Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:33: 8 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 102 85 23 5751 4318 620 Max 103 86 24 5757 4344 626 Sum 3693 3079 837 207125 155851 22375 bravais-lattice index = 14 lattice parameter (alat) = 10.1119 a.u. unit-cell volume = 2104.1835 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 67.0000 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)= 10.111924 celldm(2)= 1.407400 celldm(3)= 1.477855 celldm(4)= 0.206546 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 1.407400 0.000000 ) a(3) = ( 0.000000 0.305245 1.445988 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.710530 -0.149991 ) b(3) = ( 0.000000 0.000000 0.691569 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) Na 9.00 22.98980 Na( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2305230), wk = 0.0555556 k( 3) = ( 0.0000000 0.2368433 -0.0499971), wk = 0.0555556 k( 4) = ( 0.0000000 0.2368433 0.1805259), wk = 0.0555556 k( 5) = ( 0.0000000 0.2368433 -0.2805200), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2305230), wk = 0.0555556 k( 8) = ( 0.2500000 0.2368433 -0.0499971), wk = 0.0555556 k( 9) = ( 0.2500000 0.2368433 0.1805259), wk = 0.0555556 k( 10) = ( 0.2500000 0.2368433 -0.2805200), wk = 0.0555556 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2305230), wk = 0.0555556 k( 13) = ( -0.5000000 0.2368433 -0.0499971), wk = 0.0555556 k( 14) = ( -0.5000000 0.2368433 0.1805259), wk = 0.0555556 k( 15) = ( -0.5000000 0.2368433 -0.2805200), wk = 0.0555556 k( 16) = ( 0.2500000 -0.0000000 -0.2305230), wk = 0.0555556 k( 17) = ( 0.2500000 -0.2368433 0.0499971), wk = 0.0555556 k( 18) = ( 0.2500000 -0.2368433 -0.1805259), wk = 0.0555556 k( 19) = ( 0.2500000 -0.2368433 0.2805200), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 -0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 -0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 k( 16) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 17) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 19) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 Dense grid: 207125 G-vectors FFT dimensions: ( 60, 81, 90) Smooth grid: 155851 G-vectors FFT dimensions: ( 54, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.62 Mb ( 1098, 216) NL pseudopotentials 3.48 Mb ( 549, 416) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5756) G-vector shells 0.04 Mb ( 5591) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.48 Mb ( 1098, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 2.74 Mb ( 416, 2, 216) Arrays for rho mixing 1.78 Mb ( 14580, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 179.97269, renormalised to 180.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 14.7 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 50.4 secs total energy = -1412.33832920 Ry Harris-Foulkes estimate = -1415.84167019 Ry estimated scf accuracy < 4.55838567 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.4 total cpu time spent up to now is 94.8 secs total energy = -1403.64879988 Ry Harris-Foulkes estimate = -1423.45656913 Ry estimated scf accuracy < 96.72179189 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-03, avg # of iterations = 3.9 total cpu time spent up to now is 139.0 secs total energy = -1414.73363020 Ry Harris-Foulkes estimate = -1415.66885521 Ry estimated scf accuracy < 2.78883163 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-03, avg # of iterations = 2.4 total cpu time spent up to now is 170.4 secs total energy = -1414.96607679 Ry Harris-Foulkes estimate = -1415.12750214 Ry estimated scf accuracy < 1.07860912 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 2.0 total cpu time spent up to now is 199.4 secs total energy = -1414.91792189 Ry Harris-Foulkes estimate = -1415.08435383 Ry estimated scf accuracy < 3.43117103 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 226.5 secs total energy = -1414.88802121 Ry Harris-Foulkes estimate = -1415.02926985 Ry estimated scf accuracy < 1.70560556 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-04, avg # of iterations = 1.0 total cpu time spent up to now is 253.7 secs total energy = -1414.91093727 Ry Harris-Foulkes estimate = -1414.93378586 Ry estimated scf accuracy < 0.22599577 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 3.8 total cpu time spent up to now is 285.8 secs total energy = -1414.90259397 Ry Harris-Foulkes estimate = -1414.91575190 Ry estimated scf accuracy < 0.09927996 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 2.5 total cpu time spent up to now is 315.6 secs total energy = -1414.89828276 Ry Harris-Foulkes estimate = -1414.90536416 Ry estimated scf accuracy < 0.03421027 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 3.3 total cpu time spent up to now is 347.3 secs total energy = -1414.89791809 Ry Harris-Foulkes estimate = -1414.90024840 Ry estimated scf accuracy < 0.00695017 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-06, avg # of iterations = 3.7 total cpu time spent up to now is 382.3 secs total energy = -1414.89879679 Ry Harris-Foulkes estimate = -1414.89904078 Ry estimated scf accuracy < 0.00100676 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-07, avg # of iterations = 1.1 total cpu time spent up to now is 409.7 secs total energy = -1414.89890183 Ry Harris-Foulkes estimate = -1414.89894777 Ry estimated scf accuracy < 0.00047594 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-07, avg # of iterations = 1.0 total cpu time spent up to now is 437.0 secs total energy = -1414.89892024 Ry Harris-Foulkes estimate = -1414.89893133 Ry estimated scf accuracy < 0.00005988 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 2.0 total cpu time spent up to now is 465.6 secs total energy = -1414.89892561 Ry Harris-Foulkes estimate = -1414.89892863 Ry estimated scf accuracy < 0.00003098 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-08, avg # of iterations = 1.0 total cpu time spent up to now is 492.7 secs total energy = -1414.89892658 Ry Harris-Foulkes estimate = -1414.89892756 Ry estimated scf accuracy < 0.00000278 Ry iteration # 16 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 2.8 total cpu time spent up to now is 525.6 secs total energy = -1414.89892628 Ry Harris-Foulkes estimate = -1414.89892816 Ry estimated scf accuracy < 0.00007354 Ry iteration # 17 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-09, avg # of iterations = 1.0 total cpu time spent up to now is 552.9 secs total energy = -1414.89892725 Ry Harris-Foulkes estimate = -1414.89892734 Ry estimated scf accuracy < 0.00000186 Ry iteration # 18 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 1.0 total cpu time spent up to now is 580.1 secs total energy = -1414.89892725 Ry Harris-Foulkes estimate = -1414.89892734 Ry estimated scf accuracy < 0.00000110 Ry iteration # 19 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-10, avg # of iterations = 1.0 total cpu time spent up to now is 607.2 secs total energy = -1414.89892729 Ry Harris-Foulkes estimate = -1414.89892730 Ry estimated scf accuracy < 0.00000004 Ry iteration # 20 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 2.8 total cpu time spent up to now is 637.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19533 PWs) bands (ev): -46.7179 -46.7179 -46.7167 -46.7167 -46.7167 -46.7167 -46.7164 -46.7164 -20.5440 -20.5440 -20.3505 -20.3505 -20.2039 -20.2039 -20.1598 -20.1598 -20.1037 -20.1037 -19.9181 -19.9181 -19.8577 -19.8577 -19.8153 -19.8153 -19.7761 -19.7761 -19.7151 -19.7151 -19.6496 -19.6496 -19.6400 -19.6400 -19.6081 -19.6081 -19.4296 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0.1117 0.1117 0.1864 0.1864 2.1438 2.1438 2.1965 2.1965 2.2910 2.2910 2.3154 2.3154 2.4086 2.4086 2.5032 2.5032 2.5474 2.5474 2.5657 2.5657 2.6540 2.6540 2.6830 2.6830 2.7092 2.7092 2.7853 2.7853 3.2828 3.2828 3.3977 3.3977 3.7757 3.7757 3.7941 3.7941 4.3898 4.3898 4.7729 4.7729 4.7820 4.7820 4.8381 4.8381 7.5236 7.5236 10.6265 10.6265 10.7391 10.7391 10.8689 10.8689 11.0494 11.0494 12.0296 12.0296 12.1002 12.1002 12.6221 12.6222 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 1.0000 1.0000 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 0.9308 0.9308 0.6150 0.6150 0.1886 0.1886 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2305 ( 19473 PWs) bands (ev): -46.7179 -46.7179 -46.7167 -46.7167 -46.7166 -46.7166 -46.7164 -46.7164 -20.5434 -20.5434 -20.3512 -20.3512 -20.2031 -20.2031 -20.1608 -20.1608 -20.1019 -20.1019 -19.9181 -19.9181 -19.8552 -19.8552 -19.8141 -19.8141 -19.7952 -19.7952 -19.7003 -19.7003 -19.6625 -19.6625 -19.6280 -19.6280 -19.6087 -19.6087 -19.4279 -19.4279 -19.3950 -19.3950 -19.3501 -19.3501 -18.7426 -18.7426 -18.7251 -18.7251 -18.6903 -18.6903 -18.6673 -18.6673 -18.5892 -18.5892 -18.5833 -18.5833 -18.5407 -18.5407 -18.5357 -18.5357 -18.4808 -18.4808 -18.4417 -18.4417 -18.3999 -18.3999 -18.3840 -18.3840 -4.1087 -4.1087 -3.9500 -3.9500 -3.6053 -3.6053 -3.2606 -3.2606 -3.1844 -3.1844 -3.0851 -3.0851 -2.8741 -2.8741 -2.6680 -2.6680 -2.6354 -2.6354 -2.6001 -2.6001 -2.5358 -2.5358 -2.4680 -2.4680 -2.3829 -2.3829 -2.3161 -2.3161 -2.2644 -2.2644 -2.2177 -2.2177 -2.1238 -2.1238 -2.0473 -2.0473 -2.0216 -2.0216 -1.8907 -1.8907 -1.8416 -1.8416 -1.7986 -1.7986 -1.5061 -1.5061 -1.3446 -1.3446 -1.2546 -1.2546 -1.2010 -1.2010 -1.1656 -1.1656 -1.0847 -1.0847 -1.0722 -1.0722 -0.9544 -0.9544 -0.7951 -0.7951 -0.7689 -0.7689 -0.6445 -0.6445 -0.6181 -0.6181 -0.5528 -0.5528 -0.5407 -0.5407 -0.4981 -0.4981 -0.4570 -0.4570 -0.4053 -0.4053 -0.3588 -0.3588 -0.3256 -0.3256 -0.3090 -0.3090 -0.2966 -0.2966 -0.1950 -0.1950 -0.0011 -0.0011 0.0053 0.0053 0.1257 0.1257 0.1305 0.1305 2.1649 2.1649 2.2188 2.2188 2.2754 2.2754 2.3251 2.3251 2.3908 2.3908 2.5066 2.5066 2.5419 2.5419 2.5751 2.5751 2.6498 2.6498 2.6963 2.6963 2.7081 2.7081 2.7888 2.7888 3.2851 3.2851 3.3995 3.3995 3.7957 3.7957 3.7967 3.7967 4.3920 4.3920 4.7528 4.7528 4.7724 4.7724 4.8375 4.8375 7.9735 7.9735 9.1544 9.1544 10.8630 10.8630 11.2286 11.2286 11.5835 11.5835 12.1806 12.1806 12.2506 12.2506 12.7503 12.7503 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 1.0000 1.0000 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 0.9483 0.9483 0.3762 0.3762 0.2019 0.2019 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 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 0.2368-0.0500 ( 19453 PWs) bands (ev): -46.7176 -46.7176 -46.7170 -46.7170 -46.7165 -46.7165 -46.7164 -46.7164 -20.4842 -20.4842 -20.3359 -20.3359 -20.3070 -20.3070 -20.2125 -20.2125 -20.0115 -20.0115 -19.9402 -19.9402 -19.8447 -19.8447 -19.8233 -19.8233 -19.7428 -19.7428 -19.6993 -19.6993 -19.6813 -19.6813 -19.6605 -19.6605 -19.5653 -19.5653 -19.4640 -19.4640 -19.4070 -19.4070 -19.3629 -19.3629 -18.7346 -18.7346 -18.7247 -18.7247 -18.6769 -18.6769 -18.6641 -18.6641 -18.5827 -18.5827 -18.5714 -18.5714 -18.5218 -18.5218 -18.5086 -18.5086 -18.4744 -18.4744 -18.4647 -18.4647 -18.4235 -18.4235 -18.4079 -18.4079 -3.8955 -3.8955 -3.7129 -3.7129 -3.6145 -3.6145 -3.2328 -3.2328 -3.1830 -3.1830 -3.1541 -3.1541 -3.1088 -3.1088 -2.9423 -2.9423 -2.4967 -2.4967 -2.4579 -2.4579 -2.4422 -2.4422 -2.4158 -2.4158 -2.3939 -2.3939 -2.3469 -2.3469 -2.2938 -2.2938 -2.2494 -2.2494 -2.1259 -2.1259 -2.0874 -2.0874 -2.0283 -2.0283 -1.9564 -1.9564 -1.7933 -1.7933 -1.7564 -1.7564 -1.7102 -1.7102 -1.6906 -1.6906 -1.4168 -1.4168 -1.3636 -1.3636 -1.3192 -1.3192 -1.1740 -1.1740 -1.1006 -1.1006 -0.7788 -0.7788 -0.7026 -0.7026 -0.6597 -0.6597 -0.5694 -0.5694 -0.5384 -0.5384 -0.4983 -0.4983 -0.4741 -0.4741 -0.4593 -0.4593 -0.3932 -0.3932 -0.3799 -0.3799 -0.3670 -0.3670 -0.3444 -0.3444 -0.3309 -0.3309 -0.2842 -0.2842 -0.1512 -0.1512 -0.0455 -0.0455 0.0061 0.0061 0.1443 0.1443 0.1761 0.1761 2.2387 2.2387 2.2816 2.2816 2.3007 2.3007 2.3547 2.3547 2.4513 2.4513 2.5084 2.5084 2.5474 2.5474 2.6114 2.6114 2.6467 2.6467 2.6565 2.6565 2.7150 2.7150 2.7435 2.7435 3.5008 3.5008 3.7336 3.7336 3.7781 3.7781 3.8055 3.8055 4.0995 4.0995 4.4899 4.4899 4.7751 4.7751 4.7804 4.7804 8.0166 8.0166 9.2905 9.2905 10.6052 10.6052 11.1035 11.1035 11.2388 11.2388 11.9879 11.9879 12.7136 12.7136 13.0383 13.0383 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 1.0000 1.0000 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 0.9584 0.9584 0.9183 0.9183 0.1318 0.1318 0.0184 0.0184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2368 0.1805 ( 19461 PWs) bands (ev): -46.7176 -46.7176 -46.7170 -46.7170 -46.7165 -46.7165 -46.7164 -46.7164 -20.4836 -20.4836 -20.3359 -20.3359 -20.3078 -20.3078 -20.2124 -20.2124 -20.0104 -20.0104 -19.9398 -19.9398 -19.8421 -19.8421 -19.8216 -19.8216 -19.7585 -19.7585 -19.6948 -19.6948 -19.6877 -19.6877 -19.6511 -19.6511 -19.5646 -19.5646 -19.4629 -19.4629 -19.4063 -19.4063 -19.3623 -19.3623 -18.7348 -18.7348 -18.7250 -18.7250 -18.6766 -18.6766 -18.6640 -18.6640 -18.5828 -18.5828 -18.5714 -18.5714 -18.5221 -18.5221 -18.5088 -18.5088 -18.4745 -18.4745 -18.4650 -18.4650 -18.4233 -18.4233 -18.4077 -18.4077 -3.9133 -3.9133 -3.7088 -3.7088 -3.6339 -3.6339 -3.2305 -3.2305 -3.1814 -3.1814 -3.1579 -3.1579 -3.1163 -3.1163 -2.9384 -2.9384 -2.5398 -2.5398 -2.5056 -2.5056 -2.4893 -2.4893 -2.4259 -2.4259 -2.3721 -2.3721 -2.3216 -2.3216 -2.2102 -2.2102 -2.1940 -2.1940 -2.1455 -2.1455 -2.0965 -2.0965 -1.9099 -1.9099 -1.8996 -1.8996 -1.8466 -1.8466 -1.7401 -1.7401 -1.6554 -1.6554 -1.6424 -1.6424 -1.4764 -1.4764 -1.4688 -1.4688 -1.2282 -1.2282 -1.2131 -1.2131 -1.0196 -1.0196 -0.8540 -0.8540 -0.7479 -0.7479 -0.7144 -0.7144 -0.6346 -0.6346 -0.5585 -0.5585 -0.5158 -0.5158 -0.4481 -0.4481 -0.4151 -0.4151 -0.4078 -0.4078 -0.3798 -0.3798 -0.3555 -0.3555 -0.3270 -0.3270 -0.2951 -0.2951 -0.2706 -0.2706 -0.2089 -0.2089 -0.0158 -0.0158 0.0416 0.0416 0.0934 0.0934 0.1376 0.1376 2.2253 2.2253 2.2877 2.2877 2.3111 2.3111 2.3683 2.3683 2.4535 2.4535 2.5089 2.5089 2.5511 2.5511 2.6033 2.6033 2.6418 2.6418 2.6613 2.6613 2.7194 2.7194 2.7438 2.7438 3.5111 3.5111 3.7330 3.7330 3.7873 3.7873 3.8163 3.8163 4.1242 4.1242 4.4786 4.4786 4.7611 4.7611 4.7648 4.7648 8.2499 8.2499 9.7712 9.7712 9.8019 9.8019 10.0684 10.0684 12.0985 12.0985 12.5443 12.5443 12.6315 12.6315 13.0683 13.0683 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9982 0.9982 0.9707 0.9707 0.8876 0.8876 0.0991 0.0991 0.0180 0.0180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2368-0.2805 ( 19497 PWs) bands (ev): 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-1.2963 -1.2099 -1.2099 -1.1479 -1.1479 -0.8052 -0.8052 -0.7184 -0.7184 -0.6958 -0.6958 -0.6201 -0.6201 -0.6035 -0.6035 -0.4741 -0.4741 -0.4668 -0.4668 -0.4412 -0.4412 -0.4356 -0.4356 -0.3822 -0.3822 -0.3487 -0.3487 -0.3385 -0.3385 -0.3075 -0.3075 -0.2845 -0.2845 -0.1772 -0.1772 -0.0282 -0.0282 0.0330 0.0330 0.0999 0.0999 0.1426 0.1426 2.2519 2.2519 2.2723 2.2723 2.3085 2.3085 2.3687 2.3687 2.4407 2.4407 2.5116 2.5116 2.5574 2.5574 2.5926 2.5926 2.6435 2.6435 2.6708 2.6708 2.7107 2.7107 2.7531 2.7531 3.5183 3.5183 3.7327 3.7327 3.7990 3.7990 3.8025 3.8025 4.1033 4.1033 4.4895 4.4895 4.7518 4.7518 4.7740 4.7740 8.5788 8.5788 9.2305 9.2305 9.3327 9.3327 10.8729 10.8729 12.2466 12.2466 12.5541 12.5541 12.7682 12.7682 13.0682 13.0682 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 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 0.9992 0.9992 0.9668 0.9668 0.7969 0.7969 0.1726 0.1726 0.0092 0.0092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 19478 PWs) bands (ev): -46.7177 -46.7177 -46.7169 -46.7169 -46.7166 -46.7166 -46.7164 -46.7164 -20.5164 -20.5164 -20.3814 -20.3814 -20.1943 -20.1943 -20.1645 -20.1645 -20.0570 -20.0570 -19.9098 -19.9098 -19.8671 -19.8671 -19.8560 -19.8560 -19.7335 -19.7335 -19.6926 -19.6926 -19.6452 -19.6452 -19.6314 -19.6314 -19.6017 -19.6017 -19.4538 -19.4538 -19.4317 -19.4317 -19.4012 -19.4012 -18.7417 -18.7417 -18.7140 -18.7140 -18.7012 -18.7012 -18.6651 -18.6651 -18.5890 -18.5890 -18.5741 -18.5741 -18.5609 -18.5609 -18.5138 -18.5138 -18.4884 -18.4884 -18.4362 -18.4362 -18.3950 -18.3950 -18.3894 -18.3894 -4.0856 -4.0856 -3.9731 -3.9731 -3.4938 -3.4938 -3.2944 -3.2944 -3.2233 -3.2233 -3.1512 -3.1512 -2.8455 -2.8455 -2.7172 -2.7172 -2.6365 -2.6365 -2.6186 -2.6186 -2.4073 -2.4073 -2.3639 -2.3639 -2.2660 -2.2660 -2.2601 -2.2601 -2.2007 -2.2007 -2.1446 -2.1446 -2.1337 -2.1337 -2.1005 -2.1005 -1.9797 -1.9797 -1.9066 -1.9066 -1.8358 -1.8358 -1.6549 -1.6549 -1.5045 -1.5045 -1.2955 -1.2955 -1.2781 -1.2781 -1.2252 -1.2252 -1.1642 -1.1642 -1.0992 -1.0992 -1.0049 -1.0049 -0.9645 -0.9645 -0.7898 -0.7898 -0.7716 -0.7716 -0.7434 -0.7434 -0.6843 -0.6843 -0.6555 -0.6555 -0.6197 -0.6197 -0.5966 -0.5966 -0.4926 -0.4926 -0.3774 -0.3774 -0.3731 -0.3731 -0.3600 -0.3600 -0.3475 -0.3475 -0.3018 -0.3018 -0.1966 -0.1966 -0.1297 -0.1297 -0.0353 -0.0353 0.0222 0.0222 0.0806 0.0806 2.1615 2.1615 2.2030 2.2030 2.3684 2.3684 2.4072 2.4072 2.4236 2.4236 2.4712 2.4712 2.5339 2.5339 2.5701 2.5701 2.6541 2.6541 2.6925 2.6925 2.7118 2.7118 2.7821 2.7821 3.2862 3.2862 3.3527 3.3527 3.8186 3.8186 3.9013 3.9013 4.3075 4.3075 4.5800 4.5800 4.7495 4.7495 4.8545 4.8545 8.0467 8.0467 10.9083 10.9083 11.0609 11.0609 11.0971 11.0971 11.1406 11.1406 11.3576 11.3576 12.2750 12.2750 12.3236 12.3236 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 1.0000 1.0000 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 0.9305 0.9305 0.4432 0.4432 0.1616 0.1616 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2305 ( 19492 PWs) bands (ev): -46.7178 -46.7178 -46.7169 -46.7169 -46.7166 -46.7166 -46.7164 -46.7164 -20.5160 -20.5160 -20.3816 -20.3816 -20.1940 -20.1940 -20.1651 -20.1651 -20.0563 -20.0563 -19.9099 -19.9099 -19.8661 -19.8661 -19.8587 -19.8587 -19.7413 -19.7413 -19.6869 -19.6869 -19.6569 -19.6569 -19.6207 -19.6207 -19.5981 -19.5981 -19.4524 -19.4524 -19.4336 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0.0397 2.1602 2.1602 2.2023 2.2023 2.3621 2.3621 2.4150 2.4150 2.4296 2.4296 2.4830 2.4830 2.5390 2.5390 2.5642 2.5642 2.6592 2.6592 2.6877 2.6877 2.7104 2.7104 2.7843 2.7843 3.2868 3.2868 3.3511 3.3511 3.8174 3.8174 3.8991 3.8991 4.3074 4.3074 4.5538 4.5538 4.7518 4.7518 4.8550 4.8550 8.4681 8.4681 9.5827 9.5827 11.1223 11.1223 11.2963 11.2963 11.5046 11.5046 11.8980 11.8980 11.9885 11.9885 12.3772 12.3772 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 1.0000 1.0000 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 0.9019 0.9019 0.5302 0.5302 0.1761 0.1761 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2368-0.0500 ( 19510 PWs) bands (ev): 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-1.2734 -1.1738 -1.1738 -0.9954 -0.9954 -0.8716 -0.8716 -0.8301 -0.8301 -0.7201 -0.7201 -0.6776 -0.6776 -0.6109 -0.6109 -0.5709 -0.5709 -0.5507 -0.5507 -0.5231 -0.5231 -0.4674 -0.4674 -0.3974 -0.3974 -0.3799 -0.3799 -0.3603 -0.3603 -0.3140 -0.3140 -0.2617 -0.2617 -0.1706 -0.1706 -0.1382 -0.1382 -0.0758 -0.0758 0.0442 0.0442 0.0698 0.0698 2.2563 2.2563 2.2984 2.2984 2.3818 2.3818 2.4222 2.4222 2.4669 2.4669 2.5020 2.5020 2.5447 2.5447 2.5865 2.5865 2.6335 2.6335 2.6718 2.6718 2.7013 2.7013 2.7468 2.7468 3.5286 3.5286 3.6122 3.6122 3.8028 3.8028 3.9788 3.9788 4.1034 4.1034 4.5201 4.5201 4.5949 4.5949 4.6525 4.6525 8.4942 8.4942 9.6694 9.6694 10.9177 10.9177 11.2846 11.2846 11.4065 11.4065 11.5922 11.5922 11.9813 11.9813 12.3632 12.3632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9838 0.9838 0.7848 0.7848 0.2949 0.2949 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2368 0.1805 ( 19471 PWs) bands (ev): -46.7175 -46.7175 -46.7170 -46.7170 -46.7167 -46.7167 -46.7164 -46.7164 -20.4569 -20.4569 -20.3392 -20.3392 -20.3050 -20.3050 -20.2251 -20.2251 -19.9856 -19.9856 -19.9289 -19.9289 -19.8568 -19.8568 -19.8504 -19.8504 -19.7215 -19.7215 -19.6860 -19.6860 -19.6550 -19.6550 -19.6357 -19.6357 -19.5749 -19.5749 -19.4887 -19.4887 -19.4392 -19.4392 -19.4119 -19.4119 -18.7358 -18.7358 -18.7081 -18.7081 -18.6972 -18.6972 -18.6547 -18.6547 -18.5851 -18.5851 -18.5555 -18.5555 -18.5347 -18.5347 -18.5032 -18.5032 -18.4835 -18.4835 -18.4526 -18.4526 -18.4269 -18.4269 -18.4104 -18.4104 -3.8688 -3.8688 -3.7346 -3.7346 -3.5563 -3.5563 -3.3185 -3.3185 -3.1960 -3.1960 -3.1655 -3.1655 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10.4279 10.4279 11.4825 11.4825 12.1367 12.1367 12.3219 12.3219 12.4564 12.4564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9862 0.9862 0.7937 0.7937 0.2843 0.2843 0.0148 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2368-0.2805 ( 19472 PWs) bands (ev): -46.7175 -46.7175 -46.7170 -46.7170 -46.7167 -46.7167 -46.7164 -46.7164 -20.4571 -20.4571 -20.3391 -20.3391 -20.3043 -20.3043 -20.2257 -20.2257 -19.9856 -19.9856 -19.9290 -19.9290 -19.8565 -19.8565 -19.8524 -19.8524 -19.7204 -19.7204 -19.6774 -19.6774 -19.6711 -19.6711 -19.6247 -19.6247 -19.5758 -19.5758 -19.4916 -19.4916 -19.4375 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0.0485 0.0485 2.2614 2.2614 2.2945 2.2945 2.3717 2.3717 2.4341 2.4341 2.4742 2.4742 2.5059 2.5059 2.5518 2.5518 2.5878 2.5878 2.6299 2.6299 2.6727 2.6727 2.6980 2.6980 2.7481 2.7481 3.5343 3.5343 3.5969 3.5969 3.8006 3.8006 3.9874 3.9874 4.1046 4.1046 4.5193 4.5193 4.5753 4.5753 4.6542 4.6542 9.0277 9.0277 9.6461 9.6461 9.7036 9.7036 11.2126 11.2126 11.6270 11.6270 12.0591 12.0591 12.0940 12.0940 12.4748 12.4748 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 1.0000 1.0000 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 0.9875 0.9875 0.7738 0.7738 0.3477 0.3477 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 19506 PWs) bands 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-1.1245 -1.1245 -1.1245 -1.1245 -0.9921 -0.9921 -0.9921 -0.9921 -0.8226 -0.8226 -0.8226 -0.8226 -0.7450 -0.7450 -0.7450 -0.7450 -0.6940 -0.6940 -0.6940 -0.6940 -0.5635 -0.5635 -0.5634 -0.5634 -0.4608 -0.4608 -0.4608 -0.4608 -0.3836 -0.3836 -0.3836 -0.3836 -0.2694 -0.2694 -0.2694 -0.2694 -0.1081 -0.1081 -0.1081 -0.1081 -0.0852 -0.0852 -0.0852 -0.0852 2.1909 2.1909 2.1909 2.1909 2.4273 2.4273 2.4273 2.4273 2.4664 2.4664 2.4664 2.4664 2.5843 2.5843 2.5843 2.5843 2.6540 2.6540 2.6540 2.6540 2.7490 2.7490 2.7490 2.7490 3.3048 3.3048 3.3048 3.3048 4.0101 4.0101 4.0101 4.0101 4.1925 4.1925 4.1925 4.1925 4.8240 4.8240 4.8240 4.8240 9.3581 9.3581 9.3582 9.3582 11.6204 11.6204 11.6204 11.6204 11.7948 11.7948 11.7948 11.7948 12.1701 12.1701 12.1701 12.1701 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 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10.6709 10.6710 10.6710 11.8211 11.8211 11.8212 11.8212 12.1636 12.1636 12.1652 12.1652 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 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-0.0735 -0.0713 -0.0713 2.2696 2.2696 2.2891 2.2891 2.4443 2.4443 2.4526 2.4526 2.5139 2.5139 2.5147 2.5147 2.5852 2.5852 2.5975 2.5975 2.6315 2.6315 2.6417 2.6417 2.7052 2.7052 2.7127 2.7127 3.5593 3.5593 3.5655 3.5655 3.9473 3.9473 3.9496 3.9496 4.2403 4.2403 4.2409 4.2409 4.5559 4.5559 4.5586 4.5586 9.7131 9.7131 9.7132 9.7132 10.6665 10.6665 10.6665 10.6665 11.7319 11.7319 11.7327 11.7327 12.1770 12.1770 12.1773 12.1773 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 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bands (ev): -46.7172 -46.7172 -46.7172 -46.7172 -46.7167 -46.7167 -46.7167 -46.7167 -20.3954 -20.3954 -20.3954 -20.3954 -20.2608 -20.2608 -20.2607 -20.2607 -19.9290 -19.9290 -19.9283 -19.9283 -19.8849 -19.8849 -19.8840 -19.8840 -19.6630 -19.6630 -19.6586 -19.6586 -19.6394 -19.6394 -19.6394 -19.6394 -19.5404 -19.5404 -19.5345 -19.5345 -19.4846 -19.4846 -19.4807 -19.4807 -18.7304 -18.7304 -18.7116 -18.7116 -18.6885 -18.6885 -18.6655 -18.6655 -18.5729 -18.5729 -18.5502 -18.5502 -18.5278 -18.5278 -18.5263 -18.5263 -18.4668 -18.4668 -18.4646 -18.4646 -18.4258 -18.4258 -18.4099 -18.4099 -3.7937 -3.7937 -3.7929 -3.7929 -3.4400 -3.4400 -3.4392 -3.4392 -3.1789 -3.1789 -3.1786 -3.1786 -3.0271 -3.0271 -3.0269 -3.0269 -2.5126 -2.5126 -2.5120 -2.5120 -2.3693 -2.3693 -2.3678 -2.3678 -2.2526 -2.2526 -2.2502 -2.2502 -2.1437 -2.1437 -2.1425 -2.1425 -1.9674 -1.9674 -1.9654 -1.9654 -1.8514 -1.8514 -1.8512 -1.8512 -1.7186 -1.7186 -1.7143 -1.7143 -1.5888 -1.5888 -1.5808 -1.5808 -1.4230 -1.4230 -1.4200 -1.4200 -1.1868 -1.1868 -1.1809 -1.1809 -0.9577 -0.9577 -0.9442 -0.9442 -0.8482 -0.8482 -0.8341 -0.8341 -0.7178 -0.7178 -0.7126 -0.7126 -0.5832 -0.5832 -0.5782 -0.5782 -0.5286 -0.5286 -0.5260 -0.5260 -0.3938 -0.3938 -0.3842 -0.3842 -0.3540 -0.3540 -0.3508 -0.3508 -0.2638 -0.2638 -0.2596 -0.2596 -0.1508 -0.1508 -0.1482 -0.1482 -0.1186 -0.1186 -0.1185 -0.1185 2.2659 2.2659 2.2822 2.2822 2.4532 2.4532 2.4578 2.4578 2.5239 2.5239 2.5307 2.5307 2.5820 2.5820 2.5937 2.5937 2.6253 2.6253 2.6409 2.6409 2.6989 2.6989 2.7127 2.7127 3.5548 3.5548 3.5612 3.5612 3.9304 3.9304 3.9325 3.9325 4.2343 4.2343 4.2348 4.2348 4.5649 4.5649 4.5678 4.5678 9.9000 9.9000 9.9000 9.9000 11.0622 11.0622 11.0639 11.0639 11.1742 11.1742 11.1745 11.1745 11.4194 11.4194 11.4216 11.4216 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 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0.9991 0.9991 0.9911 0.9911 0.9725 0.9725 0.3321 0.3321 0.1527 0.1527 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2368-0.2805 ( 19502 PWs) bands (ev): -46.7172 -46.7172 -46.7172 -46.7172 -46.7167 -46.7167 -46.7167 -46.7167 -20.3954 -20.3954 -20.3954 -20.3954 -20.2607 -20.2607 -20.2606 -20.2606 -19.9290 -19.9290 -19.9287 -19.9287 -19.8860 -19.8860 -19.8849 -19.8849 -19.6608 -19.6608 -19.6586 -19.6586 -19.6382 -19.6382 -19.6377 -19.6377 -19.5391 -19.5391 -19.5350 -19.5350 -19.4869 -19.4869 -19.4827 -19.4827 -18.7303 -18.7303 -18.7116 -18.7116 -18.6885 -18.6885 -18.6655 -18.6655 -18.5728 -18.5728 -18.5501 -18.5501 -18.5277 -18.5277 -18.5261 -18.5261 -18.4669 -18.4669 -18.4648 -18.4648 -18.4258 -18.4258 -18.4100 -18.4100 -3.8000 -3.8000 -3.7993 -3.7993 -3.4257 -3.4257 -3.4249 -3.4249 -3.1896 -3.1896 -3.1894 -3.1894 -3.0262 -3.0262 -3.0260 -3.0260 -2.5569 -2.5569 -2.5554 -2.5554 -2.3705 -2.3705 -2.3684 -2.3684 -2.2103 -2.2103 -2.2082 -2.2082 -2.0699 -2.0699 -2.0689 -2.0689 -1.9620 -1.9620 -1.9580 -1.9580 -1.8692 -1.8692 -1.8679 -1.8679 -1.6907 -1.6907 -1.6896 -1.6896 -1.5931 -1.5931 -1.5909 -1.5909 -1.5349 -1.5349 -1.5319 -1.5319 -1.1891 -1.1891 -1.1864 -1.1864 -0.9600 -0.9600 -0.9577 -0.9577 -0.8412 -0.8412 -0.8365 -0.8365 -0.7053 -0.7053 -0.6949 -0.6949 -0.5863 -0.5863 -0.5770 -0.5770 -0.4846 -0.4846 -0.4778 -0.4778 -0.4256 -0.4256 -0.4233 -0.4233 -0.3442 -0.3442 -0.3347 -0.3347 -0.2354 -0.2354 -0.2348 -0.2348 -0.1822 -0.1822 -0.1812 -0.1812 -0.1056 -0.1056 -0.1021 -0.1021 2.2618 2.2618 2.2741 2.2741 2.4438 2.4438 2.4577 2.4577 2.5305 2.5305 2.5386 2.5386 2.5904 2.5904 2.5992 2.5992 2.6319 2.6319 2.6347 2.6347 2.6964 2.6964 2.7016 2.7016 3.5500 3.5500 3.5558 3.5558 3.9473 3.9473 3.9498 3.9498 4.2295 4.2295 4.2297 4.2297 4.5565 4.5565 4.5592 4.5592 10.1505 10.1505 10.1510 10.1510 10.6735 10.6735 10.6743 10.6743 10.7640 10.7640 10.7642 10.7642 12.0742 12.0742 12.0744 12.0744 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9987 0.9987 0.9856 0.9856 0.9823 0.9823 0.3746 0.3746 0.2891 0.2891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.2305 ( 19492 PWs) bands (ev): -46.7178 -46.7178 -46.7169 -46.7169 -46.7166 -46.7166 -46.7164 -46.7164 -20.5160 -20.5160 -20.3816 -20.3816 -20.1940 -20.1940 -20.1651 -20.1651 -20.0563 -20.0563 -19.9099 -19.9099 -19.8661 -19.8661 -19.8587 -19.8587 -19.7413 -19.7413 -19.6869 -19.6869 -19.6569 -19.6569 -19.6207 -19.6207 -19.5981 -19.5981 -19.4524 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0.0100 0.0100 0.0397 0.0397 2.1602 2.1602 2.2023 2.2023 2.3621 2.3621 2.4150 2.4150 2.4296 2.4296 2.4830 2.4830 2.5390 2.5390 2.5642 2.5642 2.6592 2.6592 2.6877 2.6877 2.7104 2.7104 2.7843 2.7843 3.2868 3.2868 3.3511 3.3511 3.8174 3.8174 3.8991 3.8991 4.3074 4.3074 4.5538 4.5538 4.7518 4.7518 4.8550 4.8550 8.4681 8.4681 9.5827 9.5827 11.1223 11.1223 11.2963 11.2963 11.5046 11.5046 11.8980 11.8980 11.9885 11.9885 12.3772 12.3772 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 1.0000 1.0000 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 0.9019 0.9019 0.5303 0.5303 0.1761 0.1761 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2368 0.0500 ( 19510 PWs) bands (ev): -46.7175 -46.7175 -46.7170 -46.7170 -46.7167 -46.7167 -46.7165 -46.7165 -20.4574 -20.4574 -20.3394 -20.3394 -20.3042 -20.3042 -20.2247 -20.2247 -19.9862 -19.9862 -19.9289 -19.9289 -19.8588 -19.8588 -19.8514 -19.8514 -19.7105 -19.7105 -19.6817 -19.6817 -19.6558 -19.6558 -19.6419 -19.6419 -19.5759 -19.5759 -19.4914 -19.4914 -19.4409 -19.4409 -19.4129 -19.4129 -18.7356 -18.7356 -18.7080 -18.7080 -18.6973 -18.6973 -18.6549 -18.6549 -18.5850 -18.5850 -18.5553 -18.5553 -18.5347 -18.5347 -18.5028 -18.5028 -18.4836 -18.4836 -18.4522 -18.4522 -18.4267 -18.4267 -18.4106 -18.4106 -3.8596 -3.8596 -3.7413 -3.7413 -3.5440 -3.5440 -3.3313 -3.3313 -3.2006 -3.2006 -3.1676 -3.1676 -3.0958 -3.0958 -2.9614 -2.9614 -2.5419 -2.5419 -2.4919 -2.4919 -2.3596 -2.3596 -2.3432 -2.3432 -2.2661 -2.2661 -2.2299 -2.2299 -2.2006 -2.2006 -2.1642 -2.1642 -2.1156 -2.1156 -2.0906 -2.0906 -2.0293 -2.0293 -1.9287 -1.9287 -1.7991 -1.7991 -1.6967 -1.6967 -1.6435 -1.6435 -1.6260 -1.6260 -1.4072 -1.4072 -1.3106 -1.3106 -1.2734 -1.2734 -1.1738 -1.1738 -0.9954 -0.9954 -0.8716 -0.8716 -0.8301 -0.8301 -0.7201 -0.7201 -0.6776 -0.6776 -0.6109 -0.6109 -0.5709 -0.5709 -0.5507 -0.5507 -0.5231 -0.5231 -0.4674 -0.4674 -0.3974 -0.3974 -0.3799 -0.3799 -0.3603 -0.3603 -0.3140 -0.3140 -0.2617 -0.2617 -0.1706 -0.1706 -0.1382 -0.1382 -0.0758 -0.0758 0.0442 0.0442 0.0698 0.0698 2.2563 2.2563 2.2984 2.2984 2.3818 2.3818 2.4222 2.4222 2.4669 2.4669 2.5020 2.5020 2.5447 2.5447 2.5865 2.5865 2.6335 2.6335 2.6718 2.6718 2.7013 2.7013 2.7468 2.7468 3.5286 3.5286 3.6122 3.6122 3.8028 3.8028 3.9788 3.9788 4.1034 4.1034 4.5201 4.5201 4.5949 4.5949 4.6525 4.6525 8.4942 8.4942 9.6694 9.6694 10.9177 10.9177 11.2846 11.2846 11.4065 11.4065 11.5922 11.5922 11.9813 11.9813 12.3632 12.3632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9838 0.9838 0.7848 0.7848 0.2949 0.2949 0.0145 0.0145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2368-0.1805 ( 19471 PWs) bands (ev): -46.7175 -46.7175 -46.7170 -46.7170 -46.7167 -46.7167 -46.7164 -46.7164 -20.4569 -20.4569 -20.3392 -20.3392 -20.3050 -20.3050 -20.2251 -20.2251 -19.9856 -19.9856 -19.9289 -19.9289 -19.8568 -19.8568 -19.8504 -19.8504 -19.7215 -19.7215 -19.6860 -19.6860 -19.6550 -19.6550 -19.6357 -19.6357 -19.5749 -19.5749 -19.4887 -19.4887 -19.4392 -19.4392 -19.4119 -19.4119 -18.7358 -18.7358 -18.7081 -18.7081 -18.6972 -18.6972 -18.6547 -18.6547 -18.5851 -18.5851 -18.5555 -18.5555 -18.5347 -18.5347 -18.5032 -18.5032 -18.4835 -18.4835 -18.4526 -18.4526 -18.4269 -18.4269 -18.4104 -18.4104 -3.8688 -3.8688 -3.7346 -3.7346 -3.5563 -3.5563 -3.3185 -3.3185 -3.1960 -3.1960 -3.1655 -3.1655 -3.1020 -3.1020 -2.9579 -2.9579 -2.5172 -2.5172 -2.4759 -2.4759 -2.4157 -2.4157 -2.3277 -2.3277 -2.2594 -2.2594 -2.2223 -2.2223 -2.1979 -2.1979 -2.1897 -2.1897 -2.1216 -2.1216 -2.1013 -2.1013 -2.0133 -2.0133 -1.9592 -1.9592 -1.8734 -1.8734 -1.7469 -1.7469 -1.6554 -1.6554 -1.5108 -1.5108 -1.3652 -1.3652 -1.2966 -1.2966 -1.1933 -1.1933 -1.1475 -1.1475 -0.9514 -0.9514 -0.9085 -0.9085 -0.8510 -0.8510 -0.7652 -0.7652 -0.6842 -0.6842 -0.5982 -0.5982 -0.5499 -0.5499 -0.5169 -0.5169 -0.5040 -0.5040 -0.4854 -0.4854 -0.4313 -0.4313 -0.3791 -0.3791 -0.3638 -0.3638 -0.3147 -0.3147 -0.2636 -0.2636 -0.1840 -0.1840 -0.1392 -0.1392 -0.0708 -0.0708 0.0045 0.0045 0.0327 0.0327 2.2542 2.2542 2.2972 2.2972 2.3855 2.3855 2.4284 2.4284 2.4746 2.4746 2.5073 2.5073 2.5465 2.5465 2.5855 2.5855 2.6313 2.6313 2.6711 2.6711 2.7020 2.7020 2.7465 2.7465 3.5308 3.5308 3.6043 3.6043 3.7958 3.7958 3.9819 3.9819 4.1057 4.1057 4.5216 4.5216 4.5839 4.5839 4.6531 4.6531 8.7121 8.7121 10.1542 10.1542 10.1745 10.1745 10.4279 10.4279 11.4825 11.4825 12.1366 12.1366 12.3219 12.3219 12.4564 12.4564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.9862 0.9862 0.7937 0.7937 0.2843 0.2843 0.0148 0.0148 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2368 0.2805 ( 19472 PWs) bands (ev): -46.7175 -46.7175 -46.7170 -46.7170 -46.7167 -46.7167 -46.7164 -46.7164 -20.4571 -20.4571 -20.3391 -20.3391 -20.3043 -20.3043 -20.2257 -20.2257 -19.9856 -19.9856 -19.9290 -19.9290 -19.8565 -19.8565 -19.8524 -19.8524 -19.7204 -19.7204 -19.6774 -19.6774 -19.6711 -19.6711 -19.6247 -19.6247 -19.5758 -19.5758 -19.4916 -19.4916 -19.4375 -19.4375 -19.4128 -19.4128 -18.7358 -18.7358 -18.7080 -18.7080 -18.6973 -18.6973 -18.6548 -18.6548 -18.5851 -18.5851 -18.5554 -18.5554 -18.5347 -18.5347 -18.5029 -18.5029 -18.4838 -18.4838 -18.4520 -18.4520 -18.4270 -18.4270 -18.4109 -18.4109 -3.8590 -3.8590 -3.7411 -3.7411 -3.5660 -3.5660 -3.3094 -3.3094 -3.1980 -3.1980 -3.1691 -3.1691 -3.1027 -3.1027 -2.9536 -2.9536 -2.5546 -2.5546 -2.4696 -2.4696 -2.4138 -2.4138 -2.3234 -2.3234 -2.2643 -2.2643 -2.2405 -2.2405 -2.1878 -2.1878 -2.1787 -2.1787 -2.1585 -2.1585 -2.0211 -2.0211 -2.0035 -2.0035 -1.9115 -1.9115 -1.8385 -1.8385 -1.7665 -1.7665 -1.6345 -1.6345 -1.6254 -1.6254 -1.4112 -1.4112 -1.3419 -1.3419 -1.1620 -1.1620 -1.0745 -1.0745 -0.9926 -0.9926 -0.8930 -0.8930 -0.8435 -0.8435 -0.7137 -0.7137 -0.6689 -0.6689 -0.6269 -0.6269 -0.5854 -0.5854 -0.5236 -0.5236 -0.5135 -0.5135 -0.4721 -0.4721 -0.4469 -0.4469 -0.3670 -0.3670 -0.3544 -0.3544 -0.2962 -0.2962 -0.2795 -0.2795 -0.1903 -0.1903 -0.1304 -0.1304 -0.0660 -0.0660 -0.0178 -0.0178 0.0485 0.0485 2.2614 2.2614 2.2945 2.2945 2.3717 2.3717 2.4341 2.4341 2.4742 2.4742 2.5059 2.5059 2.5518 2.5518 2.5878 2.5878 2.6299 2.6299 2.6727 2.6727 2.6980 2.6980 2.7481 2.7481 3.5343 3.5343 3.5969 3.5969 3.8006 3.8006 3.9874 3.9874 4.1046 4.1046 4.5193 4.5193 4.5753 4.5753 4.6542 4.6542 9.0277 9.0277 9.6461 9.6461 9.7036 9.7036 11.2126 11.2126 11.6270 11.6270 12.0591 12.0591 12.0940 12.0940 12.4748 12.4748 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 1.0000 1.0000 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 0.9875 0.9875 0.7738 0.7738 0.3476 0.3476 0.0132 0.0132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.6894 ev ! total energy = -1414.89892729 Ry Harris-Foulkes estimate = -1414.89892730 Ry estimated scf accuracy < 9.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -755.35088158 Ry hartree contribution = 485.97469389 Ry xc contribution = -335.11154580 Ry ewald contribution = -810.40877095 Ry smearing contrib. (-TS) = -0.00242285 Ry convergence has been achieved in 20 iterations Writing output data file NaFeF4.save init_run : 18.88s CPU 12.81s WALL ( 1 calls) electrons : 864.17s CPU 622.96s WALL ( 1 calls) Called by init_run: wfcinit : 16.90s CPU 11.39s WALL ( 1 calls) potinit : 0.31s CPU 0.29s WALL ( 1 calls) Called by electrons: c_bands : 652.82s CPU 511.92s WALL ( 20 calls) sum_band : 201.45s CPU 105.13s WALL ( 20 calls) v_of_rho : 0.46s CPU 0.24s WALL ( 21 calls) v_h : 0.04s CPU 0.02s WALL ( 21 calls) v_xc : 0.42s CPU 0.22s WALL ( 21 calls) newd : 8.89s CPU 5.39s WALL ( 21 calls) mix_rho : 0.56s CPU 0.30s WALL ( 20 calls) Called by c_bands: init_us_2 : 3.90s CPU 2.12s WALL ( 779 calls) cegterg : 617.52s CPU 493.09s WALL ( 380 calls) Called by sum_band: sum_band:bec : 10.94s CPU 5.54s WALL ( 380 calls) addusdens : 5.68s CPU 3.77s WALL ( 20 calls) Called by *egterg: h_psi : 424.82s CPU 305.41s WALL ( 1266 calls) s_psi : 36.27s CPU 36.13s WALL ( 1266 calls) g_psi : 0.96s CPU 0.97s WALL ( 867 calls) cdiaghg : 72.98s CPU 74.01s WALL ( 1247 calls) cegterg:over : 27.36s CPU 27.37s WALL ( 867 calls) cegterg:upda : 21.82s CPU 21.88s WALL ( 867 calls) cegterg:last : 11.56s CPU 11.55s WALL ( 380 calls) cdiaghg:chol : 4.54s CPU 4.76s WALL ( 1247 calls) cdiaghg:inve : 3.68s CPU 3.68s WALL ( 1247 calls) cdiaghg:para : 6.64s CPU 6.77s WALL ( 2494 calls) Called by h_psi: h_psi:vloc : 356.44s CPU 238.05s WALL ( 1266 calls) h_psi:vnl : 64.64s CPU 64.63s WALL ( 1266 calls) add_vuspsi : 32.20s CPU 32.27s WALL ( 1266 calls) General routines calbec : 73.64s CPU 53.34s WALL ( 1646 calls) fft : 2.04s CPU 1.05s WALL ( 635 calls) ffts : 0.38s CPU 0.19s WALL ( 164 calls) fftw : 465.44s CPU 290.23s WALL ( 885200 calls) interpolate : 0.69s CPU 0.36s WALL ( 164 calls) Parallel routines fft_scatter : 146.30s CPU 102.88s WALL ( 885999 calls) PWSCF : 14m55.88s CPU 11m 1.48s WALL This run was terminated on: 0:44: 9 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=