Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:35 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 168 139 37 18292 13741 1913 Max 169 140 38 18297 13780 1920 Sum 6063 5011 1353 658593 495319 68981 bravais-lattice index = 14 lattice parameter (alat) = 15.3030 a.u. unit-cell volume = 6686.9824 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 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)= 15.303001 celldm(2)= 1.003952 celldm(3)= 1.858607 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.003952 0.000000 ) a(3) = ( 0.000000 0.000000 1.858607 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.996064 -0.000000 ) b(3) = ( 0.000000 0.000000 0.538037 ) PseudoPot. # 1 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) I 7.00 126.90450 I( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) 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 = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5019758 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9293035 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5019758 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9293035 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5019758 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9293035 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5019758 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9293035 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1793458), wk = 0.0416667 k( 3) = ( 0.0000000 0.2490160 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2490160 0.1793458), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4980320 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4980320 0.1793458), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.1793458), wk = 0.0833333 k( 9) = ( 0.2500000 0.2490160 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2490160 0.1793458), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4980320 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4980320 0.1793458), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.1793458), wk = 0.0416667 k( 15) = ( -0.5000000 0.2490160 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2490160 0.1793458), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4980320 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4980320 0.1793458), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 658593 G-vectors FFT dimensions: ( 90, 90, 180) Smooth grid: 495319 G-vectors FFT dimensions: ( 80, 81, 150) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 10.17 Mb ( 3470, 192) NL pseudopotentials 19.48 Mb ( 1735, 736) Each V/rho on FFT grid 0.62 Mb ( 40500) Each G-vector array 0.14 Mb ( 18296) G-vector shells 0.07 Mb ( 8979) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 40.66 Mb ( 3470, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 4.31 Mb ( 736, 2, 192) Arrays for rho mixing 4.94 Mb ( 40500, 8) Initial potential from superposition of free atoms starting charge 159.96451, renormalised to 160.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 31.4 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 7.1 total cpu time spent up to now is 225.3 secs total energy = -945.17925908 Ry Harris-Foulkes estimate = -945.25964999 Ry estimated scf accuracy < 0.23097696 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 310.1 secs total energy = -945.21393813 Ry Harris-Foulkes estimate = -945.21865024 Ry estimated scf accuracy < 0.01805851 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-05, avg # of iterations = 4.4 total cpu time spent up to now is 406.4 secs total energy = -945.21704848 Ry Harris-Foulkes estimate = -945.21724228 Ry estimated scf accuracy < 0.00203464 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 5.6 total cpu time spent up to now is 513.5 secs total energy = -945.21736950 Ry Harris-Foulkes estimate = -945.21762866 Ry estimated scf accuracy < 0.00054215 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 595.6 secs total energy = -945.21749110 Ry Harris-Foulkes estimate = -945.21749705 Ry estimated scf accuracy < 0.00001814 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 687.5 secs total energy = -945.21749880 Ry Harris-Foulkes estimate = -945.21749899 Ry estimated scf accuracy < 0.00000274 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 2.0 total cpu time spent up to now is 770.7 secs total energy = -945.21749958 Ry Harris-Foulkes estimate = -945.21749954 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.98E-11, avg # of iterations = 3.0 total cpu time spent up to now is 863.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 61905 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7676 -21.7676 -21.7676 -21.7676 -21.7675 -21.7675 -21.7674 -21.7674 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5850 -21.5850 -21.5850 -21.5850 -10.5420 -10.5420 -10.4113 -10.4113 -10.3972 -10.3972 -10.2944 -10.2944 -9.9273 -9.9273 -9.9214 -9.9214 -9.9196 -9.9196 -9.9164 -9.9164 -9.9123 -9.9123 -9.8901 -9.8901 -9.7973 -9.7973 -9.7965 -9.7965 -9.7456 -9.7456 -9.7454 -9.7454 -9.7427 -9.7427 -9.7293 -9.7293 -3.3312 -3.3312 -3.3194 -3.3194 -3.2596 -3.2596 -3.2498 -3.2498 -1.6856 -1.6856 -1.5886 -1.5886 -1.5591 -1.5591 -1.4379 -1.4379 -1.4267 -1.4267 -1.2583 -1.2583 -1.2271 -1.2271 -1.2104 -1.2104 -0.8753 -0.8753 -0.8365 -0.8365 -0.7446 -0.7446 -0.6812 -0.6812 -0.6328 -0.6328 -0.5593 -0.5593 -0.4675 -0.4675 -0.2543 -0.2543 -0.2523 -0.2523 -0.1722 -0.1722 -0.0762 -0.0762 0.0339 0.0339 0.0403 0.0403 0.2273 0.2273 0.2621 0.2621 0.2846 0.2846 0.3535 0.3535 0.3637 0.3637 0.4383 0.4383 0.4880 0.4880 0.6043 0.6043 0.6560 0.6560 0.6875 0.6875 0.7676 0.7676 0.8655 0.8655 0.8893 0.8893 0.9695 0.9695 1.0628 1.0628 1.1357 1.1357 1.1457 1.1457 1.2489 1.2489 1.2980 1.2980 1.3377 1.3377 1.3627 1.3627 1.4829 1.4829 1.4881 1.4881 4.8852 4.8852 5.0436 5.0436 5.1109 5.1109 5.1841 5.1841 5.4990 5.4990 5.5044 5.5044 6.2206 6.2206 6.2234 6.2234 6.2576 6.2576 6.3951 6.3951 6.4477 6.4477 6.5582 6.5582 6.5996 6.5996 6.6648 6.6648 6.7629 6.7630 6.7801 6.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1793 ( 61882 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7676 -21.7676 -21.7676 -21.7676 -21.7675 -21.7675 -21.7674 -21.7674 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5850 -21.5850 -21.5850 -21.5850 -10.5233 -10.5233 -10.4725 -10.4725 -10.3422 -10.3422 -10.3054 -10.3054 -9.9240 -9.9240 -9.9210 -9.9210 -9.9201 -9.9201 -9.9183 -9.9183 -9.9087 -9.9087 -9.8978 -9.8978 -9.7971 -9.7971 -9.7967 -9.7967 -9.7491 -9.7491 -9.7480 -9.7480 -9.7353 -9.7353 -9.7297 -9.7297 -3.3292 -3.3292 -3.3233 -3.3233 -3.2557 -3.2557 -3.2509 -3.2509 -1.6704 -1.6704 -1.6333 -1.6333 -1.4986 -1.4986 -1.4467 -1.4467 -1.3817 -1.3817 -1.2871 -1.2871 -1.2512 -1.2512 -1.2155 -1.2155 -0.9216 -0.9216 -0.8534 -0.8534 -0.7646 -0.7646 -0.6903 -0.6903 -0.6556 -0.6556 -0.6228 -0.6228 -0.3376 -0.3376 -0.2489 -0.2489 -0.1470 -0.1470 -0.1192 -0.1192 -0.0772 -0.0772 -0.0134 -0.0134 0.0050 0.0050 0.1415 0.1415 0.2737 0.2737 0.3088 0.3088 0.3418 0.3418 0.3745 0.3745 0.4863 0.4863 0.5236 0.5236 0.5709 0.5709 0.6287 0.6287 0.7157 0.7157 0.7744 0.7744 0.8783 0.8783 0.9138 0.9138 0.9809 0.9809 1.0808 1.0808 1.1214 1.1214 1.1562 1.1562 1.1866 1.1866 1.2321 1.2321 1.3699 1.3699 1.3925 1.3925 1.4450 1.4450 1.4550 1.4550 5.0043 5.0043 5.0250 5.0250 5.1306 5.1306 5.1944 5.1944 5.4807 5.4807 5.4962 5.4962 6.2052 6.2052 6.2181 6.2181 6.2775 6.2775 6.4192 6.4192 6.4487 6.4487 6.4929 6.4929 6.5011 6.5011 6.5430 6.5430 6.7835 6.7835 6.8958 6.8959 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2490-0.0000 ( 61860 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7674 -21.7674 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5850 -21.5850 -21.5850 -21.5850 -10.4978 -10.4978 -10.3831 -10.3831 -10.3724 -10.3724 -10.3066 -10.3066 -9.9827 -9.9827 -9.9579 -9.9579 -9.9511 -9.9511 -9.9069 -9.9069 -9.8822 -9.8822 -9.8673 -9.8673 -9.8462 -9.8462 -9.8192 -9.8192 -9.7405 -9.7405 -9.7393 -9.7393 -9.7391 -9.7391 -9.7294 -9.7294 -3.2495 -3.2495 -3.2349 -3.2349 -3.1958 -3.1958 -3.1883 -3.1883 -1.6157 -1.6157 -1.5603 -1.5603 -1.4923 -1.4923 -1.4336 -1.4336 -1.3567 -1.3567 -1.2619 -1.2619 -1.2284 -1.2284 -1.2026 -1.2026 -0.9628 -0.9628 -0.8376 -0.8376 -0.7897 -0.7897 -0.6707 -0.6707 -0.6287 -0.6287 -0.5498 -0.5498 -0.4747 -0.4747 -0.3555 -0.3555 -0.2273 -0.2273 -0.1840 -0.1840 -0.1462 -0.1462 0.0278 0.0278 0.0399 0.0399 0.1532 0.1532 0.2166 0.2166 0.2825 0.2825 0.3453 0.3453 0.4069 0.4069 0.4553 0.4553 0.4969 0.4969 0.5284 0.5284 0.6040 0.6040 0.6285 0.6285 0.7424 0.7424 0.7856 0.7856 0.8354 0.8354 0.9478 0.9478 0.9928 0.9928 1.0706 1.0706 1.0905 1.0905 1.2201 1.2201 1.2314 1.2314 1.2570 1.2570 1.3055 1.3055 1.3185 1.3185 1.4113 1.4113 5.2892 5.2892 5.3065 5.3065 5.3423 5.3423 5.3860 5.3860 5.6973 5.6973 5.7578 5.7578 6.2183 6.2183 6.3581 6.3581 6.4007 6.4007 6.5618 6.5618 6.6077 6.6077 6.6219 6.6219 6.6920 6.6920 6.7574 6.7574 6.7882 6.7882 6.9322 6.9325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2490 0.1793 ( 61920 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7676 -21.7676 -21.7676 -21.7676 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5850 -21.5850 -21.5850 -21.5850 -10.4808 -10.4808 -10.4354 -10.4354 -10.3318 -10.3318 -10.3110 -10.3110 -9.9806 -9.9806 -9.9738 -9.9738 -9.9220 -9.9220 -9.9030 -9.9030 -9.8932 -9.8932 -9.8848 -9.8848 -9.8354 -9.8354 -9.8238 -9.8238 -9.7417 -9.7417 -9.7405 -9.7405 -9.7341 -9.7341 -9.7298 -9.7298 -3.2472 -3.2472 -3.2400 -3.2400 -3.1928 -3.1928 -3.1878 -3.1878 -1.6064 -1.6064 -1.5757 -1.5757 -1.4543 -1.4543 -1.4229 -1.4229 -1.3695 -1.3695 -1.2830 -1.2830 -1.2273 -1.2273 -1.2023 -1.2023 -0.9576 -0.9576 -0.8677 -0.8677 -0.8310 -0.8310 -0.7458 -0.7458 -0.6147 -0.6147 -0.5637 -0.5637 -0.3614 -0.3614 -0.2856 -0.2856 -0.2040 -0.2040 -0.1646 -0.1646 -0.1201 -0.1201 -0.0298 -0.0298 0.0066 0.0066 0.0962 0.0962 0.2212 0.2212 0.2739 0.2739 0.3624 0.3624 0.3947 0.3947 0.4749 0.4749 0.5092 0.5092 0.5484 0.5484 0.6097 0.6097 0.6366 0.6366 0.7044 0.7044 0.8391 0.8391 0.8634 0.8634 0.9142 0.9142 1.0141 1.0141 1.0345 1.0345 1.0577 1.0577 1.1682 1.1682 1.2213 1.2213 1.2743 1.2743 1.3206 1.3206 1.3503 1.3503 1.3995 1.3995 5.2764 5.2764 5.2975 5.2975 5.4026 5.4026 5.4251 5.4251 5.6982 5.6982 5.7732 5.7732 6.2117 6.2117 6.2985 6.2985 6.3878 6.3878 6.4639 6.4639 6.5881 6.5881 6.6572 6.6572 6.6910 6.6910 6.7444 6.7444 6.7717 6.7717 6.8000 6.8000 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4980 0.0000 ( 61900 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -10.3908 -10.3908 -10.3908 -10.3908 -10.3461 -10.3461 -10.3461 -10.3461 -9.9965 -9.9965 -9.9965 -9.9965 -9.9484 -9.9484 -9.9484 -9.9484 -9.8635 -9.8635 -9.8635 -9.8635 -9.8616 -9.8616 -9.8616 -9.8616 -9.7374 -9.7374 -9.7374 -9.7374 -9.7327 -9.7327 -9.7327 -9.7327 -3.1451 -3.1451 -3.1451 -3.1451 -3.1364 -3.1364 -3.1364 -3.1364 -1.4961 -1.4961 -1.4961 -1.4961 -1.4062 -1.4062 -1.4062 -1.4062 -1.3209 -1.3209 -1.3209 -1.3209 -1.2434 -1.2434 -1.2434 -1.2434 -0.8472 -0.8472 -0.8472 -0.8472 -0.7527 -0.7527 -0.7527 -0.7527 -0.6589 -0.6589 -0.6589 -0.6589 -0.4495 -0.4495 -0.4495 -0.4495 -0.3055 -0.3055 -0.3055 -0.3055 -0.0212 -0.0212 -0.0212 -0.0212 0.1173 0.1173 0.1173 0.1173 0.1464 0.1464 0.1464 0.1464 0.2532 0.2532 0.2532 0.2532 0.4501 0.4501 0.4501 0.4501 0.5471 0.5471 0.5471 0.5471 0.7186 0.7186 0.7186 0.7186 0.7578 0.7578 0.7578 0.7578 0.9119 0.9119 0.9119 0.9119 1.0879 1.0879 1.0879 1.0879 1.1756 1.1756 1.1756 1.1756 1.2130 1.2130 1.2130 1.2130 1.3165 1.3165 1.3165 1.3165 5.5715 5.5715 5.5715 5.5715 5.5767 5.5767 5.5767 5.5767 6.2543 6.2543 6.2543 6.2543 6.2833 6.2833 6.2833 6.2833 6.3946 6.3946 6.3946 6.3946 6.4456 6.4456 6.4456 6.4456 6.7159 6.7159 6.7159 6.7159 6.9576 6.9576 6.9576 6.9576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.4980 0.1793 ( 61932 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -10.3807 -10.3807 -10.3807 -10.3807 -10.3585 -10.3585 -10.3585 -10.3585 -9.9819 -9.9819 -9.9819 -9.9819 -9.9577 -9.9577 -9.9577 -9.9577 -9.8651 -9.8651 -9.8651 -9.8651 -9.8646 -9.8646 -9.8646 -9.8646 -9.7355 -9.7355 -9.7355 -9.7355 -9.7331 -9.7331 -9.7331 -9.7331 -3.1429 -3.1429 -3.1429 -3.1429 -3.1385 -3.1385 -3.1385 -3.1385 -1.4722 -1.4722 -1.4722 -1.4722 -1.4270 -1.4270 -1.4270 -1.4270 -1.3202 -1.3202 -1.3202 -1.3202 -1.2526 -1.2526 -1.2526 -1.2526 -0.8505 -0.8505 -0.8505 -0.8505 -0.7663 -0.7663 -0.7663 -0.7663 -0.6386 -0.6386 -0.6386 -0.6386 -0.4685 -0.4685 -0.4685 -0.4685 -0.2471 -0.2471 -0.2471 -0.2471 -0.0166 -0.0166 -0.0166 -0.0166 0.0698 0.0698 0.0698 0.0698 0.1302 0.1302 0.1302 0.1302 0.2822 0.2822 0.2822 0.2822 0.4002 0.4002 0.4002 0.4002 0.6160 0.6160 0.6160 0.6160 0.6908 0.6908 0.6908 0.6908 0.7651 0.7651 0.7651 0.7651 0.8870 0.8870 0.8870 0.8870 1.0794 1.0794 1.0794 1.0794 1.1596 1.1596 1.1596 1.1596 1.2590 1.2590 1.2590 1.2590 1.3179 1.3179 1.3179 1.3179 5.5722 5.5722 5.5722 5.5722 5.5779 5.5779 5.5779 5.5779 6.1973 6.1973 6.1973 6.1973 6.2103 6.2103 6.2103 6.2103 6.4583 6.4583 6.4583 6.4583 6.5153 6.5153 6.5153 6.5153 6.7710 6.7710 6.7710 6.7710 6.8579 6.8579 6.8579 6.8579 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 61880 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 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0.4850 0.4850 0.5831 0.5831 0.6722 0.6722 0.7108 0.7108 0.7256 0.7256 0.8571 0.8571 0.8842 0.8842 0.9899 0.9899 1.0724 1.0724 1.0930 1.0930 1.1318 1.1318 1.1437 1.1437 1.2272 1.2272 1.2751 1.2751 1.3403 1.3403 1.3883 1.3883 1.4330 1.4330 4.9903 4.9903 5.0331 5.0331 5.1465 5.1465 5.1704 5.1704 5.5795 5.5795 5.7116 5.7116 6.0710 6.0710 6.1158 6.1158 6.2413 6.2413 6.3538 6.3538 6.4911 6.4911 6.5415 6.5415 6.5536 6.5536 6.7010 6.7010 6.8123 6.8123 6.8997 6.8997 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1793 ( 61892 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7676 -21.7676 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5850 -21.5850 -21.5850 -21.5850 -10.4912 -10.4912 -10.4482 -10.4482 -10.3527 -10.3527 -10.3331 -10.3331 -9.9286 -9.9286 -9.9145 -9.9145 -9.9033 -9.9033 -9.9025 -9.9025 -9.8954 -9.8954 -9.8850 -9.8850 -9.8156 -9.8156 -9.8154 -9.8154 -9.7821 -9.7821 -9.7707 -9.7707 -9.7352 -9.7352 -9.7333 -9.7333 -3.3164 -3.3164 -3.3117 -3.3117 -3.2311 -3.2311 -3.2274 -3.2274 -1.6126 -1.6126 -1.5792 -1.5792 -1.4818 -1.4818 -1.4272 -1.4272 -1.3557 -1.3557 -1.3336 -1.3336 -1.1976 -1.1976 -1.1771 -1.1771 -0.9443 -0.9443 -0.8751 -0.8751 -0.7496 -0.7496 -0.6966 -0.6966 -0.6333 -0.6333 -0.6037 -0.6037 -0.3732 -0.3732 -0.2561 -0.2561 -0.1940 -0.1940 -0.1170 -0.1170 -0.0622 -0.0622 -0.0281 -0.0281 0.0600 0.0600 0.1219 0.1219 0.2217 0.2217 0.2807 0.2807 0.3631 0.3631 0.4324 0.4324 0.4689 0.4689 0.4996 0.4996 0.5611 0.5611 0.6229 0.6229 0.7072 0.7072 0.7527 0.7527 0.8279 0.8279 0.9240 0.9240 0.9937 0.9937 1.0361 1.0361 1.0724 1.0724 1.1174 1.1174 1.1500 1.1500 1.2009 1.2009 1.2952 1.2952 1.3237 1.3237 1.4029 1.4029 1.4231 1.4231 4.9713 4.9713 5.0014 5.0014 5.1940 5.1940 5.2141 5.2141 5.5915 5.5915 5.6777 5.6777 6.0974 6.0974 6.1856 6.1856 6.2638 6.2638 6.3526 6.3526 6.4543 6.4543 6.5232 6.5232 6.5714 6.5714 6.5865 6.5865 6.8493 6.8493 6.9044 6.9044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2490-0.0000 ( 61938 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7676 -21.7676 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5850 -21.5850 -21.5850 -21.5850 -10.4664 -10.4664 -10.3718 -10.3718 -10.3651 -10.3651 -10.3245 -10.3245 -9.9809 -9.9809 -9.9453 -9.9453 -9.9410 -9.9410 -9.9079 -9.9079 -9.8923 -9.8923 -9.8606 -9.8606 -9.8540 -9.8540 -9.8287 -9.8287 -9.7760 -9.7760 -9.7556 -9.7556 -9.7385 -9.7385 -9.7312 -9.7312 -3.2343 -3.2343 -3.2230 -3.2230 -3.1663 -3.1663 -3.1600 -3.1600 -1.5640 -1.5640 -1.5324 -1.5324 -1.4511 -1.4511 -1.3883 -1.3883 -1.3353 -1.3353 -1.3104 -1.3104 -1.2091 -1.2091 -1.1741 -1.1741 -0.9582 -0.9582 -0.8767 -0.8767 -0.7669 -0.7669 -0.6896 -0.6896 -0.6312 -0.6312 -0.5817 -0.5817 -0.4612 -0.4612 -0.3536 -0.3536 -0.2121 -0.2121 -0.1315 -0.1315 -0.1005 -0.1005 0.0225 0.0225 0.0384 0.0384 0.1489 0.1489 0.2354 0.2354 0.2572 0.2572 0.3223 0.3223 0.3791 0.3791 0.4068 0.4068 0.4670 0.4670 0.4942 0.4942 0.5973 0.5973 0.6435 0.6435 0.7348 0.7348 0.8115 0.8115 0.8518 0.8518 0.9008 0.9008 0.9480 0.9480 1.0302 1.0302 1.0670 1.0670 1.0976 1.0976 1.1768 1.1768 1.2171 1.2171 1.2641 1.2641 1.3112 1.3112 1.3374 1.3374 5.2618 5.2618 5.3036 5.3036 5.3727 5.3727 5.4779 5.4779 5.7842 5.7842 5.9264 5.9264 6.1994 6.1994 6.2999 6.2999 6.3703 6.3703 6.4658 6.4658 6.5633 6.5633 6.6095 6.6095 6.7161 6.7161 6.7755 6.7755 6.8251 6.8251 6.8551 6.8551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2490 0.1793 ( 61951 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7676 -21.7676 -21.7676 -21.7676 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5850 -21.5850 -10.4517 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5.2664 5.4165 5.4165 5.4787 5.4787 5.8542 5.8542 5.9545 5.9545 6.1948 6.1948 6.3189 6.3189 6.3823 6.3823 6.4501 6.4501 6.5016 6.5016 6.5553 6.5553 6.7058 6.7058 6.7536 6.7536 6.7906 6.7906 6.8440 6.8440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4980 0.0000 ( 61902 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -10.3742 -10.3742 -10.3742 -10.3742 -10.3371 -10.3371 -10.3370 -10.3370 -9.9836 -9.9836 -9.9836 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6.4256 6.4256 6.4601 6.4601 6.5803 6.5803 6.6064 6.6064 6.6813 6.6813 6.7152 6.7152 6.9028 6.9028 6.9169 6.9169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.4980 0.1793 ( 61968 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -10.3656 -10.3656 -10.3656 -10.3656 -10.3471 -10.3471 -10.3471 -10.3471 -9.9792 -9.9792 -9.9792 -9.9792 -9.9748 -9.9748 -9.9748 -9.9748 -9.8689 -9.8689 -9.8688 -9.8688 -9.8572 -9.8572 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6.7943 6.7943 6.8184 6.8184 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4980 0.0000 ( 62004 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7676 -21.7676 -21.7676 -21.7676 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5922 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -10.3553 -10.3553 -10.3553 -10.3553 -10.3278 -10.3278 -10.3278 -10.3278 -10.0019 -10.0019 -10.0019 -10.0019 -9.9692 -9.9692 -9.9692 -9.9692 -9.8654 -9.8654 -9.8654 -9.8654 -9.8572 -9.8572 -9.8572 -9.8572 -9.7640 -9.7640 -9.7640 -9.7640 -9.7549 -9.7549 -9.7549 -9.7549 -3.1061 -3.1061 -3.1061 -3.1061 -3.0750 -3.0750 -3.0750 -3.0750 -1.4536 -1.4536 -1.4536 -1.4536 -1.4002 -1.4002 -1.4002 -1.4002 -1.2445 -1.2445 -1.2445 -1.2445 -1.1649 -1.1649 -1.1649 -1.1649 -0.8508 -0.8508 -0.8508 -0.8508 -0.8011 -0.8011 -0.8011 -0.8011 -0.6640 -0.6640 -0.6640 -0.6640 -0.4759 -0.4759 -0.4759 -0.4759 -0.1954 -0.1954 -0.1954 -0.1954 -0.0721 -0.0721 -0.0721 -0.0721 0.0740 0.0740 0.0740 0.0740 0.1382 0.1382 0.1382 0.1382 0.3415 0.3415 0.3415 0.3415 0.4270 0.4270 0.4270 0.4270 0.5613 0.5613 0.5613 0.5613 0.6223 0.6223 0.6223 0.6223 0.7694 0.7694 0.7694 0.7694 0.8495 0.8495 0.8495 0.8495 0.9329 0.9329 0.9329 0.9329 1.0278 1.0278 1.0278 1.0278 1.1254 1.1254 1.1254 1.1254 1.2419 1.2419 1.2419 1.2419 5.5842 5.5842 5.5842 5.5842 5.6442 5.6442 5.6442 5.6442 6.3023 6.3023 6.3023 6.3023 6.4124 6.4124 6.4124 6.4124 6.4298 6.4298 6.4298 6.4298 6.7257 6.7257 6.7257 6.7257 6.8566 6.8566 6.8566 6.8566 6.8963 6.8963 6.8963 6.8963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000-0.4980 0.1793 ( 61928 PWs) bands (ev): -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -49.7342 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.7675 -21.5922 -21.5922 -21.5922 -21.5922 -21.5921 -21.5921 -21.5921 -21.5921 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -21.5851 -10.3487 -10.3487 -10.3487 -10.3487 -10.3350 -10.3350 -10.3350 -10.3350 -9.9951 -9.9951 -9.9951 -9.9951 -9.9791 -9.9791 -9.9791 -9.9791 -9.8595 -9.8595 -9.8595 -9.8595 -9.8556 -9.8556 -9.8556 -9.8556 -9.7636 -9.7636 -9.7636 -9.7636 -9.7589 -9.7589 -9.7589 -9.7589 -3.0984 -3.0984 -3.0984 -3.0984 -3.0828 -3.0828 -3.0828 -3.0828 -1.4434 -1.4434 -1.4434 -1.4434 -1.4178 -1.4178 -1.4178 -1.4178 -1.2266 -1.2266 -1.2266 -1.2266 -1.1746 -1.1746 -1.1746 -1.1746 -0.8357 -0.8357 -0.8357 -0.8357 -0.8012 -0.8012 -0.8012 -0.8012 -0.6693 -0.6693 -0.6693 -0.6693 -0.4928 -0.4928 -0.4928 -0.4928 -0.1800 -0.1800 -0.1800 -0.1800 -0.0943 -0.0943 -0.0943 -0.0943 0.0670 0.0670 0.0670 0.0670 0.1364 0.1364 0.1364 0.1364 0.3584 0.3584 0.3584 0.3584 0.4253 0.4253 0.4253 0.4253 0.5302 0.5302 0.5302 0.5302 0.6769 0.6769 0.6769 0.6769 0.7838 0.7838 0.7838 0.7838 0.8365 0.8365 0.8365 0.8365 0.9337 0.9337 0.9337 0.9337 1.0275 1.0275 1.0275 1.0275 1.1272 1.1272 1.1272 1.1272 1.2210 1.2210 1.2210 1.2210 5.6029 5.6029 5.6029 5.6029 5.6361 5.6361 5.6361 5.6361 6.3641 6.3641 6.3641 6.3641 6.4252 6.4252 6.4252 6.4252 6.4643 6.4643 6.4643 6.4643 6.6620 6.6620 6.6620 6.6620 6.7906 6.7906 6.7906 6.7906 6.8587 6.8587 6.8587 6.8587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.4381 ev ! total energy = -945.21749963 Ry Harris-Foulkes estimate = -945.21749962 Ry estimated scf accuracy < 9.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -428.50894493 Ry hartree contribution = 265.20631254 Ry xc contribution = -322.23676947 Ry ewald contribution = -459.67809777 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaAlI4.save init_run : 36.58s CPU 27.41s WALL ( 1 calls) electrons : 1108.33s CPU 833.45s WALL ( 1 calls) Called by init_run: wfcinit : 32.27s CPU 24.16s WALL ( 1 calls) potinit : 0.56s CPU 0.51s WALL ( 1 calls) Called by electrons: c_bands : 843.93s CPU 691.97s WALL ( 9 calls) sum_band : 249.45s CPU 130.18s WALL ( 9 calls) v_of_rho : 0.72s CPU 0.38s WALL ( 9 calls) v_h : 0.06s CPU 0.03s WALL ( 9 calls) v_xc : 0.66s CPU 0.35s WALL ( 9 calls) newd : 14.48s CPU 9.92s WALL ( 9 calls) mix_rho : 0.69s CPU 0.38s WALL ( 9 calls) Called by c_bands: init_us_2 : 8.82s CPU 4.62s WALL ( 342 calls) cegterg : 738.93s CPU 632.95s WALL ( 162 calls) Called by sum_band: sum_band:bec : 14.06s CPU 7.11s WALL ( 162 calls) addusdens : 12.36s CPU 8.44s WALL ( 9 calls) Called by *egterg: h_psi : 499.32s CPU 382.03s WALL ( 776 calls) s_psi : 77.46s CPU 77.36s WALL ( 776 calls) g_psi : 1.71s CPU 1.73s WALL ( 596 calls) cdiaghg : 53.99s CPU 54.91s WALL ( 740 calls) cegterg:over : 47.90s CPU 47.84s WALL ( 596 calls) cegterg:upda : 41.98s CPU 44.88s WALL ( 596 calls) cegterg:last : 15.45s CPU 15.44s WALL ( 162 calls) cdiaghg:chol : 3.61s CPU 3.72s WALL ( 740 calls) cdiaghg:inve : 2.64s CPU 2.72s WALL ( 740 calls) cdiaghg:para : 5.31s CPU 5.28s WALL ( 1480 calls) Called by h_psi: h_psi:vloc : 352.79s CPU 235.60s WALL ( 776 calls) h_psi:vnl : 143.01s CPU 143.10s WALL ( 776 calls) add_vuspsi : 71.65s CPU 71.70s WALL ( 776 calls) General routines calbec : 145.09s CPU 109.16s WALL ( 938 calls) fft : 2.36s CPU 1.22s WALL ( 273 calls) ffts : 0.46s CPU 0.25s WALL ( 72 calls) fftw : 445.26s CPU 274.06s WALL ( 409692 calls) interpolate : 0.92s CPU 0.49s WALL ( 72 calls) Parallel routines fft_scatter : 91.04s CPU 75.38s WALL ( 410037 calls) PWSCF : 19m33.49s CPU 15m38.95s WALL This run was terminated on: 20:37:14 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=