Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31:37 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 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 100 99 27 5608 5487 779 Max 101 100 28 5612 5524 783 Sum 3633 3583 977 202001 198241 28123 bravais-lattice index = 14 lattice parameter (alat) = 10.0685 a.u. unit-cell volume = 2050.3939 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 204.00 number of Kohn-Sham states= 244 kinetic-energy cutoff = 80.0000 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)= 10.068460 celldm(2)= 1.390015 celldm(3)= 1.475601 celldm(4)= 0.201933 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 1.390015 0.000000 ) a(3) = ( 0.000000 0.297972 1.445202 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.719417 -0.148329 ) b(3) = ( 0.000000 0.000000 0.691945 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 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 Cr 14.00 51.99610 Cr( 1.00) F 7.00 18.99840 F( 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 0.2306482), wk = 0.0555556 k( 3) = ( 0.0000000 0.2398056 -0.0494431), wk = 0.0555556 k( 4) = ( 0.0000000 0.2398056 0.1812051), wk = 0.0555556 k( 5) = ( 0.0000000 0.2398056 -0.2800913), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2306482), wk = 0.0555556 k( 8) = ( 0.2500000 0.2398056 -0.0494431), wk = 0.0555556 k( 9) = ( 0.2500000 0.2398056 0.1812051), wk = 0.0555556 k( 10) = ( 0.2500000 0.2398056 -0.2800913), wk = 0.0555556 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2306482), wk = 0.0555556 k( 13) = ( -0.5000000 0.2398056 -0.0494431), wk = 0.0555556 k( 14) = ( -0.5000000 0.2398056 0.1812051), wk = 0.0555556 k( 15) = ( -0.5000000 0.2398056 -0.2800913), wk = 0.0555556 k( 16) = ( 0.2500000 -0.0000000 -0.2306482), wk = 0.0555556 k( 17) = ( 0.2500000 -0.2398056 0.0494431), wk = 0.0555556 k( 18) = ( 0.2500000 -0.2398056 -0.1812051), wk = 0.0555556 k( 19) = ( 0.2500000 -0.2398056 0.2800913), 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: 202001 G-vectors FFT dimensions: ( 60, 81, 90) Smooth grid: 198241 G-vectors FFT dimensions: ( 60, 80, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.21 Mb ( 1400, 244) NL pseudopotentials 4.44 Mb ( 700, 416) Each V/rho on FFT grid 0.22 Mb ( 14580) Each G-vector array 0.04 Mb ( 5612) G-vector shells 0.04 Mb ( 5498) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 20.85 Mb ( 1400, 976) Each subspace H/S matrix 0.91 Mb ( 244, 244) Each matrix 3.10 Mb ( 416, 2, 244) Arrays for rho mixing 1.78 Mb ( 14580, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 203.96917, renormalised to 204.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 15.2 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 65.7 secs total energy = -1848.89716671 Ry Harris-Foulkes estimate = -1857.87128064 Ry estimated scf accuracy < 10.64034213 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-03, avg # of iterations = 3.2 total cpu time spent up to now is 124.9 secs total energy = -1830.73901348 Ry Harris-Foulkes estimate = -1876.30376456 Ry estimated scf accuracy < 208.12251533 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-03, avg # of iterations = 3.7 total cpu time spent up to now is 181.2 secs total energy = -1855.14209579 Ry Harris-Foulkes estimate = -1857.07716186 Ry estimated scf accuracy < 6.01149735 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-03, avg # of iterations = 2.0 total cpu time spent up to now is 220.6 secs total energy = -1855.79114332 Ry Harris-Foulkes estimate = -1855.95499785 Ry estimated scf accuracy < 1.42182805 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 2.4 total cpu time spent up to now is 259.5 secs total energy = -1855.64549285 Ry Harris-Foulkes estimate = -1856.35537583 Ry estimated scf accuracy < 17.02051889 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-04, avg # of iterations = 1.0 total cpu time spent up to now is 293.8 secs total energy = -1855.65329697 Ry Harris-Foulkes estimate = -1855.79235766 Ry estimated scf accuracy < 0.92299854 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 1.0 total cpu time spent up to now is 328.0 secs total energy = -1855.57982637 Ry Harris-Foulkes estimate = -1855.68777368 Ry estimated scf accuracy < 1.87681312 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 2.2 total cpu time spent up to now is 365.2 secs total energy = -1855.57605825 Ry Harris-Foulkes estimate = -1855.64951716 Ry estimated scf accuracy < 4.40765353 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.52E-04, avg # of iterations = 1.2 total cpu time spent up to now is 400.0 secs total energy = -1855.59046388 Ry Harris-Foulkes estimate = -1855.60166048 Ry estimated scf accuracy < 0.17325390 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.49E-05, avg # of iterations = 5.2 total cpu time spent up to now is 444.3 secs total energy = -1855.57646623 Ry Harris-Foulkes estimate = -1855.59220830 Ry estimated scf accuracy < 0.06146298 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 3.4 total cpu time spent up to now is 485.7 secs total energy = -1855.57549400 Ry Harris-Foulkes estimate = -1855.58078880 Ry estimated scf accuracy < 0.09199838 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 2.7 total cpu time spent up to now is 524.2 secs total energy = -1855.57625801 Ry Harris-Foulkes estimate = -1855.57837369 Ry estimated scf accuracy < 0.16779007 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 559.3 secs total energy = -1855.57745199 Ry Harris-Foulkes estimate = -1855.57790238 Ry estimated scf accuracy < 0.06131163 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-05, avg # of iterations = 1.0 total cpu time spent up to now is 593.5 secs total energy = -1855.57755595 Ry Harris-Foulkes estimate = -1855.57765918 Ry estimated scf accuracy < 0.00517079 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-06, avg # of iterations = 1.7 total cpu time spent up to now is 629.4 secs total energy = -1855.57760565 Ry Harris-Foulkes estimate = -1855.57762718 Ry estimated scf accuracy < 0.00128341 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 663.8 secs total energy = -1855.57761321 Ry Harris-Foulkes estimate = -1855.57761939 Ry estimated scf accuracy < 0.00006185 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 698.0 secs total energy = -1855.57761531 Ry Harris-Foulkes estimate = -1855.57761771 Ry estimated scf accuracy < 0.00000937 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 2.0 total cpu time spent up to now is 735.5 secs total energy = -1855.57761613 Ry Harris-Foulkes estimate = -1855.57761686 Ry estimated scf accuracy < 0.00002386 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-09, avg # of iterations = 1.0 total cpu time spent up to now is 769.8 secs total energy = -1855.57761648 Ry Harris-Foulkes estimate = -1855.57761655 Ry estimated scf accuracy < 0.00000027 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.5 total cpu time spent up to now is 805.3 secs total energy = -1855.57761651 Ry Harris-Foulkes estimate = -1855.57761654 Ry estimated scf accuracy < 0.00000038 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 839.7 secs total energy = -1855.57761652 Ry Harris-Foulkes estimate = -1855.57761653 Ry estimated scf accuracy < 0.00000010 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 874.6 secs total energy = -1855.57761652 Ry Harris-Foulkes estimate = -1855.57761653 Ry estimated scf accuracy < 0.00000011 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 909.1 secs total energy = -1855.57761653 Ry Harris-Foulkes estimate = -1855.57761653 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-11, avg # of iterations = 1.0 total cpu time spent up to now is 943.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24811 PWs) bands (ev): -66.5395 -66.5395 -66.5390 -66.5390 -66.5382 -66.5382 -66.5382 -66.5382 -45.4136 -45.4136 -45.4122 -45.4122 -45.4121 -45.4121 -45.4118 -45.4118 -38.6439 -38.6439 -38.6368 -38.6368 -38.6334 -38.6334 -38.6260 -38.6260 -37.7122 -37.7122 -37.7108 -37.7108 -37.6965 -37.6965 -37.6950 -37.6950 -37.6237 -37.6237 -37.6201 -37.6201 -37.5978 -37.5978 -37.5942 -37.5942 -19.4776 -19.4776 -19.3020 -19.3020 -19.0367 -19.0367 -19.0145 -19.0145 -18.9671 -18.9671 -18.9108 -18.9108 -18.8251 -18.8251 -18.7864 -18.7864 -18.4384 -18.4384 -18.3864 -18.3864 -18.3253 -18.3253 -18.3049 -18.3049 -18.2779 -18.2779 -18.1218 -18.1218 -18.0660 -18.0660 -18.0189 -18.0189 -17.4419 -17.4419 -17.4237 -17.4237 -17.3842 -17.3842 -17.3574 -17.3574 -17.2902 -17.2902 -17.2834 -17.2834 -17.2347 -17.2347 -17.2251 -17.2251 -17.1671 -17.1671 -17.1239 -17.1239 -17.0641 -17.0641 -17.0557 -17.0557 -2.7536 -2.7536 -2.7495 -2.7495 -2.2114 -2.2114 -2.0519 -2.0519 -1.9845 -1.9845 -1.8874 -1.8874 -1.5962 -1.5962 -1.5777 -1.5777 -1.5078 -1.5078 -1.4233 -1.4233 -1.2601 -1.2601 -1.2491 -1.2491 -1.1739 -1.1739 -1.0490 -1.0490 -0.9362 -0.9362 -0.8552 -0.8552 -0.7717 -0.7717 -0.7553 -0.7553 -0.5319 -0.5319 -0.5132 -0.5132 -0.4596 -0.4596 -0.4496 -0.4496 -0.3829 -0.3829 -0.2187 -0.2187 -0.0814 -0.0814 -0.0306 -0.0306 -0.0214 -0.0214 0.0093 0.0093 0.2077 0.2077 0.2998 0.2998 0.3093 0.3093 0.3563 0.3563 0.5191 0.5191 0.5597 0.5597 0.6758 0.6758 0.6779 0.6779 0.7137 0.7137 0.7757 0.7757 0.8022 0.8022 0.8782 0.8782 0.8878 0.8878 0.9285 0.9285 0.9434 0.9434 1.0617 1.0617 1.2002 1.2002 1.3221 1.3221 1.3802 1.3802 1.4379 1.4379 5.3404 5.3404 5.3821 5.3821 5.5088 5.5088 5.5248 5.5248 5.6020 5.6020 5.7620 5.7620 5.8018 5.8018 5.9317 5.9317 5.9963 5.9963 6.0210 6.0210 6.0332 6.0332 6.1685 6.1685 6.9986 6.9986 7.1431 7.1431 7.4646 7.4646 7.4856 7.4856 8.2156 8.2156 8.5541 8.5541 8.5616 8.5616 8.7291 8.7291 9.0002 9.0002 12.1017 12.1017 12.1202 12.1202 12.2725 12.2725 12.7028 12.7028 13.4335 13.4335 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9116 0.9116 0.3563 0.3563 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2306 ( 24801 PWs) bands (ev): -66.5390 -66.5390 -66.5389 -66.5389 -66.5384 -66.5384 -66.5378 -66.5378 -45.4136 -45.4136 -45.4122 -45.4122 -45.4121 -45.4121 -45.4118 -45.4118 -38.6438 -38.6438 -38.6368 -38.6368 -38.6333 -38.6333 -38.6261 -38.6261 -37.7122 -37.7122 -37.7106 -37.7106 -37.6965 -37.6965 -37.6948 -37.6948 -37.6236 -37.6236 -37.6200 -37.6200 -37.5980 -37.5980 -37.5944 -37.5944 -19.4776 -19.4776 -19.3019 -19.3019 -19.0361 -19.0361 -19.0141 -19.0141 -18.9677 -18.9677 -18.9106 -18.9106 -18.8247 -18.8247 -18.7866 -18.7866 -18.4630 -18.4630 -18.3614 -18.3614 -18.3307 -18.3307 -18.3056 -18.3056 -18.2737 -18.2737 -18.1198 -18.1198 -18.0647 -18.0647 -18.0201 -18.0201 -17.4420 -17.4420 -17.4234 -17.4234 -17.3844 -17.3844 -17.3575 -17.3575 -17.2902 -17.2902 -17.2834 -17.2834 -17.2352 -17.2352 -17.2250 -17.2250 -17.1666 -17.1666 -17.1214 -17.1214 -17.0678 -17.0678 -17.0555 -17.0555 -2.7516 -2.7516 -2.7491 -2.7491 -2.2438 -2.2438 -2.0383 -2.0383 -1.9913 -1.9913 -1.8902 -1.8902 -1.6154 -1.6154 -1.5860 -1.5860 -1.5243 -1.5243 -1.4314 -1.4314 -1.2651 -1.2651 -1.2575 -1.2575 -1.1119 -1.1119 -1.0618 -1.0618 -0.9673 -0.9673 -0.8567 -0.8567 -0.7518 -0.7518 -0.7208 -0.7208 -0.6765 -0.6765 -0.5179 -0.5179 -0.4021 -0.4021 -0.3887 -0.3887 -0.3083 -0.3083 -0.1330 -0.1330 -0.0634 -0.0634 0.0268 0.0268 0.0521 0.0521 0.0659 0.0659 0.1579 0.1579 0.2276 0.2276 0.3052 0.3052 0.3729 0.3729 0.5505 0.5505 0.6076 0.6076 0.6427 0.6427 0.6523 0.6523 0.6953 0.6953 0.7210 0.7210 0.8098 0.8098 0.8277 0.8277 0.8734 0.8734 0.8741 0.8741 0.9343 0.9343 0.9960 0.9960 1.2687 1.2687 1.2898 1.2898 1.3841 1.3841 1.3875 1.3875 5.3495 5.3495 5.3978 5.3978 5.4959 5.4959 5.5271 5.5271 5.5867 5.5867 5.7580 5.7580 5.8065 5.8065 5.9381 5.9381 5.9889 5.9889 6.0267 6.0267 6.0334 6.0334 6.1795 6.1795 6.9930 6.9930 7.1541 7.1541 7.4886 7.4886 7.4985 7.4985 8.2190 8.2190 8.5323 8.5323 8.5581 8.5581 8.7316 8.7316 9.4417 9.4417 10.6245 10.6245 12.3270 12.3270 12.7113 12.7113 13.1714 13.1714 13.5766 13.5797 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9328 0.9328 0.2825 0.2825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2398-0.0494 ( 24801 PWs) bands (ev): -66.5395 -66.5395 -66.5391 -66.5391 -66.5378 -66.5378 -66.5375 -66.5375 -45.4133 -45.4133 -45.4126 -45.4126 -45.4121 -45.4121 -45.4118 -45.4118 -38.6418 -38.6418 -38.6381 -38.6381 -38.6319 -38.6319 -38.6280 -38.6280 -37.7118 -37.7118 -37.7110 -37.7110 -37.6959 -37.6959 -37.6951 -37.6951 -37.6175 -37.6175 -37.6136 -37.6136 -37.6045 -37.6045 -37.6008 -37.6008 -19.3931 -19.3931 -19.2226 -19.2226 -19.2009 -19.2009 -19.0562 -19.0562 -18.9377 -18.9377 -18.9144 -18.9144 -18.8133 -18.8133 -18.7940 -18.7940 -18.4107 -18.4107 -18.3621 -18.3621 -18.3542 -18.3542 -18.3050 -18.3050 -18.2562 -18.2562 -18.1442 -18.1442 -18.0955 -18.0955 -18.0401 -18.0401 -17.4332 -17.4332 -17.4221 -17.4221 -17.3681 -17.3681 -17.3532 -17.3532 -17.2808 -17.2808 -17.2662 -17.2662 -17.2107 -17.2107 -17.1965 -17.1965 -17.1572 -17.1572 -17.1465 -17.1465 -17.0995 -17.0995 -17.0837 -17.0837 -2.4732 -2.4732 -2.4531 -2.4531 -2.2147 -2.2147 -2.0376 -2.0376 -1.9597 -1.9597 -1.9117 -1.9117 -1.8349 -1.8349 -1.6406 -1.6406 -1.4369 -1.4369 -1.4016 -1.4016 -1.3600 -1.3600 -1.3245 -1.3245 -1.0439 -1.0439 -1.0105 -1.0105 -0.9461 -0.9461 -0.9353 -0.9353 -0.8702 -0.8702 -0.8513 -0.8513 -0.6801 -0.6801 -0.6093 -0.6093 -0.4801 -0.4801 -0.4095 -0.4095 -0.3940 -0.3940 -0.3814 -0.3814 -0.1735 -0.1735 -0.1417 -0.1417 -0.0181 -0.0181 0.0001 0.0001 0.1298 0.1298 0.2901 0.2901 0.3831 0.3831 0.4651 0.4651 0.6145 0.6145 0.6382 0.6382 0.6942 0.6942 0.7207 0.7207 0.7277 0.7277 0.7395 0.7395 0.8263 0.8263 0.8698 0.8698 0.8968 0.8968 0.9173 0.9173 0.9554 0.9554 1.0546 1.0546 1.2261 1.2261 1.2791 1.2791 1.4045 1.4045 1.4294 1.4294 5.4811 5.4811 5.5078 5.5078 5.5229 5.5229 5.5527 5.5527 5.6957 5.6957 5.7807 5.7807 5.8040 5.8040 5.9103 5.9103 5.9806 5.9806 6.0048 6.0048 6.0350 6.0350 6.0629 6.0629 7.2402 7.2402 7.4643 7.4643 7.4699 7.4699 7.5417 7.5417 7.8869 7.8869 8.3378 8.3378 8.5565 8.5565 8.5616 8.5616 9.5026 9.5026 10.8071 10.8071 12.0535 12.0535 12.5477 12.5477 12.6321 12.6321 13.3140 13.3140 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7230 0.7230 0.3212 0.3212 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2398 0.1812 ( 24785 PWs) bands (ev): -66.5394 -66.5394 -66.5385 -66.5385 -66.5381 -66.5381 -66.5371 -66.5371 -45.4133 -45.4133 -45.4126 -45.4126 -45.4121 -45.4121 -45.4118 -45.4118 -38.6416 -38.6416 -38.6379 -38.6379 -38.6319 -38.6319 -38.6282 -38.6282 -37.7116 -37.7116 -37.7108 -37.7108 -37.6961 -37.6961 -37.6951 -37.6951 -37.6173 -37.6173 -37.6137 -37.6137 -37.6044 -37.6044 -37.6010 -37.6010 -19.3930 -19.3930 -19.2226 -19.2226 -19.2012 -19.2012 -19.0559 -19.0559 -18.9370 -18.9370 -18.9140 -18.9140 -18.8133 -18.8133 -18.7941 -18.7941 -18.4252 -18.4252 -18.3670 -18.3670 -18.3476 -18.3476 -18.2969 -18.2969 -18.2550 -18.2550 -18.1429 -18.1429 -18.0942 -18.0942 -18.0380 -18.0380 -17.4334 -17.4334 -17.4224 -17.4224 -17.3680 -17.3680 -17.3533 -17.3533 -17.2810 -17.2810 -17.2661 -17.2661 -17.2115 -17.2115 -17.1967 -17.1967 -17.1578 -17.1578 -17.1466 -17.1466 -17.0993 -17.0993 -17.0834 -17.0834 -2.4873 -2.4873 -2.4511 -2.4511 -2.2326 -2.2326 -2.0401 -2.0401 -1.9635 -1.9635 -1.9203 -1.9203 -1.8339 -1.8339 -1.6378 -1.6378 -1.4514 -1.4514 -1.4353 -1.4353 -1.3745 -1.3745 -1.2989 -1.2989 -1.0635 -1.0635 -1.0157 -1.0157 -0.9449 -0.9449 -0.9109 -0.9109 -0.8795 -0.8795 -0.7799 -0.7799 -0.6448 -0.6448 -0.5987 -0.5987 -0.4667 -0.4667 -0.4249 -0.4249 -0.3176 -0.3176 -0.2922 -0.2922 -0.2403 -0.2403 -0.1474 -0.1474 0.0126 0.0126 0.0337 0.0337 0.1843 0.1843 0.2450 0.2450 0.4013 0.4013 0.4141 0.4141 0.5606 0.5606 0.6029 0.6029 0.6417 0.6417 0.6643 0.6643 0.7019 0.7019 0.7943 0.7943 0.8364 0.8364 0.8473 0.8473 0.9112 0.9112 0.9397 0.9397 0.9720 0.9720 0.9956 0.9956 1.2601 1.2601 1.3183 1.3183 1.3547 1.3547 1.3948 1.3948 5.4668 5.4668 5.5118 5.5118 5.5286 5.5286 5.5609 5.5609 5.6974 5.6974 5.7839 5.7839 5.8040 5.8040 5.9025 5.9025 5.9763 5.9763 6.0062 6.0062 6.0473 6.0473 6.0746 6.0746 7.2458 7.2458 7.4798 7.4798 7.4810 7.4810 7.5446 7.5446 7.9206 7.9206 8.3264 8.3264 8.5448 8.5448 8.5457 8.5457 9.7318 9.7318 11.2227 11.2227 11.2812 11.2812 11.5615 11.5615 13.4359 13.4359 13.8461 13.8461 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.6746 0.6746 0.3212 0.3212 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 0.0000 0.0000 0.0000 0.0000 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 0.2398-0.2801 ( 24784 PWs) bands (ev): -66.5388 -66.5388 -66.5386 -66.5386 -66.5382 -66.5382 -66.5373 -66.5373 -45.4133 -45.4133 -45.4126 -45.4126 -45.4121 -45.4121 -45.4118 -45.4118 -38.6417 -38.6417 -38.6379 -38.6379 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-0.5994 -0.4869 -0.4869 -0.4342 -0.4342 -0.2298 -0.2298 -0.2118 -0.2118 -0.1687 -0.1687 -0.1568 -0.1568 -0.0545 -0.0545 0.0008 0.0008 0.1206 0.1206 0.3037 0.3037 0.3800 0.3800 0.4449 0.4449 0.5767 0.5767 0.6183 0.6183 0.6469 0.6469 0.6521 0.6521 0.6645 0.6645 0.7738 0.7738 0.8359 0.8359 0.8583 0.8583 0.8965 0.8965 0.9349 0.9349 0.9578 0.9578 1.0180 1.0180 1.2601 1.2601 1.3008 1.3008 1.3637 1.3637 1.3995 1.3995 5.4866 5.4866 5.5025 5.5025 5.5245 5.5245 5.5616 5.5616 5.6864 5.6864 5.7924 5.7924 5.8098 5.8098 5.8915 5.8915 5.9739 5.9739 6.0110 6.0110 6.0355 6.0355 6.0845 6.0845 7.2554 7.2554 7.4790 7.4790 7.4933 7.4933 7.5366 7.5366 7.8906 7.8906 8.3382 8.3382 8.5333 8.5333 8.5567 8.5567 10.0442 10.0442 10.7133 10.7133 10.8491 10.8491 12.2989 12.2989 13.5557 13.5557 13.8271 13.8271 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.5261 0.5261 0.2352 0.2352 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 24767 PWs) bands (ev): -66.5392 -66.5392 -66.5382 -66.5382 -66.5375 -66.5375 -66.5372 -66.5372 -45.4134 -45.4134 -45.4125 -45.4125 -45.4121 -45.4121 -45.4118 -45.4118 -38.6425 -38.6425 -38.6365 -38.6365 -38.6335 -38.6335 -38.6273 -38.6273 -37.7099 -37.7099 -37.7085 -37.7085 -37.6987 -37.6987 -37.6971 -37.6971 -37.6231 -37.6231 -37.6203 -37.6203 -37.5972 -37.5972 -37.5945 -37.5945 -19.4517 -19.4517 -19.3280 -19.3280 -19.0060 -19.0060 -18.9934 -18.9934 -18.9726 -18.9726 -18.8984 -18.8984 -18.8392 -18.8392 -18.8226 -18.8226 -18.3877 -18.3877 -18.3769 -18.3769 -18.3306 -18.3306 -18.2947 -18.2947 -18.2715 -18.2715 -18.1334 -18.1334 -18.0980 -18.0980 -18.0749 -18.0749 -17.4402 -17.4402 -17.4121 -17.4121 -17.3954 -17.3954 -17.3561 -17.3561 -17.2886 -17.2886 -17.2732 -17.2732 -17.2556 -17.2556 -17.2043 -17.2043 -17.1715 -17.1715 -17.1190 -17.1190 -17.0637 -17.0637 -17.0593 -17.0593 -2.7554 -2.7554 -2.7527 -2.7527 -2.1615 -2.1615 -2.0696 -2.0696 -2.0066 -2.0066 -1.9455 -1.9455 -1.6585 -1.6585 -1.6158 -1.6158 -1.4892 -1.4892 -1.3030 -1.3030 -1.2878 -1.2878 -1.0994 -1.0994 -1.0531 -1.0531 -1.0127 -1.0127 -0.9306 -0.9306 -0.8028 -0.8028 -0.7992 -0.7992 -0.6921 -0.6921 -0.5459 -0.5459 -0.5334 -0.5334 -0.5119 -0.5119 -0.2450 -0.2450 -0.2185 -0.2185 -0.0948 -0.0948 -0.0653 -0.0653 -0.0502 -0.0502 -0.0371 -0.0371 0.1023 0.1023 0.1821 0.1821 0.2070 0.2070 0.3349 0.3349 0.3858 0.3858 0.4049 0.4049 0.4772 0.4772 0.5676 0.5676 0.6071 0.6071 0.6283 0.6283 0.7699 0.7699 0.8286 0.8286 0.8508 0.8508 0.8661 0.8661 0.8713 0.8713 0.9090 0.9090 1.0237 1.0237 1.1168 1.1168 1.2319 1.2319 1.2731 1.2731 1.3224 1.3224 5.3489 5.3489 5.3818 5.3818 5.5843 5.5843 5.6182 5.6182 5.6321 5.6321 5.7617 5.7617 5.7761 5.7761 5.8943 5.8943 5.9527 5.9527 6.0281 6.0281 6.0617 6.0617 6.1634 6.1634 7.0075 7.0075 7.0813 7.0813 7.5225 7.5225 7.6146 7.6146 8.0959 8.0959 8.3307 8.3307 8.5702 8.5702 8.7484 8.7484 9.5193 9.5193 12.2594 12.2594 12.4362 12.4362 12.5197 12.5197 12.6832 12.6832 12.9776 12.9776 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9137 0.9137 0.7852 0.7852 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2306 ( 24772 PWs) bands (ev): -66.5389 -66.5389 -66.5386 -66.5386 -66.5377 -66.5377 -66.5374 -66.5374 -45.4134 -45.4134 -45.4125 -45.4125 -45.4121 -45.4121 -45.4118 -45.4118 -38.6425 -38.6425 -38.6365 -38.6365 -38.6335 -38.6335 -38.6274 -38.6274 -37.7099 -37.7099 -37.7085 -37.7085 -37.6987 -37.6987 -37.6972 -37.6972 -37.6230 -37.6230 -37.6203 -37.6203 -37.5973 -37.5973 -37.5946 -37.5946 -19.4520 -19.4520 -19.3281 -19.3281 -19.0058 -19.0058 -18.9934 -18.9934 -18.9728 -18.9728 -18.8985 -18.8985 -18.8398 -18.8398 -18.8241 -18.8241 -18.4066 -18.4066 -18.3576 -18.3576 -18.3255 -18.3255 -18.3058 -18.3058 -18.2574 -18.2574 -18.1358 -18.1358 -18.1101 -18.1101 -18.0631 -18.0631 -17.4402 -17.4402 -17.4123 -17.4123 -17.3955 -17.3955 -17.3566 -17.3566 -17.2886 -17.2886 -17.2732 -17.2732 -17.2561 -17.2561 -17.2049 -17.2049 -17.1731 -17.1731 -17.1184 -17.1184 -17.0639 -17.0639 -17.0595 -17.0595 -2.7545 -2.7545 -2.7529 -2.7529 -2.1767 -2.1767 -2.0539 -2.0539 -2.0023 -2.0023 -1.9450 -1.9450 -1.6573 -1.6573 -1.6180 -1.6180 -1.4918 -1.4918 -1.3158 -1.3158 -1.2930 -1.2930 -1.0931 -1.0931 -1.0637 -1.0637 -0.9994 -0.9994 -0.9438 -0.9438 -0.8414 -0.8414 -0.8108 -0.8108 -0.6541 -0.6541 -0.5632 -0.5632 -0.5233 -0.5233 -0.4938 -0.4938 -0.2923 -0.2923 -0.1504 -0.1504 -0.1147 -0.1147 -0.0719 -0.0719 -0.0380 -0.0380 0.0390 0.0390 0.1103 0.1103 0.1434 0.1434 0.2778 0.2778 0.3265 0.3265 0.3461 0.3461 0.4198 0.4198 0.4663 0.4663 0.5355 0.5355 0.6527 0.6527 0.6869 0.6869 0.7185 0.7185 0.8077 0.8077 0.8319 0.8319 0.8524 0.8524 0.8887 0.8887 0.9408 0.9408 0.9972 0.9972 1.1492 1.1492 1.1833 1.1833 1.2615 1.2615 1.2849 1.2849 5.3454 5.3454 5.3816 5.3816 5.5766 5.5766 5.6181 5.6181 5.6408 5.6408 5.7678 5.7678 5.7848 5.7848 5.8923 5.8923 5.9620 5.9620 6.0136 6.0136 6.0575 6.0575 6.1700 6.1700 7.0009 7.0009 7.0859 7.0859 7.5264 7.5264 7.5923 7.5923 8.0999 8.0999 8.2984 8.2984 8.5741 8.5741 8.7517 8.7517 9.9464 9.9464 11.0569 11.0569 12.5728 12.5728 12.7451 12.7451 12.9643 12.9643 13.3103 13.3103 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8713 0.8713 0.6600 0.6600 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2398-0.0494 ( 24776 PWs) bands (ev): -66.5388 -66.5388 -66.5385 -66.5385 -66.5378 -66.5378 -66.5374 -66.5374 -45.4131 -45.4131 -45.4125 -45.4125 -45.4122 -45.4122 -45.4119 -45.4119 -38.6404 -38.6404 -38.6366 -38.6366 -38.6333 -38.6333 -38.6294 -38.6294 -37.7095 -37.7095 -37.7087 -37.7087 -37.6983 -37.6983 -37.6974 -37.6974 -37.6167 -37.6167 -37.6142 -37.6142 -37.6038 -37.6038 -37.6012 -37.6012 -19.3670 -19.3670 -19.2486 -19.2486 -19.1704 -19.1704 -19.0714 -19.0714 -18.9190 -18.9190 -18.9010 -18.9010 -18.8285 -18.8285 -18.8175 -18.8175 -18.3699 -18.3699 -18.3534 -18.3534 -18.3226 -18.3226 -18.3024 -18.3024 -18.2657 -18.2657 -18.1694 -18.1694 -18.1229 -18.1229 -18.0873 -18.0873 -17.4338 -17.4338 -17.4047 -17.4047 -17.3912 -17.3912 -17.3423 -17.3423 -17.2839 -17.2839 -17.2481 -17.2481 -17.2250 -17.2250 -17.1888 -17.1888 -17.1672 -17.1672 -17.1348 -17.1348 -17.1032 -17.1032 -17.0857 -17.0857 -2.4698 -2.4698 -2.4595 -2.4595 -2.1714 -2.1714 -2.0700 -2.0700 -1.9953 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12.8090 12.8090 13.0662 13.0662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.9061 0.9061 0.1887 0.1887 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2398 0.1812 ( 24770 PWs) bands (ev): -66.5386 -66.5386 -66.5382 -66.5382 -66.5381 -66.5381 -66.5374 -66.5374 -45.4131 -45.4131 -45.4125 -45.4125 -45.4122 -45.4122 -45.4119 -45.4119 -38.6404 -38.6404 -38.6365 -38.6365 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0.0000 0.0000 k =-0.5000 0.0000 0.2306 ( 24762 PWs) bands (ev): -66.5384 -66.5384 -66.5382 -66.5382 -66.5379 -66.5379 -66.5377 -66.5377 -45.4130 -45.4130 -45.4129 -45.4129 -45.4119 -45.4119 -45.4119 -45.4119 -38.6392 -38.6392 -38.6392 -38.6392 -38.6308 -38.6308 -38.6308 -38.6308 -37.7046 -37.7046 -37.7046 -37.7046 -37.7028 -37.7028 -37.7027 -37.7027 -37.6215 -37.6215 -37.6214 -37.6214 -37.5958 -37.5958 -37.5958 -37.5958 -19.3904 -19.3904 -19.3904 -19.3904 -18.9882 -18.9882 -18.9882 -18.9882 -18.9031 -18.9031 -18.9030 -18.9030 -18.8701 -18.8701 -18.8700 -18.8700 -18.3385 -18.3385 -18.3377 -18.3377 -18.3224 -18.3224 -18.3219 -18.3219 -18.2093 -18.2093 -18.2090 -18.2090 -18.1260 -18.1260 -18.1259 -18.1259 -17.4257 -17.4257 -17.4256 -17.4256 -17.3768 -17.3768 -17.3767 -17.3767 -17.2765 -17.2765 -17.2765 -17.2765 -17.2357 -17.2357 -17.2355 -17.2355 -17.1441 -17.1441 -17.1441 -17.1441 -17.0580 -17.0580 -17.0577 -17.0577 -2.7575 -2.7575 -2.7575 -2.7575 -2.1088 -2.1088 -2.1087 -2.1087 -1.9780 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13.2129 13.2129 13.2131 13.2131 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 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0.0000 0.0000 k = 0.2500-0.0000-0.2306 ( 24772 PWs) bands (ev): -66.5391 -66.5391 -66.5381 -66.5381 -66.5379 -66.5379 -66.5374 -66.5374 -45.4134 -45.4134 -45.4125 -45.4125 -45.4121 -45.4121 -45.4118 -45.4118 -38.6425 -38.6425 -38.6365 -38.6365 -38.6335 -38.6335 -38.6274 -38.6274 -37.7099 -37.7099 -37.7085 -37.7085 -37.6987 -37.6987 -37.6972 -37.6972 -37.6230 -37.6230 -37.6203 -37.6203 -37.5973 -37.5973 -37.5946 -37.5946 -19.4520 -19.4520 -19.3281 -19.3281 -19.0058 -19.0058 -18.9934 -18.9934 -18.9728 -18.9728 -18.8985 -18.8985 -18.8398 -18.8398 -18.8241 -18.8241 -18.4066 -18.4066 -18.3576 -18.3576 -18.3255 -18.3255 -18.3058 -18.3058 -18.2574 -18.2574 -18.1358 -18.1358 -18.1101 -18.1101 -18.0631 -18.0631 -17.4402 -17.4402 -17.4123 -17.4123 -17.3955 -17.3955 -17.3566 -17.3566 -17.2886 -17.2886 -17.2732 -17.2732 -17.2561 -17.2561 -17.2049 -17.2049 -17.1731 -17.1731 -17.1184 -17.1184 -17.0639 -17.0639 -17.0595 -17.0595 -2.7545 -2.7545 -2.7529 -2.7529 -2.1766 -2.1766 -2.0539 -2.0539 -2.0023 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12.9643 12.9643 13.3103 13.3103 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8712 0.8712 0.6599 0.6599 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 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2398 0.0494 ( 24776 PWs) bands (ev): -66.5388 -66.5388 -66.5385 -66.5385 -66.5378 -66.5378 -66.5374 -66.5374 -45.4131 -45.4131 -45.4125 -45.4125 -45.4122 -45.4122 -45.4119 -45.4119 -38.6404 -38.6404 -38.6366 -38.6366 -38.6333 -38.6333 -38.6294 -38.6294 -37.7095 -37.7095 -37.7087 -37.7087 -37.6983 -37.6983 -37.6974 -37.6974 -37.6167 -37.6167 -37.6142 -37.6142 -37.6038 -37.6038 -37.6012 -37.6012 -19.3670 -19.3670 -19.2486 -19.2486 -19.1704 -19.1704 -19.0714 -19.0714 -18.9190 -18.9190 -18.9011 -18.9011 -18.8285 -18.8285 -18.8175 -18.8175 -18.3699 -18.3699 -18.3534 -18.3534 -18.3226 -18.3226 -18.3024 -18.3024 -18.2656 -18.2656 -18.1694 -18.1694 -18.1229 -18.1229 -18.0873 -18.0873 -17.4338 -17.4338 -17.4047 -17.4047 -17.3912 -17.3912 -17.3423 -17.3423 -17.2839 -17.2839 -17.2481 -17.2481 -17.2250 -17.2250 -17.1888 -17.1888 -17.1672 -17.1672 -17.1348 -17.1348 -17.1032 -17.1032 -17.0857 -17.0857 -2.4698 -2.4698 -2.4595 -2.4595 -2.1714 -2.1714 -2.0700 -2.0700 -1.9952 -1.9952 -1.9625 -1.9625 -1.7991 -1.7991 -1.6610 -1.6610 -1.4897 -1.4897 -1.4382 -1.4382 -1.2630 -1.2630 -1.1026 -1.1026 -1.0432 -1.0432 -0.9985 -0.9985 -0.9482 -0.9482 -0.9100 -0.9100 -0.8071 -0.8071 -0.7482 -0.7482 -0.6602 -0.6602 -0.6226 -0.6226 -0.4702 -0.4702 -0.3798 -0.3798 -0.3512 -0.3512 -0.2451 -0.2451 -0.1327 -0.1327 -0.0150 -0.0150 0.0015 0.0015 0.0824 0.0824 0.1453 0.1453 0.2470 0.2470 0.2826 0.2826 0.3774 0.3774 0.4732 0.4732 0.5146 0.5146 0.6164 0.6164 0.6583 0.6583 0.6791 0.6791 0.7319 0.7319 0.8282 0.8282 0.8450 0.8450 0.9019 0.9019 0.9241 0.9241 0.9707 0.9707 1.0345 1.0345 1.1344 1.1344 1.1958 1.1958 1.2923 1.2923 1.3132 1.3132 5.4883 5.4883 5.5164 5.5164 5.6093 5.6093 5.6418 5.6418 5.7182 5.7182 5.7629 5.7629 5.8136 5.8136 5.8707 5.8707 5.9393 5.9393 6.0113 6.0113 6.0184 6.0184 6.0655 6.0655 7.2717 7.2717 7.3371 7.3371 7.5058 7.5058 7.7210 7.7210 7.8856 7.8856 8.3369 8.3369 8.3757 8.3757 8.4328 8.4328 9.9774 9.9774 11.1706 11.1706 12.3196 12.3196 12.6928 12.6928 12.8090 12.8090 13.0662 13.0662 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9962 0.9962 0.9061 0.9061 0.1886 0.1886 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2398-0.1812 ( 24770 PWs) bands (ev): -66.5388 -66.5388 -66.5380 -66.5380 -66.5379 -66.5379 -66.5376 -66.5376 -45.4131 -45.4131 -45.4125 -45.4125 -45.4122 -45.4122 -45.4119 -45.4119 -38.6404 -38.6404 -38.6365 -38.6365 -38.6333 -38.6333 -38.6295 -38.6295 -37.7094 -37.7094 -37.7087 -37.7087 -37.6984 -37.6984 -37.6975 -37.6975 -37.6167 -37.6167 -37.6141 -37.6141 -37.6037 -37.6037 -37.6013 -37.6013 -19.3670 -19.3670 -19.2488 -19.2488 -19.1709 -19.1709 -19.0715 -19.0715 -18.9191 -18.9191 -18.9013 -18.9013 -18.8289 -18.8289 -18.8183 -18.8183 -18.3800 -18.3800 -18.3599 -18.3599 -18.3112 -18.3112 -18.2908 -18.2908 -18.2678 -18.2678 -18.1625 -18.1625 -18.1239 -18.1239 -18.0922 -18.0922 -17.4340 -17.4340 -17.4049 -17.4049 -17.3913 -17.3913 -17.3425 -17.3425 -17.2841 -17.2841 -17.2486 -17.2486 -17.2251 -17.2251 -17.1897 -17.1897 -17.1671 -17.1671 -17.1351 -17.1351 -17.1033 -17.1033 -17.0858 -17.0858 -2.4763 -2.4763 -2.4555 -2.4555 -2.1822 -2.1822 -2.0589 -2.0589 -1.9899 -1.9899 -1.9596 -1.9596 -1.8046 -1.8046 -1.6583 -1.6583 -1.4727 -1.4727 -1.4333 -1.4333 -1.2776 -1.2776 -1.1023 -1.1023 -1.0606 -1.0606 -1.0151 -1.0151 -0.9443 -0.9443 -0.9111 -0.9111 -0.8054 -0.8054 -0.7105 -0.7105 -0.6651 -0.6651 -0.6299 -0.6299 -0.5297 -0.5297 -0.4853 -0.4853 -0.3532 -0.3532 -0.2239 -0.2239 -0.0399 -0.0399 0.0246 0.0246 0.0412 0.0412 0.1221 0.1221 0.2250 0.2250 0.2465 0.2465 0.2941 0.2941 0.3364 0.3364 0.4625 0.4625 0.4984 0.4984 0.6141 0.6141 0.6431 0.6431 0.6975 0.6975 0.7182 0.7182 0.8075 0.8075 0.8420 0.8420 0.8907 0.8907 0.9454 0.9454 0.9663 0.9663 1.0062 1.0062 1.1421 1.1421 1.2055 1.2055 1.2529 1.2529 1.2828 1.2828 5.4865 5.4865 5.5168 5.5168 5.6133 5.6133 5.6419 5.6419 5.7264 5.7264 5.7682 5.7682 5.8152 5.8152 5.8673 5.8673 5.9359 5.9359 6.0081 6.0081 6.0229 6.0229 6.0710 6.0710 7.2677 7.2677 7.3315 7.3315 7.4990 7.4990 7.7212 7.7212 7.8890 7.8890 8.3299 8.3299 8.3737 8.3737 8.4385 8.4385 10.1923 10.1923 11.6164 11.6164 11.6390 11.6390 11.9011 11.9011 12.9191 12.9191 13.4537 13.4537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9930 0.9930 0.8677 0.8677 0.1716 0.1716 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2398 0.2801 ( 24788 PWs) bands (ev): -66.5393 -66.5393 -66.5384 -66.5384 -66.5383 -66.5383 -66.5374 -66.5374 -45.4131 -45.4131 -45.4125 -45.4125 -45.4122 -45.4122 -45.4119 -45.4119 -38.6405 -38.6405 -38.6366 -38.6366 -38.6334 -38.6334 -38.6294 -38.6294 -37.7094 -37.7094 -37.7088 -37.7088 -37.6983 -37.6983 -37.6976 -37.6976 -37.6169 -37.6169 -37.6142 -37.6142 -37.6038 -37.6038 -37.6012 -37.6012 -19.3674 -19.3674 -19.2485 -19.2485 -19.1703 -19.1703 -19.0719 -19.0719 -18.9192 -18.9192 -18.9012 -18.9012 -18.8291 -18.8291 -18.8185 -18.8185 -18.3866 -18.3866 -18.3407 -18.3407 -18.3293 -18.3293 -18.2866 -18.2866 -18.2616 -18.2616 -18.1732 -18.1732 -18.1264 -18.1264 -18.0839 -18.0839 -17.4340 -17.4340 -17.4047 -17.4047 -17.3914 -17.3914 -17.3426 -17.3426 -17.2841 -17.2841 -17.2485 -17.2485 -17.2252 -17.2252 -17.1894 -17.1894 -17.1682 -17.1682 -17.1344 -17.1344 -17.1032 -17.1032 -17.0860 -17.0860 -2.4762 -2.4762 -2.4533 -2.4533 -2.1865 -2.1865 -2.0542 -2.0542 -1.9893 -1.9893 -1.9645 -1.9645 -1.8046 -1.8046 -1.6560 -1.6560 -1.4986 -1.4986 -1.4350 -1.4350 -1.2790 -1.2790 -1.1116 -1.1116 -1.0459 -1.0459 -0.9647 -0.9647 -0.9421 -0.9421 -0.8872 -0.8872 -0.8616 -0.8616 -0.6892 -0.6892 -0.6665 -0.6665 -0.5916 -0.5916 -0.5312 -0.5312 -0.4462 -0.4462 -0.3738 -0.3738 -0.2984 -0.2984 -0.1011 -0.1011 -0.0460 -0.0460 0.1377 0.1377 0.1527 0.1527 0.2227 0.2227 0.2414 0.2414 0.2883 0.2883 0.3510 0.3510 0.4719 0.4719 0.5058 0.5058 0.5957 0.5957 0.6431 0.6431 0.6902 0.6902 0.7443 0.7443 0.7777 0.7777 0.8692 0.8692 0.9061 0.9061 0.9200 0.9200 0.9558 0.9558 1.0105 1.0105 1.1560 1.1560 1.1994 1.1994 1.2397 1.2397 1.2937 1.2937 5.4893 5.4893 5.5152 5.5152 5.6015 5.6015 5.6490 5.6490 5.7231 5.7231 5.7672 5.7672 5.8199 5.8199 5.8697 5.8697 5.9377 5.9377 6.0058 6.0058 6.0112 6.0112 6.0740 6.0740 7.2734 7.2734 7.3243 7.3243 7.5045 7.5045 7.7207 7.7207 7.8861 7.8861 8.3150 8.3150 8.3768 8.3768 8.4345 8.4345 10.5047 10.5047 11.1238 11.1238 11.2032 11.2032 12.6196 12.6196 13.0582 13.0582 13.4503 13.4504 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.8756 0.8756 0.1277 0.1277 0.0038 0.0038 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.7938 ev ! total energy = -1855.57761652 Ry Harris-Foulkes estimate = -1855.57761653 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1203.79189008 Ry hartree contribution = 687.44855229 Ry xc contribution = -292.14012590 Ry ewald contribution = -1047.09193292 Ry smearing contrib. (-TS) = -0.00221991 Ry convergence has been achieved in 24 iterations Writing output data file NaCrF4.save init_run : 20.03s CPU 14.28s WALL ( 1 calls) electrons : 1281.07s CPU 928.41s WALL ( 1 calls) Called by init_run: wfcinit : 18.41s CPU 13.17s WALL ( 1 calls) potinit : 0.38s CPU 0.30s WALL ( 1 calls) Called by electrons: c_bands : 955.41s CPU 759.66s WALL ( 24 calls) sum_band : 317.30s CPU 164.41s WALL ( 24 calls) v_of_rho : 0.61s CPU 0.31s WALL ( 25 calls) v_h : 0.05s CPU 0.02s WALL ( 25 calls) v_xc : 0.56s CPU 0.29s WALL ( 25 calls) newd : 6.35s CPU 3.28s WALL ( 25 calls) mix_rho : 0.93s CPU 0.48s WALL ( 24 calls) Called by c_bands: init_us_2 : 5.79s CPU 3.02s WALL ( 931 calls) cegterg : 902.03s CPU 731.27s WALL ( 456 calls) Called by sum_band: sum_band:bec : 5.36s CPU 2.71s WALL ( 456 calls) addusdens : 2.40s CPU 1.81s WALL ( 24 calls) Called by *egterg: h_psi : 595.30s CPU 437.25s WALL ( 1361 calls) s_psi : 44.25s CPU 44.13s WALL ( 1361 calls) g_psi : 1.76s CPU 1.83s WALL ( 886 calls) cdiaghg : 101.23s CPU 102.59s WALL ( 1342 calls) cegterg:over : 49.20s CPU 49.17s WALL ( 886 calls) cegterg:upda : 38.20s CPU 38.26s WALL ( 886 calls) cegterg:last : 21.78s CPU 21.79s WALL ( 456 calls) cdiaghg:chol : 6.69s CPU 6.87s WALL ( 1342 calls) cdiaghg:inve : 5.12s CPU 5.19s WALL ( 1342 calls) cdiaghg:para : 9.78s CPU 9.86s WALL ( 2684 calls) Called by h_psi: h_psi:vloc : 489.72s CPU 333.73s WALL ( 1361 calls) h_psi:vnl : 98.64s CPU 98.61s WALL ( 1361 calls) add_vuspsi : 47.12s CPU 47.11s WALL ( 1361 calls) General routines calbec : 119.94s CPU 86.38s WALL ( 1817 calls) fft : 1.54s CPU 0.79s WALL ( 759 calls) ffts : 0.52s CPU 0.26s WALL ( 196 calls) fftw : 680.79s CPU 424.50s WALL ( 1182728 calls) interpolate : 0.87s CPU 0.45s WALL ( 196 calls) Parallel routines fft_scatter : 193.34s CPU 140.84s WALL ( 1183683 calls) PWSCF : 21m57.26s CPU 16m 5.43s WALL This run was terminated on: 0:47:42 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=