Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8: 5: 6 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 64 37 10 4471 1968 289 Max 65 38 11 4481 1992 296 Sum 4663 2705 759 322247 142465 20987 bravais-lattice index = 14 lattice parameter (alat) = 12.2320 a.u. unit-cell volume = 3272.0127 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.232007 celldm(2)= 1.210369 celldm(3)= 1.849523 celldm(4)= 0.601826 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) = ( 0.000000 1.210369 0.000000 ) a(3) = ( 0.000000 1.113090 1.477079 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.826194 -0.622599 ) b(3) = ( 0.000000 0.000000 0.677012 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Y 11.00 88.90590 Y( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2256706), wk = 0.0333333 k( 3) = ( 0.0000000 0.1652388 -0.1245199), wk = 0.0333333 k( 4) = ( 0.0000000 0.1652388 0.1011507), wk = 0.0333333 k( 5) = ( 0.0000000 0.1652388 -0.3501904), wk = 0.0333333 k( 6) = ( 0.0000000 0.3304776 -0.2490397), wk = 0.0333333 k( 7) = ( 0.0000000 0.3304776 -0.0233692), wk = 0.0333333 k( 8) = ( 0.0000000 0.3304776 -0.4747103), wk = 0.0333333 k( 9) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 -0.0000000 0.2256706), wk = 0.0333333 k( 11) = ( 0.2500000 0.1652388 -0.1245199), wk = 0.0333333 k( 12) = ( 0.2500000 0.1652388 0.1011507), wk = 0.0333333 k( 13) = ( 0.2500000 0.1652388 -0.3501904), wk = 0.0333333 k( 14) = ( 0.2500000 0.3304776 -0.2490397), wk = 0.0333333 k( 15) = ( 0.2500000 0.3304776 -0.0233692), wk = 0.0333333 k( 16) = ( 0.2500000 0.3304776 -0.4747103), wk = 0.0333333 k( 17) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.2256706), wk = 0.0333333 k( 19) = ( -0.5000000 0.1652388 -0.1245199), wk = 0.0333333 k( 20) = ( -0.5000000 0.1652388 0.1011507), wk = 0.0333333 k( 21) = ( -0.5000000 0.1652388 -0.3501904), wk = 0.0333333 k( 22) = ( -0.5000000 0.3304776 -0.2490397), wk = 0.0333333 k( 23) = ( -0.5000000 0.3304776 -0.0233692), wk = 0.0333333 k( 24) = ( -0.5000000 0.3304776 -0.4747103), wk = 0.0333333 k( 25) = ( 0.2500000 -0.0000000 -0.2256706), wk = 0.0333333 k( 26) = ( 0.2500000 -0.1652388 0.1245199), wk = 0.0333333 k( 27) = ( 0.2500000 -0.1652388 -0.1011507), wk = 0.0333333 k( 28) = ( 0.2500000 -0.1652388 0.3501904), wk = 0.0333333 k( 29) = ( 0.2500000 -0.3304776 0.2490397), wk = 0.0333333 k( 30) = ( 0.2500000 -0.3304776 0.0233692), wk = 0.0333333 k( 31) = ( 0.2500000 -0.3304776 0.4747103), wk = 0.0333333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0333333 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0333333 k( 9) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0333333 k( 10) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0333333 k( 11) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0333333 k( 12) = ( 0.2500000 0.2000000 0.3333333), wk = 0.0333333 k( 13) = ( 0.2500000 0.2000000 -0.3333333), wk = 0.0333333 k( 14) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0333333 k( 15) = ( 0.2500000 0.4000000 0.3333333), wk = 0.0333333 k( 16) = ( 0.2500000 0.4000000 -0.3333333), wk = 0.0333333 k( 17) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0333333 k( 19) = ( -0.5000000 0.2000000 0.0000000), wk = 0.0333333 k( 20) = ( -0.5000000 0.2000000 0.3333333), wk = 0.0333333 k( 21) = ( -0.5000000 0.2000000 -0.3333333), wk = 0.0333333 k( 22) = ( -0.5000000 0.4000000 0.0000000), wk = 0.0333333 k( 23) = ( -0.5000000 0.4000000 0.3333333), wk = 0.0333333 k( 24) = ( -0.5000000 0.4000000 -0.3333333), wk = 0.0333333 k( 25) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0333333 k( 26) = ( 0.2500000 -0.2000000 -0.0000000), wk = 0.0333333 k( 27) = ( 0.2500000 -0.2000000 -0.3333333), wk = 0.0333333 k( 28) = ( 0.2500000 -0.2000000 0.3333333), wk = 0.0333333 k( 29) = ( 0.2500000 -0.4000000 -0.0000000), wk = 0.0333333 k( 30) = ( 0.2500000 -0.4000000 -0.3333333), wk = 0.0333333 k( 31) = ( 0.2500000 -0.4000000 0.3333333), wk = 0.0333333 Dense grid: 322247 G-vectors FFT dimensions: ( 72, 90, 135) Smooth grid: 142465 G-vectors FFT dimensions: ( 54, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 514, 164) NL pseudopotentials 1.73 Mb ( 257, 440) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 4472) G-vector shells 0.03 Mb ( 4421) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.15 Mb ( 514, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.20 Mb ( 440, 2, 164) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.99181, renormalised to 136.00000 Starting wfc are 196 randomized atomic wfcs total cpu time spent up to now is 15.7 secs per-process dynamical memory: 97.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 43.1 secs total energy = -740.23494510 Ry Harris-Foulkes estimate = -760.99493850 Ry estimated scf accuracy < 24.83475395 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 total cpu time spent up to now is 113.9 secs total energy = -729.35373358 Ry Harris-Foulkes estimate = -812.02872697 Ry estimated scf accuracy < 320.90237342 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 176.6 secs total energy = -760.91516748 Ry Harris-Foulkes estimate = -763.65844728 Ry estimated scf accuracy < 19.36222462 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 203.2 secs total energy = -761.25705396 Ry Harris-Foulkes estimate = -763.52451635 Ry estimated scf accuracy < 24.18908850 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 229.7 secs total energy = -761.41020554 Ry Harris-Foulkes estimate = -762.09052589 Ry estimated scf accuracy < 24.82320974 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.7 total cpu time spent up to now is 257.2 secs total energy = -761.61168202 Ry Harris-Foulkes estimate = -761.67907641 Ry estimated scf accuracy < 9.48480328 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-03, avg # of iterations = 2.0 total cpu time spent up to now is 286.2 secs total energy = -761.59881690 Ry Harris-Foulkes estimate = -761.64878605 Ry estimated scf accuracy < 8.85570431 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-03, avg # of iterations = 1.7 total cpu time spent up to now is 314.4 secs total energy = -761.42041623 Ry Harris-Foulkes estimate = -761.66540498 Ry estimated scf accuracy < 10.55773461 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-03, avg # of iterations = 1.3 total cpu time spent up to now is 342.1 secs total energy = -761.42382654 Ry Harris-Foulkes estimate = -761.48505077 Ry estimated scf accuracy < 7.93880903 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-03, avg # of iterations = 1.1 total cpu time spent up to now is 370.5 secs total energy = -759.32903768 Ry Harris-Foulkes estimate = -761.46573715 Ry estimated scf accuracy < 7.90066492 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-03, avg # of iterations = 1.7 total cpu time spent up to now is 398.8 secs total energy = -759.56750784 Ry Harris-Foulkes estimate = -761.90136059 Ry estimated scf accuracy < 21.13564800 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-03, avg # of iterations = 1.2 total cpu time spent up to now is 426.8 secs total energy = -759.89244742 Ry Harris-Foulkes estimate = -764.40631056 Ry estimated scf accuracy < 25.27287852 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.81E-03, avg # of iterations = 1.7 total cpu time spent up to now is 455.4 secs total energy = -760.10217708 Ry Harris-Foulkes estimate = -760.63826746 Ry estimated scf accuracy < 5.46915518 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 482.6 secs total energy = -760.31453005 Ry Harris-Foulkes estimate = -760.35721300 Ry estimated scf accuracy < 2.00107949 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-03, avg # of iterations = 1.0 total cpu time spent up to now is 509.7 secs total energy = -760.12749973 Ry Harris-Foulkes estimate = -760.34713549 Ry estimated scf accuracy < 0.71991561 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 4.1 total cpu time spent up to now is 553.7 secs total energy = -759.10511014 Ry Harris-Foulkes estimate = -761.04670928 Ry estimated scf accuracy < 24.17450141 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 582.8 secs total energy = -760.02022160 Ry Harris-Foulkes estimate = -760.54455032 Ry estimated scf accuracy < 9.06961902 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 610.1 secs total energy = -759.98044822 Ry Harris-Foulkes estimate = -760.88593657 Ry estimated scf accuracy < 22.03012077 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 637.4 secs total energy = -760.01953671 Ry Harris-Foulkes estimate = -760.56944650 Ry estimated scf accuracy < 11.33772119 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.7 total cpu time spent up to now is 666.0 secs total energy = -759.64993436 Ry Harris-Foulkes estimate = -761.18893521 Ry estimated scf accuracy < 30.66621987 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 693.7 secs total energy = -759.80699799 Ry Harris-Foulkes estimate = -761.34730543 Ry estimated scf accuracy < 26.43594650 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.7 total cpu time spent up to now is 723.4 secs total energy = -759.99923286 Ry Harris-Foulkes estimate = -760.43336247 Ry estimated scf accuracy < 4.44902471 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 2.0 total cpu time spent up to now is 752.2 secs total energy = -760.01330958 Ry Harris-Foulkes estimate = -760.79996073 Ry estimated scf accuracy < 14.91502902 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 780.2 secs total energy = -760.23479839 Ry Harris-Foulkes estimate = -760.31571134 Ry estimated scf accuracy < 1.06950319 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 807.9 secs total energy = -760.22701867 Ry Harris-Foulkes estimate = -760.34665309 Ry estimated scf accuracy < 1.51583719 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 834.9 secs total energy = -759.92327920 Ry Harris-Foulkes estimate = -760.55029022 Ry estimated scf accuracy < 9.67576225 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 863.5 secs total energy = -760.23671745 Ry Harris-Foulkes estimate = -760.31997206 Ry estimated scf accuracy < 1.93027403 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 890.7 secs total energy = -760.23597855 Ry Harris-Foulkes estimate = -760.31147332 Ry estimated scf accuracy < 1.69872774 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 918.2 secs total energy = -759.97436651 Ry Harris-Foulkes estimate = -760.87181856 Ry estimated scf accuracy < 17.72484738 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 945.4 secs total energy = -760.15503149 Ry Harris-Foulkes estimate = -760.42394469 Ry estimated scf accuracy < 7.54170712 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 973.1 secs total energy = -760.22004702 Ry Harris-Foulkes estimate = -760.32743197 Ry estimated scf accuracy < 2.36246816 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1001.7 secs total energy = -760.08426328 Ry Harris-Foulkes estimate = -760.47435468 Ry estimated scf accuracy < 7.74857995 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1028.2 secs total energy = -760.27231262 Ry Harris-Foulkes estimate = -760.29964751 Ry estimated scf accuracy < 0.62123732 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1055.2 secs total energy = -760.27823881 Ry Harris-Foulkes estimate = -760.29738280 Ry estimated scf accuracy < 0.28405000 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-04, avg # of iterations = 1.0 total cpu time spent up to now is 1083.6 secs total energy = -760.28577917 Ry Harris-Foulkes estimate = -760.28916120 Ry estimated scf accuracy < 0.01593354 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1110.4 secs total energy = -760.28090923 Ry Harris-Foulkes estimate = -760.29404430 Ry estimated scf accuracy < 0.15218003 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1138.2 secs total energy = -760.28614189 Ry Harris-Foulkes estimate = -760.28896257 Ry estimated scf accuracy < 0.01667296 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1166.7 secs total energy = -760.27082845 Ry Harris-Foulkes estimate = -760.30746016 Ry estimated scf accuracy < 1.40307561 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-05, avg # of iterations = 1.0 total cpu time spent up to now is 1193.5 secs total energy = -760.28855384 Ry Harris-Foulkes estimate = -760.28857231 Ry estimated scf accuracy < 0.00031780 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.2 total cpu time spent up to now is 1232.1 secs total energy = -760.28852524 Ry Harris-Foulkes estimate = -760.28868059 Ry estimated scf accuracy < 0.00335868 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1259.6 secs total energy = -760.28834372 Ry Harris-Foulkes estimate = -760.28877177 Ry estimated scf accuracy < 0.00957901 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1290.5 secs total energy = -760.28806218 Ry Harris-Foulkes estimate = -760.28918156 Ry estimated scf accuracy < 0.02520883 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 1320.0 secs total energy = -760.28830570 Ry Harris-Foulkes estimate = -760.28891870 Ry estimated scf accuracy < 0.01508561 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1346.9 secs total energy = -760.28852773 Ry Harris-Foulkes estimate = -760.28871244 Ry estimated scf accuracy < 0.00342062 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1374.6 secs total energy = -760.28861244 Ry Harris-Foulkes estimate = -760.28863218 Ry estimated scf accuracy < 0.00027960 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1402.8 secs total energy = -760.28857298 Ry Harris-Foulkes estimate = -760.28867340 Ry estimated scf accuracy < 0.00165478 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1430.1 secs total energy = -760.28861803 Ry Harris-Foulkes estimate = -760.28863132 Ry estimated scf accuracy < 0.00020362 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.0 total cpu time spent up to now is 1458.1 secs total energy = -760.28862074 Ry Harris-Foulkes estimate = -760.28862744 Ry estimated scf accuracy < 0.00004764 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1484.7 secs total energy = -760.28859846 Ry Harris-Foulkes estimate = -760.28865502 Ry estimated scf accuracy < 0.00220958 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-08, avg # of iterations = 1.0 total cpu time spent up to now is 1513.7 secs total energy = -760.28862569 Ry Harris-Foulkes estimate = -760.28862656 Ry estimated scf accuracy < 0.00001225 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1541.1 secs total energy = -760.28862407 Ry Harris-Foulkes estimate = -760.28862856 Ry estimated scf accuracy < 0.00013327 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1568.3 secs total energy = -760.28862467 Ry Harris-Foulkes estimate = -760.28862808 Ry estimated scf accuracy < 0.00007977 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1596.5 secs total energy = -760.28862284 Ry Harris-Foulkes estimate = -760.28862957 Ry estimated scf accuracy < 0.00014986 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1623.5 secs total energy = -760.28862150 Ry Harris-Foulkes estimate = -760.28863133 Ry estimated scf accuracy < 0.00020374 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1650.2 secs total energy = -760.28862497 Ry Harris-Foulkes estimate = -760.28862814 Ry estimated scf accuracy < 0.00006685 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1678.8 secs total energy = -760.28862627 Ry Harris-Foulkes estimate = -760.28862661 Ry estimated scf accuracy < 0.00000365 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1706.1 secs total energy = -760.28862630 Ry Harris-Foulkes estimate = -760.28862664 Ry estimated scf accuracy < 0.00000556 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1734.1 secs total energy = -760.28862634 Ry Harris-Foulkes estimate = -760.28862669 Ry estimated scf accuracy < 0.00000472 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1761.0 secs total energy = -760.28862646 Ry Harris-Foulkes estimate = -760.28862655 Ry estimated scf accuracy < 0.00000218 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1788.1 secs total energy = -760.28862650 Ry Harris-Foulkes estimate = -760.28862654 Ry estimated scf accuracy < 0.00000080 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1816.3 secs total energy = -760.28862637 Ry Harris-Foulkes estimate = -760.28862667 Ry estimated scf accuracy < 0.00000932 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1842.9 secs total energy = -760.28862637 Ry Harris-Foulkes estimate = -760.28862669 Ry estimated scf accuracy < 0.00000899 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1871.3 secs total energy = -760.28862650 Ry Harris-Foulkes estimate = -760.28862655 Ry estimated scf accuracy < 0.00000103 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1898.4 secs total energy = -760.28862649 Ry Harris-Foulkes estimate = -760.28862655 Ry estimated scf accuracy < 0.00000127 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1924.9 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000029 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-10, avg # of iterations = 1.0 total cpu time spent up to now is 1953.8 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000011 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 1.0 total cpu time spent up to now is 1981.3 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000027 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2008.2 secs total energy = -760.28862651 Ry Harris-Foulkes estimate = -760.28862654 Ry estimated scf accuracy < 0.00000030 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2035.5 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000059 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-11, avg # of iterations = 1.0 total cpu time spent up to now is 2062.8 secs total energy = -760.28862653 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000001 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2091.9 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000021 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2118.4 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000034 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2145.4 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000007 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2173.6 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000020 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2200.8 secs total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 0.00000015 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-12, avg # of iterations = 1.0 total cpu time spent up to now is 2228.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17793 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9575 -21.9575 -21.9566 -21.9566 -20.6572 -20.6572 -20.6553 -20.6553 -20.6180 -20.6180 -20.6158 -20.6158 -17.1922 -17.1922 -17.1272 -17.1272 -16.8246 -16.8246 -16.7847 -16.7847 -16.7745 -16.7745 -16.7575 -16.7575 -16.6864 -16.6864 -16.6547 -16.6547 -16.6264 -16.6264 -16.5984 -16.5984 -16.5028 -16.5028 -16.4859 -16.4859 -14.3995 -14.3995 -14.3813 -14.3813 -14.3530 -14.3530 -14.3366 -14.3366 -14.1798 -14.1798 -14.1769 -14.1769 -3.5100 -3.5100 -3.4430 -3.4430 -3.4269 -3.4269 -3.3437 -3.3437 -3.3346 -3.3346 -3.1890 -3.1890 -3.1542 -3.1542 -3.0444 -3.0444 -3.0191 -3.0191 -3.0004 -3.0004 -2.9089 -2.9089 -2.8769 -2.8769 -2.7677 -2.7677 -2.7261 -2.7261 -2.6444 -2.6444 -2.5348 -2.5348 -2.5149 -2.5149 -2.4489 -2.4489 -2.4271 -2.4271 -2.4141 -2.4141 -2.3414 -2.3414 -2.2588 -2.2588 -2.2287 -2.2287 -2.2177 -2.2177 -2.1696 -2.1696 -2.1106 -2.1106 -2.0087 -2.0087 -1.9632 -1.9632 -1.9351 -1.9351 -1.9199 -1.9199 -1.8317 -1.8317 -1.8110 -1.8110 -1.7917 -1.7917 -1.7485 -1.7485 -1.6945 -1.6945 -1.6900 -1.6900 -1.6618 -1.6618 -1.5572 -1.5572 -1.5168 -1.5168 -1.5125 -1.5125 -1.4323 -1.4323 -1.3912 -1.3912 -1.3245 -1.3245 -1.3097 -1.3097 -1.2978 -1.2978 -1.2822 -1.2822 -1.2428 -1.2428 -1.2245 -1.2245 -1.2024 -1.2024 -1.1763 -1.1763 -1.1476 -1.1476 -1.1366 -1.1366 -1.0375 -1.0375 -0.9499 -0.9499 5.3558 5.3558 5.3982 5.3982 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 0.9998 0.9998 0.9997 0.9997 0.9006 0.9006 0.3051 0.3051 0.0033 0.0033 0.0011 0.0011 0.0005 0.0005 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2257 ( 17777 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9573 -21.9573 -21.9568 -21.9568 -20.6567 -20.6567 -20.6558 -20.6558 -20.6175 -20.6175 -20.6164 -20.6164 -17.1767 -17.1767 -17.1443 -17.1443 -16.8125 -16.8125 -16.7888 -16.7888 -16.7771 -16.7771 -16.7656 -16.7656 -16.6773 -16.6773 -16.6618 -16.6618 -16.6184 -16.6184 -16.6047 -16.6047 -16.4984 -16.4984 -16.4900 -16.4900 -14.3954 -14.3954 -14.3863 -14.3863 -14.3491 -14.3491 -14.3409 -14.3409 -14.1781 -14.1781 -14.1766 -14.1766 -3.4700 -3.4700 -3.4457 -3.4457 -3.4074 -3.4074 -3.3584 -3.3584 -3.3484 -3.3484 -3.2257 -3.2257 -3.2076 -3.2076 -3.1508 -3.1508 -3.0894 -3.0894 -2.9746 -2.9746 -2.9362 -2.9362 -2.7651 -2.7651 -2.7344 -2.7344 -2.7255 -2.7255 -2.6218 -2.6218 -2.5883 -2.5883 -2.4970 -2.4970 -2.4722 -2.4722 -2.3689 -2.3689 -2.3525 -2.3525 -2.2980 -2.2980 -2.2665 -2.2665 -2.1719 -2.1719 -2.1525 -2.1525 -2.1003 -2.1003 -2.0714 -2.0714 -2.0461 -2.0461 -1.9634 -1.9634 -1.9252 -1.9252 -1.8999 -1.8999 -1.8748 -1.8748 -1.8265 -1.8265 -1.7876 -1.7876 -1.7180 -1.7180 -1.7026 -1.7026 -1.6860 -1.6860 -1.6578 -1.6578 -1.5490 -1.5490 -1.5450 -1.5450 -1.4957 -1.4957 -1.4773 -1.4773 -1.4412 -1.4412 -1.4040 -1.4040 -1.3722 -1.3722 -1.3693 -1.3693 -1.2819 -1.2819 -1.2684 -1.2684 -1.2298 -1.2298 -1.1637 -1.1637 -1.1580 -1.1580 -1.1276 -1.1276 -1.1096 -1.1096 -1.0166 -1.0166 -0.9753 -0.9753 5.3672 5.3672 5.3882 5.3882 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 0.9990 0.9990 0.9960 0.9960 0.9457 0.9457 0.5310 0.5310 0.0984 0.0984 0.0811 0.0811 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 = 0.0000 0.1652-0.1245 ( 17800 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9568 -21.9568 -20.6572 -20.6572 -20.6558 -20.6558 -20.6176 -20.6176 -20.6162 -20.6162 -17.1773 -17.1773 -17.1315 -17.1315 -16.8245 -16.8245 -16.7808 -16.7808 -16.7735 -16.7735 -16.7637 -16.7637 -16.6794 -16.6794 -16.6613 -16.6613 -16.6215 -16.6215 -16.5965 -16.5965 -16.5106 -16.5106 -16.4969 -16.4969 -14.3963 -14.3963 -14.3845 -14.3845 -14.3491 -14.3491 -14.3404 -14.3404 -14.1790 -14.1790 -14.1760 -14.1760 -3.4953 -3.4953 -3.4503 -3.4503 -3.4397 -3.4397 -3.3288 -3.3288 -3.2971 -3.2971 -3.2249 -3.2249 -3.2040 -3.2040 -3.1237 -3.1237 -3.0743 -3.0743 -2.9123 -2.9123 -2.8872 -2.8872 -2.7727 -2.7727 -2.7628 -2.7628 -2.6543 -2.6543 -2.6337 -2.6337 -2.5957 -2.5957 -2.5104 -2.5104 -2.4427 -2.4427 -2.3882 -2.3882 -2.3574 -2.3574 -2.3364 -2.3364 -2.2983 -2.2983 -2.2910 -2.2910 -2.2303 -2.2303 -2.1884 -2.1884 -2.1282 -2.1282 -2.0678 -2.0678 -1.9654 -1.9654 -1.9384 -1.9384 -1.8731 -1.8731 -1.8337 -1.8337 -1.7996 -1.7996 -1.7857 -1.7857 -1.7419 -1.7419 -1.7213 -1.7213 -1.6493 -1.6493 -1.5848 -1.5848 -1.5529 -1.5529 -1.5396 -1.5396 -1.4761 -1.4761 -1.4489 -1.4489 -1.4172 -1.4172 -1.3760 -1.3760 -1.3647 -1.3647 -1.3073 -1.3073 -1.2957 -1.2957 -1.2562 -1.2562 -1.1951 -1.1951 -1.1871 -1.1871 -1.1653 -1.1653 -1.1224 -1.1224 -1.1148 -1.1148 -1.0553 -1.0553 -1.0113 -1.0113 5.3592 5.3592 5.4003 5.4003 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 0.9956 0.9956 0.9682 0.9682 0.7491 0.7491 0.1257 0.1257 0.0592 0.0592 0.0009 0.0009 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1652 0.1012 ( 17804 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9568 -21.9568 -20.6571 -20.6571 -20.6558 -20.6558 -20.6177 -20.6177 -20.6161 -20.6161 -17.1782 -17.1782 -17.1311 -17.1311 -16.8148 -16.8148 -16.7928 -16.7928 -16.7760 -16.7760 -16.7576 -16.7576 -16.6841 -16.6841 -16.6594 -16.6594 -16.6156 -16.6156 -16.6014 -16.6014 -16.5104 -16.5104 -16.4958 -16.4958 -14.3969 -14.3969 -14.3834 -14.3834 -14.3516 -14.3516 -14.3381 -14.3381 -14.1784 -14.1784 -14.1770 -14.1770 -3.4738 -3.4738 -3.4471 -3.4471 -3.4141 -3.4141 -3.3399 -3.3399 -3.3314 -3.3314 -3.1892 -3.1892 -3.1491 -3.1491 -3.0929 -3.0929 -3.0171 -3.0171 -2.9864 -2.9864 -2.9698 -2.9698 -2.7998 -2.7998 -2.7614 -2.7614 -2.7423 -2.7423 -2.6441 -2.6441 -2.6069 -2.6069 -2.5230 -2.5230 -2.4800 -2.4800 -2.4274 -2.4274 -2.4109 -2.4109 -2.2932 -2.2932 -2.2375 -2.2375 -2.2319 -2.2319 -2.2079 -2.2079 -2.1680 -2.1680 -2.1220 -2.1220 -2.0652 -2.0652 -1.9647 -1.9647 -1.9337 -1.9337 -1.8553 -1.8553 -1.8445 -1.8445 -1.8033 -1.8033 -1.7374 -1.7374 -1.6937 -1.6937 -1.6731 -1.6731 -1.6595 -1.6595 -1.6468 -1.6468 -1.5646 -1.5646 -1.5042 -1.5042 -1.4883 -1.4883 -1.4351 -1.4351 -1.4265 -1.4265 -1.3906 -1.3906 -1.3537 -1.3537 -1.2992 -1.2992 -1.2856 -1.2856 -1.2436 -1.2436 -1.2302 -1.2302 -1.1851 -1.1851 -1.1672 -1.1672 -1.1510 -1.1510 -1.1414 -1.1414 -1.0730 -1.0730 -0.9897 -0.9897 5.3691 5.3691 5.3887 5.3887 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 0.9994 0.9994 0.9982 0.9982 0.9176 0.9176 0.8554 0.8554 0.2963 0.2963 0.0272 0.0272 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-2.3706 -2.2930 -2.2930 -2.2469 -2.2469 -2.1827 -2.1827 -2.1626 -2.1626 -2.1087 -2.1087 -2.0943 -2.0943 -1.9919 -1.9919 -1.9700 -1.9700 -1.9542 -1.9542 -1.9080 -1.9080 -1.8338 -1.8338 -1.8147 -1.8147 -1.7767 -1.7767 -1.7460 -1.7460 -1.6909 -1.6909 -1.6464 -1.6464 -1.6215 -1.6215 -1.6076 -1.6076 -1.5425 -1.5425 -1.4997 -1.4997 -1.4913 -1.4913 -1.4270 -1.4270 -1.3991 -1.3991 -1.3734 -1.3734 -1.3365 -1.3365 -1.2925 -1.2925 -1.2675 -1.2675 -1.2436 -1.2436 -1.1764 -1.1764 -1.1746 -1.1746 -1.1460 -1.1460 -1.0721 -1.0721 -1.0355 -1.0355 -1.0098 -1.0098 5.3687 5.3687 5.3903 5.3903 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 0.9992 0.9992 0.9986 0.9986 0.8594 0.8594 0.4410 0.4410 0.1066 0.1066 0.0079 0.0079 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3305-0.2490 ( 17824 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9573 -21.9573 -21.9570 -21.9570 -20.6572 -20.6572 -20.6565 -20.6565 -20.6170 -20.6170 -20.6167 -20.6167 -17.1518 -17.1518 -17.1390 -17.1390 -16.8239 -16.8239 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-1.2855 -1.2631 -1.2631 -1.2325 -1.2325 -1.2107 -1.2107 -1.1943 -1.1943 -1.1655 -1.1655 -1.1068 -1.1068 -1.0879 -1.0879 -1.0396 -1.0396 5.3607 5.3607 5.4033 5.4033 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 0.9987 0.9987 0.9655 0.9655 0.7101 0.7101 0.5124 0.5124 0.0439 0.0439 0.0035 0.0035 0.0003 0.0003 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 k = 0.0000 0.3305-0.0234 ( 17810 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9573 -21.9573 -21.9570 -21.9570 -20.6571 -20.6571 -20.6565 -20.6565 -20.6172 -20.6172 -20.6165 -20.6165 -17.1567 -17.1567 -17.1347 -17.1347 -16.8161 -16.8161 -16.7953 -16.7953 -16.7663 -16.7663 -16.7639 -16.7639 -16.6756 -16.6756 -16.6679 -16.6679 -16.6084 -16.6084 -16.5978 -16.5978 -16.5229 -16.5229 -16.5149 -16.5149 -14.3922 -14.3922 -14.3868 -14.3868 -14.3468 -14.3468 -14.3430 -14.3430 -14.1779 -14.1779 -14.1764 -14.1764 -3.4454 -3.4454 -3.4311 -3.4311 -3.4093 -3.4093 -3.3387 -3.3387 -3.2514 -3.2514 -3.1982 -3.1982 -3.1855 -3.1855 -3.1281 -3.1281 -3.0998 -3.0998 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9986 0.9986 0.9889 0.9889 0.8324 0.8324 0.3765 0.3765 0.0523 0.0523 0.0139 0.0139 0.0030 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3305-0.4747 ( 17860 PWs) bands (ev): -40.7683 -40.7683 -40.7683 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-1.6525 -1.6525 -1.6118 -1.6118 -1.5530 -1.5530 -1.5009 -1.5009 -1.4561 -1.4561 -1.4319 -1.4319 -1.4196 -1.4196 -1.3884 -1.3884 -1.3480 -1.3480 -1.3223 -1.3223 -1.2556 -1.2556 -1.2487 -1.2487 -1.2182 -1.2182 -1.2097 -1.2097 -1.1955 -1.1955 -1.1653 -1.1653 -1.1218 -1.1218 -1.1084 -1.1084 -1.0456 -1.0456 5.3703 5.3703 5.3931 5.3931 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9843 0.9843 0.9440 0.9440 0.8672 0.8672 0.2883 0.2883 0.0598 0.0598 0.0110 0.0110 0.0005 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 k = 0.2500-0.0000 0.2257 ( 17802 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9573 -21.9573 -21.9570 -21.9570 -20.6568 -20.6568 -20.6561 -20.6561 -20.6178 -20.6178 -20.6170 -20.6170 -17.1644 -17.1644 -17.1411 -17.1411 -16.8164 -16.8164 -16.7913 -16.7913 -16.7783 -16.7783 -16.7644 -16.7644 -16.6783 -16.6783 -16.6629 -16.6629 -16.6207 -16.6207 -16.6050 -16.6050 -16.4961 -16.4961 -16.4899 -16.4899 -14.4035 -14.4035 -14.3950 -14.3950 -14.3475 -14.3475 -14.3367 -14.3367 -14.1788 -14.1788 -14.1764 -14.1764 -3.4911 -3.4911 -3.4161 -3.4161 -3.3386 -3.3386 -3.3185 -3.3185 -3.2716 -3.2716 -3.1912 -3.1912 -3.1160 -3.1160 -3.0307 -3.0307 -2.9984 -2.9984 -2.9553 -2.9553 -2.9051 -2.9051 -2.8575 -2.8575 -2.8101 -2.8101 -2.7350 -2.7350 -2.6599 -2.6599 -2.6157 -2.6157 -2.5410 -2.5410 -2.4699 -2.4699 -2.4159 -2.4159 -2.3844 -2.3844 -2.3433 -2.3433 -2.2912 -2.2912 -2.2163 -2.2163 -2.1903 -2.1903 -2.1751 -2.1751 -2.0908 -2.0908 -2.0345 -2.0345 -1.9943 -1.9943 -1.9510 -1.9510 -1.9158 -1.9158 -1.8704 -1.8704 -1.8016 -1.8016 -1.7888 -1.7888 -1.7781 -1.7781 -1.7397 -1.7397 -1.6742 -1.6742 -1.6240 -1.6240 -1.5713 -1.5713 -1.5284 -1.5284 -1.4810 -1.4810 -1.4472 -1.4472 -1.4208 -1.4208 -1.3730 -1.3730 -1.3475 -1.3475 -1.3271 -1.3271 -1.3114 -1.3114 -1.2490 -1.2490 -1.2322 -1.2322 -1.2086 -1.2086 -1.1950 -1.1950 -1.1371 -1.1371 -1.1042 -1.1042 -1.0333 -1.0333 -0.9921 -0.9921 5.3837 5.3837 5.3989 5.3989 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 0.9999 0.9999 0.9969 0.9969 0.9643 0.9643 0.7956 0.7956 0.1036 0.1036 0.0174 0.0174 0.0039 0.0039 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652-0.1245 ( 17807 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9570 -21.9570 -20.6571 -20.6571 -20.6561 -20.6561 -20.6179 -20.6179 -20.6168 -20.6168 -17.1635 -17.1635 -17.1306 -17.1306 -16.8287 -16.8287 -16.7822 -16.7822 -16.7753 -16.7753 -16.7626 -16.7626 -16.6802 -16.6802 -16.6635 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-1.1236 -1.1098 -1.1098 -1.0373 -1.0373 -1.0078 -1.0078 5.3742 5.3742 5.4074 5.4074 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 0.9998 0.9998 0.9985 0.9985 0.9905 0.9905 0.8273 0.8273 0.1935 0.1935 0.0104 0.0104 0.0023 0.0023 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1652 0.1012 ( 17806 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9570 -21.9570 -20.6571 -20.6571 -20.6562 -20.6562 -20.6179 -20.6179 -20.6168 -20.6168 -17.1643 -17.1643 -17.1305 -17.1305 -16.8186 -16.8186 -16.7948 -16.7948 -16.7786 -16.7786 -16.7555 -16.7555 -16.6861 -16.6861 -16.6601 -16.6601 -16.6179 -16.6179 -16.6008 -16.6008 -16.5076 -16.5076 -16.4954 -16.4954 -14.4048 -14.4048 -14.3922 -14.3922 -14.3509 -14.3509 -14.3338 -14.3338 -14.1792 -14.1792 -14.1764 -14.1764 -3.5067 -3.5067 -3.3832 -3.3832 -3.3174 -3.3174 -3.2824 -3.2824 -3.2401 -3.2401 -3.1301 -3.1301 -3.1181 -3.1181 -3.0790 -3.0790 -3.0028 -3.0028 -2.9357 -2.9357 -2.9144 -2.9144 -2.8174 -2.8174 -2.8074 -2.8074 -2.7695 -2.7695 -2.7187 -2.7187 -2.6053 -2.6053 -2.5587 -2.5587 -2.5177 -2.5177 -2.4775 -2.4775 -2.3601 -2.3601 -2.3306 -2.3306 -2.2892 -2.2892 -2.2475 -2.2475 -2.2050 -2.2050 -2.1690 -2.1690 -2.1320 -2.1320 -2.1232 -2.1232 -2.0439 -2.0439 -1.9398 -1.9398 -1.8812 -1.8812 -1.8436 -1.8436 -1.7862 -1.7862 -1.7645 -1.7645 -1.7233 -1.7233 -1.6994 -1.6994 -1.6683 -1.6683 -1.6379 -1.6379 -1.5552 -1.5552 -1.5222 -1.5222 -1.5046 -1.5046 -1.4252 -1.4252 -1.3923 -1.3923 -1.3772 -1.3772 -1.3493 -1.3493 -1.3122 -1.3122 -1.3040 -1.3040 -1.2649 -1.2649 -1.2241 -1.2241 -1.2075 -1.2075 -1.1731 -1.1731 -1.1404 -1.1404 -1.1249 -1.1249 -1.0685 -1.0685 -0.9906 -0.9906 5.3832 5.3832 5.3974 5.3974 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 0.9999 0.9999 0.9995 0.9995 0.8426 0.8426 0.3240 0.3240 0.1358 0.1358 0.0199 0.0199 0.0013 0.0013 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1652-0.3502 ( 17785 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9573 -21.9573 -21.9572 -21.9572 -20.6568 -20.6568 -20.6565 -20.6565 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-1.4405 -1.4405 -1.4034 -1.4034 -1.3906 -1.3906 -1.3718 -1.3718 -1.3523 -1.3523 -1.2935 -1.2935 -1.2693 -1.2693 -1.2319 -1.2319 -1.2038 -1.2038 -1.1726 -1.1726 -1.1355 -1.1355 -1.0828 -1.0828 -1.0579 -1.0579 -0.9910 -0.9910 5.3796 5.3796 5.4030 5.4030 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 0.9999 0.9999 0.9917 0.9917 0.9427 0.9427 0.5193 0.5193 0.2969 0.2969 0.0959 0.0959 0.0246 0.0246 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3305-0.2490 ( 17815 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9572 -21.9572 -20.6572 -20.6572 -20.6567 -20.6567 -20.6175 -20.6175 -20.6171 -20.6171 -17.1430 -17.1430 -17.1333 -17.1333 -16.8283 -16.8283 -16.7831 -16.7831 -16.7712 -16.7712 -16.7619 -16.7619 -16.6842 -16.6842 -16.6676 -16.6676 -16.6124 -16.6124 -16.5940 -16.5940 -16.5214 -16.5214 -16.5126 -16.5126 -14.3995 -14.3995 -14.3984 -14.3984 -14.3429 -14.3429 -14.3399 -14.3399 -14.1788 -14.1788 -14.1754 -14.1754 -3.4705 -3.4705 -3.4165 -3.4165 -3.3791 -3.3791 -3.3450 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0.0000 k = 0.2500 0.3305-0.0234 ( 17809 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9572 -21.9572 -20.6572 -20.6572 -20.6567 -20.6567 -20.6176 -20.6176 -20.6171 -20.6171 -17.1466 -17.1466 -17.1308 -17.1308 -16.8198 -16.8198 -16.7979 -16.7979 -16.7680 -16.7680 -16.7631 -16.7631 -16.6765 -16.6765 -16.6695 -16.6695 -16.6092 -16.6092 -16.5980 -16.5980 -16.5205 -16.5205 -16.5127 -16.5127 -14.4002 -14.4002 -14.3952 -14.3952 -14.3454 -14.3454 -14.3397 -14.3397 -14.1786 -14.1786 -14.1765 -14.1765 -3.4155 -3.4155 -3.3715 -3.3715 -3.3195 -3.3195 -3.2950 -3.2950 -3.2228 -3.2228 -3.1964 -3.1964 -3.1289 -3.1289 -3.0645 -3.0645 -3.0373 -3.0373 -3.0119 -3.0119 -2.8704 -2.8704 -2.8300 -2.8300 -2.7485 -2.7485 -2.7178 -2.7178 -2.6732 -2.6732 -2.6224 -2.6224 -2.5913 -2.5913 -2.5232 -2.5232 -2.4145 -2.4145 -2.3684 -2.3684 -2.3440 -2.3440 -2.3176 -2.3176 -2.2596 -2.2596 -2.2403 -2.2403 -2.2061 -2.2061 -2.1804 -2.1804 -2.0578 -2.0578 -1.9962 -1.9962 -1.9598 -1.9598 -1.8855 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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 0.9981 0.9981 0.9942 0.9942 0.9724 0.9724 0.8908 0.8908 0.3783 0.3783 0.1909 0.1909 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-2.5140 -2.4973 -2.4973 -2.2995 -2.2995 -2.2240 -2.2240 -2.1720 -2.1720 -2.1702 -2.1702 -2.1488 -2.1488 -2.0812 -2.0812 -2.0518 -2.0518 -1.9297 -1.9297 -1.8880 -1.8880 -1.8839 -1.8839 -1.8431 -1.8431 -1.7608 -1.7608 -1.7331 -1.7331 -1.6834 -1.6834 -1.6772 -1.6772 -1.6603 -1.6603 -1.6422 -1.6422 -1.6094 -1.6094 -1.4722 -1.4722 -1.4506 -1.4506 -1.4129 -1.4129 -1.4123 -1.4123 -1.3313 -1.3313 -1.2593 -1.2593 -1.2409 -1.2409 -1.2398 -1.2398 -1.2348 -1.2348 -1.1767 -1.1767 -1.1430 -1.1430 -1.1340 -1.1340 -1.1292 -1.1292 -1.0898 -1.0898 -0.9947 -0.9947 5.3964 5.3964 5.4053 5.4053 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 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-1.6948 -1.6948 -1.6460 -1.6460 -1.5940 -1.5940 -1.5540 -1.5540 -1.5375 -1.5375 -1.4447 -1.4447 -1.4156 -1.4156 -1.3934 -1.3934 -1.3429 -1.3429 -1.2948 -1.2948 -1.2784 -1.2784 -1.2369 -1.2369 -1.2003 -1.2003 -1.1875 -1.1875 -1.1579 -1.1579 -1.1458 -1.1458 -1.1356 -1.1356 -1.0923 -1.0923 -0.9764 -0.9764 5.3975 5.3975 5.4012 5.4012 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-2.2128 -2.1928 -2.1928 -2.1068 -2.1068 -2.0425 -2.0425 -1.9503 -1.9503 -1.9264 -1.9264 -1.8781 -1.8781 -1.8631 -1.8631 -1.8416 -1.8416 -1.7813 -1.7813 -1.7709 -1.7709 -1.6713 -1.6713 -1.6320 -1.6320 -1.5340 -1.5340 -1.5081 -1.5081 -1.4976 -1.4976 -1.4874 -1.4874 -1.4121 -1.4121 -1.3980 -1.3980 -1.3664 -1.3664 -1.3540 -1.3540 -1.3096 -1.3096 -1.2655 -1.2655 -1.2399 -1.2399 -1.2198 -1.2198 -1.1888 -1.1888 -1.0849 -1.0849 -1.0672 -1.0672 -1.0442 -1.0442 -0.9522 -0.9522 5.3784 5.3784 5.4177 5.4177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-1.1413 -1.0880 -1.0880 -0.9951 -0.9951 -0.9882 -0.9882 5.3904 5.3904 5.4019 5.4019 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 0.9999 0.9999 0.9995 0.9995 0.9984 0.9984 0.9933 0.9933 0.7323 0.7323 0.3581 0.3581 0.1127 0.1127 0.0227 0.0227 0.0010 0.0010 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 =-0.5000 0.3305-0.4747 ( 17800 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9575 -21.9575 -21.9574 -21.9574 -20.6572 -20.6572 -20.6570 -20.6570 -20.6179 -20.6179 -20.6176 -20.6176 -17.1327 -17.1327 -17.1300 -17.1300 -16.8218 -16.8218 -16.8006 -16.8006 -16.7741 -16.7741 -16.7559 -16.7559 -16.6892 -16.6892 -16.6651 -16.6651 -16.6079 -16.6079 -16.5984 -16.5984 -16.5186 -16.5186 -16.5105 -16.5105 -14.4084 -14.4084 -14.4048 -14.4048 -14.3433 -14.3433 -14.3353 -14.3353 -14.1785 -14.1785 -14.1775 -14.1775 -3.4383 -3.4383 -3.3451 -3.3451 -3.2791 -3.2791 -3.2268 -3.2268 -3.2028 -3.2028 -3.1136 -3.1136 -3.0680 -3.0680 -3.0471 -3.0471 -2.9563 -2.9563 -2.9413 -2.9413 -2.8619 -2.8619 -2.8092 -2.8092 -2.7152 -2.7152 -2.6983 -2.6983 -2.6608 -2.6608 -2.6135 -2.6135 -2.5579 -2.5579 -2.5154 -2.5154 -2.4972 -2.4972 -2.4670 -2.4670 -2.4438 -2.4438 -2.4189 -2.4189 -2.3754 -2.3754 -2.2685 -2.2685 -2.1190 -2.1190 -2.1081 -2.1081 -2.0303 -2.0303 -2.0140 -2.0140 -1.9742 -1.9742 -1.9637 -1.9637 -1.9135 -1.9135 -1.8591 -1.8591 -1.8254 -1.8254 -1.7849 -1.7849 -1.6904 -1.6904 -1.6671 -1.6671 -1.6258 -1.6258 -1.5414 -1.5414 -1.5215 -1.5215 -1.4940 -1.4940 -1.4328 -1.4328 -1.4173 -1.4173 -1.3980 -1.3980 -1.3877 -1.3877 -1.3718 -1.3718 -1.2844 -1.2844 -1.2607 -1.2607 -1.2514 -1.2514 -1.2133 -1.2133 -1.2022 -1.2022 -1.1007 -1.1007 -1.0886 -1.0886 -1.0561 -1.0561 -0.9525 -0.9525 5.3830 5.3830 5.4115 5.4115 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 0.9998 0.9998 0.9988 0.9988 0.9036 0.9036 0.7501 0.7501 0.4215 0.4215 0.2535 0.2535 0.0956 0.0956 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 k = 0.2500-0.0000-0.2257 ( 17802 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9573 -21.9573 -21.9570 -21.9570 -20.6568 -20.6568 -20.6561 -20.6561 -20.6178 -20.6178 -20.6170 -20.6170 -17.1644 -17.1644 -17.1411 -17.1411 -16.8164 -16.8164 -16.7913 -16.7913 -16.7783 -16.7783 -16.7644 -16.7644 -16.6783 -16.6783 -16.6629 -16.6629 -16.6207 -16.6207 -16.6050 -16.6050 -16.4961 -16.4961 -16.4899 -16.4899 -14.4035 -14.4035 -14.3950 -14.3950 -14.3475 -14.3475 -14.3367 -14.3367 -14.1788 -14.1788 -14.1764 -14.1764 -3.4911 -3.4911 -3.4161 -3.4161 -3.3386 -3.3386 -3.3185 -3.3185 -3.2716 -3.2716 -3.1912 -3.1912 -3.1160 -3.1160 -3.0307 -3.0307 -2.9984 -2.9984 -2.9553 -2.9553 -2.9051 -2.9051 -2.8575 -2.8575 -2.8101 -2.8101 -2.7350 -2.7350 -2.6599 -2.6599 -2.6157 -2.6157 -2.5410 -2.5410 -2.4699 -2.4699 -2.4159 -2.4159 -2.3844 -2.3844 -2.3433 -2.3433 -2.2912 -2.2912 -2.2163 -2.2163 -2.1903 -2.1903 -2.1751 -2.1751 -2.0908 -2.0908 -2.0345 -2.0345 -1.9943 -1.9943 -1.9510 -1.9510 -1.9158 -1.9158 -1.8704 -1.8704 -1.8016 -1.8016 -1.7888 -1.7888 -1.7781 -1.7781 -1.7397 -1.7397 -1.6742 -1.6742 -1.6240 -1.6240 -1.5713 -1.5713 -1.5284 -1.5284 -1.4810 -1.4810 -1.4472 -1.4472 -1.4209 -1.4209 -1.3730 -1.3730 -1.3475 -1.3475 -1.3271 -1.3271 -1.3114 -1.3114 -1.2490 -1.2490 -1.2322 -1.2322 -1.2086 -1.2086 -1.1949 -1.1949 -1.1371 -1.1371 -1.1042 -1.1042 -1.0333 -1.0333 -0.9921 -0.9921 5.3837 5.3837 5.3989 5.3989 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 0.9999 0.9999 0.9969 0.9969 0.9643 0.9643 0.7957 0.7957 0.1035 0.1035 0.0174 0.0174 0.0039 0.0039 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1652 0.1245 ( 17807 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9570 -21.9570 -20.6571 -20.6571 -20.6561 -20.6561 -20.6179 -20.6179 -20.6168 -20.6168 -17.1635 -17.1635 -17.1306 -17.1306 -16.8287 -16.8287 -16.7822 -16.7822 -16.7753 -16.7753 -16.7626 -16.7626 -16.6802 -16.6802 -16.6635 -16.6635 -16.6231 -16.6231 -16.5967 -16.5967 -16.5080 -16.5080 -16.4957 -16.4957 -14.4042 -14.4042 -14.3933 -14.3933 -14.3485 -14.3485 -14.3358 -14.3358 -14.1798 -14.1798 -14.1755 -14.1755 -3.4894 -3.4894 -3.4026 -3.4026 -3.3628 -3.3628 -3.3020 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9985 0.9985 0.9905 0.9905 0.8273 0.8273 0.1935 0.1935 0.0104 0.0104 0.0023 0.0023 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1652-0.1012 ( 17806 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9570 -21.9570 -20.6571 -20.6571 -20.6562 -20.6562 -20.6179 -20.6179 -20.6168 -20.6168 -17.1643 -17.1643 -17.1305 -17.1305 -16.8186 -16.8186 -16.7948 -16.7948 -16.7786 -16.7786 -16.7555 -16.7555 -16.6861 -16.6861 -16.6601 -16.6601 -16.6179 -16.6179 -16.6008 -16.6008 -16.5076 -16.5076 -16.4954 -16.4954 -14.4048 -14.4048 -14.3922 -14.3922 -14.3509 -14.3509 -14.3338 -14.3338 -14.1792 -14.1792 -14.1764 -14.1764 -3.5067 -3.5067 -3.3832 -3.3832 -3.3174 -3.3174 -3.2824 -3.2824 -3.2401 -3.2401 -3.1301 -3.1301 -3.1181 -3.1181 -3.0790 -3.0790 -3.0028 -3.0028 -2.9357 -2.9357 -2.9144 -2.9144 -2.8174 -2.8174 -2.8074 -2.8074 -2.7695 -2.7695 -2.7187 -2.7187 -2.6053 -2.6053 -2.5587 -2.5587 -2.5177 -2.5177 -2.4775 -2.4775 -2.3601 -2.3601 -2.3306 -2.3306 -2.2892 -2.2892 -2.2475 -2.2475 -2.2050 -2.2050 -2.1690 -2.1690 -2.1320 -2.1320 -2.1232 -2.1232 -2.0439 -2.0439 -1.9398 -1.9398 -1.8812 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9995 0.9995 0.8426 0.8426 0.3239 0.3239 0.1359 0.1359 0.0199 0.0199 0.0013 0.0013 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.1652 0.3502 ( 17785 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9573 -21.9573 -21.9572 -21.9572 -20.6568 -20.6568 -20.6565 -20.6565 -20.6175 -20.6175 -20.6173 -20.6173 -17.1486 -17.1486 -17.1461 -17.1461 -16.8160 -16.8160 -16.7936 -16.7936 -16.7752 -16.7752 -16.7635 -16.7635 -16.6794 -16.6794 -16.6665 -16.6665 -16.6155 -16.6155 -16.6024 -16.6024 -16.5064 -16.5064 -16.4972 -16.4972 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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 0.9999 0.9999 0.9917 0.9917 0.9427 0.9427 0.5192 0.5192 0.2969 0.2969 0.0959 0.0959 0.0246 0.0246 0.0003 0.0003 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3305 0.2490 ( 17815 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9572 -21.9572 -20.6572 -20.6572 -20.6567 -20.6567 -20.6175 -20.6175 -20.6171 -20.6171 -17.1430 -17.1430 -17.1333 -17.1333 -16.8283 -16.8283 -16.7831 -16.7831 -16.7712 -16.7712 -16.7619 -16.7619 -16.6842 -16.6842 -16.6676 -16.6676 -16.6124 -16.6124 -16.5940 -16.5940 -16.5214 -16.5214 -16.5126 -16.5126 -14.3995 -14.3995 -14.3984 -14.3984 -14.3429 -14.3429 -14.3399 -14.3399 -14.1788 -14.1788 -14.1754 -14.1754 -3.4705 -3.4705 -3.4165 -3.4165 -3.3791 -3.3791 -3.3450 -3.3450 -3.2420 -3.2420 -3.1947 -3.1947 -3.1328 -3.1328 -3.0804 -3.0804 -2.9904 -2.9904 -2.8964 -2.8964 -2.8270 -2.8270 -2.7489 -2.7489 -2.7312 -2.7312 -2.6900 -2.6900 -2.6474 -2.6474 -2.5760 -2.5760 -2.5553 -2.5553 -2.4860 -2.4860 -2.4184 -2.4184 -2.3615 -2.3615 -2.3384 -2.3384 -2.3121 -2.3121 -2.2857 -2.2857 -2.2193 -2.2193 -2.1805 -2.1805 -2.1280 -2.1280 -2.0957 -2.0957 -2.0617 -2.0617 -2.0252 -2.0252 -1.9519 -1.9519 -1.9154 -1.9154 -1.8461 -1.8461 -1.7714 -1.7714 -1.7276 -1.7276 -1.6950 -1.6950 -1.6685 -1.6685 -1.6293 -1.6293 -1.5907 -1.5907 -1.5546 -1.5546 -1.4738 -1.4738 -1.4126 -1.4126 -1.3958 -1.3958 -1.3809 -1.3809 -1.3687 -1.3687 -1.3444 -1.3444 -1.3368 -1.3368 -1.2540 -1.2540 -1.2301 -1.2301 -1.1756 -1.1756 -1.1589 -1.1589 -1.1183 -1.1183 -1.0944 -1.0944 -1.0488 -1.0488 -1.0107 -1.0107 5.3699 5.3699 5.4116 5.4116 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 0.9948 0.9948 0.6795 0.6795 0.3812 0.3812 0.1716 0.1716 0.0776 0.0776 0.0139 0.0139 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.3305 0.0234 ( 17809 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9574 -21.9574 -21.9572 -21.9572 -20.6572 -20.6572 -20.6567 -20.6567 -20.6176 -20.6176 -20.6171 -20.6171 -17.1466 -17.1466 -17.1308 -17.1308 -16.8198 -16.8198 -16.7979 -16.7979 -16.7680 -16.7680 -16.7631 -16.7631 -16.6765 -16.6765 -16.6695 -16.6695 -16.6092 -16.6092 -16.5980 -16.5980 -16.5205 -16.5205 -16.5127 -16.5127 -14.4002 -14.4002 -14.3952 -14.3952 -14.3454 -14.3454 -14.3397 -14.3397 -14.1786 -14.1786 -14.1765 -14.1765 -3.4155 -3.4155 -3.3715 -3.3715 -3.3195 -3.3195 -3.2950 -3.2950 -3.2228 -3.2228 -3.1964 -3.1964 -3.1289 -3.1289 -3.0645 -3.0645 -3.0373 -3.0373 -3.0119 -3.0119 -2.8704 -2.8704 -2.8300 -2.8300 -2.7485 -2.7485 -2.7178 -2.7178 -2.6732 -2.6732 -2.6224 -2.6224 -2.5913 -2.5913 -2.5232 -2.5232 -2.4145 -2.4145 -2.3684 -2.3684 -2.3440 -2.3440 -2.3176 -2.3176 -2.2596 -2.2596 -2.2403 -2.2403 -2.2061 -2.2061 -2.1804 -2.1804 -2.0578 -2.0578 -1.9962 -1.9962 -1.9598 -1.9598 -1.8855 -1.8855 -1.8310 -1.8310 -1.8008 -1.8008 -1.7475 -1.7475 -1.7217 -1.7217 -1.6991 -1.6991 -1.6655 -1.6655 -1.6180 -1.6180 -1.5857 -1.5857 -1.5668 -1.5668 -1.4807 -1.4807 -1.4611 -1.4611 -1.4262 -1.4262 -1.4002 -1.4002 -1.3562 -1.3562 -1.3067 -1.3067 -1.2798 -1.2798 -1.2511 -1.2511 -1.2315 -1.2315 -1.1838 -1.1838 -1.1774 -1.1774 -1.1277 -1.1277 -1.0983 -1.0983 -1.0565 -1.0565 -1.0362 -1.0362 5.3815 5.3815 5.3982 5.3982 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 0.9968 0.9968 0.9869 0.9869 0.8527 0.8527 0.4599 0.4599 0.0326 0.0326 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3305 0.4747 ( 17805 PWs) bands (ev): -40.7683 -40.7683 -40.7683 -40.7683 -21.9573 -21.9573 -21.9572 -21.9572 -20.6571 -20.6571 -20.6569 -20.6569 -20.6175 -20.6175 -20.6172 -20.6172 -17.1420 -17.1420 -17.1351 -17.1351 -16.8180 -16.8180 -16.7973 -16.7973 -16.7741 -16.7741 -16.7556 -16.7556 -16.6857 -16.6857 -16.6655 -16.6655 -16.6084 -16.6084 -16.5978 -16.5978 -16.5205 -16.5205 -16.5127 -16.5127 -14.4004 -14.4004 -14.3965 -14.3965 -14.3458 -14.3458 -14.3380 -14.3380 -14.1780 -14.1780 -14.1766 -14.1766 -3.4502 -3.4502 -3.3770 -3.3770 -3.3618 -3.3618 -3.3294 -3.3294 -3.2432 -3.2432 -3.1728 -3.1728 -3.1329 -3.1329 -3.0870 -3.0870 -2.9998 -2.9998 -2.9277 -2.9277 -2.8897 -2.8897 -2.7635 -2.7635 -2.7419 -2.7419 -2.7084 -2.7084 -2.6607 -2.6607 -2.5970 -2.5970 -2.5692 -2.5692 -2.5005 -2.5005 -2.4636 -2.4636 -2.4203 -2.4203 -2.3543 -2.3543 -2.2717 -2.2717 -2.2560 -2.2560 -2.2236 -2.2236 -2.2016 -2.2016 -2.1351 -2.1351 -2.0570 -2.0570 -2.0022 -2.0022 -1.9705 -1.9705 -1.9530 -1.9530 -1.8722 -1.8722 -1.8364 -1.8364 -1.7600 -1.7600 -1.7237 -1.7237 -1.6864 -1.6864 -1.6678 -1.6678 -1.6406 -1.6406 -1.5557 -1.5557 -1.4879 -1.4879 -1.4723 -1.4723 -1.4508 -1.4508 -1.4309 -1.4309 -1.3956 -1.3956 -1.3827 -1.3827 -1.3522 -1.3522 -1.2993 -1.2993 -1.2816 -1.2816 -1.2204 -1.2204 -1.2030 -1.2030 -1.1483 -1.1483 -1.1293 -1.1293 -1.0825 -1.0825 -1.0717 -1.0717 -1.0144 -1.0144 5.3771 5.3771 5.4033 5.4033 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 0.9981 0.9981 0.9942 0.9942 0.9724 0.9724 0.8908 0.8908 0.3783 0.3783 0.1909 0.1909 0.0245 0.0245 0.0005 0.0005 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 the Fermi energy is -1.4024 ev ! total energy = -760.28862652 Ry Harris-Foulkes estimate = -760.28862653 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -363.05545540 Ry hartree contribution = 227.19911392 Ry xc contribution = -184.14312763 Ry ewald contribution = -440.28605685 Ry smearing contrib. (-TS) = -0.00310057 Ry convergence has been achieved in 76 iterations Writing output data file YxClO2x3.save init_run : 12.38s CPU 12.69s WALL ( 1 calls) electrons : 2144.12s CPU 2213.02s WALL ( 1 calls) Called by init_run: wfcinit : 11.50s CPU 11.67s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 1779.44s CPU 1833.50s WALL ( 76 calls) sum_band : 346.30s CPU 354.93s WALL ( 76 calls) v_of_rho : 1.02s CPU 1.02s WALL ( 77 calls) v_h : 0.08s CPU 0.09s WALL ( 77 calls) v_xc : 0.94s CPU 0.93s WALL ( 77 calls) newd : 15.70s CPU 21.85s WALL ( 77 calls) mix_rho : 1.04s CPU 1.04s WALL ( 76 calls) Called by c_bands: init_us_2 : 4.56s CPU 4.70s WALL ( 4743 calls) cegterg : 1704.29s CPU 1754.48s WALL ( 2356 calls) Called by sum_band: sum_band:bec : 27.80s CPU 27.80s WALL ( 2356 calls) addusdens : 9.64s CPU 15.25s WALL ( 76 calls) Called by *egterg: h_psi : 1241.57s CPU 1258.80s WALL ( 5674 calls) s_psi : 118.58s CPU 118.43s WALL ( 5674 calls) g_psi : 1.31s CPU 1.41s WALL ( 3287 calls) cdiaghg : 182.61s CPU 183.21s WALL ( 5643 calls) cegterg:over : 61.18s CPU 61.27s WALL ( 3287 calls) cegterg:upda : 39.67s CPU 39.67s WALL ( 3287 calls) cegterg:last : 27.89s CPU 27.84s WALL ( 2418 calls) cdiaghg:chol : 7.90s CPU 8.18s WALL ( 5643 calls) cdiaghg:inve : 6.51s CPU 6.39s WALL ( 5643 calls) cdiaghg:para : 12.97s CPU 12.97s WALL ( 11286 calls) Called by h_psi: h_psi:vloc : 1041.06s CPU 1054.82s WALL ( 5674 calls) h_psi:vnl : 198.52s CPU 201.65s WALL ( 5674 calls) add_vuspsi : 95.58s CPU 98.74s WALL ( 5674 calls) General routines calbec : 150.15s CPU 150.01s WALL ( 8030 calls) fft : 2.91s CPU 2.94s WALL ( 2371 calls) ffts : 0.34s CPU 0.41s WALL ( 612 calls) fftw : 1235.60s CPU 1250.83s WALL ( 4026088 calls) interpolate : 1.10s CPU 1.13s WALL ( 612 calls) Parallel routines fft_scatter : 707.68s CPU 716.88s WALL ( 4029071 calls) PWSCF : 36m16.48s CPU 37m30.52s WALL This run was terminated on: 8:42:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=