Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52: 5 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 90 54 15 3363 1597 239 Max 91 55 16 3368 1625 242 Sum 3241 1969 559 121125 57967 8657 bravais-lattice index = 14 lattice parameter (alat) = 11.0186 a.u. unit-cell volume = 945.9464 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 11.018619 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 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. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 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 =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 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 =( -0.2500000 ) ( 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: 121125 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 57967 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 422, 116) NL pseudopotentials 0.63 Mb ( 211, 196) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3368) G-vector shells 0.01 Mb ( 724) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.99 Mb ( 422, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.69 Mb ( 196, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000013 0.000000 Initial potential from superposition of free atoms starting charge 95.99490, renormalised to 96.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 33.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 11.6 secs total energy = -788.64294096 Ry Harris-Foulkes estimate = -791.58919928 Ry estimated scf accuracy < 3.98719703 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 4.1 total cpu time spent up to now is 22.2 secs total energy = -789.98006129 Ry Harris-Foulkes estimate = -792.17421179 Ry estimated scf accuracy < 4.69197351 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.15E-03, avg # of iterations = 2.5 total cpu time spent up to now is 28.3 secs total energy = -790.33419427 Ry Harris-Foulkes estimate = -790.47511823 Ry estimated scf accuracy < 0.49300527 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 3.8 total cpu time spent up to now is 38.0 secs total energy = -790.86404176 Ry Harris-Foulkes estimate = -790.88330768 Ry estimated scf accuracy < 0.10842910 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-04, avg # of iterations = 1.1 total cpu time spent up to now is 43.5 secs total energy = -790.85322624 Ry Harris-Foulkes estimate = -790.86608092 Ry estimated scf accuracy < 0.05663633 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 2.0 total cpu time spent up to now is 50.1 secs total energy = -790.85958534 Ry Harris-Foulkes estimate = -790.85811244 Ry estimated scf accuracy < 0.01321315 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 1.5 total cpu time spent up to now is 55.8 secs total energy = -790.85139834 Ry Harris-Foulkes estimate = -790.85970586 Ry estimated scf accuracy < 0.01691635 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 3.6 total cpu time spent up to now is 64.2 secs total energy = -790.85455701 Ry Harris-Foulkes estimate = -790.85450091 Ry estimated scf accuracy < 0.00001404 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 5.1 total cpu time spent up to now is 77.1 secs total energy = -790.85484432 Ry Harris-Foulkes estimate = -790.85499855 Ry estimated scf accuracy < 0.00097118 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 3.2 total cpu time spent up to now is 86.1 secs total energy = -790.85464530 Ry Harris-Foulkes estimate = -790.85485928 Ry estimated scf accuracy < 0.00050381 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 5.0 total cpu time spent up to now is 98.1 secs total energy = -790.85471174 Ry Harris-Foulkes estimate = -790.85471715 Ry estimated scf accuracy < 0.00000845 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-09, avg # of iterations = 3.0 total cpu time spent up to now is 106.9 secs total energy = -790.85471437 Ry Harris-Foulkes estimate = -790.85471564 Ry estimated scf accuracy < 0.00000294 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 1.0 total cpu time spent up to now is 112.4 secs total energy = -790.85471453 Ry Harris-Foulkes estimate = -790.85471460 Ry estimated scf accuracy < 0.00000040 Ry iteration # 14 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 120.8 secs total energy = -790.85471485 Ry Harris-Foulkes estimate = -790.85471485 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 4.7 total cpu time spent up to now is 127.9 secs total energy = -790.85471485 Ry Harris-Foulkes estimate = -790.85471485 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 1.0 total cpu time spent up to now is 133.4 secs total energy = -790.85471485 Ry Harris-Foulkes estimate = -790.85471485 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 139.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7239 PWs) bands (ev): -65.4952 -65.4952 -65.4873 -65.4873 -65.4873 -65.4873 -65.4873 -65.4873 -32.4775 -32.4775 -32.4562 -32.4562 -32.4562 -32.4562 -32.4247 -32.4247 -32.2004 -32.2004 -32.1960 -32.1960 -32.1655 -32.1655 -32.1655 -32.1655 -32.1288 -32.1288 -32.1288 -32.1288 -32.1112 -32.1112 -32.1112 -32.1112 -11.7746 -11.7746 -10.6035 -10.6035 -9.9402 -9.9402 -9.9265 -9.9265 -9.9265 -9.9265 -9.6818 -9.6818 -9.6675 -9.6675 -9.6675 -9.6675 -1.3630 -1.3630 -0.7715 -0.7715 1.5040 1.5040 1.5455 1.5455 1.5455 1.5455 3.0167 3.0167 3.0167 3.0167 3.4239 3.4239 3.4856 3.4856 3.4856 3.4856 4.8775 4.8775 4.9244 4.9244 4.9244 4.9244 5.6278 5.6278 5.6454 5.6454 5.6454 5.6454 6.1972 6.1972 6.1972 6.1972 6.3442 6.3442 6.3622 6.3622 6.3622 6.3622 6.5048 6.5048 6.5393 6.5393 6.5393 6.5393 10.0393 10.0393 11.3843 11.3843 13.8064 13.8064 13.9200 13.9200 13.9200 13.9200 15.5314 15.5314 15.6235 15.6235 15.6235 15.6235 15.9426 15.9426 17.9991 18.3030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7255 PWs) bands (ev): -65.4947 -65.4947 -65.4879 -65.4879 -65.4873 -65.4873 -65.4873 -65.4873 -32.4747 -32.4747 -32.4560 -32.4560 -32.4551 -32.4551 -32.4272 -32.4272 -32.1994 -32.1994 -32.1942 -32.1942 -32.1681 -32.1681 -32.1643 -32.1643 -32.1305 -32.1305 -32.1280 -32.1280 -32.1135 -32.1135 -32.1113 -32.1113 -11.6598 -11.6598 -10.6412 -10.6412 -10.0588 -10.0588 -9.9144 -9.9144 -9.9054 -9.9054 -9.7103 -9.7103 -9.6975 -9.6975 -9.6960 -9.6960 -1.1102 -1.1102 -0.6024 -0.6024 1.6977 1.6977 1.7316 1.7316 1.7674 1.7674 3.0800 3.0800 3.1133 3.1133 3.1200 3.1200 3.4576 3.4576 3.4982 3.4982 4.5378 4.5378 4.8145 4.8145 4.8443 4.8443 5.4559 5.4559 5.4674 5.4674 5.7019 5.7019 5.8988 5.8988 5.9873 5.9873 5.9917 5.9917 6.2565 6.2565 6.2752 6.2752 6.2837 6.2837 6.4778 6.4778 6.4997 6.4997 10.6926 10.6926 11.8055 11.8055 14.0807 14.0807 14.1877 14.1877 14.1951 14.1951 15.6368 15.6368 15.9391 15.9391 16.0036 16.0036 16.3831 16.3831 18.1726 18.1727 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7246 PWs) bands (ev): -65.4935 -65.4935 -65.4890 -65.4890 -65.4873 -65.4873 -65.4873 -65.4873 -32.4701 -32.4701 -32.4556 -32.4556 -32.4520 -32.4520 -32.4324 -32.4324 -32.1995 -32.1995 -32.1862 -32.1862 -32.1758 -32.1758 -32.1622 -32.1622 -32.1330 -32.1330 -32.1251 -32.1251 -32.1188 -32.1188 -32.1115 -32.1115 -11.3700 -11.3700 -10.8415 -10.8415 -10.2194 -10.2194 -9.8561 -9.8561 -9.8466 -9.8466 -9.7773 -9.7773 -9.7665 -9.7665 -9.7553 -9.7553 -0.5782 -0.5782 -0.3317 -0.3317 2.1608 2.1608 2.2024 2.2024 2.2109 2.2109 2.4358 2.4358 2.8979 2.8979 2.9119 2.9119 3.8331 3.8331 3.8638 3.8638 4.1067 4.1067 4.5066 4.5066 4.5324 4.5324 4.8207 4.8207 5.2807 5.2807 5.2887 5.2887 5.4919 5.4919 5.4923 5.4923 5.8649 5.8649 6.1027 6.1027 6.2410 6.2410 6.2617 6.2617 6.3921 6.3921 6.4125 6.4125 11.7554 11.7554 12.2490 12.2490 14.5649 14.5649 14.6472 14.6472 14.9269 14.9269 15.6179 15.6179 16.6196 16.6196 16.7122 16.7122 17.1495 17.1495 17.4578 17.4578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7255 PWs) bands (ev): -65.4947 -65.4947 -65.4879 -65.4879 -65.4873 -65.4873 -65.4873 -65.4873 -32.4747 -32.4747 -32.4560 -32.4560 -32.4551 -32.4551 -32.4272 -32.4272 -32.1994 -32.1994 -32.1942 -32.1942 -32.1681 -32.1681 -32.1643 -32.1643 -32.1305 -32.1305 -32.1280 -32.1280 -32.1135 -32.1135 -32.1113 -32.1113 -11.6598 -11.6598 -10.6412 -10.6412 -10.0588 -10.0588 -9.9144 -9.9144 -9.9054 -9.9054 -9.7103 -9.7103 -9.6975 -9.6975 -9.6959 -9.6959 -1.1102 -1.1102 -0.6024 -0.6024 1.6977 1.6977 1.7316 1.7316 1.7674 1.7674 3.0800 3.0800 3.1133 3.1133 3.1200 3.1200 3.4576 3.4576 3.4982 3.4982 4.5378 4.5378 4.8145 4.8145 4.8443 4.8443 5.4559 5.4559 5.4674 5.4674 5.7019 5.7019 5.8988 5.8988 5.9873 5.9873 5.9917 5.9917 6.2565 6.2565 6.2752 6.2752 6.2837 6.2837 6.4778 6.4778 6.4997 6.4997 10.6926 10.6926 11.8055 11.8055 14.0807 14.0807 14.1877 14.1877 14.1951 14.1951 15.6368 15.6368 15.9391 15.9391 16.0036 16.0036 16.3831 16.3831 18.1726 18.1726 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7271 PWs) bands (ev): -65.4945 -65.4945 -65.4881 -65.4881 -65.4873 -65.4873 -65.4873 -65.4873 -32.4736 -32.4736 -32.4569 -32.4569 -32.4539 -32.4539 -32.4281 -32.4281 -32.1982 -32.1982 -32.1948 -32.1948 -32.1664 -32.1664 -32.1663 -32.1663 -32.1297 -32.1297 -32.1292 -32.1292 -32.1128 -32.1128 -32.1126 -32.1126 -11.6220 -11.6220 -10.6425 -10.6425 -10.0051 -10.0051 -9.9611 -9.9611 -9.9545 -9.9545 -9.8233 -9.8233 -9.6571 -9.6571 -9.6495 -9.6495 -1.0211 -1.0211 -0.5341 -0.5341 1.6445 1.6445 1.8518 1.8518 1.8769 1.8769 2.9945 2.9945 3.2112 3.2112 3.2114 3.2114 3.3983 3.3983 3.4376 3.4376 4.5618 4.5618 4.7036 4.7036 4.7301 4.7301 5.3072 5.3072 5.5900 5.5900 5.6032 5.6032 5.8121 5.8121 5.8914 5.8914 6.1007 6.1007 6.1118 6.1118 6.2097 6.2097 6.3373 6.3373 6.3817 6.3817 6.4022 6.4022 10.9051 10.9051 11.9883 11.9883 14.0416 14.0416 14.2916 14.2916 14.3436 14.3436 15.6528 15.6528 16.0915 16.0915 16.1375 16.1375 16.4995 16.4995 18.1515 18.1515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7237 PWs) bands (ev): -65.4934 -65.4934 -65.4891 -65.4891 -65.4873 -65.4873 -65.4873 -65.4873 -32.4692 -32.4692 -32.4572 -32.4572 -32.4508 -32.4508 -32.4328 -32.4328 -32.1980 -32.1980 -32.1894 -32.1894 -32.1725 -32.1725 -32.1638 -32.1638 -32.1321 -32.1321 -32.1267 -32.1267 -32.1172 -32.1172 -32.1126 -32.1126 -11.3862 -11.3862 -10.7539 -10.7539 -10.2158 -10.2158 -9.9568 -9.9568 -9.9521 -9.9521 -9.8379 -9.8379 -9.6756 -9.6756 -9.6674 -9.6674 -0.5603 -0.5603 -0.2499 -0.2499 1.8156 1.8156 2.2331 2.2331 2.3039 2.3039 2.4976 2.4976 3.0876 3.0876 3.2395 3.2395 3.5955 3.5955 3.7272 3.7272 4.1541 4.1541 4.3832 4.3832 4.6160 4.6160 4.9825 4.9825 5.0052 5.0052 5.3054 5.3054 5.5405 5.5405 5.7063 5.7063 5.8317 5.8317 5.9843 5.9843 6.1538 6.1538 6.2363 6.2363 6.2907 6.2907 6.3172 6.3172 11.8212 11.8212 12.5432 12.5432 14.3562 14.3562 14.6987 14.6987 14.7461 14.7461 15.8221 15.8221 16.5429 16.5429 16.8175 16.8175 17.2705 17.2705 17.7485 17.7485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7251 PWs) bands (ev): -65.4928 -65.4928 -65.4897 -65.4897 -65.4873 -65.4873 -65.4873 -65.4873 -32.4676 -32.4676 -32.4570 -32.4570 -32.4491 -32.4491 -32.4354 -32.4354 -32.1987 -32.1987 -32.1819 -32.1819 -32.1799 -32.1799 -32.1625 -32.1625 -32.1332 -32.1332 -32.1233 -32.1233 -32.1213 -32.1213 -32.1125 -32.1125 -11.2107 -11.2107 -10.8868 -10.8868 -10.3288 -10.3288 -9.9817 -9.9817 -9.8904 -9.8904 -9.7565 -9.7565 -9.7361 -9.7361 -9.7029 -9.7029 -0.2924 -0.2924 -0.1726 -0.1726 1.9199 1.9199 2.1107 2.1107 2.3979 2.3979 2.7874 2.7874 2.9578 2.9578 3.0410 3.0410 3.7872 3.7872 3.9642 3.9642 4.0605 4.0605 4.3682 4.3682 4.4623 4.4623 4.5070 4.5070 4.9533 4.9533 4.9594 4.9594 5.5982 5.5982 5.6629 5.6629 5.8673 5.8673 5.9748 5.9748 5.9973 5.9973 6.1462 6.1462 6.1699 6.1699 6.3969 6.3969 12.3662 12.3662 12.5291 12.5291 14.3744 14.3744 14.8161 14.8161 15.5085 15.5085 15.7206 15.7206 16.5516 16.5516 16.9549 16.9549 17.1804 17.1804 17.9519 17.9519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7247 PWs) bands (ev): -65.4938 -65.4938 -65.4887 -65.4887 -65.4873 -65.4873 -65.4873 -65.4873 -32.4711 -32.4711 -32.4565 -32.4565 -32.4526 -32.4526 -32.4308 -32.4308 -32.1989 -32.1989 -32.1905 -32.1905 -32.1717 -32.1717 -32.1634 -32.1634 -32.1320 -32.1320 -32.1267 -32.1267 -32.1164 -32.1164 -32.1119 -32.1119 -11.4834 -11.4834 -10.7083 -10.7083 -10.2047 -10.2047 -9.9520 -9.9520 -9.8266 -9.8266 -9.7942 -9.7942 -9.7733 -9.7733 -9.6531 -9.6531 -0.7505 -0.7505 -0.3719 -0.3719 1.9235 1.9235 1.9588 1.9588 2.1251 2.1251 2.6281 2.6281 3.0809 3.0809 3.2968 3.2968 3.4347 3.4347 3.6629 3.6629 4.2445 4.2445 4.5445 4.5445 4.7967 4.7967 5.0146 5.0146 5.3538 5.3538 5.4359 5.4359 5.6151 5.6151 5.6272 5.6272 6.0427 6.0427 6.0526 6.0526 6.1739 6.1739 6.1899 6.1899 6.2393 6.2393 6.4844 6.4844 11.4585 11.4585 12.3003 12.3003 14.3615 14.3615 14.4760 14.4760 14.5969 14.5969 15.8749 15.8749 16.2246 16.2246 16.5294 16.5294 16.9941 16.9941 17.8577 17.8577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7246 PWs) bands (ev): -65.4935 -65.4935 -65.4890 -65.4890 -65.4873 -65.4873 -65.4873 -65.4873 -32.4701 -32.4701 -32.4556 -32.4556 -32.4520 -32.4520 -32.4324 -32.4324 -32.1995 -32.1995 -32.1862 -32.1862 -32.1758 -32.1758 -32.1622 -32.1622 -32.1330 -32.1330 -32.1251 -32.1251 -32.1188 -32.1188 -32.1115 -32.1115 -11.3700 -11.3700 -10.8415 -10.8415 -10.2195 -10.2195 -9.8561 -9.8561 -9.8466 -9.8466 -9.7773 -9.7773 -9.7665 -9.7665 -9.7553 -9.7553 -0.5782 -0.5782 -0.3317 -0.3317 2.1608 2.1608 2.2024 2.2024 2.2109 2.2109 2.4358 2.4358 2.8979 2.8979 2.9119 2.9119 3.8331 3.8331 3.8638 3.8638 4.1067 4.1067 4.5066 4.5066 4.5324 4.5324 4.8207 4.8207 5.2807 5.2807 5.2887 5.2887 5.4919 5.4919 5.4923 5.4923 5.8649 5.8649 6.1027 6.1027 6.2410 6.2410 6.2617 6.2617 6.3921 6.3921 6.4125 6.4125 11.7554 11.7554 12.2490 12.2490 14.5649 14.5649 14.6472 14.6472 14.9269 14.9269 15.6179 15.6179 16.6196 16.6196 16.7122 16.7122 17.1495 17.1495 17.4578 17.4578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7237 PWs) bands (ev): -65.4934 -65.4934 -65.4891 -65.4891 -65.4873 -65.4873 -65.4873 -65.4873 -32.4692 -32.4692 -32.4572 -32.4572 -32.4508 -32.4508 -32.4328 -32.4328 -32.1980 -32.1980 -32.1894 -32.1894 -32.1725 -32.1725 -32.1638 -32.1638 -32.1321 -32.1321 -32.1267 -32.1267 -32.1172 -32.1172 -32.1126 -32.1126 -11.3861 -11.3861 -10.7539 -10.7539 -10.2158 -10.2158 -9.9568 -9.9568 -9.9521 -9.9521 -9.8379 -9.8379 -9.6756 -9.6756 -9.6674 -9.6674 -0.5603 -0.5603 -0.2499 -0.2499 1.8156 1.8156 2.2330 2.2330 2.3039 2.3039 2.4975 2.4975 3.0876 3.0876 3.2395 3.2395 3.5955 3.5955 3.7272 3.7272 4.1541 4.1541 4.3832 4.3832 4.6160 4.6160 4.9825 4.9825 5.0053 5.0053 5.3054 5.3054 5.5405 5.5405 5.7063 5.7063 5.8317 5.8317 5.9843 5.9843 6.1538 6.1538 6.2363 6.2363 6.2907 6.2907 6.3172 6.3172 11.8212 11.8212 12.5432 12.5432 14.3562 14.3562 14.6987 14.6987 14.7461 14.7461 15.8221 15.8221 16.5429 16.5429 16.8175 16.8175 17.2705 17.2705 17.7485 17.7485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7195 PWs) bands (ev): -65.4925 -65.4925 -65.4900 -65.4900 -65.4873 -65.4873 -65.4873 -65.4873 -32.4655 -32.4655 -32.4594 -32.4594 -32.4469 -32.4469 -32.4367 -32.4367 -32.1937 -32.1937 -32.1925 -32.1925 -32.1683 -32.1683 -32.1682 -32.1682 -32.1301 -32.1301 -32.1295 -32.1295 -32.1156 -32.1156 -32.1154 -32.1154 -11.2287 -11.2287 -10.8190 -10.8190 -10.1277 -10.1277 -10.0919 -10.0919 -10.0025 -10.0025 -9.9997 -9.9997 -9.6241 -9.6241 -9.6211 -9.6211 -0.2567 -0.2567 -0.0369 -0.0369 1.6722 1.6722 2.0596 2.0596 2.6633 2.6633 2.6916 2.6916 3.3062 3.3062 3.3514 3.3514 3.7620 3.7620 3.8019 3.8019 4.0253 4.0253 4.0473 4.0473 4.3675 4.3675 4.5477 4.5477 4.7274 4.7274 5.0386 5.0386 5.6449 5.6449 5.6568 5.6568 5.8025 5.8025 5.8062 5.8062 6.0784 6.0784 6.0927 6.0927 6.2430 6.2430 6.2918 6.2918 12.3668 12.3668 12.9686 12.9686 14.3574 14.3574 14.9484 14.9484 14.9657 14.9657 15.2609 15.2609 17.4728 17.4728 17.4813 17.4813 17.7127 17.7127 18.1150 18.1152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7222 PWs) bands (ev): -65.4916 -65.4916 -65.4909 -65.4909 -65.4873 -65.4873 -65.4873 -65.4873 -32.4641 -32.4641 -32.4597 -32.4597 -32.4444 -32.4444 -32.4399 -32.4399 -32.1965 -32.1965 -32.1863 -32.1863 -32.1753 -32.1753 -32.1644 -32.1644 -32.1324 -32.1324 -32.1259 -32.1259 -32.1194 -32.1194 -32.1140 -32.1140 -11.0279 -11.0279 -10.9593 -10.9593 -10.3413 -10.3413 -10.1071 -10.1071 -9.9781 -9.9781 -9.8227 -9.8227 -9.6586 -9.6586 -9.6489 -9.6489 -0.0122 -0.0122 -0.0027 -0.0027 1.6549 1.6549 1.8435 1.8435 2.7839 2.7839 3.1414 3.1414 3.1748 3.1748 3.3581 3.3581 3.5630 3.5630 3.8003 3.8003 4.1200 4.1200 4.1623 4.1623 4.3124 4.3124 4.3886 4.3886 4.6382 4.6382 4.7095 4.7095 5.7134 5.7134 5.7256 5.7256 5.7529 5.7529 5.7873 5.7873 5.9492 5.9492 6.0265 6.0265 6.1189 6.1189 6.3163 6.3163 12.8723 12.8723 12.9251 12.9251 14.2078 14.2078 15.0230 15.0230 15.1191 15.1191 15.8024 15.8024 16.8214 16.8214 17.4172 17.4172 18.0015 18.0015 18.5483 18.5483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7251 PWs) bands (ev): -65.4928 -65.4928 -65.4897 -65.4897 -65.4873 -65.4873 -65.4873 -65.4873 -32.4676 -32.4676 -32.4570 -32.4570 -32.4491 -32.4491 -32.4354 -32.4354 -32.1987 -32.1987 -32.1819 -32.1819 -32.1799 -32.1799 -32.1625 -32.1625 -32.1332 -32.1332 -32.1233 -32.1233 -32.1213 -32.1213 -32.1125 -32.1125 -11.2107 -11.2107 -10.8868 -10.8868 -10.3288 -10.3288 -9.9817 -9.9817 -9.8904 -9.8904 -9.7564 -9.7564 -9.7361 -9.7361 -9.7029 -9.7029 -0.2924 -0.2924 -0.1726 -0.1726 1.9199 1.9199 2.1107 2.1107 2.3979 2.3979 2.7874 2.7874 2.9578 2.9578 3.0410 3.0410 3.7872 3.7872 3.9642 3.9642 4.0605 4.0605 4.3682 4.3682 4.4623 4.4623 4.5070 4.5070 4.9533 4.9533 4.9594 4.9594 5.5982 5.5982 5.6629 5.6629 5.8673 5.8673 5.9748 5.9748 5.9973 5.9973 6.1462 6.1462 6.1699 6.1699 6.3969 6.3969 12.3662 12.3662 12.5291 12.5291 14.3744 14.3744 14.8161 14.8161 15.5085 15.5085 15.7206 15.7206 16.5516 16.5516 16.9549 16.9549 17.1804 17.1804 17.9519 17.9519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7237 PWs) bands (ev): -65.4934 -65.4934 -65.4891 -65.4891 -65.4873 -65.4873 -65.4873 -65.4873 -32.4692 -32.4692 -32.4572 -32.4572 -32.4508 -32.4508 -32.4328 -32.4328 -32.1980 -32.1980 -32.1894 -32.1894 -32.1725 -32.1725 -32.1638 -32.1638 -32.1321 -32.1321 -32.1267 -32.1267 -32.1172 -32.1172 -32.1126 -32.1126 -11.3861 -11.3861 -10.7539 -10.7539 -10.2158 -10.2158 -9.9568 -9.9568 -9.9521 -9.9521 -9.8379 -9.8379 -9.6756 -9.6756 -9.6674 -9.6674 -0.5603 -0.5603 -0.2499 -0.2499 1.8156 1.8156 2.2330 2.2330 2.3039 2.3039 2.4976 2.4976 3.0876 3.0876 3.2395 3.2395 3.5955 3.5955 3.7272 3.7272 4.1541 4.1541 4.3832 4.3832 4.6160 4.6160 4.9825 4.9825 5.0052 5.0052 5.3054 5.3054 5.5405 5.5405 5.7063 5.7063 5.8317 5.8317 5.9843 5.9843 6.1538 6.1538 6.2363 6.2363 6.2907 6.2907 6.3172 6.3172 11.8212 11.8212 12.5432 12.5432 14.3562 14.3562 14.6987 14.6987 14.7461 14.7461 15.8221 15.8221 16.5429 16.5429 16.8175 16.8175 17.2705 17.2705 17.7485 17.7485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7247 PWs) bands (ev): -65.4938 -65.4938 -65.4887 -65.4887 -65.4873 -65.4873 -65.4873 -65.4873 -32.4711 -32.4711 -32.4565 -32.4565 -32.4526 -32.4526 -32.4308 -32.4308 -32.1989 -32.1989 -32.1905 -32.1905 -32.1717 -32.1717 -32.1634 -32.1634 -32.1320 -32.1320 -32.1267 -32.1267 -32.1164 -32.1164 -32.1119 -32.1119 -11.4834 -11.4834 -10.7083 -10.7083 -10.2047 -10.2047 -9.9520 -9.9520 -9.8266 -9.8266 -9.7942 -9.7942 -9.7733 -9.7733 -9.6531 -9.6531 -0.7505 -0.7505 -0.3719 -0.3719 1.9235 1.9235 1.9588 1.9588 2.1251 2.1251 2.6281 2.6281 3.0809 3.0809 3.2968 3.2968 3.4347 3.4347 3.6629 3.6629 4.2445 4.2445 4.5445 4.5445 4.7967 4.7967 5.0146 5.0146 5.3538 5.3538 5.4359 5.4359 5.6151 5.6151 5.6272 5.6272 6.0427 6.0427 6.0526 6.0526 6.1739 6.1739 6.1899 6.1899 6.2393 6.2393 6.4844 6.4844 11.4585 11.4585 12.3003 12.3003 14.3615 14.3615 14.4760 14.4760 14.5969 14.5969 15.8749 15.8749 16.2246 16.2246 16.5294 16.5294 16.9941 16.9941 17.8577 17.8577 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7227 PWs) bands (ev): -65.4922 -65.4922 -65.4903 -65.4903 -65.4873 -65.4873 -65.4873 -65.4873 -32.4656 -32.4656 -32.4585 -32.4585 -32.4468 -32.4468 -32.4376 -32.4376 -32.1976 -32.1976 -32.1845 -32.1845 -32.1772 -32.1772 -32.1634 -32.1634 -32.1329 -32.1329 -32.1245 -32.1245 -32.1204 -32.1204 -32.1134 -32.1134 -11.1472 -11.1472 -10.8603 -10.8603 -10.3343 -10.3343 -10.1729 -10.1729 -9.8337 -9.8337 -9.7908 -9.7908 -9.7156 -9.7156 -9.6698 -9.6698 -0.1604 -0.1604 -0.0299 -0.0299 1.7918 1.7918 1.8348 1.8348 2.7129 2.7129 2.9714 2.9714 3.0457 3.0457 3.3209 3.3209 3.6213 3.6213 3.9116 3.9116 3.9192 3.9192 4.2944 4.2944 4.3148 4.3148 4.5816 4.5816 4.7768 4.7768 4.8900 4.8900 5.6314 5.6314 5.7398 5.7398 5.7706 5.7706 5.7932 5.7932 5.9439 5.9439 6.1435 6.1435 6.1618 6.1618 6.2553 6.2553 12.5962 12.5962 12.9178 12.9178 14.3575 14.3575 14.5177 14.5177 15.5607 15.5607 16.1436 16.1436 16.4337 16.4337 16.9470 16.9470 17.6448 17.6448 18.2019 18.2019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7251 PWs) bands (ev): -65.4928 -65.4928 -65.4897 -65.4897 -65.4873 -65.4873 -65.4873 -65.4873 -32.4676 -32.4676 -32.4570 -32.4570 -32.4491 -32.4491 -32.4354 -32.4354 -32.1987 -32.1987 -32.1819 -32.1819 -32.1799 -32.1799 -32.1625 -32.1625 -32.1332 -32.1332 -32.1233 -32.1233 -32.1213 -32.1213 -32.1125 -32.1125 -11.2107 -11.2107 -10.8868 -10.8868 -10.3288 -10.3288 -9.9817 -9.9817 -9.8903 -9.8903 -9.7565 -9.7565 -9.7361 -9.7361 -9.7029 -9.7029 -0.2924 -0.2924 -0.1726 -0.1726 1.9199 1.9199 2.1107 2.1107 2.3979 2.3979 2.7874 2.7874 2.9578 2.9578 3.0410 3.0410 3.7872 3.7872 3.9642 3.9642 4.0605 4.0605 4.3682 4.3682 4.4623 4.4623 4.5070 4.5070 4.9533 4.9533 4.9594 4.9594 5.5982 5.5982 5.6629 5.6629 5.8673 5.8673 5.9748 5.9748 5.9973 5.9973 6.1462 6.1462 6.1699 6.1699 6.3969 6.3969 12.3662 12.3662 12.5291 12.5291 14.3744 14.3744 14.8161 14.8161 15.5085 15.5085 15.7206 15.7206 16.5516 16.5516 16.9549 16.9549 17.1804 17.1804 17.9519 17.9519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7227 PWs) bands (ev): -65.4922 -65.4922 -65.4903 -65.4903 -65.4873 -65.4873 -65.4873 -65.4873 -32.4656 -32.4656 -32.4585 -32.4585 -32.4468 -32.4468 -32.4376 -32.4376 -32.1976 -32.1976 -32.1845 -32.1845 -32.1772 -32.1772 -32.1634 -32.1634 -32.1329 -32.1329 -32.1245 -32.1245 -32.1204 -32.1204 -32.1134 -32.1134 -11.1472 -11.1472 -10.8603 -10.8603 -10.3343 -10.3343 -10.1729 -10.1729 -9.8337 -9.8337 -9.7908 -9.7908 -9.7156 -9.7156 -9.6698 -9.6698 -0.1604 -0.1604 -0.0299 -0.0299 1.7918 1.7918 1.8348 1.8348 2.7129 2.7129 2.9714 2.9714 3.0457 3.0457 3.3209 3.3209 3.6213 3.6213 3.9116 3.9116 3.9192 3.9192 4.2944 4.2944 4.3148 4.3148 4.5816 4.5816 4.7768 4.7768 4.8900 4.8900 5.6314 5.6314 5.7398 5.7398 5.7706 5.7706 5.7932 5.7932 5.9439 5.9439 6.1435 6.1435 6.1618 6.1618 6.2553 6.2553 12.5962 12.5962 12.9178 12.9178 14.3575 14.3575 14.5177 14.5177 15.5607 15.5607 16.1436 16.1436 16.4337 16.4337 16.9470 16.9470 17.6448 17.6448 18.2019 18.2019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 7222 PWs) bands (ev): -65.4916 -65.4916 -65.4909 -65.4909 -65.4873 -65.4873 -65.4873 -65.4873 -32.4641 -32.4641 -32.4597 -32.4597 -32.4444 -32.4444 -32.4399 -32.4399 -32.1965 -32.1965 -32.1863 -32.1863 -32.1753 -32.1753 -32.1644 -32.1644 -32.1324 -32.1324 -32.1259 -32.1259 -32.1194 -32.1194 -32.1140 -32.1140 -11.0279 -11.0279 -10.9593 -10.9593 -10.3413 -10.3413 -10.1071 -10.1071 -9.9781 -9.9781 -9.8227 -9.8227 -9.6586 -9.6586 -9.6489 -9.6489 -0.0122 -0.0122 -0.0027 -0.0027 1.6549 1.6549 1.8435 1.8435 2.7839 2.7839 3.1414 3.1414 3.1748 3.1748 3.3581 3.3581 3.5630 3.5630 3.8003 3.8003 4.1200 4.1200 4.1623 4.1623 4.3124 4.3124 4.3886 4.3886 4.6382 4.6382 4.7095 4.7095 5.7134 5.7134 5.7256 5.7256 5.7529 5.7529 5.7873 5.7873 5.9492 5.9492 6.0265 6.0265 6.1189 6.1189 6.3163 6.3163 12.8723 12.8723 12.9251 12.9251 14.2078 14.2078 15.0230 15.0230 15.1191 15.1191 15.8024 15.8024 16.8214 16.8214 17.4172 17.4172 18.0015 18.0015 18.5482 18.5484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.0634 ev ! total energy = -790.85471485 Ry Harris-Foulkes estimate = -790.85471485 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -462.34050734 Ry hartree contribution = 270.92431592 Ry xc contribution = -144.79107747 Ry ewald contribution = -454.64744595 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Mg2GeO4.save init_run : 2.21s CPU 2.29s WALL ( 1 calls) electrons : 134.52s CPU 135.98s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.09s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 117.81s CPU 119.04s WALL ( 17 calls) sum_band : 16.08s CPU 16.23s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls) v_h : 0.01s CPU 0.01s WALL ( 18 calls) v_xc : 0.11s CPU 0.11s WALL ( 18 calls) newd : 0.37s CPU 0.39s WALL ( 18 calls) mix_rho : 0.10s CPU 0.10s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.24s WALL ( 665 calls) cegterg : 115.84s CPU 116.95s WALL ( 323 calls) Called by sum_band: sum_band:bec : 0.52s CPU 0.52s WALL ( 323 calls) addusdens : 0.37s CPU 0.36s WALL ( 17 calls) Called by *egterg: h_psi : 73.16s CPU 73.91s WALL ( 1320 calls) s_psi : 3.42s CPU 3.45s WALL ( 1320 calls) g_psi : 0.15s CPU 0.16s WALL ( 978 calls) cdiaghg : 26.14s CPU 26.49s WALL ( 1301 calls) cegterg:over : 5.00s CPU 4.95s WALL ( 978 calls) cegterg:upda : 4.02s CPU 3.92s WALL ( 978 calls) cegterg:last : 1.82s CPU 1.89s WALL ( 342 calls) cdiaghg:chol : 1.59s CPU 1.61s WALL ( 1301 calls) cdiaghg:inve : 1.18s CPU 1.21s WALL ( 1301 calls) cdiaghg:para : 2.13s CPU 2.15s WALL ( 2602 calls) Called by h_psi: h_psi:vloc : 64.51s CPU 65.20s WALL ( 1320 calls) h_psi:vnl : 8.43s CPU 8.50s WALL ( 1320 calls) add_vuspsi : 3.83s CPU 3.89s WALL ( 1320 calls) General routines calbec : 6.32s CPU 6.32s WALL ( 1643 calls) fft : 0.24s CPU 0.23s WALL ( 542 calls) ffts : 0.05s CPU 0.04s WALL ( 140 calls) fftw : 72.45s CPU 72.92s WALL ( 472452 calls) interpolate : 0.12s CPU 0.11s WALL ( 140 calls) Parallel routines fft_scatter : 23.68s CPU 24.01s WALL ( 473134 calls) PWSCF : 2m20.29s CPU 2m23.25s WALL This run was terminated on: 18:54:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=