Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:51:42 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 91 75 21 3481 2616 381 Max 92 76 22 3485 2629 385 Sum 3295 2725 757 125373 94473 13803 bravais-lattice index = 14 lattice parameter (alat) = 12.1716 a.u. unit-cell volume = 1275.0622 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 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)= 12.171631 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 125373 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 94473 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.35 Mb ( 662, 134) NL pseudopotentials 1.19 Mb ( 331, 236) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3482) G-vector shells 0.01 Mb ( 727) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.41 Mb ( 662, 536) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 0.97 Mb ( 236, 2, 134) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 111.97303, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 70.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 17.4 secs total energy = -925.43278496 Ry Harris-Foulkes estimate = -929.76072844 Ry estimated scf accuracy < 5.51673000 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.0 total cpu time spent up to now is 32.6 secs total energy = -923.14054939 Ry Harris-Foulkes estimate = -934.51166701 Ry estimated scf accuracy < 35.25411685 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-03, avg # of iterations = 3.9 total cpu time spent up to now is 47.2 secs total energy = -928.61496706 Ry Harris-Foulkes estimate = -928.85002722 Ry estimated scf accuracy < 0.65135040 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-04, avg # of iterations = 3.1 total cpu time spent up to now is 58.1 secs total energy = -928.65513296 Ry Harris-Foulkes estimate = -928.68371681 Ry estimated scf accuracy < 0.06220823 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-05, avg # of iterations = 3.7 total cpu time spent up to now is 74.2 secs total energy = -928.68880545 Ry Harris-Foulkes estimate = -928.70112477 Ry estimated scf accuracy < 0.02809869 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-05, avg # of iterations = 2.6 total cpu time spent up to now is 84.3 secs total energy = -928.68761735 Ry Harris-Foulkes estimate = -928.69056492 Ry estimated scf accuracy < 0.00549948 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-06, avg # of iterations = 3.4 total cpu time spent up to now is 98.8 secs total energy = -928.69154774 Ry Harris-Foulkes estimate = -928.69219706 Ry estimated scf accuracy < 0.00162493 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-06, avg # of iterations = 1.7 total cpu time spent up to now is 108.4 secs total energy = -928.69145821 Ry Harris-Foulkes estimate = -928.69163863 Ry estimated scf accuracy < 0.00048734 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-07, avg # of iterations = 3.2 total cpu time spent up to now is 121.8 secs total energy = -928.69168067 Ry Harris-Foulkes estimate = -928.69169104 Ry estimated scf accuracy < 0.00001806 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 135.6 secs total energy = -928.69168686 Ry Harris-Foulkes estimate = -928.69168794 Ry estimated scf accuracy < 0.00000329 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-09, avg # of iterations = 2.0 total cpu time spent up to now is 145.2 secs total energy = -928.69168642 Ry Harris-Foulkes estimate = -928.69168700 Ry estimated scf accuracy < 0.00000128 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 158.3 secs total energy = -928.69168696 Ry Harris-Foulkes estimate = -928.69168697 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 5.0 total cpu time spent up to now is 172.1 secs total energy = -928.69168697 Ry Harris-Foulkes estimate = -928.69168697 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-11, avg # of iterations = 2.1 total cpu time spent up to now is 182.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11791 PWs) bands (ev): -56.1643 -56.1643 -56.1631 -56.1631 -44.3544 -44.3544 -44.3444 -44.3444 -44.3444 -44.3444 -44.3444 -44.3444 -32.1635 -32.1635 -32.1573 -32.1573 -29.7449 -29.7449 -29.7449 -29.7449 -29.7368 -29.7368 -29.7368 -29.7368 -16.4986 -16.4986 -16.4438 -16.4438 -16.4438 -16.4438 -16.3920 -16.3920 -16.2998 -16.2998 -16.2601 -16.2601 -16.2505 -16.2505 -16.2505 -16.2505 -16.2095 -16.2095 -16.2095 -16.2095 -16.1836 -16.1836 -16.1836 -16.1836 -12.0211 -12.0211 -11.4962 -11.4962 -11.4088 -11.4088 -11.3422 -11.3422 -11.2888 -11.2888 -11.2888 -11.2888 -11.2228 -11.2228 -11.2228 -11.2228 0.5611 0.5611 0.5611 0.5611 0.6972 0.6972 0.6972 0.6972 0.7190 0.7190 1.1945 1.1945 1.1945 1.1945 1.2083 1.2083 1.6853 1.6853 1.8148 1.8148 1.8148 1.8148 2.0790 2.0790 2.3264 2.3264 2.4313 2.4313 2.4313 2.4313 3.6756 3.6756 3.6921 3.6921 3.6921 3.6921 3.9664 3.9664 4.0643 4.0643 4.0643 4.0643 4.0888 4.0888 4.1061 4.1061 4.1061 4.1061 8.6032 8.6032 8.6032 8.6032 8.8943 8.8943 8.8943 8.8943 9.5844 9.5844 10.2061 10.2061 10.2620 10.2620 10.2620 10.2620 11.3214 11.3214 11.3214 11.3214 11.3237 11.3237 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2449 ( 11825 PWs) bands (ev): -56.1643 -56.1643 -56.1632 -56.1632 -44.3537 -44.3537 -44.3451 -44.3451 -44.3444 -44.3444 -44.3444 -44.3444 -32.1631 -32.1631 -32.1578 -32.1578 -29.7454 -29.7454 -29.7442 -29.7442 -29.7375 -29.7375 -29.7363 -29.7363 -16.4908 -16.4908 -16.4420 -16.4420 -16.4409 -16.4409 -16.3942 -16.3942 -16.2983 -16.2983 -16.2618 -16.2618 -16.2515 -16.2515 -16.2461 -16.2461 -16.2179 -16.2179 -16.2102 -16.2102 -16.1892 -16.1892 -16.1847 -16.1847 -11.9663 -11.9663 -11.5325 -11.5325 -11.4214 -11.4214 -11.3402 -11.3402 -11.3096 -11.3096 -11.2848 -11.2848 -11.2273 -11.2273 -11.2126 -11.2126 0.5948 0.5948 0.5995 0.5995 0.6263 0.6263 0.7019 0.7019 0.7072 0.7072 1.0218 1.0218 1.1882 1.1882 1.2019 1.2019 1.7260 1.7260 1.7271 1.7271 1.8802 1.8802 2.1797 2.1797 2.4608 2.4608 2.5471 2.5471 2.6019 2.6019 3.6582 3.6582 3.6729 3.6729 3.7151 3.7151 3.8272 3.8272 3.9557 3.9557 3.9925 3.9925 4.0548 4.0548 4.0726 4.0726 4.0837 4.0837 8.6270 8.6270 8.6302 8.6302 8.9077 8.9077 8.9078 8.9078 9.8434 9.8434 10.2188 10.2188 10.2545 10.2545 10.2739 10.2739 10.9217 10.9217 11.2857 11.2857 11.2893 11.2893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4899 ( 11774 PWs) bands (ev): -56.1641 -56.1641 -56.1634 -56.1634 -44.3522 -44.3522 -44.3466 -44.3466 -44.3444 -44.3444 -44.3444 -44.3444 -32.1622 -32.1622 -32.1587 -32.1587 -29.7461 -29.7461 -29.7426 -29.7426 -29.7391 -29.7391 -29.7356 -29.7356 -16.4770 -16.4770 -16.4389 -16.4389 -16.4321 -16.4321 -16.4026 -16.4026 -16.2942 -16.2942 -16.2624 -16.2624 -16.2538 -16.2538 -16.2344 -16.2344 -16.2344 -16.2344 -16.2146 -16.2146 -16.1991 -16.1991 -16.1860 -16.1860 -11.8413 -11.8413 -11.6183 -11.6183 -11.4585 -11.4585 -11.3432 -11.3432 -11.3274 -11.3274 -11.2765 -11.2765 -11.2364 -11.2364 -11.1981 -11.1981 0.4235 0.4235 0.6286 0.6286 0.6500 0.6500 0.7442 0.7442 0.7590 0.7590 0.9405 0.9405 1.2029 1.2029 1.2275 1.2275 1.5396 1.5396 1.5438 1.5438 2.1315 2.1315 2.2942 2.2942 2.7193 2.7193 2.7994 2.7994 2.9712 2.9712 3.4152 3.4152 3.5182 3.5182 3.5291 3.5291 3.7738 3.7738 3.9134 3.9134 3.9332 3.9332 3.9907 3.9907 4.0061 4.0061 4.0403 4.0403 8.6688 8.6688 8.6786 8.6786 8.9248 8.9248 8.9257 8.9257 9.7842 9.7842 10.2590 10.2590 10.2937 10.2937 10.3629 10.3629 11.1162 11.1162 11.2280 11.2280 11.2360 11.2360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0816 ( 11825 PWs) bands (ev): -56.1643 -56.1643 -56.1632 -56.1632 -44.3537 -44.3537 -44.3451 -44.3451 -44.3444 -44.3444 -44.3444 -44.3444 -32.1631 -32.1631 -32.1578 -32.1578 -29.7454 -29.7454 -29.7442 -29.7442 -29.7375 -29.7375 -29.7363 -29.7363 -16.4908 -16.4908 -16.4420 -16.4420 -16.4409 -16.4409 -16.3942 -16.3942 -16.2983 -16.2983 -16.2618 -16.2618 -16.2515 -16.2515 -16.2461 -16.2461 -16.2179 -16.2179 -16.2102 -16.2102 -16.1892 -16.1892 -16.1847 -16.1847 -11.9663 -11.9663 -11.5325 -11.5325 -11.4214 -11.4214 -11.3402 -11.3402 -11.3096 -11.3096 -11.2848 -11.2848 -11.2273 -11.2273 -11.2126 -11.2126 0.5948 0.5948 0.5995 0.5995 0.6263 0.6263 0.7019 0.7019 0.7072 0.7072 1.0218 1.0218 1.1882 1.1882 1.2019 1.2019 1.7260 1.7260 1.7271 1.7271 1.8802 1.8802 2.1797 2.1797 2.4608 2.4608 2.5471 2.5471 2.6019 2.6019 3.6582 3.6582 3.6729 3.6729 3.7151 3.7151 3.8272 3.8272 3.9557 3.9557 3.9925 3.9925 4.0548 4.0548 4.0726 4.0726 4.0837 4.0837 8.6270 8.6270 8.6302 8.6302 8.9077 8.9077 8.9078 8.9078 9.8434 9.8434 10.2188 10.2188 10.2545 10.2545 10.2739 10.2739 10.9217 10.9217 11.2857 11.2857 11.2893 11.2893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.1633 ( 11799 PWs) bands (ev): -56.1643 -56.1643 -56.1632 -56.1632 -44.3535 -44.3535 -44.3453 -44.3453 -44.3444 -44.3444 -44.3444 -44.3444 -32.1629 -32.1629 -32.1579 -32.1579 -29.7448 -29.7448 -29.7448 -29.7448 -29.7369 -29.7369 -29.7369 -29.7369 -16.4878 -16.4878 -16.4435 -16.4435 -16.4382 -16.4382 -16.3948 -16.3948 -16.2974 -16.2974 -16.2630 -16.2630 -16.2499 -16.2499 -16.2465 -16.2465 -16.2177 -16.2177 -16.2129 -16.2129 -16.1885 -16.1885 -16.1877 -16.1877 -11.9493 -11.9493 -11.5431 -11.5431 -11.4187 -11.4187 -11.3426 -11.3426 -11.3030 -11.3030 -11.2958 -11.2958 -11.2281 -11.2281 -11.2151 -11.2151 0.5596 0.5596 0.6337 0.6337 0.6469 0.6469 0.6688 0.6688 0.7654 0.7654 0.9329 0.9329 1.1854 1.1854 1.1892 1.1892 1.6879 1.6879 1.6989 1.6989 1.9868 1.9868 2.2048 2.2048 2.4795 2.4795 2.5966 2.5966 2.6375 2.6375 3.6781 3.6781 3.6898 3.6898 3.6956 3.6956 3.7965 3.7965 3.9301 3.9301 3.9568 3.9568 4.0322 4.0322 4.0510 4.0510 4.0738 4.0738 8.5869 8.5869 8.6936 8.6936 8.8680 8.8680 8.9421 8.9421 10.0388 10.0388 10.1511 10.1511 10.2166 10.2166 10.2408 10.2408 10.8731 10.8731 11.2492 11.2492 11.2494 11.2494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.4082 ( 11818 PWs) bands (ev): -56.1641 -56.1641 -56.1634 -56.1634 -44.3521 -44.3521 -44.3467 -44.3467 -44.3444 -44.3444 -44.3444 -44.3444 -32.1621 -32.1621 -32.1588 -32.1588 -29.7458 -29.7458 -29.7432 -29.7432 -29.7385 -29.7385 -29.7359 -29.7359 -16.4744 -16.4744 -16.4423 -16.4423 -16.4313 -16.4313 -16.4016 -16.4016 -16.2935 -16.2935 -16.2654 -16.2654 -16.2514 -16.2514 -16.2371 -16.2371 -16.2318 -16.2318 -16.2143 -16.2143 -16.1987 -16.1987 -16.1887 -16.1887 -11.8485 -11.8485 -11.6045 -11.6045 -11.4423 -11.4423 -11.3575 -11.3575 -11.3235 -11.3235 -11.2783 -11.2783 -11.2371 -11.2371 -11.2084 -11.2084 0.4334 0.4334 0.5838 0.5838 0.6020 0.6020 0.8050 0.8050 0.8702 0.8702 0.9435 0.9435 1.1119 1.1119 1.2035 1.2035 1.5103 1.5103 1.5313 1.5313 2.1826 2.1826 2.3499 2.3499 2.6680 2.6680 2.8249 2.8249 2.9070 2.9070 3.4338 3.4338 3.5790 3.5790 3.7298 3.7298 3.7579 3.7579 3.8226 3.8226 3.8745 3.8745 3.9565 3.9565 3.9822 3.9822 4.0314 4.0314 8.6195 8.6195 8.7587 8.7587 8.8443 8.8443 8.9549 8.9549 9.8996 9.8996 10.1437 10.1437 10.2332 10.2332 10.6074 10.6074 10.9119 10.9119 11.0916 11.0916 11.1986 11.1986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.5715 ( 11806 PWs) bands (ev): -56.1640 -56.1640 -56.1635 -56.1635 -44.3513 -44.3513 -44.3475 -44.3475 -44.3444 -44.3444 -44.3444 -44.3444 -32.1616 -32.1616 -32.1592 -32.1592 -29.7462 -29.7462 -29.7415 -29.7415 -29.7402 -29.7402 -29.7354 -29.7354 -16.4689 -16.4689 -16.4406 -16.4406 -16.4271 -16.4271 -16.4075 -16.4075 -16.2921 -16.2921 -16.2628 -16.2628 -16.2542 -16.2542 -16.2396 -16.2396 -16.2294 -16.2294 -16.2151 -16.2151 -16.2053 -16.2053 -16.1887 -16.1887 -11.7827 -11.7827 -11.6484 -11.6484 -11.4661 -11.4661 -11.3638 -11.3638 -11.3299 -11.3299 -11.2649 -11.2649 -11.2417 -11.2417 -11.2041 -11.2041 0.3234 0.3234 0.5789 0.5789 0.6651 0.6651 0.8641 0.8641 0.8964 0.8964 0.9740 0.9740 1.1121 1.1121 1.2140 1.2140 1.4203 1.4203 1.4273 1.4273 2.2860 2.2860 2.3483 2.3483 2.8034 2.8034 2.8770 2.8770 3.1362 3.1362 3.2538 3.2538 3.5499 3.5499 3.5697 3.5697 3.7869 3.7869 3.8522 3.8522 3.8911 3.8911 3.9115 3.9115 3.9272 3.9272 3.9961 3.9961 8.6864 8.6864 8.7336 8.7336 8.8491 8.8491 8.9279 8.9279 9.7367 9.7367 10.2668 10.2668 10.3346 10.3346 10.4059 10.4059 10.8797 10.8797 11.2044 11.2044 11.7584 11.7584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.3266 ( 11812 PWs) bands (ev): -56.1642 -56.1642 -56.1633 -56.1633 -44.3527 -44.3527 -44.3461 -44.3461 -44.3444 -44.3444 -44.3444 -44.3444 -32.1625 -32.1625 -32.1584 -32.1584 -29.7458 -29.7458 -29.7432 -29.7432 -29.7385 -29.7385 -29.7358 -29.7358 -16.4800 -16.4800 -16.4412 -16.4412 -16.4352 -16.4352 -16.3988 -16.3988 -16.2955 -16.2955 -16.2635 -16.2635 -16.2523 -16.2523 -16.2396 -16.2396 -16.2283 -16.2283 -16.2117 -16.2117 -16.1966 -16.1966 -16.1869 -16.1869 -11.8880 -11.8880 -11.5793 -11.5793 -11.4398 -11.4398 -11.3509 -11.3509 -11.3239 -11.3239 -11.2769 -11.2769 -11.2324 -11.2324 -11.2071 -11.2071 0.4468 0.4468 0.5869 0.5869 0.6895 0.6895 0.7199 0.7199 0.8029 0.8029 1.0271 1.0271 1.0848 1.0848 1.1956 1.1956 1.5887 1.5887 1.6010 1.6010 2.0640 2.0640 2.3037 2.3037 2.6069 2.6069 2.7464 2.7464 2.8057 2.8057 3.4766 3.4766 3.7023 3.7023 3.7157 3.7157 3.7778 3.7778 3.8144 3.8144 3.9305 3.9305 3.9919 3.9919 4.0071 4.0071 4.0353 4.0353 8.6469 8.6469 8.6857 8.6857 8.9044 8.9044 8.9104 8.9104 9.8603 9.8603 10.1842 10.1842 10.2846 10.2846 10.6672 10.6672 10.8021 10.8021 10.9765 10.9765 11.2601 11.2601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1633 ( 11774 PWs) bands (ev): -56.1641 -56.1641 -56.1634 -56.1634 -44.3522 -44.3522 -44.3465 -44.3465 -44.3444 -44.3444 -44.3444 -44.3444 -32.1622 -32.1622 -32.1587 -32.1587 -29.7461 -29.7461 -29.7426 -29.7426 -29.7391 -29.7391 -29.7356 -29.7356 -16.4770 -16.4770 -16.4389 -16.4389 -16.4321 -16.4321 -16.4026 -16.4026 -16.2942 -16.2942 -16.2624 -16.2624 -16.2538 -16.2538 -16.2344 -16.2344 -16.2344 -16.2344 -16.2146 -16.2146 -16.1991 -16.1991 -16.1860 -16.1860 -11.8413 -11.8413 -11.6183 -11.6183 -11.4584 -11.4584 -11.3432 -11.3432 -11.3274 -11.3274 -11.2765 -11.2765 -11.2364 -11.2364 -11.1981 -11.1981 0.4235 0.4235 0.6286 0.6286 0.6500 0.6500 0.7442 0.7442 0.7590 0.7590 0.9405 0.9405 1.2029 1.2029 1.2275 1.2275 1.5396 1.5396 1.5438 1.5438 2.1315 2.1315 2.2942 2.2942 2.7193 2.7193 2.7994 2.7994 2.9712 2.9712 3.4152 3.4152 3.5182 3.5182 3.5291 3.5291 3.7738 3.7738 3.9134 3.9134 3.9332 3.9332 3.9907 3.9907 4.0061 4.0061 4.0403 4.0403 8.6688 8.6688 8.6786 8.6786 8.9248 8.9248 8.9257 8.9257 9.7842 9.7842 10.2590 10.2590 10.2937 10.2937 10.3629 10.3629 11.1162 11.1162 11.2280 11.2280 11.2360 11.2360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0816 ( 11818 PWs) bands (ev): -56.1641 -56.1641 -56.1634 -56.1634 -44.3521 -44.3521 -44.3467 -44.3467 -44.3444 -44.3444 -44.3444 -44.3444 -32.1621 -32.1621 -32.1588 -32.1588 -29.7458 -29.7458 -29.7432 -29.7432 -29.7385 -29.7385 -29.7359 -29.7359 -16.4744 -16.4744 -16.4423 -16.4423 -16.4313 -16.4313 -16.4016 -16.4016 -16.2935 -16.2935 -16.2654 -16.2654 -16.2514 -16.2514 -16.2371 -16.2371 -16.2318 -16.2318 -16.2143 -16.2143 -16.1987 -16.1987 -16.1887 -16.1887 -11.8485 -11.8485 -11.6045 -11.6045 -11.4423 -11.4423 -11.3575 -11.3575 -11.3235 -11.3235 -11.2783 -11.2783 -11.2371 -11.2371 -11.2084 -11.2084 0.4334 0.4334 0.5838 0.5838 0.6020 0.6020 0.8050 0.8050 0.8702 0.8702 0.9435 0.9435 1.1119 1.1119 1.2035 1.2035 1.5103 1.5103 1.5313 1.5313 2.1826 2.1826 2.3499 2.3499 2.6680 2.6680 2.8249 2.8249 2.9070 2.9070 3.4338 3.4338 3.5790 3.5790 3.7298 3.7298 3.7579 3.7579 3.8226 3.8226 3.8745 3.8745 3.9565 3.9565 3.9822 3.9822 4.0314 4.0314 8.6195 8.6195 8.7587 8.7587 8.8443 8.8443 8.9549 8.9549 9.8996 9.8996 10.1437 10.1437 10.2332 10.2332 10.6074 10.6074 10.9119 10.9119 11.0916 11.0916 11.1986 11.1986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.3266 ( 11834 PWs) bands (ev): -56.1639 -56.1639 -56.1636 -56.1636 -44.3510 -44.3510 -44.3479 -44.3479 -44.3444 -44.3444 -44.3444 -44.3444 -32.1614 -32.1614 -32.1595 -32.1595 -29.7447 -29.7447 -29.7447 -29.7447 -29.7370 -29.7370 -29.7370 -29.7370 -16.4637 -16.4637 -16.4470 -16.4470 -16.4244 -16.4244 -16.4068 -16.4068 -16.2878 -16.2878 -16.2731 -16.2731 -16.2459 -16.2459 -16.2362 -16.2362 -16.2335 -16.2335 -16.2220 -16.2220 -16.1963 -16.1963 -16.1952 -16.1952 -11.7896 -11.7896 -11.6453 -11.6453 -11.4189 -11.4189 -11.3805 -11.3805 -11.3135 -11.3135 -11.2959 -11.2959 -11.2392 -11.2392 -11.2198 -11.2198 0.5239 0.5239 0.5365 0.5365 0.5559 0.5559 0.6446 0.6446 0.9651 0.9651 1.0221 1.0221 1.2018 1.2018 1.2050 1.2050 1.3569 1.3569 1.3950 1.3950 2.3354 2.3354 2.4342 2.4342 2.7823 2.7823 2.9666 2.9666 2.9937 2.9937 3.3187 3.3187 3.6063 3.6063 3.6343 3.6343 3.7463 3.7463 3.7492 3.7492 3.7570 3.7570 3.8836 3.8836 4.0194 4.0194 4.0351 4.0351 8.6117 8.6117 8.7485 8.7485 8.8759 8.8759 8.9786 8.9786 10.0277 10.0277 10.1705 10.1705 10.1813 10.1813 10.1940 10.1940 11.1482 11.1482 11.1511 11.1511 11.3602 11.3602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.6532 ( 11824 PWs) bands (ev): -56.1638 -56.1638 -56.1637 -56.1637 -44.3499 -44.3499 -44.3489 -44.3489 -44.3444 -44.3444 -44.3444 -44.3444 -32.1607 -32.1607 -32.1601 -32.1601 -29.7459 -29.7459 -29.7427 -29.7427 -29.7390 -29.7390 -29.7358 -29.7358 -16.4581 -16.4581 -16.4474 -16.4474 -16.4194 -16.4194 -16.4135 -16.4135 -16.2877 -16.2877 -16.2703 -16.2703 -16.2485 -16.2485 -16.2416 -16.2416 -16.2273 -16.2273 -16.2209 -16.2209 -16.2050 -16.2050 -16.1926 -16.1926 -11.7206 -11.7206 -11.6932 -11.6932 -11.4448 -11.4448 -11.3863 -11.3863 -11.3288 -11.3288 -11.2703 -11.2703 -11.2387 -11.2387 -11.2208 -11.2208 0.3401 0.3401 0.5350 0.5350 0.6048 0.6048 0.8196 0.8196 1.0892 1.0892 1.0941 1.0941 1.1570 1.1570 1.1877 1.1877 1.2498 1.2498 1.2560 1.2560 2.4161 2.4161 2.4188 2.4188 2.8752 2.8752 3.0077 3.0077 3.1161 3.1161 3.2037 3.2037 3.6075 3.6075 3.6241 3.6241 3.7174 3.7174 3.7254 3.7254 3.8128 3.8128 3.8360 3.8360 3.9453 3.9453 4.0113 4.0113 8.6789 8.6789 8.7108 8.7108 8.8797 8.8797 8.9394 8.9394 9.8216 9.8216 10.1670 10.1670 10.2169 10.2169 10.4234 10.4234 10.8648 10.8648 11.1546 11.1546 12.2737 12.2737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.4082 ( 11806 PWs) bands (ev): -56.1640 -56.1640 -56.1635 -56.1635 -44.3513 -44.3513 -44.3475 -44.3475 -44.3444 -44.3444 -44.3444 -44.3444 -32.1616 -32.1616 -32.1592 -32.1592 -29.7462 -29.7462 -29.7415 -29.7415 -29.7402 -29.7402 -29.7354 -29.7354 -16.4689 -16.4689 -16.4406 -16.4406 -16.4271 -16.4271 -16.4075 -16.4075 -16.2921 -16.2921 -16.2628 -16.2628 -16.2542 -16.2542 -16.2396 -16.2396 -16.2294 -16.2294 -16.2151 -16.2151 -16.2053 -16.2053 -16.1887 -16.1887 -11.7827 -11.7827 -11.6484 -11.6484 -11.4661 -11.4661 -11.3638 -11.3638 -11.3299 -11.3299 -11.2649 -11.2649 -11.2417 -11.2417 -11.2041 -11.2041 0.3234 0.3234 0.5789 0.5789 0.6651 0.6651 0.8641 0.8641 0.8964 0.8964 0.9740 0.9740 1.1121 1.1121 1.2140 1.2140 1.4203 1.4203 1.4273 1.4273 2.2860 2.2860 2.3483 2.3483 2.8034 2.8034 2.8770 2.8770 3.1362 3.1362 3.2538 3.2538 3.5499 3.5499 3.5697 3.5697 3.7869 3.7869 3.8522 3.8522 3.8911 3.8911 3.9115 3.9115 3.9272 3.9272 3.9961 3.9961 8.6864 8.6864 8.7336 8.7336 8.8491 8.8491 8.9279 8.9279 9.7367 9.7367 10.2668 10.2668 10.3346 10.3346 10.4059 10.4059 10.8797 10.8797 11.2044 11.2044 11.7584 11.7584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 11818 PWs) bands (ev): -56.1641 -56.1641 -56.1634 -56.1634 -44.3521 -44.3521 -44.3467 -44.3467 -44.3444 -44.3444 -44.3444 -44.3444 -32.1621 -32.1621 -32.1588 -32.1588 -29.7458 -29.7458 -29.7432 -29.7432 -29.7385 -29.7385 -29.7359 -29.7359 -16.4744 -16.4744 -16.4423 -16.4423 -16.4313 -16.4313 -16.4016 -16.4016 -16.2935 -16.2935 -16.2654 -16.2654 -16.2514 -16.2514 -16.2371 -16.2371 -16.2318 -16.2318 -16.2143 -16.2143 -16.1987 -16.1987 -16.1887 -16.1887 -11.8485 -11.8485 -11.6045 -11.6045 -11.4423 -11.4423 -11.3575 -11.3575 -11.3235 -11.3235 -11.2783 -11.2783 -11.2371 -11.2371 -11.2084 -11.2084 0.4334 0.4334 0.5838 0.5838 0.6020 0.6020 0.8050 0.8050 0.8702 0.8702 0.9435 0.9435 1.1119 1.1119 1.2035 1.2035 1.5103 1.5103 1.5313 1.5313 2.1826 2.1826 2.3499 2.3499 2.6680 2.6680 2.8249 2.8249 2.9070 2.9070 3.4338 3.4338 3.5790 3.5790 3.7298 3.7298 3.7579 3.7579 3.8226 3.8226 3.8745 3.8745 3.9565 3.9565 3.9822 3.9822 4.0314 4.0314 8.6195 8.6195 8.7587 8.7587 8.8443 8.8443 8.9549 8.9549 9.8996 9.8996 10.1437 10.1437 10.2332 10.2332 10.6074 10.6074 10.9119 10.9119 11.0916 11.0916 11.1986 11.1986 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 11812 PWs) bands (ev): -56.1642 -56.1642 -56.1633 -56.1633 -44.3527 -44.3527 -44.3461 -44.3461 -44.3444 -44.3444 -44.3444 -44.3444 -32.1625 -32.1625 -32.1584 -32.1584 -29.7458 -29.7458 -29.7432 -29.7432 -29.7385 -29.7385 -29.7358 -29.7358 -16.4800 -16.4800 -16.4412 -16.4412 -16.4352 -16.4352 -16.3988 -16.3988 -16.2955 -16.2955 -16.2635 -16.2635 -16.2523 -16.2523 -16.2396 -16.2396 -16.2283 -16.2283 -16.2117 -16.2117 -16.1966 -16.1966 -16.1869 -16.1869 -11.8880 -11.8880 -11.5793 -11.5793 -11.4398 -11.4398 -11.3509 -11.3509 -11.3239 -11.3239 -11.2769 -11.2769 -11.2324 -11.2324 -11.2071 -11.2071 0.4468 0.4468 0.5869 0.5869 0.6895 0.6895 0.7199 0.7199 0.8029 0.8029 1.0271 1.0271 1.0848 1.0848 1.1956 1.1956 1.5887 1.5887 1.6010 1.6010 2.0640 2.0640 2.3037 2.3037 2.6069 2.6069 2.7464 2.7464 2.8057 2.8057 3.4766 3.4766 3.7023 3.7023 3.7157 3.7157 3.7778 3.7778 3.8144 3.8144 3.9305 3.9305 3.9919 3.9919 4.0071 4.0071 4.0353 4.0353 8.6469 8.6469 8.6857 8.6857 8.9044 8.9044 8.9104 8.9104 9.8603 9.8603 10.1842 10.1842 10.2846 10.2846 10.6672 10.6672 10.8021 10.8021 10.9765 10.9765 11.2601 11.2601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 11812 PWs) bands (ev): -56.1639 -56.1639 -56.1636 -56.1636 -44.3507 -44.3507 -44.3481 -44.3481 -44.3444 -44.3444 -44.3444 -44.3444 -32.1612 -32.1612 -32.1597 -32.1597 -29.7462 -29.7462 -29.7419 -29.7419 -29.7398 -29.7398 -29.7355 -29.7355 -16.4626 -16.4626 -16.4442 -16.4442 -16.4241 -16.4241 -16.4097 -16.4097 -16.2902 -16.2902 -16.2658 -16.2658 -16.2523 -16.2523 -16.2404 -16.2404 -16.2288 -16.2288 -16.2152 -16.2152 -16.2072 -16.2072 -16.1912 -16.1912 -11.7599 -11.7599 -11.6572 -11.6572 -11.4534 -11.4534 -11.3863 -11.3863 -11.3277 -11.3277 -11.2606 -11.2606 -11.2430 -11.2430 -11.2147 -11.2147 0.3403 0.3403 0.4509 0.4509 0.7432 0.7432 0.9070 0.9070 0.9577 0.9577 1.0277 1.0277 1.1177 1.1177 1.1603 1.1603 1.3227 1.3227 1.3532 1.3532 2.3480 2.3480 2.4179 2.4179 2.8365 2.8365 2.9224 2.9224 3.1176 3.1176 3.2520 3.2520 3.6103 3.6103 3.6589 3.6589 3.7419 3.7419 3.7561 3.7561 3.8555 3.8555 3.8713 3.8713 3.9305 3.9305 3.9558 3.9558 8.6661 8.6661 8.7730 8.7730 8.8262 8.8262 8.9287 8.9287 9.8108 9.8108 10.0668 10.0668 10.3540 10.3540 10.5560 10.5560 10.8370 10.8370 11.0584 11.0584 11.8714 11.8714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 11806 PWs) bands (ev): -56.1640 -56.1640 -56.1635 -56.1635 -44.3513 -44.3513 -44.3475 -44.3475 -44.3444 -44.3444 -44.3444 -44.3444 -32.1616 -32.1616 -32.1592 -32.1592 -29.7462 -29.7462 -29.7415 -29.7415 -29.7402 -29.7402 -29.7354 -29.7354 -16.4689 -16.4689 -16.4406 -16.4406 -16.4271 -16.4271 -16.4075 -16.4075 -16.2921 -16.2921 -16.2628 -16.2628 -16.2542 -16.2542 -16.2396 -16.2396 -16.2294 -16.2294 -16.2151 -16.2151 -16.2053 -16.2053 -16.1887 -16.1887 -11.7827 -11.7827 -11.6484 -11.6484 -11.4661 -11.4661 -11.3638 -11.3638 -11.3299 -11.3299 -11.2649 -11.2649 -11.2417 -11.2417 -11.2041 -11.2041 0.3234 0.3234 0.5789 0.5789 0.6651 0.6651 0.8641 0.8641 0.8964 0.8964 0.9740 0.9740 1.1121 1.1121 1.2140 1.2140 1.4203 1.4203 1.4273 1.4273 2.2860 2.2860 2.3483 2.3483 2.8034 2.8034 2.8770 2.8770 3.1362 3.1362 3.2538 3.2538 3.5499 3.5499 3.5697 3.5697 3.7869 3.7869 3.8522 3.8522 3.8911 3.8911 3.9115 3.9115 3.9272 3.9272 3.9961 3.9961 8.6864 8.6864 8.7336 8.7336 8.8491 8.8491 8.9279 8.9279 9.7367 9.7367 10.2668 10.2668 10.3346 10.3346 10.4059 10.4059 10.8797 10.8797 11.2044 11.2044 11.7584 11.7584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 11812 PWs) bands (ev): -56.1639 -56.1639 -56.1636 -56.1636 -44.3507 -44.3507 -44.3481 -44.3481 -44.3444 -44.3444 -44.3444 -44.3444 -32.1612 -32.1612 -32.1597 -32.1597 -29.7462 -29.7462 -29.7419 -29.7419 -29.7398 -29.7398 -29.7355 -29.7355 -16.4626 -16.4626 -16.4442 -16.4442 -16.4241 -16.4241 -16.4097 -16.4097 -16.2902 -16.2902 -16.2658 -16.2658 -16.2523 -16.2523 -16.2404 -16.2404 -16.2288 -16.2288 -16.2152 -16.2152 -16.2072 -16.2072 -16.1912 -16.1912 -11.7599 -11.7599 -11.6572 -11.6572 -11.4534 -11.4534 -11.3863 -11.3863 -11.3277 -11.3277 -11.2606 -11.2606 -11.2430 -11.2430 -11.2147 -11.2147 0.3403 0.3403 0.4509 0.4509 0.7432 0.7432 0.9070 0.9070 0.9577 0.9577 1.0277 1.0277 1.1177 1.1177 1.1603 1.1603 1.3227 1.3227 1.3532 1.3532 2.3480 2.3480 2.4179 2.4179 2.8365 2.8365 2.9224 2.9224 3.1176 3.1176 3.2520 3.2520 3.6103 3.6103 3.6589 3.6589 3.7419 3.7419 3.7561 3.7561 3.8555 3.8555 3.8712 3.8712 3.9305 3.9305 3.9558 3.9558 8.6661 8.6661 8.7730 8.7730 8.8262 8.8262 8.9287 8.9287 9.8108 9.8108 10.0668 10.0668 10.3540 10.3540 10.5560 10.5560 10.8370 10.8370 11.0584 11.0584 11.8714 11.8714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 11824 PWs) bands (ev): -56.1638 -56.1638 -56.1637 -56.1637 -44.3499 -44.3499 -44.3489 -44.3489 -44.3444 -44.3444 -44.3444 -44.3444 -32.1607 -32.1607 -32.1601 -32.1601 -29.7459 -29.7459 -29.7427 -29.7427 -29.7390 -29.7390 -29.7358 -29.7358 -16.4581 -16.4581 -16.4474 -16.4474 -16.4194 -16.4194 -16.4135 -16.4135 -16.2877 -16.2877 -16.2703 -16.2703 -16.2485 -16.2485 -16.2416 -16.2416 -16.2273 -16.2273 -16.2209 -16.2209 -16.2050 -16.2050 -16.1926 -16.1926 -11.7206 -11.7206 -11.6932 -11.6932 -11.4448 -11.4448 -11.3863 -11.3863 -11.3288 -11.3288 -11.2703 -11.2703 -11.2387 -11.2387 -11.2208 -11.2208 0.3401 0.3401 0.5350 0.5350 0.6048 0.6048 0.8196 0.8196 1.0892 1.0892 1.0941 1.0941 1.1570 1.1570 1.1877 1.1877 1.2498 1.2498 1.2560 1.2560 2.4161 2.4161 2.4188 2.4188 2.8752 2.8752 3.0077 3.0077 3.1161 3.1161 3.2037 3.2037 3.6075 3.6075 3.6241 3.6241 3.7174 3.7174 3.7254 3.7254 3.8128 3.8128 3.8360 3.8360 3.9453 3.9453 4.0113 4.0113 8.6789 8.6789 8.7108 8.7108 8.8797 8.8797 8.9394 8.9394 9.8216 9.8216 10.1670 10.1670 10.2169 10.2169 10.4234 10.4234 10.8648 10.8648 11.1546 11.1546 12.2737 12.2737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.0201 ev ! total energy = -928.69168696 Ry Harris-Foulkes estimate = -928.69168697 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -507.48370497 Ry hartree contribution = 298.69513048 Ry xc contribution = -157.93370177 Ry ewald contribution = -561.96941071 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file Na2MoO4.save init_run : 4.12s CPU 4.26s WALL ( 1 calls) electrons : 174.52s CPU 176.08s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 3.59s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 151.57s CPU 152.94s WALL ( 14 calls) sum_band : 21.68s CPU 21.83s WALL ( 14 calls) v_of_rho : 0.12s CPU 0.10s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.10s WALL ( 15 calls) newd : 1.00s CPU 1.06s WALL ( 15 calls) mix_rho : 0.10s CPU 0.11s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.43s WALL ( 551 calls) cegterg : 147.35s CPU 148.59s WALL ( 266 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.13s WALL ( 266 calls) addusdens : 0.84s CPU 0.86s WALL ( 14 calls) Called by *egterg: h_psi : 94.22s CPU 95.09s WALL ( 1094 calls) s_psi : 5.90s CPU 5.93s WALL ( 1094 calls) g_psi : 0.22s CPU 0.23s WALL ( 809 calls) cdiaghg : 27.47s CPU 27.94s WALL ( 1075 calls) cegterg:over : 7.58s CPU 7.52s WALL ( 809 calls) cegterg:upda : 6.35s CPU 6.29s WALL ( 809 calls) cegterg:last : 2.52s CPU 2.48s WALL ( 266 calls) cdiaghg:chol : 1.66s CPU 1.74s WALL ( 1075 calls) cdiaghg:inve : 1.27s CPU 1.31s WALL ( 1075 calls) cdiaghg:para : 2.35s CPU 2.36s WALL ( 2150 calls) Called by h_psi: h_psi:vloc : 80.39s CPU 81.26s WALL ( 1094 calls) h_psi:vnl : 13.26s CPU 13.29s WALL ( 1094 calls) add_vuspsi : 6.36s CPU 6.35s WALL ( 1094 calls) General routines calbec : 9.49s CPU 9.55s WALL ( 1360 calls) fft : 0.22s CPU 0.21s WALL ( 449 calls) ffts : 0.06s CPU 0.05s WALL ( 116 calls) fftw : 90.60s CPU 91.57s WALL ( 443812 calls) interpolate : 0.11s CPU 0.10s WALL ( 116 calls) Parallel routines fft_scatter : 28.82s CPU 28.92s WALL ( 444377 calls) PWSCF : 3m 4.47s CPU 3m 7.95s WALL This run was terminated on: 20:54:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=