Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:56 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 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 49 49 14 2453 2453 366 Max 52 52 15 2457 2457 374 Sum 1781 1781 505 88383 88383 13359 bravais-lattice index = 14 lattice parameter (alat) = 7.3605 a.u. unit-cell volume = 625.9460 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 7.360483 celldm(2)= 1.000000 celldm(3)= 1.569705 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 1.569705 ) 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 0.637062 ) PseudoPot. # 1 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1592656), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3185312), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1592656), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3185312), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1592656), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3185312), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1592656), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3185312), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1592656), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3185312), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1592656), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3185312), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1592656), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3185312), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1592656), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3185312), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1592656), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3185312), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1592656), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3185312), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 88383 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 636, 62) NL pseudopotentials 0.54 Mb ( 318, 112) Each V/rho on FFT grid 0.11 Mb ( 6912) Each G-vector array 0.02 Mb ( 2456) G-vector shells 0.01 Mb ( 1134) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.41 Mb ( 636, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.21 Mb ( 112, 2, 62) Arrays for rho mixing 0.84 Mb ( 6912, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 51.96560, renormalised to 52.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 9.1 secs total energy = -458.81261980 Ry Harris-Foulkes estimate = -460.22115955 Ry estimated scf accuracy < 1.80396084 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 3.9 total cpu time spent up to now is 16.0 secs total energy = -458.85302529 Ry Harris-Foulkes estimate = -460.94967027 Ry estimated scf accuracy < 5.59385264 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 3.1 total cpu time spent up to now is 22.2 secs total energy = -459.76210759 Ry Harris-Foulkes estimate = -459.77460723 Ry estimated scf accuracy < 0.02931402 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-05, avg # of iterations = 3.9 total cpu time spent up to now is 28.7 secs total energy = -459.76722737 Ry Harris-Foulkes estimate = -459.76956556 Ry estimated scf accuracy < 0.00839783 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 2.2 total cpu time spent up to now is 34.0 secs total energy = -459.76712086 Ry Harris-Foulkes estimate = -459.76820128 Ry estimated scf accuracy < 0.00238284 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-06, avg # of iterations = 3.1 total cpu time spent up to now is 39.9 secs total energy = -459.76744729 Ry Harris-Foulkes estimate = -459.76744653 Ry estimated scf accuracy < 0.00000342 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-09, avg # of iterations = 3.6 total cpu time spent up to now is 48.9 secs total energy = -459.76745425 Ry Harris-Foulkes estimate = -459.76745446 Ry estimated scf accuracy < 0.00000081 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.0 total cpu time spent up to now is 54.6 secs total energy = -459.76745440 Ry Harris-Foulkes estimate = -459.76745440 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 60.9 secs total energy = -459.76745440 Ry Harris-Foulkes estimate = -459.76745441 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-11, avg # of iterations = 2.0 total cpu time spent up to now is 66.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11033 PWs) bands (ev): -46.9445 -46.9445 -46.9371 -46.9371 -46.4383 -46.4383 -46.3816 -46.3816 -39.9275 -39.9275 -39.8885 -39.8885 -19.0489 -19.0489 -19.0466 -19.0466 -18.8858 -18.8858 -18.8801 -18.8801 -18.8741 -18.8741 -18.8142 -18.8142 -18.5518 -18.5518 -18.4405 -18.4405 -18.4065 -18.4065 -18.2581 -18.2581 -18.2393 -18.2393 -18.1989 -18.1989 -5.9741 -5.9741 -5.5581 -5.5581 3.3522 3.3522 4.7830 4.7830 4.7915 4.7915 5.5260 5.5260 5.6878 5.6878 5.6984 5.6984 6.5781 6.5781 8.3580 8.3580 12.3019 12.3019 12.4074 12.4075 12.4097 12.4097 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 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 0.1593 ( 11077 PWs) bands (ev): -46.9436 -46.9436 -46.9381 -46.9381 -46.4383 -46.4383 -46.3816 -46.3816 -39.9275 -39.9275 -39.8885 -39.8885 -19.0551 -19.0551 -19.0399 -19.0399 -18.8844 -18.8844 -18.8765 -18.8765 -18.8749 -18.8749 -18.8185 -18.8185 -18.5509 -18.5509 -18.4403 -18.4403 -18.4074 -18.4074 -18.2581 -18.2581 -18.2401 -18.2401 -18.1990 -18.1990 -5.9143 -5.9143 -5.6169 -5.6169 3.4639 3.4639 4.8110 4.8110 4.8191 4.8191 4.8274 4.8274 5.6284 5.6284 5.6384 5.6384 7.4586 7.4586 8.5767 8.5767 11.7698 11.7698 11.9989 11.9989 12.5827 12.5828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3185 ( 11014 PWs) bands (ev): -46.9420 -46.9420 -46.9396 -46.9396 -46.4383 -46.4383 -46.3816 -46.3816 -39.9275 -39.9275 -39.8885 -39.8885 -19.0580 -19.0580 -19.0365 -19.0365 -18.8832 -18.8832 -18.8755 -18.8755 -18.8722 -18.8722 -18.8235 -18.8235 -18.5501 -18.5501 -18.4400 -18.4400 -18.4083 -18.4083 -18.2580 -18.2580 -18.2408 -18.2408 -18.1991 -18.1991 -5.7947 -5.7947 -5.7356 -5.7356 3.6931 3.6931 4.2413 4.2413 4.8588 4.8588 4.8687 4.8687 5.5646 5.5646 5.5733 5.5733 8.2383 8.2383 8.7789 8.7789 11.1822 11.1822 11.8319 11.8319 12.2034 12.2034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 11046 PWs) bands (ev): -46.9435 -46.9435 -46.9371 -46.9371 -46.4348 -46.4348 -46.3857 -46.3857 -39.9250 -39.9250 -39.8912 -39.8912 -19.0516 -19.0516 -19.0480 -19.0480 -18.8899 -18.8899 -18.8798 -18.8798 -18.8725 -18.8725 -18.8182 -18.8182 -18.5416 -18.5416 -18.4266 -18.4266 -18.4108 -18.4108 -18.2581 -18.2581 -18.2441 -18.2441 -18.2170 -18.2170 -5.9052 -5.9052 -5.5399 -5.5399 3.4955 3.4955 4.2651 4.2651 4.8169 4.8169 4.8724 4.8724 5.4364 5.4364 5.6682 5.6682 7.4034 7.4034 8.9570 8.9570 12.0875 12.0875 12.2309 12.2309 12.5779 12.5825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1593 ( 11019 PWs) bands (ev): -46.9427 -46.9427 -46.9380 -46.9380 -46.4348 -46.4348 -46.3857 -46.3857 -39.9250 -39.9250 -39.8912 -39.8912 -19.0567 -19.0567 -19.0423 -19.0423 -18.8899 -18.8899 -18.8793 -18.8793 -18.8693 -18.8693 -18.8221 -18.8221 -18.5413 -18.5413 -18.4265 -18.4265 -18.4112 -18.4112 -18.2581 -18.2581 -18.2446 -18.2446 -18.2170 -18.2170 -5.8520 -5.8520 -5.5902 -5.5902 3.4341 3.4341 4.2920 4.2920 4.6583 4.6583 4.9051 4.9051 5.4385 5.4385 5.6175 5.6175 7.8272 7.8272 9.1481 9.1481 11.6355 11.6355 11.9648 11.9648 12.5417 12.5417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3185 ( 11064 PWs) bands (ev): -46.9413 -46.9413 -46.9393 -46.9393 -46.4348 -46.4348 -46.3857 -46.3857 -39.9250 -39.9250 -39.8912 -39.8912 -19.0594 -19.0594 -19.0392 -19.0392 -18.8898 -18.8898 -18.8793 -18.8793 -18.8652 -18.8652 -18.8266 -18.8266 -18.5410 -18.5410 -18.4264 -18.4264 -18.4116 -18.4116 -18.2581 -18.2581 -18.2451 -18.2451 -18.2169 -18.2169 -5.7485 -5.7485 -5.6907 -5.6907 3.4222 3.4222 4.0515 4.0515 4.9290 4.9290 4.9439 4.9439 5.2350 5.2350 5.5620 5.5620 8.3835 8.3835 9.2977 9.2977 11.3079 11.3079 11.5082 11.5082 12.2570 12.2570 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 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 ( 11058 PWs) bands (ev): -46.9412 -46.9412 -46.9375 -46.9375 -46.4249 -46.4249 -46.3965 -46.3965 -39.9181 -39.9181 -39.8986 -39.8986 -19.0557 -19.0557 -19.0522 -19.0522 -18.8967 -18.8967 -18.8877 -18.8877 -18.8594 -18.8594 -18.8286 -18.8286 -18.5127 -18.5127 -18.4318 -18.4318 -18.3873 -18.3873 -18.2722 -18.2722 -18.2519 -18.2519 -18.2492 -18.2492 -5.7415 -5.7415 -5.5244 -5.5244 3.5801 3.5801 3.8466 3.8466 3.9024 3.9024 5.0324 5.0324 5.0949 5.0949 5.5684 5.5684 8.4681 8.4681 10.0510 10.0510 11.0452 11.0452 11.9230 11.9230 12.2885 12.2885 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 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 0.1593 ( 11043 PWs) bands (ev): -46.9407 -46.9407 -46.9380 -46.9380 -46.4249 -46.4249 -46.3965 -46.3965 -39.9181 -39.9181 -39.8986 -39.8986 -19.0585 -19.0585 -19.0488 -19.0488 -18.8972 -18.8972 -18.8883 -18.8883 -18.8567 -18.8567 -18.8309 -18.8309 -18.5129 -18.5129 -18.4316 -18.4316 -18.3873 -18.3873 -18.2721 -18.2721 -18.2521 -18.2521 -18.2489 -18.2489 -5.7076 -5.7076 -5.5510 -5.5510 3.1824 3.1824 3.6165 3.6165 4.4690 4.4690 5.1172 5.1172 5.2074 5.2074 5.5413 5.5413 8.4978 8.4978 10.2238 10.2238 10.5839 10.5839 11.9614 11.9614 12.3171 12.3171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3185 ( 11064 PWs) bands (ev): -46.9399 -46.9399 -46.9388 -46.9388 -46.4249 -46.4249 -46.3965 -46.3965 -39.9181 -39.9181 -39.8986 -39.8986 -19.0600 -19.0600 -19.0466 -19.0466 -18.8977 -18.8977 -18.8889 -18.8889 -18.8537 -18.8537 -18.8337 -18.8337 -18.5131 -18.5131 -18.4314 -18.4314 -18.3873 -18.3873 -18.2720 -18.2720 -18.2522 -18.2522 -18.2488 -18.2488 -5.6465 -5.6465 -5.6048 -5.6048 2.9989 2.9989 3.4284 3.4284 5.0684 5.0684 5.0756 5.0756 5.1430 5.1430 5.5109 5.5109 8.6399 8.6399 9.9736 9.9736 10.6311 10.6311 11.7556 11.7556 12.4545 12.4545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 11084 PWs) bands (ev): -46.9388 -46.9388 -46.9388 -46.9388 -46.4110 -46.4110 -46.4110 -46.4110 -39.9085 -39.9085 -39.9085 -39.9085 -19.0561 -19.0561 -19.0561 -19.0561 -18.8960 -18.8960 -18.8960 -18.8960 -18.8430 -18.8430 -18.8430 -18.8430 -18.4712 -18.4712 -18.4712 -18.4712 -18.3304 -18.3304 -18.3304 -18.3304 -18.2527 -18.2527 -18.2527 -18.2527 -5.5867 -5.5867 -5.5867 -5.5867 3.3959 3.3959 3.3959 3.3959 4.4548 4.4548 4.4548 4.4548 5.3629 5.3629 5.3629 5.3629 9.6252 9.6252 9.6252 9.6252 11.2263 11.2263 11.2263 11.2263 12.4811 12.4811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1593 ( 11034 PWs) bands (ev): -46.9388 -46.9388 -46.9388 -46.9388 -46.4110 -46.4110 -46.4110 -46.4110 -39.9084 -39.9084 -39.9084 -39.9084 -19.0557 -19.0557 -19.0557 -19.0557 -18.8968 -18.8968 -18.8968 -18.8968 -18.8428 -18.8428 -18.8428 -18.8428 -18.4712 -18.4712 -18.4712 -18.4712 -18.3303 -18.3303 -18.3303 -18.3303 -18.2525 -18.2525 -18.2525 -18.2525 -5.5819 -5.5819 -5.5819 -5.5819 3.1362 3.1362 3.1362 3.1362 4.8198 4.8198 4.8198 4.8198 5.3642 5.3642 5.3642 5.3642 9.4125 9.4125 9.4125 9.4125 11.3088 11.3088 11.3088 11.3088 12.5181 12.5181 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3185 ( 11024 PWs) bands (ev): -46.9388 -46.9388 -46.9388 -46.9388 -46.4110 -46.4110 -46.4110 -46.4110 -39.9084 -39.9084 -39.9084 -39.9084 -19.0553 -19.0553 -19.0553 -19.0553 -18.8976 -18.8976 -18.8976 -18.8976 -18.8427 -18.8427 -18.8427 -18.8427 -18.4712 -18.4712 -18.4712 -18.4712 -18.3303 -18.3303 -18.3303 -18.3303 -18.2524 -18.2524 -18.2524 -18.2524 -5.5771 -5.5771 -5.5771 -5.5771 2.9553 2.9553 2.9553 2.9553 5.1172 5.1172 5.1172 5.1172 5.3655 5.3655 5.3655 5.3655 9.1964 9.1964 9.1964 9.1964 11.4448 11.4448 11.4448 11.4448 12.4571 12.4571 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 11047 PWs) bands (ev): -46.9426 -46.9426 -46.9371 -46.9371 -46.4317 -46.4317 -46.3892 -46.3892 -39.9228 -39.9228 -39.8936 -39.8936 -19.0551 -19.0551 -19.0496 -19.0496 -18.8974 -18.8974 -18.8835 -18.8835 -18.8664 -18.8664 -18.8214 -18.8214 -18.5390 -18.5390 -18.4201 -18.4201 -18.4074 -18.4074 -18.2649 -18.2649 -18.2551 -18.2551 -18.2106 -18.2106 -5.8440 -5.8440 -5.5240 -5.5240 3.6271 3.6271 4.2818 4.2818 4.4849 4.4849 4.5790 4.5790 5.3442 5.3442 5.3732 5.3732 7.8606 7.8606 9.4942 9.4942 12.1532 12.1532 12.1561 12.1561 12.3161 12.3161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1593 ( 11031 PWs) bands (ev): -46.9419 -46.9419 -46.9378 -46.9378 -46.4317 -46.4317 -46.3892 -46.3892 -39.9228 -39.9228 -39.8936 -39.8936 -19.0593 -19.0593 -19.0450 -19.0450 -18.8977 -18.8977 -18.8838 -18.8838 -18.8626 -18.8626 -18.8248 -18.8248 -18.5391 -18.5391 -18.4201 -18.4201 -18.4073 -18.4073 -18.2651 -18.2651 -18.2551 -18.2551 -18.2107 -18.2107 -5.7969 -5.7969 -5.5668 -5.5668 3.4461 3.4461 4.1843 4.1843 4.5546 4.5546 4.7530 4.7530 5.2367 5.2367 5.4383 5.4383 8.1464 8.1464 9.6625 9.6625 11.4935 11.4935 12.2214 12.2214 12.2627 12.2627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3185 ( 11004 PWs) bands (ev): -46.9407 -46.9407 -46.9390 -46.9390 -46.4317 -46.4317 -46.3892 -46.3892 -39.9228 -39.9228 -39.8936 -39.8936 -19.0617 -19.0617 -19.0422 -19.0422 -18.8979 -18.8979 -18.8839 -18.8839 -18.8584 -18.8584 -18.8289 -18.8289 -18.5393 -18.5393 -18.4200 -18.4200 -18.4073 -18.4073 -18.2653 -18.2653 -18.2552 -18.2552 -18.2109 -18.2109 -5.7076 -5.7076 -5.6517 -5.6517 3.3372 3.3372 3.9910 3.9910 4.6538 4.6538 5.1003 5.1003 5.1568 5.1568 5.2869 5.2869 8.5472 8.5472 9.7676 9.7676 11.3281 11.3281 11.5184 11.5184 12.2972 12.2972 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 11052 PWs) bands (ev): -46.9404 -46.9404 -46.9373 -46.9373 -46.4232 -46.4232 -46.3986 -46.3986 -39.9169 -39.9169 -39.9000 -39.9000 -19.0608 -19.0608 -19.0541 -19.0541 -18.9062 -18.9062 -18.8937 -18.8937 -18.8549 -18.8549 -18.8296 -18.8296 -18.5253 -18.5253 -18.4522 -18.4522 -18.3625 -18.3625 -18.2874 -18.2874 -18.2495 -18.2495 -18.2190 -18.2190 -5.6995 -5.6995 -5.5100 -5.5100 3.7194 3.7194 3.8903 3.8903 3.9986 3.9986 4.6282 4.6282 5.0871 5.0871 5.2057 5.2057 8.5529 8.5529 10.1080 10.1080 11.2847 11.2847 12.0602 12.0602 12.2164 12.2164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1593 ( 11059 PWs) bands (ev): -46.9400 -46.9400 -46.9377 -46.9377 -46.4232 -46.4232 -46.3986 -46.3986 -39.9169 -39.9169 -39.9000 -39.9000 -19.0630 -19.0630 -19.0518 -19.0518 -18.9072 -18.9072 -18.8940 -18.8940 -18.8520 -18.8520 -18.8316 -18.8316 -18.5257 -18.5257 -18.4516 -18.4516 -18.3625 -18.3625 -18.2873 -18.2873 -18.2495 -18.2495 -18.2191 -18.2191 -5.6697 -5.6697 -5.5326 -5.5326 3.3087 3.3087 3.7135 3.7135 4.4222 4.4222 4.8138 4.8138 5.1248 5.1248 5.2029 5.2029 8.6886 8.6886 10.2608 10.2608 10.8490 10.8490 11.9014 11.9014 12.3464 12.3464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3185 ( 11046 PWs) bands (ev): -46.9393 -46.9393 -46.9384 -46.9384 -46.4232 -46.4232 -46.3986 -46.3986 -39.9169 -39.9169 -39.9000 -39.9000 -19.0645 -19.0645 -19.0500 -19.0500 -18.9082 -18.9082 -18.8941 -18.8941 -18.8488 -18.8488 -18.8342 -18.8342 -18.5261 -18.5261 -18.4511 -18.4511 -18.3624 -18.3624 -18.2872 -18.2872 -18.2495 -18.2495 -18.2191 -18.2191 -5.6172 -5.6172 -5.5779 -5.5779 3.1128 3.1128 3.5597 3.5597 4.6735 4.6735 4.9196 4.9196 5.1542 5.1542 5.2193 5.2193 8.8893 8.8893 10.4460 10.4460 10.4855 10.4855 11.6240 11.6240 12.3537 12.3537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 11070 PWs) bands (ev): -46.9384 -46.9384 -46.9384 -46.9384 -46.4112 -46.4112 -46.4112 -46.4112 -39.9086 -39.9086 -39.9086 -39.9086 -19.0629 -19.0629 -19.0572 -19.0572 -18.9070 -18.9070 -18.9016 -18.9016 -18.8449 -18.8449 -18.8383 -18.8383 -18.4972 -18.4972 -18.4915 -18.4915 -18.3225 -18.3225 -18.3088 -18.3088 -18.2444 -18.2444 -18.2313 -18.2313 -5.5641 -5.5641 -5.5639 -5.5639 3.5221 3.5221 3.5223 3.5223 4.4624 4.4624 4.4649 4.4649 5.0540 5.0540 5.0565 5.0565 9.3615 9.3615 9.3625 9.3625 11.7971 11.7971 11.7976 11.7976 12.1904 12.1906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1593 ( 11060 PWs) bands (ev): -46.9384 -46.9384 -46.9384 -46.9384 -46.4112 -46.4112 -46.4112 -46.4112 -39.9086 -39.9086 -39.9086 -39.9086 -19.0631 -19.0631 -19.0569 -19.0569 -18.9089 -18.9089 -18.9013 -18.9013 -18.8434 -18.8434 -18.8388 -18.8388 -18.4968 -18.4968 -18.4915 -18.4915 -18.3225 -18.3225 -18.3086 -18.3086 -18.2443 -18.2443 -18.2312 -18.2312 -5.5598 -5.5598 -5.5596 -5.5596 3.2898 3.2898 3.2902 3.2902 4.7305 4.7305 4.7335 4.7335 5.0704 5.0704 5.0742 5.0742 9.4195 9.4195 9.4205 9.4205 11.3782 11.3782 11.3786 11.3786 12.5683 12.5684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3185 ( 11052 PWs) bands (ev): -46.9384 -46.9384 -46.9384 -46.9384 -46.4112 -46.4112 -46.4112 -46.4112 -39.9086 -39.9086 -39.9086 -39.9086 -19.0632 -19.0632 -19.0566 -19.0566 -18.9108 -18.9108 -18.9011 -18.9011 -18.8421 -18.8421 -18.8393 -18.8393 -18.4964 -18.4964 -18.4915 -18.4915 -18.3225 -18.3225 -18.3084 -18.3084 -18.2442 -18.2442 -18.2312 -18.2312 -5.5555 -5.5555 -5.5552 -5.5552 3.1236 3.1236 3.1244 3.1244 4.9258 4.9258 4.9320 4.9320 5.0892 5.0892 5.0968 5.0968 9.5224 9.5224 9.5232 9.5232 11.0658 11.0658 11.0673 11.0673 12.6621 12.6622 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 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 ( 11063 PWs) bands (ev): -46.9388 -46.9388 -46.9370 -46.9370 -46.4185 -46.4185 -46.4042 -46.4042 -39.9135 -39.9135 -39.9038 -39.9038 -19.0691 -19.0691 -19.0608 -19.0608 -18.9194 -18.9194 -18.9058 -18.9058 -18.8477 -18.8477 -18.8335 -18.8335 -18.5380 -18.5380 -18.4953 -18.4953 -18.3218 -18.3218 -18.2923 -18.2923 -18.2311 -18.2311 -18.2002 -18.2002 -5.6027 -5.6027 -5.4916 -5.4916 3.8411 3.8411 3.9659 3.9659 4.1324 4.1324 4.2476 4.2476 4.7860 4.7860 4.9471 4.9471 8.5245 8.5245 9.4175 9.4175 11.7781 11.7781 12.1114 12.1114 12.2258 12.2258 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 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 0.1593 ( 11055 PWs) bands (ev): -46.9386 -46.9386 -46.9373 -46.9373 -46.4185 -46.4185 -46.4042 -46.4042 -39.9135 -39.9135 -39.9038 -39.9038 -19.0705 -19.0705 -19.0599 -19.0599 -18.9209 -18.9209 -18.9061 -18.9061 -18.8452 -18.8452 -18.8344 -18.8344 -18.5382 -18.5382 -18.4943 -18.4943 -18.3218 -18.3218 -18.2922 -18.2922 -18.2311 -18.2311 -18.2002 -18.2002 -5.5841 -5.5841 -5.5033 -5.5033 3.5523 3.5523 3.8975 3.8975 4.0643 4.0643 4.6410 4.6410 4.6802 4.6802 5.0090 5.0090 8.8636 8.8636 9.7129 9.7129 11.1984 11.1984 12.0409 12.0409 12.0637 12.0637 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3185 ( 11056 PWs) bands (ev): -46.9382 -46.9382 -46.9377 -46.9377 -46.4185 -46.4185 -46.4042 -46.4042 -39.9135 -39.9135 -39.9038 -39.9038 -19.0718 -19.0718 -19.0593 -19.0593 -18.9223 -18.9223 -18.9064 -18.9064 -18.8424 -18.8424 -18.8356 -18.8356 -18.5383 -18.5383 -18.4933 -18.4933 -18.3218 -18.3218 -18.2921 -18.2921 -18.2312 -18.2312 -18.2002 -18.2002 -5.5535 -5.5535 -5.5270 -5.5270 3.3606 3.3606 3.7974 3.7974 4.2939 4.2939 4.3665 4.3665 4.8821 4.8821 5.0669 5.0669 9.4316 9.4316 10.1278 10.1278 10.7733 10.7733 10.9925 10.9925 12.3919 12.3919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 11084 PWs) bands (ev): -46.9375 -46.9375 -46.9375 -46.9375 -46.4116 -46.4116 -46.4116 -46.4116 -39.9088 -39.9088 -39.9088 -39.9088 -19.0721 -19.0721 -19.0658 -19.0658 -18.9224 -18.9224 -18.9139 -18.9139 -18.8422 -18.8422 -18.8380 -18.8380 -18.5322 -18.5322 -18.5257 -18.5257 -18.3023 -18.3023 -18.2938 -18.2938 -18.2125 -18.2125 -18.2039 -18.2039 -5.5178 -5.5178 -5.5176 -5.5176 3.7373 3.7373 3.7379 3.7379 4.4049 4.4049 4.4108 4.4108 4.7226 4.7226 4.7282 4.7282 8.7175 8.7175 8.7181 8.7181 11.7769 11.7769 11.7778 11.7778 12.8741 12.8750 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1593 ( 11048 PWs) bands (ev): -46.9375 -46.9375 -46.9375 -46.9375 -46.4116 -46.4116 -46.4116 -46.4116 -39.9088 -39.9088 -39.9088 -39.9088 -19.0727 -19.0727 -19.0660 -19.0660 -18.9242 -18.9242 -18.9142 -18.9142 -18.8406 -18.8406 -18.8377 -18.8377 -18.5314 -18.5314 -18.5252 -18.5252 -18.3023 -18.3023 -18.2938 -18.2938 -18.2125 -18.2125 -18.2039 -18.2039 -5.5144 -5.5144 -5.5142 -5.5142 3.6629 3.6629 3.6636 3.6636 4.3514 4.3514 4.3541 4.3541 4.7732 4.7732 4.7771 4.7771 9.1186 9.1186 9.1198 9.1198 11.4953 11.4953 11.4964 11.4964 12.7132 12.7143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3185 ( 11056 PWs) bands (ev): -46.9375 -46.9375 -46.9375 -46.9375 -46.4116 -46.4116 -46.4116 -46.4116 -39.9088 -39.9088 -39.9088 -39.9088 -19.0734 -19.0734 -19.0663 -19.0663 -18.9260 -18.9260 -18.9146 -18.9146 -18.8390 -18.8390 -18.8374 -18.8374 -18.5306 -18.5306 -18.5247 -18.5247 -18.3024 -18.3024 -18.2937 -18.2937 -18.2125 -18.2125 -18.2040 -18.2040 -5.5111 -5.5111 -5.5108 -5.5108 3.5811 3.5811 3.5827 3.5827 4.3603 4.3603 4.3617 4.3617 4.7638 4.7638 4.7675 4.7675 9.9360 9.9360 9.9402 9.9402 10.5644 10.5644 10.5681 10.5681 12.8362 12.8377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 11048 PWs) bands (ev): -46.9370 -46.9370 -46.9370 -46.9370 -46.4118 -46.4118 -46.4118 -46.4118 -39.9089 -39.9089 -39.9089 -39.9089 -19.0739 -19.0739 -19.0739 -19.0739 -18.9241 -18.9241 -18.9241 -18.9241 -18.8397 -18.8397 -18.8397 -18.8397 -18.5431 -18.5431 -18.5431 -18.5431 -18.2915 -18.2915 -18.2915 -18.2915 -18.1945 -18.1945 -18.1945 -18.1945 -5.4940 -5.4940 -5.4940 -5.4940 3.7366 3.7366 3.7366 3.7366 4.5514 4.5514 4.5514 4.5514 4.5670 4.5670 4.5670 4.5670 8.3767 8.3767 8.3767 8.3767 11.5599 11.5599 11.5599 11.5599 13.0011 13.0011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1593 ( 11068 PWs) bands (ev): -46.9370 -46.9370 -46.9370 -46.9370 -46.4118 -46.4118 -46.4118 -46.4118 -39.9089 -39.9089 -39.9089 -39.9089 -19.0745 -19.0745 -19.0745 -19.0745 -18.9254 -18.9254 -18.9254 -18.9254 -18.8385 -18.8385 -18.8385 -18.8385 -18.5421 -18.5421 -18.5421 -18.5421 -18.2915 -18.2915 -18.2915 -18.2915 -18.1945 -18.1945 -18.1945 -18.1945 -5.4911 -5.4911 -5.4911 -5.4911 3.8344 3.8344 3.8344 3.8344 4.4078 4.4078 4.4078 4.4078 4.4437 4.4437 4.4437 4.4437 8.9031 8.9031 8.9031 8.9031 11.8517 11.8517 11.8517 11.8517 12.1041 12.1041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3185 ( 11072 PWs) bands (ev): -46.9370 -46.9370 -46.9370 -46.9370 -46.4118 -46.4118 -46.4118 -46.4118 -39.9089 -39.9089 -39.9089 -39.9089 -19.0752 -19.0752 -19.0752 -19.0752 -18.9266 -18.9266 -18.9266 -18.9266 -18.8374 -18.8374 -18.8374 -18.8374 -18.5412 -18.5412 -18.5412 -18.5412 -18.2916 -18.2916 -18.2916 -18.2916 -18.1946 -18.1946 -18.1946 -18.1946 -5.4883 -5.4883 -5.4883 -5.4883 4.0611 4.0611 4.0611 4.0611 4.1365 4.1365 4.1365 4.1365 4.3336 4.3336 4.3336 4.3336 9.7754 9.7754 9.7754 9.7754 10.9775 10.9775 10.9775 10.9775 12.1952 12.1952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9970 ev ! total energy = -459.76745440 Ry Harris-Foulkes estimate = -459.76745440 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -300.36634782 Ry hartree contribution = 165.16157788 Ry xc contribution = -78.19797057 Ry ewald contribution = -246.36471389 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Na2LiN.save init_run : 2.28s CPU 2.35s WALL ( 1 calls) electrons : 62.16s CPU 62.84s WALL ( 1 calls) Called by init_run: wfcinit : 2.12s CPU 2.17s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 53.92s CPU 54.49s WALL ( 10 calls) sum_band : 7.96s CPU 8.05s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.05s WALL ( 11 calls) newd : 0.18s CPU 0.18s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.24s WALL ( 630 calls) cegterg : 52.27s CPU 52.75s WALL ( 300 calls) Called by sum_band: sum_band:bec : 0.22s CPU 0.22s WALL ( 300 calls) addusdens : 0.16s CPU 0.16s WALL ( 10 calls) Called by *egterg: h_psi : 37.49s CPU 37.87s WALL ( 1177 calls) s_psi : 1.22s CPU 1.29s WALL ( 1177 calls) g_psi : 0.10s CPU 0.11s WALL ( 847 calls) cdiaghg : 7.60s CPU 7.69s WALL ( 1147 calls) cegterg:over : 2.32s CPU 2.30s WALL ( 847 calls) cegterg:upda : 1.94s CPU 1.93s WALL ( 847 calls) cegterg:last : 0.71s CPU 0.74s WALL ( 300 calls) cdiaghg:chol : 0.48s CPU 0.46s WALL ( 1147 calls) cdiaghg:inve : 0.28s CPU 0.28s WALL ( 1147 calls) cdiaghg:para : 0.44s CPU 0.46s WALL ( 2294 calls) Called by h_psi: h_psi:vloc : 34.31s CPU 34.62s WALL ( 1177 calls) h_psi:vnl : 3.00s CPU 3.04s WALL ( 1177 calls) add_vuspsi : 1.26s CPU 1.25s WALL ( 1177 calls) General routines calbec : 2.34s CPU 2.41s WALL ( 1477 calls) fft : 0.07s CPU 0.07s WALL ( 205 calls) fftw : 38.65s CPU 38.94s WALL ( 233944 calls) Parallel routines fft_scatter : 14.14s CPU 14.05s WALL ( 234149 calls) PWSCF : 1m 8.50s CPU 1m10.67s WALL This run was terminated on: 20:37: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=