7116 1.7116 1.7244 1.7244 1.8618 1.8698 1.8698 1.9574 1.9574 1.9805 1.9807 1.9912 2.0230 2.0230 2.0416 2.0617 2.0617 2.0636 2.0783 2.0791 2.0791 2.1422 2.1422 2.1553 2.2170 2.2793 2.2794 2.3769 2.3769 2.3911 2.3912 2.4128 2.4140 2.4152 2.4152 2.4455 2.4773 2.4773 2.5270 2.5406 2.5406 2.5711 2.5711 2.6072 2.6072 2.6255 2.6353 2.6457 2.6457 2.6630 2.6630 2.7163 2.7457 2.8153 2.8154 2.9312 2.9312 2.9428 2.9428 2.9709 3.0080 3.0490 3.0490 3.0648 3.0710 3.0787 3.0787 3.0895 3.0895 3.0922 3.1085 3.1256 3.1256 3.1861 3.1984 3.1984 3.2159 3.2159 3.2480 3.3026 3.3145 3.3145 3.3523 3.3525 3.5688 3.5688 3.7224 3.7224 3.9792 4.1625 4.1625 4.5413 4.7410 4.7410 4.7814 4.7821 4.8337 4.8337 4.9969 5.0525 5.4632 5.6184 5.6184 6.1091 6.2402 6.3154 6.3214 6.6327 6.6676 6.6677 6.8619 7.0104 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 0.9995 0.9990 0.9990 0.9974 0.9974 0.9971 0.9970 0.9963 0.9963 0.9962 0.9962 0.9949 0.9930 0.9930 0.9886 0.9870 0.9870 0.9824 0.9824 0.9750 0.9750 0.9701 0.9671 0.9637 0.9637 0.9571 0.9571 0.9290 0.9069 0.8294 0.8293 0.6041 0.6041 0.5760 0.5760 0.5063 0.4143 0.3196 0.3196 0.2862 0.2737 0.2587 0.2587 0.2385 0.2385 0.2337 0.2057 0.1792 0.1792 0.1065 0.0954 0.0954 0.0813 0.0813 0.0604 0.0359 0.0320 0.0320 0.0221 0.0221 0.0026 0.0026 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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): -8.9826 -4.6679 -4.6679 -3.3878 -3.3878 -3.0326 -3.0326 -1.9543 -1.9543 -1.7105 -1.7105 -1.3838 -1.3815 -1.3809 -1.0901 -1.0275 -0.9638 -0.9638 -0.9638 -0.9638 -0.8100 -0.8100 -0.7259 -0.7259 -0.7259 -0.7259 -0.6874 -0.6874 -0.4772 -0.4468 -0.3475 -0.3474 -0.3474 -0.3474 -0.2975 -0.0503 -0.0503 -0.0503 -0.0503 0.0753 0.0753 0.1273 0.1273 0.1273 0.1273 0.1433 0.4026 0.4026 0.4026 0.4026 0.4255 0.4255 0.5903 0.5903 0.5988 0.5988 0.5988 0.5988 0.6089 0.6089 0.6897 0.6898 0.8051 0.9386 0.9386 0.9625 0.9625 0.9638 0.9639 1.0160 1.0160 1.0529 1.0529 1.0529 1.0529 1.0922 1.0922 1.1509 1.1509 1.1509 1.1509 1.1848 1.3178 1.3179 1.3365 1.3366 1.3522 1.3522 1.4244 1.4244 1.4312 1.4312 1.4313 1.4313 1.4608 1.5148 1.5774 1.5774 1.5774 1.5774 1.6742 1.6742 1.6917 1.6917 1.6946 1.6946 1.7415 1.7415 1.7415 1.7415 1.7424 1.7424 1.7662 1.7662 1.8580 1.8580 1.8580 1.8580 1.9101 1.9128 1.9128 1.9256 1.9258 2.0218 2.0489 2.0489 2.0525 2.0528 2.0754 2.0754 2.0939 2.0939 2.0939 2.0939 2.1568 2.1568 2.2981 2.2981 2.3489 2.3489 2.3855 2.3857 2.4995 2.4995 2.4995 2.4995 2.5424 2.5424 2.5712 2.5712 2.6498 2.6498 2.6498 2.6498 2.6864 2.7239 2.7481 2.7481 2.7481 2.7481 2.7922 2.7922 2.8059 2.8059 2.9022 2.9023 2.9252 2.9252 2.9596 2.9838 2.9838 3.0094 3.0096 3.0181 3.0198 3.0198 3.0198 3.0198 3.0901 3.0901 3.1507 3.1507 3.1626 3.1695 3.1695 3.1696 3.1696 3.2622 3.3039 3.3039 3.3039 3.3039 3.3870 3.4111 3.7356 3.8336 3.8337 4.1930 4.1934 4.4657 4.4657 4.4657 4.4657 4.9159 4.9159 4.9159 4.9159 4.9575 5.4005 5.4050 5.5454 5.6001 5.6658 5.6660 6.0819 6.0820 6.0820 6.0820 7.6150 7.9090 7.9095 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 0.9998 0.9998 0.9998 0.9998 0.9997 0.9997 0.9988 0.9988 0.9981 0.9981 0.9972 0.9972 0.9913 0.9913 0.9913 0.9913 0.9867 0.9867 0.9824 0.9824 0.9622 0.9622 0.9622 0.9622 0.9464 0.9238 0.9050 0.9050 0.9050 0.9050 0.8597 0.8597 0.8423 0.8423 0.6708 0.6708 0.6184 0.6183 0.5346 0.4740 0.4740 0.4110 0.4105 0.3901 0.3862 0.3862 0.3862 0.3861 0.2374 0.2374 0.1453 0.1453 0.1311 0.1234 0.1233 0.1233 0.1233 0.0528 0.0354 0.0354 0.0354 0.0354 0.0157 0.0124 0.0005 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 0.0000 0.0000 the Fermi energy is 2.9734 ev ! total energy = -6707.70423889 Ry Harris-Foulkes estimate = -6707.70423890 Ry estimated scf accuracy < 8.1E-09 Ry total all-electron energy = -109577.569716 Ry The total energy is the sum of the following terms: one-electron contribution = -18320.37017661 Ry hartree contribution = 9569.79233448 Ry xc contribution = -1508.55923499 Ry ewald contribution = 6619.93231873 Ry one-center paw contrib. = -3068.33911044 Ry -> PAW hartree energy AE = 237.80228020 Ry -> PAW hartree energy PS = -236.78220939 Ry -> PAW xc energy AE = -381.36261736 Ry -> PAW xc energy PS = 125.17289103 Ry -> total E_H with PAW = 9570.81240529 Ry -> total E_XC with PAW = -1764.74896132 Ry smearing contrib. (-TS) = -0.16037005 Ry total magnetization = 24.57 Bohr mag/cell absolute magnetization = 28.32 Bohr mag/cell convergence has been achieved in 40 iterations negative rho (up, down): 1.742E-04 1.033E-04 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 1 force = 0.00000047 0.00000511 -0.00837296 atom 2 type 1 force = 0.00000497 -0.00000082 -0.00837469 atom 3 type 1 force = 0.00000111 -0.00000031 -0.00837720 atom 4 type 1 force = -0.00000191 0.00000302 -0.00837089 atom 5 type 1 force = -0.00000193 0.00000042 -0.00837296 atom 6 type 1 force = 0.00000209 -0.00000465 -0.00837304 atom 7 type 1 force = 0.00000172 0.00000020 -0.00838604 atom 8 type 1 force = -0.00000321 -0.00000043 -0.00837296 atom 9 type 1 force = -0.00000306 -0.00000269 -0.00837321 atom 10 type 1 force = -0.00000228 0.00000004 0.00062662 atom 11 type 1 force = -0.00000102 -0.00000047 0.00062636 atom 12 type 1 force = 0.00000534 0.00000160 0.00063835 atom 13 type 1 force = 0.00001129 -0.00000403 0.00063170 atom 14 type 1 force = 0.00000069 0.00000347 0.00062287 atom 15 type 1 force = 0.00000330 0.00000921 0.00063052 atom 16 type 1 force = -0.00000903 -0.00000510 0.00063238 atom 17 type 1 force = 0.00000041 -0.00000706 0.00063655 atom 18 type 1 force = -0.00000879 0.00000220 0.00063516 atom 19 type 1 force = 0.00000274 0.00000199 -0.00063052 atom 20 type 1 force = 0.00000269 0.00000338 -0.00062849 atom 21 type 1 force = 0.00000349 -0.00000024 -0.00063751 atom 22 type 1 force = -0.00000021 -0.00000100 -0.00063477 atom 23 type 1 force = -0.00000260 0.00000063 -0.00064097 atom 24 type 1 force = -0.00000114 -0.00000171 -0.00063416 atom 25 type 1 force = -0.00000277 -0.00000071 -0.00062820 atom 26 type 1 force = 0.00000004 -0.00000082 -0.00064160 atom 27 type 1 force = -0.00000225 -0.00000125 -0.00064317 atom 28 type 1 force = 0.00000117 -0.00000322 0.00838674 atom 29 type 1 force = -0.00000191 0.00000212 0.00838432 atom 30 type 1 force = -0.00000093 0.00000047 0.00840500 atom 31 type 1 force = -0.00000047 -0.00000136 0.00838657 atom 32 type 1 force = 0.00000182 0.00000074 0.00838444 atom 33 type 1 force = -0.00000117 0.00000058 0.00838746 atom 34 type 1 force = -0.00000043 -0.00000068 0.00839794 atom 35 type 1 force = -0.00000022 0.00000197 0.00838812 atom 36 type 1 force = 0.00000199 -0.00000066 0.00838962 atom 37 type 2 force = 0.00002133 -0.00001249 0.00000154 atom 38 type 3 force = 0.00197361 0.00113387 0.00079469 atom 39 type 3 force = -0.00199946 0.00115437 0.00080291 atom 40 type 3 force = 0.00000482 -0.00227590 0.00079466 atom 41 type 3 force = -0.00000031 0.00000020 -0.00249118 The non-local contrib. to forces atom 1 type 1 force = -0.00001449 -0.00001724 0.10755004 atom 2 type 1 force = -0.00002148 -0.00000286 0.10754946 atom 3 type 1 force = 0.00000068 -0.00000019 0.10761126 atom 4 type 1 force = 0.00001319 -0.00001899 0.10755268 atom 5 type 1 force = -0.00000178 0.00000037 0.10738668 atom 6 type 1 force = -0.00000925 0.00001973 0.10755076 atom 7 type 1 force = 0.00000141 0.00000030 0.10761221 atom 8 type 1 force = 0.00002333 -0.00000243 0.10755000 atom 9 type 1 force = 0.00000850 0.00002122 0.10754938 atom 10 type 1 force = -0.00000235 -0.00000090 -0.00140701 atom 11 type 1 force = -0.00000182 0.00000031 -0.00140722 atom 12 type 1 force = 0.00000450 0.00000092 -0.00140169 atom 13 type 1 force = 0.00001160 -0.00000437 -0.00140497 atom 14 type 1 force = 0.00000151 0.00000416 -0.00141055 atom 15 type 1 force = 0.00000350 0.00000963 -0.00140660 atom 16 type 1 force = -0.00000926 -0.00000561 -0.00140444 atom 17 type 1 force = 0.00000032 -0.00000604 -0.00140305 atom 18 type 1 force = -0.00000800 0.00000175 -0.00140456 atom 19 type 1 force = 0.00000263 0.00000205 0.00140401 atom 20 type 1 force = 0.00000276 0.00000339 0.00140642 atom 21 type 1 force = 0.00000566 0.00000086 0.00139367 atom 22 type 1 force = -0.00000006 -0.00000360 0.00139615 atom 23 type 1 force = -0.00000518 -0.00000062 0.00138934 atom 24 type 1 force = -0.00000335 -0.00000079 0.00139710 atom 25 type 1 force = -0.00000259 -0.00000077 0.00140665 atom 26 type 1 force = 0.00000245 -0.00000184 0.00138850 atom 27 type 1 force = -0.00000227 0.00000128 0.00138713 atom 28 type 1 force = 0.00000122 0.00001776 -0.10754645 atom 29 type 1 force = 0.00001616 -0.00000832 -0.10754721 atom 30 type 1 force = -0.00000085 0.00000008 -0.10748608 atom 31 type 1 force = -0.00000056 0.00001915 -0.10754708 atom 32 type 1 force = 0.00000152 0.00000058 -0.10758182 atom 33 type 1 force = 0.00001650 -0.00000971 -0.10754588 atom 34 type 1 force = -0.00000075 -0.00000051 -0.10755657 atom 35 type 1 force = -0.00001770 -0.00000824 -0.10754570 atom 36 type 1 force = -0.00001564 -0.00001081 -0.10754375 atom 37 type 2 force = 0.00002509 -0.00001480 0.00026665 atom 38 type 3 force = -0.06096064 -0.03519728 -0.02488501 atom 39 type 3 force = 0.06096534 -0.03519838 -0.02488758 atom 40 type 3 force = 0.00000143 0.07039208 -0.02488499 atom 41 type 3 force = -0.00000005 0.00000003 0.07465819 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 = 0.01783457 0.03019399 -108.26441964 atom 2 type 1 force = 0.03505988 0.00034922 -108.26441938 atom 3 type 1 force = 0.00000238 -0.00000501 -108.29760581 atom 4 type 1 force = -0.01782702 0.03019597 -108.26442647 atom 5 type 1 force = 0.00000461 -0.00000020 -108.19274908 atom 6 type 1 force = 0.01723000 -0.03053759 -108.26442429 atom 7 type 1 force = -0.00000831 0.00000300 -108.29873717 atom 8 type 1 force = -0.03506409 0.00034419 -108.26442322 atom 9 type 1 force = -0.01723235 -0.03054424 -108.26442188 atom 10 type 1 force = 0.00000598 0.00605349 -36.06711558 atom 11 type 1 force = 0.00524260 -0.00302027 -36.06711195 atom 12 type 1 force = 0.00089455 0.00051273 -36.07524602 atom 13 type 1 force = -0.00431969 0.00249214 -36.07380789 atom 14 type 1 force = -0.00523755 -0.00302994 -36.06710577 atom 15 type 1 force = -0.00000823 -0.00498405 -36.07380812 atom 16 type 1 force = 0.00431511 0.00249226 -36.07380964 atom 17 type 1 force = -0.00000613 -0.00102423 -36.07523913 atom 18 type 1 force = -0.00088672 0.00050898 -36.07524412 atom 19 type 1 force = -0.00487909 0.00280673 36.06781072 atom 20 type 1 force = -0.00000534 -0.00562961 36.06780687 atom 21 type 1 force = -0.00099654 -0.00057283 36.07494955 atom 22 type 1 force = -0.00000576 0.00114127 36.07494423 atom 23 type 1 force = -0.00385999 -0.00222619 36.07347552 atom 24 type 1 force = 0.00099398 -0.00057252 36.07494471 atom 25 type 1 force = 0.00488492 0.00281097 36.06780496 atom 26 type 1 force = 0.00386589 -0.00222121 36.07347308 atom 27 type 1 force = 0.00000080 0.00446338 36.07347586 atom 28 type 1 force = 0.01636291 0.02694891 108.26423612 atom 29 type 1 force = 0.03151565 0.00069806 108.26423315 atom 30 type 1 force = 0.00000578 -0.00000249 108.29365752 atom 31 type 1 force = -0.01635834 0.02694474 108.26423695 atom 32 type 1 force = -0.00000303 -0.00000191 108.20062557 atom 33 type 1 force = 0.01515036 -0.02764228 108.26423514 atom 34 type 1 force = -0.00000360 0.00000380 108.29601403 atom 35 type 1 force = -0.03151230 0.00069291 108.26423293 atom 36 type 1 force = -0.01515609 -0.02764213 108.26423147 atom 37 type 2 force = -0.00011043 0.00006467 0.00278120 atom 38 type 3 force = -1.76433497 -1.01867221 0.21860980 atom 39 type 3 force = 1.76438890 -1.01867096 0.21857291 atom 40 type 3 force = 0.00002891 2.03729471 0.21861005 atom 41 type 3 force = -0.00000256 0.00000150 -0.65886635 The core correction contribution to forces atom 1 type 1 force = 0.00000051 0.00000090 -0.01072945 atom 2 type 1 force = 0.00000104 -0.00000001 -0.01072935 atom 3 type 1 force = -0.00000002 -0.00000001 -0.01072531 atom 4 type 1 force = -0.00000050 0.00000089 -0.01072937 atom 5 type 1 force = 0.00000001 0.00000002 -0.01075117 atom 6 type 1 force = 0.00000053 -0.00000088 -0.01072943 atom 7 type 1 force = -0.00000001 0.00000001 -0.01072384 atom 8 type 1 force = -0.00000103 -0.00000001 -0.01072944 atom 9 type 1 force = -0.00000052 -0.00000091 -0.01072942 atom 10 type 1 force = 0.00000000 -0.00000248 0.00384514 atom 11 type 1 force = -0.00000216 0.00000124 0.00384517 atom 12 type 1 force = -0.00000065 -0.00000038 0.00384644 atom 13 type 1 force = 0.00000192 -0.00000111 0.00384738 atom 14 type 1 force = 0.00000215 0.00000125 0.00384516 atom 15 type 1 force = 0.00000001 0.00000221 0.00384738 atom 16 type 1 force = -0.00000192 -0.00000110 0.00384739 atom 17 type 1 force = 0.00000000 0.00000075 0.00384645 atom 18 type 1 force = 0.00000064 -0.00000039 0.00384645 atom 19 type 1 force = -0.00000005 0.00000003 -0.00384275 atom 20 type 1 force = 0.00000001 -0.00000006 -0.00384274 atom 21 type 1 force = -0.00000069 -0.00000040 -0.00384680 atom 22 type 1 force = -0.00000000 0.00000080 -0.00384681 atom 23 type 1 force = -0.00000044 -0.00000026 -0.00384609 atom 24 type 1 force = 0.00000070 -0.00000041 -0.00384680 atom 25 type 1 force = 0.00000005 0.00000003 -0.00384276 atom 26 type 1 force = 0.00000044 -0.00000024 -0.00384610 atom 27 type 1 force = 0.00000001 0.00000050 -0.00384610 atom 28 type 1 force = 0.00000036 -0.00000010 0.01073365 atom 29 type 1 force = 0.00000009 0.00000036 0.01073366 atom 30 type 1 force = -0.00000000 -0.00000002 0.01074506 atom 31 type 1 force = -0.00000036 -0.00000012 0.01073357 atom 32 type 1 force = -0.00000001 -0.00000000 0.01072958 atom 33 type 1 force = -0.00000029 -0.00000026 0.01073364 atom 34 type 1 force = -0.00000002 0.00000000 0.01073552 atom 35 type 1 force = -0.00000007 0.00000037 0.01073357 atom 36 type 1 force = 0.00000028 -0.00000027 0.01073364 atom 37 type 2 force = -0.00000094 0.00000055 -0.00008314 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 = -0.00000956 0.00000166 0.00008054 atom 2 type 1 force = -0.00000239 -0.00000652 0.00007845 atom 3 type 1 force = 0.00000240 -0.00000061 0.00008797 atom 4 type 1 force = 0.00000671 -0.00000257 0.00008657 atom 5 type 1 force = -0.00000421 0.00000100 0.00008496 atom 6 type 1 force = 0.00000199 0.00000394 0.00008167 atom 7 type 1 force = 0.00000317 0.00000048 0.00007124 atom 8 type 1 force = 0.00000633 -0.00000566 0.00008108 atom 9 type 1 force = -0.00000408 0.00000804 0.00007979 atom 10 type 1 force = -0.00000489 0.00000364 0.00001887 atom 11 type 1 force = 0.00000082 -0.00000244 0.00001837 atom 12 type 1 force = 0.00000969 0.00000189 0.00002348 atom 13 type 1 force = 0.00001647 -0.00000422 0.00001810 atom 14 type 1 force = -0.00000141 0.00000611 0.00001089 atom 15 type 1 force = 0.00000714 0.00001085 0.00001513 atom 16 type 1 force = -0.00001154 -0.00000655 0.00001950 atom 17 type 1 force = 0.00000070 -0.00001281 0.00001988 atom 18 type 1 force = -0.00001696 0.00000350 0.00001663 atom 19 type 1 force = 0.00000376 0.00000541 -0.00004241 atom 20 type 1 force = 0.00000583 0.00000502 -0.00003775 atom 21 type 1 force = 0.00001334 0.00000281 -0.00003878 atom 22 type 1 force = -0.00000049 -0.00000925 -0.00003307 atom 23 type 1 force = -0.00000848 0.00000012 -0.00004201 atom 24 type 1 force = -0.00000841 -0.00000059 -0.00003144 atom 25 type 1 force = -0.00000358 -0.00000058 -0.00003719 atom 26 type 1 force = 0.00000285 -0.00000284 -0.00004362 atom 27 type 1 force = -0.00000494 0.00000017 -0.00004684 atom 28 type 1 force = -0.00000098 -0.00000209 -0.00008251 atom 29 type 1 force = -0.00000175 -0.00000083 -0.00008630 atom 30 type 1 force = -0.00000169 0.00000069 -0.00008587 atom 31 type 1 force = 0.00000260 0.00000152 -0.00008414 atom 32 type 1 force = 0.00000375 0.00000152 -0.00007995 atom 33 type 1 force = 0.00000303 0.00000220 -0.00008151 atom 34 type 1 force = -0.00000118 -0.00000143 -0.00008039 atom 35 type 1 force = -0.00000230 -0.00000114 -0.00008125 atom 36 type 1 force = -0.00000142 -0.00000059 -0.00007718 atom 37 type 2 force = -0.00000003 0.00000004 0.00000010 atom 38 type 3 force = -0.00000651 -0.00000374 -0.00000312 atom 39 type 3 force = 0.00000650 -0.00000375 -0.00000312 atom 40 type 3 force = 0.00000000 0.00000751 -0.00000311 atom 41 type 3 force = -0.00000001 0.00000000 0.00001041 Total force = 0.035997 Total SCF correction = 0.000374 Writing output data file CH4_metal.save init_run : 26.62s CPU 26.81s WALL ( 1 calls) electrons : 1857.72s CPU 1892.43s WALL ( 1 calls) forces : 10.64s CPU 10.69s WALL ( 1 calls) Called by init_run: wfcinit : 20.64s CPU 20.72s WALL ( 1 calls) wfcinit:atom : 0.16s CPU 0.16s WALL ( 20 calls) wfcinit:wfcr : 19.65s CPU 19.72s WALL ( 20 calls) potinit : 2.59s CPU 2.61s WALL ( 1 calls) Called by electrons: c_bands : 1546.31s CPU 1576.92s WALL ( 40 calls) sum_band : 214.26s CPU 216.22s WALL ( 40 calls) v_of_rho : 11.16s CPU 11.17s WALL ( 41 calls) v_h : 0.19s CPU 0.19s WALL ( 41 calls) v_xc : 11.24s CPU 11.25s WALL ( 42 calls) newd : 10.16s CPU 11.14s WALL ( 41 calls) PAW_pot : 51.12s CPU 51.10s WALL ( 41 calls) mix_rho : 25.76s CPU 25.81s WALL ( 40 calls) Called by c_bands: init_us_2 : 14.61s CPU 14.62s WALL ( 1640 calls) cegterg : 1438.26s CPU 1462.76s WALL ( 800 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.55s WALL ( 800 calls) addusdens : 19.81s CPU 21.08s WALL ( 40 calls) Called by *egterg: h_psi : 725.04s CPU 729.87s WALL ( 2784 calls) s_psi : 138.33s CPU 138.25s WALL ( 2784 calls) g_psi : 5.59s CPU 5.59s WALL ( 1964 calls) cdiaghg : 294.18s CPU 294.31s WALL ( 2764 calls) cegterg:over : 104.30s CPU 104.26s WALL ( 1964 calls) cegterg:upda : 75.21s CPU 76.07s WALL ( 1964 calls) cegterg:last : 46.50s CPU 47.03s WALL ( 800 calls) cdiaghg:chol : 12.79s CPU 12.87s WALL ( 2764 calls) cdiaghg:inve : 4.14s CPU 4.14s WALL ( 2764 calls) cdiaghg:para : 53.33s CPU 53.39s WALL ( 5528 calls) Called by h_psi: h_psi:pot : 717.14s CPU 721.96s WALL ( 2784 calls) h_psi:calbec : 144.51s CPU 144.44s WALL ( 2784 calls) vloc_psi : 429.21s CPU 432.83s WALL ( 2784 calls) add_vuspsi : 143.41s CPU 144.67s WALL ( 2784 calls) General routines calbec : 217.54s CPU 217.45s WALL ( 3664 calls) fft : 5.42s CPU 5.45s WALL ( 1280 calls) ffts : 11.36s CPU 11.65s WALL ( 11127 calls) fftw : 455.92s CPU 459.61s WALL ( 911346 calls) interpolate : 0.89s CPU 1.15s WALL ( 162 calls) davcio : 0.03s CPU 2.05s WALL ( 20 calls) Parallel routines fft_scatter : 222.22s CPU 225.16s WALL ( 923753 calls) PAW routines PAW_pot : 51.12s CPU 51.10s WALL ( 41 calls) PWSCF : 31m36.39s CPU 32m19.87s WALL This run was terminated on: 11:44:18 21Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=