Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20: 9: 8 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 95 79 22 3697 2783 403 Max 97 80 23 3700 2796 407 Sum 3439 2857 793 133115 100373 14553 bravais-lattice index = 14 lattice parameter (alat) = 11.3701 a.u. unit-cell volume = 1039.3845 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 80.0000 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)= 11.370086 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 O 6.00 15.99940 O( 1.00) Mg 10.00 24.30500 Mg( 1.00) Ti 12.00 47.86700 Ti( 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: 133115 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 100373 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.56 Mb ( 730, 140) NL pseudopotentials 1.54 Mb ( 365, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3698) G-vector shells 0.01 Mb ( 773) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.24 Mb ( 730, 560) Each subspace H/S matrix 0.30 Mb ( 140, 140) Each matrix 1.18 Mb ( 276, 2, 140) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000011 0.000000 Initial potential from superposition of free atoms starting charge 115.55040, renormalised to 116.00000 Starting wfc are 84 randomized atomic wfcs + 56 random wfc total cpu time spent up to now is 4.9 secs per-process dynamical memory: 73.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 12.2 total cpu time spent up to now is 43.4 secs total energy = -973.68882296 Ry Harris-Foulkes estimate = -976.95602581 Ry estimated scf accuracy < 4.20948218 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 6.5 total cpu time spent up to now is 70.4 secs total energy = -969.73486744 Ry Harris-Foulkes estimate = -979.43259543 Ry estimated scf accuracy < 32.79952494 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-03, avg # of iterations = 4.3 total cpu time spent up to now is 90.2 secs total energy = -975.95135012 Ry Harris-Foulkes estimate = -976.29715603 Ry estimated scf accuracy < 1.09963440 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-04, avg # of iterations = 3.4 total cpu time spent up to now is 102.7 secs total energy = -975.95195002 Ry Harris-Foulkes estimate = -976.06345583 Ry estimated scf accuracy < 1.03019104 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.88E-04, avg # of iterations = 1.0 total cpu time spent up to now is 113.4 secs total energy = -975.89999977 Ry Harris-Foulkes estimate = -976.02525506 Ry estimated scf accuracy < 0.34592673 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-04, avg # of iterations = 5.2 total cpu time spent up to now is 130.4 secs total energy = -975.97653376 Ry Harris-Foulkes estimate = -975.98010184 Ry estimated scf accuracy < 0.01303174 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-05, avg # of iterations = 5.2 total cpu time spent up to now is 149.2 secs total energy = -975.97881529 Ry Harris-Foulkes estimate = -975.97914418 Ry estimated scf accuracy < 0.00068584 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-07, avg # of iterations = 6.8 total cpu time spent up to now is 173.2 secs total energy = -975.97908730 Ry Harris-Foulkes estimate = -975.97920186 Ry estimated scf accuracy < 0.00033467 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-07, avg # of iterations = 2.1 total cpu time spent up to now is 184.6 secs total energy = -975.97907658 Ry Harris-Foulkes estimate = -975.97911437 Ry estimated scf accuracy < 0.00009151 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-08, avg # of iterations = 5.0 total cpu time spent up to now is 203.1 secs total energy = -975.97911249 Ry Harris-Foulkes estimate = -975.97911710 Ry estimated scf accuracy < 0.00001385 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.6 total cpu time spent up to now is 215.0 secs total energy = -975.97911229 Ry Harris-Foulkes estimate = -975.97911364 Ry estimated scf accuracy < 0.00000289 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 5.0 total cpu time spent up to now is 234.7 secs total energy = -975.97911395 Ry Harris-Foulkes estimate = -975.97911508 Ry estimated scf accuracy < 0.00000359 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-09, avg # of iterations = 2.1 total cpu time spent up to now is 246.1 secs total energy = -975.97911353 Ry Harris-Foulkes estimate = -975.97911413 Ry estimated scf accuracy < 0.00000101 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 5.0 total cpu time spent up to now is 266.5 secs total energy = -975.97911413 Ry Harris-Foulkes estimate = -975.97911472 Ry estimated scf accuracy < 0.00000193 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 2.4 total cpu time spent up to now is 278.2 secs total energy = -975.97911398 Ry Harris-Foulkes estimate = -975.97911422 Ry estimated scf accuracy < 0.00000054 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.68E-10, avg # of iterations = 4.8 total cpu time spent up to now is 296.9 secs total energy = -975.97911427 Ry Harris-Foulkes estimate = -975.97911435 Ry estimated scf accuracy < 0.00000030 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 1.1 total cpu time spent up to now is 307.6 secs total energy = -975.97911426 Ry Harris-Foulkes estimate = -975.97911428 Ry estimated scf accuracy < 0.00000011 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-11, avg # of iterations = 3.8 total cpu time spent up to now is 322.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12507 PWs) bands (ev): -64.2378 -64.2378 -64.2376 -64.2376 -46.4146 -46.4146 -46.3490 -46.3490 -46.3490 -46.3490 -46.3490 -46.3490 -31.2029 -31.2029 -31.2015 -31.2015 -30.9156 -30.9156 -30.9156 -30.9156 -30.9141 -30.9141 -30.9141 -30.9141 -23.4299 -23.4299 -23.2066 -23.2066 -23.2066 -23.2066 -23.0096 -23.0096 -22.6903 -22.6903 -22.5586 -22.5586 -22.4991 -22.4991 -22.4991 -22.4991 -22.3545 -22.3545 -22.3545 -22.3545 -22.2714 -22.2714 -22.2714 -22.2714 -8.9899 -8.9899 -8.0875 -8.0875 -8.0867 -8.0867 -8.0867 -8.0867 -7.6761 -7.6761 -7.6083 -7.6083 -7.6083 -7.6083 -7.6075 -7.6075 3.0293 3.0293 4.0103 4.0103 4.0103 4.0103 4.0116 4.0116 4.6804 4.6804 5.3441 5.3441 5.3441 5.3441 5.6808 5.6808 5.6808 5.6808 6.1762 6.1762 6.1918 6.1918 6.1918 6.1918 6.2086 6.2086 6.2203 6.2203 6.2203 6.2203 6.6810 6.6810 6.6810 6.6810 6.7000 6.7000 7.2759 7.2759 7.3029 7.3029 7.3029 7.3029 7.8555 7.8555 7.8938 7.8938 7.8938 7.8938 11.0565 11.0565 11.0565 11.0565 11.6134 11.6134 12.3855 12.3855 12.3855 12.3855 12.4073 12.4073 13.3802 13.3802 13.3994 13.3994 13.3994 13.3994 13.4837 13.4837 13.4837 13.4837 13.4897 13.4897 13.7522 13.7522 15.1119 15.1119 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12537 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.4100 -46.4100 -46.3536 -46.3536 -46.3490 -46.3490 -46.3490 -46.3490 -31.2029 -31.2029 -31.2016 -31.2016 -30.9158 -30.9158 -30.9156 -30.9156 -30.9143 -30.9143 -30.9141 -30.9141 -23.4029 -23.4029 -23.2027 -23.2027 -23.1995 -23.1995 -23.0224 -23.0224 -22.6817 -22.6817 -22.5625 -22.5625 -22.5045 -22.5045 -22.4858 -22.4858 -22.3779 -22.3779 -22.3562 -22.3562 -22.2882 -22.2882 -22.2742 -22.2742 -8.8853 -8.8853 -8.1021 -8.1021 -8.0531 -8.0531 -8.0512 -8.0512 -7.7681 -7.7681 -7.6441 -7.6441 -7.6423 -7.6423 -7.6246 -7.6246 3.2476 3.2476 4.1863 4.1863 4.1870 4.1870 4.2314 4.2314 4.7159 4.7159 5.2483 5.2483 5.2500 5.2500 5.6165 5.6165 5.6174 5.6174 6.0045 6.0045 6.1001 6.1001 6.1063 6.1063 6.1276 6.1276 6.2829 6.2829 6.2916 6.2916 6.5007 6.5007 6.7077 6.7077 6.7236 6.7236 7.1709 7.1709 7.1921 7.1921 7.3883 7.3883 7.4132 7.4132 7.8144 7.8144 7.8400 7.8400 11.2976 11.2976 11.2985 11.2985 11.7577 11.7577 12.4014 12.4014 12.4351 12.4351 12.4510 12.4510 13.2595 13.2595 13.2688 13.2688 13.2789 13.2789 13.4206 13.4206 13.4308 13.4308 13.4847 13.4847 14.2332 14.2332 15.0311 15.0314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12563 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.4004 -46.4004 -46.3633 -46.3633 -46.3490 -46.3490 -46.3490 -46.3490 -31.2027 -31.2027 -31.2018 -31.2018 -30.9159 -30.9159 -30.9152 -30.9152 -30.9147 -30.9147 -30.9140 -30.9140 -23.3540 -23.3540 -23.1964 -23.1964 -23.1807 -23.1807 -23.0565 -23.0565 -22.6632 -22.6632 -22.5597 -22.5597 -22.5250 -22.5250 -22.4554 -22.4554 -22.4178 -22.4178 -22.3651 -22.3651 -22.3180 -22.3180 -22.2779 -22.2779 -8.6391 -8.6391 -8.1351 -8.1351 -8.0263 -8.0263 -7.9800 -7.9800 -7.9742 -7.9742 -7.7217 -7.7217 -7.7153 -7.7153 -7.6106 -7.6106 3.7596 3.7596 4.5477 4.5477 4.6155 4.6155 4.6159 4.6159 4.8503 4.8503 5.1029 5.1029 5.1043 5.1043 5.4130 5.4130 5.4183 5.4183 5.7287 5.7287 6.0096 6.0096 6.0385 6.0385 6.0428 6.0428 6.1412 6.1412 6.1432 6.1432 6.2489 6.2489 6.4102 6.4102 6.7486 6.7486 6.7584 6.7584 7.1574 7.1574 7.1766 7.1766 7.5780 7.5780 7.7302 7.7302 7.7564 7.7564 11.7159 11.7159 11.7189 11.7189 11.9974 11.9974 12.4213 12.4213 12.5735 12.5735 12.5846 12.5846 12.8897 12.8897 12.8973 12.8973 13.0171 13.0171 13.3990 13.3990 13.4119 13.4119 13.4830 13.4830 14.9484 14.9484 14.9503 14.9503 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 0.8501 0.8501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12537 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.4100 -46.4100 -46.3536 -46.3536 -46.3490 -46.3490 -46.3490 -46.3490 -31.2029 -31.2029 -31.2016 -31.2016 -30.9158 -30.9158 -30.9156 -30.9156 -30.9143 -30.9143 -30.9141 -30.9141 -23.4029 -23.4029 -23.2027 -23.2027 -23.1995 -23.1995 -23.0224 -23.0224 -22.6817 -22.6817 -22.5625 -22.5625 -22.5045 -22.5045 -22.4858 -22.4858 -22.3779 -22.3779 -22.3562 -22.3562 -22.2882 -22.2882 -22.2742 -22.2742 -8.8853 -8.8853 -8.1021 -8.1021 -8.0531 -8.0531 -8.0512 -8.0512 -7.7680 -7.7680 -7.6441 -7.6441 -7.6422 -7.6422 -7.6247 -7.6247 3.2476 3.2476 4.1863 4.1863 4.1870 4.1870 4.2314 4.2314 4.7159 4.7159 5.2483 5.2483 5.2500 5.2500 5.6165 5.6165 5.6174 5.6174 6.0045 6.0045 6.1001 6.1001 6.1063 6.1063 6.1276 6.1276 6.2829 6.2829 6.2916 6.2916 6.5007 6.5007 6.7078 6.7078 6.7236 6.7236 7.1708 7.1708 7.1921 7.1921 7.3883 7.3883 7.4132 7.4132 7.8143 7.8143 7.8400 7.8400 11.2976 11.2976 11.2985 11.2985 11.7577 11.7577 12.4014 12.4014 12.4351 12.4351 12.4510 12.4510 13.2595 13.2595 13.2687 13.2687 13.2789 13.2789 13.4206 13.4206 13.4308 13.4308 13.4847 13.4847 14.2332 14.2332 15.0311 15.0313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12531 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.4083 -46.4083 -46.3553 -46.3553 -46.3490 -46.3490 -46.3490 -46.3490 -31.2028 -31.2028 -31.2016 -31.2016 -30.9156 -30.9156 -30.9156 -30.9156 -30.9142 -30.9142 -30.9142 -30.9142 -23.3925 -23.3925 -23.2100 -23.2100 -23.1897 -23.1897 -23.0271 -23.0271 -22.6781 -22.6781 -22.5661 -22.5661 -22.4974 -22.4974 -22.4892 -22.4892 -22.3765 -22.3765 -22.3657 -22.3657 -22.2855 -22.2855 -22.2830 -22.2830 -8.8513 -8.8513 -8.1071 -8.1071 -8.0406 -8.0406 -8.0406 -8.0406 -7.7402 -7.7402 -7.6816 -7.6816 -7.6583 -7.6583 -7.6574 -7.6574 3.3132 3.3132 4.1740 4.1740 4.2884 4.2884 4.2899 4.2899 4.7402 4.7402 5.1077 5.1077 5.4285 5.4285 5.4698 5.4698 5.7402 5.7402 5.8923 5.8923 5.8930 5.8930 6.2167 6.2167 6.2382 6.2382 6.2404 6.2404 6.3922 6.3922 6.5310 6.5310 6.6790 6.6790 6.6936 6.6936 6.9752 6.9752 7.2890 7.2890 7.3025 7.3025 7.3940 7.3940 7.7351 7.7351 7.7566 7.7566 11.2900 11.2900 11.4492 11.4492 11.8221 11.8221 12.2886 12.2886 12.5130 12.5130 12.5284 12.5284 13.2013 13.2013 13.2966 13.2966 13.3149 13.3149 13.3336 13.3336 13.4361 13.4361 13.4388 13.4388 14.1050 14.1050 14.8687 14.8687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12572 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3995 -46.3995 -46.3643 -46.3643 -46.3490 -46.3490 -46.3490 -46.3490 -31.2026 -31.2026 -31.2019 -31.2019 -30.9158 -30.9158 -30.9154 -30.9154 -30.9145 -30.9145 -30.9141 -30.9141 -23.3450 -23.3450 -23.2126 -23.2126 -23.1699 -23.1699 -23.0569 -23.0569 -22.6608 -22.6608 -22.5708 -22.5708 -22.5109 -22.5109 -22.4633 -22.4633 -22.4122 -22.4122 -22.3675 -22.3675 -22.3151 -22.3151 -22.2857 -22.2857 -8.6458 -8.6458 -8.1251 -8.1251 -8.0018 -8.0018 -7.9737 -7.9737 -7.9316 -7.9316 -7.7404 -7.7404 -7.7255 -7.7255 -7.6597 -7.6597 3.7261 3.7261 4.3869 4.3869 4.6352 4.6352 4.6601 4.6601 4.8135 4.8135 5.0787 5.0787 5.2226 5.2226 5.3673 5.3673 5.5338 5.5338 5.6784 5.6784 5.9214 5.9214 6.1113 6.1113 6.1751 6.1751 6.2648 6.2648 6.2764 6.2764 6.4748 6.4748 6.5346 6.5346 6.6244 6.6244 6.7073 6.7073 6.9093 6.9093 7.3112 7.3112 7.3794 7.3794 7.5587 7.5587 7.6800 7.6800 11.6242 11.6242 11.8487 11.8487 12.0738 12.0738 12.2547 12.2547 12.6087 12.6087 12.6581 12.6581 12.9274 12.9274 12.9455 12.9455 13.2444 13.2444 13.3452 13.3452 13.3511 13.3511 13.4273 13.4273 14.2215 14.2215 14.5196 14.5196 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 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12548 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3945 -46.3945 -46.3692 -46.3692 -46.3490 -46.3490 -46.3490 -46.3490 -31.2025 -31.2025 -31.2019 -31.2019 -30.9158 -30.9158 -30.9150 -30.9150 -30.9148 -30.9148 -30.9140 -30.9140 -23.3243 -23.3243 -23.2109 -23.2109 -23.1609 -23.1609 -23.0755 -23.0755 -22.6546 -22.6546 -22.5574 -22.5574 -22.5329 -22.5329 -22.4457 -22.4457 -22.4282 -22.4282 -22.3624 -22.3624 -22.3360 -22.3360 -22.2855 -22.2855 -8.5046 -8.5046 -8.1474 -8.1474 -8.0602 -8.0602 -8.0088 -8.0088 -7.9342 -7.9342 -7.7634 -7.7634 -7.7482 -7.7482 -7.6473 -7.6473 4.0336 4.0336 4.4827 4.4827 4.7312 4.7312 4.8579 4.8579 4.9481 4.9481 5.0057 5.0057 5.0964 5.0964 5.3483 5.3483 5.4343 5.4343 5.6596 5.6596 5.7365 5.7365 5.9540 5.9540 6.0212 6.0212 6.2299 6.2299 6.2352 6.2352 6.3642 6.3642 6.5261 6.5261 6.6409 6.6409 6.6534 6.6534 7.0823 7.0823 7.1392 7.1392 7.4225 7.4225 7.4552 7.4552 7.6875 7.6875 11.8858 11.8858 11.9802 11.9802 12.1292 12.1292 12.3720 12.3720 12.5675 12.5675 12.5898 12.5898 12.7941 12.7941 12.9048 12.9048 13.1261 13.1261 13.3300 13.3300 13.3389 13.3389 13.4386 13.4386 14.4452 14.4452 14.5400 14.5400 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 0.9527 0.9527 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 12568 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.4033 -46.4033 -46.3604 -46.3604 -46.3490 -46.3490 -46.3490 -46.3490 -31.2027 -31.2027 -31.2018 -31.2018 -30.9158 -30.9158 -30.9154 -30.9154 -30.9145 -30.9145 -30.9141 -30.9141 -23.3654 -23.3654 -23.2057 -23.2057 -23.1825 -23.1825 -23.0441 -23.0441 -22.6688 -22.6688 -22.5653 -22.5653 -22.5124 -22.5124 -22.4682 -22.4682 -22.4048 -22.4048 -22.3594 -22.3594 -22.3097 -22.3097 -22.2804 -22.2804 -8.7289 -8.7289 -8.1023 -8.1023 -8.0312 -8.0312 -8.0013 -8.0013 -7.8889 -7.8889 -7.7256 -7.7256 -7.6932 -7.6932 -7.6225 -7.6225 3.5699 3.5699 4.4051 4.4051 4.4212 4.4212 4.5645 4.5645 4.7869 4.7869 5.0739 5.0739 5.2783 5.2783 5.3883 5.3883 5.4929 5.4929 5.8002 5.8002 6.0155 6.0155 6.0161 6.0161 6.0312 6.0312 6.3837 6.3837 6.3886 6.3886 6.4952 6.4952 6.6139 6.6139 6.6542 6.6542 6.7254 6.7254 7.1242 7.1242 7.3387 7.3387 7.3875 7.3875 7.5615 7.5615 7.7737 7.7737 11.5929 11.5929 11.6215 11.6215 11.9343 11.9343 12.4081 12.4081 12.4540 12.4540 12.5975 12.5975 12.8980 12.8980 13.1902 13.1902 13.2917 13.2917 13.3321 13.3321 13.3428 13.3428 13.4555 13.4555 14.4830 14.4830 14.9418 14.9418 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12563 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.4004 -46.4004 -46.3633 -46.3633 -46.3490 -46.3490 -46.3490 -46.3490 -31.2027 -31.2027 -31.2018 -31.2018 -30.9159 -30.9159 -30.9152 -30.9152 -30.9147 -30.9147 -30.9140 -30.9140 -23.3540 -23.3540 -23.1964 -23.1964 -23.1808 -23.1808 -23.0564 -23.0564 -22.6632 -22.6632 -22.5597 -22.5597 -22.5250 -22.5250 -22.4554 -22.4554 -22.4178 -22.4178 -22.3651 -22.3651 -22.3180 -22.3180 -22.2779 -22.2779 -8.6391 -8.6391 -8.1351 -8.1351 -8.0263 -8.0263 -7.9800 -7.9800 -7.9742 -7.9742 -7.7216 -7.7216 -7.7153 -7.7153 -7.6107 -7.6107 3.7596 3.7596 4.5477 4.5477 4.6155 4.6155 4.6159 4.6159 4.8503 4.8503 5.1029 5.1029 5.1043 5.1043 5.4130 5.4130 5.4183 5.4183 5.7287 5.7287 6.0096 6.0096 6.0385 6.0385 6.0428 6.0428 6.1412 6.1412 6.1432 6.1432 6.2489 6.2489 6.4103 6.4103 6.7486 6.7486 6.7584 6.7584 7.1574 7.1574 7.1766 7.1766 7.5781 7.5781 7.7302 7.7302 7.7564 7.7564 11.7159 11.7159 11.7189 11.7189 11.9974 11.9974 12.4213 12.4213 12.5735 12.5735 12.5846 12.5846 12.8897 12.8897 12.8973 12.8973 13.0171 13.0171 13.3990 13.3990 13.4119 13.4119 13.4830 13.4830 14.9484 14.9484 14.9503 14.9503 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 0.8502 0.8502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12572 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3995 -46.3995 -46.3643 -46.3643 -46.3490 -46.3490 -46.3490 -46.3490 -31.2026 -31.2026 -31.2019 -31.2019 -30.9158 -30.9158 -30.9154 -30.9154 -30.9145 -30.9145 -30.9141 -30.9141 -23.3450 -23.3450 -23.2126 -23.2126 -23.1699 -23.1699 -23.0569 -23.0569 -22.6607 -22.6607 -22.5708 -22.5708 -22.5109 -22.5109 -22.4633 -22.4633 -22.4122 -22.4122 -22.3675 -22.3675 -22.3151 -22.3151 -22.2857 -22.2857 -8.6458 -8.6458 -8.1252 -8.1252 -8.0018 -8.0018 -7.9737 -7.9737 -7.9315 -7.9315 -7.7404 -7.7404 -7.7255 -7.7255 -7.6597 -7.6597 3.7262 3.7262 4.3869 4.3869 4.6352 4.6352 4.6601 4.6601 4.8135 4.8135 5.0787 5.0787 5.2226 5.2226 5.3673 5.3673 5.5338 5.5338 5.6784 5.6784 5.9213 5.9213 6.1113 6.1113 6.1751 6.1751 6.2648 6.2648 6.2764 6.2764 6.4747 6.4747 6.5346 6.5346 6.6244 6.6244 6.7074 6.7074 6.9093 6.9093 7.3112 7.3112 7.3794 7.3794 7.5587 7.5587 7.6800 7.6800 11.6242 11.6242 11.8487 11.8487 12.0738 12.0738 12.2547 12.2547 12.6087 12.6087 12.6581 12.6581 12.9274 12.9274 12.9455 12.9455 13.2444 13.2444 13.3452 13.3452 13.3511 13.3511 13.4273 13.4273 14.2215 14.2215 14.5196 14.5196 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 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12575 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3920 -46.3920 -46.3718 -46.3718 -46.3490 -46.3490 -46.3490 -46.3490 -31.2025 -31.2025 -31.2020 -31.2020 -30.9156 -30.9156 -30.9156 -30.9156 -30.9143 -30.9143 -30.9143 -30.9143 -23.3057 -23.3057 -23.2346 -23.2346 -23.1449 -23.1449 -23.0809 -23.0809 -22.6409 -22.6409 -22.5944 -22.5944 -22.4866 -22.4866 -22.4729 -22.4729 -22.4102 -22.4102 -22.3935 -22.3935 -22.3070 -22.3070 -22.3040 -22.3040 -8.5138 -8.5138 -8.2008 -8.2008 -7.9241 -7.9241 -7.9234 -7.9234 -7.8699 -7.8699 -7.8252 -7.8252 -7.7801 -7.7801 -7.7788 -7.7788 3.9309 3.9309 4.2790 4.2790 4.8017 4.8017 4.8035 4.8035 4.8086 4.8086 4.9907 4.9907 5.3173 5.3173 5.6769 5.6769 5.7093 5.7093 5.7097 5.7097 5.8415 5.8415 6.1043 6.1043 6.1818 6.1818 6.1925 6.1925 6.2041 6.2041 6.4133 6.4133 6.5046 6.5046 6.5053 6.5053 6.5389 6.5389 6.7104 6.7104 7.1199 7.1199 7.1249 7.1249 7.6232 7.6232 7.6300 7.6300 11.6703 11.6703 12.0245 12.0245 12.2204 12.2204 12.3681 12.3681 12.7504 12.7504 12.7609 12.7609 12.8546 12.8546 12.8996 12.8996 13.1589 13.1589 13.1719 13.1719 13.4009 13.4009 13.4026 13.4026 13.7668 13.7668 13.9686 13.9686 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 0.4357 0.4357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12568 PWs) bands (ev): -64.2377 -64.2377 -64.2377 -64.2377 -46.3850 -46.3850 -46.3788 -46.3788 -46.3490 -46.3490 -46.3490 -46.3490 -31.2023 -31.2023 -31.2022 -31.2022 -30.9158 -30.9158 -30.9152 -30.9152 -30.9146 -30.9146 -30.9141 -30.9141 -23.2830 -23.2830 -23.2424 -23.2424 -23.1321 -23.1321 -23.1010 -23.1010 -22.6397 -22.6397 -22.5835 -22.5835 -22.5118 -22.5118 -22.4517 -22.4517 -22.4246 -22.4246 -22.3797 -22.3797 -22.3321 -22.3321 -22.2965 -22.2965 -8.3474 -8.3474 -8.2731 -8.2731 -8.0029 -8.0029 -7.9793 -7.9793 -7.8666 -7.8666 -7.8349 -7.8349 -7.7701 -7.7701 -7.7482 -7.7482 4.2560 4.2560 4.3092 4.3092 4.6226 4.6226 4.8692 4.8692 4.9060 4.9060 5.1184 5.1184 5.4024 5.4024 5.5444 5.5444 5.5780 5.5780 5.6007 5.6007 5.8039 5.8039 6.0075 6.0075 6.0534 6.0534 6.1061 6.1061 6.1342 6.1342 6.3620 6.3620 6.5161 6.5161 6.5548 6.5548 6.7682 6.7682 6.8025 6.8025 6.9796 6.9796 7.2182 7.2182 7.3759 7.3759 7.6346 7.6346 11.9081 11.9081 12.0199 12.0199 12.4201 12.4201 12.4628 12.4628 12.5600 12.5600 12.6101 12.6101 12.8613 12.8613 12.8749 12.8749 13.1784 13.1784 13.2005 13.2005 13.3323 13.3323 13.4042 13.4042 13.9299 13.9299 13.9466 13.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5212 0.5212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12548 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3945 -46.3945 -46.3692 -46.3692 -46.3490 -46.3490 -46.3490 -46.3490 -31.2025 -31.2025 -31.2019 -31.2019 -30.9158 -30.9158 -30.9150 -30.9150 -30.9148 -30.9148 -30.9140 -30.9140 -23.3243 -23.3243 -23.2109 -23.2109 -23.1609 -23.1609 -23.0755 -23.0755 -22.6546 -22.6546 -22.5574 -22.5574 -22.5329 -22.5329 -22.4457 -22.4457 -22.4282 -22.4282 -22.3624 -22.3624 -22.3360 -22.3360 -22.2855 -22.2855 -8.5046 -8.5046 -8.1474 -8.1474 -8.0602 -8.0602 -8.0088 -8.0088 -7.9342 -7.9342 -7.7634 -7.7634 -7.7482 -7.7482 -7.6473 -7.6473 4.0336 4.0336 4.4827 4.4827 4.7312 4.7312 4.8579 4.8579 4.9480 4.9480 5.0058 5.0058 5.0964 5.0964 5.3483 5.3483 5.4343 5.4343 5.6595 5.6595 5.7365 5.7365 5.9540 5.9540 6.0212 6.0212 6.2299 6.2299 6.2352 6.2352 6.3642 6.3642 6.5261 6.5261 6.6409 6.6409 6.6534 6.6534 7.0823 7.0823 7.1392 7.1392 7.4225 7.4225 7.4552 7.4552 7.6875 7.6875 11.8858 11.8858 11.9802 11.9802 12.1292 12.1292 12.3720 12.3720 12.5675 12.5675 12.5898 12.5898 12.7941 12.7941 12.9048 12.9048 13.1261 13.1261 13.3300 13.3300 13.3389 13.3389 13.4386 13.4386 14.4452 14.4452 14.5400 14.5400 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 0.9527 0.9527 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 12572 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3995 -46.3995 -46.3643 -46.3643 -46.3490 -46.3490 -46.3490 -46.3490 -31.2026 -31.2026 -31.2019 -31.2019 -30.9158 -30.9158 -30.9154 -30.9154 -30.9145 -30.9145 -30.9141 -30.9141 -23.3450 -23.3450 -23.2126 -23.2126 -23.1699 -23.1699 -23.0569 -23.0569 -22.6607 -22.6607 -22.5708 -22.5708 -22.5109 -22.5109 -22.4633 -22.4633 -22.4122 -22.4122 -22.3675 -22.3675 -22.3151 -22.3151 -22.2857 -22.2857 -8.6458 -8.6458 -8.1251 -8.1251 -8.0018 -8.0018 -7.9737 -7.9737 -7.9316 -7.9316 -7.7404 -7.7404 -7.7255 -7.7255 -7.6597 -7.6597 3.7262 3.7262 4.3869 4.3869 4.6352 4.6352 4.6601 4.6601 4.8135 4.8135 5.0787 5.0787 5.2226 5.2226 5.3673 5.3673 5.5338 5.5338 5.6784 5.6784 5.9214 5.9214 6.1113 6.1113 6.1751 6.1751 6.2648 6.2648 6.2764 6.2764 6.4747 6.4747 6.5346 6.5346 6.6244 6.6244 6.7073 6.7073 6.9093 6.9093 7.3112 7.3112 7.3794 7.3794 7.5587 7.5587 7.6799 7.6799 11.6242 11.6242 11.8487 11.8487 12.0738 12.0738 12.2547 12.2547 12.6087 12.6087 12.6581 12.6581 12.9274 12.9274 12.9455 12.9455 13.2444 13.2444 13.3452 13.3452 13.3511 13.3511 13.4273 13.4273 14.2215 14.2215 14.5196 14.5196 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 0.0203 0.0203 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12568 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.4033 -46.4033 -46.3604 -46.3604 -46.3490 -46.3490 -46.3490 -46.3490 -31.2027 -31.2027 -31.2018 -31.2018 -30.9158 -30.9158 -30.9154 -30.9154 -30.9145 -30.9145 -30.9141 -30.9141 -23.3654 -23.3654 -23.2057 -23.2057 -23.1825 -23.1825 -23.0441 -23.0441 -22.6688 -22.6688 -22.5653 -22.5653 -22.5124 -22.5124 -22.4682 -22.4682 -22.4048 -22.4048 -22.3594 -22.3594 -22.3097 -22.3097 -22.2804 -22.2804 -8.7289 -8.7289 -8.1023 -8.1023 -8.0312 -8.0312 -8.0012 -8.0012 -7.8889 -7.8889 -7.7256 -7.7256 -7.6932 -7.6932 -7.6226 -7.6226 3.5699 3.5699 4.4051 4.4051 4.4211 4.4211 4.5645 4.5645 4.7869 4.7869 5.0739 5.0739 5.2783 5.2783 5.3883 5.3883 5.4929 5.4929 5.8002 5.8002 6.0154 6.0154 6.0161 6.0161 6.0312 6.0312 6.3837 6.3837 6.3886 6.3886 6.4952 6.4952 6.6139 6.6139 6.6542 6.6542 6.7254 6.7254 7.1242 7.1242 7.3387 7.3387 7.3875 7.3875 7.5615 7.5615 7.7736 7.7736 11.5929 11.5929 11.6215 11.6215 11.9343 11.9343 12.4081 12.4081 12.4540 12.4540 12.5975 12.5975 12.8980 12.8980 13.1902 13.1902 13.2917 13.2917 13.3321 13.3321 13.3428 13.3428 13.4555 13.4555 14.4830 14.4830 14.9418 14.9418 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12532 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3901 -46.3901 -46.3737 -46.3737 -46.3490 -46.3490 -46.3490 -46.3490 -31.2024 -31.2024 -31.2020 -31.2020 -30.9158 -30.9158 -30.9151 -30.9151 -30.9147 -30.9147 -30.9140 -30.9140 -23.3016 -23.3016 -23.2280 -23.2280 -23.1470 -23.1470 -23.0871 -23.0871 -22.6480 -22.6480 -22.5686 -22.5686 -22.5241 -22.5241 -22.4472 -22.4472 -22.4278 -22.4278 -22.3652 -22.3652 -22.3393 -22.3393 -22.2925 -22.2925 -8.4399 -8.4399 -8.1677 -8.1677 -8.0276 -8.0276 -8.0232 -8.0232 -7.9075 -7.9075 -7.7945 -7.7945 -7.7622 -7.7622 -7.6966 -7.6966 4.1339 4.1339 4.4613 4.4613 4.6394 4.6394 4.8020 4.8020 4.9996 4.9996 5.0763 5.0763 5.2040 5.2040 5.4199 5.4199 5.4484 5.4484 5.7174 5.7174 5.7253 5.7253 5.9995 5.9995 6.0283 6.0283 6.1581 6.1581 6.2578 6.2578 6.4076 6.4076 6.5822 6.5822 6.5955 6.5955 6.7804 6.7804 6.7847 6.7847 7.1417 7.1417 7.3132 7.3132 7.4441 7.4441 7.4681 7.4681 11.9342 11.9342 12.1094 12.1094 12.2164 12.2164 12.3482 12.3482 12.4678 12.4678 12.7252 12.7252 12.8302 12.8302 12.9060 12.9060 13.1913 13.1913 13.2717 13.2717 13.3373 13.3373 13.3798 13.3798 14.0959 14.0959 14.1980 14.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12548 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3945 -46.3945 -46.3693 -46.3693 -46.3490 -46.3490 -46.3490 -46.3490 -31.2025 -31.2025 -31.2019 -31.2019 -30.9158 -30.9158 -30.9150 -30.9150 -30.9148 -30.9148 -30.9140 -30.9140 -23.3243 -23.3243 -23.2109 -23.2109 -23.1609 -23.1609 -23.0755 -23.0755 -22.6546 -22.6546 -22.5574 -22.5574 -22.5329 -22.5329 -22.4457 -22.4457 -22.4282 -22.4282 -22.3624 -22.3624 -22.3360 -22.3360 -22.2855 -22.2855 -8.5046 -8.5046 -8.1473 -8.1473 -8.0602 -8.0602 -8.0088 -8.0088 -7.9342 -7.9342 -7.7633 -7.7633 -7.7482 -7.7482 -7.6473 -7.6473 4.0336 4.0336 4.4827 4.4827 4.7312 4.7312 4.8579 4.8579 4.9480 4.9480 5.0058 5.0058 5.0964 5.0964 5.3483 5.3483 5.4343 5.4343 5.6596 5.6596 5.7365 5.7365 5.9540 5.9540 6.0212 6.0212 6.2299 6.2299 6.2352 6.2352 6.3642 6.3642 6.5261 6.5261 6.6409 6.6409 6.6534 6.6534 7.0823 7.0823 7.1392 7.1392 7.4225 7.4225 7.4552 7.4552 7.6875 7.6875 11.8858 11.8858 11.9802 11.9802 12.1292 12.1292 12.3720 12.3720 12.5675 12.5675 12.5898 12.5898 12.7941 12.7941 12.9048 12.9048 13.1261 13.1261 13.3300 13.3300 13.3389 13.3389 13.4386 13.4386 14.4452 14.4452 14.5400 14.5400 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 0.9527 0.9527 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 12532 PWs) bands (ev): -64.2377 -64.2377 -64.2376 -64.2376 -46.3901 -46.3901 -46.3737 -46.3737 -46.3490 -46.3490 -46.3490 -46.3490 -31.2024 -31.2024 -31.2020 -31.2020 -30.9158 -30.9158 -30.9151 -30.9151 -30.9147 -30.9147 -30.9140 -30.9140 -23.3016 -23.3016 -23.2280 -23.2280 -23.1470 -23.1470 -23.0871 -23.0871 -22.6480 -22.6480 -22.5686 -22.5686 -22.5241 -22.5241 -22.4472 -22.4472 -22.4278 -22.4278 -22.3652 -22.3652 -22.3393 -22.3393 -22.2925 -22.2925 -8.4399 -8.4399 -8.1677 -8.1677 -8.0276 -8.0276 -8.0232 -8.0232 -7.9075 -7.9075 -7.7945 -7.7945 -7.7622 -7.7622 -7.6966 -7.6966 4.1339 4.1339 4.4613 4.4613 4.6394 4.6394 4.8020 4.8020 4.9995 4.9995 5.0763 5.0763 5.2040 5.2040 5.4199 5.4199 5.4484 5.4484 5.7175 5.7175 5.7252 5.7252 5.9995 5.9995 6.0283 6.0283 6.1581 6.1581 6.2578 6.2578 6.4076 6.4076 6.5822 6.5822 6.5954 6.5954 6.7804 6.7804 6.7847 6.7847 7.1417 7.1417 7.3132 7.3132 7.4441 7.4441 7.4681 7.4681 11.9342 11.9342 12.1094 12.1094 12.2164 12.2164 12.3482 12.3482 12.4678 12.4678 12.7252 12.7252 12.8302 12.8302 12.9060 12.9060 13.1913 13.1913 13.2717 13.2717 13.3373 13.3373 13.3798 13.3798 14.0959 14.0959 14.1980 14.1980 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12568 PWs) bands (ev): -64.2377 -64.2377 -64.2377 -64.2377 -46.3850 -46.3850 -46.3788 -46.3788 -46.3490 -46.3490 -46.3490 -46.3490 -31.2023 -31.2023 -31.2022 -31.2022 -30.9158 -30.9158 -30.9152 -30.9152 -30.9146 -30.9146 -30.9141 -30.9141 -23.2830 -23.2830 -23.2424 -23.2424 -23.1321 -23.1321 -23.1010 -23.1010 -22.6397 -22.6397 -22.5835 -22.5835 -22.5118 -22.5118 -22.4517 -22.4517 -22.4246 -22.4246 -22.3797 -22.3797 -22.3321 -22.3321 -22.2965 -22.2965 -8.3474 -8.3474 -8.2731 -8.2731 -8.0029 -8.0029 -7.9793 -7.9793 -7.8665 -7.8665 -7.8349 -7.8349 -7.7701 -7.7701 -7.7482 -7.7482 4.2560 4.2560 4.3092 4.3092 4.6226 4.6226 4.8692 4.8692 4.9060 4.9060 5.1184 5.1184 5.4024 5.4024 5.5444 5.5444 5.5780 5.5780 5.6007 5.6007 5.8039 5.8039 6.0075 6.0075 6.0534 6.0534 6.1061 6.1061 6.1342 6.1342 6.3620 6.3620 6.5161 6.5161 6.5548 6.5548 6.7682 6.7682 6.8025 6.8025 6.9796 6.9796 7.2183 7.2183 7.3759 7.3759 7.6346 7.6346 11.9081 11.9081 12.0199 12.0199 12.4201 12.4201 12.4628 12.4628 12.5600 12.5600 12.6101 12.6101 12.8613 12.8613 12.8749 12.8749 13.1784 13.1784 13.2005 13.2005 13.3323 13.3323 13.4042 13.4042 13.9299 13.9299 13.9466 13.9466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.5212 0.5212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.0210 ev ! total energy = -975.97911429 Ry Harris-Foulkes estimate = -975.97911429 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -443.05178396 Ry hartree contribution = 269.57204757 Ry xc contribution = -153.00346037 Ry ewald contribution = -649.49554015 Ry smearing contrib. (-TS) = -0.00037739 Ry convergence has been achieved in 18 iterations Writing output data file MgTi2O4.save init_run : 4.04s CPU 4.15s WALL ( 1 calls) electrons : 311.13s CPU 318.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 3.87s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 278.96s CPU 285.60s WALL ( 18 calls) sum_band : 30.84s CPU 31.07s WALL ( 18 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 19 calls) v_h : 0.01s CPU 0.01s WALL ( 19 calls) v_xc : 0.12s CPU 0.12s WALL ( 19 calls) newd : 0.99s CPU 1.00s WALL ( 19 calls) mix_rho : 0.15s CPU 0.16s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.71s CPU 0.72s WALL ( 703 calls) cegterg : 270.70s CPU 276.97s WALL ( 342 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.55s WALL ( 342 calls) addusdens : 0.30s CPU 0.31s WALL ( 18 calls) Called by *egterg: h_psi : 158.04s CPU 159.40s WALL ( 1850 calls) s_psi : 8.72s CPU 8.69s WALL ( 1850 calls) g_psi : 0.39s CPU 0.40s WALL ( 1489 calls) cdiaghg : 66.94s CPU 67.93s WALL ( 1831 calls) cegterg:over : 14.18s CPU 14.17s WALL ( 1489 calls) cegterg:upda : 13.70s CPU 13.64s WALL ( 1489 calls) cegterg:last : 5.25s CPU 5.19s WALL ( 368 calls) cdiaghg:chol : 4.22s CPU 4.31s WALL ( 1831 calls) cdiaghg:inve : 3.30s CPU 3.35s WALL ( 1831 calls) cdiaghg:para : 5.83s CPU 6.01s WALL ( 3662 calls) Called by h_psi: h_psi:vloc : 133.22s CPU 134.28s WALL ( 1850 calls) h_psi:vnl : 24.00s CPU 24.25s WALL ( 1850 calls) add_vuspsi : 12.32s CPU 12.35s WALL ( 1850 calls) General routines calbec : 15.78s CPU 16.00s WALL ( 2192 calls) fft : 0.25s CPU 0.25s WALL ( 573 calls) ffts : 0.06s CPU 0.06s WALL ( 148 calls) fftw : 147.44s CPU 148.96s WALL ( 642520 calls) interpolate : 0.14s CPU 0.13s WALL ( 148 calls) Parallel routines fft_scatter : 44.94s CPU 45.51s WALL ( 643241 calls) PWSCF : 5m20.58s CPU 5m29.32s WALL This run was terminated on: 20:14:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=