Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31:49 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 159 159 43 7249 7249 1009 Max 160 160 44 7252 7252 1011 Sum 5745 5745 1549 260997 260997 36343 bravais-lattice index = 14 lattice parameter (alat) = 15.0120 a.u. unit-cell volume = 2698.9809 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.011983 celldm(2)= 1.000000 celldm(3)= 0.797784 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.797784 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.253471 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found (12 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 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5000000 ) ( 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 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 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 0.3133678), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6267357), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3133678), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6267357), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3133678), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6267357), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 260997 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.95 Mb ( 1822, 250) NL pseudopotentials 8.45 Mb ( 911, 608) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7252) G-vector shells 0.03 Mb ( 3295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.80 Mb ( 1822, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 4.64 Mb ( 608, 2, 250) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 207.84516, renormalised to 208.00000 Starting wfc are 248 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 10.5 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 = 6.3 total cpu time spent up to now is 47.0 secs total energy = -1754.84062525 Ry Harris-Foulkes estimate = -1759.45241131 Ry estimated scf accuracy < 5.81610905 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 3.4 total cpu time spent up to now is 87.3 secs total energy = -1744.54984685 Ry Harris-Foulkes estimate = -1767.08352907 Ry estimated scf accuracy < 100.76108476 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-03, avg # of iterations = 3.6 total cpu time spent up to now is 123.5 secs total energy = -1757.94402616 Ry Harris-Foulkes estimate = -1758.72532881 Ry estimated scf accuracy < 2.84733116 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 2.1 total cpu time spent up to now is 150.3 secs total energy = -1758.06647198 Ry Harris-Foulkes estimate = -1758.25010537 Ry estimated scf accuracy < 1.19680260 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 2.3 total cpu time spent up to now is 176.3 secs total energy = -1757.99424804 Ry Harris-Foulkes estimate = -1758.11281669 Ry estimated scf accuracy < 0.62896582 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.02E-04, avg # of iterations = 1.4 total cpu time spent up to now is 201.1 secs total energy = -1757.99667374 Ry Harris-Foulkes estimate = -1758.02267354 Ry estimated scf accuracy < 0.22905661 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-04, avg # of iterations = 3.7 total cpu time spent up to now is 229.2 secs total energy = -1757.97616756 Ry Harris-Foulkes estimate = -1758.00394008 Ry estimated scf accuracy < 0.12548467 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 3.4 total cpu time spent up to now is 256.8 secs total energy = -1757.97540285 Ry Harris-Foulkes estimate = -1757.98316622 Ry estimated scf accuracy < 0.02707485 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 4.7 total cpu time spent up to now is 286.9 secs total energy = -1757.97704574 Ry Harris-Foulkes estimate = -1757.97866221 Ry estimated scf accuracy < 0.00629531 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.03E-06, avg # of iterations = 6.1 total cpu time spent up to now is 318.0 secs total energy = -1757.97779457 Ry Harris-Foulkes estimate = -1757.97796125 Ry estimated scf accuracy < 0.00077377 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 3.6 total cpu time spent up to now is 345.6 secs total energy = -1757.97788090 Ry Harris-Foulkes estimate = -1757.97789093 Ry estimated scf accuracy < 0.00002417 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 381.8 secs total energy = -1757.97789038 Ry Harris-Foulkes estimate = -1757.97789050 Ry estimated scf accuracy < 0.00000036 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-10, avg # of iterations = 3.3 total cpu time spent up to now is 420.4 secs total energy = -1757.97789051 Ry Harris-Foulkes estimate = -1757.97789052 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 2.3 total cpu time spent up to now is 449.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32683 PWs) bands (ev): -73.6159 -73.6159 -73.6154 -73.6154 -73.6154 -73.6154 -73.6150 -73.6150 -43.4034 -43.4034 -43.4021 -43.4021 -43.4021 -43.4021 -43.4009 -43.4009 -42.2676 -42.2676 -42.2663 -42.2663 -42.2662 -42.2662 -42.2649 -42.2649 -42.0548 -42.0548 -42.0517 -42.0517 -42.0515 -42.0515 -42.0484 -42.0484 -17.9764 -17.9764 -17.7585 -17.7585 -17.7585 -17.7585 -17.5114 -17.5114 -17.5074 -17.5074 -17.5014 -17.5014 -17.4958 -17.4958 -17.4708 -17.4708 -17.4286 -17.4286 -17.3333 -17.3333 -17.3309 -17.3309 -17.3309 -17.3309 -17.1123 -17.1123 -17.0933 -17.0933 -17.0931 -17.0931 -17.0780 -17.0780 -13.5523 -13.5523 -13.5280 -13.5280 -13.4170 -13.4170 -13.3371 -13.3371 -2.7177 -2.7177 -2.5902 -2.5902 -2.5490 -2.5490 -2.1387 -2.1387 -1.6889 -1.6889 -1.5714 -1.5714 -1.5494 -1.5494 -1.5228 -1.5228 -1.1813 -1.1813 -1.1806 -1.1806 -0.9459 -0.9459 -0.9053 -0.9053 -0.8170 -0.8170 -0.7848 -0.7848 -0.6679 -0.6679 -0.6342 -0.6342 -0.6223 -0.6223 -0.5480 -0.5480 -0.1887 -0.1887 -0.1790 -0.1790 -0.1144 -0.1144 -0.0825 -0.0825 -0.0336 -0.0336 -0.0159 -0.0159 0.0377 0.0377 0.0432 0.0432 0.0896 0.0896 0.5339 0.5339 0.6333 0.6333 0.6363 0.6363 0.9930 0.9930 0.9968 0.9968 1.0193 1.0193 1.0393 1.0393 1.0687 1.0687 1.0910 1.0910 1.1463 1.1463 1.1857 1.1857 1.1863 1.1863 1.1972 1.1972 1.3250 1.3250 1.4738 1.4738 1.6157 1.6157 1.6336 1.6336 1.6474 1.6474 1.7423 1.7423 1.7827 1.7827 1.7831 1.7831 1.8147 1.8147 1.9063 1.9063 1.9093 1.9093 1.9689 1.9689 1.9704 1.9704 2.1196 2.1196 2.1691 2.1691 2.2082 2.2082 2.2226 2.2226 2.2228 2.2228 2.2368 2.2368 2.2591 2.2591 5.0908 5.0908 5.6971 5.6971 5.7159 5.7159 5.7312 5.7312 5.7383 5.7383 5.7580 5.7580 5.7656 5.7656 5.8140 5.8140 5.9267 5.9267 5.9608 5.9608 5.9801 5.9801 6.1400 6.1400 6.1454 6.1454 6.4525 6.4525 6.4562 6.4562 7.0873 7.0873 8.1306 8.1306 8.1594 8.1594 8.2636 8.2636 8.2650 8.2650 10.2738 10.2738 10.4696 10.4696 11.2465 11.2465 11.3561 11.3561 11.6471 11.6471 11.9201 11.9201 12.0152 12.0152 12.0214 12.0215 12.1248 12.1248 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 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.2496 0.2496 0.0264 0.0264 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3134 ( 32590 PWs) bands (ev): -73.6144 -73.6144 -73.6140 -73.6140 -73.6140 -73.6140 -73.6138 -73.6138 -43.4034 -43.4034 -43.4021 -43.4021 -43.4021 -43.4021 -43.4008 -43.4008 -42.2676 -42.2676 -42.2663 -42.2663 -42.2662 -42.2662 -42.2648 -42.2648 -42.0547 -42.0547 -42.0516 -42.0516 -42.0514 -42.0514 -42.0484 -42.0484 -17.9638 -17.9638 -17.7486 -17.7486 -17.7485 -17.7485 -17.5130 -17.5130 -17.5070 -17.5070 -17.5017 -17.5017 -17.4962 -17.4962 -17.4709 -17.4709 -17.3940 -17.3940 -17.3093 -17.3093 -17.3073 -17.3073 -17.3073 -17.3073 -17.1522 -17.1522 -17.1296 -17.1296 -17.1294 -17.1294 -17.1154 -17.1154 -13.5496 -13.5496 -13.5289 -13.5289 -13.4179 -13.4179 -13.3363 -13.3363 -2.7531 -2.7531 -2.5542 -2.5542 -2.5081 -2.5081 -2.1337 -2.1337 -1.7799 -1.7799 -1.5177 -1.5177 -1.4701 -1.4701 -1.4528 -1.4528 -1.1964 -1.1964 -1.1888 -1.1888 -1.0822 -1.0822 -0.8727 -0.8727 -0.8162 -0.8162 -0.7113 -0.7113 -0.5832 -0.5832 -0.5589 -0.5589 -0.4343 -0.4343 -0.3415 -0.3415 -0.2194 -0.2194 -0.1940 -0.1940 -0.0707 -0.0707 -0.0656 -0.0656 -0.0243 -0.0243 0.0351 0.0351 0.1173 0.1173 0.1658 0.1658 0.1915 0.1915 0.2024 0.2024 0.2085 0.2085 0.5768 0.5768 0.8622 0.8622 0.8790 0.8790 0.9486 0.9486 1.0898 1.0898 1.1019 1.1019 1.1119 1.1119 1.1595 1.1595 1.2312 1.2312 1.2488 1.2488 1.3103 1.3103 1.3516 1.3516 1.5855 1.5855 1.6238 1.6238 1.6733 1.6733 1.6860 1.6860 1.6901 1.6901 1.7146 1.7146 1.7253 1.7253 1.7426 1.7426 1.7586 1.7586 1.8066 1.8066 1.8921 1.8921 1.9094 1.9094 2.0048 2.0048 2.0790 2.0790 2.1925 2.1925 2.2450 2.2450 2.2545 2.2545 2.2817 2.2817 2.2839 2.2839 5.1005 5.1005 5.7010 5.7010 5.7120 5.7120 5.7143 5.7143 5.7449 5.7449 5.7587 5.7587 5.7632 5.7632 5.8185 5.8185 5.9504 5.9504 5.9793 5.9793 5.9996 5.9996 6.1319 6.1319 6.1447 6.1447 6.4739 6.4739 6.4763 6.4763 7.1461 7.1461 8.1408 8.1408 8.3102 8.3102 8.3230 8.3230 8.3249 8.3249 10.4984 10.4984 10.7367 10.7367 11.2734 11.2734 11.3724 11.3724 11.7143 11.7143 11.7353 11.7353 11.7378 11.7378 11.8396 11.8396 12.4783 12.4783 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 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 0.0550 0.0550 0.0069 0.0069 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6267 ( 32626 PWs) bands (ev): -73.6164 -73.6164 -73.6154 -73.6154 -73.6154 -73.6154 -73.6111 -73.6111 -43.4033 -43.4033 -43.4021 -43.4021 -43.4021 -43.4021 -43.4009 -43.4009 -42.2675 -42.2675 -42.2663 -42.2663 -42.2662 -42.2662 -42.2649 -42.2649 -42.0546 -42.0546 -42.0517 -42.0517 -42.0515 -42.0515 -42.0484 -42.0484 -17.9508 -17.9508 -17.7386 -17.7386 -17.7386 -17.7386 -17.5147 -17.5147 -17.5067 -17.5067 -17.5020 -17.5020 -17.4965 -17.4965 -17.4710 -17.4710 -17.3463 -17.3463 -17.2643 -17.2643 -17.2642 -17.2642 -17.2521 -17.2521 -17.2258 -17.2258 -17.1854 -17.1854 -17.1852 -17.1852 -17.1661 -17.1661 -13.5468 -13.5468 -13.5298 -13.5298 -13.4188 -13.4188 -13.3354 -13.3354 -2.7867 -2.7867 -2.5180 -2.5180 -2.4658 -2.4658 -2.1288 -2.1288 -1.8558 -1.8558 -1.5135 -1.5135 -1.3427 -1.3427 -1.3353 -1.3353 -1.2145 -1.2145 -1.2119 -1.2119 -1.1651 -1.1651 -0.8210 -0.8210 -0.8162 -0.8162 -0.6198 -0.6198 -0.4927 -0.4927 -0.4827 -0.4827 -0.2621 -0.2621 -0.2436 -0.2436 -0.2222 -0.2222 -0.1462 -0.1462 -0.0808 -0.0808 -0.0753 -0.0753 -0.0604 -0.0604 -0.0226 -0.0226 -0.0146 -0.0146 0.1294 0.1294 0.2443 0.2443 0.3332 0.3332 0.4893 0.4893 0.5498 0.5498 0.6576 0.6576 0.6577 0.6577 0.6640 0.6640 1.0485 1.0485 1.0850 1.0850 1.0901 1.0901 1.1274 1.1274 1.2066 1.2066 1.3291 1.3291 1.3623 1.3623 1.3906 1.3906 1.3998 1.3998 1.4892 1.4892 1.5200 1.5200 1.6251 1.6251 1.7089 1.7089 1.7397 1.7397 1.7476 1.7476 1.7727 1.7727 1.8251 1.8251 1.8479 1.8479 1.9271 1.9271 1.9501 1.9501 1.9563 1.9563 1.9659 1.9659 2.1367 2.1367 2.2419 2.2419 2.2607 2.2607 2.2873 2.2873 2.2876 2.2876 5.0864 5.0864 5.6740 5.6740 5.6953 5.6953 5.6980 5.6980 5.7356 5.7356 5.7509 5.7509 5.7582 5.7582 5.8056 5.8056 5.9875 5.9875 5.9896 5.9896 6.0167 6.0167 6.1005 6.1005 6.1599 6.1599 6.4880 6.4880 6.4894 6.4894 7.2008 7.2008 8.1465 8.1465 8.3821 8.3821 8.3842 8.3842 8.4624 8.4624 10.5317 10.5317 11.3005 11.3005 11.3412 11.3412 11.3843 11.3843 11.5177 11.5177 11.5188 11.5188 11.7544 11.7544 12.1122 12.1122 12.5759 12.5760 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 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.0038 0.0038 0.0032 0.0032 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 32589 PWs) bands (ev): -73.6149 -73.6149 -73.6140 -73.6140 -73.6139 -73.6139 -73.6133 -73.6133 -43.4030 -43.4030 -43.4024 -43.4024 -43.4018 -43.4018 -43.4011 -43.4011 -42.2673 -42.2673 -42.2666 -42.2666 -42.2659 -42.2659 -42.2652 -42.2652 -42.0539 -42.0539 -42.0524 -42.0524 -42.0508 -42.0508 -42.0492 -42.0492 -17.9286 -17.9286 -17.8221 -17.8221 -17.7092 -17.7092 -17.5927 -17.5927 -17.5068 -17.5068 -17.5014 -17.5014 -17.4920 -17.4920 -17.4752 -17.4752 -17.3759 -17.3759 -17.3404 -17.3404 -17.3319 -17.3319 -17.3307 -17.3307 -17.1071 -17.1071 -17.0976 -17.0976 -17.0892 -17.0892 -17.0816 -17.0816 -13.5405 -13.5405 -13.5258 -13.5258 -13.4064 -13.4064 -13.3639 -13.3639 -2.6494 -2.6494 -2.5834 -2.5834 -2.4372 -2.4372 -2.2217 -2.2217 -1.5956 -1.5956 -1.5014 -1.5014 -1.4416 -1.4416 -1.3572 -1.3572 -1.2104 -1.2104 -1.1350 -1.1350 -1.0958 -1.0958 -0.9631 -0.9631 -0.9062 -0.9062 -0.8003 -0.8003 -0.7080 -0.7080 -0.6960 -0.6960 -0.5627 -0.5627 -0.5145 -0.5145 -0.3426 -0.3426 -0.2514 -0.2514 -0.1962 -0.1962 -0.1612 -0.1612 -0.0037 -0.0037 0.0084 0.0084 0.1164 0.1164 0.1391 0.1391 0.1635 0.1635 0.4481 0.4481 0.5551 0.5551 0.5678 0.5678 0.5848 0.5848 0.6246 0.6246 0.9955 0.9955 1.0041 1.0041 1.1282 1.1282 1.1543 1.1543 1.2012 1.2012 1.2468 1.2468 1.3040 1.3040 1.3650 1.3650 1.5125 1.5125 1.5539 1.5539 1.5778 1.5778 1.6854 1.6854 1.7189 1.7189 1.7982 1.7982 1.8102 1.8102 1.8340 1.8340 1.8610 1.8610 1.9048 1.9048 1.9243 1.9243 1.9344 1.9344 1.9662 1.9662 2.0118 2.0118 2.0839 2.0839 2.1373 2.1373 2.1666 2.1666 2.1805 2.1805 2.2265 2.2265 2.2298 2.2298 5.2766 5.2766 5.5885 5.5885 5.7305 5.7305 5.7434 5.7434 5.7907 5.7907 5.8168 5.8168 5.8380 5.8380 5.9084 5.9084 5.9306 5.9306 5.9511 5.9511 5.9560 5.9560 6.0448 6.0448 6.2386 6.2386 6.4160 6.4160 6.9031 6.9031 7.3339 7.3339 7.7615 7.7615 7.9431 7.9431 8.1889 8.1889 8.2394 8.2394 10.6370 10.6370 10.9684 10.9684 11.1802 11.1802 11.6425 11.6425 11.8454 11.8454 12.0030 12.0030 12.1136 12.1136 12.2895 12.2895 12.4921 12.4923 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 0.9999 0.9999 0.9991 0.9991 0.9956 0.9956 0.5593 0.5593 0.1988 0.1988 0.0523 0.0523 0.0370 0.0370 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3134 ( 32621 PWs) bands (ev): -73.6158 -73.6158 -73.6147 -73.6147 -73.6142 -73.6142 -73.6136 -73.6136 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0.2956 0.3628 0.3628 0.4008 0.4008 0.5225 0.5225 0.5895 0.5895 0.7154 0.7154 0.8624 0.8624 0.9899 0.9899 1.0384 1.0384 1.2073 1.2073 1.2147 1.2147 1.2405 1.2405 1.2790 1.2790 1.3114 1.3114 1.4771 1.4771 1.5618 1.5618 1.5837 1.5837 1.6313 1.6313 1.6733 1.6733 1.6770 1.6770 1.7171 1.7171 1.7727 1.7727 1.8369 1.8369 1.8678 1.8678 1.8957 1.8957 1.9166 1.9166 1.9444 1.9444 1.9804 1.9804 2.0576 2.0576 2.1446 2.1446 2.1681 2.1681 2.1745 2.1745 2.2455 2.2455 2.2687 2.2687 5.2723 5.2723 5.5848 5.5848 5.7206 5.7206 5.7241 5.7241 5.7880 5.7880 5.8050 5.8050 5.8409 5.8409 5.9191 5.9191 5.9328 5.9328 5.9489 5.9489 5.9665 5.9665 6.0474 6.0474 6.2351 6.2351 6.4211 6.4211 6.9236 6.9236 7.3905 7.3905 7.7812 7.7812 8.0028 8.0028 8.2936 8.2936 8.3110 8.3110 10.8042 10.8042 11.1993 11.1993 11.2459 11.2459 11.6845 11.6845 11.9055 11.9055 11.9942 11.9942 12.0415 12.0415 12.1796 12.1796 12.4635 12.4636 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 0.9999 0.9999 0.9996 0.9996 0.9945 0.9945 0.3668 0.3668 0.1748 0.1748 0.0610 0.0610 0.0174 0.0174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6267 ( 32630 PWs) bands (ev): -73.6153 -73.6153 -73.6150 -73.6150 -73.6149 -73.6149 -73.6137 -73.6137 -43.4031 -43.4031 -43.4024 -43.4024 -43.4018 -43.4018 -43.4012 -43.4012 -42.2673 -42.2673 -42.2666 -42.2666 -42.2659 -42.2659 -42.2652 -42.2652 -42.0540 -42.0540 -42.0523 -42.0523 -42.0508 -42.0508 -42.0492 -42.0492 -17.9042 -17.9042 -17.8005 -17.8005 -17.6894 -17.6894 -17.5761 -17.5761 -17.5084 -17.5084 -17.5022 -17.5022 -17.4924 -17.4924 -17.4756 -17.4756 -17.3102 -17.3102 -17.2754 -17.2754 -17.2631 -17.2631 -17.2563 -17.2563 -17.2131 -17.2131 -17.1936 -17.1936 -17.1797 -17.1797 -17.1701 -17.1701 -13.5370 -13.5370 -13.5261 -13.5261 -13.4069 -13.4069 -13.3629 -13.3629 -2.6862 -2.6862 -2.5445 -2.5445 -2.3767 -2.3767 -2.1964 -2.1964 -1.6817 -1.6817 -1.4041 -1.4041 -1.3416 -1.3416 -1.2751 -1.2751 -1.2295 -1.2295 -1.1755 -1.1755 -1.0651 -1.0651 -0.9479 -0.9479 -0.8456 -0.8456 -0.7153 -0.7153 -0.6619 -0.6619 -0.5548 -0.5548 -0.4228 -0.4228 -0.3162 -0.3162 -0.2159 -0.2159 -0.1177 -0.1177 -0.1097 -0.1097 -0.0946 -0.0946 -0.0628 -0.0628 -0.0313 -0.0313 0.1688 0.1688 0.2230 0.2230 0.2704 0.2704 0.3455 0.3455 0.3797 0.3797 0.4035 0.4035 0.4472 0.4472 0.6885 0.6885 0.6956 0.6956 0.8329 0.8329 0.9955 0.9955 1.1697 1.1697 1.2441 1.2441 1.2488 1.2488 1.3366 1.3366 1.3721 1.3721 1.4627 1.4627 1.5014 1.5014 1.5426 1.5426 1.5579 1.5579 1.5747 1.5747 1.6564 1.6564 1.7034 1.7034 1.7643 1.7643 1.8275 1.8275 1.8367 1.8367 1.8743 1.8743 1.8900 1.8900 1.9498 1.9498 1.9507 1.9507 1.9964 1.9964 2.1376 2.1376 2.1547 2.1547 2.1677 2.1677 2.2751 2.2751 2.2822 2.2822 5.2738 5.2738 5.5885 5.5885 5.7083 5.7083 5.7156 5.7156 5.7870 5.7870 5.7960 5.7960 5.8428 5.8428 5.9022 5.9022 5.9490 5.9490 5.9552 5.9552 5.9758 5.9758 6.0439 6.0439 6.2267 6.2267 6.4327 6.4327 6.9367 6.9367 7.4535 7.4535 7.7899 7.7899 8.0696 8.0696 8.3849 8.3849 8.4039 8.4039 10.8672 10.8672 11.2214 11.2214 11.6246 11.6246 11.7028 11.7028 11.9603 11.9603 12.0600 12.0600 12.1371 12.1371 12.1602 12.1602 12.2511 12.2511 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 0.9999 0.9999 0.9998 0.9998 0.9937 0.9937 0.6681 0.6681 0.0604 0.0604 0.0391 0.0391 0.0089 0.0089 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 32566 PWs) bands (ev): -73.6140 -73.6140 -73.6137 -73.6137 -73.6136 -73.6136 -73.6136 -73.6136 -43.4027 -43.4027 -43.4021 -43.4021 -43.4021 -43.4021 -43.4014 -43.4014 -42.2669 -42.2669 -42.2662 -42.2662 -42.2662 -42.2662 -42.2655 -42.2655 -42.0531 -42.0531 -42.0516 -42.0516 -42.0515 -42.0515 -42.0500 -42.0500 -17.8810 -17.8810 -17.7745 -17.7745 -17.7739 -17.7739 -17.6650 -17.6650 -17.4926 -17.4926 -17.4918 -17.4918 -17.4894 -17.4894 -17.4779 -17.4779 -17.3575 -17.3575 -17.3377 -17.3377 -17.3359 -17.3359 -17.3326 -17.3326 -17.1023 -17.1023 -17.0934 -17.0934 -17.0932 -17.0932 -17.0853 -17.0853 -13.5278 -13.5278 -13.5180 -13.5180 -13.4084 -13.4084 -13.3848 -13.3848 -2.5615 -2.5615 -2.4839 -2.4839 -2.4349 -2.4349 -2.2769 -2.2769 -1.5161 -1.5161 -1.4165 -1.4165 -1.3847 -1.3847 -1.2058 -1.2058 -1.1556 -1.1556 -1.1162 -1.1162 -1.0573 -1.0573 -1.0336 -1.0336 -1.0167 -1.0167 -0.9320 -0.9320 -0.9074 -0.9074 -0.6235 -0.6235 -0.6065 -0.6065 -0.4036 -0.4036 -0.3328 -0.3328 -0.3069 -0.3069 -0.2638 -0.2638 -0.2000 -0.2000 -0.1614 -0.1614 -0.0648 -0.0648 0.1825 0.1825 0.2587 0.2587 0.3191 0.3191 0.4393 0.4393 0.4490 0.4490 0.5942 0.5942 0.6181 0.6181 0.6322 0.6322 0.6582 0.6582 0.7363 0.7363 0.8043 0.8043 1.1730 1.1730 1.2976 1.2976 1.3350 1.3350 1.3558 1.3558 1.3738 1.3738 1.5186 1.5186 1.6277 1.6277 1.6795 1.6795 1.7279 1.7279 1.7290 1.7290 1.7505 1.7505 1.8435 1.8435 1.8521 1.8521 1.9328 1.9328 1.9484 1.9484 1.9536 1.9536 1.9679 1.9679 1.9792 1.9792 2.0117 2.0117 2.0526 2.0526 2.0954 2.0954 2.1523 2.1523 2.1654 2.1654 2.1820 2.1820 2.1867 2.1867 5.4152 5.4152 5.6919 5.6919 5.6921 5.6921 5.7847 5.7847 5.8003 5.8003 5.8096 5.8096 5.8379 5.8379 5.8950 5.8950 5.9056 5.9056 5.9442 5.9442 5.9577 5.9577 5.9718 5.9718 6.5009 6.5009 6.8313 6.8313 6.8424 6.8424 7.4668 7.4668 7.5881 7.5881 7.9447 7.9447 7.9520 7.9520 8.0110 8.0110 11.0923 11.0923 11.3994 11.3994 11.7175 11.7175 11.8116 11.8116 11.9401 11.9402 11.9854 11.9854 11.9893 11.9893 12.0857 12.0857 12.6800 12.6881 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 0.9999 0.9999 0.9997 0.9997 0.9994 0.9994 0.9956 0.9956 0.7726 0.7726 0.6090 0.6090 0.0841 0.0841 0.0329 0.0329 0.0119 0.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.3134 ( 32612 PWs) bands (ev): -73.6151 -73.6151 -73.6145 -73.6145 -73.6145 -73.6145 -73.6136 -73.6136 -43.4027 -43.4027 -43.4021 -43.4021 -43.4021 -43.4021 -43.4015 -43.4015 -42.2669 -42.2669 -42.2663 -42.2663 -42.2662 -42.2662 -42.2656 -42.2656 -42.0531 -42.0531 -42.0516 -42.0516 -42.0515 -42.0515 -42.0500 -42.0500 -17.8693 -17.8693 -17.7639 -17.7639 -17.7634 -17.7634 -17.6553 -17.6553 -17.4934 -17.4934 -17.4923 -17.4923 -17.4893 -17.4893 -17.4781 -17.4781 -17.3335 -17.3335 -17.3151 -17.3151 -17.3116 -17.3116 -17.3088 -17.3088 -17.1407 -17.1407 -17.1310 -17.1310 -17.1300 -17.1300 -17.1224 -17.1224 -13.5266 -13.5266 -13.5179 -13.5179 -13.4081 -13.4081 -13.3842 -13.3842 -2.5714 -2.5714 -2.4687 -2.4687 -2.4196 -2.4196 -2.2658 -2.2658 -1.5200 -1.5200 -1.3611 -1.3611 -1.3484 -1.3484 -1.2289 -1.2289 -1.1426 -1.1426 -1.0977 -1.0977 -1.0552 -1.0552 -1.0060 -1.0060 -0.9525 -0.9525 -0.8722 -0.8722 -0.8404 -0.8404 -0.6372 -0.6372 -0.5209 -0.5209 -0.3500 -0.3500 -0.3364 -0.3364 -0.3247 -0.3247 -0.3034 -0.3034 -0.1887 -0.1887 -0.1311 -0.1311 -0.0743 -0.0743 0.2118 0.2118 0.2947 0.2947 0.3417 0.3417 0.3782 0.3782 0.4504 0.4504 0.4899 0.4899 0.6199 0.6199 0.6416 0.6416 0.7270 0.7270 0.8350 0.8350 0.8588 0.8588 1.0853 1.0853 1.1541 1.1541 1.2156 1.2156 1.2509 1.2509 1.2835 1.2835 1.5925 1.5925 1.6470 1.6470 1.6658 1.6658 1.6909 1.6909 1.7281 1.7281 1.7533 1.7533 1.8097 1.8097 1.8210 1.8210 1.8722 1.8722 1.8824 1.8824 1.8956 1.8956 1.9113 1.9113 1.9309 1.9309 1.9744 1.9744 2.0207 2.0207 2.0892 2.0892 2.1348 2.1348 2.1690 2.1690 2.2079 2.2079 2.2228 2.2228 5.4096 5.4096 5.6906 5.6906 5.6914 5.6914 5.7762 5.7762 5.7968 5.7968 5.7989 5.7989 5.8278 5.8278 5.9016 5.9016 5.9199 5.9199 5.9393 5.9393 5.9434 5.9434 5.9819 5.9819 6.4978 6.4978 6.8415 6.8415 6.8539 6.8539 7.5329 7.5329 7.5881 7.5881 8.0178 8.0178 8.0219 8.0219 8.1165 8.1165 11.4049 11.4049 11.4497 11.4497 11.7638 11.7638 11.8854 11.8854 11.8957 11.8957 11.9819 11.9819 12.1422 12.1422 12.1942 12.1942 12.5932 12.5932 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 0.9998 0.9998 0.9997 0.9997 0.9979 0.9979 0.6775 0.6775 0.3525 0.3525 0.1163 0.1163 0.0887 0.0887 0.0057 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.6267 ( 32642 PWs) bands (ev): -73.6165 -73.6165 -73.6152 -73.6152 -73.6152 -73.6152 -73.6126 -73.6126 -43.4027 -43.4027 -43.4021 -43.4021 -43.4021 -43.4021 -43.4015 -43.4015 -42.2669 -42.2669 -42.2663 -42.2663 -42.2662 -42.2662 -42.2656 -42.2656 -42.0531 -42.0531 -42.0516 -42.0516 -42.0515 -42.0515 -42.0500 -42.0500 -17.8575 -17.8575 -17.7532 -17.7532 -17.7529 -17.7529 -17.6459 -17.6459 -17.4943 -17.4943 -17.4927 -17.4927 -17.4892 -17.4892 -17.4783 -17.4783 -17.2937 -17.2937 -17.2750 -17.2750 -17.2668 -17.2668 -17.2606 -17.2606 -17.2036 -17.2036 -17.1892 -17.1892 -17.1846 -17.1846 -17.1750 -17.1750 -13.5255 -13.5255 -13.5179 -13.5179 -13.4078 -13.4078 -13.3836 -13.3836 -2.5822 -2.5822 -2.4541 -2.4541 -2.4055 -2.4055 -2.2555 -2.2555 -1.5346 -1.5346 -1.3388 -1.3388 -1.2936 -1.2936 -1.2238 -1.2238 -1.1497 -1.1497 -1.0692 -1.0692 -1.0318 -1.0318 -0.9563 -0.9563 -0.9032 -0.9032 -0.8239 -0.8239 -0.7483 -0.7483 -0.6454 -0.6454 -0.4545 -0.4545 -0.3644 -0.3644 -0.3635 -0.3635 -0.3210 -0.3210 -0.1586 -0.1586 -0.1156 -0.1156 -0.0556 -0.0556 -0.0281 -0.0281 0.1384 0.1384 0.1410 0.1410 0.2082 0.2082 0.3132 0.3132 0.4439 0.4439 0.6009 0.6009 0.6090 0.6090 0.6882 0.6882 0.7932 0.7932 0.8189 0.8189 0.9653 0.9653 1.0108 1.0108 1.0429 1.0429 1.1390 1.1390 1.1585 1.1585 1.2231 1.2231 1.4568 1.4568 1.5803 1.5803 1.5902 1.5902 1.6560 1.6560 1.6571 1.6571 1.7946 1.7946 1.8190 1.8190 1.8229 1.8229 1.8466 1.8466 1.8692 1.8692 1.8799 1.8799 1.8893 1.8893 1.9028 1.9028 1.9675 1.9675 2.0023 2.0023 2.0870 2.0870 2.1214 2.1214 2.1639 2.1639 2.2139 2.2139 2.2369 2.2369 5.4105 5.4105 5.6876 5.6876 5.6886 5.6886 5.7533 5.7533 5.7833 5.7833 5.7962 5.7962 5.8213 5.8213 5.9064 5.9064 5.9251 5.9251 5.9382 5.9382 5.9446 5.9446 5.9946 5.9946 6.4948 6.4948 6.8457 6.8457 6.8588 6.8588 7.5929 7.5929 7.6017 7.6017 8.0864 8.0864 8.1008 8.1008 8.2238 8.2238 11.4210 11.4210 11.7009 11.7009 11.8633 11.8633 11.9558 11.9559 12.0243 12.0243 12.0629 12.0629 12.2924 12.2924 12.3529 12.3529 12.4623 12.4623 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 0.9999 0.9999 0.9998 0.9998 0.9987 0.9987 0.5960 0.5960 0.2717 0.2717 0.1250 0.1250 0.0817 0.0817 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9117 ev ! total energy = -1757.97789052 Ry Harris-Foulkes estimate = -1757.97789052 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1341.96456270 Ry hartree contribution = 765.54870854 Ry xc contribution = -269.28896571 Ry ewald contribution = -912.27003353 Ry smearing contrib. (-TS) = -0.00303712 Ry convergence has been achieved in 14 iterations Writing output data file CsMnF4.save init_run : 13.94s CPU 9.74s WALL ( 1 calls) electrons : 603.39s CPU 439.24s WALL ( 1 calls) Called by init_run: wfcinit : 11.78s CPU 8.19s WALL ( 1 calls) potinit : 0.39s CPU 0.24s WALL ( 1 calls) Called by electrons: c_bands : 462.84s CPU 364.10s WALL ( 14 calls) sum_band : 124.66s CPU 64.23s WALL ( 14 calls) v_of_rho : 0.38s CPU 0.20s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.35s CPU 0.18s WALL ( 15 calls) newd : 15.94s CPU 11.10s WALL ( 15 calls) mix_rho : 0.44s CPU 0.24s WALL ( 14 calls) Called by c_bands: init_us_2 : 3.25s CPU 1.74s WALL ( 261 calls) cegterg : 416.04s CPU 339.88s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.42s CPU 0.75s WALL ( 126 calls) addusdens : 1.62s CPU 1.05s WALL ( 14 calls) Called by *egterg: h_psi : 264.08s CPU 188.24s WALL ( 579 calls) s_psi : 24.67s CPU 24.54s WALL ( 579 calls) g_psi : 0.77s CPU 0.82s WALL ( 444 calls) cdiaghg : 59.02s CPU 60.03s WALL ( 570 calls) cegterg:over : 25.14s CPU 25.13s WALL ( 444 calls) cegterg:upda : 20.45s CPU 21.01s WALL ( 444 calls) cegterg:last : 9.36s CPU 9.35s WALL ( 126 calls) cdiaghg:chol : 4.00s CPU 4.15s WALL ( 570 calls) cdiaghg:inve : 2.92s CPU 3.05s WALL ( 570 calls) cdiaghg:para : 5.81s CPU 5.93s WALL ( 1140 calls) Called by h_psi: h_psi:vloc : 200.46s CPU 124.96s WALL ( 579 calls) h_psi:vnl : 61.52s CPU 61.56s WALL ( 579 calls) add_vuspsi : 31.80s CPU 31.92s WALL ( 579 calls) General routines calbec : 65.10s CPU 47.68s WALL ( 705 calls) fft : 1.20s CPU 0.63s WALL ( 281 calls) fftw : 269.25s CPU 157.16s WALL ( 368232 calls) Parallel routines fft_scatter : 74.01s CPU 55.41s WALL ( 368513 calls) PWSCF : 10m27.91s CPU 7m46.55s WALL This run was terminated on: 0:39:36 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=