Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:49 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 76 75 21 2657 2596 379 Max 77 76 22 2660 2610 383 Sum 2749 2713 757 95697 93729 13731 bravais-lattice index = 14 lattice parameter (alat) = 11.1148 a.u. unit-cell volume = 970.9419 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.114828 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Co 17.00 58.93320 Co( 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 =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 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: 95697 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 93729 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.51 Mb ( 668, 148) NL pseudopotentials 1.41 Mb ( 334, 276) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2660) G-vector shells 0.00 Mb ( 600) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.03 Mb ( 668, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.25 Mb ( 276, 2, 148) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 123.99743, renormalised to 124.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 69.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.5 secs total energy = -1404.74582856 Ry Harris-Foulkes estimate = -1407.52396356 Ry estimated scf accuracy < 3.81264691 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 3.8 total cpu time spent up to now is 40.6 secs total energy = -1401.99062285 Ry Harris-Foulkes estimate = -1410.35136794 Ry estimated scf accuracy < 28.25965808 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 57.6 secs total energy = -1406.03993349 Ry Harris-Foulkes estimate = -1407.22796185 Ry estimated scf accuracy < 4.93070592 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-03, avg # of iterations = 2.0 total cpu time spent up to now is 68.9 secs total energy = -1406.61263710 Ry Harris-Foulkes estimate = -1406.64113899 Ry estimated scf accuracy < 0.09281420 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 4.8 total cpu time spent up to now is 91.5 secs total energy = -1406.60568280 Ry Harris-Foulkes estimate = -1406.67737473 Ry estimated scf accuracy < 0.62017853 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 2.0 total cpu time spent up to now is 102.9 secs total energy = -1406.59715249 Ry Harris-Foulkes estimate = -1406.70063544 Ry estimated scf accuracy < 2.41724788 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.49E-05, avg # of iterations = 1.9 total cpu time spent up to now is 113.9 secs total energy = -1406.65093664 Ry Harris-Foulkes estimate = -1406.65382414 Ry estimated scf accuracy < 0.00855493 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-06, avg # of iterations = 3.3 total cpu time spent up to now is 129.2 secs total energy = -1406.65323408 Ry Harris-Foulkes estimate = -1406.65352718 Ry estimated scf accuracy < 0.00163361 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 1.7 total cpu time spent up to now is 140.0 secs total energy = -1406.65322294 Ry Harris-Foulkes estimate = -1406.65333367 Ry estimated scf accuracy < 0.00060063 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 2.3 total cpu time spent up to now is 152.4 secs total energy = -1406.65327434 Ry Harris-Foulkes estimate = -1406.65329847 Ry estimated scf accuracy < 0.00014323 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-07, avg # of iterations = 1.6 total cpu time spent up to now is 163.1 secs total energy = -1406.65327304 Ry Harris-Foulkes estimate = -1406.65328424 Ry estimated scf accuracy < 0.00006204 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-08, avg # of iterations = 2.9 total cpu time spent up to now is 176.0 secs total energy = -1406.65328004 Ry Harris-Foulkes estimate = -1406.65328152 Ry estimated scf accuracy < 0.00001854 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 1.0 total cpu time spent up to now is 186.3 secs total energy = -1406.65328039 Ry Harris-Foulkes estimate = -1406.65328070 Ry estimated scf accuracy < 0.00000497 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-09, avg # of iterations = 1.4 total cpu time spent up to now is 197.4 secs total energy = -1406.65328055 Ry Harris-Foulkes estimate = -1406.65328061 Ry estimated scf accuracy < 0.00000115 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-10, avg # of iterations = 2.3 total cpu time spent up to now is 208.9 secs total energy = -1406.65328061 Ry Harris-Foulkes estimate = -1406.65328063 Ry estimated scf accuracy < 0.00000019 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-10, avg # of iterations = 2.9 total cpu time spent up to now is 222.0 secs total energy = -1406.65328063 Ry Harris-Foulkes estimate = -1406.65328064 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-11, avg # of iterations = 2.1 total cpu time spent up to now is 234.1 secs total energy = -1406.65328063 Ry Harris-Foulkes estimate = -1406.65328064 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-12, avg # of iterations = 2.0 total cpu time spent up to now is 245.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11791 PWs) bands (ev): -80.5915 -80.5915 -80.5868 -80.5868 -80.5868 -80.5868 -80.5868 -80.5868 -46.2869 -46.2869 -46.2869 -46.2869 -46.2853 -46.2853 -46.2714 -46.2714 -44.6057 -44.6057 -44.6057 -44.6057 -44.5911 -44.5911 -44.5911 -44.5911 -44.5160 -44.5160 -44.5006 -44.5006 -44.4772 -44.4772 -44.4772 -44.4772 -10.1084 -10.1084 -9.0219 -9.0219 -8.4255 -8.4255 -8.4131 -8.4131 -8.4131 -8.4131 -8.2891 -8.2891 -8.2767 -8.2767 -8.2767 -8.2767 0.3727 0.3727 1.1022 1.1022 3.0012 3.0012 3.0397 3.0397 3.0397 3.0397 4.7457 4.7457 4.7457 4.7457 5.0965 5.0965 5.1483 5.1483 5.1483 5.1483 5.5781 5.5781 5.6026 5.6026 5.6026 5.6026 6.4316 6.4316 6.4316 6.4316 6.5873 6.5873 6.5879 6.5879 6.5880 6.5880 7.1018 7.1018 7.1266 7.1266 7.1266 7.1266 7.8937 7.8937 7.9331 7.9331 7.9331 7.9331 8.9282 8.9282 9.5660 9.5660 9.5660 9.5660 10.1164 10.1164 10.1164 10.1164 10.2156 10.2156 10.8111 10.8111 10.8111 10.8111 10.8350 10.8350 10.8639 10.8639 10.9836 10.9836 10.9836 10.9836 11.7264 11.7264 11.7264 11.7264 11.9332 11.9332 11.9332 11.9332 11.9592 11.9592 11.9839 11.9839 11.9839 11.9839 12.0043 12.0043 12.0829 12.0829 13.0664 13.0664 15.5038 15.5038 15.6077 15.6077 15.6077 15.6077 17.2772 17.2777 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11714 PWs) bands (ev): -80.5903 -80.5903 -80.5866 -80.5866 -80.5860 -80.5860 -80.5860 -80.5860 -46.2867 -46.2867 -46.2861 -46.2861 -46.2847 -46.2847 -46.2721 -46.2721 -44.6054 -44.6054 -44.6041 -44.6041 -44.5923 -44.5923 -44.5910 -44.5910 -44.5139 -44.5139 -44.4996 -44.4996 -44.4800 -44.4800 -44.4772 -44.4772 -10.0005 -10.0005 -9.0718 -9.0718 -8.5420 -8.5420 -8.4113 -8.4113 -8.4030 -8.4030 -8.3005 -8.3005 -8.2912 -8.2912 -8.2729 -8.2729 0.6179 0.6179 1.1823 1.1823 3.2027 3.2027 3.2328 3.2328 3.2834 3.2834 4.6249 4.6249 4.7461 4.7461 4.7483 4.7483 4.9772 4.9772 5.0095 5.0095 5.5372 5.5372 5.7009 5.7009 5.7153 5.7153 6.3789 6.3789 6.3791 6.3791 6.4741 6.4741 6.5198 6.5198 6.5233 6.5233 6.9432 6.9432 6.9645 6.9645 7.2611 7.2611 7.2683 7.2683 7.8139 7.8139 7.8363 7.8363 9.2367 9.2367 9.7231 9.7231 9.7262 9.7262 10.1745 10.1745 10.1747 10.1747 10.2742 10.2742 10.7167 10.7167 10.7478 10.7478 10.7805 10.7805 10.8188 10.8188 10.9215 10.9215 10.9875 10.9875 11.5985 11.5985 11.7104 11.7104 11.7142 11.7142 11.8149 11.8149 11.8230 11.8230 11.8985 11.8985 11.9203 11.9203 11.9406 11.9406 12.5953 12.5953 13.7338 13.7338 15.7465 15.7465 15.8464 15.8464 15.8589 15.8589 17.2999 17.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11741 PWs) bands (ev): -80.5898 -80.5898 -80.5872 -80.5872 -80.5865 -80.5865 -80.5865 -80.5865 -46.2868 -46.2868 -46.2858 -46.2858 -46.2828 -46.2828 -46.2743 -46.2743 -44.6053 -44.6053 -44.6004 -44.6004 -44.5959 -44.5959 -44.5911 -44.5911 -44.5106 -44.5106 -44.4958 -44.4958 -44.4876 -44.4876 -44.4774 -44.4774 -9.7283 -9.7283 -9.2596 -9.2596 -8.7302 -8.7302 -8.3857 -8.3857 -8.3764 -8.3764 -8.3327 -8.3327 -8.3250 -8.3250 -8.2638 -8.2638 1.1242 1.1242 1.3097 1.3097 3.7098 3.7098 3.7370 3.7370 3.7394 3.7394 3.9486 3.9486 4.4142 4.4142 4.4323 4.4323 4.9144 4.9144 4.9354 4.9354 5.3997 5.3997 5.9085 5.9085 5.9218 5.9218 6.1640 6.1640 6.1702 6.1702 6.2103 6.2103 6.3254 6.3254 6.3297 6.3297 6.3492 6.3492 6.8941 6.8941 6.9136 6.9136 7.4472 7.4472 7.6670 7.6670 7.6833 7.6833 9.7003 9.7003 9.9328 9.9328 9.9400 9.9400 10.2332 10.2332 10.3336 10.3336 10.3973 10.3973 10.4145 10.4145 10.5702 10.5702 10.6055 10.6055 10.8118 10.8118 10.9191 10.9191 10.9987 10.9987 11.2649 11.2649 11.5790 11.5790 11.5879 11.5879 11.6984 11.6984 11.7089 11.7089 11.8019 11.8019 11.8207 11.8207 11.8511 11.8511 13.5299 13.5299 14.2587 14.2587 16.2146 16.2146 16.2943 16.2943 16.6167 16.6167 17.2479 17.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11714 PWs) bands (ev): -80.5903 -80.5903 -80.5866 -80.5866 -80.5860 -80.5860 -80.5860 -80.5860 -46.2867 -46.2867 -46.2861 -46.2861 -46.2847 -46.2847 -46.2721 -46.2721 -44.6054 -44.6054 -44.6041 -44.6041 -44.5923 -44.5923 -44.5910 -44.5910 -44.5139 -44.5139 -44.4996 -44.4996 -44.4800 -44.4800 -44.4772 -44.4772 -10.0005 -10.0005 -9.0718 -9.0718 -8.5420 -8.5420 -8.4113 -8.4113 -8.4030 -8.4030 -8.3006 -8.3006 -8.2912 -8.2912 -8.2729 -8.2729 0.6179 0.6179 1.1823 1.1823 3.2027 3.2027 3.2328 3.2328 3.2834 3.2834 4.6249 4.6249 4.7461 4.7461 4.7483 4.7483 4.9772 4.9772 5.0095 5.0095 5.5372 5.5372 5.7009 5.7009 5.7153 5.7153 6.3789 6.3789 6.3791 6.3791 6.4741 6.4741 6.5198 6.5198 6.5233 6.5233 6.9432 6.9432 6.9645 6.9645 7.2610 7.2610 7.2683 7.2683 7.8139 7.8139 7.8363 7.8363 9.2367 9.2367 9.7231 9.7231 9.7262 9.7262 10.1745 10.1745 10.1747 10.1747 10.2742 10.2742 10.7167 10.7167 10.7478 10.7478 10.7805 10.7805 10.8188 10.8188 10.9215 10.9215 10.9875 10.9875 11.5985 11.5985 11.7104 11.7104 11.7142 11.7142 11.8149 11.8149 11.8230 11.8230 11.8985 11.8985 11.9203 11.9203 11.9406 11.9406 12.5953 12.5953 13.7338 13.7338 15.7465 15.7465 15.8464 15.8464 15.8589 15.8589 17.2999 17.2999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11730 PWs) bands (ev): -80.5903 -80.5903 -80.5865 -80.5865 -80.5864 -80.5864 -80.5863 -80.5863 -46.2866 -46.2866 -46.2861 -46.2861 -46.2844 -46.2844 -46.2726 -46.2726 -44.6046 -44.6046 -44.6046 -44.6046 -44.5919 -44.5919 -44.5918 -44.5918 -44.5131 -44.5131 -44.4996 -44.4996 -44.4795 -44.4795 -44.4787 -44.4787 -9.9660 -9.9660 -9.0805 -9.0805 -8.4906 -8.4906 -8.4530 -8.4530 -8.4466 -8.4466 -8.3718 -8.3718 -8.2577 -8.2577 -8.2505 -8.2505 0.6973 0.6973 1.2220 1.2220 3.1637 3.1637 3.3535 3.3535 3.3761 3.3761 4.6080 4.6080 4.7352 4.7352 4.8566 4.8566 4.8900 4.8900 4.8903 4.8903 5.6008 5.6008 5.6204 5.6204 5.6894 5.6894 6.2612 6.2612 6.4604 6.4604 6.5027 6.5027 6.5075 6.5075 6.6037 6.6037 6.7370 6.7370 7.0837 7.0837 7.0974 7.0974 7.2439 7.2439 7.7020 7.7020 7.7267 7.7267 9.2884 9.2884 9.7350 9.7350 9.8317 9.8317 10.0793 10.0793 10.2682 10.2682 10.3453 10.3453 10.7014 10.7014 10.7493 10.7493 10.7572 10.7572 10.7990 10.7990 10.9252 10.9252 10.9533 10.9533 11.4777 11.4777 11.5079 11.5079 11.7233 11.7233 11.7285 11.7285 11.7483 11.7483 11.9479 11.9479 11.9504 11.9504 11.9533 11.9533 12.8816 12.8816 13.9066 13.9066 15.8085 15.8085 15.9581 15.9581 16.0017 16.0017 17.2890 17.2890 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0194 0.0194 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11728 PWs) bands (ev): -80.5894 -80.5894 -80.5870 -80.5870 -80.5866 -80.5866 -80.5863 -80.5863 -46.2866 -46.2866 -46.2859 -46.2859 -46.2825 -46.2825 -46.2745 -46.2745 -44.6044 -44.6044 -44.6016 -44.6016 -44.5947 -44.5947 -44.5917 -44.5917 -44.5096 -44.5096 -44.4978 -44.4978 -44.4851 -44.4851 -44.4788 -44.4788 -9.7476 -9.7476 -9.1918 -9.1918 -8.6979 -8.6979 -8.4663 -8.4663 -8.4574 -8.4574 -8.3557 -8.3557 -8.2536 -8.2536 -8.2415 -8.2415 1.1233 1.1233 1.3676 1.3676 3.3832 3.3832 3.7978 3.7978 3.8426 3.8426 3.9562 3.9562 4.5485 4.5485 4.6725 4.6725 4.8620 4.8620 4.9902 4.9902 5.4744 5.4744 5.7015 5.7015 5.8103 5.8103 6.0438 6.0438 6.2251 6.2251 6.3729 6.3729 6.4081 6.4081 6.4349 6.4349 6.4837 6.4837 6.7204 6.7204 7.0059 7.0059 7.2144 7.2144 7.4627 7.4627 7.5594 7.5594 9.6337 9.6337 9.9772 9.9772 10.0368 10.0368 10.1077 10.1077 10.3706 10.3706 10.4660 10.4660 10.4963 10.4963 10.5821 10.5821 10.7739 10.7739 10.7901 10.7901 10.8812 10.8812 10.9553 10.9553 11.2095 11.2095 11.4186 11.4186 11.5105 11.5105 11.5390 11.5390 11.7264 11.7264 11.7515 11.7515 11.8404 11.8404 11.9154 11.9154 13.7231 13.7231 14.5133 14.5133 16.1645 16.1645 16.4028 16.4028 16.4576 16.4576 17.3904 17.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6034 0.6034 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11727 PWs) bands (ev): -80.5893 -80.5893 -80.5874 -80.5874 -80.5864 -80.5864 -80.5861 -80.5861 -46.2866 -46.2866 -46.2858 -46.2858 -46.2814 -46.2814 -46.2756 -46.2756 -44.6045 -44.6045 -44.5987 -44.5987 -44.5976 -44.5976 -44.5916 -44.5916 -44.5085 -44.5085 -44.4947 -44.4947 -44.4897 -44.4897 -44.4786 -44.4786 -9.5840 -9.5840 -9.3078 -9.3078 -8.8104 -8.8104 -8.4979 -8.4979 -8.4240 -8.4240 -8.2889 -8.2889 -8.2877 -8.2877 -8.2462 -8.2462 1.3604 1.3604 1.4078 1.4078 3.4438 3.4438 3.7843 3.7843 3.8981 3.8981 4.2537 4.2537 4.4262 4.4262 4.4883 4.4883 4.9070 4.9070 5.0335 5.0335 5.2684 5.2684 5.8094 5.8094 5.8788 5.8788 5.9091 5.9091 6.0004 6.0004 6.1287 6.1287 6.3402 6.3402 6.3775 6.3775 6.4630 6.4630 6.8211 6.8211 6.8917 6.8917 7.2812 7.2812 7.2976 7.2976 7.5738 7.5738 9.8847 9.8847 10.0194 10.0194 10.0948 10.0948 10.1895 10.1895 10.3213 10.3213 10.3899 10.3899 10.5601 10.5601 10.5891 10.5891 10.6476 10.6476 10.7923 10.7923 10.8767 10.8767 10.9601 10.9601 11.2263 11.2263 11.4667 11.4667 11.4938 11.4938 11.5184 11.5184 11.5617 11.5617 11.6901 11.6901 11.7619 11.7619 11.8161 11.8161 14.1099 14.1099 14.5734 14.5734 16.1481 16.1481 16.5464 16.5464 17.2889 17.2889 17.4036 17.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0060 0.0060 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11712 PWs) bands (ev): -80.5896 -80.5896 -80.5867 -80.5867 -80.5865 -80.5865 -80.5861 -80.5861 -46.2867 -46.2867 -46.2858 -46.2858 -46.2833 -46.2833 -46.2736 -46.2736 -44.6049 -44.6049 -44.6023 -44.6023 -44.5941 -44.5941 -44.5913 -44.5913 -44.5112 -44.5112 -44.4981 -44.4981 -44.4838 -44.4838 -44.4779 -44.4779 -9.8361 -9.8361 -9.1465 -9.1465 -8.6743 -8.6743 -8.4757 -8.4757 -8.3614 -8.3614 -8.3461 -8.3461 -8.2930 -8.2930 -8.2419 -8.2419 0.9606 0.9606 1.2946 1.2946 3.4314 3.4314 3.5108 3.5108 3.6834 3.6834 4.0982 4.0982 4.6083 4.6083 4.7204 4.7204 4.9083 4.9083 4.9392 4.9392 5.4834 5.4834 5.7103 5.7103 5.8569 5.8569 6.1840 6.1840 6.2875 6.2875 6.3801 6.3801 6.3927 6.3927 6.4268 6.4268 6.6200 6.6200 6.8588 6.8588 7.1365 7.1365 7.1674 7.1674 7.4971 7.4971 7.7262 7.7262 9.5614 9.5614 9.8983 9.8983 9.9126 9.9126 10.1887 10.1887 10.2878 10.2878 10.3790 10.3790 10.4601 10.4601 10.7366 10.7366 10.7719 10.7719 10.7867 10.7867 10.8643 10.8643 10.9587 10.9587 11.3940 11.3940 11.5859 11.5859 11.6967 11.6967 11.7091 11.7091 11.7213 11.7213 11.7366 11.7366 11.7524 11.7524 11.8422 11.8422 13.3100 13.3100 14.3290 14.3290 16.0203 16.0203 16.1741 16.1741 16.2895 16.2895 17.4528 17.4528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9024 0.9024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11741 PWs) bands (ev): -80.5898 -80.5898 -80.5872 -80.5872 -80.5865 -80.5865 -80.5865 -80.5865 -46.2868 -46.2868 -46.2858 -46.2858 -46.2828 -46.2828 -46.2743 -46.2743 -44.6053 -44.6053 -44.6004 -44.6004 -44.5959 -44.5959 -44.5911 -44.5911 -44.5106 -44.5106 -44.4958 -44.4958 -44.4876 -44.4876 -44.4774 -44.4774 -9.7283 -9.7283 -9.2596 -9.2596 -8.7302 -8.7302 -8.3857 -8.3857 -8.3764 -8.3764 -8.3327 -8.3327 -8.3250 -8.3250 -8.2638 -8.2638 1.1242 1.1242 1.3097 1.3097 3.7098 3.7098 3.7370 3.7370 3.7394 3.7394 3.9486 3.9486 4.4142 4.4142 4.4323 4.4323 4.9144 4.9144 4.9354 4.9354 5.3997 5.3997 5.9085 5.9085 5.9218 5.9218 6.1640 6.1640 6.1702 6.1702 6.2103 6.2103 6.3254 6.3254 6.3297 6.3297 6.3492 6.3492 6.8941 6.8941 6.9136 6.9136 7.4472 7.4472 7.6670 7.6670 7.6833 7.6833 9.7003 9.7003 9.9328 9.9328 9.9400 9.9400 10.2332 10.2332 10.3336 10.3336 10.3973 10.3973 10.4145 10.4145 10.5702 10.5702 10.6055 10.6055 10.8118 10.8118 10.9191 10.9191 10.9987 10.9987 11.2649 11.2649 11.5790 11.5790 11.5879 11.5879 11.6984 11.6984 11.7089 11.7089 11.8019 11.8019 11.8207 11.8207 11.8511 11.8511 13.5299 13.5299 14.2587 14.2587 16.2146 16.2146 16.2943 16.2943 16.6167 16.6167 17.2479 17.2479 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11728 PWs) bands (ev): -80.5894 -80.5894 -80.5870 -80.5870 -80.5866 -80.5866 -80.5863 -80.5863 -46.2866 -46.2866 -46.2859 -46.2859 -46.2825 -46.2825 -46.2745 -46.2745 -44.6044 -44.6044 -44.6016 -44.6016 -44.5947 -44.5947 -44.5917 -44.5917 -44.5096 -44.5096 -44.4978 -44.4978 -44.4851 -44.4851 -44.4788 -44.4788 -9.7476 -9.7476 -9.1918 -9.1918 -8.6979 -8.6979 -8.4664 -8.4664 -8.4574 -8.4574 -8.3558 -8.3558 -8.2536 -8.2536 -8.2415 -8.2415 1.1233 1.1233 1.3676 1.3676 3.3832 3.3832 3.7978 3.7978 3.8426 3.8426 3.9562 3.9562 4.5485 4.5485 4.6725 4.6725 4.8620 4.8620 4.9902 4.9902 5.4744 5.4744 5.7015 5.7015 5.8103 5.8103 6.0438 6.0438 6.2252 6.2252 6.3729 6.3729 6.4081 6.4081 6.4349 6.4349 6.4837 6.4837 6.7204 6.7204 7.0059 7.0059 7.2144 7.2144 7.4627 7.4627 7.5594 7.5594 9.6337 9.6337 9.9772 9.9772 10.0368 10.0368 10.1077 10.1077 10.3706 10.3706 10.4660 10.4660 10.4963 10.4963 10.5821 10.5821 10.7739 10.7739 10.7901 10.7901 10.8812 10.8812 10.9553 10.9553 11.2095 11.2095 11.4186 11.4186 11.5105 11.5105 11.5390 11.5390 11.7264 11.7264 11.7515 11.7515 11.8404 11.8404 11.9154 11.9154 13.7231 13.7231 14.5133 14.5133 16.1645 16.1645 16.4028 16.4028 16.4576 16.4576 17.3904 17.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6034 0.6034 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11730 PWs) bands (ev): -80.5893 -80.5893 -80.5877 -80.5877 -80.5861 -80.5861 -80.5861 -80.5861 -46.2863 -46.2863 -46.2860 -46.2860 -46.2809 -46.2809 -46.2763 -46.2763 -44.6025 -44.6025 -44.6024 -44.6024 -44.5937 -44.5937 -44.5936 -44.5936 -44.5059 -44.5059 -44.4998 -44.4998 -44.4836 -44.4836 -44.4823 -44.4823 -9.6105 -9.6105 -9.2599 -9.2599 -8.6039 -8.6039 -8.5626 -8.5626 -8.5011 -8.5011 -8.4982 -8.4982 -8.2153 -8.2153 -8.2122 -8.2122 1.3496 1.3496 1.4993 1.4993 3.3396 3.3396 3.7223 3.7223 4.0538 4.0538 4.0763 4.0763 4.5881 4.5881 4.6233 4.6233 5.1289 5.1289 5.3154 5.3154 5.3656 5.3656 5.3837 5.3837 5.7348 5.7348 5.8002 5.8002 5.9730 5.9730 6.2287 6.2287 6.4820 6.4820 6.4848 6.4848 6.5645 6.5645 6.6110 6.6110 6.9404 6.9404 6.9509 6.9509 7.3383 7.3383 7.3542 7.3542 9.6533 9.6533 9.8996 9.8996 10.2261 10.2261 10.2516 10.2516 10.5160 10.5160 10.5577 10.5577 10.5647 10.5647 10.6187 10.6187 10.7059 10.7059 10.7606 10.7606 10.9052 10.9052 10.9249 10.9249 10.9393 10.9393 11.0109 11.0109 11.2558 11.2558 11.2565 11.2565 11.7913 11.7913 11.8579 11.8579 11.9415 11.9415 11.9418 11.9418 14.3643 14.3643 14.8638 14.8638 16.2903 16.2903 16.7639 16.7639 16.7828 16.7828 16.8747 16.8747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11760 PWs) bands (ev): -80.5889 -80.5889 -80.5883 -80.5883 -80.5866 -80.5866 -80.5865 -80.5865 -46.2865 -46.2865 -46.2860 -46.2860 -46.2793 -46.2793 -46.2779 -46.2779 -44.6034 -44.6034 -44.5999 -44.5999 -44.5964 -44.5964 -44.5927 -44.5927 -44.5053 -44.5053 -44.4982 -44.4982 -44.4874 -44.4874 -44.4810 -44.4810 -9.4318 -9.4318 -9.3775 -9.3775 -8.7956 -8.7956 -8.5899 -8.5899 -8.4869 -8.4869 -8.3499 -8.3499 -8.2276 -8.2276 -8.2256 -8.2256 1.5065 1.5065 1.5538 1.5538 3.3116 3.3116 3.5461 3.5461 4.1204 4.1204 4.4209 4.4209 4.5596 4.5596 4.6975 4.6975 4.9464 4.9464 5.2411 5.2411 5.3990 5.3990 5.4240 5.4240 5.7121 5.7121 5.8276 5.8276 5.8450 5.8450 5.9502 5.9502 6.4485 6.4485 6.4531 6.4531 6.6809 6.6809 6.6842 6.6842 6.7782 6.7782 7.0482 7.0482 7.0691 7.0691 7.3765 7.3765 9.8784 9.8784 9.9003 9.9003 10.3200 10.3200 10.3390 10.3390 10.3611 10.3611 10.5259 10.5259 10.6093 10.6093 10.6543 10.6543 10.6988 10.6988 10.7883 10.7883 10.8187 10.8187 10.9280 10.9280 11.0312 11.0312 11.0467 11.0467 11.2152 11.2152 11.2394 11.2394 11.7361 11.7361 11.7516 11.7516 11.7759 11.7759 11.9107 11.9107 14.7209 14.7209 14.8669 14.8669 16.1340 16.1340 16.8531 16.8531 16.9154 16.9154 17.5751 17.5751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11727 PWs) bands (ev): -80.5893 -80.5893 -80.5874 -80.5874 -80.5864 -80.5864 -80.5861 -80.5861 -46.2866 -46.2866 -46.2858 -46.2858 -46.2814 -46.2814 -46.2757 -46.2757 -44.6045 -44.6045 -44.5987 -44.5987 -44.5976 -44.5976 -44.5916 -44.5916 -44.5085 -44.5085 -44.4947 -44.4947 -44.4897 -44.4897 -44.4786 -44.4786 -9.5840 -9.5840 -9.3078 -9.3078 -8.8103 -8.8103 -8.4979 -8.4979 -8.4240 -8.4240 -8.2889 -8.2889 -8.2877 -8.2877 -8.2462 -8.2462 1.3604 1.3604 1.4078 1.4078 3.4438 3.4438 3.7843 3.7843 3.8981 3.8981 4.2537 4.2537 4.4262 4.4262 4.4883 4.4883 4.9070 4.9070 5.0335 5.0335 5.2684 5.2684 5.8094 5.8094 5.8788 5.8788 5.9091 5.9091 6.0004 6.0004 6.1287 6.1287 6.3402 6.3402 6.3775 6.3775 6.4630 6.4630 6.8211 6.8211 6.8917 6.8917 7.2812 7.2812 7.2976 7.2976 7.5738 7.5738 9.8847 9.8847 10.0194 10.0194 10.0948 10.0948 10.1895 10.1895 10.3213 10.3213 10.3899 10.3899 10.5601 10.5601 10.5891 10.5891 10.6476 10.6476 10.7923 10.7923 10.8767 10.8767 10.9601 10.9601 11.2263 11.2263 11.4667 11.4667 11.4938 11.4938 11.5184 11.5184 11.5617 11.5617 11.6901 11.6901 11.7619 11.7619 11.8161 11.8161 14.1099 14.1099 14.5734 14.5734 16.1481 16.1481 16.5464 16.5464 17.2889 17.2889 17.4036 17.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0060 0.0060 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11728 PWs) bands (ev): -80.5894 -80.5894 -80.5870 -80.5870 -80.5866 -80.5866 -80.5863 -80.5863 -46.2866 -46.2866 -46.2859 -46.2859 -46.2825 -46.2825 -46.2745 -46.2745 -44.6044 -44.6044 -44.6016 -44.6016 -44.5947 -44.5947 -44.5917 -44.5917 -44.5096 -44.5096 -44.4978 -44.4978 -44.4851 -44.4851 -44.4788 -44.4788 -9.7476 -9.7476 -9.1918 -9.1918 -8.6979 -8.6979 -8.4663 -8.4663 -8.4574 -8.4574 -8.3557 -8.3557 -8.2536 -8.2536 -8.2415 -8.2415 1.1233 1.1233 1.3676 1.3676 3.3832 3.3832 3.7978 3.7978 3.8426 3.8426 3.9562 3.9562 4.5485 4.5485 4.6725 4.6725 4.8620 4.8620 4.9902 4.9902 5.4744 5.4744 5.7015 5.7015 5.8103 5.8103 6.0438 6.0438 6.2251 6.2251 6.3729 6.3729 6.4081 6.4081 6.4349 6.4349 6.4837 6.4837 6.7204 6.7204 7.0059 7.0059 7.2144 7.2144 7.4627 7.4627 7.5594 7.5594 9.6337 9.6337 9.9772 9.9772 10.0368 10.0368 10.1077 10.1077 10.3706 10.3706 10.4660 10.4660 10.4963 10.4963 10.5821 10.5821 10.7739 10.7739 10.7901 10.7901 10.8812 10.8812 10.9553 10.9553 11.2095 11.2095 11.4186 11.4186 11.5105 11.5105 11.5390 11.5390 11.7264 11.7264 11.7515 11.7515 11.8404 11.8404 11.9154 11.9154 13.7231 13.7231 14.5133 14.5133 16.1645 16.1645 16.4028 16.4028 16.4576 16.4576 17.3904 17.3904 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6034 0.6034 0.0018 0.0018 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11712 PWs) bands (ev): -80.5896 -80.5896 -80.5867 -80.5867 -80.5865 -80.5865 -80.5861 -80.5861 -46.2867 -46.2867 -46.2858 -46.2858 -46.2833 -46.2833 -46.2736 -46.2736 -44.6049 -44.6049 -44.6023 -44.6023 -44.5941 -44.5941 -44.5913 -44.5913 -44.5112 -44.5112 -44.4981 -44.4981 -44.4838 -44.4838 -44.4779 -44.4779 -9.8361 -9.8361 -9.1465 -9.1465 -8.6743 -8.6743 -8.4757 -8.4757 -8.3614 -8.3614 -8.3461 -8.3461 -8.2929 -8.2929 -8.2419 -8.2419 0.9606 0.9606 1.2946 1.2946 3.4314 3.4314 3.5108 3.5108 3.6834 3.6834 4.0983 4.0983 4.6083 4.6083 4.7204 4.7204 4.9083 4.9083 4.9392 4.9392 5.4834 5.4834 5.7103 5.7103 5.8569 5.8569 6.1840 6.1840 6.2875 6.2875 6.3801 6.3801 6.3927 6.3927 6.4268 6.4268 6.6200 6.6200 6.8588 6.8588 7.1365 7.1365 7.1674 7.1674 7.4971 7.4971 7.7262 7.7262 9.5614 9.5614 9.8983 9.8983 9.9126 9.9126 10.1887 10.1887 10.2878 10.2878 10.3790 10.3790 10.4601 10.4601 10.7366 10.7366 10.7719 10.7719 10.7867 10.7867 10.8643 10.8643 10.9587 10.9587 11.3940 11.3940 11.5859 11.5859 11.6967 11.6967 11.7091 11.7091 11.7213 11.7213 11.7366 11.7366 11.7524 11.7524 11.8422 11.8422 13.3100 13.3100 14.3290 14.3290 16.0203 16.0203 16.1741 16.1741 16.2895 16.2895 17.4528 17.4528 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9024 0.9024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11754 PWs) bands (ev): -80.5891 -80.5891 -80.5878 -80.5878 -80.5867 -80.5867 -80.5866 -80.5866 -46.2866 -46.2866 -46.2859 -46.2859 -46.2804 -46.2804 -46.2767 -46.2767 -44.6038 -44.6038 -44.5996 -44.5996 -44.5968 -44.5968 -44.5923 -44.5923 -44.5068 -44.5068 -44.4967 -44.4967 -44.4883 -44.4883 -44.4800 -44.4800 -9.5335 -9.5335 -9.2904 -9.2904 -8.7939 -8.7939 -8.6530 -8.6530 -8.3731 -8.3731 -8.3305 -8.3305 -8.2588 -8.2588 -8.2370 -8.2370 1.4540 1.4540 1.4943 1.4943 3.4281 3.4281 3.4601 3.4601 4.1707 4.1707 4.3920 4.3920 4.4440 4.4440 4.6349 4.6349 4.9141 4.9141 5.1932 5.1932 5.2162 5.2162 5.6005 5.6005 5.7772 5.7772 5.8794 5.8794 5.9015 5.9015 6.1280 6.1280 6.3985 6.3985 6.4761 6.4761 6.5391 6.5391 6.6888 6.6888 6.9844 6.9844 7.0141 7.0141 7.1897 7.1897 7.3468 7.3468 9.8988 9.8988 10.0850 10.0850 10.1164 10.1164 10.2449 10.2449 10.2968 10.2968 10.5153 10.5153 10.6025 10.6025 10.6427 10.6427 10.7313 10.7313 10.8060 10.8060 10.8301 10.8301 10.8953 10.8953 11.1155 11.1155 11.2267 11.2267 11.3538 11.3538 11.3731 11.3731 11.6538 11.6538 11.6963 11.6963 11.7861 11.7861 11.7900 11.7900 14.4423 14.4423 14.8532 14.8532 16.1879 16.1879 16.4349 16.4349 17.3140 17.3140 17.7785 17.7785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11727 PWs) bands (ev): -80.5893 -80.5893 -80.5874 -80.5874 -80.5864 -80.5864 -80.5861 -80.5861 -46.2866 -46.2866 -46.2858 -46.2858 -46.2814 -46.2814 -46.2757 -46.2757 -44.6045 -44.6045 -44.5987 -44.5987 -44.5976 -44.5976 -44.5916 -44.5916 -44.5085 -44.5085 -44.4947 -44.4947 -44.4897 -44.4897 -44.4786 -44.4786 -9.5840 -9.5840 -9.3078 -9.3078 -8.8103 -8.8103 -8.4979 -8.4979 -8.4240 -8.4240 -8.2889 -8.2889 -8.2877 -8.2877 -8.2462 -8.2462 1.3604 1.3604 1.4078 1.4078 3.4438 3.4438 3.7843 3.7843 3.8981 3.8981 4.2537 4.2537 4.4262 4.4262 4.4883 4.4883 4.9070 4.9070 5.0335 5.0335 5.2684 5.2684 5.8094 5.8094 5.8788 5.8788 5.9091 5.9091 6.0004 6.0004 6.1288 6.1288 6.3402 6.3402 6.3775 6.3775 6.4630 6.4630 6.8211 6.8211 6.8917 6.8917 7.2812 7.2812 7.2976 7.2976 7.5738 7.5738 9.8847 9.8847 10.0194 10.0194 10.0948 10.0948 10.1895 10.1895 10.3213 10.3213 10.3899 10.3899 10.5601 10.5601 10.5891 10.5891 10.6476 10.6476 10.7923 10.7923 10.8767 10.8767 10.9601 10.9601 11.2263 11.2263 11.4667 11.4667 11.4938 11.4938 11.5184 11.5184 11.5617 11.5617 11.6901 11.6901 11.7619 11.7619 11.8161 11.8161 14.1099 14.1099 14.5734 14.5734 16.1481 16.1481 16.5464 16.5464 17.2889 17.2889 17.4036 17.4036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0425 0.0425 0.0060 0.0060 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11754 PWs) bands (ev): -80.5891 -80.5891 -80.5878 -80.5878 -80.5867 -80.5867 -80.5866 -80.5866 -46.2866 -46.2866 -46.2859 -46.2859 -46.2804 -46.2804 -46.2767 -46.2767 -44.6038 -44.6038 -44.5996 -44.5996 -44.5968 -44.5968 -44.5923 -44.5923 -44.5068 -44.5068 -44.4967 -44.4967 -44.4883 -44.4883 -44.4800 -44.4800 -9.5335 -9.5335 -9.2904 -9.2904 -8.7939 -8.7939 -8.6530 -8.6530 -8.3731 -8.3731 -8.3305 -8.3305 -8.2588 -8.2588 -8.2370 -8.2370 1.4540 1.4540 1.4943 1.4943 3.4281 3.4281 3.4601 3.4601 4.1707 4.1707 4.3920 4.3920 4.4440 4.4440 4.6349 4.6349 4.9141 4.9141 5.1932 5.1932 5.2162 5.2162 5.6005 5.6005 5.7772 5.7772 5.8794 5.8794 5.9015 5.9015 6.1280 6.1280 6.3985 6.3985 6.4761 6.4761 6.5391 6.5391 6.6888 6.6888 6.9844 6.9844 7.0141 7.0141 7.1897 7.1897 7.3468 7.3468 9.8988 9.8988 10.0850 10.0850 10.1164 10.1164 10.2449 10.2449 10.2968 10.2968 10.5153 10.5153 10.6025 10.6025 10.6427 10.6427 10.7313 10.7313 10.8060 10.8060 10.8301 10.8301 10.8953 10.8953 11.1155 11.1155 11.2267 11.2267 11.3538 11.3538 11.3731 11.3731 11.6538 11.6538 11.6963 11.6963 11.7861 11.7861 11.7900 11.7900 14.4423 14.4423 14.8532 14.8532 16.1879 16.1879 16.4349 16.4349 17.3140 17.3140 17.7785 17.7785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9944 0.9944 0.9774 0.9774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11760 PWs) bands (ev): -80.5889 -80.5889 -80.5883 -80.5883 -80.5866 -80.5866 -80.5865 -80.5865 -46.2865 -46.2865 -46.2860 -46.2860 -46.2793 -46.2793 -46.2779 -46.2779 -44.6034 -44.6034 -44.5999 -44.5999 -44.5964 -44.5964 -44.5927 -44.5927 -44.5053 -44.5053 -44.4982 -44.4982 -44.4874 -44.4874 -44.4810 -44.4810 -9.4318 -9.4318 -9.3775 -9.3775 -8.7956 -8.7956 -8.5899 -8.5899 -8.4870 -8.4870 -8.3499 -8.3499 -8.2276 -8.2276 -8.2256 -8.2256 1.5065 1.5065 1.5538 1.5538 3.3116 3.3116 3.5461 3.5461 4.1204 4.1204 4.4209 4.4209 4.5596 4.5596 4.6975 4.6975 4.9464 4.9464 5.2411 5.2411 5.3990 5.3990 5.4240 5.4240 5.7121 5.7121 5.8276 5.8276 5.8450 5.8450 5.9502 5.9502 6.4485 6.4485 6.4531 6.4531 6.6809 6.6809 6.6842 6.6842 6.7782 6.7782 7.0481 7.0481 7.0691 7.0691 7.3765 7.3765 9.8784 9.8784 9.9003 9.9003 10.3200 10.3200 10.3390 10.3390 10.3611 10.3611 10.5259 10.5259 10.6093 10.6093 10.6543 10.6543 10.6988 10.6988 10.7883 10.7883 10.8187 10.8187 10.9280 10.9280 11.0312 11.0312 11.0467 11.0467 11.2152 11.2152 11.2394 11.2394 11.7361 11.7361 11.7516 11.7516 11.7759 11.7759 11.9107 11.9107 14.7209 14.7209 14.8669 14.8669 16.1340 16.1340 16.8531 16.8531 16.9154 16.9154 17.5751 17.5751 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.4243 ev ! total energy = -1406.65328064 Ry Harris-Foulkes estimate = -1406.65328064 Ry estimated scf accuracy < 2.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -920.19529797 Ry hartree contribution = 527.69053843 Ry xc contribution = -188.81391256 Ry ewald contribution = -825.33413317 Ry smearing contrib. (-TS) = -0.00047536 Ry convergence has been achieved in 18 iterations Writing output data file Co2GeO4.save init_run : 4.26s CPU 4.39s WALL ( 1 calls) electrons : 236.52s CPU 240.69s WALL ( 1 calls) Called by init_run: wfcinit : 4.04s CPU 4.12s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 206.49s CPU 210.22s WALL ( 18 calls) sum_band : 28.83s CPU 28.99s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.10s CPU 0.10s WALL ( 19 calls) newd : 0.90s CPU 0.92s WALL ( 19 calls) mix_rho : 0.13s CPU 0.14s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.67s WALL ( 703 calls) cegterg : 197.82s CPU 200.61s WALL ( 342 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.54s WALL ( 342 calls) addusdens : 0.22s CPU 0.22s WALL ( 18 calls) Called by *egterg: h_psi : 128.92s CPU 130.14s WALL ( 1217 calls) s_psi : 7.70s CPU 7.72s WALL ( 1217 calls) g_psi : 0.24s CPU 0.29s WALL ( 856 calls) cdiaghg : 36.76s CPU 37.19s WALL ( 1198 calls) cegterg:over : 9.81s CPU 9.80s WALL ( 856 calls) cegterg:upda : 8.00s CPU 7.98s WALL ( 856 calls) cegterg:last : 3.54s CPU 3.56s WALL ( 342 calls) cdiaghg:chol : 2.36s CPU 2.37s WALL ( 1198 calls) cdiaghg:inve : 1.75s CPU 1.77s WALL ( 1198 calls) cdiaghg:para : 3.24s CPU 3.26s WALL ( 2396 calls) Called by h_psi: h_psi:vloc : 107.99s CPU 109.11s WALL ( 1217 calls) h_psi:vnl : 20.26s CPU 20.36s WALL ( 1217 calls) add_vuspsi : 10.09s CPU 10.08s WALL ( 1217 calls) General routines calbec : 14.31s CPU 14.41s WALL ( 1559 calls) fft : 0.22s CPU 0.21s WALL ( 573 calls) ffts : 0.04s CPU 0.05s WALL ( 148 calls) fftw : 123.20s CPU 124.64s WALL ( 590492 calls) interpolate : 0.11s CPU 0.11s WALL ( 148 calls) Parallel routines fft_scatter : 40.31s CPU 40.92s WALL ( 591213 calls) PWSCF : 4m 6.44s CPU 4m13.84s WALL This run was terminated on: 17:13: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=