Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:55:57 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 44 27 8 1984 939 154 Max 45 28 10 1989 959 157 Sum 1605 975 299 71503 34243 5559 bravais-lattice index = 14 lattice parameter (alat) = 5.5658 a.u. unit-cell volume = 558.0252 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.565810 celldm(2)= 1.681866 celldm(3)= 1.924320 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.681866 0.000000 ) a(3) = ( 0.000000 0.000000 1.924320 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.594578 -0.000000 ) b(3) = ( 0.000000 0.000000 0.519664 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Mg 10.00 24.30500 Mg( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8409330 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9621601 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8409330 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9621601 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8409330 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9621601 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8409330 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9621601 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.1299160), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.2598320), wk = 0.0062500 k( 4) = ( 0.0000000 0.1189155 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.1189155 0.1299160), wk = 0.0250000 k( 6) = ( 0.0000000 0.1189155 -0.2598320), wk = 0.0125000 k( 7) = ( 0.0000000 0.2378311 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.2378311 0.1299160), wk = 0.0250000 k( 9) = ( 0.0000000 0.2378311 -0.2598320), wk = 0.0125000 k( 10) = ( 0.1250000 -0.0000000 -0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 -0.0000000 0.1299160), wk = 0.0250000 k( 12) = ( 0.1250000 -0.0000000 -0.2598320), wk = 0.0125000 k( 13) = ( 0.1250000 0.1189155 -0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.1189155 0.1299160), wk = 0.0500000 k( 15) = ( 0.1250000 0.1189155 -0.2598320), wk = 0.0250000 k( 16) = ( 0.1250000 0.2378311 -0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.2378311 0.1299160), wk = 0.0500000 k( 18) = ( 0.1250000 0.2378311 -0.2598320), wk = 0.0250000 k( 19) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 -0.0000000 0.1299160), wk = 0.0250000 k( 21) = ( 0.2500000 -0.0000000 -0.2598320), wk = 0.0125000 k( 22) = ( 0.2500000 0.1189155 -0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.1189155 0.1299160), wk = 0.0500000 k( 24) = ( 0.2500000 0.1189155 -0.2598320), wk = 0.0250000 k( 25) = ( 0.2500000 0.2378311 -0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.2378311 0.1299160), wk = 0.0500000 k( 27) = ( 0.2500000 0.2378311 -0.2598320), wk = 0.0250000 k( 28) = ( 0.3750000 -0.0000000 -0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 -0.0000000 0.1299160), wk = 0.0250000 k( 30) = ( 0.3750000 -0.0000000 -0.2598320), wk = 0.0125000 k( 31) = ( 0.3750000 0.1189155 -0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.1189155 0.1299160), wk = 0.0500000 k( 33) = ( 0.3750000 0.1189155 -0.2598320), wk = 0.0250000 k( 34) = ( 0.3750000 0.2378311 -0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.2378311 0.1299160), wk = 0.0500000 k( 36) = ( 0.3750000 0.2378311 -0.2598320), wk = 0.0250000 k( 37) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 0.0000000 0.1299160), wk = 0.0125000 k( 39) = ( -0.5000000 0.0000000 -0.2598320), wk = 0.0062500 k( 40) = ( -0.5000000 0.1189155 0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.1189155 0.1299160), wk = 0.0250000 k( 42) = ( -0.5000000 0.1189155 -0.2598320), wk = 0.0125000 k( 43) = ( -0.5000000 0.2378311 0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.2378311 0.1299160), wk = 0.0250000 k( 45) = ( -0.5000000 0.2378311 -0.2598320), wk = 0.0125000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0062500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0125000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0125000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0250000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0125000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0125000 k( 8) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0250000 k( 9) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0125000 k( 10) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0125000 k( 11) = ( 0.1250000 0.0000000 0.2500000), wk = 0.0250000 k( 12) = ( 0.1250000 0.0000000 -0.5000000), wk = 0.0125000 k( 13) = ( 0.1250000 0.2000000 0.0000000), wk = 0.0250000 k( 14) = ( 0.1250000 0.2000000 0.2500000), wk = 0.0500000 k( 15) = ( 0.1250000 0.2000000 -0.5000000), wk = 0.0250000 k( 16) = ( 0.1250000 0.4000000 0.0000000), wk = 0.0250000 k( 17) = ( 0.1250000 0.4000000 0.2500000), wk = 0.0500000 k( 18) = ( 0.1250000 0.4000000 -0.5000000), wk = 0.0250000 k( 19) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0125000 k( 20) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0250000 k( 21) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0125000 k( 22) = ( 0.2500000 0.2000000 0.0000000), wk = 0.0250000 k( 23) = ( 0.2500000 0.2000000 0.2500000), wk = 0.0500000 k( 24) = ( 0.2500000 0.2000000 -0.5000000), wk = 0.0250000 k( 25) = ( 0.2500000 0.4000000 0.0000000), wk = 0.0250000 k( 26) = ( 0.2500000 0.4000000 0.2500000), wk = 0.0500000 k( 27) = ( 0.2500000 0.4000000 -0.5000000), wk = 0.0250000 k( 28) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0125000 k( 29) = ( 0.3750000 0.0000000 0.2500000), wk = 0.0250000 k( 30) = ( 0.3750000 0.0000000 -0.5000000), wk = 0.0125000 k( 31) = ( 0.3750000 0.2000000 0.0000000), wk = 0.0250000 k( 32) = ( 0.3750000 0.2000000 0.2500000), wk = 0.0500000 k( 33) = ( 0.3750000 0.2000000 -0.5000000), wk = 0.0250000 k( 34) = ( 0.3750000 0.4000000 0.0000000), wk = 0.0250000 k( 35) = ( 0.3750000 0.4000000 0.2500000), wk = 0.0500000 k( 36) = ( 0.3750000 0.4000000 -0.5000000), wk = 0.0250000 k( 37) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0062500 k( 38) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0125000 k( 39) = ( -0.5000000 -0.0000000 -0.5000000), wk = 0.0062500 k( 40) = ( -0.5000000 0.2000000 -0.0000000), wk = 0.0125000 k( 41) = ( -0.5000000 0.2000000 0.2500000), wk = 0.0250000 k( 42) = ( -0.5000000 0.2000000 -0.5000000), wk = 0.0125000 k( 43) = ( -0.5000000 0.4000000 -0.0000000), wk = 0.0125000 k( 44) = ( -0.5000000 0.4000000 0.2500000), wk = 0.0250000 k( 45) = ( -0.5000000 0.4000000 -0.5000000), wk = 0.0125000 Dense grid: 71503 G-vectors FFT dimensions: ( 36, 60, 72) Smooth grid: 34243 G-vectors FFT dimensions: ( 27, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 248, 58) NL pseudopotentials 0.14 Mb ( 124, 72) Each V/rho on FFT grid 0.07 Mb ( 4320) Each G-vector array 0.02 Mb ( 1987) G-vector shells 0.01 Mb ( 1016) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 248, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.13 Mb ( 72, 2, 58) Arrays for rho mixing 0.53 Mb ( 4320, 8) Check: negative/imaginary core charge= -0.000024 0.000000 Initial potential from superposition of free atoms starting charge 47.99623, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 1.7 secs per-process dynamical memory: 18.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 6.8 secs total energy = -516.18318464 Ry Harris-Foulkes estimate = -516.39594375 Ry estimated scf accuracy < 0.48785806 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -516.21848064 Ry Harris-Foulkes estimate = -516.22111940 Ry estimated scf accuracy < 0.00786047 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-05, avg # of iterations = 3.8 total cpu time spent up to now is 15.3 secs total energy = -516.21994324 Ry Harris-Foulkes estimate = -516.21995099 Ry estimated scf accuracy < 0.00018522 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-07, avg # of iterations = 2.4 total cpu time spent up to now is 19.1 secs total energy = -516.21999097 Ry Harris-Foulkes estimate = -516.21998379 Ry estimated scf accuracy < 0.00001537 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-08, avg # of iterations = 2.2 total cpu time spent up to now is 22.9 secs total energy = -516.21999399 Ry Harris-Foulkes estimate = -516.21999327 Ry estimated scf accuracy < 0.00000065 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.9 total cpu time spent up to now is 27.0 secs total energy = -516.21999416 Ry Harris-Foulkes estimate = -516.21999416 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-11, avg # of iterations = 2.9 total cpu time spent up to now is 31.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4293 PWs) bands (ev): -68.3089 -68.3089 -68.3043 -68.3043 -68.3033 -68.3033 -68.3028 -68.3028 -35.2556 -35.2556 -35.2531 -35.2531 -35.2487 -35.2487 -35.2276 -35.2276 -34.9835 -34.9835 -34.9751 -34.9751 -34.9731 -34.9731 -34.9543 -34.9543 -34.9476 -34.9476 -34.9422 -34.9422 -34.9421 -34.9421 -34.9347 -34.9347 -3.7817 -3.7817 0.2402 0.2402 0.4153 0.4153 1.0590 1.0590 2.4944 2.4944 4.1769 4.1769 5.0106 5.0106 5.4190 5.4190 9.5537 9.5537 13.1999 13.1999 13.7083 13.7083 14.1180 14.1180 14.9042 14.9042 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 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 0.1299 ( 4266 PWs) bands (ev): -68.3084 -68.3084 -68.3053 -68.3053 -68.3028 -68.3028 -68.3027 -68.3027 -35.2557 -35.2557 -35.2548 -35.2548 -35.2439 -35.2439 -35.2300 -35.2300 -34.9832 -34.9832 -34.9793 -34.9793 -34.9655 -34.9655 -34.9530 -34.9530 -34.9482 -34.9482 -34.9439 -34.9439 -34.9428 -34.9428 -34.9368 -34.9368 -3.5057 -3.5057 -1.3787 -1.3787 1.2349 1.2349 2.1958 2.1958 2.6216 2.6216 3.1216 3.1216 5.2214 5.2214 5.9378 5.9378 9.9966 9.9966 11.3385 11.3385 13.8071 13.8071 14.2505 14.2505 15.1392 15.1392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2598 ( 4294 PWs) bands (ev): -68.3070 -68.3070 -68.3070 -68.3070 -68.3027 -68.3027 -68.3027 -68.3027 -35.2558 -35.2558 -35.2558 -35.2558 -35.2364 -35.2364 -35.2364 -35.2364 -34.9820 -34.9820 -34.9820 -34.9820 -34.9556 -34.9556 -34.9556 -34.9556 -34.9485 -34.9485 -34.9485 -34.9485 -34.9406 -34.9406 -34.9406 -34.9406 -2.6906 -2.6906 -2.6906 -2.6906 1.9287 1.9287 1.9287 1.9287 2.9744 2.9744 2.9744 2.9744 5.7022 5.7022 5.7022 5.7022 10.5047 10.5047 10.5047 10.5047 13.5519 13.5519 13.5520 13.5520 15.8439 15.8439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1189-0.0000 ( 4263 PWs) bands (ev): -68.3084 -68.3084 -68.3044 -68.3044 -68.3033 -68.3033 -68.3032 -68.3032 -35.2536 -35.2536 -35.2530 -35.2530 -35.2485 -35.2485 -35.2299 -35.2299 -34.9810 -34.9810 -34.9763 -34.9763 -34.9728 -34.9728 -34.9521 -34.9521 -34.9488 -34.9488 -34.9441 -34.9441 -34.9413 -34.9413 -34.9354 -34.9354 -3.5502 -3.5502 -0.2922 -0.2922 0.4810 0.4810 0.5787 0.5787 3.5756 3.5756 3.8044 3.8044 4.0796 4.0796 6.5423 6.5423 10.4538 10.4538 13.1674 13.1674 13.7261 13.7261 14.3270 14.3270 15.1005 15.1005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1189 0.1299 ( 4280 PWs) bands (ev): -68.3079 -68.3079 -68.3052 -68.3052 -68.3032 -68.3032 -68.3030 -68.3030 -35.2545 -35.2545 -35.2532 -35.2532 -35.2448 -35.2448 -35.2322 -35.2322 -34.9810 -34.9810 -34.9784 -34.9784 -34.9673 -34.9673 -34.9517 -34.9517 -34.9503 -34.9503 -34.9435 -34.9435 -34.9432 -34.9432 -34.9372 -34.9372 -3.2760 -3.2760 -1.1694 -1.1694 -0.0172 -0.0172 1.5822 1.5822 3.0839 3.0839 4.1586 4.1586 5.1276 5.1276 6.3237 6.3237 10.3553 10.3553 11.5664 11.5664 14.0470 14.0470 14.1139 14.1139 15.3355 15.3355 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1189-0.2598 ( 4286 PWs) bands (ev): -68.3067 -68.3067 -68.3067 -68.3067 -68.3030 -68.3030 -68.3030 -68.3030 -35.2542 -35.2542 -35.2542 -35.2542 -35.2381 -35.2381 -35.2381 -35.2381 -34.9801 -34.9801 -34.9801 -34.9801 -34.9583 -34.9583 -34.9583 -34.9583 -34.9476 -34.9476 -34.9476 -34.9476 -34.9406 -34.9406 -34.9406 -34.9406 -2.4666 -2.4666 -2.4666 -2.4666 0.6852 0.6852 0.6852 0.6852 4.1681 4.1681 4.1681 4.1681 5.8545 5.8545 5.8545 5.8545 10.3839 10.3839 10.3839 10.3839 13.7537 13.7537 13.7537 13.7537 16.1064 16.1082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2378-0.0000 ( 4245 PWs) bands (ev): -68.3070 -68.3070 -68.3053 -68.3053 -68.3035 -68.3035 -68.3034 -68.3034 -35.2528 -35.2528 -35.2522 -35.2522 -35.2440 -35.2440 -35.2362 -35.2362 -34.9786 -34.9786 -34.9777 -34.9777 -34.9677 -34.9677 -34.9571 -34.9571 -34.9481 -34.9481 -34.9455 -34.9455 -34.9395 -34.9395 -34.9373 -34.9373 -2.8641 -2.8641 -1.7509 -1.7509 0.8802 0.8802 0.9448 0.9448 2.7542 2.7542 2.7558 2.7558 6.0243 6.0243 7.0759 7.0759 12.2488 12.2488 13.1238 13.1238 13.3377 13.3377 13.7964 13.7964 15.9042 15.9044 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2378 0.1299 ( 4260 PWs) bands (ev): -68.3066 -68.3066 -68.3053 -68.3053 -68.3038 -68.3038 -68.3035 -68.3035 -35.2523 -35.2523 -35.2504 -35.2504 -35.2444 -35.2444 -35.2380 -35.2380 -34.9778 -34.9778 -34.9757 -34.9757 -34.9676 -34.9676 -34.9591 -34.9591 -34.9474 -34.9474 -34.9445 -34.9445 -34.9412 -34.9412 -34.9388 -34.9388 -2.5954 -2.5954 -1.4955 -1.4955 -0.5294 -0.5294 0.4428 0.4428 3.5563 3.5563 4.3370 4.3370 5.9922 5.9922 6.8642 6.8642 11.3904 11.3904 12.0059 12.0059 13.1873 13.1873 13.4706 13.4706 14.8753 14.8753 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2378-0.2598 ( 4262 PWs) bands (ev): -68.3058 -68.3058 -68.3058 -68.3058 -68.3038 -68.3038 -68.3038 -68.3038 -35.2503 -35.2503 -35.2503 -35.2503 -35.2420 -35.2420 -35.2420 -35.2420 -34.9755 -34.9755 -34.9755 -34.9755 -34.9641 -34.9641 -34.9641 -34.9641 -34.9448 -34.9448 -34.9448 -34.9448 -34.9418 -34.9418 -34.9418 -34.9418 -1.8065 -1.8065 -1.8065 -1.8065 -0.7195 -0.7195 -0.7195 -0.7195 5.1475 5.1475 5.1475 5.1475 6.1135 6.1135 6.1135 6.1135 10.7371 10.7371 10.7371 10.7371 13.0352 13.0352 13.0352 13.0352 15.4980 15.4980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.0000 ( 4277 PWs) bands (ev): -68.3082 -68.3082 -68.3038 -68.3038 -68.3030 -68.3030 -68.3024 -68.3024 -35.2564 -35.2564 -35.2537 -35.2537 -35.2501 -35.2501 -35.2302 -35.2302 -34.9836 -34.9836 -34.9738 -34.9738 -34.9724 -34.9724 -34.9577 -34.9577 -34.9518 -34.9518 -34.9458 -34.9458 -34.9435 -34.9435 -34.9387 -34.9387 -3.5260 -3.5260 0.4529 0.4529 0.6347 0.6347 1.2685 1.2685 2.6627 2.6627 4.3119 4.3119 5.0893 5.0893 5.1037 5.1037 9.7897 9.7897 11.9827 11.9827 12.6049 12.6049 13.2980 13.2980 14.3366 14.3366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000 0.1299 ( 4255 PWs) bands (ev): -68.3077 -68.3077 -68.3048 -68.3048 -68.3025 -68.3025 -68.3023 -68.3023 -35.2565 -35.2565 -35.2555 -35.2555 -35.2455 -35.2455 -35.2325 -35.2325 -34.9831 -34.9831 -34.9782 -34.9782 -34.9655 -34.9655 -34.9564 -34.9564 -34.9515 -34.9515 -34.9470 -34.9470 -34.9454 -34.9454 -34.9405 -34.9405 -3.2521 -3.2521 -1.1429 -1.1429 1.4384 1.4384 2.3857 2.3857 2.7842 2.7842 3.2934 3.2934 4.9956 4.9956 5.8974 5.8974 9.8426 9.8426 11.4377 11.4377 12.7210 12.7210 12.8900 12.8900 14.8494 14.8494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250-0.0000-0.2598 ( 4268 PWs) bands (ev): -68.3064 -68.3064 -68.3064 -68.3064 -68.3023 -68.3023 -68.3023 -68.3023 -35.2565 -35.2565 -35.2564 -35.2564 -35.2385 -35.2385 -35.2384 -35.2384 -34.9821 -34.9821 -34.9807 -34.9807 -34.9577 -34.9577 -34.9566 -34.9566 -34.9525 -34.9525 -34.9497 -34.9497 -34.9455 -34.9455 -34.9431 -34.9431 -2.4433 -2.4433 -2.4432 -2.4432 2.1236 2.1236 2.1242 2.1242 3.1250 3.1250 3.1254 3.1254 5.5613 5.5613 5.5623 5.5623 10.3276 10.3276 10.3288 10.3288 13.0523 13.0523 13.0577 13.0577 14.7875 14.7884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1189-0.0000 ( 4261 PWs) bands (ev): -68.3077 -68.3077 -68.3039 -68.3039 -68.3030 -68.3030 -68.3028 -68.3028 -35.2546 -35.2546 -35.2536 -35.2536 -35.2498 -35.2498 -35.2325 -35.2325 -34.9813 -34.9813 -34.9757 -34.9757 -34.9721 -34.9721 -34.9555 -34.9555 -34.9518 -34.9518 -34.9472 -34.9472 -34.9444 -34.9444 -34.9391 -34.9391 -3.2963 -3.2963 -0.0701 -0.0701 0.6935 0.6935 0.7963 0.7963 3.7263 3.7263 3.8600 3.8600 4.1981 4.1981 6.1975 6.1975 10.6111 10.6111 12.1063 12.1063 12.3192 12.3192 13.7964 13.7964 14.5430 14.5430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1189 0.1299 ( 4274 PWs) bands (ev): -68.3073 -68.3073 -68.3047 -68.3047 -68.3028 -68.3028 -68.3026 -68.3026 -35.2553 -35.2553 -35.2541 -35.2541 -35.2464 -35.2464 -35.2346 -35.2346 -34.9811 -34.9811 -34.9777 -34.9777 -34.9674 -34.9674 -34.9549 -34.9549 -34.9526 -34.9526 -34.9472 -34.9472 -34.9460 -34.9460 -34.9406 -34.9406 -3.0241 -3.0241 -0.9361 -0.9361 0.2036 0.2036 1.7789 1.7789 3.2413 3.2413 4.2632 4.2632 5.0594 5.0594 6.1072 6.1072 10.3414 10.3414 11.4009 11.4009 12.4388 12.4388 13.9779 13.9779 14.0270 14.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1189-0.2598 ( 4282 PWs) bands (ev): -68.3061 -68.3061 -68.3061 -68.3061 -68.3026 -68.3026 -68.3026 -68.3026 -35.2551 -35.2551 -35.2550 -35.2550 -35.2401 -35.2401 -35.2400 -35.2400 -34.9804 -34.9804 -34.9791 -34.9791 -34.9602 -34.9602 -34.9589 -34.9589 -34.9514 -34.9514 -34.9499 -34.9499 -34.9447 -34.9447 -34.9432 -34.9432 -2.2212 -2.2212 -2.2211 -2.2211 0.8960 0.8960 0.8963 0.8963 4.2853 4.2853 4.2854 4.2854 5.6868 5.6868 5.6879 5.6879 10.4639 10.4639 10.4643 10.4643 12.7211 12.7211 12.7243 12.7243 14.1953 14.1955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2378-0.0000 ( 4247 PWs) bands (ev): -68.3064 -68.3064 -68.3048 -68.3048 -68.3031 -68.3031 -68.3031 -68.3031 -35.2539 -35.2539 -35.2529 -35.2529 -35.2457 -35.2457 -35.2384 -35.2384 -34.9799 -34.9799 -34.9762 -34.9762 -34.9680 -34.9680 -34.9584 -34.9584 -34.9517 -34.9517 -34.9488 -34.9488 -34.9429 -34.9429 -34.9406 -34.9406 -2.6155 -2.6155 -1.5121 -1.5121 1.0841 1.0841 1.1558 1.1558 2.8887 2.8887 2.9235 2.9235 5.9607 5.9607 6.7166 6.7166 11.6326 11.6326 12.0349 12.0349 12.5745 12.5745 13.7271 13.7271 14.8447 14.8447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2378 0.1299 ( 4263 PWs) bands (ev): -68.3061 -68.3061 -68.3048 -68.3048 -68.3034 -68.3034 -68.3031 -68.3031 -35.2533 -35.2533 -35.2514 -35.2514 -35.2460 -35.2460 -35.2400 -35.2400 -34.9786 -34.9786 -34.9753 -34.9753 -34.9679 -34.9679 -34.9603 -34.9603 -34.9508 -34.9508 -34.9478 -34.9478 -34.9444 -34.9444 -34.9420 -34.9420 -2.3491 -2.3491 -1.2593 -1.2593 -0.3025 -0.3025 0.6564 0.6564 3.6847 3.6847 4.4045 4.4045 5.9282 5.9282 6.5658 6.5658 11.2982 11.2982 11.8399 11.8399 12.2669 12.2669 13.1140 13.1140 13.5318 13.5318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2378-0.2598 ( 4262 PWs) bands (ev): -68.3053 -68.3053 -68.3053 -68.3053 -68.3034 -68.3034 -68.3034 -68.3034 -35.2515 -35.2515 -35.2514 -35.2514 -35.2438 -35.2438 -35.2438 -35.2438 -34.9763 -34.9763 -34.9755 -34.9755 -34.9652 -34.9652 -34.9643 -34.9643 -34.9485 -34.9485 -34.9477 -34.9477 -34.9453 -34.9453 -34.9445 -34.9445 -1.5671 -1.5671 -1.5671 -1.5671 -0.4907 -0.4907 -0.4905 -0.4905 5.1795 5.1795 5.1796 5.1796 5.9675 5.9675 5.9682 5.9682 10.9130 10.9130 10.9135 10.9135 12.7409 12.7409 12.7424 12.7425 13.2471 13.2475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 4284 PWs) bands (ev): -68.3065 -68.3065 -68.3025 -68.3025 -68.3025 -68.3025 -68.3014 -68.3014 -35.2586 -35.2586 -35.2552 -35.2552 -35.2538 -35.2538 -35.2374 -35.2374 -34.9843 -34.9843 -34.9733 -34.9733 -34.9707 -34.9707 -34.9646 -34.9646 -34.9615 -34.9615 -34.9538 -34.9538 -34.9516 -34.9516 -34.9430 -34.9430 -2.7694 -2.7694 1.0659 1.0659 1.2710 1.2710 1.8827 1.8827 3.0736 3.0736 3.9190 3.9190 4.6101 4.6101 5.2272 5.2272 10.4456 10.4456 10.9054 10.9054 11.0090 11.0090 11.3421 11.3421 11.9980 11.9980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.1299 ( 4284 PWs) bands (ev): -68.3061 -68.3061 -68.3036 -68.3036 -68.3017 -68.3017 -68.3014 -68.3014 -35.2587 -35.2587 -35.2574 -35.2574 -35.2496 -35.2496 -35.2393 -35.2393 -34.9837 -34.9837 -34.9766 -34.9766 -34.9681 -34.9681 -34.9633 -34.9633 -34.9597 -34.9597 -34.9550 -34.9550 -34.9521 -34.9521 -34.9444 -34.9444 -2.5018 -2.5018 -0.4513 -0.4513 2.0314 2.0314 2.9234 2.9234 3.1679 3.1679 3.7467 3.7467 4.0047 4.0047 5.5416 5.5416 9.6714 9.6714 10.5864 10.5864 11.6438 11.6438 12.5669 12.5669 12.7051 12.7051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.2598 ( 4264 PWs) bands (ev): -68.3050 -68.3050 -68.3050 -68.3050 -68.3014 -68.3014 -68.3014 -68.3014 -35.2586 -35.2586 -35.2583 -35.2583 -35.2440 -35.2440 -35.2439 -35.2439 -34.9825 -34.9825 -34.9794 -34.9794 -34.9650 -34.9650 -34.9621 -34.9621 -34.9598 -34.9598 -34.9570 -34.9570 -34.9498 -34.9498 -34.9470 -34.9470 -1.7130 -1.7130 -1.7130 -1.7130 2.6814 2.6814 2.6827 2.6827 3.4332 3.4332 3.4341 3.4341 4.8965 4.8965 4.8976 4.8976 9.8873 9.8873 9.8888 9.8888 12.3803 12.3803 12.3828 12.3829 13.2987 13.3007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1189-0.0000 ( 4273 PWs) bands (ev): -68.3060 -68.3060 -68.3026 -68.3026 -68.3024 -68.3024 -68.3018 -68.3018 -35.2572 -35.2572 -35.2553 -35.2553 -35.2535 -35.2535 -35.2393 -35.2393 -34.9827 -34.9827 -34.9762 -34.9762 -34.9708 -34.9708 -34.9634 -34.9634 -34.9588 -34.9588 -34.9555 -34.9555 -34.9510 -34.9510 -34.9442 -34.9442 -2.5451 -2.5451 0.5782 0.5782 1.3039 1.3039 1.4296 1.4296 3.6124 3.6124 4.0760 4.0760 4.4118 4.4118 5.3736 5.3736 10.3805 10.3805 10.4743 10.4743 10.9325 10.9325 12.4817 12.4817 12.5925 12.5925 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1189 0.1299 ( 4267 PWs) bands (ev): -68.3057 -68.3057 -68.3035 -68.3035 -68.3020 -68.3020 -68.3017 -68.3017 -35.2574 -35.2574 -35.2565 -35.2565 -35.2503 -35.2503 -35.2410 -35.2410 -34.9822 -34.9822 -34.9773 -34.9773 -34.9694 -34.9694 -34.9627 -34.9627 -34.9588 -34.9588 -34.9554 -34.9554 -34.9513 -34.9513 -34.9452 -34.9452 -2.2793 -2.2793 -0.2526 -0.2526 0.8457 0.8457 2.3321 2.3321 3.5554 3.5554 4.3721 4.3721 4.4961 4.4961 5.5086 5.5086 10.2666 10.2666 10.5624 10.5624 10.8237 10.8237 12.0983 12.0983 13.2540 13.2540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1189-0.2598 ( 4266 PWs) bands (ev): -68.3047 -68.3047 -68.3047 -68.3047 -68.3017 -68.3017 -68.3017 -68.3017 -35.2574 -35.2574 -35.2572 -35.2572 -35.2454 -35.2454 -35.2453 -35.2453 -34.9815 -34.9815 -34.9787 -34.9787 -34.9667 -34.9667 -34.9636 -34.9636 -34.9583 -34.9583 -34.9566 -34.9566 -34.9494 -34.9494 -34.9475 -34.9475 -1.4970 -1.4970 -1.4970 -1.4970 1.4989 1.4989 1.4994 1.4994 4.4715 4.4715 4.4715 4.4715 4.9610 4.9610 4.9622 4.9622 10.4106 10.4106 10.4114 10.4114 11.6685 11.6686 11.6701 11.6701 12.4451 12.4462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2378-0.0000 ( 4247 PWs) bands (ev): -68.3048 -68.3048 -68.3035 -68.3035 -68.3023 -68.3023 -68.3022 -68.3022 -35.2564 -35.2564 -35.2549 -35.2549 -35.2502 -35.2502 -35.2442 -35.2442 -34.9823 -34.9823 -34.9757 -34.9757 -34.9700 -34.9700 -34.9637 -34.9637 -34.9599 -34.9599 -34.9540 -34.9540 -34.9495 -34.9495 -34.9464 -34.9464 -1.8811 -1.8811 -0.8089 -0.8089 1.6674 1.6674 1.7754 1.7754 3.0836 3.0836 3.3066 3.3066 5.5226 5.5226 5.6545 5.6545 10.0113 10.0113 10.2280 10.2280 11.8461 11.8461 12.7298 12.7298 13.2943 13.2943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2378 0.1299 ( 4271 PWs) bands (ev): -68.3046 -68.3046 -68.3035 -68.3035 -68.3025 -68.3025 -68.3022 -68.3022 -35.2559 -35.2559 -35.2541 -35.2541 -35.2503 -35.2503 -35.2455 -35.2455 -34.9810 -34.9810 -34.9761 -34.9761 -34.9702 -34.9702 -34.9656 -34.9656 -34.9579 -34.9579 -34.9535 -34.9535 -34.9501 -34.9501 -34.9475 -34.9475 -1.6216 -1.6216 -0.5648 -0.5648 0.3579 0.3579 1.2693 1.2693 3.8900 3.8900 4.3504 4.3504 5.4898 5.4898 5.6421 5.6421 10.2463 10.2463 10.3698 10.3698 11.3453 11.3453 12.5014 12.5014 13.0000 13.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2378-0.2598 ( 4262 PWs) bands (ev): -68.3040 -68.3040 -68.3040 -68.3040 -68.3024 -68.3024 -68.3024 -68.3024 -35.2545 -35.2545 -35.2544 -35.2544 -35.2485 -35.2485 -35.2484 -35.2484 -34.9788 -34.9788 -34.9773 -34.9773 -34.9696 -34.9696 -34.9679 -34.9679 -34.9548 -34.9548 -34.9540 -34.9540 -34.9502 -34.9502 -34.9493 -34.9493 -0.8630 -0.8630 -0.8628 -0.8628 0.1771 0.1771 0.1774 0.1774 5.0296 5.0296 5.0296 5.0296 5.3035 5.3035 5.3041 5.3041 11.0389 11.0389 11.0395 11.0395 11.3523 11.3523 11.3536 11.3536 12.1401 12.1402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.0000 ( 4274 PWs) bands (ev): -68.3044 -68.3044 -68.3022 -68.3022 -68.3011 -68.3011 -68.3005 -68.3005 -35.2610 -35.2610 -35.2587 -35.2587 -35.2554 -35.2554 -35.2462 -35.2462 -34.9851 -34.9851 -34.9777 -34.9777 -34.9751 -34.9751 -34.9712 -34.9712 -34.9643 -34.9643 -34.9603 -34.9603 -34.9556 -34.9556 -34.9466 -34.9466 -1.5452 -1.5452 1.7865 1.7865 1.9815 1.9815 2.6046 2.6046 2.8394 2.8394 3.3493 3.3493 4.6495 4.6495 4.8418 4.8418 9.5176 9.5176 10.3215 10.3215 10.7013 10.7013 10.7488 10.7488 11.1293 11.1293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000 0.1299 ( 4282 PWs) bands (ev): -68.3041 -68.3041 -68.3027 -68.3027 -68.3009 -68.3009 -68.3006 -68.3006 -35.2610 -35.2610 -35.2596 -35.2596 -35.2536 -35.2536 -35.2475 -35.2475 -34.9848 -34.9848 -34.9787 -34.9787 -34.9754 -34.9754 -34.9711 -34.9711 -34.9644 -34.9644 -34.9613 -34.9613 -34.9531 -34.9531 -34.9469 -34.9469 -1.2902 -1.2902 0.6158 0.6158 2.2976 2.2976 2.9402 2.9402 3.2126 3.2126 3.6785 3.6785 4.2276 4.2276 4.7200 4.7200 9.3971 9.3971 10.0587 10.0587 11.0316 11.0316 11.3160 11.3160 11.5212 11.5212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750-0.0000-0.2598 ( 4282 PWs) bands (ev): -68.3035 -68.3035 -68.3035 -68.3035 -68.3007 -68.3007 -68.3007 -68.3007 -35.2607 -35.2607 -35.2605 -35.2605 -35.2505 -35.2505 -35.2503 -35.2503 -34.9841 -34.9841 -34.9805 -34.9805 -34.9747 -34.9747 -34.9716 -34.9716 -34.9641 -34.9641 -34.9625 -34.9625 -34.9496 -34.9496 -34.9484 -34.9484 -0.5447 -0.5447 -0.5447 -0.5447 2.7683 2.7683 2.7684 2.7684 3.4962 3.4962 3.4965 3.4965 4.4458 4.4458 4.4461 4.4461 9.7818 9.7818 9.7878 9.7878 10.7053 10.7053 10.7124 10.7124 12.4020 12.4024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1189-0.0000 ( 4270 PWs) bands (ev): -68.3040 -68.3040 -68.3021 -68.3021 -68.3013 -68.3013 -68.3008 -68.3008 -35.2600 -35.2600 -35.2583 -35.2583 -35.2558 -35.2558 -35.2476 -35.2476 -34.9845 -34.9845 -34.9799 -34.9799 -34.9752 -34.9752 -34.9716 -34.9716 -34.9621 -34.9621 -34.9599 -34.9599 -34.9547 -34.9547 -34.9477 -34.9477 -1.3308 -1.3308 1.5762 1.5762 1.9645 1.9645 2.1832 2.1832 2.6548 2.6548 4.2218 4.2218 4.2349 4.2349 4.7979 4.7979 9.4380 9.4380 9.5471 9.5471 10.3359 10.3359 11.4274 11.4274 11.6950 11.6950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1189 0.1299 ( 4281 PWs) bands (ev): -68.3038 -68.3038 -68.3025 -68.3025 -68.3011 -68.3011 -68.3008 -68.3008 -35.2600 -35.2600 -35.2591 -35.2591 -35.2543 -35.2543 -35.2488 -35.2488 -34.9842 -34.9842 -34.9800 -34.9800 -34.9761 -34.9761 -34.9720 -34.9720 -34.9623 -34.9623 -34.9599 -34.9599 -34.9529 -34.9529 -34.9479 -34.9479 -1.0783 -1.0783 0.7956 0.7956 1.8057 1.8057 2.3544 2.3544 3.3606 3.3606 3.9715 3.9715 4.1168 4.1168 4.7832 4.7832 9.5157 9.5157 10.0349 10.0349 10.6450 10.6450 11.1993 11.1993 11.8446 11.8446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.1189-0.2598 ( 4286 PWs) bands (ev): -68.3032 -68.3032 -68.3032 -68.3032 -68.3009 -68.3009 -68.3009 -68.3009 -35.2599 -35.2599 -35.2597 -35.2597 -35.2515 -35.2515 -35.2514 -35.2514 -34.9838 -34.9838 -34.9806 -34.9806 -34.9760 -34.9760 -34.9730 -34.9730 -34.9618 -34.9618 -34.9606 -34.9606 -34.9502 -34.9502 -34.9491 -34.9491 -0.3419 -0.3419 -0.3419 -0.3419 2.2414 2.2414 2.2417 2.2417 3.4762 3.4762 3.4764 3.4764 4.5945 4.5945 4.5950 4.5950 10.1393 10.1393 10.1404 10.1404 10.7720 10.7720 10.7732 10.7732 12.9661 12.9662 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2378-0.0000 ( 4271 PWs) bands (ev): -68.3031 -68.3031 -68.3020 -68.3020 -68.3018 -68.3018 -68.3013 -68.3013 -35.2589 -35.2589 -35.2569 -35.2569 -35.2555 -35.2555 -35.2512 -35.2512 -34.9852 -34.9852 -34.9795 -34.9795 -34.9765 -34.9765 -34.9725 -34.9725 -34.9614 -34.9614 -34.9562 -34.9562 -34.9535 -34.9535 -34.9502 -34.9502 -0.6990 -0.6990 0.3094 0.3094 2.4025 2.4025 2.4186 2.4186 2.7453 2.7453 3.3780 3.3780 4.6682 4.6682 4.7273 4.7273 9.0190 9.0190 9.0409 9.0409 10.8767 10.8767 10.9230 10.9230 11.8013 11.8013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2378 0.1299 ( 4270 PWs) bands (ev): -68.3030 -68.3030 -68.3022 -68.3022 -68.3017 -68.3017 -68.3014 -68.3014 -35.2585 -35.2585 -35.2569 -35.2569 -35.2553 -35.2553 -35.2521 -35.2521 -34.9843 -34.9843 -34.9799 -34.9799 -34.9773 -34.9773 -34.9740 -34.9740 -34.9596 -34.9596 -34.9560 -34.9560 -34.9530 -34.9530 -34.9506 -34.9506 -0.4553 -0.4553 0.5306 0.5306 1.3363 1.3363 2.0382 2.0382 3.2804 3.2804 3.7237 3.7237 4.4493 4.4493 4.7284 4.7284 9.3779 9.3779 9.6682 9.6682 10.8182 10.8182 11.7668 11.7668 12.3963 12.3963 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3750 0.2378-0.2598 ( 4270 PWs) bands (ev): -68.3026 -68.3026 -68.3026 -68.3026 -68.3015 -68.3015 -68.3015 -68.3015 -35.2578 -35.2578 -35.2576 -35.2576 -35.2539 -35.2539 -35.2538 -35.2538 -34.9827 -34.9827 -34.9811 -34.9811 -34.9774 -34.9774 -34.9758 -34.9758 -34.9572 -34.9572 -34.9565 -34.9565 -34.9521 -34.9521 -34.9515 -34.9515 0.2475 0.2475 0.2476 0.2476 1.1858 1.1858 1.1861 1.1861 3.8445 3.8445 3.8445 3.8445 4.3503 4.3503 4.3507 4.3507 10.4927 10.4927 10.4941 10.4941 11.4443 11.4443 11.4449 11.4449 12.5521 12.5527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4282 PWs) bands (ev): -68.3028 -68.3028 -68.3028 -68.3028 -68.3004 -68.3004 -68.3004 -68.3004 -35.2614 -35.2614 -35.2614 -35.2614 -35.2530 -35.2530 -35.2530 -35.2530 -34.9833 -34.9833 -34.9833 -34.9833 -34.9767 -34.9767 -34.9767 -34.9767 -34.9631 -34.9631 -34.9631 -34.9631 -34.9514 -34.9514 -34.9514 -34.9514 0.0744 0.0744 0.0744 0.0744 2.9278 2.9278 2.9278 2.9278 3.7114 3.7114 3.7114 3.7114 3.9372 3.9372 3.9372 3.9372 9.5922 9.5922 9.5922 9.5922 10.7354 10.7354 10.7354 10.7354 11.0195 11.0195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1299 ( 4274 PWs) bands (ev): -68.3028 -68.3028 -68.3028 -68.3028 -68.3004 -68.3004 -68.3004 -68.3004 -35.2614 -35.2614 -35.2613 -35.2613 -35.2532 -35.2532 -35.2532 -35.2532 -34.9840 -34.9840 -34.9826 -34.9826 -34.9779 -34.9779 -34.9767 -34.9767 -34.9640 -34.9640 -34.9632 -34.9632 -34.9505 -34.9505 -34.9498 -34.9498 0.2884 0.2884 0.2885 0.2885 2.1424 2.1424 2.1432 2.1432 3.9289 3.9289 3.9290 3.9290 4.2783 4.2783 4.2800 4.2800 9.4494 9.4494 9.4507 9.4507 10.5104 10.5104 10.5175 10.5175 11.6968 11.6992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.2598 ( 4308 PWs) bands (ev): -68.3028 -68.3028 -68.3028 -68.3028 -68.3004 -68.3004 -68.3004 -68.3004 -35.2613 -35.2613 -35.2613 -35.2613 -35.2535 -35.2535 -35.2535 -35.2535 -34.9834 -34.9834 -34.9834 -34.9834 -34.9779 -34.9779 -34.9779 -34.9779 -34.9639 -34.9639 -34.9639 -34.9639 -34.9491 -34.9491 -34.9491 -34.9491 0.6823 0.6823 0.6823 0.6823 1.4220 1.4220 1.4220 1.4220 4.1018 4.1018 4.1018 4.1018 4.3940 4.3940 4.3940 4.3940 9.6990 9.6990 9.6990 9.6990 9.9676 9.9676 9.9676 9.9676 12.1640 12.1640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1189 0.0000 ( 4274 PWs) bands (ev): -68.3026 -68.3026 -68.3026 -68.3026 -68.3006 -68.3006 -68.3006 -68.3006 -35.2608 -35.2608 -35.2608 -35.2608 -35.2539 -35.2539 -35.2539 -35.2539 -34.9838 -34.9838 -34.9838 -34.9838 -34.9774 -34.9774 -34.9774 -34.9774 -34.9615 -34.9615 -34.9615 -34.9615 -34.9518 -34.9518 -34.9518 -34.9518 0.2702 0.2702 0.2702 0.2702 2.5669 2.5669 2.5669 2.5669 3.7714 3.7714 3.7714 3.7714 3.8617 3.8617 3.8617 3.8617 10.0229 10.0229 10.0229 10.0229 10.0532 10.0532 10.0532 10.0532 10.7128 10.7128 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1189 0.1299 ( 4272 PWs) bands (ev): -68.3026 -68.3026 -68.3026 -68.3026 -68.3006 -68.3006 -68.3006 -68.3006 -35.2607 -35.2607 -35.2607 -35.2607 -35.2541 -35.2541 -35.2541 -35.2541 -34.9843 -34.9843 -34.9828 -34.9828 -34.9791 -34.9791 -34.9774 -34.9774 -34.9617 -34.9617 -34.9615 -34.9615 -34.9509 -34.9509 -34.9505 -34.9505 0.4783 0.4783 0.4784 0.4784 2.1591 2.1591 2.1598 2.1598 3.4850 3.4850 3.4853 3.4853 4.1794 4.1794 4.1815 4.1815 9.6466 9.6466 9.6500 9.6500 10.7231 10.7231 10.7241 10.7241 11.6770 11.6770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1189-0.2598 ( 4292 PWs) bands (ev): -68.3026 -68.3026 -68.3026 -68.3026 -68.3006 -68.3006 -68.3006 -68.3006 -35.2607 -35.2607 -35.2607 -35.2607 -35.2543 -35.2543 -35.2543 -35.2543 -34.9836 -34.9836 -34.9836 -34.9836 -34.9790 -34.9790 -34.9790 -34.9790 -34.9617 -34.9617 -34.9617 -34.9617 -34.9498 -34.9498 -34.9498 -34.9498 0.8573 0.8573 0.8573 0.8573 1.5559 1.5559 1.5559 1.5559 3.6495 3.6495 3.6495 3.6495 4.0456 4.0456 4.0456 4.0456 10.0318 10.0318 10.0318 10.0318 10.6645 10.6645 10.6645 10.6645 12.4779 12.4779 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2378 0.0000 ( 4280 PWs) bands (ev): -68.3020 -68.3020 -68.3020 -68.3020 -68.3012 -68.3012 -68.3012 -68.3012 -35.2590 -35.2590 -35.2590 -35.2590 -35.2560 -35.2560 -35.2560 -35.2560 -34.9845 -34.9845 -34.9845 -34.9845 -34.9781 -34.9781 -34.9781 -34.9781 -34.9587 -34.9587 -34.9587 -34.9587 -34.9527 -34.9527 -34.9527 -34.9527 0.8366 0.8366 0.8366 0.8366 1.6891 1.6891 1.6891 1.6891 3.8750 3.8750 3.8750 3.8750 3.8849 3.8849 3.8849 3.8849 9.3346 9.3346 9.3346 9.3346 9.3630 9.3630 9.3630 9.3630 12.6749 12.6749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2378 0.1299 ( 4274 PWs) bands (ev): -68.3020 -68.3020 -68.3020 -68.3020 -68.3012 -68.3012 -68.3012 -68.3012 -35.2590 -35.2590 -35.2590 -35.2590 -35.2562 -35.2562 -35.2562 -35.2562 -34.9848 -34.9848 -34.9832 -34.9832 -34.9805 -34.9805 -34.9785 -34.9785 -34.9584 -34.9584 -34.9573 -34.9573 -34.9528 -34.9528 -34.9521 -34.9521 1.0198 1.0198 1.0200 1.0200 1.7666 1.7666 1.7670 1.7670 3.3037 3.3037 3.3039 3.3039 3.7466 3.7466 3.7479 3.7479 9.7873 9.7873 9.7895 9.7895 10.4622 10.4622 10.4625 10.4625 12.7307 12.7310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2378-0.2598 ( 4280 PWs) bands (ev): -68.3020 -68.3020 -68.3020 -68.3020 -68.3012 -68.3012 -68.3012 -68.3012 -35.2590 -35.2590 -35.2590 -35.2590 -35.2565 -35.2565 -35.2565 -35.2565 -34.9837 -34.9837 -34.9837 -34.9837 -34.9808 -34.9808 -34.9808 -34.9808 -34.9571 -34.9571 -34.9571 -34.9571 -34.9522 -34.9522 -34.9522 -34.9522 1.3294 1.3294 1.3294 1.3294 1.7320 1.7320 1.7320 1.7320 3.0346 3.0346 3.0346 3.0346 3.3467 3.3467 3.3467 3.3467 10.8268 10.8268 10.8268 10.8268 11.4662 11.4662 11.4662 11.4662 12.9348 12.9348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.2162 ev ! total energy = -516.21999417 Ry Harris-Foulkes estimate = -516.21999417 Ry estimated scf accuracy < 4.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -385.85529155 Ry hartree contribution = 192.24910796 Ry xc contribution = -76.78958829 Ry ewald contribution = -245.82422230 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file MgH2.save init_run : 1.17s CPU 1.26s WALL ( 1 calls) electrons : 29.61s CPU 30.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.06s CPU 1.13s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 26.12s CPU 26.64s WALL ( 7 calls) sum_band : 3.38s CPU 3.44s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.02s WALL ( 8 calls) newd : 0.06s CPU 0.05s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 675 calls) cegterg : 25.75s CPU 26.15s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.10s CPU 0.10s WALL ( 315 calls) addusdens : 0.03s CPU 0.03s WALL ( 7 calls) Called by *egterg: h_psi : 16.11s CPU 16.52s WALL ( 1295 calls) s_psi : 0.38s CPU 0.36s WALL ( 1295 calls) g_psi : 0.05s CPU 0.04s WALL ( 935 calls) cdiaghg : 7.27s CPU 7.36s WALL ( 1250 calls) cegterg:over : 0.82s CPU 0.89s WALL ( 935 calls) cegterg:upda : 0.83s CPU 0.73s WALL ( 935 calls) cegterg:last : 0.29s CPU 0.30s WALL ( 315 calls) cdiaghg:chol : 0.46s CPU 0.42s WALL ( 1250 calls) cdiaghg:inve : 0.25s CPU 0.26s WALL ( 1250 calls) cdiaghg:para : 0.43s CPU 0.43s WALL ( 2500 calls) Called by h_psi: h_psi:vloc : 14.92s CPU 15.29s WALL ( 1295 calls) h_psi:vnl : 1.09s CPU 1.17s WALL ( 1295 calls) add_vuspsi : 0.40s CPU 0.43s WALL ( 1295 calls) General routines calbec : 0.89s CPU 0.95s WALL ( 1610 calls) fft : 0.04s CPU 0.06s WALL ( 232 calls) ffts : 0.01s CPU 0.01s WALL ( 60 calls) fftw : 16.60s CPU 17.14s WALL ( 229608 calls) interpolate : 0.02s CPU 0.02s WALL ( 60 calls) Parallel routines fft_scatter : 6.65s CPU 6.92s WALL ( 229900 calls) PWSCF : 33.28s CPU 35.39s WALL This run was terminated on: 18:56:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=